============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TRP 20 1.040 23.356 -25.727 15.840 -99.200 -91.000 TRP6 20 1.020 23.557 -23.771 17.157 -99.200 -91.000 TYR 52 0.840 32.989 -36.907 31.334 -99.200 -91.000 PHE 57 1.000 28.323 -30.703 14.012 -99.200 -91.000 TRP 67 1.040 24.472 -39.045 4.120 -99.200 -91.000 TRP6 67 1.020 24.037 -36.735 4.335 -99.200 -91.000 PHE 73 1.000 36.209 -37.020 19.207 -99.200 -91.000 PHE 83 1.000 49.102 -37.925 22.921 -99.200 -91.000 TRP 84 1.040 55.985 -33.198 24.680 -99.200 -91.000 TRP6 84 1.020 57.361 -31.522 25.633 -99.200 -91.000 HIS 86 0.900 55.055 -28.589 9.027 -99.200 -91.000 TYR 105 0.840 43.571 -42.288 13.295 -99.200 -91.000 PHE 106 1.000 36.755 -46.131 12.530 -99.200 -91.000 PHE 114 1.000 40.874 -39.882 26.795 -99.200 -91.000 TYR 117 0.840 37.547 -38.631 30.428 -99.200 -91.000 PHE 120 1.000 29.124 -40.691 18.916 -99.200 -91.000 TYR 134 0.840 25.721 -45.294 19.369 -99.200 -91.000 TYR 136 0.840 34.491 -42.999 18.250 -99.200 -91.000 TRP 143 1.040 41.399 -38.039 21.420 -99.200 -91.000 TRP6 143 1.020 42.548 -40.031 21.981 -99.200 -91.000 PHE 150 1.000 47.423 -46.539 12.530 -99.200 -91.000 PHE 161 1.000 54.519 -44.896 -1.909 -99.200 -91.000 TYR 171 0.840 52.593 -32.736 8.063 -99.200 -91.000 TYR 173 0.840 46.965 -31.049 11.376 -99.200 -91.000 TYR 178 0.840 47.769 -32.428 4.251 -99.200 -91.000 HIS 188 0.900 50.970 -35.841 -7.439 -99.200 -91.000 HIS 198 0.900 53.283 -49.870 0.800 -99.200 -91.000 TRP 202 1.040 51.203 -53.176 6.959 -99.200 -91.000 TRP6 202 1.020 52.904 -52.730 5.371 -99.200 -91.000 PHE 206 1.000 42.424 -40.019 -5.323 -99.200 -91.000 TRP 208 1.040 41.434 -30.117 -0.471 -99.200 -91.000 TRP6 208 1.020 41.480 -27.824 -1.135 -99.200 -91.000 TYR 209 0.840 40.587 -33.824 -9.660 -99.200 -91.000 HIS 212 0.900 48.837 -27.907 -8.662 -99.200 -91.000 TRP 216 1.040 49.195 -22.493 -2.192 -99.200 -91.000 TRP6 216 1.020 49.381 -23.967 -0.362 -99.200 -91.000 TRP 229 1.040 46.238 10.276 -9.010 -99.200 -91.000 TRP6 229 1.020 46.074 8.583 -7.363 -99.200 -91.000 TRP 243 1.040 45.866 -0.246 7.669 -99.200 -91.000 TRP6 243 1.020 46.296 -1.329 5.607 -99.200 -91.000 TYR 248 0.840 54.885 -2.627 3.891 -99.200 -91.000 HIS 292 0.900 62.684 -6.423 3.997 -99.200 -91.000 TYR 295 0.840 62.279 -13.608 10.352 -99.200 -91.000 TYR 296 0.840 54.816 -21.045 12.934 -99.200 -91.000 TRP 314 1.040 34.400 -14.468 0.139 -99.200 -91.000 TRP6 314 1.020 32.991 -14.015 1.986 -99.200 -91.000 TYR 316 0.840 43.719 -16.092 2.636 -99.200 -91.000 TYR 319 0.840 46.612 -11.374 12.762 -99.200 -91.000 PHE 323 1.000 48.739 -3.163 13.162 -99.200 -91.000 TYR 331 0.840 37.383 -19.363 -2.169 -99.200 -91.000 TRP 355 1.040 53.444 -21.285 8.872 -99.200 -91.000 TRP6 355 1.020 51.569 -20.230 7.883 -99.200 -91.000 PHE 361 1.000 40.125 -20.181 9.460 -99.200 -91.000 TRP 370 1.040 30.427 -21.355 10.933 -99.200 -91.000 TRP6 370 1.020 31.456 -21.125 8.815 -99.200 -91.000 TRP 373 1.040 22.222 -22.006 6.376 -99.200 -91.000 TRP6 373 1.020 20.743 -23.393 5.163 -99.200 -91.000 TRP 374 1.040 29.321 -25.861 10.801 -99.200 -91.000 TRP6 374 1.020 30.996 -27.506 10.794 -99.200 -91.000 TYR 377 0.840 26.937 -24.546 1.736 -99.200 -91.000 TRP 378 1.040 34.167 -29.072 7.448 -99.200 -91.000 TRP6 378 1.020 35.168 -26.942 7.785 -99.200 -91.000 TRP 382 1.040 41.674 -30.593 8.527 -99.200 -91.000 TRP6 382 1.020 40.632 -28.713 7.502 -99.200 -91.000 TRP 386 1.040 33.942 -21.971 14.398 -99.200 -91.000 TRP6 386 1.020 33.898 -23.613 12.700 -99.200 -91.000 PHE 388 1.000 30.834 -17.712 14.655 -99.200 -91.000 TRP 398 1.040 42.370 1.315 4.888 -99.200 -91.000 TRP6 398 1.020 42.238 1.306 7.259 -99.200 -91.000 TYR 399 0.840 44.105 -6.218 4.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oppB1 ILE 5 HA 0.03 -0.02 0.20 -0.75 4.18 3.64 2oppB1 ILE 5 HB 0.03 -0.02 0.06 -0.04 1.89 1.92 2oppB1 ILE 5 HG12 0.03 0.06 -0.31 -0.04 1.49 1.23 2oppB1 ILE 5 HG13 0.03 -0.01 -0.04 -0.04 1.21 1.15 2oppB1 ILE 5 HG23 0.03 -0.06 0.10 -0.04 0.93 0.95 2oppB1 ILE 5 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 2oppB1 GLU 6 H 0.04 0.11 0.10 -0.55 8.60 8.30 2oppB1 GLU 6 HA 0.03 0.04 0.43 -0.75 4.29 4.03 2oppB1 GLU 6 HB2 0.04 -0.02 0.14 -0.04 2.09 2.21 2oppB1 GLU 6 HB3 0.05 0.04 -0.03 -0.04 1.99 2.00 2oppB1 GLU 6 HG2 0.03 -0.00 0.06 -0.04 2.34 2.40 2oppB1 GLU 6 HG3 0.03 -0.05 0.06 -0.04 2.34 2.34 2oppB1 THR 7 H 0.05 0.02 -0.26 -0.55 8.28 7.54 2oppB1 THR 7 HA 0.06 0.09 0.23 -0.75 4.39 4.02 2oppB1 THR 7 HB 0.07 -0.06 -0.24 -0.04 4.32 4.04 2oppB1 THR 7 HG23 0.06 0.03 -0.21 -0.04 1.22 1.05 2oppB1 VAL 8 H 0.07 0.13 0.13 -0.55 8.24 8.01 2oppB1 VAL 8 HA 0.05 0.23 0.73 -0.75 4.13 4.39 2oppB1 VAL 8 HB 0.06 -0.06 0.14 -0.04 2.12 2.22 2oppB1 VAL 8 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 2oppB1 VAL 8 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 2oppB1 PRO 9 HA 0.08 -0.06 0.53 -0.51 4.44 4.48 2oppB1 PRO 9 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 2oppB1 PRO 9 HB3 0.06 0.01 0.07 -0.04 2.02 2.11 2oppB1 PRO 9 HG2 0.05 0.01 0.16 -0.04 2.03 2.21 2oppB1 PRO 9 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 2oppB1 PRO 9 HD2 0.05 0.08 0.24 -0.04 3.68 4.00 2oppB1 PRO 9 HD3 0.05 0.27 0.19 -0.04 3.65 4.12 2oppB1 VAL 10 H 0.08 0.11 0.27 -0.55 8.24 8.14 2oppB1 VAL 10 HA 0.05 0.18 0.80 -0.75 4.13 4.41 2oppB1 VAL 10 HB -0.39 -0.04 -0.04 -0.04 2.12 1.60 2oppB1 VAL 10 HG13 0.08 0.02 0.01 -0.04 0.97 1.04 2oppB1 VAL 10 HG23 0.15 0.02 -0.02 -0.04 0.95 1.05 2oppB1 LYS 11 H 0.00 0.25 0.19 -0.55 8.42 8.31 2oppB1 LYS 11 HA 0.26 0.14 0.75 -0.75 4.32 4.71 2oppB1 LYS 11 HB2 0.01 -0.00 -0.02 -0.04 1.87 1.82 2oppB1 LYS 11 HB3 0.06 0.06 0.11 -0.04 1.79 1.97 2oppB1 LYS 11 HG2 0.09 0.03 -0.75 -0.04 1.46 0.79 2oppB1 LYS 11 HG3 0.04 -0.01 -0.16 -0.04 1.46 1.29 2oppB1 LYS 11 HD2 0.10 0.01 0.04 -0.04 1.69 1.80 2oppB1 LYS 11 HD3 0.09 -0.02 -0.06 -0.04 1.68 1.65 2oppB1 LYS 11 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 2oppB1 LYS 11 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2oppB1 LEU 12 H 0.08 0.10 0.14 -0.55 8.37 8.15 2oppB1 LEU 12 HA 0.07 0.13 0.85 -0.75 4.35 4.64 2oppB1 LEU 12 HB2 -0.09 0.03 0.04 -0.04 1.64 1.58 2oppB1 LEU 12 HB3 -0.11 0.14 0.14 -0.04 1.64 1.77 2oppB1 LEU 12 HG -0.36 -0.13 -0.01 -0.04 1.64 1.10 2oppB1 LEU 12 HD13 -0.71 0.02 -0.26 -0.04 0.93 -0.06 2oppB1 LEU 12 HD23 -0.35 -0.01 -0.12 -0.04 0.89 0.38 2oppB1 LYS 13 H -0.05 0.45 0.03 -0.55 8.42 8.30 2oppB1 LYS 13 HA -0.10 0.00 0.38 -0.75 4.32 3.85 2oppB1 LYS 13 HB2 -0.06 -0.01 0.01 -0.04 1.87 1.77 2oppB1 LYS 13 HB3 -0.08 0.02 0.05 -0.04 1.79 1.74 2oppB1 LYS 13 HG2 -0.13 -0.11 -0.14 -0.04 1.46 1.04 2oppB1 LYS 13 HG3 -0.07 0.01 -0.53 -0.04 1.46 0.82 2oppB1 LYS 13 HD2 -0.06 0.17 0.01 -0.04 1.69 1.77 2oppB1 LYS 13 HD3 -0.08 -0.06 -0.01 -0.04 1.68 1.49 2oppB1 LYS 13 HE2 -0.10 -0.07 -0.00 -0.04 2.99 2.78 2oppB1 LYS 13 HE3 -0.13 -0.11 -0.06 -0.04 2.99 2.64 2oppB1 PRO 14 HA -0.03 0.03 0.47 -0.51 4.44 4.40 2oppB1 PRO 14 HB2 -0.04 0.00 0.09 -0.04 2.28 2.29 2oppB1 PRO 14 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 2oppB1 PRO 14 HG2 -0.07 0.01 0.10 -0.04 2.03 2.03 2oppB1 PRO 14 HG3 -0.05 0.06 0.10 -0.04 2.03 2.10 2oppB1 PRO 14 HD2 -0.08 0.09 0.19 -0.04 3.68 3.84 2oppB1 PRO 14 HD3 -0.10 0.10 0.24 -0.04 3.65 3.85 2oppB1 GLY 15 H -0.01 0.13 0.15 -0.55 8.43 8.15 2oppB1 GLY 15 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 2oppB1 GLY 15 HA3 -0.01 0.08 0.56 -0.51 4.01 4.13 2oppB1 MET 16 H -0.03 0.30 -0.67 -0.55 8.47 7.53 2oppB1 MET 16 HA -0.02 -0.03 0.37 -0.75 4.52 4.09 2oppB1 MET 16 HB2 -0.07 0.04 0.01 -0.04 2.15 2.09 2oppB1 MET 16 HB3 -0.05 0.03 0.09 -0.04 2.03 2.06 2oppB1 MET 16 HG2 -0.03 0.04 -0.17 -0.04 2.63 2.42 2oppB1 MET 16 HG3 -0.05 -0.07 -0.08 -0.04 2.56 2.32 2oppB1 MET 16 HE3 -0.04 0.00 0.06 -0.04 2.10 2.08 2oppB1 ASP 17 H -0.01 0.11 0.19 -0.55 8.40 8.15 2oppB1 ASP 17 HA -0.02 0.17 0.91 -0.75 4.63 4.93 2oppB1 ASP 17 HB2 0.07 0.03 -0.00 -0.04 2.71 2.77 2oppB1 ASP 17 HB3 0.09 0.02 0.07 -0.04 2.70 2.84 2oppB1 GLY 18 H 0.03 0.06 0.11 -0.55 8.43 8.08 2oppB1 GLY 18 HA2 -0.44 0.09 0.40 -0.51 4.01 3.55 2oppB1 GLY 18 HA3 -0.78 0.02 