============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 10 0.840 48.370 30.450 46.645 -99.200 -91.000 HIS 23 0.900 54.426 7.859 42.062 -99.200 -91.000 PHE 27 1.000 54.516 24.023 40.632 -99.200 -91.000 TYR 45 0.840 58.762 30.731 46.573 -99.200 -91.000 TYR 47 0.840 59.336 22.632 44.482 -99.200 -91.000 HIS 51 0.900 49.875 12.549 45.204 -99.200 -91.000 TRP 79 1.040 66.448 25.584 60.499 -99.200 -91.000 TRP6 79 1.020 66.938 23.358 61.141 -99.200 -91.000 TRP 82 1.040 65.897 19.200 64.418 -99.200 -91.000 TRP6 82 1.020 65.858 17.986 62.384 -99.200 -91.000 TRP 83 1.040 65.416 19.922 69.048 -99.200 -91.000 TRP6 83 1.020 65.653 17.589 69.360 -99.200 -91.000 HIS 86 0.900 63.859 14.785 66.850 -99.200 -91.000 TYR 87 0.840 56.388 11.232 69.289 -99.200 -91.000 HIS 93 0.900 55.833 14.950 52.998 -99.200 -91.000 TRP 106 1.040 68.119 33.010 56.480 -99.200 -91.000 TRP6 106 1.020 70.012 34.213 57.245 -99.200 -91.000 TRP 118 1.040 73.892 39.386 45.773 -99.200 -91.000 TRP6 118 1.020 76.119 40.078 45.379 -99.200 -91.000 PHE 121 1.000 71.992 34.102 52.743 -99.200 -91.000 TYR 124 0.840 82.936 33.535 44.375 -99.200 -91.000 TYR 131 0.840 71.105 22.000 35.674 -99.200 -91.000 PHE 151 1.000 65.154 23.572 27.944 -99.200 -91.000 PHE 156 1.000 68.095 27.916 30.749 -99.200 -91.000 HIS 180 0.900 69.374 19.597 18.037 -99.200 -91.000 PHE 185 1.000 74.487 22.971 25.269 -99.200 -91.000 TRP 193 1.040 69.147 3.595 35.189 -99.200 -91.000 TRP6 193 1.020 70.648 5.365 34.706 -99.200 -91.000 PHE 208 1.000 76.238 8.613 23.736 -99.200 -91.000 HIS 211 0.900 79.367 19.632 33.866 -99.200 -91.000 TRP 212 1.040 74.936 16.600 36.860 -99.200 -91.000 TRP6 212 1.020 75.367 18.895 37.259 -99.200 -91.000 HIS 234 0.900 79.458 8.714 33.318 -99.200 -91.000 HIS 243 0.900 63.874 15.530 51.828 -99.200 -91.000 TYR 246 0.840 71.953 15.860 61.971 -99.200 -91.000 PHE 248 1.000 72.835 17.434 50.830 -99.200 -91.000 HIS 249 0.900 78.851 13.963 58.791 -99.200 -91.000 TYR 270 0.840 67.715 31.805 51.196 -99.200 -91.000 PHE 273 1.000 71.783 25.824 48.982 -99.200 -91.000 HIS 289 0.900 65.134 19.623 42.349 -99.200 -91.000 HIS 292 0.900 65.308 29.937 38.242 -99.200 -91.000 HIS 297 0.900 69.226 36.833 46.390 -99.200 -91.000 HIS 304 0.900 81.435 25.614 47.726 -99.200 -91.000 TYR 307 0.840 77.476 24.569 33.834 -99.200 -91.000 HIS 310 0.900 62.491 22.792 37.750 -99.200 -91.000 HIS 312 0.900 61.164 32.809 35.959 -99.200 -91.000 TYR 314 0.840 51.314 31.674 38.510 -99.200 -91.000 HIS 332 0.900 62.602 36.349 48.519 -99.200 -91.000 PHE 338 1.000 51.262 35.970 47.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovlC1 LEU 3 HA -0.00 0.08 0.14 -0.75 4.35 3.81 2ovlC1 LEU 3 HB2 -0.00 -0.07 -0.07 -0.04 1.64 1.45 2ovlC1 LEU 3 HB3 -0.00 0.07 -0.17 -0.04 1.64 1.49 2ovlC1 LEU 3 HG -0.00 -0.06 -0.01 -0.04 1.64 1.52 2ovlC1 LEU 3 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 2ovlC1 LEU 3 HD23 -0.00 0.03 -0.20 -0.04 0.89 0.67 2ovlC1 ILE 4 H 0.00 0.59 0.23 -0.55 8.25 8.52 2ovlC1 ILE 4 HA 0.00 0.09 0.73 -0.75 4.18 4.24 2ovlC1 ILE 4 HB 0.01 0.22 0.10 -0.04 1.89 2.18 2ovlC1 ILE 4 HG12 0.00 -0.04 -0.10 -0.04 1.49 1.31 2ovlC1 ILE 4 HG13 -0.00 0.01 0.00 -0.04 1.21 1.18 2ovlC1 ILE 4 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.61 2ovlC1 ILE 4 HD13 0.01 0.02 -0.09 -0.04 0.88 0.77 2ovlC1 GLU 5 H 0.00 0.61 0.43 -0.55 8.60 9.09 2ovlC1 GLU 5 HA 0.00 0.16 0.98 -0.75 4.29 4.67 2ovlC1 GLU 5 HB2 -0.00 0.07 -0.09 -0.04 2.09 2.03 2ovlC1 GLU 5 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 2ovlC1 GLU 5 HG2 -0.00 0.00 -0.05 -0.04 2.34 2.25 2ovlC1 GLU 5 HG3 -0.00 -0.00 -0.33 -0.04 2.34 1.97 2ovlC1 ARG 6 H 0.00 0.36 0.30 -0.55 8.46 8.56 2ovlC1 ARG 6 HA 0.00 0.19 0.89 -0.75 4.34 4.67 2ovlC1 ARG 6 HB2 -0.00 0.03 -0.19 -0.04 1.90 1.69 2ovlC1 ARG 6 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.75 2ovlC1 ARG 6 HG2 -0.01 0.00 -0.20 -0.04 1.67 1.42 2ovlC1 ARG 6 HG3 -0.01 0.04 0.04 -0.04 1.67 1.70 2ovlC1 ARG 6 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.11 2ovlC1 ARG 6 HD3 -0.02 -0.02 -0.10 -0.04 3.22 3.05 2ovlC1 VAL 7 H 0.00 0.27 0.12 -0.55 8.24 8.08 2ovlC1 VAL 7 HA 0.02 0.29 0.96 -0.75 4.13 4.64 2ovlC1 VAL 7 HB 0.01 0.00 0.11 -0.04 2.12 2.20 2ovlC1 VAL 7 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 2ovlC1 VAL 7 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.66 2ovlC1 ARG 8 H 0.01 0.64 0.26 -0.55 8.46 8.83 2ovlC1 ARG 8 HA -0.00 0.19 1.08 -0.75 4.34 4.85 2ovlC1 ARG 8 HB2 -0.04 -0.03 0.15 -0.04 1.90 1.94 2ovlC1 ARG 8 HB3 -0.03 0.03 -0.05 -0.04 1.80 1.71 2ovlC1 ARG 8 HG2 -0.02 0.06 -0.08 -0.04 1.67 1.59 2ovlC1 ARG 8 HG3 -0.02 -0.06 -0.24 -0.04 1.67 1.31 2ovlC1 ARG 8 HD2 -0.06 0.01 -0.06 -0.04 3.22 3.07 2ovlC1 ARG 8 HD3 -0.04 0.00 -0.07 -0.04 3.22 3.08 2ovlC1 THR 9 H 0.01 0.22 0.17 -0.55 8.28 8.13 2ovlC1 THR 9 HA 0.06 0.34 1.08 -0.75 4.39 5.12 2ovlC1 THR 9 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 2ovlC1 THR 9 HG23 0.04 0.05 -0.05 -0.04 1.22 1.21 2ovlC1 ASP 10 H 0.10 0.56 0.33 -0.55 8.40 8.85 2ovlC1 ASP 10 HA -0.09 0.18 0.90 -0.75 4.63 4.86 2ovlC1 ASP 10 HB2 0.27 -0.05 -0.02 -0.04 2.71 2.87 2ovlC1 ASP 10 HB3 -0.40 0.03 -0.06 -0.04 2.70 2.22 2ovlC1 LEU 11 H -0.30 0.27 0.16 -0.55 8.37 7.95 2ovlC1 LEU 11 HA -0.02 0.34 1.10 -0.75 4.35 5.02 2ovlC1 LEU 11 HB2 -0.03 -0.02 -0.08 -0.04 1.64 1.46 2ovlC1 LEU 11 HB3 -0.10 0.07 0.11 -0.04 1.64 1.68 2ovlC1 LEU 11 HG -0.03 0.01 -0.32 -0.04 1.64 1.25 2ovlC1 LEU 11 HD13 0.05 0.05 -0.16 -0.04 0.93 0.82 2ovlC1 LEU 11 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 2ovlC1 TYR 12 H 0.15 0.72 0.37 -0.55 8.29 8.98 2ovlC1 TYR 12 HA -0.03 0.18 0.95 -0.75 4.56 4.91 2ovlC1 TYR 12 HB2 -0.10 -0.07 -0.04 -0.04 3.06 2.81 2ovlC1 TYR 12 HB3 -0.12 0.07 -0.13 -0.04 2.98 2.76 2ovlC1 TYR 12 HD2 -0.01 0.14 -0.23 -0.04 7.15 7.00 2ovlC1 TYR 12 HE2 0.13 -0.01 -0.29 -0.04 6.85 6.64 2ovlC1 ARG 13 H 0.03 0.63 0.17 -0.55 8.46 8.74 2ovlC1 ARG 13 HA -0.06 0.19 1.01 -0.75 4.34 4.72 2ovlC1 ARG 13 HB2 -0.03 0.07 0.15 -0.04 1.90 2.04 2ovlC1 ARG 13 HB3 -0.06 0.02 0.04 -0.04 1.80 1.76 2ovlC1 ARG 13 HG2 -0.04 0.04 -0.12 -0.04 1.67 1.50 2ovlC1 ARG 13 HG3 -0.02 -0.08 -0.15 -0.04 1.67 1.38 2ovlC1 ARG 13 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2ovlC1 ARG 13 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 2ovlC1 ILE 14 H -0.39 0.50 0.25 -0.55 8.25 8.06 2ovlC1 ILE 14 HA -0.27 0.17 0.74 -0.75 4.18 4.06 2ovlC1 ILE 14 HB -1.73 -0.06 0.16 -0.04 1.89 0.22 2ovlC1 ILE 14 HG12 -0.31 -0.01 -0.00 -0.04 1.49 1.13 2ovlC1 ILE 14 HG13 -0.26 -0.02 -0.02 -0.04 1.21 0.87 2ovlC1 ILE 14 HG23 -0.21 0.05 -0.04 -0.04 0.93 0.69 2ovlC1 ILE 14 HD13 -0.47 -0.00 -0.20 -0.04 0.88 0.16 2ovlC1 PRO 15 HA -0.11 0.09 0.60 -0.51 4.44 4.51 2ovlC1 PRO 15 HB2 -0.03 0.06 -0.03 -0.04 2.28 2.24 2ovlC1 PRO 15 HB3 -0.05 0.02 0.09 -0.04 2.02 2.03 2ovlC1 PRO 15 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 2ovlC1 PRO 15 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2ovlC1 PRO 15 HD2 -0.06 0.02 0.28 -0.04 3.68 3.88 2ovlC1 PRO 15 HD3 -0.08 0.31 0.30 -0.04 3.65 4.13 2ovlC1 LEU 16 H -0.03 0.21 0.23 -0.55 8.37 8.24 2ovlC1 LEU 16 HA 0.02 0.17 0.85 -0.75 4.35 4.64 2ovlC1 LEU 16 HB2 0.03 0.12 0.27 -0.04 1.64 2.02 2ovlC1 LEU 16 HB3 0.07 -0.05 0.13 -0.04 1.64 1.75 2ovlC1 LEU 16 HG 0.01 0.04 0.13 -0.04 1.64 1.78 2ovlC1 LEU 16 HD13 0.13 -0.01 0.05 -0.04 0.93 1.05 2ovlC1 LEU 16 HD23 0.24 0.00 -0.11 -0.04 0.89 0.98 2ovlC1 PRO 17 HA 0.00 0.04 0.36 -0.51 4.44 4.33 2ovlC1 PRO 17 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 2ovlC1 PRO 17 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2ovlC1 PRO 17 HG2 0.03 0.01 0.03 -0.04 2.03 2.05 2ovlC1 PRO 17 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2ovlC1 PRO 17 HD2 0.05 0.09 0.26 -0.04 3.68 4.04 2ovlC1 PRO 17 HD3 0.03 0.17 0.20 -0.04 3.65 4.00 2ovlC1 THR 18 H 0.02 0.13 -0.45 -0.55 8.28 7.44 2ovlC1 THR 18 HA 0.01 0.15 0.71 -0.75 4.39 4.50 2ovlC1 THR 18 HB 0.02 0.01 -0.14 -0.04 4.32 4.17 2ovlC1 THR 18 HG23 0.00 -0.03 0.10 -0.04 1.22 1.24 2ovlC1 ARG 19 H 0.01 0.11 0.11 -0.55 8.46 8.14 2ovlC1 ARG 19 HA 0.02 0.15 0.78 -0.75 4.34 4.54 2ovlC1 ARG 19 HB2 0.01 -0.05 0.17 -0.04 1.90 1.99 2ovlC1 ARG 19 HB3 0.02 0.03 -0.02 -0.04 1.80 1.79 2ovlC1 ARG 19 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.60 2ovlC1 ARG 19 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 2ovlC1 ARG 19 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 2ovlC1 ARG 19 HD3 0.02 0.10 0.08 -0.04 3.22 3.38 2ovlC1 LEU 20 H 0.04 0.21 0.26 -0.55 8.37 8.34 2ovlC1 LEU 20 HA 0.04 0.24 0.88 -0.75 4.35 4.76 2ovlC1 LEU 20 HB2 0.08 0.01 0.11 -0.04 1.64 1.80 2ovlC1 LEU 20 HB3 0.07 0.00 0.15 -0.04 1.64 1.82 2ovlC1 LEU 20 HG 0.07 0.06 -0.05 -0.04 1.64 1.68 2ovlC1 LEU 20 HD13 0.11 -0.01 0.02 -0.04 0.93 1.01 2ovlC1 LEU 20 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 2ovlC1 THR 21 H 0.04 0.38 0.11 -0.55 8.28 8.26 2ovlC1 THR 21 HA 0.04 0.53 0.83 -0.75 4.39 5.04 2ovlC1 THR 21 HB 0.03 -0.01 -0.06 -0.04 4.32 4.24 2ovlC1 THR 21 HG23 0.03 0.02 -0.45 -0.04 1.22 0.78 2ovlC1 ASP 22 H 0.04 0.20 0.16 -0.55 8.40 8.25 2ovlC1 ASP 22 HA 0.00 0.08 0.49 -0.75 4.63 4.45 2ovlC1 ASP 22 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 2ovlC1 ASP 22 HB3 0.03 0.06 -0.25 -0.04 2.70 2.50 2ovlC1 SER 23 H -0.05 0.27 0.02 -0.55 8.46 8.14 2ovlC1 SER 23 HA -0.03 -0.01 0.27 -0.75 4.49 3.97 2ovlC1 SER 23 HB2 -0.12 -0.02 0.05 -0.04 3.95 3.82 2ovlC1 SER 23 HB3 -0.15 0.13 0.18 -0.04 3.93 4.05 2ovlC1 THR 24 H -0.03 0.17 -0.19 -0.55 8.28 7.68 2ovlC1 THR 24 HA -0.00 0.09 0.99 -0.75 4.39 4.72 2ovlC1 THR 24 HB -0.07 -0.09 0.03 -0.04 4.32 4.15 2ovlC1 THR 24 HG23 -0.07 0.01 0.05 -0.04 1.22 1.16 2ovlC1 HIS 25 H 0.14 0.15 0.13 -0.55 8.41 8.28 2ovlC1 HIS 25 HA 0.03 -0.06 0.37 -0.75 4.63 4.21 2ovlC1 HIS 25 HB2 0.03 0.09 -0.26 -0.04 3.26 3.08 2ovlC1 HIS 25 HB3 0.06 0.05 0.22 -0.04 3.20 3.49 2ovlC1 HIS 25 HD2 0.02 -0.01 0.10 -0.04 6.97 7.03 2ovlC1 HIS 25 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.64 2ovlC1 GLY 26 H 0.08 0.12 -0.04 -0.55 8.43 8.05 2ovlC1 GLY 26 HA2 0.07 0.20 0.47 -0.51 4.01 4.24 2ovlC1 GLY 26 HA3 0.05 -0.24 0.38 -0.51 4.01 3.68 2ovlC1 ALA 27 H 0.03 -0.01 -0.21 -0.55 8.40 7.66 2ovlC1 ALA 27 HA 0.03 0.15 0.29 -0.75 4.34 4.05 2ovlC1 ALA 27 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2ovlC1 ASP 30 HA -0.11 0.05 0.36 -0.75 4.63 4.18 2ovlC1 ASP 30 HB2 -0.17 0.08 -0.26 -0.04 2.71 2.32 2ovlC1 ASP 30 HB3 -0.08 -0.13 0.04 -0.04 2.70 2.48 2ovlC1 PHE 31 H -0.55 0.52 0.30 -0.55 8.34 8.05 2ovlC1 PHE 31 HA 0.05 -0.02 0.99 -0.75 4.62 4.89 2ovlC1 PHE 31 HB2 0.14 0.17 0.18 -0.04 3.15 3.60 2ovlC1 PHE 31 HB3 0.07 0.04 -0.05 -0.04 3.06 3.07 2ovlC1 PHE 31 HD2 0.02 0.00 -0.33 -0.04 7.28 6.94 2ovlC1 PHE 31 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.19 2ovlC1 PHE 31 HZ -0.11 0.02 0.00 -0.04 7.32 7.19 2ovlC1 GLU 32 H 0.28 0.30 0.24 -0.55 8.60 8.88 2ovlC1 GLU 32 HA 0.11 0.34 0.99 -0.75 4.29 4.97 2ovlC1 GLU 32 HB2 0.15 -0.11 0.12 -0.04 2.09 2.21 2ovlC1 GLU 32 HB3 0.10 0.03 -0.03 -0.04 1.99 2.05 2ovlC1 GLU 32 HG2 0.03 0.11 -0.11 -0.04 2.34 2.33 2ovlC1 GLU 32 HG3 0.06 0.01 -0.15 -0.04 2.34 2.22 2ovlC1 LEU 33 H 0.17 0.69 0.41 -0.55 8.37 9.10 2ovlC1 LEU 33 HA 0.30 0.20 0.98 -0.75 4.35 5.08 2ovlC1 LEU 33 HB2 0.27 0.01 0.02 -0.04 1.64 1.90 2ovlC1 LEU 33 HB3 0.15 -0.05 0.13 -0.04 1.64 1.83 2ovlC1 LEU 33 HG 0.13 -0.03 -0.34 -0.04 1.64 1.35 2ovlC1 LEU 33 HD13 0.03 0.06 -0.03 -0.04 0.93 0.94 2ovlC1 LEU 33 HD23 -0.28 -0.01 -0.10 -0.04 0.89 0.46 2ovlC1 ILE 34 H 0.23 0.71 0.36 -0.55 8.25 9.01 2ovlC1 ILE 34 HA 0.16 0.36 1.16 -0.75 4.18 5.10 2ovlC1 ILE 34 HB 0.14 -0.09 0.10 -0.04 1.89 1.99 2ovlC1 ILE 34 HG12 0.08 -0.02 -0.11 -0.04 1.49 1.39 2ovlC1 ILE 34 HG13 0.09 0.04 -0.14 -0.04 1.21 1.16 2ovlC1 ILE 34 HG23 0.10 0.02 -0.17 -0.04 0.93 0.84 2ovlC1 ILE 34 HD13 0.14 -0.10 -0.34 -0.04 0.88 0.53 2ovlC1 THR 35 H 0.26 0.46 0.29 -0.55 8.28 8.74 2ovlC1 THR 35 HA 0.31 0.21 1.11 -0.75 4.39 5.27 2ovlC1 THR 35 HB 0.42 0.03 0.04 -0.04 4.32 4.76 2ovlC1 THR 35 HG23 0.13 -0.01 -0.15 -0.04 1.22 1.15 2ovlC1 VAL 36 H 0.25 0.82 0.44 -0.55 8.24 9.20 2ovlC1 VAL 36 HA 0.12 0.29 0.96 -0.75 4.13 4.73 2ovlC1 VAL 36 HB 0.13 -0.03 -0.07 -0.04 2.12 2.11 2ovlC1 VAL 36 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 2ovlC1 VAL 36 HG23 0.11 0.00 -0.36 -0.04 0.95 0.66 2ovlC1 ARG 37 H 0.06 0.54 0.27 -0.55 8.46 8.78 2ovlC1 ARG 37 HA 0.10 0.37 1.15 -0.75 4.34 5.20 2ovlC1 ARG 37 HB2 -0.04 -0.03 0.16 -0.04 1.90 1.95 2ovlC1 ARG 37 HB3 -0.02 0.01 -0.05 -0.04 1.80 1.70 2ovlC1 ARG 37 HG2 0.09 0.05 -0.07 -0.04 1.67 1.70 2ovlC1 ARG 37 HG3 0.09 -0.06 -0.29 -0.04 1.67 1.37 2ovlC1 ARG 37 HD2 -0.28 0.01 -0.07 -0.04 3.22 2.83 2ovlC1 ARG 37 HD3 -0.66 -0.01 -0.08 -0.04 3.22 2.43 2ovlC1 ILE 38 H 0.06 0.63 0.32 -0.55 8.25 8.71 2ovlC1 ILE 38 HA 0.02 0.36 1.20 -0.75 4.18 5.01 2ovlC1 ILE 38 HB 0.05 -0.03 0.09 -0.04 1.89 1.95 2ovlC1 ILE 38 HG12 0.04 0.00 -0.09 -0.04 1.49 1.40 