0.32 -0.51 4.01 3.07 2oppB1 PRO 19 HA 0.11 0.03 0.51 -0.51 4.44 4.58 2oppB1 PRO 19 HB2 0.12 0.06 0.08 -0.04 2.28 2.50 2oppB1 PRO 19 HB3 0.09 -0.04 -0.01 -0.04 2.02 2.02 2oppB1 PRO 19 HG2 0.15 0.08 0.10 -0.04 2.03 2.31 2oppB1 PRO 19 HG3 0.13 -0.02 0.09 -0.04 2.03 2.19 2oppB1 PRO 19 HD2 -0.09 0.10 0.28 -0.04 3.68 3.92 2oppB1 PRO 19 HD3 -0.09 0.10 0.22 -0.04 3.65 3.84 2oppB1 LYS 20 H 0.12 0.12 0.05 -0.55 8.42 8.15 2oppB1 LYS 20 HA 0.12 0.16 0.75 -0.75 4.32 4.60 2oppB1 LYS 20 HB2 0.07 -0.08 0.20 -0.04 1.87 2.02 2oppB1 LYS 20 HB3 0.05 0.04 0.11 -0.04 1.79 1.95 2oppB1 LYS 20 HG2 0.18 0.10 -0.38 -0.04 1.46 1.31 2oppB1 LYS 20 HG3 0.14 0.04 -0.12 -0.04 1.46 1.48 2oppB1 LYS 20 HD2 0.02 -0.09 -0.02 -0.04 1.69 1.56 2oppB1 LYS 20 HD3 -0.03 0.12 -0.04 -0.04 1.68 1.69 2oppB1 LYS 20 HE2 -0.20 0.00 -0.19 -0.04 2.99 2.56 2oppB1 LYS 20 HE3 0.06 -0.01 -0.08 -0.04 2.99 2.92 2oppB1 VAL 21 H 0.11 0.73 -0.01 -0.55 8.24 8.52 2oppB1 VAL 21 HA 0.09 0.06 0.79 -0.75 4.13 4.32 2oppB1 VAL 21 HB 0.10 0.07 0.05 -0.04 2.12 2.30 2oppB1 VAL 21 HG13 0.13 0.03 -0.04 -0.04 0.97 1.05 2oppB1 VAL 21 HG23 0.10 -0.03 0.05 -0.04 0.95 1.03 2oppB1 LYS 22 H 0.11 0.08 0.14 -0.55 8.42 8.18 2oppB1 LYS 22 HA 0.06 0.09 0.45 -0.75 4.32 4.17 2oppB1 LYS 22 HB2 0.08 0.02 0.09 -0.04 1.87 2.01 2oppB1 LYS 22 HB3 0.13 -0.05 0.04 -0.04 1.79 1.87 2oppB1 LYS 22 HG2 0.03 0.01 -0.19 -0.04 1.46 1.28 2oppB1 LYS 22 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 2oppB1 LYS 22 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2oppB1 LYS 22 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 2oppB1 LYS 22 HE2 0.08 0.00 0.01 -0.04 2.99 3.04 2oppB1 LYS 22 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 2oppB1 GLN 23 H 0.03 0.15 0.10 -0.55 8.47 8.21 2oppB1 GLN 23 HA 0.07 0.05 0.61 -0.75 4.36 4.33 2oppB1 GLN 23 HB2 0.00 0.04 0.07 -0.04 2.15 2.23 2oppB1 GLN 23 HB3 -0.01 -0.05 0.13 -0.04 2.02 2.05 2oppB1 GLN 23 HG2 -0.04 -0.01 0.01 -0.04 2.40 2.32 2oppB1 GLN 23 HG3 -0.03 0.14 -0.36 -0.04 2.39 2.10 2oppB1 GLN 23 HE21 -0.54 0.26 0.21 -0.04 6.97 6.86 2oppB1 GLN 23 HE22 -0.06 0.58 0.09 -0.04 7.69 8.25 2oppB1 TRP 24 H 0.32 0.11 0.18 -0.55 7.97 8.04 2oppB1 TRP 24 HA 0.06 0.04 0.42 -0.75 4.62 4.38 2oppB1 TRP 24 HB2 0.25 -0.02 0.14 -0.04 3.23 3.55 2oppB1 TRP 24 HB3 0.28 0.02 0.07 -0.04 3.23 3.56 2oppB1 TRP 24 HD1 0.06 0.14 -0.04 -0.04 7.22 7.34 2oppB1 TRP 24 HE1 -0.03 -0.06 -0.13 -0.04 10.20 9.94 2oppB1 TRP 24 HE3 0.13 0.04 -0.02 -0.04 7.59 7.69 2oppB1 TRP 24 HZ2 0.00 -0.05 -0.01 -0.04 7.44 7.34 2oppB1 TRP 24 HZ3 0.08 -0.02 -0.02 -0.04 7.13 7.12 2oppB1 TRP 24 HH2 0.02 -0.09 -0.03 -0.04 7.19 7.05 2oppB1 PRO 25 HA -0.11 0.03 0.49 -0.51 4.44 4.34 2oppB1 PRO 25 HB2 -0.18 -0.01 -0.01 -0.04 2.28 2.04 2oppB1 PRO 25 HB3 -0.25 0.02 0.12 -0.04 2.02 1.88 2oppB1 PRO 25 HG2 -0.45 0.02 0.10 -0.04 2.03 1.66 2oppB1 PRO 25 HG3 -0.57 -0.00 0.08 -0.04 2.03 1.49 2oppB1 PRO 25 HD2 -2.35 0.05 0.22 -0.04 3.68 1.55 2oppB1 PRO 25 HD3 -0.77 0.15 0.21 -0.04 3.65 3.20 2oppB1 LEU 26 H -0.05 0.11 0.15 -0.55 8.37 8.03 2oppB1 LEU 26 HA 0.02 0.27 1.03 -0.75 4.35 4.92 2oppB1 LEU 26 HB2 -0.06 -0.04 -0.04 -0.04 1.64 1.46 2oppB1 LEU 26 HB3 -0.05 -0.11 0.08 -0.04 1.64 1.52 2oppB1 LEU 26 HG -0.04 0.12 -0.02 -0.04 1.64 1.67 2oppB1 LEU 26 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.73 2oppB1 LEU 26 HD23 0.08 0.05 -0.03 -0.04 0.89 0.94 2oppB1 THR 27 H -0.07 0.16 0.19 -0.55 8.28 8.01 2oppB1 THR 27 HA -0.07 0.14 0.56 -0.75 4.39 4.26 2oppB1 THR 27 HB -0.06 -0.03 0.15 -0.04 4.32 4.34 2oppB1 THR 27 HG23 -0.12 0.06 0.07 -0.04 1.22 1.20 2oppB1 GLU 28 H -0.05 0.20 0.18 -0.55 8.60 8.38 2oppB1 GLU 28 HA -0.08 0.11 0.34 -0.75 4.29 3.90 2oppB1 GLU 28 HB2 -0.05 0.05 0.10 -0.04 2.09 2.15 2oppB1 GLU 28 HB3 -0.05 0.03 0.15 -0.04 1.99 2.08 2oppB1 GLU 28 HG2 -0.03 -0.06 0.11 -0.04 2.34 2.31 2oppB1 GLU 28 HG3 -0.03 0.04 -0.14 -0.04 2.34 2.17 2oppB1 GLU 29 H -0.06 0.06 -0.28 -0.55 8.60 7.76 2oppB1 GLU 29 HA -0.09 0.11 0.40 -0.75 4.29 3.97 2oppB1 GLU 29 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2oppB1 GLU 29 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 2oppB1 GLU 29 HG2 0.09 0.03 -0.13 -0.04 2.34 2.28 2oppB1 GLU 29 HG3 0.16 0.01 0.02 -0.04 2.34 2.48 2oppB1 LYS 30 H -0.19 0.10 -0.15 -0.55 8.42 7.63 2oppB1 LYS 30 HA -0.74 0.09 0.39 -0.75 4.32 3.30 2oppB1 LYS 30 HB2 -0.15 0.06 0.10 -0.04 1.87 1.84 2oppB1 LYS 30 HB3 -0.19 0.02 0.08 -0.04 1.79 1.65 2oppB1 LYS 30 HG2 -0.12 -0.15 0.10 -0.04 1.46 1.24 2oppB1 LYS 30 HG3 -0.09 0.06 0.09 -0.04 1.46 1.48 2oppB1 LYS 30 HD2 -0.09 0.10 -0.03 -0.04 1.69 1.63 2oppB1 LYS 30 HD3 -0.45 -0.08 -0.14 -0.04 1.68 0.97 2oppB1 LYS 30 HE2 0.46 0.09 -0.10 -0.04 2.99 3.40 2oppB1 LYS 30 HE3 0.14 -0.09 -0.03 -0.04 2.99 2.97 2oppB1 ILE 31 H -0.16 0.40 -0.22 -0.55 8.25 7.72 2oppB1 ILE 31 HA -0.11 0.09 0.38 -0.75 4.18 3.78 2oppB1 ILE 31 HB -0.10 -0.04 0.07 -0.04 1.89 1.78 2oppB1 ILE 31 HG12 -0.07 0.14 -0.09 -0.04 1.49 1.43 2oppB1 ILE 31 HG13 -0.09 -0.06 -0.15 -0.04 1.21 0.86 2oppB1 ILE 31 HG23 -0.06 -0.00 -0.10 -0.04 0.93 0.72 2oppB1 ILE 31 HD13 -0.07 -0.05 -0.37 -0.04 0.88 0.35 2oppB1 LYS 32 H -0.18 0.56 -0.22 -0.55 8.42 8.02 2oppB1 LYS 32 HA -0.10 -0.01 0.38 -0.75 4.32 3.84 2oppB1 LYS 32 HB2 -0.12 0.35 0.27 -0.04 1.87 2.33 2oppB1 LYS 32 HB3 -0.17 0.07 0.10 -0.04 1.79 1.75 2oppB1 LYS 32 HG2 -0.06 -0.04 0.08 -0.04 1.46 1.40 2oppB1 LYS 32 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 2oppB1 LYS 32 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2oppB1 LYS 32 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.52 2oppB1 LYS 32 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 2oppB1 LYS 32 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2oppB1 ALA 33 H -0.48 0.41 -0.21 -0.55 8.40 7.58 2oppB1 ALA 33 HA -0.34 0.03 0.46 -0.75 4.34 3.74 2oppB1 ALA 33 HB3 -1.37 0.02 0.06 -0.04 1.41 0.08 2oppB1 LEU 34 H -0.25 0.59 -0.18 -0.55 8.37 7.98 2oppB1 LEU 34 HA -0.08 0.00 0.40 -0.75 4.35 3.92 2oppB1 LEU 34 HB2 -0.12 0.15 0.19 -0.04 1.64 1.82 2oppB1 LEU 34 HB3 -0.02 -0.01 -0.09 -0.04 1.64 1.47 2oppB1 LEU 34 HG -0.01 -0.00 -0.09 -0.04 1.64 1.49 2oppB1 LEU 34 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 2oppB1 LEU 34 HD23 -0.09 0.01 -0.23 -0.04 0.89 0.53 2oppB1 VAL 35 H -0.09 0.57 -0.15 -0.55 8.24 8.02 2oppB1 VAL 35 HA 0.01 0.04 0.42 -0.75 4.13 3.85 2oppB1 VAL 35 HB -0.05 0.07 0.11 -0.04 2.12 2.21 2oppB1 VAL 35 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 2oppB1 VAL 35 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.91 2oppB1 GLU 36 H -0.06 0.46 -0.15 -0.55 8.60 8.31 2oppB1 GLU 36 HA -0.01 0.01 0.42 -0.75 4.29 3.96 2oppB1 GLU 36 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.16 2oppB1 GLU 36 HB3 -0.03 0.09 0.20 -0.04 1.99 2.21 2oppB1 GLU 36 HG2 0.03 0.03 -0.23 -0.04 2.34 2.12 2oppB1 GLU 36 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 2oppB1 ILE 37 H -0.03 0.61 -0.10 -0.55 8.25 8.17 2oppB1 ILE 37 HA 0.02 0.03 0.40 -0.75 4.18 3.87 2oppB1 ILE 37 HB -0.01 0.04 0.13 -0.04 1.89 2.01 2oppB1 ILE 37 HG12 0.07 -0.02 0.02 -0.04 1.49 1.52 2oppB1 ILE 37 HG13 0.02 0.13 0.11 -0.04 1.21 1.42 2oppB1 ILE 37 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.72 2oppB1 ILE 37 HD13 0.08 -0.05 -0.24 -0.04 0.88 0.64 2oppB1 CYS 38 H -0.04 0.63 -0.10 -0.55 8.50 8.45 2oppB1 CYS 38 HA -0.17 -0.01 0.36 -0.75 4.58 4.01 2oppB1 CYS 38 HB2 -0.06 0.12 0.07 -0.04 2.97 3.05 2oppB1 CYS 38 HB3 -0.60 -0.05 -0.09 -0.04 2.97 2.19 2oppB1 THR 39 H -0.03 0.56 -0.33 -0.55 8.28 7.93 2oppB1 THR 39 HA 0.02 0.01 0.45 -0.75 4.39 4.12 2oppB1 THR 39 HB -0.00 0.12 0.14 -0.04 4.32 4.54 2oppB1 THR 39 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.07 2oppB1 GLU 40 H -0.02 0.46 -0.17 -0.55 8.60 8.32 2oppB1 GLU 40 HA -0.01 0.01 0.52 -0.75 4.29 4.06 2oppB1 GLU 40 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 2oppB1 GLU 40 HB3 0.00 0.16 0.13 -0.04 1.99 2.24 2oppB1 GLU 40 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 2oppB1 GLU 40 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 2oppB1 MET 41 H -0.08 0.40 -0.12 -0.55 8.47 8.12 2oppB1 MET 41 HA -0.10 0.09 0.44 -0.75 4.52 4.20 2oppB1 MET 41 HB2 -0.20 0.08 0.06 -0.04 2.15 2.04 2oppB1 MET 41 HB3 -0.25 -0.07 -0.00 -0.04 2.03 1.67 2oppB1 MET 41 HG2 -0.09 0.01 -0.01 -0.04 2.63 2.49 2oppB1 MET 41 HG3 -0.05 0.17 -0.05 -0.04 2.56 2.59 2oppB1 MET 41 HE3 -0.42 -0.00 -0.06 -0.04 2.10 1.58 2oppB1 GLU 42 H -0.09 0.31 -0.56 -0.55 8.60 7.71 2oppB1 GLU 42 HA -0.06 0.24 0.60 -0.75 4.29 4.32 2oppB1 GLU 42 HB2 -0.01 0.06 0.06 -0.04 2.09 2.15 2oppB1 GLU 42 HB3 0.01 0.15 0.17 -0.04 1.99 2.27 2oppB1 GLU 42 HG2 0.03 -0.03 -0.08 -0.04 2.34 2.22 2oppB1 GLU 42 HG3 0.09 0.03 0.06 -0.04 2.34 2.48 2oppB1 LYS 43 H -0.02 0.43 0.05 -0.55 8.42 8.33 2oppB1 LYS 43 HA -0.00 0.00 0.43 -0.75 4.32 4.00 2oppB1 LYS 43 HB2 -0.01 0.09 0.16 -0.04 1.87 2.07 2oppB1 LYS 43 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2oppB1 LYS 43 HG2 0.00 -0.06 0.08 -0.04 1.46 1.44 2oppB1 LYS 43 HG3 -0.00 0.19 0.11 -0.04 1.46 1.72 2oppB1 LYS 43 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2oppB1 LYS 43 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2oppB1 LYS 43 HE2 0.00 0.02 -0.12 -0.04 2.99 2.85 2oppB1 LYS 43 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2oppB1 GLU 44 H -0.03 0.18 -0.76 -0.55 8.60 7.45 2oppB1 GLU 44 HA 0.00 0.17 0.82 -0.75 4.29 4.53 2oppB1 GLU 44 HB2 -0.03 0.04 0.10 -0.04 2.09 2.16 2oppB1 GLU 44 HB3 0.00 -0.00 0.18 -0.04 1.99 2.14 2oppB1 GLU 44 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 2oppB1 GLU 44 HG3 0.00 -0.08 -0.18 -0.04 2.34 2.04 2oppB1 GLY 45 H -0.02 0.53 -0.37 -0.55 8.43 8.02 2oppB1 GLY 45 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 2oppB1 GLY 45 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 2oppB1 LYS 46 H -0.09 0.43 -0.23 -0.55 8.42 7.98 2oppB1 LYS 46 HA -0.09 0.06 0.46 -0.75 4.32 4.00 2oppB1 LYS 46 HB2 -0.29 -0.07 0.07 -0.04 1.87 1.54 2oppB1 LYS 46 HB3 -0.45 -0.09 0.05 -0.04 1.79 1.26 2oppB1 LYS 46 HG2 -0.12 0.07 0.00 -0.04 1.46 1.37 2oppB1 LYS 46 HG3 -0.29 -0.11 0.06 -0.04 1.46 1.08 2oppB1 LYS 46 HD2 -0.25 -0.07 0.05 -0.04 1.69 1.37 2oppB1 LYS 46 HD3 -0.05 0.09 -0.07 -0.04 1.68 1.61 2oppB1 LYS 46 HE2 0.14 0.15 0.07 -0.04 2.99 3.30 2oppB1 LYS 46 HE3 0.03 0.03 0.05 -0.04 2.99 3.05 2oppB1 ILE 47 H -0.16 0.31 -0.12 -0.55 8.25 7.73 2oppB1 ILE 47 HA -0.17 0.21 0.95 -0.75 4.18 4.42 2oppB1 ILE 47 HB -0.27 0.04 -0.06 -0.04 1.89 1.55 2oppB1 ILE 47 HG12 -0.30 -0.11 -0.33 -0.04 1.49 0.70 2oppB1 ILE 47 HG13 -0.27 -0.01 -0.34 -0.04 1.21 0.55 2oppB1 ILE 47 HG23 -0.67 -0.03 -0.28 -0.04 0.93 -0.09 2oppB1 ILE 47 HD13 -0.96 0.04 -0.13 -0.04 0.88 -0.22 2oppB1 SER 48 H -0.01 0.50 0.20 -0.55 8.46 8.60 2oppB1 SER 48 HA 0.05 0.14 0.93 -0.75 4.49 4.84 2oppB1 SER 48 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.84 2oppB1 SER 48 HB3 -0.01 0.09 -0.03 -0.04 3.93 3.93 2oppB1 LYS 49 H 0.00 0.08 0.14 -0.55 8.42 8.10 2oppB1 LYS 49 HA -0.38 0.31 0.67 -0.75 4.32 4.16 2oppB1 LYS 49 HB2 -0.11 -0.07 0.14 -0.04 1.87 1.78 2oppB1 LYS 49 HB3 -0.22 0.05 0.08 -0.04 1.79 1.66 2oppB1 LYS 49 HG2 -0.51 0.05 0.03 -0.04 1.46 0.99 2oppB1 LYS 49 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.37 2oppB1 LYS 49 HD2 -0.15 -0.04 0.02 -0.04 1.69 1.48 2oppB1 LYS 49 HD3 -0.33 0.03 0.06 -0.04 1.68 1.40 2oppB1 LYS 49 HE2 -0.15 -0.05 -0.00 -0.04 2.99 2.75 2oppB1 LYS 49 HE3 -0.22 0.02 -0.03 -0.04 2.99 2.71 2oppB1 ILE 50 H -0.23 0.37 0.12 -0.55 8.25 7.97 2oppB1 ILE 50 HA -0.08 0.18 0.96 -0.75 4.18 4.48 2oppB1 ILE 50 HB -0.07 -0.02 0.02 -0.04 1.89 1.77 2oppB1 ILE 50 HG12 -0.16 -0.05 -0.41 -0.04 1.49 0.83 2oppB1 ILE 50 HG13 -0.13 0.01 -0.21 -0.04 1.21 0.83 2oppB1 ILE 50 HG23 -0.05 0.03 -0.22 -0.04 0.93 0.65 2oppB1 ILE 50 HD13 -0.07 0.03 -0.14 -0.04 0.88 0.66 2oppB1 GLY 51 H -0.07 0.07 0.09 -0.55 8.43 7.98 2oppB1 GLY 51 HA2 -0.08 0.21 0.71 -0.51 4.01 4.34 2oppB1 GLY 51 HA3 -0.06 -0.03 0.33 -0.51 4.01 3.74 2oppB1 PRO 52 HA -0.07 0.24 0.42 -0.51 4.44 4.52 2oppB1 PRO 52 HB2 -0.06 0.03 0.06 -0.04 2.28 2.27 2oppB1 PRO 52 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 2oppB1 PRO 52 HG2 -0.05 0.02 0.02 -0.04 2.03 1.98 2oppB1 PRO 52 HG3 -0.05 0.03 0.07 -0.04 2.03 2.03 2oppB1 PRO 52 HD2 -0.06 0.05 0.18 -0.04 3.68 3.81 2oppB1 PRO 52 HD3 -0.06 0.15 0.20 -0.04 3.65 3.89 2oppB1 GLU 53 H -0.06 0.01 -0.41 -0.55 8.60 7.60 2oppB1 GLU 53 HA -0.06 0.14 0.47 -0.75 4.29 4.08 2oppB1 GLU 53 HB2 -0.05 0.03 -0.05 -0.04 2.09 1.97 2oppB1 GLU 53 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.98 2oppB1 GLU 53 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2oppB1 GLU 53 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 2oppB1 ASN 54 H -0.07 0.33 -0.40 -0.55 8.53 7.84 2oppB1 ASN 54 HA -0.09 0.14 0.86 -0.75 4.76 4.91 2oppB1 ASN 54 HB2 -0.04 -0.11 0.03 -0.04 2.88 2.73 2oppB1 ASN 54 HB3 -0.05 0.09 0.11 -0.04 2.79 2.90 2oppB1 ASN 54 HD21 0.06 0.45 0.26 -0.04 7.03 7.77 2oppB1 ASN 54 HD22 -0.01 -0.11 0.03 -0.04 7.74 7.61 2oppB1 PRO 55 HA -0.16 0.17 0.61 -0.51 4.44 4.55 2oppB1 PRO 55 HB2 -0.27 -0.02 0.02 -0.04 2.28 1.97 2oppB1 PRO 55 HB3 -0.21 0.00 -0.01 -0.04 2.02 1.77 2oppB1 PRO 55 HG2 -1.39 0.03 -0.06 -0.04 2.03 0.57 2oppB1 PRO 55 HG3 -0.46 -0.02 0.01 -0.04 2.03 1.53 2oppB1 PRO 55 HD2 -0.39 0.03 0.25 -0.04 3.68 3.53 2oppB1 PRO 55 HD3 -0.23 0.33 0.01 -0.04 3.65 3.72 2oppB1 TYR 56 H -0.23 0.01 -0.18 -0.55 8.29 7.33 2oppB1 TYR 56 HA 0.04 0.14 0.58 -0.75 4.56 4.56 2oppB1 TYR 56 HB2 0.02 0.08 0.08 -0.04 3.06 3.21 2oppB1 TYR 56 HB3 0.09 0.15 0.15 -0.04 2.98 3.33 2oppB1 TYR 56 HD2 -0.01 0.16 -0.28 -0.04 7.15 6.99 2oppB1 TYR 56 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 2oppB1 ASN 57 H 0.22 0.68 0.32 -0.55 8.53 9.20 2oppB1 ASN 57 HA 0.14 0.24 0.26 -0.75 4.76 4.65 2oppB1 ASN 57 HB2 0.06 0.15 -0.38 -0.04 2.88 2.67 2oppB1 ASN 57 HB3 0.08 -0.01 -0.12 -0.04 2.79 2.69 2oppB1 ASN 57 HD21 0.05 -0.14 -0.11 -0.04 7.03 6.78 2oppB1 ASN 57 HD22 0.06 0.43 -0.16 -0.04 7.74 8.04 2oppB1 THR 58 H 0.13 0.38 0.27 -0.55 8.28 8.52 2oppB1 THR 58 HA 0.08 0.02 0.74 -0.75 4.39 4.48 2oppB1 THR 58 HB 0.05 0.14 -0.05 -0.04 4.32 4.42 2oppB1 THR 58 HG23 -0.37 0.08 -0.27 -0.04 1.22 0.61 2oppB1 PRO 59 HA -0.08 0.10 0.62 -0.51 4.44 4.57 2oppB1 PRO 59 HB2 -0.08 -0.01 0.05 -0.04 2.28 2.19 2oppB1 PRO 59 HB3 -0.05 -0.05 0.18 -0.04 2.02 2.05 2oppB1 PRO 59 HG2 0.18 -0.02 0.09 -0.04 2.03 2.24 2oppB1 PRO 59 HG3 0.11 0.15 -0.15 -0.04 2.03 2.10 2oppB1 PRO 59 HD2 0.06 0.18 0.30 -0.04 3.68 4.18 2oppB1 PRO 59 HD3 0.08 0.07 0.24 -0.04 3.65 3.99 2oppB1 VAL 60 H -0.31 0.19 0.30 -0.55 8.24 7.87 2oppB1 VAL 60 HA -0.25 0.22 1.08 -0.75 4.13 4.42 2oppB1 VAL 60 HB -0.14 -0.03 -0.09 -0.04 2.12 1.82 2oppB1 VAL 60 HG13 -0.45 0.01 -0.12 -0.04 0.97 0.36 2oppB1 VAL 60 HG23 0.06 -0.02 0.01 -0.04 0.95 0.96 2oppB1 PHE 61 H -0.01 0.48 0.32 -0.55 8.34 8.57 2oppB1 PHE 61 HA -0.07 0.07 0.70 -0.75 4.62 4.57 2oppB1 PHE 61 HB2 -0.08 0.04 -0.07 -0.04 3.15 3.00 2oppB1 PHE 61 HB3 -0.21 0.02 0.07 -0.04 3.06 2.90 2oppB1 PHE 61 HD2 -0.01 0.02 -0.09 -0.04 7.28 7.16 2oppB1 PHE 61 HE2 0.21 -0.01 -0.06 -0.04 7.38 7.48 2oppB1 PHE 61 HZ 0.31 -0.05 -0.01 -0.04 7.32 7.53 2oppB1 ALA 62 H 0.06 0.15 0.21 -0.55 8.40 8.28 2oppB1 ALA 62 HA 0.09 0.31 0.97 -0.75 4.34 4.96 2oppB1 ALA 62 HB3 -0.15 -0.03 0.04 -0.04 1.41 1.23 2oppB1 ILE 63 H 0.26 0.55 0.34 -0.55 8.25 8.85 2oppB1 ILE 63 HA 0.17 0.17 0.72 -0.75 4.18 4.48 2oppB1 ILE 63 HB 0.06 0.30 0.19 -0.04 1.89 2.40 2oppB1 ILE 63 HG12 0.13 0.01 -0.15 -0.04 1.49 1.44 2oppB1 ILE 63 HG13 0.09 -0.03 -0.23 -0.04 1.21 1.00 2oppB1 ILE 63 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 2oppB1 ILE 63 HD13 0.18 -0.02 -0.25 -0.04 0.88 0.75 2oppB1 LYS 64 H -0.04 0.26 0.16 -0.55 8.42 8.25 2oppB1 LYS 64 HA -0.29 0.15 0.79 -0.75 4.32 4.21 2oppB1 LYS 64 HB2 -0.44 -0.09 0.01 -0.04 1.87 1.31 2oppB1 LYS 64 HB3 -0.18 0.06 0.02 -0.04 1.79 1.65 2oppB1 LYS 64 HG2 -0.21 0.12 0.06 -0.04 1.46 1.40 2oppB1 LYS 64 HG3 -0.40 -0.01 -0.00 -0.04 1.46 1.01 2oppB1 LYS 64 HD2 -0.28 -0.09 0.00 -0.04 1.69 1.29 2oppB1 LYS 64 HD3 -0.16 0.02 -0.00 -0.04 1.68 1.50 2oppB1 LYS 64 HE2 -0.15 0.13 0.08 -0.04 2.99 3.01 2oppB1 LYS 64 HE3 -0.22 -0.02 0.07 -0.04 2.99 2.78 2oppB1 LYS 65 H -0.17 0.14 0.04 -0.55 8.42 7.88 2oppB1 LYS 65 HA -0.10 0.32 1.04 -0.75 4.32 4.82 2oppB1 LYS 65 HB2 -0.07 0.02 -0.10 -0.04 1.87 