2ovlC1 ILE 38 HG13 0.03 0.05 -0.04 -0.04 1.21 1.22 2ovlC1 ILE 38 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.70 2ovlC1 ILE 38 HD13 0.07 -0.06 -0.43 -0.04 0.88 0.41 2ovlC1 GLU 39 H 0.01 0.59 0.38 -0.55 8.60 9.03 2ovlC1 GLU 39 HA 0.01 0.46 1.13 -0.75 4.29 5.13 2ovlC1 GLU 39 HB2 -0.00 -0.03 -0.11 -0.04 2.09 1.91 2ovlC1 GLU 39 HB3 -0.00 -0.12 0.13 -0.04 1.99 1.96 2ovlC1 GLU 39 HG2 -0.00 0.16 -0.15 -0.04 2.34 2.31 2ovlC1 GLU 39 HG3 -0.00 0.10 -0.37 -0.04 2.34 2.03 2ovlC1 ASP 40 H -0.00 0.46 0.26 -0.55 8.40 8.57 2ovlC1 ASP 40 HA -0.00 0.22 1.06 -0.75 4.63 5.15 2ovlC1 ASP 40 HB2 -0.01 0.13 0.22 -0.04 2.71 3.01 2ovlC1 ASP 40 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 2ovlC1 SER 41 H -0.00 0.55 0.28 -0.55 8.46 8.74 2ovlC1 SER 41 HA -0.00 0.07 0.40 -0.75 4.49 4.20 2ovlC1 SER 41 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 2ovlC1 SER 41 HB3 -0.00 0.03 0.10 -0.04 3.93 4.02 2ovlC1 ASP 42 H -0.01 0.01 -0.50 -0.55 8.40 7.35 2ovlC1 ASP 42 HA -0.00 0.26 0.92 -0.75 4.63 5.05 2ovlC1 ASP 42 HB2 -0.01 -0.05 0.04 -0.04 2.71 2.65 2ovlC1 ASP 42 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 2ovlC1 GLY 43 H -0.00 0.46 -0.16 -0.55 8.43 8.18 2ovlC1 GLY 43 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 2ovlC1 GLY 43 HA3 -0.00 0.13 0.51 -0.51 4.01 4.14 2ovlC1 ALA 44 H -0.00 -0.02 -0.33 -0.55 8.40 7.50 2ovlC1 ALA 44 HA 0.00 0.13 0.55 -0.75 4.34 4.27 2ovlC1 ALA 44 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 2ovlC1 THR 45 H 0.01 0.21 0.21 -0.55 8.28 8.16 2ovlC1 THR 45 HA 0.01 0.41 1.21 -0.75 4.39 5.27 2ovlC1 THR 45 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 2ovlC1 THR 45 HG23 0.02 -0.02 -0.32 -0.04 1.22 0.86 2ovlC1 GLY 46 H 0.04 0.74 0.40 -0.55 8.43 9.06 2ovlC1 GLY 46 HA2 0.03 0.13 0.90 -0.51 4.01 4.55 2ovlC1 GLY 46 HA3 0.05 0.12 0.41 -0.51 4.01 4.08 2ovlC1 LEU 47 H 0.12 0.16 0.26 -0.55 8.37 8.36 2ovlC1 LEU 47 HA 0.23 0.27 1.11 -0.75 4.35 5.20 2ovlC1 LEU 47 HB2 0.29 0.00 0.05 -0.04 1.64 1.93 2ovlC1 LEU 47 HB3 0.40 0.01 0.17 -0.04 1.64 2.18 2ovlC1 LEU 47 HG 0.48 -0.04 -0.38 -0.04 1.64 1.67 2ovlC1 LEU 47 HD13 0.42 0.00 0.02 -0.04 0.93 1.33 2ovlC1 LEU 47 HD23 0.33 0.01 -0.11 -0.04 0.89 1.08 2ovlC1 GLY 48 H 0.26 0.67 0.47 -0.55 8.43 9.28 2ovlC1 GLY 48 HA2 0.13 0.08 0.77 -0.51 4.01 4.47 2ovlC1 GLY 48 HA3 0.16 0.20 0.41 -0.51 4.01 4.27 2ovlC1 TYR 49 H -0.16 0.24 0.26 -0.55 8.29 8.08 2ovlC1 TYR 49 HA 0.11 0.20 0.67 -0.75 4.56 4.79 2ovlC1 TYR 49 HB2 0.12 0.11 0.14 -0.04 3.06 3.39 2ovlC1 TYR 49 HB3 0.13 0.01 0.04 -0.04 2.98 3.12 2ovlC1 TYR 49 HD2 0.09 0.02 -0.34 -0.04 7.15 6.89 2ovlC1 TYR 49 HE2 -0.04 -0.02 -0.14 -0.04 6.85 6.61 2ovlC1 THR 50 H 0.27 0.65 0.44 -0.55 8.28 9.09 2ovlC1 THR 50 HA 0.16 0.06 0.72 -0.75 4.39 4.58 2ovlC1 THR 50 HB 0.04 0.04 0.04 -0.04 4.32 4.40 2ovlC1 THR 50 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.10 2ovlC1 TYR 51 H -0.29 0.30 0.26 -0.55 8.29 8.00 2ovlC1 TYR 51 HA 0.13 0.31 0.89 -0.75 4.56 5.13 2ovlC1 TYR 51 HB2 0.03 0.07 0.03 -0.04 3.06 3.15 2ovlC1 TYR 51 HB3 0.04 -0.01 -0.21 -0.04 2.98 2.77 2ovlC1 TYR 51 HD2 -0.01 0.02 -0.28 -0.04 7.15 6.85 2ovlC1 TYR 51 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.73 2ovlC1 THR 52 H 0.27 0.44 0.36 -0.55 8.28 8.80 2ovlC1 THR 52 HA 0.02 0.19 0.86 -0.75 4.39 4.71 2ovlC1 THR 52 HB 0.14 0.17 0.16 -0.04 4.32 4.75 2ovlC1 THR 52 HG23 0.07 -0.02 -0.20 -0.04 1.22 1.03 2ovlC1 VAL 53 H 0.16 0.20 0.16 -0.55 8.24 8.21 2ovlC1 VAL 53 HA 0.24 0.20 0.99 -0.75 4.13 4.80 2ovlC1 VAL 53 HB 0.17 -0.02 0.24 -0.04 2.12 2.47 2ovlC1 VAL 53 HG13 0.16 0.05 -0.07 -0.04 0.97 1.07 2ovlC1 VAL 53 HG23 0.22 0.00 -0.06 -0.04 0.95 1.07 2ovlC1 ASN 54 H 0.14 0.24 0.20 -0.55 8.53 8.56 2ovlC1 ASN 54 HA -0.06 0.10 0.44 -0.75 4.76 4.49 2ovlC1 ASN 54 HB2 0.24 0.24 0.11 -0.04 2.88 3.44 2ovlC1 ASN 54 HB3 -0.11 -0.09 0.07 -0.04 2.79 2.63 2ovlC1 ASN 54 HD21 0.06 0.47 -0.00 -0.04 7.03 7.51 2ovlC1 ASN 54 HD22 0.09 -0.13 -0.06 -0.04 7.74 7.60 2ovlC1 HIS 55 H 0.22 0.44 -0.38 -0.55 8.41 8.14 2ovlC1 HIS 55 HA 0.06 0.14 0.81 -0.75 4.63 4.89 2ovlC1 HIS 55 HB2 0.09 0.06 0.01 -0.04 3.26 3.38 2ovlC1 HIS 55 HB3 0.05 -0.14 0.15 -0.04 3.20 3.22 2ovlC1 HIS 55 HD2 0.02 -0.07 0.03 -0.04 6.97 6.91 2ovlC1 HIS 55 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.68 2ovlC1 GLY 56 H 0.14 0.18 0.13 -0.55 8.43 8.34 2ovlC1 GLY 56 HA2 -0.03 0.02 0.36 -0.51 4.01 3.85 2ovlC1 GLY 56 HA3 0.20 0.20 0.51 -0.51 4.01 4.41 2ovlC1 GLY 57 H 0.09 0.13 -0.57 -0.55 8.43 7.52 2ovlC1 GLY 57 HA2 0.09 0.14 0.23 -0.51 4.01 3.96 2ovlC1 GLY 57 HA3 0.07 0.10 0.17 -0.51 4.01 3.84 2ovlC1 ALA 58 H 0.02 0.09 -0.12 -0.55 8.40 7.84 2ovlC1 ALA 58 HA 0.00 0.13 0.33 -0.75 4.34 4.05 2ovlC1 ALA 58 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 2ovlC1 ALA 59 H -0.01 -0.01 -0.41 -0.55 8.40 7.42 2ovlC1 ALA 59 HA -0.03 0.06 0.37 -0.75 4.34 3.99 2ovlC1 ALA 59 HB3 -0.11 0.04 0.06 -0.04 1.41 1.36 2ovlC1 VAL 60 H 0.04 0.47 -0.10 -0.55 8.24 8.10 2ovlC1 VAL 60 HA 0.04 -0.01 0.29 -0.75 4.13 3.70 2ovlC1 VAL 60 HB 0.07 0.10 0.05 -0.04 2.12 2.30 2ovlC1 VAL 60 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 2ovlC1 VAL 60 HG23 0.13 0.05 0.01 -0.04 0.95 1.10 2ovlC1 ALA 61 H 0.03 0.41 -0.25 -0.55 8.40 8.05 2ovlC1 ALA 61 HA 0.03 0.02 0.36 -0.75 4.34 4.00 2ovlC1 ALA 61 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 2ovlC1 THR 62 H 0.00 0.51 -0.24 -0.55 8.28 8.00 2ovlC1 THR 62 HA -0.00 -0.03 0.23 -0.75 4.39 3.83 2ovlC1 THR 62 HB -0.01 0.19 0.20 -0.04 4.32 4.65 2ovlC1 THR 62 HG23 -0.01 -0.03 0.06 -0.04 1.22 1.20 2ovlC1 VAL 64 HA 0.01 -0.12 0.31 -0.75 4.13 3.57 2ovlC1 VAL 64 HB 0.03 0.08 0.13 -0.04 2.12 2.31 2ovlC1 VAL 64 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 2ovlC1 VAL 64 HG23 0.03 0.07 0.06 -0.04 0.95 1.08 2ovlC1 ASP 65 H 0.01 0.72 -0.21 -0.55 8.40 8.37 2ovlC1 ASP 65 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 2ovlC1 ASP 65 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 2ovlC1 ASP 65 HB3 0.00 0.01 0.04 -0.04 2.70 2.70 2ovlC1 LYS 66 H -0.00 0.70 0.17 -0.55 8.42 8.74 2ovlC1 LYS 66 HA -0.00 0.19 0.97 -0.75 4.32 4.72 2ovlC1 LYS 66 HB2 -0.01 0.13 0.12 -0.04 1.87 2.07 2ovlC1 LYS 66 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.76 2ovlC1 LYS 66 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 2ovlC1 LYS 66 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 2ovlC1 LYS 66 HD2 -0.00 0.08 -0.39 -0.04 1.69 1.33 2ovlC1 LYS 66 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 2ovlC1 LYS 66 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2ovlC1 LYS 66 HE3 -0.00 0.02 0.09 -0.04 2.99 3.05 2ovlC1 ASP 67 H -0.00 0.17 -0.03 -0.55 8.40 8.00 2ovlC1 ASP 67 HA -0.00 0.23 0.92 -0.75 4.63 5.02 2ovlC1 ASP 67 HB2 -0.01 -0.00 -0.04 -0.04 2.71 2.62 2ovlC1 ASP 67 HB3 -0.01 0.03 -0.10 -0.04 2.70 2.58 2ovlC1 LEU 68 H -0.00 0.18 0.04 -0.55 8.37 8.05 2ovlC1 LEU 68 HA 0.00 0.10 0.43 -0.75 4.35 4.13 2ovlC1 LEU 68 HB2 0.00 0.14 0.08 -0.04 1.64 1.82 2ovlC1 LEU 68 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2ovlC1 LEU 68 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 2ovlC1 LEU 68 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 2ovlC1 LEU 68 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 2ovlC1 ARG 69 H 0.01 0.36 -0.25 -0.55 8.46 8.02 2ovlC1 ARG 69 HA 0.01 -0.04 0.32 -0.75 4.34 3.88 2ovlC1 ARG 69 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 2ovlC1 ARG 69 HB3 0.00 0.05 -0.05 -0.04 1.80 1.77 2ovlC1 ARG 69 HG2 0.00 -0.02 -0.31 -0.04 1.67 1.31 2ovlC1 ARG 69 HG3 0.01 -0.12 0.00 -0.04 1.67 1.52 2ovlC1 ARG 69 HD2 0.00 0.11 0.08 -0.04 3.22 3.37 2ovlC1 ARG 69 HD3 0.00 -0.08 0.01 -0.04 3.22 3.11 2ovlC1 GLY 70 H 0.01 0.24 -0.43 -0.55 8.43 7.70 2ovlC1 GLY 70 HA2 0.01 0.02 0.31 -0.51 4.01 3.85 2ovlC1 GLY 70 HA3 0.01 0.05 0.23 -0.51 4.01 3.79 2ovlC1 CYS 71 H 0.02 0.56 -0.46 -0.55 8.50 8.07 2ovlC1 CYS 71 HA 0.03 0.07 0.56 -0.75 4.58 4.48 2ovlC1 CYS 71 HB2 0.02 0.11 0.03 -0.04 2.97 3.09 2ovlC1 CYS 71 HB3 0.04 -0.07 0.08 -0.04 2.97 2.98 2ovlC1 LEU 72 H 0.02 0.43 -0.18 -0.55 8.37 8.08 2ovlC1 LEU 72 HA 0.02 0.12 0.80 -0.75 4.35 4.54 2ovlC1 LEU 72 HB2 0.02 0.03 0.07 -0.04 1.64 1.71 2ovlC1 LEU 72 HB3 0.02 -0.10 -0.09 -0.04 1.64 1.42 2ovlC1 LEU 72 HG 0.02 0.15 -0.19 -0.04 1.64 1.58 2ovlC1 LEU 72 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 2ovlC1 LEU 72 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 2ovlC1 LEU 73 H 0.01 0.40 0.08 -0.55 8.37 8.32 2ovlC1 LEU 73 HA 0.01 0.02 0.29 -0.75 4.35 3.92 2ovlC1 LEU 73 HB2 0.01 0.04 0.09 -0.04 1.64 1.73 2ovlC1 LEU 73 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 2ovlC1 LEU 73 HG 0.01 0.01 0.02 -0.04 1.64 1.63 2ovlC1 LEU 73 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2ovlC1 LEU 73 HD23 0.00 -0.02 -0.22 -0.04 0.89 0.61 2ovlC1 GLY 74 H 0.00 0.65 0.39 -0.55 8.43 8.92 2ovlC1 GLY 74 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 2ovlC1 GLY 74 HA3 0.01 0.10 0.63 -0.51 4.01 4.23 2ovlC1 ALA 75 H 0.01 0.62 -0.02 -0.55 8.40 8.47 2ovlC1 ALA 75 HA 0.01 0.12 0.79 -0.75 4.34 4.50 2ovlC1 ALA 75 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 2ovlC1 ASP 76 H 0.00 0.17 0.15 -0.55 8.40 8.17 2ovlC1 ASP 76 HA -0.01 0.16 0.62 -0.75 4.63 4.65 2ovlC1 ASP 76 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 2ovlC1 ASP 76 HB3 -0.01 -0.03 0.21 -0.04 2.70 2.83 2ovlC1 ALA 77 H -0.02 0.26 0.13 -0.55 8.40 8.23 2ovlC1 ALA 77 HA -0.03 0.11 0.23 -0.75 4.34 3.91 2ovlC1 ALA 77 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.36 2ovlC1 GLU 78 H -0.04 0.03 -0.58 -0.55 8.60 7.47 2ovlC1 GLU 78 HA -0.11 0.17 0.55 -0.75 4.29 4.14 2ovlC1 GLU 78 HB2 -0.04 -0.02 -0.00 -0.04 2.09 1.98 2ovlC1 GLU 78 HB3 -0.05 0.03 0.05 -0.04 1.99 1.97 2ovlC1 GLU 78 HG2 -0.04 -0.06 -0.06 -0.04 2.34 2.14 2ovlC1 GLU 78 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.29 2ovlC1 GLN 79 H -0.04 0.48 -0.29 -0.55 8.47 8.07 2ovlC1 GLN 79 HA -0.04 0.15 0.75 -0.75 4.36 4.46 2ovlC1 GLN 79 HB2 -0.00 0.16 0.20 -0.04 2.15 2.46 2ovlC1 GLN 79 HB3 0.01 -0.13 0.16 -0.04 2.02 2.01 2ovlC1 GLN 79 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.36 2ovlC1 GLN 79 HG3 -0.02 -0.05 -0.08 -0.04 2.39 2.20 2ovlC1 GLN 79 HE21 0.00 0.02 0.04 -0.04 6.97 7.00 2ovlC1 GLN 79 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.65 2ovlC1 ILE 80 H -0.18 0.40 -0.26 -0.55 8.25 7.66 2ovlC1 ILE 80 HA -0.07 0.12 0.28 -0.75 4.18 3.75 2ovlC1 ILE 80 HB -0.44 0.00 0.08 -0.04 1.89 1.48 2ovlC1 ILE 80 HG12 -1.24 -0.01 -0.10 -0.04 1.49 0.11 2ovlC1 ILE 80 HG13 -0.38 -0.02 -0.06 -0.04 1.21 0.72 2ovlC1 ILE 80 HG23 -0.17 -0.01 -0.11 -0.04 0.93 0.60 2ovlC1 ILE 80 HD13 -0.34 0.01 -0.11 -0.04 0.88 0.39 2ovlC1 GLU 81 H -0.00 0.15 -0.12 -0.55 8.60 8.08 2ovlC1 GLU 81 HA 0.15 0.08 0.39 -0.75 4.29 4.15 2ovlC1 GLU 81 HB2 0.05 0.04 0.08 -0.04 2.09 2.22 2ovlC1 GLU 81 HB3 0.05 -0.00 0.03 -0.04 1.99 2.03 2ovlC1 GLU 81 HG2 0.02 0.05 -0.03 -0.04 2.34 2.34 2ovlC1 GLU 81 HG3 0.07 -0.01 -0.12 -0.04 2.34 2.24 2ovlC1 LYS 82 H 0.07 0.10 -0.25 -0.55 8.42 7.79 2ovlC1 LYS 82 HA 0.13 0.05 0.43 -0.75 4.32 4.17 2ovlC1 LYS 82 HB2 0.06 -0.04 0.08 -0.04 1.87 1.93 2ovlC1 LYS 82 HB3 0.05 0.12 0.10 -0.04 1.79 2.02 2ovlC1 LYS 82 HG2 0.08 0.06 -0.21 -0.04 1.46 1.34 2ovlC1 LYS 82 HG3 0.08 -0.03 0.04 -0.04 1.46 1.51 2ovlC1 LYS 82 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 2ovlC1 LYS 82 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 2ovlC1 LYS 82 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 2ovlC1 LYS 82 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97 2ovlC1 ILE 83 H 0.09 0.43 -0.23 -0.55 8.25 8.00 2ovlC1 ILE 83 HA 0.09 0.07 0.40 -0.75 4.18 3.98 2ovlC1 ILE 83 HB 0.08 0.06 0.07 -0.04 1.89 2.06 2ovlC1 ILE 83 HG12 0.03 0.32 0.03 -0.04 1.49 1.83 2ovlC1 ILE 83 HG13 0.01 -0.07 -0.15 -0.04 1.21 0.96 2ovlC1 ILE 83 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 2ovlC1 ILE 83 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 2ovlC1 TRP 84 H 0.32 0.48 -0.13 -0.55 7.97 8.09 2ovlC1 TRP 84 HA 0.11 0.02 0.37 -0.75 4.62 4.36 2ovlC1 TRP 84 HB2 0.08 0.06 0.13 -0.04 3.23 3.46 2ovlC1 TRP 84 HB3 0.07 0.04 0.14 -0.04 3.23 3.43 2ovlC1 TRP 84 HD1 0.14 -0.06 0.04 -0.04 7.22 7.29 2ovlC1 TRP 84 HE1 0.08 0.35 0.14 -0.04 10.20 10.74 2ovlC1 TRP 84 HE3 0.01 0.07 -0.46 -0.04 7.59 7.17 2ovlC1 TRP 84 HZ2 -0.04 0.04 0.09 -0.04 7.44 7.48 2ovlC1 TRP 84 HZ3 -0.80 -0.03 -0.04 -0.04 7.13 6.22 2ovlC1 TRP 84 HH2 -0.75 -0.08 0.03 -0.04 7.19 6.35 2ovlC1 GLN 85 H 0.43 0.46 -0.10 -0.55 8.47 8.72 2ovlC1 GLN 85 HA 0.61 -0.02 0.40 -0.75 4.36 4.59 2ovlC1 GLN 85 HB2 0.31 0.08 0.11 -0.04 2.15 2.62 2ovlC1 GLN 85 HB3 0.49 -0.07 0.00 -0.04 2.02 2.40 2ovlC1 GLN 85 HG2 0.30 0.19 0.10 -0.04 2.40 2.95 2ovlC1 GLN 85 HG3 0.24 -0.06 0.01 -0.04 2.39 2.54 2ovlC1 GLN 85 HE21 -0.13 -0.05 -0.04 -0.04 6.97 6.72 2ovlC1 GLN 85 HE22 0.05 0.02 -0.02 -0.04 7.69 7.69 2ovlC1 SER 86 H 0.23 0.46 -0.27 -0.55 8.46 8.33 2ovlC1 SER 86 HA 0.25 -0.05 0.27 -0.75 4.49 4.21 2ovlC1 SER 