1.68 2oppB1 LYS 65 HB3 -0.07 -0.00 0.07 -0.04 1.79 1.75 2oppB1 LYS 65 HG2 -0.05 0.14 -0.18 -0.04 1.46 1.34 2oppB1 LYS 65 HG3 -0.03 -0.03 -0.12 -0.04 1.46 1.24 2oppB1 LYS 65 HD2 -0.09 0.01 0.12 -0.04 1.69 1.68 2oppB1 LYS 65 HD3 -0.06 0.03 -0.00 -0.04 1.68 1.60 2oppB1 LYS 65 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.90 2oppB1 LYS 65 HE3 -0.05 -0.34 0.23 -0.04 2.99 2.78 2oppB1 LYS 66 H -0.08 0.25 0.14 -0.55 8.42 8.18 2oppB1 LYS 66 HA -0.10 0.12 0.88 -0.75 4.32 4.47 2oppB1 LYS 66 HB2 -0.11 -0.04 0.03 -0.04 1.87 1.71 2oppB1 LYS 66 HB3 -0.04 0.16 0.12 -0.04 1.79 1.99 2oppB1 LYS 66 HG2 -0.08 -0.05 -0.25 -0.04 1.46 1.04 2oppB1 LYS 66 HG3 -0.12 0.05 -0.04 -0.04 1.46 1.31 2oppB1 LYS 66 HD2 0.03 -0.20 -0.67 -0.04 1.69 0.82 2oppB1 LYS 66 HD3 0.08 0.11 -0.45 -0.04 1.68 1.37 2oppB1 LYS 66 HE2 -0.17 -0.13 -0.20 -0.04 2.99 2.44 2oppB1 LYS 66 HE3 -0.29 0.21 -0.11 -0.04 2.99 2.76 2oppB1 ASP 67 H -0.08 0.18 0.15 -0.55 8.40 8.10 2oppB1 ASP 67 HA -0.05 -0.01 0.32 -0.75 4.63 4.13 2oppB1 ASP 67 HB2 -0.00 -0.01 -0.20 -0.04 2.71 2.46 2oppB1 ASP 67 HB3 0.01 0.20 0.23 -0.04 2.70 3.10 2oppB1 SER 68 H -0.07 0.18 -0.40 -0.55 8.46 7.62 2oppB1 SER 68 HA -0.05 0.18 0.75 -0.75 4.49 4.62 2oppB1 SER 68 HB2 -0.06 0.05 -0.20 -0.04 3.95 3.70 2oppB1 SER 68 HB3 -0.07 -0.30 0.04 -0.04 3.93 3.56 2oppB1 THR 69 H -0.07 0.14 0.16 -0.55 8.28 7.96 2oppB1 THR 69 HA -0.17 0.19 0.75 -0.75 4.39 4.41 2oppB1 THR 69 HB -0.07 0.02 -0.04 -0.04 4.32 4.18 2oppB1 THR 69 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.08 2oppB1 LYS 70 H -0.09 -0.04 0.02 -0.55 8.42 7.76 2oppB1 LYS 70 HA -0.04 0.12 0.70 -0.75 4.32 4.34 2oppB1 LYS 70 HB2 -0.00 0.06 -0.02 -0.04 1.87 1.87 2oppB1 LYS 70 HB3 0.06 0.06 0.10 -0.04 1.79 1.97 2oppB1 LYS 70 HG2 0.02 0.03 -0.01 -0.04 1.46 1.45 2oppB1 LYS 70 HG3 -0.03 -0.26 0.05 -0.04 1.46 1.18 2oppB1 LYS 70 HD2 -0.00 0.05 0.00 -0.04 1.69 1.70 2oppB1 LYS 70 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 2oppB1 LYS 70 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2oppB1 LYS 70 HE3 -0.01 -0.08 0.03 -0.04 2.99 2.89 2oppB1 TRP 71 H 0.30 0.07 0.16 -0.55 7.97 7.95 2oppB1 TRP 71 HA -0.01 0.31 0.83 -0.75 4.62 4.99 2oppB1 TRP 71 HB2 -0.00 -0.05 0.04 -0.04 3.23 3.18 2oppB1 TRP 71 HB3 -0.01 0.02 0.00 -0.04 3.23 3.21 2oppB1 TRP 71 HD1 -0.00 -0.02 0.05 -0.04 7.22 7.21 2oppB1 TRP 71 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.10 2oppB1 TRP 71 HE3 -0.03 0.15 -0.25 -0.04 7.59 7.42 2oppB1 TRP 71 HZ2 -0.02 -0.05 -0.09 -0.04 7.44 7.25 2oppB1 TRP 71 HZ3 -0.06 0.06 -0.25 -0.04 7.13 6.84 2oppB1 TRP 71 HH2 -0.04 -0.06 -0.12 -0.04 7.19 6.93 2oppB1 ARG 72 H 0.26 0.69 0.29 -0.55 8.46 9.16 2oppB1 ARG 72 HA 0.12 0.12 0.84 -0.75 4.34 4.67 2oppB1 ARG 72 HB2 0.06 -0.00 -0.18 -0.04 1.90 1.73 2oppB1 ARG 72 HB3 0.09 0.03 -0.08 -0.04 1.80 1.80 2oppB1 ARG 72 HG2 0.09 0.15 -0.32 -0.04 1.67 1.56 2oppB1 ARG 72 HG3 0.07 -0.06 -0.00 -0.04 1.67 1.64 2oppB1 ARG 72 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 2oppB1 ARG 72 HD3 0.03 0.09 -0.17 -0.04 3.22 3.14 2oppB1 LYS 73 H 0.11 0.14 0.10 -0.55 8.42 8.21 2oppB1 LYS 73 HA 0.06 0.17 0.76 -0.75 4.32 4.56 2oppB1 LYS 73 HB2 0.04 -0.04 0.03 -0.04 1.87 1.86 2oppB1 LYS 73 HB3 0.09 -0.01 0.11 -0.04 1.79 1.93 2oppB1 LYS 73 HG2 -0.02 -0.01 -0.29 -0.04 1.46 1.10 2oppB1 LYS 73 HG3 -0.07 0.01 -0.05 -0.04 1.46 1.31 2oppB1 LYS 73 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.52 2oppB1 LYS 73 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 2oppB1 LYS 73 HE2 -0.46 0.01 -0.15 -0.04 2.99 2.35 2oppB1 LYS 73 HE3 -0.22 -0.00 -0.13 -0.04 2.99 2.60 2oppB1 LEU 74 H 0.08 0.79 0.29 -0.55 8.37 8.98 2oppB1 LEU 74 HA 0.13 0.17 0.80 -0.75 4.35 4.69 2oppB1 LEU 74 HB2 0.16 0.09 -0.28 -0.04 1.64 1.57 2oppB1 LEU 74 HB3 0.18 -0.08 -0.10 -0.04 1.64 1.60 2oppB1 LEU 74 HG 0.25 -0.07 -0.51 -0.04 1.64 1.27 2oppB1 LEU 74 HD13 0.23 0.01 -0.22 -0.04 0.93 0.91 2oppB1 LEU 74 HD23 0.15 0.00 -0.27 -0.04 0.89 0.73 2oppB1 VAL 75 H 0.07 0.25 0.02 -0.55 8.24 8.03 2oppB1 VAL 75 HA -0.19 0.19 0.94 -0.75 4.13 4.32 2oppB1 VAL 75 HB -0.28 0.07 0.10 -0.04 2.12 1.97 2oppB1 VAL 75 HG13 -1.24 0.01 -0.27 -0.04 0.97 -0.57 2oppB1 VAL 75 HG23 -0.22 -0.01 -0.15 -0.04 0.95 0.53 2oppB1 ASP 76 H -0.02 0.65 0.15 -0.55 8.40 8.63 2oppB1 ASP 76 HA 0.14 0.06 0.51 -0.75 4.63 4.59 2oppB1 ASP 76 HB2 0.46 0.03 0.02 -0.04 2.71 3.18 2oppB1 ASP 76 HB3 0.17 0.06 0.25 -0.04 2.70 3.13 2oppB1 PHE 77 H 0.23 0.48 0.18 -0.55 8.34 8.67 2oppB1 PHE 77 HA 0.12 0.13 0.56 -0.75 4.62 4.68 2oppB1 PHE 77 HB2 0.17 0.26 0.01 -0.04 3.15 3.55 2oppB1 PHE 77 HB3 0.24 -0.17 0.14 -0.04 3.06 3.23 2oppB1 PHE 77 HD2 0.11 -0.00 -0.12 -0.04 7.28 7.23 2oppB1 PHE 77 HE2 -0.05 0.09 -0.10 -0.04 7.38 7.28 2oppB1 PHE 77 HZ -0.15 0.03 -0.08 -0.04 7.32 7.09 2oppB1 ARG 78 H 0.13 0.13 -0.45 -0.55 8.46 7.72 2oppB1 ARG 78 HA 0.09 0.09 0.37 -0.75 4.34 4.14 2oppB1 ARG 78 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 2oppB1 ARG 78 HB3 -0.03 0.02 -0.04 -0.04 1.80 1.70 2oppB1 ARG 78 HG2 -0.06 0.03 -0.00 -0.04 1.67 1.60 2oppB1 ARG 78 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.57 2oppB1 ARG 78 HD2 -0.32 -0.10 -0.10 -0.04 3.22 2.65 2oppB1 ARG 78 HD3 -0.42 0.27 -0.40 -0.04 3.22 2.63 2oppB1 GLU 79 H 0.10 0.16 -0.12 -0.55 8.60 8.20 2oppB1 GLU 79 HA 0.06 0.08 0.39 -0.75 4.29 4.07 2oppB1 GLU 79 HB2 0.08 -0.01 0.13 -0.04 2.09 2.25 2oppB1 GLU 79 HB3 0.11 0.04 0.12 -0.04 1.99 2.22 2oppB1 GLU 79 HG2 0.08 -0.03 0.01 -0.04 2.34 2.36 2oppB1 GLU 79 HG3 0.07 0.05 -0.12 -0.04 2.34 2.30 2oppB1 LEU 80 H 0.23 0.10 -0.16 -0.55 8.37 7.99 2oppB1 LEU 80 HA 0.11 0.09 0.43 -0.75 4.35 4.23 2oppB1 LEU 80 HB2 0.25 0.08 0.11 -0.04 1.64 2.04 2oppB1 LEU 80 HB3 0.41 -0.00 0.11 -0.04 1.64 2.11 2oppB1 LEU 80 HG 0.36 -0.06 -0.20 -0.04 1.64 1.70 2oppB1 LEU 80 HD13 -0.07 0.05 0.00 -0.04 0.93 0.87 2oppB1 LEU 80 HD23 -0.14 0.00 -0.12 -0.04 0.89 0.59 2oppB1 ASN 81 H 0.24 0.80 -0.07 -0.55 8.53 8.96 2oppB1 ASN 81 HA 0.17 -0.10 0.43 -0.75 4.76 4.51 2oppB1 ASN 81 HB2 0.12 0.16 0.16 -0.04 2.88 3.29 2oppB1 ASN 81 HB3 0.05 -0.02 0.07 -0.04 2.79 2.85 2oppB1 ASN 81 HD21 0.21 0.41 0.15 -0.04 7.03 7.76 2oppB1 ASN 81 HD22 0.15 -0.03 -0.09 -0.04 7.74 7.73 2oppB1 LYS 82 H 0.08 0.37 -0.37 -0.55 8.42 7.95 2oppB1 LYS 82 HA 0.01 0.11 0.66 -0.75 4.32 4.34 2oppB1 LYS 82 HB2 0.03 0.12 0.13 -0.04 1.87 2.11 2oppB1 LYS 82 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 2oppB1 LYS 82 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2oppB1 LYS 82 HG3 0.02 0.12 0.04 -0.04 1.46 1.59 2oppB1 LYS 82 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2oppB1 LYS 82 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.57 2oppB1 LYS 82 HE2 0.01 0.07 -0.22 -0.04 2.99 2.81 2oppB1 LYS 82 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2oppB1 ARG 83 H 0.07 0.47 -0.21 -0.55 8.46 8.23 2oppB1 ARG 83 HA -0.02 0.10 0.79 -0.75 4.34 4.46 2oppB1 ARG 83 HB2 -0.02 0.04 0.06 -0.04 1.90 1.93 2oppB1 ARG 83 HB3 -0.05 -0.07 0.13 -0.04 1.80 1.77 2oppB1 ARG 83 HG2 0.00 -0.07 -0.11 -0.04 1.67 1.46 2oppB1 ARG 83 HG3 0.03 0.41 0.10 -0.04 1.67 2.17 2oppB1 ARG 83 HD2 -0.02 -0.08 -0.08 -0.04 3.22 3.00 2oppB1 ARG 83 HD3 -0.04 0.20 0.03 -0.04 3.22 3.37 2oppB1 THR 84 H 0.06 0.26 -0.34 -0.55 8.28 7.70 2oppB1 THR 84 HA 0.12 0.06 0.90 -0.75 4.39 4.72 2oppB1 THR 84 HB 0.09 0.08 0.15 -0.04 4.32 4.60 2oppB1 THR 84 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 2oppB1 GLN 85 H -0.08 0.34 0.18 -0.55 8.47 8.36 2oppB1 GLN 85 HA -0.22 -0.08 0.27 -0.75 4.36 3.59 2oppB1 GLN 85 HB2 -0.29 -0.02 0.03 -0.04 2.15 1.83 2oppB1 GLN 85 HB3 -0.17 0.07 -0.13 -0.04 2.02 1.75 2oppB1 GLN 85 HG2 -0.31 0.02 0.09 -0.04 2.40 2.15 2oppB1 GLN 85 HG3 -0.97 0.06 -0.33 -0.04 2.39 1.12 2oppB1 GLN 85 HE21 -0.11 -0.05 0.02 -0.04 6.97 6.78 2oppB1 GLN 85 HE22 -0.62 0.15 -0.06 -0.04 7.69 7.13 2oppB1 ASP 86 H -0.34 -0.00 0.16 -0.55 8.40 7.66 2oppB1 ASP 86 HA -0.23 0.16 0.50 -0.75 4.63 4.30 2oppB1 ASP 86 HB2 -0.56 -0.05 -0.06 -0.04 2.71 2.00 2oppB1 ASP 86 HB3 -0.12 0.03 0.09 -0.04 2.70 2.66 2oppB1 PHE 87 H 0.22 0.18 0.10 -0.55 8.34 8.28 2oppB1 PHE 87 HA 0.06 0.15 1.02 -0.75 4.62 5.11 2oppB1 PHE 87 HB2 0.03 0.01 0.19 -0.04 3.15 3.34 2oppB1 