86 HB2 0.11 -0.07 0.12 -0.04 3.95 4.07 2ovlC1 SER 86 HB3 0.13 -0.01 0.11 -0.04 3.93 4.12 2ovlC1 TRP 88 HA -0.37 -0.13 0.27 -0.75 4.62 3.64 2ovlC1 TRP 88 HB2 -0.77 -0.00 0.08 -0.04 3.23 2.50 2ovlC1 TRP 88 HB3 -0.11 0.12 0.16 -0.04 3.23 3.36 2ovlC1 TRP 88 HD1 -1.22 0.05 -0.10 -0.04 7.22 5.91 2ovlC1 TRP 88 HE1 -0.53 -0.00 -0.04 -0.04 10.20 9.59 2ovlC1 TRP 88 HE3 -0.27 0.06 0.02 -0.04 7.59 7.36 2ovlC1 TRP 88 HZ2 0.12 0.02 -0.01 -0.04 7.44 7.53 2ovlC1 TRP 88 HZ3 0.07 0.03 -0.01 -0.04 7.13 7.18 2ovlC1 TRP 88 HH2 0.12 0.01 -0.10 -0.04 7.19 7.17 2ovlC1 TRP 89 H 0.31 0.72 -0.54 -0.55 7.97 7.91 2ovlC1 TRP 89 HA -0.09 -0.03 0.57 -0.75 4.62 4.32 2ovlC1 TRP 89 HB2 0.10 0.17 0.09 -0.04 3.23 3.56 2ovlC1 TRP 89 HB3 0.03 -0.07 0.03 -0.04 3.23 3.18 2ovlC1 TRP 89 HD1 0.28 0.15 -0.04 -0.04 7.22 7.58 2ovlC1 TRP 89 HE1 0.31 -0.03 -0.02 -0.04 10.20 10.41 2ovlC1 TRP 89 HE3 -0.23 -0.03 0.07 -0.04 7.59 7.36 2ovlC1 TRP 89 HZ2 0.17 -0.01 -0.02 -0.04 7.44 7.54 2ovlC1 TRP 89 HZ3 -0.81 -0.03 -0.02 -0.04 7.13 6.24 2ovlC1 TRP 89 HH2 -0.17 -0.02 -0.02 -0.04 7.19 6.95 2ovlC1 ARG 90 H 0.13 0.55 0.37 -0.55 8.46 8.96 2ovlC1 ARG 90 HA 0.10 0.03 0.45 -0.75 4.34 4.17 2ovlC1 ARG 90 HB2 0.07 0.09 0.12 -0.04 1.90 2.13 2ovlC1 ARG 90 HB3 0.03 0.00 -0.00 -0.04 1.80 1.79 2ovlC1 ARG 90 HG2 0.01 -0.08 -0.33 -0.04 1.67 1.23 2ovlC1 ARG 90 HG3 0.03 -0.05 0.05 -0.04 1.67 1.65 2ovlC1 ARG 90 HD2 0.02 -0.04 -0.11 -0.04 3.22 3.04 2ovlC1 ARG 90 HD3 0.01 0.14 -0.01 -0.04 3.22 3.31 2ovlC1 LEU 91 H -0.08 0.21 -0.40 -0.55 8.37 7.56 2ovlC1 LEU 91 HA -0.02 0.23 0.82 -0.75 4.35 4.62 2ovlC1 LEU 91 HB2 -0.14 0.05 -0.02 -0.04 1.64 1.49 2ovlC1 LEU 91 HB3 -0.11 -0.07 0.12 -0.04 1.64 1.54 2ovlC1 LEU 91 HG -0.04 -0.01 -0.29 -0.04 1.64 1.27 2ovlC1 LEU 91 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2ovlC1 LEU 91 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 2ovlC1 HIS 92 H -0.01 0.39 -0.37 -0.55 8.41 7.87 2ovlC1 HIS 92 HA -0.60 -0.14 0.47 -0.75 4.63 3.60 2ovlC1 HIS 92 HB2 -0.52 0.13 0.25 -0.04 3.26 3.08 2ovlC1 HIS 92 HB3 0.07 0.03 0.11 -0.04 3.20 3.36 2ovlC1 HIS 92 HD2 -1.92 0.03 -0.03 -0.04 6.97 5.00 2ovlC1 HIS 92 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 2ovlC1 TYR 93 H 0.20 0.21 -0.18 -0.55 8.29 7.97 2ovlC1 TYR 93 HA 0.04 0.00 0.42 -0.75 4.56 4.26 2ovlC1 TYR 93 HB2 0.06 0.03 0.09 -0.04 3.06 3.20 2ovlC1 TYR 93 HB3 0.00 0.05 0.07 -0.04 2.98 3.06 2ovlC1 TYR 93 HD2 0.02 0.02 -0.15 -0.04 7.15 7.00 2ovlC1 TYR 93 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2ovlC1 ALA 94 H -0.35 0.12 0.18 -0.55 8.40 7.80 2ovlC1 ALA 94 HA -0.16 -0.03 0.33 -0.75 4.34 3.73 2ovlC1 ALA 94 HB3 0.05 0.05 0.03 -0.04 1.41 1.50 2ovlC1 GLY 95 H -0.21 0.26 -1.13 -0.55 8.43 6.80 2ovlC1 GLY 95 HA2 -0.13 0.06 0.76 -0.51 4.01 4.19 2ovlC1 GLY 95 HA3 -0.24 0.25 0.36 -0.51 4.01 3.87 2ovlC1 ARG 96 H -0.69 0.18 0.12 -0.55 8.46 7.51 2ovlC1 ARG 96 HA -1.09 -0.02 0.34 -0.75 4.34 2.82 2ovlC1 ARG 96 HB2 -1.06 0.05 -0.03 -0.04 1.90 0.82 2ovlC1 ARG 96 HB3 -0.34 0.14 0.08 -0.04 1.80 1.63 2ovlC1 ARG 96 HG2 0.04 -0.06 0.10 -0.04 1.67 1.71 2ovlC1 ARG 96 HG3 -0.19 -0.02 0.06 -0.04 1.67 1.48 2ovlC1 ARG 96 HD2 0.04 -0.04 0.01 -0.04 3.22 3.19 2ovlC1 ARG 96 HD3 -0.21 0.01 0.00 -0.04 3.22 2.98 2ovlC1 GLY 97 H -0.14 0.11 -0.06 -0.55 8.43 7.80 2ovlC1 GLY 97 HA2 0.20 0.03 0.23 -0.51 4.01 3.96 2ovlC1 GLY 97 HA3 0.10 0.17 0.73 -0.51 4.01 4.50 2ovlC1 GLY 98 H 0.14 0.10 0.10 -0.55 8.43 8.23 2ovlC1 GLY 98 HA2 -0.02 0.07 0.35 -0.51 4.01 3.90 2ovlC1 GLY 98 HA3 0.03 0.15 0.48 -0.51 4.01 4.17 2ovlC1 HIS 99 H 0.24 0.19 0.18 -0.55 8.41 8.47 2ovlC1 HIS 99 HA -0.11 0.08 0.38 -0.75 4.63 4.23 2ovlC1 HIS 99 HB2 -0.04 0.05 0.09 -0.04 3.26 3.32 2ovlC1 HIS 99 HB3 -0.03 0.03 0.03 -0.04 3.20 3.18 2ovlC1 HIS 99 HD2 -0.01 0.05 0.06 -0.04 6.97 7.03 2ovlC1 HIS 99 HE1 0.00 0.04 0.03 -0.04 7.75 7.78 2ovlC1 ALA 100 H 0.02 0.20 -0.23 -0.55 8.40 7.85 2ovlC1 ALA 100 HA -0.01 0.07 0.37 -0.75 4.34 4.01 2ovlC1 ALA 100 HB3 -0.08 0.05 0.04 -0.04 1.41 1.37 2ovlC1 THR 101 H -0.01 0.43 -0.41 -0.55 8.28 7.74 2ovlC1 THR 101 HA 0.06 0.02 0.34 -0.75 4.39 4.06 2ovlC1 THR 101 HB 0.19 0.10 0.05 -0.04 4.32 4.61 2ovlC1 THR 101 HG23 0.21 -0.01 -0.08 -0.04 1.22 1.30 2ovlC1 SER 102 H -0.07 0.31 -0.22 -0.55 8.46 7.94 2ovlC1 SER 102 HA -0.02 0.15 0.66 -0.75 4.49 4.52 2ovlC1 SER 102 HB2 -0.05 0.10 0.21 -0.04 3.95 4.17 2ovlC1 SER 102 HB3 -0.05 -0.05 0.07 -0.04 3.93 3.87 2ovlC1 ALA 103 H -0.00 0.41 -0.05 -0.55 8.40 8.21 2ovlC1 ALA 103 HA 0.03 0.02 0.39 -0.75 4.34 4.03 2ovlC1 ALA 103 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2ovlC1 ILE 104 H -0.03 0.57 -0.20 -0.55 8.25 8.05 2ovlC1 ILE 104 HA -0.08 0.03 0.37 -0.75 4.18 3.75 2ovlC1 ILE 104 HB -0.08 0.07 0.12 -0.04 1.89 1.96 2ovlC1 ILE 104 HG12 -0.23 0.00 -0.01 -0.04 1.49 1.21 2ovlC1 ILE 104 HG13 -0.12 0.12 0.01 -0.04 1.21 1.18 2ovlC1 ILE 104 HG23 -0.56 -0.01 -0.12 -0.04 0.93 0.20 2ovlC1 ILE 104 HD13 -0.32 -0.01 -0.02 -0.04 0.88 0.48 2ovlC1 SER 105 H 0.04 0.52 -0.33 -0.55 8.46 8.15 2ovlC1 SER 105 HA 0.15 -0.07 -0.05 -0.75 4.49 3.77 2ovlC1 SER 105 HB2 0.03 0.35 0.10 -0.04 3.95 4.40 2ovlC1 SER 105 HB3 0.04 0.01 0.07 -0.04 3.93 4.00 2ovlC1 ALA 106 H 0.05 0.59 -0.24 -0.55 8.40 8.24 2ovlC1 ALA 106 HA 0.05 -0.04 0.27 -0.75 4.34 3.86 2ovlC1 ALA 106 HB3 0.09 0.05 -0.12 -0.04 1.41 1.39 2ovlC1 VAL 107 H 0.06 0.49 -0.23 -0.55 8.24 8.02 2ovlC1 VAL 107 HA 0.09 -0.01 0.32 -0.75 4.13 3.78 2ovlC1 VAL 107 HB 0.03 0.14 0.09 -0.04 2.12 2.34 2ovlC1 VAL 107 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 2ovlC1 VAL 107 HG23 0.03 0.05 -0.03 -0.04 0.95 0.96 2ovlC1 ASP 108 H 0.13 0.77 -0.11 -0.55 8.40 8.64 2ovlC1 ASP 108 HA 0.24 -0.00 0.36 -0.75 4.63 4.47 2ovlC1 ASP 108 HB2 0.37 0.16 0.09 -0.04 2.71 3.30 2ovlC1 ASP 108 HB3 0.30 0.04 0.16 -0.04 2.70 3.15 2ovlC1 ILE 109 H 0.16 0.72 -0.14 -0.55 8.25 8.44 2ovlC1 ILE 109 HA 0.42 -0.10 0.49 -0.75 4.18 4.24 2ovlC1 ILE 109 HB 0.05 0.10 0.28 -0.04 1.89 2.28 2ovlC1 ILE 109 HG12 -0.03 0.50 0.16 -0.04 1.49 2.08 2ovlC1 ILE 109 HG13 -0.20 0.01 0.02 -0.04 1.21 0.99 2ovlC1 ILE 109 HG23 0.07 0.02 0.07 -0.04 0.93 1.06 2ovlC1 ILE 109 HD13 -0.63 -0.07 0.04 -0.04 0.88 0.18 2ovlC1 ALA 110 H 0.18 0.51 -0.19 -0.55 8.40 8.35 2ovlC1 ALA 110 HA 0.21 0.12 -0.01 -0.75 4.34 3.90 2ovlC1 ALA 110 HB3 0.13 0.05 -0.06 -0.04 1.41 1.49 2ovlC1 LEU 111 H 0.13 0.63 -0.09 -0.55 8.37 8.49 2ovlC1 LEU 111 HA 0.01 -0.00 0.38 -0.75 4.35 3.98 2ovlC1 LEU 111 HB2 -0.01 0.10 0.16 -0.04 1.64 1.85 2ovlC1 LEU 111 HB3 -0.15 0.01 0.01 -0.04 1.64 1.47 2ovlC1 LEU 111 HG 0.05 0.17 -0.00 -0.04 1.64 1.82 2ovlC1 LEU 111 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.79 2ovlC1 LEU 111 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2ovlC1 TRP 112 H 0.34 0.53 -0.12 -0.55 7.97 8.18 2ovlC1 TRP 112 HA 0.08 0.04 0.47 -0.75 4.62 4.45 2ovlC1 TRP 112 HB2 0.41 0.10 0.20 -0.04 3.23 3.89 2ovlC1 TRP 112 HB3 0.06 -0.01 -0.01 -0.04 3.23 3.23 2ovlC1 TRP 112 HD1 0.37 0.07 -0.01 -0.04 7.22 7.60 2ovlC1 TRP 112 HE1 0.18 -0.11 -0.04 -0.04 10.20 10.19 2ovlC1 TRP 112 HE3 0.00 -0.02 0.00 -0.04 7.59 7.54 2ovlC1 TRP 112 HZ2 0.08 -0.03 -0.06 -0.04 7.44 7.39 2ovlC1 TRP 112 HZ3 0.11 0.08 -0.07 -0.04 7.13 7.21 2ovlC1 TRP 112 HH2 0.13 0.05 -0.04 -0.04 7.19 7.29 2ovlC1 ASP 113 H 0.30 0.60 -0.09 -0.55 8.40 8.66 2ovlC1 ASP 113 HA -0.05 -0.11 0.52 -0.75 4.63 4.24 2ovlC1 ASP 113 HB2 0.11 0.15 0.31 -0.04 2.71 3.25 2ovlC1 ASP 113 HB3 0.07 0.13 0.34 -0.04 2.70 3.20 2ovlC1 LEU 114 H 0.05 0.66 -0.12 -0.55 8.37 8.42 2ovlC1 LEU 114 HA -0.01 0.01 0.33 -0.75 4.35 3.92 2ovlC1 LEU 114 HB2 0.02 0.10 0.14 -0.04 1.64 1.85 2ovlC1 LEU 114 HB3 -0.02 0.16 0.10 -0.04 1.64 1.84 2ovlC1 LEU 114 HG -0.00 -0.02 -0.16 -0.04 1.64 1.42 2ovlC1 LEU 114 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2ovlC1 LEU 114 HD23 -0.02 -0.04 -0.15 -0.04 0.89 0.64 2ovlC1 LYS 115 H -0.02 0.59 -0.10 -0.55 8.42 8.34 2ovlC1 LYS 115 HA -0.05 -0.02 0.39 -0.75 4.32 3.89 2ovlC1 LYS 115 HB2 -0.17 0.02 0.12 -0.04 1.87 1.80 2ovlC1 LYS 115 HB3 -0.02 0.09 0.19 -0.04 1.79 2.01 2ovlC1 LYS 115 HG2 0.01 0.03 -0.23 -0.04 1.46 1.23 2ovlC1 LYS 115 HG3 -0.07 -0.05 0.04 -0.04 1.46 1.35 2ovlC1 LYS 115 HD2 -0.15 -0.01 -0.02 -0.04 1.69 1.47 2ovlC1 LYS 115 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2ovlC1 LYS 115 HE2 -0.44 0.02 0.03 -0.04 2.99 2.56 2ovlC1 LYS 115 HE3 -0.50 -0.08 0.04 -0.04 2.99 2.41 2ovlC1 GLY 116 H -0.00 0.54 -0.20 -0.55 8.43 8.22 2ovlC1 GLY 116 HA2 -0.07 0.09 0.47 -0.51 4.01 4.00 2ovlC1 GLY 116 HA3 -0.10 0.00 0.38 -0.51 4.01 3.78 2ovlC1 ILE 117 H -0.05 0.42 -0.22 -0.55 8.25 7.85 2ovlC1 ILE 117 HA -0.05 0.02 0.50 -0.75 4.18 3.90 2ovlC1 ILE 117 HB -0.03 0.08 0.18 -0.04 1.89 2.08 2ovlC1 ILE 117 HG12 -0.05 0.03 -0.14 -0.04 1.49 1.29 2ovlC1 ILE 117 HG13 -0.08 0.26 0.01 -0.04 1.21 1.35 2ovlC1 ILE 117 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2ovlC1 ILE 117 HD13 -0.04 -0.05 -0.03 -0.04 0.88 0.72 2ovlC1 ARG 118 H -0.03 0.66 0.02 -0.55 8.46 8.56 2ovlC1 ARG 118 HA -0.02 0.02 0.39 -0.75 4.34 3.97 2ovlC1 ARG 118 HB2 -0.03 0.09 0.06 -0.04 1.90 1.97 2ovlC1 ARG 118 HB3 -0.02 -0.05 0.11 -0.04 1.80 1.79 2ovlC1 ARG 118 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.55 2ovlC1 ARG 118 HG3 -0.02 0.27 0.05 -0.04 1.67 1.93 2ovlC1 ARG 118 HD2 -0.02 -0.10 -0.04 -0.04 3.22 3.02 2ovlC1 ARG 118 HD3 -0.03 0.00 -0.07 -0.04 3.22 3.08 2ovlC1 ALA 119 H -0.04 0.09 -0.92 -0.55 8.40 6.98 2ovlC1 ALA 119 HA -0.03 0.11 0.79 -0.75 4.34 4.45 2ovlC1 ALA 119 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.37 2ovlC1 ARG 120 H -0.04 0.29 -0.26 -0.55 8.46 7.89 2ovlC1 ARG 120 HA -0.04 -0.02 0.43 -0.75 4.34 3.95 2ovlC1 ARG 120 HB2 -0.04 0.13 -0.09 -0.04 1.90 1.86 2ovlC1 ARG 120 HB3 -0.03 -0.07 0.22 -0.04 1.80 1.89 2ovlC1 ARG 120 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.64 2ovlC1 ARG 120 HG3 -0.03 0.05 -0.19 -0.04 1.67 1.47 2ovlC1 ARG 120 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.09 2ovlC1 ARG 120 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 2ovlC1 THR 121 H -0.09 0.55 0.11 -0.55 8.28 8.31 2ovlC1 THR 121 HA -0.11 0.20 0.70 -0.75 4.39 4.43 2ovlC1 THR 121 HB -0.11 0.14 -0.26 -0.04 4.32 4.05 2ovlC1 THR 121 HG23 -0.13 -0.04 -0.15 -0.04 1.22 0.85 2ovlC1 PRO 122 HA -0.15 0.44 0.62 -0.51 4.44 4.83 2ovlC1 PRO 122 HB2 0.23 -0.11 0.03 -0.04 2.28 2.39 2ovlC1 PRO 122 HB3 0.15 0.17 0.00 -0.04 2.02 2.30 2ovlC1 PRO 122 HG2 -0.65 -0.20 0.05 -0.04 2.03 1.18 2ovlC1 PRO 122 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 2ovlC1 PRO 122 HD2 -0.21 0.06 0.19 -0.04 3.68 3.68 2ovlC1 PRO 122 HD3 -0.07 0.39 -0.03 -0.04 3.65 3.90 2ovlC1 LEU 123 H -0.58 0.52 0.19 -0.55 8.37 7.96 2ovlC1 LEU 123 HA -0.66 0.05 0.35 -0.75 4.35 3.33 2ovlC1 LEU 123 HB2 -0.88 0.04 0.06 -0.04 1.64 0.82 2ovlC1 LEU 123 HB3 -1.31 -0.02 -0.07 -0.04 1.64 0.20 2ovlC1 LEU 123 HG -0.43 0.02 -0.34 -0.04 1.64 0.85 2ovlC1 LEU 123 HD13 -0.36 -0.02 -0.08 -0.04 0.93 0.43 2ovlC1 LEU 123 HD23 -0.39 0.04 -0.09 -0.04 0.89 0.40 2ovlC1 TRP 124 H 0.39 0.17 -0.17 -0.55 7.97 7.82 2ovlC1 TRP 124 HA 0.08 0.21 0.32 -0.75 4.62 4.47 2ovlC1 TRP 124 HB2 0.10 0.03 -0.11 -0.04 3.23 3.21 2ovlC1 TRP 124 HB3 0.21 -0.04 0.09 -0.04 3.23 3.46 2ovlC1 TRP 124 HD1 0.29 0.02 -0.07 -0.04 7.22 7.41 2ovlC1 TRP 124 HE1 0.05 0.08 -0.21 -0.04 10.20 10.08 2ovlC1 TRP 124 HE3 0.06 -0.07 -0.24 -0.04 7.59 7.30 2ovlC1 TRP 124 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.34 2ovlC1 TRP 124 HZ3 0.00 0.05 -0.26 -0.04 7.13 6.88 2ovlC1 TRP 124 HH2 -0.01 0.00 -0.08 -0.04 7.19 7.07 2ovlC1 LYS 125 H -0.81 0.23 -0.50 -0.55 8.42 6.79 2ovlC1 LYS 125 HA -0.63 0.13 0.41 -0.75 4.32 3.48 2ovlC1 LYS 125 HB2 -0.61 0.13 0.05 -0.04 1.87 1.39 2ovlC1 LYS 125 HB3 -0.49 0.01 -0.09 -0.04 1.79 1.19 2ovlC1 LYS 125 HG2 -1.49 0.02 -0.07 -0.04 1.46 -0.12 2ovlC1 LYS 125 HG3 -2.34 -0.06 -0.09 -0.04 1.46 -1.07 2ovlC1 LYS 125 HD2 -0.43 0.04 0.03 -0.04 1.69 1.29 2ovlC1 LYS 125 HD3 -0.39 -0.00 -0.01 -0.04 1.68 1.23 2ovlC1 LYS 125 HE2 -0.29 -0.01 -0.03 -0.04 2.99 2.62 2ovlC1 LYS 125 HE3 -0.13 -0.00 -0.02 -0.04 2.99 2.79 2ovlC1 LEU 126 H -0.39 0.46 -0.06 -0.55 8.37 7.83 2ovlC1 LEU 126 HA -0.14 0.03 0.31 -0.75 4.35 3.80 2ovlC1 LEU 126 HB2 -0.23 0.04 -0.04 -0.04 1.64 1.37 2ovlC1 LEU 126 HB3 -0.50 0.01 0.10 -0.04 1.64 1.21 2ovlC1 LEU 126 HG 0.05 -0.01 -0.24 -0.04 1.64 1.39 2ovlC1 LEU 126 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 2ovlC1 LEU 126 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.71 2ovlC1 PHE 127 H -0.26 0.62 -0.31 -0.55 8.34 7.83 2ovlC1 PHE 127 HA -0.14 -0.02 0.40 -0.75 4.62 4.11 2ovlC1 PHE 127 HB2 -0.08 0.09 0.00 -0.04 3.15 3.12 2ovlC1 PHE 127 HB3 -0.13 -0.03 0.04 -0.04 3.06 2.91 2ovlC1 PHE 127 HD2 -0.34 0.11 -0.20 -0.04 7.28 6.81 2ovlC1 PHE 127 HE2 -1.91 -0.08 -0.15 -0.04 7.38 5.21 2ovlC1 PHE 127 HZ -1.66 -0.13 -0.06 -0.04 7.32 5.43 2ovlC1 GLY 128 H 0.01 0.40 -0.67 -0.55 8.43 7.62 2ovlC1 GLY 128 HA2 0.04 -0.06 0.31 -0.51 4.01 3.79 2ovlC1 GLY 128 HA3 0.09 0.12 0.71 -0.51 4.01 4.41 2ovlC1 GLY 129 H 0.19 0.11 0.02 -0.55 8.43 8.20 2ovlC1 GLY 129 HA2 0.45 0.03 0.34 -0.51 4.01 4.32 2ovlC1 GLY 129 HA3 0.06 0.04 0.59 -0.51 4.01 4.19 2ovlC1 TYR 130 H 0.51 0.39 0.24 -0.55 8.29 8.87 2ovlC1 TYR 130 HA 0.14 0.17 0.95 -0.75 4.56 5.06 2ovlC1 TYR 130 HB2 0.11 -0.07 -0.49 -0.04 3.06 2.58 2ovlC1 TYR 130 HB3 0.11 0.18 -0.17 -0.04 2.98 3.06 2ovlC1 TYR 130 HD2 0.04 0.05 -0.09 -0.04 7.15 7.11 2ovlC1 TYR 130 HE2 0.02 -0.02 0.00 -0.04 6.85 6.81 2ovlC1 ASP 131 H 0.18 0.64 0.19 -0.55 8.40 8.85 2ovlC1 ASP 131 HA -0.19 0.04 0.53 -0.75 4.63 4.26 2ovlC1 ASP 131 HB2 -0.50 0.12 -0.16 -0.04 2.71 2.13 2ovlC1 ASP 131 HB3 0.00 0.09 0.05 -0.04 2.70 2.80 2ovlC1 PRO 132 HA -0.89 0.06 0.47 -0.51 4.44 3.56 2ovlC1 PRO 132 HB2 -0.63 0.05 0.06 -0.04 2.28 1.72 2ovlC1 PRO 132 HB3 -2.09 0.01 0.07 -0.04 2.02 -0.03 2ovlC1 PRO 132 HG2 -0.33 0.03 0.03 -0.04 2.03 1.71 2ovlC1 PRO 132 HG3 -0.35 0.02 0.03 -0.04 2.03 1.69 2ovlC1 PRO 132 HD2 -0.29 0.12 0.18 -0.04 3.68 3.66 2ovlC1 PRO 132 HD3 -0.81 0.12 0.08 -0.04 3.65 3.00 2ovlC1 VAL 133 H -0.24 0.06 -0.33 -0.55 8.24 7.18 2ovlC1 VAL 133 HA -0.14 0.21 0.74 -0.75 4.13 4.19 2ovlC1 VAL 133 HB -0.09 -0.01 0.10 -0.04 2.12 2.08 2ovlC1 VAL 133 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.68 2ovlC1 VAL 133 HG23 -0.11 -0.03 -0.05 -0.04 0.95 0.72 2ovlC1 VAL 134 H -0.09 0.65 0.37 -0.55 8.24 8.62 2ovlC1 VAL 134 HA -0.02 0.26 0.86 -0.75 4.13 4.47 2ovlC1 VAL 134 HB -0.03 -0.11 0.06 -0.04 2.12 2.00 2ovlC1 VAL 134 HG13 0.03 0.05 -0.15 -0.04 0.97 0.86 2ovlC1 VAL 134 HG23 -0.07 0.04 -0.21 -0.04 0.95 0.67 2ovlC1 PRO 135 HA 0.05 0.19 0.61 -0.51 4.44 4.79 2ovlC1 PRO 135 HB2 -0.09 -0.02 -0.03 -0.04 2.28 2.10 2ovlC1 PRO 135 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 2ovlC1 PRO 135 HG2 -0.04 0.01 -0.34 -0.04 2.03 1.62 2ovlC1 PRO 135 HG3 -0.15 0.05 -0.09 -0.04 2.03 1.80 2ovlC1 PRO 135 HD2 -0.01 0.12 0.14 -0.04 3.68 3.90 2ovlC1 PRO 135 HD3 -0.03 0.18 0.12 -0.04 3.65 3.88 2ovlC1 VAL 136 H 0.18 0.63 0.36 -0.55 8.24 8.86 2ovlC1 VAL 136 HA 0.20 0.17 0.94 -0.75 4.13 4.69 2ovlC1 VAL 136 HB 0.17 -0.10 -0.01 -0.04 2.12 2.13 2ovlC1 VAL 136 HG13 0.06 0.04 -0.29 -0.04 0.97 0.74 2ovlC1 VAL 136 HG23 0.09 0.01 -0.29 -0.04 0.95 0.71 2ovlC1 TYR 137 H -0.11 0.26 0.16 -0.55 8.29 8.05 2ovlC1 TYR 137 HA -0.15 0.22 0.70 -0.75 4.56 4.58 2ovlC1 TYR 137 HB2 -0.38 0.01 -0.34 -0.04 3.06 2.30 2ovlC1 TYR 137 HB3 -0.28 0.04 -0.32 -0.04 2.98 2.38 2ovlC1 TYR 137 HD2 -0.06 -0.00 -0.52 -0.04 7.15 6.53 2ovlC1 TYR 137 HE2 0.17 0.07 -0.32 -0.04 6.85 6.73 2ovlC1 ALA 138 H -0.64 0.59 0.34 -0.55 8.40 8.15 2ovlC1 ALA 138 HA -1.12 0.26 0.80 -0.75 4.34 3.52 2ovlC1 ALA 138 HB3 -2.10 -0.00 0.13 -0.04 1.41 -0.60 2ovlC1 GLY 139 H -0.46 0.32 0.08 -0.55 8.43 7.82 2ovlC1 GLY 139 HA2 -0.04 0.15 0.72 -0.51 4.01 4.33 2ovlC1 GLY 139 HA3 -0.22 -0.05 0.25 -0.51 4.01 3.48 2ovlC1 GLY 140 H -0.06 0.52 0.13 -0.55 8.43 8.47 2ovlC1 GLY 140 HA2 0.13 0.01 0.49 -0.51 4.01 4.13 2ovlC1 GLY 140 HA3 0.15 0.06 0.31 -0.51 4.01 4.02 2ovlC1 ILE 141 H 0.09 0.18 0.06 -0.55 8.25 8.03 2ovlC1 ILE 141 HA 0.04 0.18 0.79 -0.75 4.18 4.43 2ovlC1 ILE 141 HB 0.08 -0.04 0.26 -0.04 1.89 2.14 2ovlC1 ILE 141 HG12 0.11 -0.02 -0.05 -0.04 1.49 1.49 2ovlC1 ILE 141 HG13 0.05 0.06 -0.13 -0.04 1.21 1.15 2ovlC1 ILE 141 HG23 0.06 -0.07 -0.07 -0.04 0.93 0.81 2ovlC1 ILE 141 HD13 0.09 -0.06 -0.13 -0.04 0.88 0.74 2ovlC1 ASP 142 H 0.03 0.36 -0.09 -0.55 8.40 8.15 2ovlC1 ASP 142 HA 0.02 0.11 0.88 -0.75 4.63 4.89 2ovlC1 ASP 142 HB2 0.01 -0.02 0.12 -0.04 2.71 2.79 2ovlC1 ASP 142 HB3 0.03 -0.01 -0.10 -0.04 2.70 2.57 2ovlC1 LEU 143 H 0.02 0.46 -0.04 -0.55 8.37 8.26 2ovlC1 LEU 143 HA 0.00 0.21 0.24 -0.75 4.35 4.06 2ovlC1 LEU 143 HB2 -0.00 0.03 -0.08 -0.04 1.64 1.54 2ovlC1 LEU 143 HB3 0.01 -0.11 -0.37 -0.04 1.64 1.13 2ovlC1 LEU 143 HG 0.01 -0.02 -0.44 -0.04 1.64 1.14 2ovlC1 LEU 143 HD13 -0.00 0.01 -0.36 -0.04 0.93 0.54 2ovlC1 LEU 143 HD23 -0.01 0.01 -0.44 -0.04 0.89 0.40 2ovlC1 GLU 144 H 0.01 0.04 -0.28 -0.55 8.60 7.83 2ovlC1 GLU 144 HA 0.01 0.14 0.53 -0.75 4.29 4.22 2ovlC1 GLU 144 HB2 0.01 0.01 -0.10 -0.04 2.09 1.98 2ovlC1 GLU 144 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.93 2ovlC1 GLU 144 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 2ovlC1 GLU 144 HG3 0.02 -0.05 -0.21 -0.04 2.34 2.05 2ovlC1 LEU 145 H 0.00 0.12 -0.56 -0.55 8.37 7.39 2ovlC1 LEU 145 HA -0.01 0.03 0.36 -0.75 4.35 3.98 2ovlC1 LEU 145 HB2 -0.00 -0.08 0.07 -0.04 1.64 1.58 2ovlC1 LEU 145 HB3 -0.01 0.11 -0.04 -0.04 1.64 1.66 2ovlC1 LEU 145 HG -0.03 -0.04 -0.16 -0.04 1.64 1.36 2ovlC1 LEU 145 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 2ovlC1 LEU 145 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.71 2ovlC1 PRO 146 HA -0.02 0.12 0.52 -0.51 4.44 4.55 2ovlC1 PRO 146 HB2 -0.03 -0.19 0.09 -0.04 2.28 2.12 2ovlC1 PRO 146 HB3 -0.02 0.03 0.13 -0.04 2.02 2.11 2ovlC1 PRO 146 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2ovlC1 PRO 146 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 2ovlC1 PRO 146 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 2ovlC1 PRO 146 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 2ovlC1 VAL 147 H -0.03 0.18 0.17 -0.55 8.24 8.01 2ovlC1 VAL 147 HA -0.05 0.18 0.33 -0.75 4.13 3.83 2ovlC1 VAL 147 HB -0.04 -0.07 0.10 -0.04 2.12 2.07 2ovlC1 VAL 147 HG13 -0.07 0.03 -0.04 -0.04 0.97 0.85 2ovlC1 VAL 147 HG23 -0.03 0.02 0.10 -0.04 0.95 1.00 2ovlC1 ALA 148 H -0.05 0.07 -0.19 -0.55 8.40 7.69 2ovlC1 ALA 148 HA -0.09 0.12 0.44 -0.75 4.34 4.05 2ovlC1 ALA 148 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2ovlC1 ASP 149 H -0.05 0.17 -0.21 -0.55 8.40 7.76 2ovlC1 ASP 149 HA -0.07 0.05 0.48 -0.75 4.63 4.34 2ovlC1 ASP 149 HB2 -0.04 0.14 0.08 -0.04 2.71 2.85 2ovlC1 ASP 149 HB3 -0.05 0.01 0.07 -0.04 2.70 2.68 2ovlC1 LEU 150 H -0.08 0.37 -0.44 -0.55 8.37 7.68 2ovlC1 LEU 150 HA -0.07 0.06 0.46 -0.75 4.35 4.05 2ovlC1 LEU 150 HB2 -0.05 0.07 -0.12 -0.04 1.64 1.50 2ovlC1 LEU 150 HB3 -0.09 0.13 0.10 -0.04 1.64 1.74 2ovlC1 LEU 150 HG -0.05 -0.02 -0.16 -0.04 1.64 1.36 2ovlC1 LEU 150 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2ovlC1 LEU 150 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.77 2ovlC1 LYS 151 H -0.17 0.44 -0.06 -0.55 8.42 8.08 2ovlC1 LYS 151 HA -0.36 0.10 0.42 -0.75 4.32 3.72 2ovlC1 LYS 151 HB2 -0.30 0.09 0.14 -0.04 1.87 1.76 2ovlC1 LYS 151 HB3 -0.99 0.00 0.02 -0.04 1.79 0.77 2ovlC1 LYS 151 HG2 -0.46 0.01 -0.03 -0.04 1.46 0.94 2ovlC1 LYS 151 HG3 -0.24 0.16 0.07 -0.04 1.46 1.40 2ovlC1 LYS 151 HD2 -0.20 -0.06 -0.01 -0.04 1.69 1.37 2ovlC1 LYS 151 HD3 -0.48 0.03 -0.02 -0.04 1.68 1.17 2ovlC1 LYS 151 HE2 -0.11 0.08 -0.17 -0.04 2.99 2.75 2ovlC1 LYS 151 HE3 -0.11 -0.06 -0.08 -0.04 2.99 2.70 2ovlC1 THR 152 H -0.14 0.31 -0.31 -0.55 8.28 7.59 2ovlC1 THR 152 HA -0.07 0.05 0.40 -0.75 4.39 4.00 2ovlC1 THR 152 HB -0.09 0.10 0.15 -0.04 4.32 4.44 2ovlC1 THR 152 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 2ovlC1 GLN 153 H -0.14 0.58 -0.20 -0.55 8.47 8.15 2ovlC1 GLN 153 HA -0.32 -0.02 0.41 -0.75 4.36 3.68 2ovlC1 GLN 153 HB2 -0.17 0.05 0.15 -0.04 2.15 2.14 2ovlC1 GLN 153 HB3 -0.17 0.15 0.15 -0.04 2.02 2.11 2ovlC1 GLN 153 HG2 -1.09 -0.01 -0.14 -0.04 2.40 1.12 2ovlC1 GLN 153 HG3 -0.42 -0.05 0.03 -0.04 2.39 1.90 2ovlC1 GLN 153 HE21 0.09 -0.05 -0.06 -0.04 6.97 6.90 2ovlC1 GLN 153 HE22 0.05 0.10 -0.05 -0.04 7.69 7.76 2ovlC1 ALA 154 H -0.14 0.48 -0.40 -0.55 8.40 7.80 2ovlC1 ALA 154 HA 0.12 -0.00 0.37 -0.75 4.34 4.07 2ovlC1 ALA 154 HB3 0.02 0.07 0.09 -0.04 1.41 1.55 2ovlC1 ASP 155 H -0.04 0.43 -0.27 -0.55 8.40 7.96 2ovlC1 ASP 155 HA 0.03 0.03 0.44 -0.75 4.63 4.38 2ovlC1 ASP 155 HB2 -0.02 0.15 0.17 -0.04 2.71 2.97 2ovlC1 ASP 155 HB3 0.01 -0.08 0.04 -0.04 2.70 2.62 2ovlC1 ARG 156 H -0.15 0.42 -0.21 -0.55 8.46 7.98 2ovlC1 ARG 156 HA -0.02 -0.00 0.41 -0.75 4.34 3.98 2ovlC1 ARG 156 HB2 -0.37 0.20 0.19 -0.04 1.90 1.88 2ovlC1 ARG 156 HB3 -0.10 -0.05 -0.01 -0.04 1.80 1.61 2ovlC1 ARG 156 HG2 -0.06 -0.05 0.02 -0.04 1.67 1.54 2ovlC1 ARG 156 HG3 -0.13 0.13 0.02 -0.04 1.67 1.65 2ovlC1 ARG 156 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 2ovlC1 ARG 156 HD3 -0.07 -0.05 -0.03 -0.04 3.22 3.03 2ovlC1 PHE 157 H -0.16 0.50 -0.17 -0.55 8.34 7.96 2ovlC1 PHE 157 HA 0.28 -0.01 0.37 -0.75 4.62 4.50 2ovlC1 PHE 157 HB2 0.06 0.21 0.15 -0.04 3.15 3.54 2ovlC1 PHE 157 HB3 0.13 -0.06 -0.01 -0.04 3.06 3.09 2ovlC1 PHE 157 HD2 0.04 -0.00 -0.04 -0.04 7.28 7.24 2ovlC1 PHE 157 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.20 2ovlC1 PHE 157 HZ -0.06 -0.07 -0.11 -0.04 7.32 7.04 2ovlC1 LEU 158 H 0.19 0.50 -0.13 -0.55 8.37 8.39 2ovlC1 LEU 158 HA 0.21 0.24 0.48 -0.75 4.35 4.53 2ovlC1 LEU 158 HB2 0.06 0.03 0.18 -0.04 1.64 1.87 2ovlC1 LEU 158 HB3 0.07 -0.05 0.02 -0.04 1.64 1.64 2ovlC1 LEU 158 HG 0.04 0.18 0.05 -0.04 1.64 1.87 2ovlC1 LEU 158 HD13 -0.11 -0.03 -0.03 -0.04 0.93 0.73 2ovlC1 LEU 158 HD23 0.07 0.03 -0.01 -0.04 0.89 0.94 2ovlC1 ALA 159 H 0.08 0.61 -0.05 -0.55 8.40 8.50 2ovlC1 ALA 159 HA 0.04 -0.02 0.40 -0.75 4.34 4.00 2ovlC1 ALA 159 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 2ovlC1 GLY 160 H 0.15 0.25 -0.74 -0.55 8.43 7.55 2ovlC1 GLY 160 HA2 0.03 0.00 0.50 -0.51 4.01 4.04 2ovlC1 GLY 160 HA3 0.12 -0.04 0.32 -0.51 4.01 3.89 2ovlC1 GLY 161 H 0.05 0.65 -0.29 -0.55 8.43 8.30 2ovlC1 GLY 161 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.73 2ovlC1 GLY 161 HA3 -0.12 0.25 0.72 -0.51 4.01 4.35 2ovlC1 PHE 162 H 0.13 0.46 -0.01 -0.55 8.34 8.37 2ovlC1 PHE 162 HA 0.02 0.03 0.48 -0.75 4.62 4.39 2ovlC1 PHE 162 HB2 0.11 0.09 -0.07 -0.04 3.15 3.25 2ovlC1 PHE 162 HB3 0.02 -0.02 -0.03 -0.04 3.06 2.98 2ovlC1 PHE 162 HD2 0.03 0.06 -0.09 -0.04 7.28 7.24 2ovlC1 PHE 162 HE2 -0.07 -0.03 -0.17 -0.04 7.38 7.06 2ovlC1 PHE 162 HZ -0.18 -0.06 -0.13 -0.04 7.32 6.91 2ovlC1 ARG 163 H 0.14 0.22 0.22 -0.55 8.46 8.50 2ovlC1 ARG 163 HA 0.15 0.18 0.83 -0.75 4.34 4.74 2ovlC1 ARG 163 HB2 0.00 0.06 0.11 -0.04 1.90 2.03 2ovlC1 ARG 163 HB3 -0.08 -0.00 0.19 -0.04 1.80 1.86 2ovlC1 ARG 163 HG2 0.09 0.05 -0.18 -0.04 1.67 1.58 2ovlC1 ARG 163 HG3 0.05 0.04 -0.30 -0.04 1.67 1.42 2ovlC1 ARG 163 HD2 0.02 0.11 -0.16 -0.04 3.22 3.15 2ovlC1 ARG 163 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.14 2ovlC1 ALA 164 H 0.03 0.07 0.04 -0.55 8.40 7.99 2ovlC1 ALA 164 HA -0.77 0.30 0.74 -0.75 4.34 3.87 2ovlC1 ALA 164 HB3 -0.68 0.05 0.07 -0.04 1.41 0.82 2ovlC1 ILE 165 H -0.11 0.71 0.28 -0.55 8.25 8.59 2ovlC1 ILE 165 HA -0.18 0.08 1.15 -0.75 4.18 4.47 2ovlC1 ILE 165 HB 0.17 0.04 0.04 -0.04 1.89 2.10 2ovlC1 ILE 165 HG12 0.53 -0.03 -0.41 -0.04 1.49 1.55 2ovlC1 ILE 165 HG13 0.21 0.01 -0.09 -0.04 1.21 1.29 2ovlC1 ILE 165 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.85 2ovlC1 ILE 165 HD13 -0.15 0.05 -0.03 -0.04 0.88 0.70 2ovlC1 LYS 166 H -0.11 0.69 0.25 -0.55 8.42 8.70 2ovlC1 LYS 166 HA -0.18 0.28 0.84 -0.75 4.32 4.50 2ovlC1 LYS 166 HB2 -0.30 0.03 -0.18 -0.04 1.87 1.39 2ovlC1 LYS 166 HB3 0.10 -0.07 0.07 -0.04 1.79 1.86 2ovlC1 LYS 166 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.37 2ovlC1 LYS 166 HG3 -0.11 0.18 -0.03 -0.04 1.46 1.46 2ovlC1 LYS 166 HD2 0.19 -0.02 -0.23 -0.04 1.69 1.58 2ovlC1 LYS 166 HD3 0.12 0.04 -0.18 -0.04 1.68 1.63 2ovlC1 LYS 166 HE2 0.26 -0.05 -0.10 -0.04 2.99 3.06 2ovlC1 LYS 166 HE3 0.11 0.01 -0.13 -0.04 2.99 2.94 2ovlC1 LYS 168 HA -0.02 -0.03 0.37 -0.75 4.32 3.89 2ovlC1 LYS 168 HB2 -0.00 -0.12 -0.03 -0.04 1.87 1.68 2ovlC1 LYS 168 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 2ovlC1 LYS 168 HG2 0.02 0.12 0.17 -0.04 1.46 1.73 2ovlC1 LYS 168 HG3 0.01 -0.04 0.21 -0.04 1.46 1.60 2ovlC1 LYS 168 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 2ovlC1 LYS 168 HD3 -0.00 -0.01 0.07 -0.04 1.68 1.69 2ovlC1 LYS 168 HE2 0.02 0.35 0.04 -0.04 2.99 3.36 2ovlC1 LYS 168 HE3 0.03 -0.07 0.03 -0.04 2.99 2.93 2ovlC1 VAL 169 H -0.10 0.60 0.20 -0.55 8.24 8.40 2ovlC1 VAL 169 HA 0.03 0.14 0.73 -0.75 4.13 4.28 2ovlC1 VAL 169 HB 0.24 -0.19 0.11 -0.04 2.12 2.24 2ovlC1 VAL 169 HG13 0.11 0.03 -0.14 -0.04 0.97 0.92 2ovlC1 VAL 169 HG23 -0.16 -0.01 -0.34 -0.04 0.95 0.40 2ovlC1 GLY 170 H 0.17 0.02 0.15 -0.55 8.43 8.22 2ovlC1 GLY 170 HA2 -0.10 0.01 0.28 -0.51 4.01 3.69 2ovlC1 GLY 170 HA3 -0.30 0.29 0.89 -0.51 4.01 4.38 2ovlC1 ARG 171 H 0.13 -0.08 0.03 -0.55 8.46 8.00 2ovlC1 ARG 171 HA 0.05 0.18 0.41 -0.75 4.34 4.22 2ovlC1 ARG 171 HB2 0.09 -0.02 -0.01 -0.04 1.90 1.91 2ovlC1 ARG 171 HB3 0.05 -0.01 0.07 -0.04 1.80 1.87 2ovlC1 ARG 171 HG2 0.05 -0.05 -0.10 -0.04 1.67 1.53 2ovlC1 ARG 171 HG3 0.05 -0.04 -0.09 -0.04 1.67 1.56 2ovlC1 ARG 171 HD2 0.03 -0.02 -0.11 -0.04 3.22 3.08 2ovlC1 ARG 171 HD3 0.02 0.29 -0.06 -0.04 3.22 3.43 2ovlC1 PRO 172 HA 0.08 0.12 0.36 -0.51 4.44 4.49 2ovlC1 PRO 172 HB2 0.04 -0.04 0.04 -0.04 2.28 2.28 2ovlC1 PRO 172 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2ovlC1 PRO 172 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2ovlC1 PRO 172 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 2ovlC1 PRO 172 HD2 0.04 0.04 0.17 -0.04 3.68 3.89 2ovlC1 PRO 172 