PHE 87 HB3 0.02 -0.00 0.02 -0.04 3.06 3.05 2oppB1 PHE 87 HD2 -0.09 -0.03 -0.03 -0.04 7.28 7.10 2oppB1 PHE 87 HE2 -0.26 -0.03 -0.13 -0.04 7.38 6.92 2oppB1 PHE 87 HZ -0.46 -0.10 -0.06 -0.04 7.32 6.65 2oppB1 TRP 88 H 0.25 0.22 -0.02 -0.55 7.97 7.87 2oppB1 TRP 88 HA 0.03 0.25 0.70 -0.75 4.62 4.84 2oppB1 TRP 88 HB2 -0.03 0.02 -0.01 -0.04 3.23 3.17 2oppB1 TRP 88 HB3 -0.00 0.00 0.04 -0.04 3.23 3.22 2oppB1 TRP 88 HD1 0.01 0.02 -1.21 -0.04 7.22 6.00 2oppB1 TRP 88 HE1 -0.00 0.03 -0.10 -0.04 10.20 10.08 2oppB1 TRP 88 HE3 -0.01 -0.02 -0.02 -0.04 7.59 7.51 2oppB1 TRP 88 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.38 2oppB1 TRP 88 HZ3 -0.01 -0.03 -0.01 -0.04 7.13 7.04 2oppB1 TRP 88 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 2oppB1 PRO 95 HA 0.07 -0.03 0.15 -0.51 4.44 4.12 2oppB1 PRO 95 HB2 0.03 -0.04 0.03 -0.04 2.28 2.27 2oppB1 PRO 95 HB3 0.03 -0.03 0.10 -0.04 2.02 2.07 2oppB1 PRO 95 HG2 0.01 -0.03 0.03 -0.04 2.03 2.00 2oppB1 PRO 95 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 2oppB1 PRO 95 HD2 0.05 -0.00 0.01 -0.04 3.68 3.70 2oppB1 PRO 95 HD3 0.02 -0.01 0.05 -0.04 3.65 3.67 2oppB1 HIS 96 H 0.06 0.07 -0.01 -0.55 8.41 7.98 2oppB1 HIS 96 HA -0.17 0.18 0.55 -0.75 4.63 4.43 2oppB1 HIS 96 HB2 0.01 0.15 -0.21 -0.04 3.26 3.17 2oppB1 HIS 96 HB3 -0.03 -0.09 0.00 -0.04 3.20 3.05 2oppB1 HIS 96 HD2 -0.07 -0.03 -0.18 -0.04 6.97 6.65 2oppB1 HIS 96 HE1 -0.52 0.10 -0.16 -0.04 7.75 7.13 2oppB1 PRO 97 HA -0.19 0.00 0.51 -0.51 4.44 4.25 2oppB1 PRO 97 HB2 -0.15 -0.12 0.11 -0.04 2.28 2.07 2oppB1 PRO 97 HB3 -0.09 0.08 0.10 -0.04 2.02 2.06 2oppB1 PRO 97 HG2 -0.40 0.05 0.13 -0.04 2.03 1.77 2oppB1 PRO 97 HG3 -0.09 0.10 0.01 -0.04 2.03 2.00 2oppB1 PRO 97 HD2 -0.33 0.24 0.13 -0.04 3.68 3.67 2oppB1 PRO 97 HD3 -0.05 0.14 0.03 -0.04 3.65 3.73 2oppB1 ALA 98 H -0.23 0.23 0.29 -0.55 8.40 8.15 2oppB1 ALA 98 HA -0.35 0.22 0.43 -0.75 4.34 3.89 2oppB1 ALA 98 HB3 -0.14 0.02 0.13 -0.04 1.41 1.38 2oppB1 GLY 99 H -0.18 -0.09 -0.82 -0.55 8.43 6.80 2oppB1 GLY 99 HA2 -0.10 0.10 0.41 -0.51 4.01 3.91 2oppB1 GLY 99 HA3 -0.10 0.02 0.19 -0.51 4.01 3.62 2oppB1 LEU 100 H -0.20 0.48 -0.21 -0.55 8.37 7.89 2oppB1 LEU 100 HA -0.10 -0.03 0.32 -0.75 4.35 3.79 2oppB1 LEU 100 HB2 -0.17 -0.03 0.10 -0.04 1.64 1.51 2oppB1 LEU 100 HB3 -0.24 0.20 0.10 -0.04 1.64 1.66 2oppB1 LEU 100 HG -0.11 -0.02 -0.26 -0.04 1.64 1.21 2oppB1 LEU 100 HD13 0.05 -0.04 -0.06 -0.04 0.93 0.85 2oppB1 LEU 100 HD23 -0.07 0.04 -0.04 -0.04 0.89 0.78 2oppB1 LYS 101 H -0.22 0.25 -0.24 -0.55 8.42 7.66 2oppB1 LYS 101 HA -0.31 0.03 0.28 -0.75 4.32 3.57 2oppB1 LYS 101 HB2 -0.20 -0.00 0.03 -0.04 1.87 1.66 2oppB1 LYS 101 HB3 -0.21 0.05 -0.05 -0.04 1.79 1.53 2oppB1 LYS 101 HG2 -0.20 0.10 -0.00 -0.04 1.46 1.32 2oppB1 LYS 101 HG3 -0.15 -0.02 -0.22 -0.04 1.46 1.03 2oppB1 LYS 101 HD2 -0.14 -0.04 -0.01 -0.04 1.69 1.46 2oppB1 LYS 101 HD3 -0.26 -0.02 0.03 -0.04 1.68 1.39 2oppB1 LYS 101 HE2 -0.19 0.01 0.07 -0.04 2.99 2.84 2oppB1 LYS 101 HE3 -0.25 0.05 0.12 -0.04 2.99 2.86 2oppB1 LYS 102 H -0.16 0.31 -0.76 -0.55 8.42 7.26 2oppB1 LYS 102 HA -0.15 0.17 0.73 -0.75 4.32 4.32 2oppB1 LYS 102 HB2 -0.10 0.14 0.03 -0.04 1.87 1.91 2oppB1 LYS 102 HB3 -0.09 -0.11 0.07 -0.04 1.79 1.62 2oppB1 LYS 102 HG2 -0.10 0.03 -0.14 -0.04 1.46 1.22 2oppB1 LYS 102 HG3 -0.11 0.16 -0.04 -0.04 1.46 1.44 2oppB1 LYS 102 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.55 2oppB1 LYS 102 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 2oppB1 LYS 102 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.87 2oppB1 LYS 102 HE3 -0.05 -0.07 -0.02 -0.04 2.99 2.81 2oppB1 LYS 103 H -0.15 0.41 -0.13 -0.55 8.42 8.01 2oppB1 LYS 103 HA -0.08 -0.02 0.46 -0.75 4.32 3.93 2oppB1 LYS 103 HB2 -0.10 0.25 0.12 -0.04 1.87 2.10 2oppB1 LYS 103 HB3 -0.07 -0.07 -0.00 -0.04 1.79 1.61 2oppB1 LYS 103 HG2 -0.02 -0.03 -0.24 -0.04 1.46 1.13 2oppB1 LYS 103 HG3 -0.03 -0.16 -0.11 -0.04 1.46 1.12 2oppB1 LYS 103 HD2 -0.07 -0.05 -0.23 -0.04 1.69 1.29 2oppB1 LYS 103 HD3 -0.07 0.13 -0.16 -0.04 1.68 1.55 2oppB1 LYS 103 HE2 -0.04 -0.02 -0.12 -0.04 2.99 2.77 2oppB1 LYS 103 HE3 -0.02 0.01 -0.15 -0.04 2.99 2.79 2oppB1 LYS 104 H -0.07 0.03 0.03 -0.55 8.42 7.85 2oppB1 LYS 104 HA -0.11 0.04 0.42 -0.75 4.32 3.91 2oppB1 LYS 104 HB2 -0.08 0.06 0.29 -0.04 1.87 2.11 2oppB1 LYS 104 HB3 -0.10 -0.04 0.06 -0.04 1.79 1.66 2oppB1 LYS 104 HG2 -0.09 0.00 0.10 -0.04 1.46 1.43 2oppB1 LYS 104 HG3 -0.06 -0.04 0.17 -0.04 1.46 1.48 2oppB1 LYS 104 HD2 -0.05 0.43 0.14 -0.04 1.69 2.17 2oppB1 LYS 104 HD3 -0.08 -0.09 0.04 -0.04 1.68 1.51 2oppB1 LYS 104 HE2 -0.05 -0.01 0.07 -0.04 2.99 2.96 2oppB1 LYS 104 HE3 -0.05 -0.07 0.04 -0.04 2.99 2.88 2oppB1 SER 105 H -0.11 0.13 -0.04 -0.55 8.46 7.90 2oppB1 SER 105 HA -0.10 0.39 0.95 -0.75 4.49 4.97 2oppB1 SER 105 HB2 -0.61 0.00 0.01 -0.04 3.95 3.32 2oppB1 SER 105 HB3 -0.40 -0.06 0.07 -0.04 3.93 3.51 2oppB1 VAL 106 H -0.19 0.33 0.27 -0.55 8.24 8.10 2oppB1 VAL 106 HA 0.06 0.44 0.88 -0.75 4.13 4.76 2oppB1 VAL 106 HB -0.06 -0.08 0.02 -0.04 2.12 1.96 2oppB1 VAL 106 HG13 0.16 -0.00 -0.29 -0.04 0.97 0.79 2oppB1 VAL 106 HG23 -0.12 0.01 -0.33 -0.04 0.95 0.47 2oppB1 THR 107 H 0.16 0.59 0.31 -0.55 8.28 8.79 2oppB1 THR 107 HA 0.07 0.20 0.85 -0.75 4.39 4.76 2oppB1 THR 107 HB 0.14 -0.01 0.10 -0.04 4.32 4.51 2oppB1 THR 107 HG23 0.21 0.03 -0.14 -0.04 1.22 1.28 2oppB1 VAL 108 H 0.05 0.34 0.18 -0.55 8.24 8.26 2oppB1 VAL 108 HA -0.24 0.27 1.06 -0.75 4.13 4.46 2oppB1 VAL 108 HB 0.07 -0.03 0.07 -0.04 2.12 2.19 2oppB1 VAL 108 HG13 -0.40 -0.00 -0.15 -0.04 0.97 0.38 2oppB1 VAL 108 HG23 -0.18 0.01 -0.11 -0.04 0.95 0.63 2oppB1 LEU 109 H -0.16 0.74 0.38 -0.55 8.37 8.78 2oppB1 LEU 109 HA -0.03 0.27 0.99 -0.75 4.35 4.84 2oppB1 LEU 109 HB2 -0.08 0.06 0.04 -0.04 1.64 1.63 2oppB1 LEU 109 HB3 -0.10 -0.04 -0.19 -0.04 1.64 1.27 2oppB1 LEU 109 HG -0.14 0.11 -0.20 -0.04 1.64 1.37 2oppB1 LEU 109 HD13 0.06 0.00 -0.30 -0.04 0.93 0.65 2oppB1 LEU 109 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 2oppB1 ASP 110 H -0.09 0.63 0.13 -0.55 8.40 8.53 2oppB1 ASP 110 HA -0.08 0.17 0.84 -0.75 4.63 4.80 2oppB1 ASP 110 HB2 -0.06 0.04 0.01 -0.04 2.71 2.66 2oppB1 ASP 110 HB3 -0.09 0.08 0.24 -0.04 2.70 2.89 2oppB1 VAL 111 H -0.14 0.57 0.18 -0.55 8.24 8.29 2oppB1 VAL 111 HA -0.19 0.22 0.95 -0.75 4.13 4.35 2oppB1 VAL 111 HB -0.20 -0.01 0.09 -0.04 2.12 1.96 2oppB1 VAL 111 HG13 -0.11 0.01 -0.22 -0.04 0.97 0.61 2oppB1 VAL 111 HG23 -0.20 0.02 -0.29 -0.04 0.95 0.44 2oppB1 GLY 112 H -0.21 0.17 -0.15 -0.55 8.43 7.69 2oppB1 GLY 112 HA2 -0.59 0.06 0.38 -0.51 4.01 3.34 2oppB1 GLY 112 HA3 -0.22 0.03 0.32 -0.51 4.01 3.63 2oppB1 ASP 113 H -0.31 0.15 -0.40 -0.55 8.40 7.29 2oppB1 ASP 113 HA -0.73 0.06 0.39 -0.75 4.63 3.59 2oppB1 ASP 113 HB2 -0.20 0.05 -0.00 -0.04 2.71 2.52 2oppB1 ASP 113 HB3 -0.19 0.05 -0.01 -0.04 2.70 2.51 2oppB1 ALA 114 H -0.45 0.38 -0.31 -0.55 8.40 7.47 2oppB1 ALA 114 HA -0.15 0.08 0.31 -0.75 4.34 3.83 2oppB1 ALA 114 HB3 -0.51 0.02 0.03 -0.04 1.41 0.91 2oppB1 TYR 115 H -0.49 0.31 -0.59 -0.55 8.29 6.96 2oppB1 TYR 115 HA -0.29 0.05 0.52 -0.75 4.56 4.09 2oppB1 TYR 115 HB2 -0.16 0.09 -0.00 -0.04 3.06 2.95 2oppB1 TYR 115 HB3 0.03 0.02 -0.10 -0.04 2.98 2.89 2oppB1 TYR 115 HD2 -0.37 -0.01 -0.17 -0.04 7.15 6.55 2oppB1 TYR 115 HE2 -0.15 -0.08 -0.20 -0.04 6.85 6.38 2oppB1 PHE 116 H -0.04 0.39 -0.13 -0.55 8.34 8.01 2oppB1 PHE 116 HA 0.13 0.07 0.29 -0.75 4.62 4.35 2oppB1 PHE 116 HB2 0.06 0.10 0.10 -0.04 3.15 3.38 2oppB1 PHE 116 HB3 0.08 -0.01 0.19 -0.04 3.06 3.27 2oppB1 PHE 116 HD2 0.11 0.07 -0.08 -0.04 7.28 7.34 2oppB1 PHE 116 HE2 0.14 -0.08 0.01 -0.04 7.38 7.41 2oppB1 PHE 116 HZ 0.16 -0.06 -0.01 -0.04 7.32 7.37 2oppB1 SER 117 H 0.24 0.17 -0.79 -0.55 8.46 7.54 2oppB1 SER 117 HA 0.17 0.16 0.86 -0.75 4.49 4.92 2oppB1 SER 117 HB2 0.18 -0.06 0.00 -0.04 3.95 4.03 2oppB1 SER 117 HB3 0.18 -0.00 -0.05 -0.04 3.93 4.02 2oppB1 VAL 118 H 0.25 0.24 0.17 -0.55 8.24 8.36 2oppB1 VAL 118 HA 0.15 0.12 0.66 -0.75 4.13 4.31 2oppB1 VAL 118 HB 0.21 -0.04 0.21 -0.04 2.12 2.46 2oppB1 VAL 118 HG13 0.12 0.07 -0.03 -0.04 0.97 1.09 2oppB1 VAL 118 HG23 0.36 -0.00 0.05 -0.04 0.95 1.32 2oppB1 PRO 119 HA 0.10 0.18 0.54 -0.51 4.44 4.75 2oppB1 PRO 119 HB2 0.07 0.03 0.04 -0.04 2.28 2.37 2oppB1 PRO 119 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 2oppB1 PRO 119 HG2 0.07 -0.09 -0.08 -0.04 2.03 1.89 2oppB1 PRO 119 HG3 0.06 -0.04 0.04 -0.04 2.03 2.05 2oppB1 PRO 119 HD2 0.09 0.02 0.22 -0.04 3.68 3.97 2oppB1 PRO 119 HD3 0.09 0.26 0.26 -0.04 3.65 4.22 2oppB1 LEU 120 H 0.08 0.85 0.28 -0.55 8.37 9.03 2oppB1 LEU 120 HA 0.08 0.07 0.74 -0.75 4.35 4.49 2oppB1 LEU 120 HB2 0.05 0.01 -0.61 -0.04 1.64 1.05 2oppB1 LEU 120 HB3 0.06 0.10 -0.36 -0.04 1.64 1.40 2oppB1 LEU 120 HG 0.04 0.01 -0.31 -0.04 1.64 1.34 2oppB1 LEU 120 HD13 -0.24 -0.03 -0.10 -0.04 0.93 0.52 2oppB1 LEU 120 HD23 -0.05 0.04 -0.25 -0.04 0.89 0.59 2oppB1 ASP 121 H 0.08 0.19 0.07 -0.55 8.40 8.19 2oppB1 ASP 121 HA 0.07 0.03 0.27 -0.75 4.63 4.25 2oppB1 ASP 121 HB2 0.08 0.47 0.17 -0.04 2.71 3.39 2oppB1 ASP 121 HB3 0.13 -0.07 0.16 -0.04 2.70 2.88 2oppB1 GLU 122 H 0.06 0.16 0.19 -0.55 8.60 8.47 2oppB1 GLU 122 HA 0.04 0.16 0.42 -0.75 4.29 4.16 2oppB1 GLU 122 HB2 0.04 0.04 0.19 -0.04 2.09 2.32 2oppB1 GLU 122 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 2oppB1 GLU 122 HG2 0.03 0.07 0.11 -0.04 2.34 2.50 2oppB1 GLU 122 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2oppB1 ASP 123 H 0.08 0.05 -0.33 -0.55 8.40 7.65 2oppB1 ASP 123 HA 0.01 0.14 0.55 -0.75 4.63 4.57 2oppB1 ASP 123 HB2 0.10 0.02 0.01 -0.04 2.71 2.81 2oppB1 ASP 123 HB3 0.07 0.02 0.11 -0.04 2.70 2.86 2oppB1 PHE 124 H 0.19 0.61 -0.27 -0.55 8.34 8.30 2oppB1 PHE 124 HA 0.10 0.16 0.80 -0.75 4.62 4.93 2oppB1 PHE 124 HB2 0.08 -0.02 -0.00 -0.04 3.15 3.17 2oppB1 PHE 124 HB3 -0.05 0.08 -0.05 -0.04 3.06 3.00 2oppB1 PHE 124 HD2 -0.13 0.07 -0.23 -0.04 7.28 6.95 2oppB1 PHE 124 HE2 -0.38 -0.01 -0.26 -0.04 7.38 6.69 2oppB1 PHE 124 HZ 0.17 0.04 -0.14 -0.04 7.32 7.35 2oppB1 ARG 125 H 0.06 0.33 -0.13 -0.55 8.46 8.16 2oppB1 ARG 125 HA 0.03 0.03 0.25 -0.75 4.34 3.89 2oppB1 ARG 125 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.91 2oppB1 ARG 125 HB3 0.02 0.06 0.00 -0.04 1.80 1.84 2oppB1 ARG 125 HG2 0.06 -0.02 -0.04 -0.04 1.67 1.63 2oppB1 ARG 125 HG3 0.05 0.01 0.00 -0.04 1.67 1.69 2oppB1 ARG 125 HD2 0.02 -0.10 0.06 -0.04 3.22 3.16 2oppB1 ARG 125 HD3 0.04 0.14 0.18 -0.04 3.22 3.53 2oppB1 LYS 126 H -0.20 0.17 -0.34 -0.55 8.42 7.49 2oppB1 LYS 126 HA -0.06 0.04 0.27 -0.75 4.32 3.82 2oppB1 LYS 126 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 2oppB1 LYS 126 HB3 -0.12 -0.01 0.05 -0.04 1.79 1.67 2oppB1 LYS 126 HG2 -0.50 0.06 -0.10 -0.04 1.46 0.89 2oppB1 LYS 126 HG3 -1.06 0.02 -0.15 -0.04 1.46 0.23 2oppB1 LYS 126 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2oppB1 LYS 126 HD3 -0.12 -0.03 0.00 -0.04 1.68 1.49 2oppB1 LYS 126 HE2 -0.52 0.03 0.03 -0.04 2.99 2.49 2oppB1 LYS 126 HE3 -0.08 -0.05 0.02 -0.04 2.99 2.84 2oppB1 TYR 127 H -0.52 0.64 -0.29 -0.55 8.29 7.57 2oppB1 TYR 127 HA -0.44 0.05 0.57 -0.75 4.56 3.99 2oppB1 TYR 127 HB2 -1.07 0.12 0.05 -0.04 3.06 2.12 2oppB1 TYR 127 HB3 -0.57 -0.06 0.11 -0.04 2.98 2.43 2oppB1 TYR 127 HD2 -1.56 0.01 0.07 -0.04 7.15 5.63 2oppB1 TYR 127 HE2 -0.40 -0.06 0.05 -0.04 6.85 6.40 2oppB1 THR 128 H -0.01 0.64 -0.20 -0.55 8.28 8.16 2oppB1 THR 128 HA 0.31 0.08 0.55 -0.75 4.39 4.58 2oppB1 THR 128 HB 0.47 -0.04 0.13 -0.04 4.32 4.84 2oppB1 THR 128 HG23 -0.19 0.01 -0.07 -0.04 1.22 0.92 2oppB1 ALA 129 H 0.14 0.20 -0.60 -0.55 8.40 7.60 2oppB1 ALA 129 HA 0.13 0.26 0.62 -0.75 4.34 4.61 2oppB1 ALA 129 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.38 2oppB1 PHE 130 H -0.11 0.58 0.42 -0.55 8.34 8.67 2oppB1 PHE 130 HA 0.02 0.03 0.68 -0.75 4.62 4.60 2oppB1 PHE 130 HB2 -0.03 -0.02 0.09 -0.04 3.15 3.15 2oppB1 PHE 130 HB3 0.01 0.09 -0.14 -0.04 3.06 2.98 2oppB1 PHE 130 HD2 0.08 0.17 -0.22 -0.04 7.28 7.26 2oppB1 PHE 130 HE2 -0.18 -0.03 -0.24 -0.04 7.38 6.89 2oppB1 PHE 130 HZ -0.36 -0.04 -0.18 -0.04 7.32 6.70 2oppB1 THR 131 H 0.17 0.24 0.17 -0.55 8.28 8.31 2oppB1 THR 131 HA -0.09 0.31 1.04 -0.75 4.39 4.90 2oppB1 THR 131 HB 0.00 -0.08 -0.01 -0.04 4.32 4.20 2oppB1 THR 131 HG23 -0.05 -0.01 -0.39 -0.04 1.22 0.73 2oppB1 ILE 132 H -0.02 0.80 0.25 -0.55 8.25 8.73 2oppB1 ILE 132 HA 0.04 0.14 0.81 -0.75 4.18 4.42 2oppB1 ILE 132 HB 0.03 -0.12 0.20 -0.04 1.89 1.96 2oppB1 ILE 132 HG12 0.14 -0.00 -0.10 -0.04 1.49 1.49 2oppB1 ILE 132 HG13 0.20 0.06 -0.11 -0.04 1.21 1.33 2oppB1 ILE 132 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.82 2oppB1 ILE 132 HD13 0.14 -0.02 -0.19 -0.04 0.88 0.78 2oppB1 PRO 133 HA -0.05 0.14 0.49 -0.51 4.44 4.51 2oppB1 PRO 133 HB2 -0.06 0.00 0.05 -0.04 2.28 2.23 2oppB1 PRO 133 HB3 -0.05 0.10 0.03 -0.04 2.02 2.06 2oppB1 PRO 133 HG2 -0.06 -0.08 -0.07 -0.04 2.03 1.78 2oppB1 PRO 133 HG3 -0.05 0.10 0.05 -0.04 2.03 2.09 2oppB1 PRO 133 HD2 -0.04 0.00 0.17 -0.04 3.68 3.77 2oppB1 PRO 133 HD3 -0.04 0.32 0.23 -0.04 3.65 4.12 2oppB1 SER 134 H -0.05 0.23 0.14 -0.55 8.46 8.23 2oppB1 SER 134 HA -0.05 0.19 0.93 -0.75 4.49 4.80 2oppB1 SER 134 HB2 -0.05 -0.02 0.06 -0.04 3.95 3.90 2oppB1 SER 134 HB3 -0.05 0.08 -0.06 -0.04 3.93 3.85 2oppB1 ILE 135 H -0.05 0.13 0.11 -0.55 8.25 7.89 2oppB1 ILE 135 HA -0.06 0.10 0.48 -0.75 4.18 3.94 2oppB1 ILE 135 HB -0.04 0.01 0.11 -0.04 1.89 1.92 2oppB1 ILE 135 HG12 -0.04 -0.01 0.07 -0.04 1.49 1.46 2oppB1 ILE 135 HG13 -0.05 0.05 0.06 -0.04 1.21 1.23 2oppB1 ILE 135 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.82 2oppB1 ILE 135 HD13 -0.05 -0.02 0.05 -0.04 0.88 0.82 2oppB1 ASN 136 H -0.06 0.14 0.19 -0.55 8.53 8.26 2oppB1 ASN 136 HA -0.05 0.04 0.34 -0.75 4.76 4.34 2oppB1 ASN 136 HB2 -0.04 -0.06 -0.04 -0.04 2.88 2.70 2oppB1 ASN 136 HB3 -0.04 0.08 -0.16 -0.04 2.79 2.63 2oppB1 ASN 136 HD21 -0.03 0.00 0.02 -0.04 7.03 6.99 2oppB1 ASN 136 HD22 -0.03 -0.01 -0.00 -0.04 7.74 7.66 2oppB1 ASN 137 H -0.05 0.27 -0.53 -0.55 8.53 7.67 2oppB1 ASN 137 HA -0.05 0.06 0.24 -0.75 4.76 4.26 2oppB1 ASN 137 HB2 -0.04 0.18 -0.13 -0.04 2.88 2.84 2oppB1 ASN 137 HB3 -0.04 -0.00 0.16 -0.04 2.79 2.87 2oppB1 ASN 137 HD21 -0.06 -0.01 -0.06 -0.04 7.03 6.85 2oppB1 ASN 137 HD22 -0.05 0.02 -0.19 -0.04 7.74 7.48 2oppB1 GLU 138 H -0.04 0.39 -0.32 -0.55 8.60 8.09 2oppB1 GLU 138 HA -0.03 0.12 0.39 -0.75 4.29 4.01 2oppB1 GLU 138 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.03 2oppB1 GLU 138 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.93 2oppB1 GLU 138 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.26 2oppB1 GLU 138 HG3 -0.03 0.12 -0.11 -0.04 2.34 2.27 2oppB1 THR 139 H -0.04 0.17 -0.33 -0.55 8.28 7.53 2oppB1 THR 139 HA -0.04 0.20 0.69 -0.75 4.39 4.49 2oppB1 THR 139 HB -0.05 0.02 0.03 -0.04 4.32 4.27 2oppB1 THR 139 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.95 2oppB1 PRO 140 HA -0.05 0.06 0.37 -0.51 4.44 4.31 2oppB1 PRO 140 HB2 -0.07 0.09 0.03 -0.04 2.28 2.28 2oppB1 PRO 140 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 2oppB1 PRO 140 HG2 -0.05 0.03 0.07 -0.04 2.03 2.03 2oppB1 PRO 140 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 2oppB1 PRO 140 HD2 -0.06 0.08 0.13 -0.04 3.68 3.79 2oppB1 PRO 140 HD3 -0.05 0.16 0.20 -0.04 3.65 3.92 2oppB1 GLY 141 H -0.07 -0.03 -0.35 -0.55 8.43 7.44 2oppB1 GLY 141 HA2 -0.06 0.04 0.32 -0.51 4.01 3.79 2oppB1 GLY 141 HA3 -0.07 0.22 0.84 -0.51 4.01 4.49 2oppB1 ILE 142 H -0.07 0.39 0.19 -0.55 8.25 8.21 2oppB1 ILE 142 HA -0.20 0.08 0.71 -0.75 4.18 4.02 2oppB1 ILE 142 HB -0.04 -0.03 0.16 -0.04 1.89 1.93 2oppB1 ILE 142 HG12 -0.10 0.02 -0.02 -0.04 1.49 1.35 2oppB1 ILE 142 HG13 -0.09 -0.12 -0.13 -0.04 1.21 0.83 2oppB1 ILE 142 HG23 -0.39 0.02 -0.12 -0.04 0.93 0.40 2oppB1 ILE 142 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 2oppB1 ARG 143 H -0.33 0.15 0.24 -0.55 8.46 7.97 2oppB1 ARG 143 HA -0.28 0.30 1.10 -0.75 4.34 4.70 2oppB1 ARG 143 HB2 -0.22 0.01 0.12 -0.04 1.90 1.77 2oppB1 ARG 143 HB3 -0.18 0.08 -0.00 -0.04 1.80 1.66 2oppB1 ARG 143 HG2 -0.15 -0.04 -0.35 -0.04 1.67 1.08 2oppB1 ARG 143 HG3 -0.13 -0.01 -0.08 -0.04 1.67 1.42 2oppB1 ARG 143 HD2 -0.10 0.03 -0.16 -0.04 3.22 2.94 2oppB1 ARG 143 HD3 -0.08 -0.03 -0.16 -0.04 3.22 2.92 2oppB1 TYR 144 H -0.40 0.65 0.38 -0.55 8.29 8.37 2oppB1 TYR 144 HA -0.27 0.21 0.91 -0.75 4.56 4.66 2oppB1 TYR 144 HB2 -1.43 -0.03 -0.13 -0.04 3.06 1.44 2oppB1 TYR 144 HB3 -0.43 0.05 -0.08 -0.04 2.98 2.48 2oppB1 TYR 144 HD2 -0.37 0.01 -0.46 -0.04 7.15 6.28 2oppB1 TYR 144 HE2 -0.11 -0.03 -0.19 -0.04 6.85 6.48 2oppB1 GLN 145 H -0.01 0.47 0.25 -0.55 8.47 8.65 2oppB1 GLN 145 HA 0.14 0.23 0.45 -0.75 4.36 4.43 2oppB1 GLN 145 HB2 0.06 0.17 -0.11 -0.04 2.15 2.22 2oppB1 GLN 145 HB3 0.01 -0.03 -0.20 -0.04 2.02 1.76 2oppB1 GLN 145 HG2 -0.01 0.01 -0.11 -0.04 2.40 2.25 2oppB1 GLN 145 HG3 0.02 0.15 -0.38 -0.04 2.39 2.14 2oppB1 GLN 145 HE21 -0.02 -0.05 -0.08 -0.04 6.97 6.77 2oppB1 GLN 145 HE22 -0.00 0.04 -0.13 -0.04 7.69 7.56 2oppB1 TYR 146 H 0.30 0.16 0.07 -0.55 8.29 8.27 2oppB1 TYR 146 HA 0.07 0.15 0.83 -0.75 4.56 4.85 2oppB1 TYR 146 HB2 0.04 -0.07 0.11 -0.04 3.06 3.10 2oppB1 TYR 146 HB3 0.02 0.28 -0.01 -0.04 2.98 3.23 2oppB1 TYR 146 HD2 0.17 0.09 -0.07 -0.04 7.15 7.30 2oppB1 TYR 146 HE2 -0.02 -0.00 -0.10 -0.04 6.85 6.68 2oppB1 ASN 147 H 0.08 0.53 0.40 -0.55 8.53 8.99 2oppB1 ASN 147 HA 0.06 0.07 0.80 -0.75 4.76 4.94 2oppB1 ASN 147 HB2 0.01 0.25 0.09 -0.04 2.88 3.19 2oppB1 ASN 147 HB3 0.03 -0.09 0.04 -0.04 2.79 2.73 2oppB1 ASN 147 HD21 -0.01 -0.13 -0.48 -0.04 7.03 6.37 2oppB1 ASN 147 HD22 -0.03 0.34 -0.61 -0.04 7.74 7.40 2oppB1 VAL 148 H 0.17 0.07 0.21 -0.55 8.24 8.14 2oppB1 VAL 148 HA 0.12 0.12 0.86 -0.75 4.13 4.49 2oppB1 VAL 148 HB 0.21 0.14 -0.04 -0.04 2.12 2.38 2oppB1 VAL 148 HG13 0.08 0.03 -0.20 -0.04 0.97 0.83 2oppB1 VAL 148 HG23 0.13 0.02 -0.18 -0.04 0.95 0.89 2oppB1 LEU 149 H 0.17 0.59 0.12 -0.55 8.37 8.71 2oppB1 LEU 149 HA 0.08 -0.01 0.35 -0.75 4.35 4.02 2oppB1 LEU 149 HB2 0.09 0.06 0.16 -0.04 1.64 1.91 2oppB1 LEU 149 HB3 -0.13 -0.09 0.00 -0.04 1.64 1.38 2oppB1 LEU 149 HG 0.14 0.21 0.06 -0.04 1.64 2.01 2oppB1 LEU 149 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 2oppB1 LEU 149 HD23 0.19 -0.04 -0.11 -0.04 0.89 0.89 2oppB1 PRO 150 HA 0.05 0.16 0.78 -0.51 4.44 4.92 2oppB1 PRO 150 HB2 -0.55 0.08 -0.06 -0.04 2.28 1.71 2oppB1 PRO 150 HB3 -2.44 0.05 0.00 -0.04 2.02 -0.40 2oppB1 PRO 150 HG2 -0.55 -0.11 0.01 -0.04 2.03 1.34 2oppB1 PRO 150 HG3 -0.67 0.05 0.01 -0.04 2.03 1.37 2oppB1 PRO 150 HD2 -0.05 -0.05 0.16 -0.04 3.68 3.70 2oppB1 PRO 150 HD3 -0.24 0.35 0.18 -0.04 3.65 3.90 2oppB1 GLN 151 H 0.33 0.14 0.11 -0.55 8.47 8.51 2oppB1 GLN 151 HA 0.35 0.04 0.49 -0.75 4.36 4.49 2oppB1 GLN 151 HB2 0.23 0.01 0.10 -0.04 2.15 2.45 2oppB1 GLN 151 HB3 0.16 -0.02 0.06 -0.04 2.02 2.18 2oppB1 GLN 151 HG2 -0.01 0.18 0.02 -0.04 2.40 2.54 2oppB1 GLN 151 HG3 0.24 0.00 0.07 -0.04 2.39 2.66 2oppB1 GLN 151 HE21 0.16 -0.01 -0.03 -0.04 6.97 7.05 2oppB1 GLN 151 HE22 0.64 0.00 -0.01 -0.04 7.69 8.28 2oppB1 GLY 152 H 0.24 0.11 0.13 -0.55 8.43 8.36 2oppB1 GLY 152 HA2 0.27 -0.02 0.35 -0.51 4.01 4.10 2oppB1 GLY 152 HA3 0.41 0.24 0.76 -0.51 4.01 4.90 2oppB1 TRP 153 H 0.11 0.40 -0.20 -0.55 7.97 7.73 2oppB1 TRP 153 HA -0.25 0.10 0.70 -0.75 4.62 4.42 2oppB1 TRP 153 HB2 -1.10 0.08 -0.04 -0.04 3.23 2.13 2oppB1 TRP 153 HB3 -0.44 0.12 0.11 -0.04 3.23 2.99 2oppB1 TRP 153 HD1 -0.22 0.02 -0.03 -0.04 7.22 6.95 2oppB1 TRP 153 HE1 0.07 0.12 -0.10 -0.04 10.20 10.25 2oppB1 TRP 153 HE3 -0.31 0.08 -0.03 -0.04 7.59 7.29 2oppB1 TRP 153 HZ2 -0.77 0.06 -0.08 -0.04 7.44 6.61 2oppB1 TRP 153 HZ3 -0.21 0.07 -0.16 -0.04 7.13 6.80 2oppB1 TRP 153 HH2 -0.38 0.03 -0.07 -0.04 7.19 6.73 2oppB1 LYS 154 H -0.20 0.20 0.18 -0.55 8.42 8.05 2oppB1 LYS 154 HA -0.29 0.04 0.37 -0.75 4.32 3.69 2oppB1 LYS 154 HB2 -0.12 0.02 0.16 -0.04 1.87 1.89 2oppB1 LYS 154 HB3 -0.23 -0.02 0.23 -0.04 1.79 1.73 2oppB1 LYS 154 HG2 -0.09 0.03 -0.16 -0.04 1.46 1.20 2oppB1 LYS 154 HG3 -0.11 -0.06 -0.03 -0.04 1.46 1.22 2oppB1 LYS 154 HD2 -0.02 -0.08 0.05 -0.04 1.69 1.60 2oppB1 LYS 154 HD3 -0.03 0.19 0.14 -0.04 1.68 1.94 2oppB1 LYS 154 HE2 0.05 -0.17 -0.00 -0.04 2.99 2.83 2oppB1 LYS 154 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2oppB1 GLY 155 H -2.67 0.05 -0.30 -0.55 8.43 4.97 2oppB1 GLY 155 HA2 -1.26 0.10 0.42 -0.51 4.01 2.76 2oppB1 GLY 155 HA3 -2.38 0.04 0.23 -0.51 4.01 1.39 2oppB1 SER 156 H -0.70 0.35 -0.22 -0.55 8.46 7.35 2oppB1 SER 156 HA -0.35 0.02 0.35 -0.75 4.49 3.75 2oppB1 SER 156 HB2 -0.73 0.05 0.05 -0.04 3.95 3.27 2oppB1 SER 156 HB3 -1.74 -0.02 -0.09 -0.04 3.93 2.03 2oppB1 PRO 157 HA 0.14 0.10 0.36 -0.51 4.44 4.53 2oppB1 PRO 157 HB2 -0.14 0.06 -0.05 -0.04 2.28 2.11 2oppB1 PRO 157 HB3 0.01 0.08 0.01 -0.04 2.02 2.08 2oppB1 PRO 157 HG2 -0.16 -0.05 0.06 -0.04 2.03 1.84 2oppB1 PRO 157 HG3 0.06 0.06 -0.03 -0.04 2.03 2.08 2oppB1 PRO 157 HD2 -0.41 0.43 -0.07 -0.04 3.68 3.58 2oppB1 PRO 157 HD3 -0.37 0.24 0.03 -0.04 3.65 3.51 2oppB1 ALA 158 H -0.46 0.27 -0.27 -0.55 8.40 7.40 2oppB1 ALA 158 HA -0.26 0.04 0.41 -0.75 4.34 3.78 2oppB1 ALA 158 HB3 -1.01 0.03 0.11 -0.04 1.41 0.49 2oppB1 ILE 159 H -0.42 0.66 -0.08 -0.55 8.25 7.85 2oppB1 ILE 159 HA -0.14 0.04 0.55 -0.75 4.18 3.88 2oppB1 ILE 159 HB -0.14 0.10 0.11 -0.04 1.89 1.92 2oppB1 ILE 159 HG12 -0.10 -0.04 -0.01 -0.04 1.49 1.30 2oppB1 ILE 159 HG13 -0.47 0.03 0.02 -0.04 1.21 0.76 2oppB1 ILE 159 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.89 2oppB1 ILE 159 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 2oppB1 PHE 160 H 0.06 0.50 -0.23 -0.55 8.34 8.11 2oppB1 PHE 160 HA -0.00 0.06 0.61 -0.75 4.62 4.53 2oppB1 PHE 160 HB2 0.09 0.00 0.05 -0.04 3.15 3.25 2oppB1 PHE 160 HB3 0.18 0.09 0.03 -0.04 3.06 3.32 2oppB1 PHE 160 HD2 0.08 -0.00 -0.04 -0.04 7.28 7.27 2oppB1 PHE 160 HE2 0.00 0.03 -0.02 -0.04 7.38 7.35 2oppB1 PHE 160 HZ -0.02 0.03 -0.03 -0.04 7.32 7.26 2oppB1 GLN 161 H -0.02 0.28 -0.65 -0.55 8.47 7.53 2oppB1 GLN 161 HA 0.02 0.07 0.37 -0.75 4.36 4.06 2oppB1 GLN 161 HB2 -0.05 0.21 0.18 -0.04 2.15 2.45 2oppB1 GLN 161 HB3 -0.06 -0.03 0.10 -0.04 2.02 2.00 2oppB1 GLN 161 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.33 2oppB1 GLN 161 HG3 -0.03 -0.08 -0.19 -0.04 2.39 2.04 2oppB1 GLN 161 HE21 0.01 0.02 -0.03 -0.04 6.97 6.92 2oppB1 GLN 161 HE22 -0.02 -0.08 -0.01 -0.04 7.69 7.54 2oppB1 SER 162 H -0.09 0.25 -0.07 -0.55 8.46 8.00 2oppB1 SER 162 HA -0.08 0.05 0.43 -0.75 4.49 4.13 2oppB1 SER 162 HB2 -0.11 -0.06 0.15 -0.04 3.95 3.88 2oppB1 SER 162 HB3 -0.08 0.00 0.05 -0.04 3.93 3.86 2oppB1 SER 163 H -0.26 0.17 -0.15 -0.55 8.46 7.67 2oppB1 SER 163 HA -0.29 -0.02 0.33 -0.75 4.49 3.75 2oppB1 SER 163 HB2 -1.24 0.17 -0.00 -0.04 3.95 2.84 2oppB1 SER 163 HB3 -0.49 0.01 0.09 -0.04 3.93 3.50 2oppB1 MET 164 H -0.30 0.25 -0.68 -0.55 8.47 7.20 2oppB1 MET 164 HA -0.17 0.07 0.58 -0.75 4.52 4.25 2oppB1 MET 164 HB2 0.29 0.09 0.03 -0.04 2.15 2.52 2oppB1 MET 164 HB3 0.02 0.07 0.11 -0.04 2.03 2.18 2oppB1 MET 164 HG2 0.09 -0.02 -0.08 -0.04 2.63 2.58 2oppB1 MET 164 HG3 0.00 -0.03 -0.15 -0.04 2.56 2.34 2oppB1 MET 164 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.97 2oppB1 THR 165 H -0.14 0.60 0.04 -0.55 8.28 8.23 2oppB1 THR 165 HA -0.07 0.07 0.54 -0.75 4.39 4.18 2oppB1 THR 165 HB -0.08 -0.01 0.17 -0.04 4.32 4.37 2oppB1 THR 165 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.09 2oppB1 LYS 166 H -0.17 0.53 0.07 -0.55 8.42 8.30 2oppB1 LYS 166 HA -0.11 -0.02 0.35 -0.75 4.32 3.78 2oppB1 LYS 166 HB2 -0.13 -0.01 0.08 -0.04 1.87 1.76 2oppB1 LYS 166 HB3 -0.27 0.10 0.08 -0.04 1.79 1.65 2oppB1 LYS 166 HG2 -0.11 0.03 -0.14 -0.04 1.46 1.20 2oppB1 LYS 166 HG3 -0.04 -0.06 0.01 -0.04 1.46 1.34 2oppB1 LYS 166 HD2 -0.10 0.08 -0.03 -0.04 1.69 1.59 2oppB1 LYS 166 HD3 0.08 -0.03 -0.03 -0.04 1.68 1.66 2oppB1 LYS 166 HE2 -0.09 0.00 -0.04 -0.04 2.99 2.82 2oppB1 LYS 166 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2oppB1 ILE 167 H -0.46 0.33 -0.39 -0.55 8.25 7.18 2oppB1 ILE 167 HA -1.73 -0.00 0.35 -0.75 4.18 2.04 2oppB1 ILE 167 HB -0.38 0.09 0.09 -0.04 1.89 1.65 2oppB1 ILE 167 HG12 -1.79 -0.10 0.06 -0.04 1.49 -0.39 2oppB1 ILE 167 HG13 -0.65 0.35 0.22 -0.04 1.21 1.10 2oppB1 ILE 167 HG23 -0.51 -0.02 -0.00 -0.04 0.93 0.36 2oppB1 ILE 167 HD13 -0.19 -0.04 0.03 -0.04 0.88 0.64 2oppB1 LEU 168 H -0.19 0.34 -0.28 -0.55 8.37 7.69 2oppB1 LEU 168 HA -0.02 0.04 0.58 -0.75 4.35 4.19 2oppB1 LEU 168 HB2 -0.05 0.04 0.13 -0.04 1.64 1.72 2oppB1 LEU 168 HB3 -0.02 -0.12 0.05 -0.04 1.64 1.51 2oppB1 LEU 168 HG -0.08 0.34 0.13 -0.04 1.64 1.98 2oppB1 LEU 168 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.76 