HD3 0.04 0.20 0.20 -0.04 3.65 4.04 2ovlC1 ASP 173 H 0.06 0.10 -0.36 -0.55 8.40 7.66 2ovlC1 ASP 173 HA 0.05 0.21 0.95 -0.75 4.63 5.08 2ovlC1 ASP 173 HB2 0.03 0.09 -0.03 -0.04 2.71 2.76 2ovlC1 ASP 173 HB3 0.04 -0.01 0.10 -0.04 2.70 2.79 2ovlC1 LEU 174 H 0.04 0.26 0.12 -0.55 8.37 8.24 2ovlC1 LEU 174 HA 0.10 0.08 0.36 -0.75 4.35 4.13 2ovlC1 LEU 174 HB2 -0.05 0.07 0.12 -0.04 1.64 1.74 2ovlC1 LEU 174 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.65 2ovlC1 LEU 174 HG -0.01 -0.02 -0.15 -0.04 1.64 1.42 2ovlC1 LEU 174 HD13 -0.11 0.01 0.07 -0.04 0.93 0.86 2ovlC1 LEU 174 HD23 -0.13 0.03 -0.08 -0.04 0.89 0.67 2ovlC1 LYS 175 H 0.03 0.08 -0.27 -0.55 8.42 7.71 2ovlC1 LYS 175 HA 0.04 0.12 0.36 -0.75 4.32 4.08 2ovlC1 LYS 175 HB2 0.02 0.04 0.08 -0.04 1.87 1.96 2ovlC1 LYS 175 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 2ovlC1 LYS 175 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 2ovlC1 LYS 175 HG3 0.02 0.01 -0.29 -0.04 1.46 1.17 2ovlC1 LYS 175 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 2ovlC1 LYS 175 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 2ovlC1 LYS 175 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2ovlC1 LYS 175 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 2ovlC1 GLU 176 H 0.04 0.29 -0.25 -0.55 8.60 8.13 2ovlC1 GLU 176 HA 0.02 0.05 0.47 -0.75 4.29 4.08 2ovlC1 GLU 176 HB2 0.05 0.08 0.10 -0.04 2.09 2.27 2ovlC1 GLU 176 HB3 0.03 0.05 0.06 -0.04 1.99 2.08 2ovlC1 GLU 176 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 2ovlC1 GLU 176 HG3 0.03 -0.07 0.06 -0.04 2.34 2.32 2ovlC1 ASP 177 H 0.08 0.25 -0.10 -0.55 8.40 8.08 2ovlC1 ASP 177 HA 0.06 0.11 0.50 -0.75 4.63 4.55 2ovlC1 ASP 177 HB2 0.16 0.12 0.21 -0.04 2.71 3.16 2ovlC1 ASP 177 HB3 0.18 0.08 0.03 -0.04 2.70 2.95 2ovlC1 VAL 178 H 0.08 0.55 -0.07 -0.55 8.24 8.25 2ovlC1 VAL 178 HA 0.16 0.09 0.37 -0.75 4.13 4.00 2ovlC1 VAL 178 HB 0.08 0.03 0.15 -0.04 2.12 2.34 2ovlC1 VAL 178 HG13 0.22 0.01 -0.12 -0.04 0.97 1.03 2ovlC1 VAL 178 HG23 0.10 0.03 -0.06 -0.04 0.95 0.98 2ovlC1 ASP 179 H 0.03 0.45 -0.17 -0.55 8.40 8.16 2ovlC1 ASP 179 HA -0.01 0.05 0.47 -0.75 4.63 4.38 2ovlC1 ASP 179 HB2 0.00 0.05 0.20 -0.04 2.71 2.93 2ovlC1 ASP 179 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 2ovlC1 ARG 180 H -0.02 0.61 -0.04 -0.55 8.46 8.46 2ovlC1 ARG 180 HA -0.06 -0.06 0.45 -0.75 4.34 3.92 2ovlC1 ARG 180 HB2 -0.01 0.08 0.23 -0.04 1.90 2.16 2ovlC1 ARG 180 HB3 -0.03 0.02 0.05 -0.04 1.80 1.80 2ovlC1 ARG 180 HG2 -0.02 -0.12 0.07 -0.04 1.67 1.56 2ovlC1 ARG 180 HG3 -0.01 0.00 0.15 -0.04 1.67 1.77 2ovlC1 ARG 180 HD2 0.01 -0.12 -0.01 -0.04 3.22 3.06 2ovlC1 ARG 180 HD3 0.02 -0.06 -0.11 -0.04 3.22 3.03 2ovlC1 VAL 181 H -0.10 0.68 -0.08 -0.55 8.24 8.19 2ovlC1 VAL 181 HA -0.13 0.05 0.43 -0.75 4.13 3.72 2ovlC1 VAL 181 HB -0.22 0.04 0.11 -0.04 2.12 2.02 2ovlC1 VAL 181 HG13 -0.19 0.01 -0.13 -0.04 0.97 0.62 2ovlC1 VAL 181 HG23 0.03 0.02 0.01 -0.04 0.95 0.96 2ovlC1 SER 182 H -0.46 0.47 -0.20 -0.55 8.46 7.73 2ovlC1 SER 182 HA -0.96 0.06 0.41 -0.75 4.49 3.25 2ovlC1 SER 182 HB2 -0.36 0.09 0.16 -0.04 3.95 3.79 2ovlC1 SER 182 HB3 -0.16 0.06 0.18 -0.04 3.93 3.98 2ovlC1 ALA 183 H -0.16 0.46 -0.26 -0.55 8.40 7.90 2ovlC1 ALA 183 HA -0.06 -0.01 0.44 -0.75 4.34 3.96 2ovlC1 ALA 183 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 2ovlC1 LEU 184 H -0.10 0.52 -0.02 -0.55 8.37 8.22 2ovlC1 LEU 184 HA -0.01 -0.05 0.39 -0.75 4.35 3.92 2ovlC1 LEU 184 HB2 -0.07 0.13 0.13 -0.04 1.64 1.79 2ovlC1 LEU 184 HB3 -0.03 0.05 -0.06 -0.04 1.64 1.55 2ovlC1 LEU 184 HG -0.06 -0.05 -0.04 -0.04 1.64 1.45 2ovlC1 LEU 184 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.74 2ovlC1 LEU 184 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.75 2ovlC1 ARG 185 H -0.12 0.50 -0.32 -0.55 8.46 7.96 2ovlC1 ARG 185 HA 0.01 0.13 0.43 -0.75 4.34 4.16 2ovlC1 ARG 185 HB2 -0.03 0.06 0.10 -0.04 1.90 1.99 2ovlC1 ARG 185 HB3 -0.11 0.01 0.16 -0.04 1.80 1.82 2ovlC1 ARG 185 HG2 0.21 -0.02 -0.02 -0.04 1.67 1.80 2ovlC1 ARG 185 HG3 0.08 -0.11 -0.31 -0.04 1.67 1.29 2ovlC1 ARG 185 HD2 0.09 -0.14 -0.10 -0.04 3.22 3.03 2ovlC1 ARG 185 HD3 0.06 0.04 0.08 -0.04 3.22 3.36 2ovlC1 GLU 186 H -0.03 0.48 -0.13 -0.55 8.60 8.38 2ovlC1 GLU 186 HA 0.02 -0.01 0.38 -0.75 4.29 3.93 2ovlC1 GLU 186 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 2ovlC1 GLU 186 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 2ovlC1 GLU 186 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.21 2ovlC1 GLU 186 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 2ovlC1 HIS 187 H 0.07 0.56 -0.11 -0.55 8.41 8.38 2ovlC1 HIS 187 HA -0.06 -0.05 0.40 -0.75 4.63 4.17 2ovlC1 HIS 187 HB2 -0.07 -0.02 0.06 -0.04 3.26 3.19 2ovlC1 HIS 187 HB3 -0.09 0.08 0.14 -0.04 3.20 3.28 2ovlC1 HIS 187 HD2 -0.13 0.04 -0.11 -0.04 6.97 6.73 2ovlC1 HIS 187 HE1 -0.05 -0.06 -0.03 -0.04 7.75 7.56 2ovlC1 LEU 188 H -0.04 0.72 -0.08 -0.55 8.37 8.42 2ovlC1 LEU 188 HA -0.34 0.02 0.61 -0.75 4.35 3.89 2ovlC1 LEU 188 HB2 -0.14 0.20 0.08 -0.04 1.64 1.74 2ovlC1 LEU 188 HB3 -0.75 -0.07 0.03 -0.04 1.64 0.80 2ovlC1 LEU 188 HG -0.11 -0.06 0.00 -0.04 1.64 1.44 2ovlC1 LEU 188 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.58 2ovlC1 LEU 188 HD23 -0.71 -0.02 -0.07 -0.04 0.89 0.05 2ovlC1 GLY 189 H -0.03 0.41 -0.24 -0.55 8.43 8.03 2ovlC1 GLY 189 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 2ovlC1 GLY 189 HA3 0.02 0.07 0.78 -0.51 4.01 4.37 2ovlC1 ASP 190 H 0.04 0.03 0.16 -0.55 8.40 8.09 2ovlC1 ASP 190 HA 0.07 0.22 0.48 -0.75 4.63 4.64 2ovlC1 ASP 190 HB2 0.04 -0.09 0.17 -0.04 2.71 2.78 2ovlC1 ASP 190 HB3 0.04 0.04 -0.02 -0.04 2.70 2.72 2ovlC1 SER 191 H 0.07 0.00 -0.03 -0.55 8.46 7.95 2ovlC1 SER 191 HA 0.05 0.23 0.70 -0.75 4.49 4.71 2ovlC1 SER 191 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 2ovlC1 SER 191 HB3 0.04 -0.07 0.05 -0.04 3.93 3.91 2ovlC1 PHE 192 H 0.18 0.14 -0.52 -0.55 8.34 7.59 2ovlC1 PHE 192 HA -0.04 0.11 0.50 -0.75 4.62 4.44 2ovlC1 PHE 192 HB2 -0.02 0.09 -0.04 -0.04 3.15 3.14 2ovlC1 PHE 192 HB3 -0.03 0.03 -0.10 -0.04 3.06 2.92 2ovlC1 PHE 192 HD2 -0.05 -0.04 -0.25 -0.04 7.28 6.91 2ovlC1 PHE 192 HE2 -0.03 -0.07 -0.09 -0.04 7.38 7.14 2ovlC1 PHE 192 HZ 0.02 -0.09 -0.39 -0.04 7.32 6.81 2ovlC1 PRO 193 HA -0.23 0.06 0.50 -0.51 4.44 4.26 2ovlC1 PRO 193 HB2 -0.87 -0.11 0.31 -0.04 2.28 1.57 2ovlC1 PRO 193 HB3 -0.87 -0.01 0.13 -0.04 2.02 1.23 2ovlC1 PRO 193 HG2 -0.41 0.01 0.19 -0.04 2.03 1.78 2ovlC1 PRO 193 HG3 -0.26 0.05 0.15 -0.04 2.03 1.94 2ovlC1 PRO 193 HD2 -1.03 0.31 0.38 -0.04 3.68 3.30 2ovlC1 PRO 193 HD3 -0.35 0.24 0.43 -0.04 3.65 3.92 2ovlC1 LEU 194 H -0.07 0.29 0.29 -0.55 8.37 8.33 2ovlC1 LEU 194 HA -0.09 0.36 0.88 -0.75 4.35 4.74 2ovlC1 LEU 194 HB2 0.11 0.07 -0.08 -0.04 1.64 1.70 2ovlC1 LEU 194 HB3 0.04 0.09 0.15 -0.04 1.64 1.88 2ovlC1 LEU 194 HG -0.01 -0.03 -0.00 -0.04 1.64 1.55 2ovlC1 LEU 194 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 2ovlC1 LEU 194 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 2ovlC1 VAL 196 HA -0.01 -0.06 0.29 -0.75 4.13 3.59 2ovlC1 VAL 196 HB 0.06 -0.09 -0.09 -0.04 2.12 1.95 2ovlC1 VAL 196 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 2ovlC1 VAL 196 HG23 0.15 0.00 -0.05 -0.04 0.95 1.01 2ovlC1 ASP 197 H -0.01 0.20 0.09 -0.55 8.40 8.14 2ovlC1 ASP 197 HA 0.02 0.12 0.95 -0.75 4.63 4.98 2ovlC1 ASP 197 HB2 0.08 0.07 -0.11 -0.04 2.71 2.72 2ovlC1 ASP 197 HB3 0.01 0.03 0.13 -0.04 2.70 2.82 2ovlC1 ALA 198 H -0.19 0.65 0.14 -0.55 8.40 8.45 2ovlC1 ALA 198 HA -0.51 0.09 0.51 -0.75 4.34 3.68 2ovlC1 ALA 198 HB3 -1.12 0.03 0.03 -0.04 1.41 0.30 2ovlC1 ASN 199 H -0.15 0.04 -0.22 -0.55 8.53 7.66 2ovlC1 ASN 199 HA -0.10 -0.04 0.17 -0.75 4.76 4.04 2ovlC1 ASN 199 HB2 -0.11 0.05 -0.33 -0.04 2.88 2.45 2ovlC1 ASN 199 HB3 -0.06 -0.03 0.08 -0.04 2.79 2.73 2ovlC1 ASN 199 HD21 0.00 0.02 -0.07 -0.04 7.03 6.94 2ovlC1 ASN 199 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.62 2ovlC1 LYS 201 HA -0.09 -0.12 0.42 -0.75 4.32 3.78 2ovlC1 LYS 201 HB2 -0.25 0.08 -0.05 -0.04 1.87 1.61 2ovlC1 LYS 201 HB3 -0.62 -0.12 0.12 -0.04 1.79 1.13 2ovlC1 LYS 201 HG2 -0.09 0.22 0.03 -0.04 1.46 1.58 2ovlC1 LYS 201 HG3 0.00 -0.12 -0.26 -0.04 1.46 1.05 2ovlC1 LYS 201 HD2 -0.03 -0.07 0.06 -0.04 1.69 1.61 2ovlC1 LYS 201 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.53 2ovlC1 LYS 201 HE2 0.02 0.11 -0.02 -0.04 2.99 3.06 2ovlC1 LYS 201 HE3 0.04 -0.10 -0.04 -0.04 2.99 2.85 2ovlC1 TRP 202 H -0.26 0.29 0.20 -0.55 7.97 7.66 2ovlC1 TRP 202 HA -0.01 -0.03 0.48 -0.75 4.62 4.31 2ovlC1 TRP 202 HB2 -0.01 0.25 0.09 -0.04 3.23 3.52 2ovlC1 TRP 202 HB3 -0.01 -0.23 -0.06 -0.04 3.23 2.89 2ovlC1 TRP 202 HD1 -0.00 0.00 -0.11 -0.04 7.22 7.07 2ovlC1 TRP 202 HE1 0.00 -0.07 -0.03 -0.04 10.20 10.06 2ovlC1 TRP 202 HE3 -0.02 -0.01 0.05 -0.04 7.59 7.58 2ovlC1 TRP 202 HZ2 0.00 -0.13 -0.00 -0.04 7.44 7.27 2ovlC1 TRP 202 HZ3 -0.03 0.05 -0.06 -0.04 7.13 7.04 2ovlC1 TRP 202 HH2 -0.01 0.06 -0.10 -0.04 7.19 7.09 2ovlC1 THR 203 H 0.19 -0.01 0.19 -0.55 8.28 8.09 2ovlC1 THR 203 HA 0.07 0.19 0.62 -0.75 4.39 4.52 2ovlC1 THR 203 HB 0.03 -0.06 0.19 -0.04 4.32 4.45 2ovlC1 THR 203 HG23 0.05 0.06 0.08 -0.04 1.22 1.37 2ovlC1 VAL 204 H 0.03 0.15 0.14 -0.55 8.24 8.02 2ovlC1 VAL 204 HA 0.05 0.19 0.32 -0.75 4.13 3.94 2ovlC1 VAL 204 HB 0.01 -0.07 0.14 -0.04 2.12 2.16 2ovlC1 VAL 204 HG13 0.00 0.05 -0.12 -0.04 0.97 0.87 2ovlC1 VAL 204 HG23 0.01 0.01 0.02 -0.04 0.95 0.96 2ovlC1 ASP 205 H 0.00 0.07 -0.05 -0.55 8.40 7.88 2ovlC1 ASP 205 HA -0.03 0.17 0.41 -0.75 4.63 4.42 2ovlC1 ASP 205 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 2ovlC1 ASP 205 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.69 2ovlC1 GLY 206 H -0.01 -0.02 -0.31 -0.55 8.43 7.54 2ovlC1 GLY 206 HA2 -0.15 0.08 0.42 -0.51 4.01 3.84 2ovlC1 GLY 206 HA3 -0.08 -0.00 0.29 -0.51 4.01 3.71 2ovlC1 ALA 207 H -0.01 0.51 -0.34 -0.55 8.40 8.02 2ovlC1 ALA 207 HA -0.45 0.04 0.43 -0.75 4.34 3.61 2ovlC1 ALA 207 HB3 0.19 0.06 -0.03 -0.04 1.41 1.60 2ovlC1 ILE 208 H -0.08 0.35 -0.17 -0.55 8.25 7.81 2ovlC1 ILE 208 HA -0.07 0.11 0.38 -0.75 4.18 3.85 2ovlC1 ILE 208 HB -0.06 0.01 0.12 -0.04 1.89 1.92 2ovlC1 ILE 208 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.44 2ovlC1 ILE 208 HG13 -0.02 0.10 0.06 -0.04 1.21 1.31 2ovlC1 ILE 208 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 2ovlC1 ILE 208 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 2ovlC1 ARG 209 H -0.16 0.48 -0.17 -0.55 8.46 8.06 2ovlC1 ARG 209 HA -0.11 0.04 0.39 -0.75 4.34 3.90 2ovlC1 ARG 209 HB2 -0.11 -0.01 0.10 -0.04 1.90 1.84 2ovlC1 ARG 209 HB3 -0.20 0.04 0.18 -0.04 1.80 1.78 2ovlC1 ARG 209 HG2 -0.16 -0.01 -0.19 -0.04 1.67 1.27 2ovlC1 ARG 209 HG3 -0.10 -0.00 0.01 -0.04 1.67 1.53 2ovlC1 ARG 209 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 2ovlC1 ARG 209 HD3 -0.09 -0.04 -0.00 -0.04 3.22 3.04 2ovlC1 ALA 210 H -0.51 0.59 -0.18 -0.55 8.40 7.75 2ovlC1 ALA 210 HA -0.37 -0.07 0.40 -0.75 4.34 3.54 2ovlC1 ALA 210 HB3 -1.40 0.02 0.12 -0.04 1.41 0.11 2ovlC1 ALA 211 H -0.30 0.64 -0.12 -0.55 8.40 8.07 2ovlC1 ALA 211 HA -0.23 -0.02 0.35 -0.75 4.34 3.69 2ovlC1 ALA 211 HB3 -0.08 0.07 0.10 -0.04 1.41 1.45 2ovlC1 ARG 212 H -0.09 0.45 -0.20 -0.55 8.46 8.06 2ovlC1 ARG 212 HA 0.00 0.09 0.45 -0.75 4.34 4.14 2ovlC1 ARG 212 HB2 -0.07 0.09 0.18 -0.04 1.90 2.06 2ovlC1 ARG 212 HB3 -0.04 -0.09 0.01 -0.04 1.80 1.63 2ovlC1 ARG 212 HG2 -0.02 0.05 0.06 -0.04 1.67 1.72 2ovlC1 ARG 212 HG3 -0.04 0.13 0.04 -0.04 1.67 1.76 2ovlC1 ARG 212 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2ovlC1 ARG 212 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.13 2ovlC1 ALA 213 H -0.08 0.40 -0.21 -0.55 8.40 7.96 2ovlC1 ALA 213 HA -0.05 0.03 0.54 -0.75 4.34 4.11 2ovlC1 ALA 213 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.41 2ovlC1 LEU 214 H -0.01 0.43 -0.15 -0.55 8.37 8.10 2ovlC1 LEU 214 HA 0.21 0.08 0.74 -0.75 4.35 4.63 2ovlC1 LEU 214 HB2 0.05 0.09 0.02 -0.04 1.64 1.76 2ovlC1 LEU 214 HB3 0.25 -0.02 0.04 -0.04 1.64 1.87 2ovlC1 LEU 214 HG 0.07 0.06 -0.07 -0.04 1.64 1.66 2ovlC1 LEU 214 HD13 0.18 -0.03 -0.12 -0.04 0.93 0.92 2ovlC1 LEU 214 HD23 0.28 -0.01 -0.13 -0.04 0.89 0.98 2ovlC1 ALA 215 H 0.03 0.30 -0.31 -0.55 8.40 7.87 2ovlC1 ALA 215 HA 0.10 0.03 0.37 -0.75 4.34 4.09 2ovlC1 ALA 215 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 2ovlC1 PRO 216 HA -0.18 0.04 0.42 -0.51 4.44 4.21 2ovlC1 PRO 216 HB2 -0.97 0.03 -0.03 -0.04 2.28 1.28 2ovlC1 PRO 216 HB3 -0.28 -0.05 0.08 -0.04 2.02 1.73 2ovlC1 PRO 216 HG2 -0.30 0.00 0.04 -0.04 2.03 1.74 2ovlC1 PRO 216 HG3 -0.19 -0.02 0.04 -0.04 2.03 1.81 2ovlC1 PRO 216 HD2 -0.46 0.24 -0.34 -0.04 3.68 3.08 2ovlC1 PRO 216 HD3 -0.17 0.20 -0.04 -0.04 3.65 3.59 2ovlC1 PHE 217 H -0.36 0.45 -0.45 -0.55 8.34 7.43 2ovlC1 PHE 217 HA 0.03 0.11 0.59 -0.75 4.62 4.60 2ovlC1 PHE 217 HB2 0.06 0.08 -0.00 -0.04 3.15 3.25 2ovlC1 PHE 217 HB3 0.04 -0.00 0.06 -0.04 3.06 3.12 2ovlC1 PHE 217 HD2 0.04 0.05 -0.04 -0.04 7.28 7.29 2ovlC1 PHE 217 HE2 0.02 -0.05 0.02 -0.04 7.38 7.33 2ovlC1 PHE 217 HZ 0.02 -0.07 0.02 -0.04 7.32 7.25 2ovlC1 ASP 218 H 0.04 0.39 -0.31 -0.55 8.40 7.98 2ovlC1 ASP 218 HA 0.02 0.03 0.34 -0.75 4.63 4.26 2ovlC1 ASP 218 HB2 0.03 -0.04 -0.01 -0.04 2.71 2.64 2ovlC1 ASP 218 HB3 0.07 0.12 -0.02 -0.04 2.70 2.83 2ovlC1 LEU 219 H 0.18 0.02 -0.09 -0.55 8.37 7.94 2ovlC1 LEU 219 HA 0.10 0.21 0.60 -0.75 4.35 4.51 2ovlC1 LEU 219 HB2 0.30 -0.10 -0.00 -0.04 1.64 1.80 2ovlC1 LEU 219 HB3 0.12 0.11 0.20 -0.04 1.64 2.04 2ovlC1 LEU 219 HG 0.25 -0.02 -0.13 -0.04 1.64 1.70 2ovlC1 LEU 219 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.95 2ovlC1 LEU 219 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 2ovlC1 HIS 220 H 0.03 0.55 0.28 -0.55 8.41 8.73 2ovlC1 HIS 220 HA 0.03 0.06 0.42 -0.75 4.63 4.38 2ovlC1 HIS 220 HB2 -0.23 -0.04 0.15 -0.04 3.26 3.10 2ovlC1 HIS 220 HB3 -0.50 -0.01 -0.04 -0.04 3.20 2.60 2ovlC1 HIS 220 HD2 0.03 0.04 0.03 -0.04 6.97 7.03 2ovlC1 HIS 220 HE1 0.47 -0.04 -0.05 -0.04 7.75 8.09 2ovlC1 TRP 221 H 0.03 0.29 -0.13 -0.55 7.97 7.61 2ovlC1 TRP 221 HA 0.08 0.04 0.29 -0.75 4.62 4.27 2ovlC1 TRP 221 HB2 0.01 -0.03 -0.07 -0.04 3.23 3.10 2ovlC1 TRP 221 HB3 -0.03 0.22 -0.18 -0.04 3.23 3.20 2ovlC1 TRP 221 HD1 -0.01 0.02 -0.88 -0.04 7.22 6.32 2ovlC1 TRP 221 HE1 -0.07 -0.08 -0.25 -0.04 10.20 9.76 2ovlC1 TRP 221 HE3 0.12 0.09 -0.24 -0.04 7.59 7.52 2ovlC1 TRP 221 HZ2 -0.24 -0.03 -0.18 -0.04 7.44 6.94 2ovlC1 TRP 221 HZ3 0.28 -0.01 -0.15 -0.04 7.13 7.20 2ovlC1 TRP 221 HH2 0.07 0.19 -0.15 -0.04 7.19 7.26 2ovlC1 ILE 222 H 0.32 0.67 0.26 -0.55 8.25 8.95 2ovlC1 ILE 222 HA 0.24 0.31 0.91 -0.75 4.18 4.90 2ovlC1 ILE 222 HB 0.12 -0.01 0.07 -0.04 1.89 2.03 2ovlC1 ILE 222 HG12 0.08 0.06 -0.09 -0.04 1.49 1.50 2ovlC1 ILE 222 HG13 0.03 0.01 -0.25 -0.04 1.21 0.95 2ovlC1 ILE 222 HG23 0.23 -0.04 -0.22 -0.04 0.93 0.87 2ovlC1 ILE 222 HD13 -0.35 -0.02 -0.11 -0.04 0.88 0.36 2ovlC1 GLU 223 H 0.19 0.65 0.31 -0.55 8.60 9.21 2ovlC1 GLU 223 HA 0.01 0.26 0.95 -0.75 4.29 4.75 2ovlC1 GLU 223 HB2 0.37 0.13 -0.05 -0.04 2.09 2.50 2ovlC1 GLU 223 HB3 0.13 -0.14 0.20 -0.04 1.99 2.14 2ovlC1 GLU 223 HG2 0.01 -0.11 -0.17 -0.04 2.34 2.03 2ovlC1 GLU 223 HG3 -0.02 -0.00 -0.17 -0.04 2.34 2.11 2ovlC1 GLU 224 H -0.05 0.65 0.32 -0.55 8.60 8.98 2ovlC1 GLU 224 HA -0.05 0.06 0.38 -0.75 4.29 3.93 2ovlC1 GLU 224 HB2 -0.08 -0.09 -0.13 -0.04 2.09 1.75 2ovlC1 GLU 224 HB3 -0.09 0.06 0.11 -0.04 1.99 2.03 2ovlC1 GLU 224 HG2 -0.09 0.01 0.13 -0.04 2.34 2.35 2ovlC1 GLU 224 HG3 -0.08 -0.01 0.02 -0.04 2.34 2.23 2ovlC1 PRO 225 HA 0.03 0.03 0.39 -0.51 4.44 4.38 2ovlC1 PRO 225 HB2 0.26 -0.05 -0.10 -0.04 2.28 2.36 2ovlC1 PRO 225 HB3 0.28 0.05 -0.04 -0.04 2.02 2.27 2ovlC1 PRO 225 HG2 0.06 -0.06 -0.01 -0.04 2.03 1.97 2ovlC1 PRO 225 HG3 0.07 0.10 -0.05 -0.04 2.03 2.11 2ovlC1 PRO 225 HD2 -0.00 0.08 0.09 -0.04 3.68 3.81 2ovlC1 PRO 225 HD3 0.05 0.20 -0.21 -0.04 3.65 3.64 2ovlC1 THR 226 H 0.02 0.11 -0.23 -0.55 8.28 7.63 2ovlC1 THR 226 HA 0.03 0.39 0.62 -0.75 4.39 4.68 2ovlC1 THR 226 HB 0.09 -0.02 -0.39 -0.04 4.32 3.95 2ovlC1 THR 226 HG23 0.01 0.04 -0.18 -0.04 1.22 1.04 2ovlC1 ILE 227 H -0.01 0.07 0.05 -0.55 8.25 7.81 2ovlC1 ILE 227 HA -0.05 0.18 0.38 -0.75 4.18 3.93 2ovlC1 ILE 227 HB -0.04 -0.05 0.06 -0.04 1.89 1.82 2ovlC1 ILE 227 HG12 -0.01 0.03 0.08 -0.04 1.49 1.54 2ovlC1 ILE 227 HG13 -0.03 -0.19 -0.13 -0.04 1.21 0.82 2ovlC1 ILE 227 HG23 -0.03 0.04 0.00 -0.04 0.93 0.90 2ovlC1 ILE 227 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 2ovlC1 PRO 228 HA -0.09 0.21 0.45 -0.51 4.44 4.51 2ovlC1 PRO 228 HB2 -0.16 0.02 -0.10 -0.04 2.28 2.00 2ovlC1 PRO 228 HB3 -0.14 -0.01 0.01 -0.04 2.02 1.85 2ovlC1 PRO 228 HG2 -0.10 0.01 0.01 -0.04 2.03 1.90 2ovlC1 PRO 228 HG3 -0.13 0.05 -0.00 -0.04 2.03 1.91 2ovlC1 PRO 228 HD2 -0.07 0.07 0.19 -0.04 3.68 3.83 2ovlC1 PRO 228 HD3 -0.08 0.22 0.15 -0.04 3.65 3.90 2ovlC1 ASP 229 H -0.06 0.10 -0.20 -0.55 8.40 7.70 2ovlC1 ASP 229 HA -0.06 0.10 0.34 -0.75 4.63 4.26 2ovlC1 ASP 229 HB2 -0.03 -0.01 -0.06 -0.04 2.71 2.57 2ovlC1 ASP 229 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 2ovlC1 ASP 230 H -0.04 0.21 -0.56 -0.55 8.40 7.46 2ovlC1 ASP 230 HA -0.02 0.07 0.62 -0.75 4.63 4.54 2ovlC1 ASP 230 HB2 -0.02 0.01 0.01 -0.04 2.71 2.67 2ovlC1 ASP 230 HB3 -0.02 0.18 0.09 -0.04 2.70 2.92 2ovlC1 LEU 231 H -0.03 0.30 0.16 -0.55 8.37 8.25 2ovlC1 LEU 231 HA -0.04 0.17 0.36 -0.75 4.35 4.08 2ovlC1 LEU 231 HB2 -0.03 -0.09 0.11 -0.04 1.64 1.60 2ovlC1 LEU 231 HB3 -0.04 0.10 -0.03 -0.04 1.64 1.63 2ovlC1 LEU 231 HG -0.04 0.09 0.03 -0.04 1.64 1.68 2ovlC1 LEU 231 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 2ovlC1 LEU 231 HD23 -0.06 0.03 -0.17 -0.04 0.89 0.64 2ovlC1 VAL 232 H -0.02 0.06 -0.03 -0.55 8.24 7.70 2ovlC1 VAL 232 HA -0.02 0.20 0.40 -0.75 4.13 3.96 2ovlC1 VAL 232 HB -0.01 -0.10 0.08 -0.04 2.12 2.05 2ovlC1 VAL 232 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 2ovlC1 VAL 232 HG23 -0.01 0.02 0.05 -0.04 0.95 0.96 2ovlC1 GLY 233 H -0.01 0.02 -0.21 -0.55 8.43 7.68 2ovlC1 GLY 233 HA2 -0.00 0.06 0.37 -0.51 4.01 3.93 2ovlC1 GLY 233 HA3 -0.00 -0.00 0.24 -0.51 4.01 3.74 2ovlC1 ASN 234 H -0.02 0.48 -0.22 -0.55 8.53 8.23 2ovlC1 ASN 234 HA 0.00 -0.03 0.47 -0.75 4.76 4.46 2ovlC1 ASN 234 HB2 -0.03 0.08 0.16 -0.04 2.88 3.05 2ovlC1 ASN 234 HB3 -0.03 0.38 0.10 -0.04 2.79 3.21 2ovlC1 ASN 234 HD21 -0.04 0.29 -0.05 -0.04 7.03 7.19 2ovlC1 ASN 234 HD22 -0.04 0.34 -0.04 -0.04 7.74 7.96 2ovlC1 ALA 235 H -0.02 0.39 -0.26 -0.55 8.40 7.96 2ovlC1 ALA 235 HA -0.02 0.34 0.41 -0.75 4.34 4.32 2ovlC1 ALA 235 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 2ovlC1 ARG 236 H -0.01 0.27 -0.35 -0.55 8.46 7.82 2ovlC1 ARG 236 HA -0.00 0.06 0.46 -0.75 4.34 4.10 2ovlC1 ARG 236 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 2ovlC1 ARG 236 HB3 -0.00 0.09 0.13 -0.04 1.80 1.98 2ovlC1 ARG 236 HG2 -0.00 -0.00 -0.12 -0.04 1.67 1.51 2ovlC1 ARG 236 HG3 -0.01 0.01 0.02 -0.04 1.67 1.66 2ovlC1 ARG 236 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2ovlC1 ARG 236 HD3 -0.00 -0.07 -0.04 -0.04 3.22 3.07 2ovlC1 ILE 237 H 0.01 0.41 -0.15 -0.55 8.25 7.96 2ovlC1 ILE 237 HA 0.01 -0.03 0.41 -0.75 4.18 3.82 2ovlC1 ILE 237 HB 0.02 0.19 0.14 -0.04 1.89 2.20 2ovlC1 ILE 237 HG12 0.03 -0.03 0.02 -0.04 1.49 1.47 2ovlC1 ILE 237 HG13 0.02 0.20 0.07 -0.04 1.21 1.46 2ovlC1 ILE 237 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 2ovlC1 ILE 237 HD13 0.07 -0.04 -0.13 -0.04 0.88 0.73 2ovlC1 VAL 238 H 0.01 0.59 -0.20 -0.55 8.24 8.08 2ovlC1 VAL 238 HA 0.02 -0.01 0.38 -0.75 4.13 3.77 2ovlC1 VAL 238 HB -0.00 0.21 0.18 -0.04 2.12 2.46 2ovlC1 VAL 238 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 2ovlC1 VAL 238 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 2ovlC1 ARG 239 H 0.00 0.43 -0.20 -0.55 8.46 8.14 2ovlC1 ARG 239 HA 0.00 0.06 0.43 -0.75 4.34 4.08 2ovlC1 ARG 239 HB2 -0.00 0.04 0.14 -0.04 1.90 2.03 2ovlC1 ARG 239 HB3 -0.00 -0.10 0.04 -0.04 1.80 1.70 2ovlC1 ARG 239 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.64 2ovlC1 ARG 239 HG3 -0.01 0.31 0.12 -0.04 1.67 2.06 2ovlC1 ARG 239 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2ovlC1 ARG 239 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2ovlC1 GLU 240 H 0.01 0.30 -0.33 -0.55 8.60 8.04 2ovlC1 GLU 240 HA 0.01 0.23 1.06 -0.75 4.29 4.83 2ovlC1 GLU 240 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 2ovlC1 GLU 240 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.92 2ovlC1 GLU 240 HG2 -0.00 0.02 -0.11 -0.04 2.34 2.20 2ovlC1 GLU 240 HG3 -0.00 0.07 -0.09 -0.04 2.34 2.27 2ovlC1 SER 241 H 0.04 0.65 0.06 -0.55 8.46 8.66 2ovlC1 SER 241 HA 0.06 0.03 0.43 -0.75 4.49 4.26 2ovlC1 SER 241 HB2 0.08 -0.07 -0.02 -0.04 3.95 3.90 2ovlC1 SER 241 HB3 0.04 -0.02 0.08 -0.04 3.93 3.99 2ovlC1 GLY 242 H 0.06 0.21 -0.18 -0.55 8.43 7.97 2ovlC1 GLY 242 HA2 -0.00 0.01 0.23 -0.51 4.01 3.74 2ovlC1 GLY 242 HA3 -0.01 0.07 0.41 -0.51 4.01 3.97 2ovlC1 HIS 243 H 0.15 0.13 -0.13 -0.55 8.41 8.01 2ovlC1 HIS 243 HA 0.04 0.24 0.73 -0.75 4.63 4.88 2ovlC1 HIS 243 HB2 0.07 -0.12 -0.23 -0.04 3.26 2.94 2ovlC1 HIS 243 HB3 0.10 0.07 -0.10 -0.04 3.20 3.22 2ovlC1 HIS 243 HD2 0.10 0.04 -0.13 -0.04 6.97 6.92 2ovlC1 HIS 243 HE1 0.00 0.16 -0.02 -0.04 7.75 7.85 2ovlC1 THR 244 H 0.16 0.27 0.07 -0.55 8.28 8.23 2ovlC1 THR 244 HA 0.04 0.08 0.52 -0.75 4.39 4.28 2ovlC1 THR 244 HB 0.21 0.15 0.29 -0.04 4.32 4.93 2ovlC1 THR 244 HG23 -0.00 -0.03 -0.27 -0.04 1.22 0.89 2ovlC1 ILE 245 H -0.00 0.14 0.15 -0.55 8.25 7.99 2ovlC1 ILE 245 HA 0.04 0.33 1.03 -0.75 4.18 4.82 2ovlC1 ILE 245 HB -0.01 -0.14 0.17 -0.04 1.89 1.86 2ovlC1 ILE 245 HG12 0.06 0.20 -0.19 -0.04 1.49 1.51 2ovlC1 ILE 245 HG13 0.03 -0.03 -0.16 -0.04 1.21 1.01 2ovlC1 ILE 245 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2ovlC1 ILE 245 HD13 0.09 0.01 -0.19 -0.04 0.88 0.74 2ovlC1 ALA 246 H -0.14 0.60 0.19 -0.55 8.40 8.50 2ovlC1 ALA 246 HA -0.30 0.38 0.88 -0.75 4.34 4.55 2ovlC1 ALA 246 HB3 -0.85 -0.00 -0.11 -0.04 1.41 0.40 2ovlC1 GLY 247 H -0.15 0.63 0.29 -0.55 8.43 8.65 2ovlC1 GLY 247 HA2 -0.10 -0.05 0.48 -0.51 4.01 3.82 2ovlC1 GLY 247 HA3 -0.11 0.09 0.34 -0.51 4.01 3.82 2ovlC1 GLY 248 H -0.13 0.02 0.15 -0.55 8.43 7.92 2ovlC1 GLY 248 HA2 -0.41 -0.00 0.25 -0.51 4.01 3.34 2ovlC1 GLY 248 HA3 0.08 0.17 0.67 -0.51 4.01 4.43 2ovlC1 GLU 249 H -0.07 0.10 0.08 -0.55 8.60 8.16 2ovlC1 GLU 249 HA 0.04 0.10 0.39 -0.75 4.29 4.07 2ovlC1 GLU 249 HB2 -0.48 0.00 0.04 -0.04 2.09 1.61 2ovlC1 GLU 249 HB3 -0.23 0.09 0.04 -0.04 1.99 1.85 2ovlC1 GLU 249 HG2 -0.18 -0.15 0.01 -0.04 2.34 1.98 2ovlC1 GLU 249 HG3 -0.20 0.03 -0.32 -0.04 2.34 1.81 2ovlC1 ASN 250 H -0.16 -0.10 -0.38 -0.55 8.53 7.35 2ovlC1 ASN 250 HA -0.10 0.24 0.76 -0.75 4.76 4.91 2ovlC1 ASN 250 HB2 -0.15 -0.06 0.02 -0.04 2.88 2.64 2ovlC1 ASN 250 HB3 -0.17 -0.02 0.09 -0.04 2.79 2.65 2ovlC1 ASN 250 HD21 -0.07 0.08 -0.05 -0.04 7.03 6.94 2ovlC1 ASN 250 HD22 -0.10 -0.04 -0.03 -0.04 7.74 7.53 2ovlC1 LEU 251 H -0.26 0.48 -0.34 -0.55 8.37 7.70 2ovlC1 LEU 251 HA -0.40 0.04 0.65 -0.75 4.35 3.89 2ovlC1 LEU 251 HB2 -0.70 0.17 0.07 -0.04 1.64 1.14 2ovlC1 LEU 251 HB3 -0.52 -0.11 -0.02 -0.04 1.64 0.95 2ovlC1 LEU 251 HG -0.44 -0.19 -0.08 -0.04 1.64 0.88 2ovlC1 LEU 251 HD13 -0.90 0.03 -0.21 -0.04 0.93 -0.19 2ovlC1 LEU 251 HD23 -0.28 0.03 -0.20 -0.04 0.89 0.39 2ovlC1 HIS 252 H -0.11 0.02 0.15 -0.55 8.41 7.93 2ovlC1 HIS 252 HA 0.10 0.31 0.93 -0.75 4.63 5.22 2ovlC1 HIS 252 HB2 0.06 -0.15 0.06 -0.04 3.26 3.20 2ovlC1 HIS 252 HB3 0.08 0.11 0.15 -0.04 3.20 3.49 2ovlC1 HIS 252 HD2 -0.02 -0.19 0.02 -0.04 6.97 6.74 2ovlC1 HIS 252 HE1 -0.06 0.07 -0.05 -0.04 7.75 7.66 2ovlC1 THR 253 H 0.12 0.08 0.14 -0.55 8.28 8.06 2ovlC1 THR 253 HA 0.14 0.38 0.83 -0.75 4.39 4.98 2ovlC1 THR 253 HB 0.15 -0.01 0.14 -0.04 4.32 4.56 2ovlC1 THR 253 HG23 0.43 0.05 -0.22 -0.04 1.22 1.44 2ovlC1 LEU 254 H -0.28 0.26 0.16 -0.55 8.37 7.97 2ovlC1 LEU 254 HA -0.07 0.14 0.42 -0.75 4.35 4.09 2ovlC1 LEU 254 HB2 -0.38 0.08 0.11 -0.04 1.64 1.41 2ovlC1 LEU 254 HB3 -0.73 -0.03 0.11 -0.04 1.64 0.95 2ovlC1 LEU 254 HG -0.30 -0.01 -0.16 -0.04 1.64 1.12 2ovlC1 LEU 254 HD13 -0.18 0.02 -0.07 -0.04 0.93 0.66 2ovlC1 LEU 254 HD23 -0.36 0.02 -0.03 -0.04 0.89 0.48 2ovlC1 TYR 255 H -0.39 0.08 -0.17 -0.55 8.29 7.26 2ovlC1 TYR 255 HA 0.09 0.13 0.38 -0.75 4.56 4.41 2ovlC1 TYR 255 HB2 0.08 -0.01 -0.00 -0.04 3.06 3.09 2ovlC1 TYR 255 HB3 0.09 0.07 0.01 -0.04 2.98 3.10 2ovlC1 TYR 255 HD2 0.05 0.02 -0.00 -0.04 7.15 7.17 2ovlC1 TYR 255 HE2 -0.08 0.05 -0.01 -0.04 6.85 6.77 2ovlC1 ASP 256 H 0.13 0.08 -0.31 -0.55 8.40 7.75 2ovlC1 ASP 256 HA 0.01 0.09 0.40 -0.75 4.63 4.38 2ovlC1 ASP 256 HB2 -0.05 0.06 0.17 -0.04 2.71 2.85 2ovlC1 ASP 256 HB3 -0.24 0.06 -0.04 -0.04 2.70 2.44 2ovlC1 PHE 257 H 0.15 0.32 -0.20 -0.55 8.34 8.06 2ovlC1 PHE 257 HA -0.05 0.04 0.39 -0.75 4.62 4.25 2ovlC1 PHE 257 HB2 -0.08 0.07 0.14 -0.04 3.15 3.24 2ovlC1 PHE 257 HB3 -0.07 0.08 -0.04 -0.04 3.06 2.98 2ovlC1 PHE 257 HD2 -0.09 0.07 -0.04 -0.04 7.28 7.17 2ovlC1 PHE 257 HE2 -0.10 0.03 -0.04 -0.04 7.38 7.23 2ovlC1 PHE 257 HZ -0.11 -0.01 -0.26 -0.04 7.32 6.90 2ovlC1 HIS 258 H 0.21 0.43 -0.17 -0.55 8.41 8.33 2ovlC1 HIS 258 HA 0.03 0.07 0.40 -0.75 4.63 4.38 2ovlC1 HIS 258 HB2 0.03 0.03 0.07 -0.04 3.26 3.35 2ovlC1 HIS 258 HB3 0.09 0.05 0.17 -0.04 3.20 3.47 2ovlC1 HIS 258 HD2 0.09 -0.03 -0.08 -0.04 6.97 6.91 2ovlC1 HIS 258 HE1 0.01 0.03 -0.02 -0.04 7.75 7.74 2ovlC1 ASN 259 H 0.06 0.54 -0.19 -0.55 8.53 8.40 2ovlC1 ASN 259 HA -0.15 0.01 0.40 -0.75 4.76 4.27 2ovlC1 ASN 259 HB2 -0.03 0.12 0.16 -0.04 2.88 3.09 2ovlC1 ASN 259 HB3 -0.04 -0.06 -0.03 -0.04 2.79 2.62 2ovlC1 ASN 259 HD21 0.06 -0.06 -0.05 -0.04 7.03 6.94 2ovlC1 ASN 259 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 2ovlC1 ALA 260 H -0.07 0.49 -0.14 -0.55 8.40 8.13 2ovlC1 ALA 260 HA -0.08 -0.03 0.32 -0.75 4.34 3.80 2ovlC1 ALA 260 HB3 -0.12 0.02 -0.02 -0.04 1.41 1.24 2ovlC1 VAL 261 H -0.02 0.61 -0.13 -0.55 8.24 8.15 2ovlC1 VAL 261 HA -0.02 0.10 0.41 -0.75 4.13 3.86 2ovlC1 VAL 261 HB -0.01 -0.01 0.13 -0.04 2.12 2.20 2ovlC1 VAL 261 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 2ovlC1 VAL 261 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 2ovlC1 ARG 262 H -0.16 0.56 -0.06 -0.55 8.46 8.24 2ovlC1 ARG 262 HA -0.08 0.03 0.36 -0.75 4.34 3.90 2ovlC1 ARG 262 HB2 -0.39 0.06 0.16 -0.04 1.90 1.69 2ovlC1 ARG 262 HB3 -0.21 0.01 0.14 -0.04 1.80 1.69 2ovlC1 ARG 262 HG2 -0.08 -0.01 -0.11 -0.04 1.67 1.43 2ovlC1 ARG 262 HG3 -0.08 -0.01 0.05 -0.04 1.67 1.59 2ovlC1 ARG 262 HD2 -0.13 -0.02 -0.01 -0.04 3.22 3.02 2ovlC1 ARG 262 HD3 -0.16 -0.03 -0.03 -0.04 3.22 2.96 2ovlC1 ALA 263 H -0.08 0.51 -0.25 -0.55 8.40 8.03 2ovlC1 ALA 263 HA -0.04 0.06 0.54 -0.75 4.34 4.15 2ovlC1 ALA 263 HB3 -0.05 -0.04 0.05 -0.04 1.41 1.32 2ovlC1 GLY 264 H -0.05 0.48 -0.47 -0.55 8.43 7.85 2ovlC1 GLY 264 HA2 -0.03 0.13 0.38 -0.51 4.01 3.98 2ovlC1 GLY 264 HA3 -0.03 0.00 0.45 -0.51 4.01 3.92 2ovlC1 SER 265 H -0.05 0.60 -0.04 -0.55 8.46 8.42 2ovlC1 SER 265 HA -0.03 0.06 0.24 -0.75 4.49 4.00 2ovlC1 SER 265 HB2 -0.06 -0.03 0.02 -0.04 3.95 3.83 2ovlC1 SER 265 HB3 -0.06 -0.10 0.03 -0.04 3.93 3.77 2ovlC1 LEU 266 H -0.04 0.35 -0.33 -0.55 8.37 7.80 2ovlC1 LEU 266 HA -0.04 0.07 0.39 -0.75 4.35 4.02 2ovlC1 LEU 266 HB2 -0.07 0.08 -0.08 -0.04 1.64 1.53 2ovlC1 LEU 266 HB3 -0.07 0.02 -0.24 -0.04 1.64 1.31 2ovlC1 LEU 266 HG -0.05 -0.09 -0.37 -0.04 1.64 1.08 2ovlC1 LEU 266 HD13 -0.01 0.02 -0.54 -0.04 0.93 0.36 2ovlC1 LEU 266 HD23 -0.10 -0.00 -0.24 -0.04 0.89 0.50 2ovlC1 THR 267 H -0.06 0.48 0.29 -0.55 8.28 8.44 2ovlC1 THR 267 HA -0.03 0.26 0.98 -0.75 4.39 4.84 2ovlC1 THR 267 HB -0.02 0.09 0.13 -0.04 4.32 4.47 2ovlC1 THR 267 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2ovlC1 LEU 268 H -0.11 0.26 0.10 -0.55 8.37 8.07 2ovlC1 LEU 268 HA -0.10 0.42 0.76 -0.75 4.35 4.67 2ovlC1 LEU 268 HB2 -0.18 0.08 -0.25 -0.04 1.64 1.25 2ovlC1 LEU 268 HB3 -0.36 -0.17 -0.13 -0.04 1.64 0.94 2ovlC1 LEU 268 HG -0.47 -0.10 -0.34 -0.04 1.64 0.68 2ovlC1 LEU 268 HD13 -0.13 0.07 -0.27 -0.04 0.93 0.56 2ovlC1 LEU 268 HD23 -0.71 -0.01 -0.20 -0.04 0.89 -0.08 2ovlC1 PRO 269 HA 0.08 0.09 0.59 -0.51 4.44 4.69 2ovlC1 PRO 269 HB2 -0.11 -0.05 -0.02 -0.04 2.28 2.05 2ovlC1 PRO 269 HB3 0.12 -0.04 0.03 -0.04 2.02 2.09 2ovlC1 PRO 269 HG2 -0.11 0.05 0.22 -0.04 2.03 2.15 2ovlC1 PRO 269 HG3 -0.05 0.01 0.07 -0.04 2.03 2.01 2ovlC1 PRO 269 HD2 -0.06 0.48 0.21 -0.04 3.68 4.26 2ovlC1 PRO 269 HD3 -0.03 0.09 -0.10 -0.04 3.65 3.57 2ovlC1 GLU 270 H 0.15 0.43 0.16 -0.55 8.60 8.80 2ovlC1 GLU 270 HA -0.02 0.36 0.54 -0.75 4.29 4.42 2ovlC1 GLU 270 HB2 -0.13 0.09 -0.30 -0.04 2.09 1.71 2ovlC1 GLU 270 HB3 -0.01 -0.33 -0.28 -0.04 1.99 1.33 2ovlC1 GLU 270 HG2 0.14 -0.08 -0.38 -0.04 2.34 1.99 2ovlC1 GLU 270 HG3 0.09 0.15 -0.33 -0.04 2.34 2.20 2ovlC1 PRO 271 HA 0.25 0.12 0.36 -0.51 4.44 4.66 2ovlC1 PRO 271 HB2 -0.35 -0.08 -0.13 -0.04 2.28 1.68 2ovlC1 PRO 271 HB3 -0.78 -0.00 -0.02 -0.04 2.02 1.17 2ovlC1 PRO 271 HG2 -0.83 0.04 -0.04 -0.04 2.03 1.15 2ovlC1 PRO 271 HG3 -1.07 0.05 -0.08 -0.04 2.03 0.89 2ovlC1 PRO 271 HD2 -0.22 0.56 -0.06 -0.04 3.68 3.91 2ovlC1 PRO 271 HD3 -0.39 0.02 -0.24 -0.04 3.65 3.00 2ovlC1 ASP 272 H 0.20 0.22 0.10 -0.55 8.40 8.37 2ovlC1 ASP 272 HA 0.28 0.32 0.95 -0.75 4.63 5.42 2ovlC1 ASP 272 HB2 0.29 0.06 0.06 -0.04 2.71 3.08 2ovlC1 ASP 272 HB3 0.19 -0.06 0.22 -0.04 2.70 3.01 2ovlC1 VAL 273 H 0.20 0.36 0.05 -0.55 8.24 8.31 2ovlC1 VAL 273 HA 0.21 0.03 0.28 -0.75 4.13 3.90 2ovlC1 VAL 273 HB -0.37 0.11 0.02 -0.04 2.12 1.84 2ovlC1 VAL 273 HG13 -0.16 0.04 -0.10 -0.04 0.97 0.70 2ovlC1 VAL 273 HG23 -0.51 0.02 -0.21 -0.04 0.95 0.20 2ovlC1 SER 274 H 0.07 0.15 -0.39 -0.55 8.46 7.73 2ovlC1 SER 274 HA -0.02 0.15 0.57 -0.75 4.49 4.43 2ovlC1 SER 274 HB2 -0.02 -0.04 0.30 -0.04 3.95 4.16 2ovlC1 SER 274 HB3 0.04 0.03 0.10 -0.04 3.93 4.05 2ovlC1 ASN 275 H 0.09 0.42 -0.12 -0.55 8.53 8.37 2ovlC1 ASN 275 HA -0.00 0.17 0.71 -0.75 4.76 4.89 2ovlC1 ASN 275 HB2 -0.15 -0.05 0.08 -0.04 2.88 2.72 2ovlC1 ASN 275 HB3 -0.08 -0.00 -0.12 -0.04 2.79 2.55 2ovlC1 ASN 275 HD21 0.15 0.32 0.14 -0.04 7.03 7.60 2ovlC1 ASN 275 HD22 0.04 -0.10 -0.00 -0.04 7.74 7.63 2ovlC1 ILE 276 H 0.15 0.35 0.16 -0.55 8.25 8.36 2ovlC1 ILE 276 HA 0.22 0.15 0.44 -0.75 4.18 4.25 2ovlC1 ILE 276 HB 0.17 -0.02 0.00 -0.04 1.89 2.01 2ovlC1 ILE 276 HG12 -0.09 0.03 -0.23 -0.04 1.49 1.16 2ovlC1 ILE 276 HG13 0.05 -0.07 -0.25 -0.04 1.21 0.91 2ovlC1 ILE 276 HG23 0.16 -0.01 -0.24 -0.04 0.93 0.80 2ovlC1 ILE 276 HD13 0.30 0.03 -0.34 -0.04 0.88 0.82 2ovlC1 GLY 277 H 0.17 -0.02 -0.21 -0.55 8.43 7.83 2ovlC1 GLY 277 HA2 0.35 0.13 0.16 -0.51 4.01 4.14 2ovlC1 GLY 277 HA3 0.53 0.15 0.84 -0.51 4.01 5.01 2ovlC1 GLY 278 H 0.14 0.09 0.17 -0.55 8.43 8.29 2ovlC1 GLY 278 HA2 -0.03 0.25 0.42 -0.51 4.01 4.14 2ovlC1 GLY 278 HA3 0.21 0.12 0.70 -0.51 4.01 4.53 2ovlC1 TYR 279 H 0.06 0.21 0.08 -0.55 8.29 8.09 2ovlC1 TYR 279 HA -0.20 0.07 0.36 -0.75 4.56 4.04 2ovlC1 TYR 279 HB2 -0.62 -0.00 0.06 -0.04 3.06 2.46 2ovlC1 TYR 279 HB3 -0.95 0.10 -0.03 -0.04 2.98 2.05 2ovlC1 TYR 279 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 2ovlC1 TYR 279 HE2 0.11 0.07 0.02 -0.04 6.85 7.01 2ovlC1 THR 280 H 0.39 0.11 -0.21 -0.55 8.28 8.03 2ovlC1 THR 280 HA 0.11 0.10 0.28 -0.75 4.39 4.13 2ovlC1 THR 280 HB -0.03 0.08 0.03 -0.04 4.32 4.36 2ovlC1 THR 280 HG23 -0.40 0.01 -0.17 -0.04 1.22 0.62 2ovlC1 THR 281 H -0.01 0.22 -0.44 -0.55 8.28 7.50 2ovlC1 THR 281 HA -0.31 0.08 0.41 -0.75 4.39 3.81 2ovlC1 THR 281 HB 0.03 0.03 -0.36 -0.04 4.32 3.98 2ovlC1 THR 281 HG23 -0.21 -0.01 -0.02 -0.04 1.22 0.94 2ovlC1 PHE 282 H 0.10 0.49 -0.33 -0.55 8.34 8.05 2ovlC1 PHE 282 HA -0.17 -0.01 0.25 -0.75 4.62 3.93 2ovlC1 PHE 282 HB2 -0.09 0.04 -0.02 -0.04 3.15 3.04 2ovlC1 PHE 282 HB3 -0.12 0.06 0.05 -0.04 3.06 3.02 2ovlC1 PHE 282 HD2 -0.10 -0.05 -0.36 -0.04 7.28 6.73 2ovlC1 PHE 282 HE2 -0.05 0.08 -0.23 -0.04 7.38 7.14 2ovlC1 PHE 282 HZ -0.03 0.17 -0.17 -0.04 7.32 7.24 2ovlC1 ARG 283 H -0.03 0.60 -0.20 -0.55 8.46 8.28 2ovlC1 ARG 283 HA -0.03 0.07 0.32 -0.75 4.34 3.94 2ovlC1 ARG 283 HB2 -0.21 0.10 0.06 -0.04 1.90 1.80 2ovlC1 ARG 283 HB3 -0.19 0.02 0.01 -0.04 1.80 1.59 2ovlC1 ARG 283 HG2 -0.38 0.02 -0.00 -0.04 1.67 1.27 2ovlC1 ARG 283 HG3 -0.46 0.09 0.07 -0.04 1.67 1.33 2ovlC1 ARG 283 HD2 -2.06 -0.06 -0.05 -0.04 3.22 1.01 2ovlC1 ARG 283 HD3 -0.73 -0.06 -0.06 -0.04 3.22 2.33 2ovlC1 LYS 284 H -0.17 0.25 -0.49 -0.55 8.42 7.46 2ovlC1 LYS 284 HA -0.15 0.06 0.47 -0.75 4.32 3.95 2ovlC1 LYS 284 HB2 -0.25 0.12 0.17 -0.04 1.87 1.87 2ovlC1 LYS 284 HB3 -0.21 -0.07 0.02 -0.04 1.79 1.48 2ovlC1 LYS 284 HG2 -0.18 -0.03 0.01 -0.04 1.46 1.23 2ovlC1 LYS 284 HG3 -0.20 0.25 0.08 -0.04 1.46 1.55 2ovlC1 LYS 284 HD2 -0.42 -0.07 -0.05 -0.04 1.69 1.11 2ovlC1 LYS 284 HD3 -0.32 -0.06 -0.02 -0.04 1.68 1.24 2ovlC1 LYS 284 HE2 -0.21 -0.01 -0.04 -0.04 2.99 2.69 2ovlC1 LYS 284 HE3 -0.28 0.10 -0.12 -0.04 2.99 2.65 2ovlC1 VAL 285 H -0.28 0.57 -0.04 -0.55 8.24 7.94 2ovlC1 VAL 285 HA -0.27 -0.03 0.41 -0.75 4.13 3.48 2ovlC1 VAL 285 HB -0.66 0.17 0.12 -0.04 2.12 1.71 2ovlC1 VAL 285 HG13 -1.11 -0.01 -0.11 -0.04 0.97 -0.30 2ovlC1 VAL 285 HG23 -0.44 0.01 -0.03 -0.04 0.95 0.45 2ovlC1 ALA 286 H -0.27 0.55 -0.25 -0.55 8.40 7.89 2ovlC1 ALA 286 HA -0.12 0.06 0.31 -0.75 4.34 3.84 2ovlC1 ALA 286 HB3 -0.04 0.05 0.01 -0.04 1.41 1.39 2ovlC1 ALA 287 H -0.10 0.41 -0.30 -0.55 8.40 7.86 2ovlC1 ALA 287 HA -0.08 0.02 0.41 -0.75 4.34 3.93 2ovlC1 ALA 287 HB3 -0.08 0.04 0.12 -0.04 1.41 1.44 2ovlC1 LEU 288 H -0.11 0.40 -0.24 -0.55 8.37 7.87 2ovlC1 LEU 288 HA -0.05 -0.02 0.41 -0.75 4.35 3.94 2ovlC1 LEU 288 HB2 -0.10 0.06 0.20 -0.04 1.64 1.76 2ovlC1 LEU 288 HB3 -0.04 0.05 -0.05 -0.04 1.64 1.56 2ovlC1 LEU 288 HG 0.05 0.00 -0.01 -0.04 1.64 1.65 2ovlC1 LEU 288 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 2ovlC1 LEU 288 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.77 2ovlC1 ALA 289 H -0.07 0.50 -0.15 -0.55 8.40 8.14 2ovlC1 ALA 289 HA -0.03 0.02 0.32 -0.75 4.34 3.90 2ovlC1 ALA 289 HB3 0.06 0.07 0.06 -0.04 1.41 1.56 2ovlC1 GLU 290 H -0.16 0.49 -0.14 -0.55 8.60 8.25 2ovlC1 GLU 290 HA -0.44 0.05 0.42 -0.75 4.29 3.57 2ovlC1 GLU 290 HB2 -0.75 0.06 0.11 -0.04 2.09 1.47 2ovlC1 GLU 290 HB3 -0.25 0.03 0.10 -0.04 1.99 1.83 2ovlC1 GLU 290 HG2 -0.24 -0.02 -0.06 -0.04 2.34 1.98 2ovlC1 GLU 290 HG3 -0.54 -0.01 0.04 -0.04 2.34 1.79 2ovlC1 ALA 291 H -0.11 0.57 -0.15 -0.55 8.40 8.16 2ovlC1 ALA 291 HA -0.07 -0.03 0.43 -0.75 4.34 3.91 2ovlC1 ALA 291 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.43 2ovlC1 ASN 292 H -0.06 0.38 -0.48 -0.55 8.53 7.82 2ovlC1 ASN 292 HA -0.03 0.06 0.72 -0.75 4.76 4.76 2ovlC1 ASN 292 HB2 -0.03 0.13 0.09 -0.04 2.88 3.04 2ovlC1 ASN 292 HB3 -0.02 0.00 0.15 -0.04 2.79 2.88 2ovlC1 ASN 292 HD21 -0.01 -0.10 -0.04 -0.04 7.03 6.84 2ovlC1 ASN 292 HD22 -0.02 0.03 0.06 -0.04 7.74 7.77 2ovlC1 ASN 293 H -0.07 0.40 -0.50 -0.55 8.53 7.82 2ovlC1 ASN 293 HA -0.06 0.03 0.24 -0.75 4.76 4.22 2ovlC1 ASN 293 HB2 -0.03 -0.05 -0.12 -0.04 2.88 2.64 2ovlC1 ASN 293 HB3 -0.02 0.17 -0.08 -0.04 2.79 2.81 2ovlC1 ASN 293 HD21 -0.01 -0.07 0.04 -0.04 7.03 6.95 2ovlC1 ASN 293 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.72 2ovlC1 LEU 295 HA 0.07 0.05 0.23 -0.75 4.35 3.95 2ovlC1 LEU 295 HB2 -0.00 -0.08 -0.02 -0.04 1.64 1.50 2ovlC1 LEU 295 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.55 2ovlC1 LEU 295 HG 0.02 -0.01 0.03 -0.04 1.64 1.65 2ovlC1 LEU 295 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 2ovlC1 LEU 295 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 2ovlC1 LEU 296 H -0.10 0.35 0.19 -0.55 8.37 8.27 2ovlC1 LEU 296 HA -0.13 0.20 0.92 -0.75 4.35 4.59 2ovlC1 LEU 296 HB2 -0.35 0.01 -0.24 -0.04 1.64 1.01 2ovlC1 LEU 296 HB3 -0.41 -0.08 -0.07 -0.04 1.64 1.04 2ovlC1 LEU 296 HG -0.15 0.22 -0.20 -0.04 1.64 1.46 2ovlC1 LEU 296 HD13 -0.31 -0.01 -0.04 -0.04 0.93 0.52 2ovlC1 LEU 296 HD23 -0.22 -0.06 -0.14 -0.04 0.89 0.44 2ovlC1 THR 297 H -0.10 0.51 0.16 -0.55 8.28 8.30 2ovlC1 THR 297 HA 0.11 0.27 0.81 -0.75 4.39 4.83 2ovlC1 THR 297 HB -0.04 -0.04 -0.14 -0.04 4.32 4.06 2ovlC1 THR 297 HG23 -0.24 -0.00 -0.24 -0.04 1.22 0.70 2ovlC1 SER 298 H 0.24 0.41 0.13 -0.55 8.46 8.68 2ovlC1 SER 298 HA 0.18 0.15 0.46 -0.75 4.49 4.52 2ovlC1 SER 298 HB2 0.30 -0.12 0.05 -0.04 3.95 4.15 2ovlC1 SER 298 HB3 0.33 0.06 -0.34 -0.04 3.93 3.95 2ovlC1 HIS 299 H 0.28 0.38 0.14 -0.55 8.41 8.67 2ovlC1 HIS 299 HA 0.11 0.17 0.83 -0.75 4.63 4.99 2ovlC1 HIS 299 HB2 0.11 0.07 -0.18 -0.04 3.26 3.22 2ovlC1 HIS 299 HB3 0.12 -0.01 -0.08 -0.04 3.20 3.19 2ovlC1 HIS 299 HD2 0.01 0.06 -0.06 -0.04 6.97 6.94 2ovlC1 HIS 299 HE1 0.24 -0.02 -0.12 -0.04 7.75 7.81 2ovlC1 GLY 300 H -0.23 0.16 0.01 -0.55 8.43 7.82 2ovlC1 GLY 300 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 2ovlC1 GLY 300 HA3 0.12 0.09 0.41 -0.51 4.01 4.11 2ovlC1 VAL 301 H -0.06 0.16 0.08 -0.55 8.24 7.87 2ovlC1 VAL 301 HA -0.01 0.03 0.36 -0.75 4.13 3.76 2ovlC1 VAL 301 HB 0.00 -0.07 0.14 -0.04 2.12 2.16 2ovlC1 VAL 301 HG13 0.22 0.04 -0.02 -0.04 0.97 1.16 2ovlC1 VAL 301 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 2ovlC1 HIS 302 H 0.23 0.09 -0.08 -0.55 8.41 8.11 2ovlC1 HIS 302 HA 0.01 0.14 0.39 -0.75 4.63 4.41 2ovlC1 HIS 302 HB2 0.01 0.11 0.03 -0.04 3.26 3.37 2ovlC1 HIS 302 HB3 -0.01 0.36 0.19 -0.04 3.20 3.70 2ovlC1 HIS 302 HD2 0.04 0.10 -0.19 -0.04 6.97 6.88 2ovlC1 HIS 302 HE1 -0.31 -0.02 -0.01 -0.04 7.75 7.37 2ovlC1 ASP 303 H -0.32 -0.04 -0.40 -0.55 8.40 7.10 2ovlC1 ASP 303 HA -0.21 0.19 0.39 -0.75 4.63 4.26 2ovlC1 ASP 303 HB2 -0.02 -0.09 -0.04 -0.04 2.71 2.51 2ovlC1 ASP 303 HB3 -0.03 0.10 -0.04 -0.04 2.70 2.68 2ovlC1 LEU 304 H -0.06 0.17 -0.23 -0.55 8.37 7.71 2ovlC1 LEU 304 HA 0.09 0.17 0.67 -0.75 4.35 4.52 2ovlC1 LEU 304 HB2 -0.15 0.08 0.12 -0.04 1.64 1.65 2ovlC1 LEU 304 HB3 -0.13 -0.04 0.02 -0.04 1.64 1.45 2ovlC1 LEU 304 HG -0.23 -0.07 -0.05 -0.04 1.64 1.24 2ovlC1 LEU 304 HD13 -0.92 -0.01 0.01 -0.04 0.93 -0.04 2ovlC1 LEU 304 HD23 -0.48 0.03 -0.05 -0.04 0.89 0.34 2ovlC1 THR 305 H -0.02 0.55 0.12 -0.55 8.28 8.38 2ovlC1 THR 305 HA -0.11 -0.07 0.35 -0.75 4.39 3.80 2ovlC1 THR 305 HB 0.04 0.07 0.02 -0.04 4.32 4.41 2ovlC1 THR 305 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 2ovlC1 VAL 306 H -0.01 0.50 -0.35 -0.55 8.24 7.83 2ovlC1 VAL 306 HA -0.01 0.07 0.24 -0.75 4.13 3.67 2ovlC1 VAL 306 HB -0.04 0.17 0.06 -0.04 2.12 2.27 2ovlC1 VAL 306 HG13 -0.33 0.01 -0.12 -0.04 0.97 0.49 2ovlC1 VAL 306 HG23 -0.15 -0.00 -0.13 -0.04 0.95 0.64 2ovlC1 HIS 307 H 0.07 0.32 -0.43 -0.55 8.41 7.83 2ovlC1 HIS 307 HA 0.16 0.06 0.42 -0.75 4.63 4.52 2ovlC1 HIS 307 HB2 0.09 0.13 0.08 -0.04 3.26 3.52 2ovlC1 HIS 307 HB3 0.01 -0.11 -0.13 -0.04 3.20 2.92 2ovlC1 HIS 307 HD2 0.17 0.05 0.21 -0.04 6.97 7.35 2ovlC1 HIS 307 HE1 0.28 0.35 0.05 -0.04 7.75 8.39 2ovlC1 ALA 308 H 0.13 0.30 -0.13 -0.55 8.40 8.15 2ovlC1 ALA 308 HA 0.04 0.05 0.41 -0.75 4.34 4.09 2ovlC1 ALA 308 HB3 -0.38 -0.01 0.03 -0.04 1.41 1.02 2ovlC1 LEU 309 H 0.00 0.44 -0.09 -0.55 8.37 8.18 2ovlC1 LEU 309 HA 0.06 0.03 0.35 -0.75 4.35 4.04 2ovlC1 LEU 309 HB2 0.04 0.04 -0.05 -0.04 1.64 1.62 2ovlC1 LEU 309 HB3 0.04 0.08 0.02 -0.04 1.64 1.74 2ovlC1 LEU 309 HG 0.12 -0.12 -0.13 -0.04 1.64 1.47 2ovlC1 LEU 309 HD13 0.12 0.03 -0.19 -0.04 0.93 0.85 2ovlC1 LEU 309 HD23 0.12 0.01 -0.17 -0.04 0.89 0.82 2ovlC1 ALA 310 H 0.09 0.21 -0.62 -0.55 8.40 7.54 2ovlC1 ALA 310 HA 0.04 0.31 0.60 -0.75 4.34 4.54 2ovlC1 ALA 310 HB3 -0.11 -0.04 0.01 -0.04 1.41 1.23 2ovlC1 SER 311 H 0.18 0.41 -0.43 -0.55 8.46 8.07 2ovlC1 SER 311 HA 0.34 -0.05 0.88 -0.75 4.49 4.91 2ovlC1 SER 311 HB2 0.22 -0.10 0.01 -0.04 3.95 4.04 2ovlC1 SER 311 HB3 0.35 0.03 0.08 -0.04 3.93 4.34 2ovlC1 VAL 312 H 0.08 0.33 -0.27 -0.55 8.24 7.82 2ovlC1 VAL 312 HA 0.03 0.22 0.89 -0.75 4.13 4.52 2ovlC1 VAL 312 HB 0.06 -0.06 -0.01 -0.04 2.12 2.07 2ovlC1 VAL 312 HG13 0.05 0.03 -0.19 -0.04 0.97 0.81 2ovlC1 VAL 312 HG23 -0.16 -0.02 -0.10 -0.04 0.95 0.64 2ovlC1 PRO 313 HA -1.82 0.18 0.58 -0.51 4.44 2.87 2ovlC1 PRO 313 HB2 -0.21 0.03 0.02 -0.04 2.28 2.07 2ovlC1 PRO 313 HB3 -0.33 0.03 0.05 -0.04 2.02 1.73 2ovlC1 PRO 313 HG2 -0.05 0.03 0.05 -0.04 2.03 2.02 2ovlC1 PRO 313 HG3 -0.07 0.02 0.04 -0.04 2.03 1.98 2ovlC1 PRO 313 HD2 0.10 0.06 0.18 -0.04 3.68 3.99 2ovlC1 PRO 313 HD3 -0.04 0.19 0.10 -0.04 3.65 3.86 2ovlC1 HIS 314 H 0.41 0.06 -0.16 -0.55 8.41 8.17 2ovlC1 HIS 314 HA -0.11 0.25 0.74 -0.75 4.63 4.76 2ovlC1 HIS 314 HB2 -0.07 0.07 0.11 -0.04 3.26 3.34 2ovlC1 HIS 314 HB3 -0.09 -0.03 -0.01 -0.04 3.20 3.03 2ovlC1 HIS 314 HD2 -0.08 0.15 -0.28 -0.04 6.97 6.72 2ovlC1 HIS 314 HE1 -0.08 -0.05 -0.09 -0.04 7.75 7.48 2ovlC1 ARG 315 H -0.18 0.20 -0.42 -0.55 8.46 7.52 2ovlC1 ARG 315 HA -0.17 0.14 0.66 -0.75 4.34 4.22 2ovlC1 ARG 315 HB2 -0.02 0.08 0.10 -0.04 1.90 2.02 2ovlC1 ARG 315 HB3 -0.09 -0.14 0.10 -0.04 1.80 1.62 2ovlC1 ARG 315 HG2 0.01 0.45 0.16 -0.04 1.67 2.25 2ovlC1 ARG 315 HG3 -0.10 -0.01 0.03 -0.04 1.67 1.55 2ovlC1 ARG 315 HD2 -0.02 -0.06 -0.11 -0.04 3.22 2.98 2ovlC1 ARG 315 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.07 2ovlC1 THR 316 H 0.01 0.55 0.29 -0.55 8.28 8.58 2ovlC1 THR 316 HA -0.07 0.17 0.74 -0.75 4.39 4.48 2ovlC1 THR 316 HB 0.06 0.05 -0.11 -0.04 4.32 4.27 2ovlC1 THR 316 HG23 0.20 0.04 -0.29 -0.04 1.22 1.13 2ovlC1 TYR 317 H -0.12 0.08 -0.02 -0.55 8.29 7.67 2ovlC1 TYR 317 HA 0.16 0.18 -0.13 -0.75 4.56 4.01 2ovlC1 TYR 317 HB2 0.27 -0.04 -0.09 -0.04 3.06 3.16 2ovlC1 TYR 317 HB3 0.34 -0.03 -0.25 -0.04 2.98 3.00 2ovlC1 TYR 317 HD2 0.03 0.04 -0.12 -0.04 7.15 7.05 2ovlC1 TYR 317 HE2 -0.29 0.02 0.00 -0.04 6.85 6.53 2ovlC1 GLU 319 HA -1.31 0.02 0.20 -0.75 4.29 2.46 2ovlC1 GLU 319 HB2 -0.01 0.15 0.15 -0.04 2.09 2.33 2ovlC1 GLU 319 HB3 -0.08 -0.18 0.11 -0.04 1.99 1.80 2ovlC1 GLU 319 HG2 -0.38 -0.07 -0.31 -0.04 2.34 1.53 2ovlC1 GLU 319 HG3 -0.47 0.06 -0.09 -0.04 2.34 1.79 2ovlC1 ALA 320 H -0.56 0.57 0.23 -0.55 8.40 8.08 2ovlC1 ALA 320 HA -0.37 -0.04 0.85 -0.75 4.34 4.02 2ovlC1 ALA 320 HB3 -0.42 0.04 -0.04 -0.04 1.41 0.95 2ovlC1 HIS 321 H -0.01 0.04 0.02 -0.55 8.41 7.92 2ovlC1 HIS 321 HA -0.15 0.21 0.47 -0.75 4.63 4.41 2ovlC1 HIS 321 HB2 -0.10 0.10 0.10 -0.04 3.26 3.32 2ovlC1 HIS 321 HB3 -0.21 0.00 -0.15 -0.04 3.20 2.80 2ovlC1 HIS 321 HD2 -0.20 -0.06 -0.12 -0.04 6.97 6.54 2ovlC1 HIS 321 HE1 -0.19 0.01 -0.04 -0.04 7.75 7.48 2ovlC1 LEU 325 HA 0.30 0.02 0.16 -0.75 4.35 4.07 2ovlC1 LEU 325 HB2 -0.01 -0.01 -0.06 -0.04 1.64 1.51 2ovlC1 LEU 325 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.65 2ovlC1 LEU 325 HG 0.17 0.04 0.00 -0.04 1.64 1.81 2ovlC1 LEU 325 HD13 -0.16 -0.01 -0.07 -0.04 0.93 0.65 2ovlC1 LEU 325 HD23 -0.24 -0.00 -0.08 -0.04 0.89 0.53 2ovlC1 HIS 326 H 0.10 0.25 0.12 -0.55 8.41 8.34 2ovlC1 HIS 326 HA -0.00 0.08 0.36 -0.75 4.63 4.31 2ovlC1 HIS 326 HB2 0.02 -0.02 0.10 -0.04 3.26 3.33 2ovlC1 HIS 326 HB3 -0.00 0.08 -0.02 -0.04 3.20 3.21 2ovlC1 HIS 326 HD2 -0.02 -0.04 -0.05 -0.04 6.97 6.82 2ovlC1 HIS 326 HE1 0.18 0.08 -0.04 -0.04 7.75 7.93 2ovlC1 ALA 327 H 0.00 0.07 -0.34 -0.55 8.40 7.59 2ovlC1 ALA 327 HA -0.15 0.11 0.36 -0.75 4.34 3.90 2ovlC1 ALA 327 HB3 -0.43 -0.00 0.02 -0.04 1.41 0.95 2ovlC1 TYR 328 H 0.04 0.52 -0.60 -0.55 8.29 7.70 2ovlC1 TYR 328 HA -0.09 0.18 0.78 -0.75 4.56 4.67 2ovlC1 TYR 328 HB2 -0.17 0.11 0.08 -0.04 3.06 3.03 2ovlC1 TYR 328 HB3 -0.21 -0.13 0.08 -0.04 2.98 2.68 2ovlC1 TYR 328 HD2 -0.10 0.01 -0.08 -0.04 7.15 6.94 2ovlC1 TYR 328 HE2 -0.07 0.03 -0.09 -0.04 6.85 6.67 2ovlC1 ALA 330 HA -0.01 -0.09 0.20 -0.75 4.34 3.68 2ovlC1 ALA 330 HB3 0.01 -0.06 0.11 -0.04 1.41 1.43 2ovlC1 GLU 331 H -0.01 0.12 0.07 -0.55 8.60 8.23 2ovlC1 GLU 331 HA -0.05 0.22 0.97 -0.75 4.29 4.66 2ovlC1 GLU 331 HB2 -0.02 0.06 0.11 -0.04 2.09 2.20 2ovlC1 GLU 331 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.87 2ovlC1 GLU 331 HG2 0.01 -0.06 0.13 -0.04 2.34 2.38 2ovlC1 GLU 331 HG3 0.00 0.05 0.22 -0.04 2.34 2.56 2ovlC1 PRO 332 HA -0.20 0.09 0.33 -0.51 4.44 4.14 2ovlC1 PRO 332 HB2 -1.29 -0.00 0.07 -0.04 2.28 1.02 2ovlC1 PRO 332 HB3 -0.62 -0.02 0.07 -0.04 2.02 1.40 2ovlC1 PRO 332 HG2 -0.23 0.04 0.04 -0.04 2.03 1.84 2ovlC1 PRO 332 HG3 -0.25 0.03 0.04 -0.04 2.03 1.81 2ovlC1 PRO 332 HD2 -0.10 0.13 0.16 -0.04 3.68 3.83 2ovlC1 PRO 332 HD3 -0.12 0.21 -0.11 -0.04 3.65 3.59 2ovlC1 ALA 334 HA -0.02 -0.11 0.12 -0.75 4.34 3.58 2ovlC1 ALA 334 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.39 2ovlC1 VAL 335 H -0.09 0.10 0.09 -0.55 8.24 7.78 2ovlC1 VAL 335 HA -0.13 0.26 0.67 -0.75 4.13 4.18 2ovlC1 VAL 335 HB -0.37 0.27 0.20 -0.04 2.12 2.18 2ovlC1 VAL 335 HG13 -0.54 -0.05 -0.42 -0.04 0.97 -0.07 2ovlC1 VAL 335 HG23 -0.47 -0.04 -0.13 -0.04 0.95 0.28 2ovlC1 THR 336 H -0.08 0.87 0.33 -0.55 8.28 8.85 2ovlC1 THR 336 HA -0.06 0.13 1.00 -0.75 4.39 4.71 2ovlC1 THR 336 HB -0.04 0.02 0.05 -0.04 4.32 4.31 2ovlC1 THR 336 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 2ovlC1 ASP 337 H -0.03 0.17 0.15 -0.55 8.40 8.14 2ovlC1 ASP 337 HA -0.00 0.03 0.35 -0.75 4.63 4.25 2ovlC1 ASP 337 HB2 -0.02 0.17 -0.06 -0.04 2.71 2.76 2ovlC1 ASP 337 HB3 -0.00 -0.00 0.19 -0.04 2.70 2.85 2ovlC1 GLY 338 H -0.04 0.36 -0.14 -0.55 8.43 8.06 2ovlC1 GLY 338 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 2ovlC1 GLY 338 HA3 0.04 0.03 0.46 -0.51 4.01 4.03 2ovlC1 CYS 339 H -0.04 0.41 -0.47 -0.55 8.50 7.85 2ovlC1 CYS 339 HA 0.01 0.19 0.95 -0.75 4.58 4.97 2ovlC1 CYS 339 HB2 -0.03 0.03 -0.11 -0.04 2.97 2.81 2ovlC1 CYS 339 HB3 -0.03 0.02 -0.15 -0.04 2.97 2.76 2ovlC1 VAL 340 H -0.03 0.63 0.31 -0.55 8.24 8.60 2ovlC1 VAL 340 HA -0.04 0.31 0.88 -0.75 4.13 4.52 2ovlC1 VAL 340 HB 0.01 0.02 0.00 -0.04 2.12 2.11 2ovlC1 VAL 340 HG13 0.01 -0.00 -0.29 -0.04 0.97 0.64 2ovlC1 VAL 340 HG23 0.03 0.02 -0.10 -0.04 0.95 0.85 2ovlC1 SER 341 H -0.06 0.27 0.13 -0.55 8.46 8.25 2ovlC1 SER 341 HA -0.17 0.40 1.07 -0.75 4.49 5.04 2ovlC1 SER 341 HB2 -0.07 -0.02 0.04 -0.04 3.95 3.85 2ovlC1 SER 341 HB3 -0.13 0.03 -0.10 -0.04 3.93 3.69 2ovlC1 ALA 342 H -0.34 0.51 0.24 -0.55 8.40 8.27 2ovlC1 ALA 342 HA -0.25 0.06 0.44 -0.75 4.34 3.84 2ovlC1 ALA 342 HB3 -0.55 -0.01 0.04 -0.04 1.41 0.84 2ovlC1 PRO 343 HA 0.08 0.06 0.52 -0.51 4.44 4.59 2ovlC1 PRO 343 HB2 0.12 -0.14 0.05 -0.04 2.28 2.27 2ovlC1 PRO 343 HB3 0.06 0.10 0.15 -0.04 2.02 2.29 2ovlC1 PRO 343 HG2 0.29 -0.00 0.03 -0.04 2.03 2.30 2ovlC1 PRO 343 HG3 0.13 0.10 0.12 -0.04 2.03 2.34 2ovlC1 PRO 343 HD2 -0.15 0.03 0.27 -0.04 3.68 3.79 2ovlC1 PRO 343 HD3 -0.03 0.22 0.25 -0.04 3.65 4.05 2ovlC1 ASP 344 H 0.13 0.12 0.12 -0.55 8.40 8.23 2ovlC1 ASP 344 HA 0.31 0.17 0.62 -0.75 4.63 4.97 2ovlC1 ASP 344 HB2 0.11 -0.03 0.07 -0.04 2.71 2.81 2ovlC1 ASP 344 HB3 0.11 0.00 0.17 -0.04 2.70 2.95 2ovlC1 ARG 345 H 0.13 0.02 -0.50 -0.55 8.46 7.56 2ovlC1 ARG 345 HA 0.04 0.10 0.44 -0.75 4.34 4.16 2ovlC1 ARG 345 HB2 0.09 -0.03 -0.01 -0.04 1.90 1.91 2ovlC1 ARG 345 HB3 0.05 0.08 -0.13 -0.04 1.80 1.76 2ovlC1 ARG 345 HG2 0.03 0.01 0.03 -0.04 1.67 1.70 2ovlC1 ARG 345 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.60 2ovlC1 ARG 345 HD2 0.06 0.03 0.00 -0.04 3.22 3.27 2ovlC1 ARG 345 HD3 0.04 -0.04 0.00 -0.04 3.22 3.18 2ovlC1 PRO 346 HA -0.07 0.11 0.01 -0.51 4.44 3.97 2ovlC1 PRO 346 HB2 -0.03 -0.07 0.06 -0.04 2.28 2.20 2ovlC1 PRO 346 HB3 -0.05 0.09 0.18 -0.04 2.02 2.20 2ovlC1 PRO 346 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 2ovlC1 PRO 346 HG3 -0.03 0.12 -0.07 -0.04 2.03 2.02 2ovlC1 PRO 346 HD2 0.00 0.04 0.15 -0.04 3.68 3.82 2ovlC1 PRO 346 HD3 0.00 0.14 0.16 -0.04 3.65 3.92 2ovlC1 GLY 347 H -0.14 0.51 0.10 -0.55 8.43 8.36 2ovlC1 GLY 347 HA2 -0.17 0.01 0.44 -0.51 4.01 3.78 2ovlC1 GLY 347 HA3 -0.19 0.07 0.68 -0.51 4.01 4.06 2ovlC1 HIS 348 H -0.49 0.11 0.26 -0.55 8.41 7.75 2ovlC1 HIS 348 HA -0.56 0.11 0.76 -0.75 4.63 4.19 2ovlC1 HIS 348 HB2 0.27 0.10 0.22 -0.04 3.26 3.81 2ovlC1 HIS 348 HB3 0.09 -0.03 0.17 -0.04 3.20 3.39 2ovlC1 HIS 348 HD2 0.22 0.01 0.15 -0.04 6.97 7.30 2ovlC1 HIS 348 HE1 0.18 0.19 0.08 -0.04 7.75 8.15 2ovlC1 GLY 349 H 0.02 0.14 -0.24 -0.55 8.43 7.81 2ovlC1 GLY 349 HA2 0.12 0.04 0.16 -0.51 4.01 3.82 2ovlC1 GLY 349 HA3 0.20 0.11 0.33 -0.51 4.01 4.14 2ovlC1 VAL 350 H 0.92 -0.04 -0.34 -0.55 8.24 8.22 2ovlC1 VAL 350 HA 0.15 0.23 0.74 -0.75 4.13 4.49 2ovlC1 VAL 350 HB -0.02 -0.09 -0.04 -0.04 2.12 1.93 2ovlC1 VAL 350 HG13 0.14 -0.02 -0.31 -0.04 0.97 0.74 2ovlC1 VAL 350 HG23 0.06 0.03 -0.21 -0.04 0.95 0.79 2ovlC1 VAL 351 H 0.09 0.33 0.06 -0.55 8.24 8.16 2ovlC1 VAL 351 HA 0.15 0.07 0.83 -0.75 4.13 4.42 2ovlC1 VAL 351 HB 0.06 0.04 0.10 -0.04 2.12 2.28 2ovlC1 VAL 351 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 2ovlC1 VAL 351 HG23 0.10 0.00 -0.27 -0.04 0.95 0.74 2ovlC1 LEU 352 H 0.03 0.08 0.08 -0.55 8.37 8.02 2ovlC1 LEU 352 HA -0.11 0.48 0.86 -0.75 4.35 4.84 2ovlC1 LEU 352 HB2 -0.72 -0.09 -0.03 -0.04 1.64 0.77 2ovlC1 LEU 352 HB3 -0.51 0.01 -0.07 -0.04 1.64 1.03 2ovlC1 LEU 352 HG -0.12 -0.05 -0.20 -0.04 1.64 1.24 2ovlC1 LEU 352 HD13 -0.56 -0.01 -0.13 -0.04 0.93 0.19 2ovlC1 LEU 352 HD23 -0.17 0.04 -0.23 -0.04 0.89 0.48 2ovlC1 ASP 353 H -0.10 0.83 0.21 -0.55 8.40 8.79 2ovlC1 ASP 353 HA 0.00 0.08 0.64 -0.75 4.63 4.60 2ovlC1 ASP 353 HB2 -0.01 0.21 0.08 -0.04 2.71 2.95 2ovlC1 ASP 353 HB3 0.01 -0.02 0.29 -0.04 2.70 2.94 2ovlC1 PHE 354 H 0.14 0.41 0.12 -0.55 8.34 8.45 2ovlC1 PHE 354 HA -0.08 0.04 0.34 -0.75 4.62 4.16 2ovlC1 PHE 354 HB2 0.03 0.03 0.08 -0.04 3.15 3.25 2ovlC1 PHE 354 HB3 0.05 0.02 -0.03 -0.04 3.06 3.06 2ovlC1 PHE 354 HD2 0.07 0.04 -0.01 -0.04 7.28 7.33 2ovlC1 PHE 354 HE2 0.10 -0.00 -0.07 -0.04 7.38 7.37 2ovlC1 PHE 354 HZ 0.08 -0.00 -0.09 -0.04 7.32 7.26 2ovlC1 GLU 355 H 0.11 0.09 -0.25 -0.55 8.60 8.01 2ovlC1 GLU 355 HA 0.10 0.09 0.36 -0.75 4.29 4.08 2ovlC1 GLU 355 HB2 0.05 -0.04 0.06 -0.04 2.09 2.11 2ovlC1 GLU 355 HB3 0.05 0.05 -0.01 -0.04 1.99 2.05 2ovlC1 GLU 355 HG2 0.09 -0.06 0.05 -0.04 2.34 2.38 2ovlC1 GLU 355 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 2ovlC1 ARG 356 H 0.04 0.09 -0.21 -0.55 8.46 7.84 2ovlC1 ARG 356 HA 0.05 0.07 0.40 -0.75 4.34 4.12 2ovlC1 ARG 356 HB2 0.04 -0.03 0.10 -0.04 1.90 1.97 2ovlC1 ARG 356 HB3 0.09 0.12 0.15 -0.04 1.80 2.12 2ovlC1 ARG 356 HG2 0.23 -0.01 -0.22 -0.04 1.67 1.63 2ovlC1 ARG 356 HG3 0.06 -0.03 0.02 -0.04 1.67 1.68 2ovlC1 ARG 356 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 2ovlC1 ARG 356 HD3 -0.05 0.08 0.02 -0.04 3.22 3.22 2ovlC1 LEU 357 H -0.07 0.55 -0.02 -0.55 8.37 8.28 2ovlC1 LEU 357 HA -0.23 0.03 0.34 -0.75 4.35 3.74 2ovlC1 LEU 357 HB2 -0.40 0.01 0.03 -0.04 1.64 1.24 2ovlC1 LEU 357 HB3 -1.25 -0.04 -0.10 -0.04 1.64 0.21 2ovlC1 LEU 357 HG -0.41 0.12 -0.05 -0.04 1.64 1.26 2ovlC1 LEU 357 HD13 -0.98 -0.02 -0.18 -0.04 0.93 -0.29 2ovlC1 LEU 357 HD23 -0.94 -0.01 -0.06 -0.04 0.89 -0.16 2ovlC1 GLY 358 H 0.10 0.52 -0.48 -0.55 8.43 8.02 2ovlC1 GLY 358 HA2 0.29 -0.05 0.32 -0.51 4.01 4.06 2ovlC1 GLY 358 HA3 0.15 0.10 0.29 -0.51 4.01 4.04 2ovlC1 ARG 359 H 0.07 0.51 -0.51 -0.55 8.46 7.98 2ovlC1 ARG 359 HA 0.05 0.04 0.54 -0.75 4.34 4.22 2ovlC1 ARG 359 HB2 0.04 -0.06 0.11 -0.04 1.90 1.95 2ovlC1 ARG 359 HB3 0.05 0.20 0.14 -0.04 1.80 2.15 2ovlC1 ARG 359 HG2 0.03 0.02 -0.17 -0.04 1.67 1.51 2ovlC1 ARG 359 HG3 0.03 -0.05 0.09 -0.04 1.67 1.71 2ovlC1 ARG 359 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 2ovlC1 ARG 359 HD3 0.03 -0.04 0.02 -0.04 3.22 3.18 2ovlC1 LEU 360 H 0.09 0.62 -0.04 -0.55 8.37 8.49 2ovlC1 LEU 360 HA 0.03 0.16 0.79 -0.75 4.35 4.58 2ovlC1 LEU 360 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 2ovlC1 LEU 360 HB3 -0.01 0.08 0.16 -0.04 1.64 1.82 2ovlC1 LEU 360 HG 0.03 -0.03 -0.06 -0.04 1.64 1.54 2ovlC1 LEU 360 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.79 2ovlC1 LEU 360 HD23 0.00 0.05 0.02 -0.04 0.89 0.92 2ovlC1 ALA 361 H 0.15 0.25 -0.36 -0.55 8.40 7.88 2ovlC1 ALA 361 HA -0.13 0.02 0.53 -0.75 4.34 4.01 2ovlC1 ALA 361 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 2ovlC1 VAL 362 H -0.10 0.26 0.26 -0.55 8.24 8.11 2ovlC1 VAL 362 HA -0.03 0.24 0.67 -0.75 4.13 4.25 2ovlC1 VAL 362 HB -0.03 0.10 -0.01 -0.04 2.12 2.14 2ovlC1 VAL 362 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 2ovlC1 VAL 362 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89