2oppB1 LEU 168 HD23 -0.08 -0.03 -0.08 -0.04 0.89 0.67 2oppB1 GLU 169 H -0.09 0.75 -0.12 -0.55 8.60 8.59 2oppB1 GLU 169 HA 0.00 -0.08 0.34 -0.75 4.29 3.80 2oppB1 GLU 169 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 2oppB1 GLU 169 HB3 0.00 0.17 0.14 -0.04 1.99 2.26 2oppB1 GLU 169 HG2 0.03 -0.06 -0.20 -0.04 2.34 2.07 2oppB1 GLU 169 HG3 0.01 -0.07 0.02 -0.04 2.34 2.25 2oppB1 PRO 170 HA 0.08 -0.02 0.45 -0.51 4.44 4.45 2oppB1 PRO 170 HB2 0.31 -0.02 0.15 -0.04 2.28 2.68 2oppB1 PRO 170 HB3 0.25 -0.03 0.06 -0.04 2.02 2.25 2oppB1 PRO 170 HG2 0.52 0.09 0.06 -0.04 2.03 2.66 2oppB1 PRO 170 HG3 0.23 -0.05 0.04 -0.04 2.03 2.21 2oppB1 PRO 170 HD2 0.10 0.38 -0.30 -0.04 3.68 3.83 2oppB1 PRO 170 HD3 0.05 0.21 0.07 -0.04 3.65 3.93 2oppB1 PHE 171 H 0.01 0.27 0.02 -0.55 8.34 8.09 2oppB1 PHE 171 HA -0.15 -0.04 0.33 -0.75 4.62 4.01 2oppB1 PHE 171 HB2 -0.48 0.05 0.15 -0.04 3.15 2.84 2oppB1 PHE 171 HB3 -0.14 0.09 0.01 -0.04 3.06 2.99 2oppB1 PHE 171 HD2 -0.24 0.04 -0.08 -0.04 7.28 6.96 2oppB1 PHE 171 HE2 -0.02 0.13 -0.40 -0.04 7.38 7.05 2oppB1 PHE 171 HZ -0.02 0.15 -0.12 -0.04 7.32 7.29 2oppB1 ARG 172 H 0.10 0.63 -0.49 -0.55 8.46 8.15 2oppB1 ARG 172 HA 0.10 0.01 0.28 -0.75 4.34 3.98 2oppB1 ARG 172 HB2 0.05 0.15 -0.07 -0.04 1.90 1.98 2oppB1 ARG 172 HB3 0.03 0.14 0.17 -0.04 1.80 2.11 2oppB1 ARG 172 HG2 0.02 -0.07 -0.03 -0.04 1.67 1.55 2oppB1 ARG 172 HG3 0.03 -0.03 -0.11 -0.04 1.67 1.52 2oppB1 ARG 172 HD2 0.04 -0.04 0.02 -0.04 3.22 3.19 2oppB1 ARG 172 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 2oppB1 LYS 173 H 0.02 0.50 0.12 -0.55 8.42 8.50 2oppB1 LYS 173 HA 0.00 -0.01 0.43 -0.75 4.32 3.99 2oppB1 LYS 173 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 2oppB1 LYS 173 HB3 0.00 -0.09 0.07 -0.04 1.79 1.72 2oppB1 LYS 173 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 2oppB1 LYS 173 HG3 0.02 0.34 0.17 -0.04 1.46 1.95 2oppB1 LYS 173 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2oppB1 LYS 173 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 2oppB1 LYS 173 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 2oppB1 LYS 173 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2oppB1 GLN 174 H -0.04 0.78 -0.08 -0.55 8.47 8.59 2oppB1 GLN 174 HA -0.06 -0.04 0.48 -0.75 4.36 3.99 2oppB1 GLN 174 HB2 -0.06 -0.06 0.00 -0.04 2.15 1.99 2oppB1 GLN 174 HB3 -0.20 0.06 -0.03 -0.04 2.02 1.81 2oppB1 GLN 174 HG2 -0.12 -0.05 -0.05 -0.04 2.40 2.14 2oppB1 GLN 174 HG3 -0.21 0.01 -0.19 -0.04 2.39 1.96 2oppB1 GLN 174 HE21 -0.05 -0.06 0.07 -0.04 6.97 6.89 2oppB1 GLN 174 HE22 -0.10 -0.01 0.05 -0.04 7.69 7.60 2oppB1 ASN 175 H -0.13 0.76 -0.25 -0.55 8.53 8.37 2oppB1 ASN 175 HA -0.12 0.07 0.91 -0.75 4.76 4.87 2oppB1 ASN 175 HB2 -0.22 0.20 0.17 -0.04 2.88 2.99 2oppB1 ASN 175 HB3 -0.09 -0.16 0.15 -0.04 2.79 2.64 2oppB1 ASN 175 HD21 -0.68 -0.05 -0.12 -0.04 7.03 6.13 2oppB1 ASN 175 HD22 -0.65 0.07 -0.16 -0.04 7.74 6.96 2oppB1 PRO 176 HA 0.01 0.20 0.46 -0.51 4.44 4.59 2oppB1 PRO 176 HB2 -0.01 -0.09 0.01 -0.04 2.28 2.15 2oppB1 PRO 176 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.07 2oppB1 PRO 176 HG2 -0.02 -0.09 0.11 -0.04 2.03 1.99 2oppB1 PRO 176 HG3 -0.01 0.09 0.19 -0.04 2.03 2.26 2oppB1 PRO 176 HD2 -0.04 -0.04 -0.02 -0.04 3.68 3.54 2oppB1 PRO 176 HD3 -0.05 0.14 -0.87 -0.04 3.65 2.84 2oppB1 ASP 177 H -0.01 0.03 -0.74 -0.55 8.40 7.13 2oppB1 ASP 177 HA 0.01 0.07 0.50 -0.75 4.63 4.45 2oppB1 ASP 177 HB2 0.01 -0.11 0.14 -0.04 2.71 2.71 2oppB1 ASP 177 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.67 2oppB1 ILE 178 H 0.05 0.49 -0.32 -0.55 8.25 7.92 2oppB1 ILE 178 HA 0.07 0.26 1.11 -0.75 4.18 4.86 2oppB1 ILE 178 HB 0.18 0.05 0.00 -0.04 1.89 2.08 2oppB1 ILE 178 HG12 0.07 -0.04 -0.12 -0.04 1.49 1.36 2oppB1 ILE 178 HG13 0.26 0.01 -0.04 -0.04 1.21 1.41 2oppB1 ILE 178 HG23 0.13 -0.02 -0.18 -0.04 0.93 0.82 2oppB1 ILE 178 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 2oppB1 VAL 179 H 0.06 0.54 0.26 -0.55 8.24 8.55 2oppB1 VAL 179 HA 0.04 0.18 0.86 -0.75 4.13 4.46 2oppB1 VAL 179 HB 0.03 -0.08 0.21 -0.04 2.12 2.24 2oppB1 VAL 179 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.79 2oppB1 VAL 179 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 2oppB1 ILE 180 H 0.07 0.25 0.07 -0.55 8.25 8.09 2oppB1 ILE 180 HA 0.09 0.34 0.97 -0.75 4.18 4.83 2oppB1 ILE 180 HB 0.05 -0.01 0.13 -0.04 1.89 2.01 2oppB1 ILE 180 HG12 0.07 -0.00 -0.23 -0.04 1.49 1.28 2oppB1 ILE 180 HG13 -0.03 0.02 -0.10 -0.04 1.21 1.05 2oppB1 ILE 180 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 2oppB1 ILE 180 HD13 -0.05 0.01 -0.16 -0.04 0.88 0.64 2oppB1 TYR 181 H 0.25 0.84 0.38 -0.55 8.29 9.21 2oppB1 TYR 181 HA 0.10 0.16 0.98 -0.75 4.56 5.05 2oppB1 TYR 181 HB2 0.08 -0.03 -0.07 -0.04 3.06 3.00 2oppB1 TYR 181 HB3 0.16 -0.04 0.09 -0.04 2.98 3.15 2oppB1 TYR 181 HD2 0.01 -0.07 -0.03 -0.04 7.15 7.01 2oppB1 TYR 181 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 2oppB1 GLN 182 H -0.09 0.20 0.17 -0.55 8.47 8.20 2oppB1 GLN 182 HA -0.05 0.27 1.20 -0.75 4.36 5.02 2oppB1 GLN 182 HB2 -0.02 -0.01 -0.06 -0.04 2.15 2.01 2oppB1 GLN 182 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 2oppB1 GLN 182 HG2 -0.05 -0.10 -0.34 -0.04 2.40 1.88 2oppB1 GLN 182 HG3 -0.02 0.10 -0.14 -0.04 2.39 2.29 2oppB1 GLN 182 HE21 -0.02 -0.02 -0.15 -0.04 6.97 6.74 2oppB1 GLN 182 HE22 -0.06 0.01 -0.25 -0.04 7.69 7.35 2oppB1 TYR 183 H 0.09 0.86 0.16 -0.55 8.29 8.84 2oppB1 TYR 183 HA -0.10 0.10 0.58 -0.75 4.56 4.38 2oppB1 TYR 183 HB2 -0.29 0.14 -0.20 -0.04 3.06 2.67 2oppB1 TYR 183 HB3 0.21 -0.07 -0.02 -0.04 2.98 3.06 2oppB1 TYR 183 HD2 0.15 0.01 -0.12 -0.04 7.15 7.15 2oppB1 TYR 183 HE2 -0.04 0.11 -0.05 -0.04 6.85 6.83 2oppB1 MET 184 H -0.28 0.20 0.04 -0.55 8.47 7.88 2oppB1 MET 184 HA -0.06 0.08 0.28 -0.75 4.52 4.06 2oppB1 MET 184 HB2 0.32 0.11 -0.04 -0.04 2.15 2.49 2oppB1 MET 184 HB3 0.17 -0.04 0.11 -0.04 2.03 2.22 2oppB1 MET 184 HG2 -0.99 0.00 -0.17 -0.04 2.63 1.43 2oppB1 MET 184 HG3 0.08 -0.01 -0.10 -0.04 2.56 2.48 2oppB1 MET 184 HE3 0.09 -0.01 -0.08 -0.04 2.10 2.06 2oppB1 ASP 185 H 0.21 0.12 0.16 -0.55 8.40 8.34 2oppB1 ASP 185 HA -0.05 0.20 0.58 -0.75 4.63 4.60 2oppB1 ASP 185 HB2 0.08 0.03 0.06 -0.04 2.71 2.84 2oppB1 ASP 185 HB3 -0.05 -0.14 0.21 -0.04 2.70 2.68 2oppB1 ASP 186 H 0.18 0.65 -0.23 -0.55 8.40 8.45 2oppB1 ASP 186 HA -0.04 0.35 1.32 -0.75 4.63 5.50 2oppB1 ASP 186 HB2 0.37 0.07 0.03 -0.04 2.71 3.14 2oppB1 ASP 186 HB3 -0.18 0.03 -0.06 -0.04 2.70 2.44 2oppB1 LEU 187 H -0.15 0.59 0.33 -0.55 8.37 8.59 2oppB1 LEU 187 HA -0.00 0.25 0.94 -0.75 4.35 4.77 2oppB1 LEU 187 HB2 -0.09 -0.05 -0.08 -0.04 1.64 1.38 2oppB1 LEU 187 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.47 2oppB1 LEU 187 HG -0.02 0.03 -0.19 -0.04 1.64 1.42 2oppB1 LEU 187 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.70 2oppB1 LEU 187 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.63 2oppB1 TYR 188 H 0.24 1.20 0.39 -0.55 8.29 9.57 2oppB1 TYR 188 HA 0.07 0.15 0.94 -0.75 4.56 4.97 2oppB1 TYR 188 HB2 0.24 -0.00 0.14 -0.04 3.06 3.40 2oppB1 TYR 188 HB3 0.12 -0.01 -0.06 -0.04 2.98 2.99 2oppB1 TYR 188 HD2 0.04 0.08 -0.19 -0.04 7.15 7.04 2oppB1 TYR 188 HE2 0.14 0.00 -0.15 -0.04 6.85 6.80 2oppB1 VAL 189 H 0.08 0.53 0.25 -0.55 8.24 8.55 2oppB1 VAL 189 HA 0.08 0.25 0.93 -0.75 4.13 4.63 2oppB1 VAL 189 HB 0.06 -0.08 0.21 -0.04 2.12 2.27 2oppB1 VAL 189 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 2oppB1 VAL 189 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 2oppB1 GLY 190 H 0.09 0.59 0.30 -0.55 8.43 8.86 2oppB1 GLY 190 HA2 0.08 0.42 1.19 -0.51 4.01 5.19 2oppB1 GLY 190 HA3 0.03 0.02 0.42 -0.51 4.01 3.97 2oppB1 SER 191 H 0.04 0.53 0.33 -0.55 8.46 8.81 2oppB1 SER 191 HA 0.05 0.20 0.73 -0.75 4.49 4.71 2oppB1 SER 191 HB2 0.11 -0.01 0.08 -0.04 3.95 4.09 2oppB1 SER 191 HB3 0.16 0.13 -0.34 -0.04 3.93 3.84 2oppB1 ASP 192 H 0.01 0.29 0.22 -0.55 8.40 8.37 2oppB1 ASP 192 HA -0.04 0.01 0.72 -0.75 4.63 4.56 2oppB1 ASP 192 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 2oppB1 ASP 192 HB3 -0.03 0.03 0.21 -0.04 2.70 2.86 2oppB1 LEU 193 H 0.05 0.00 -0.41 -0.55 8.37 7.46 2oppB1 LEU 193 HA 0.01 0.04 0.36 -0.75 4.35 4.01 2oppB1 LEU 193 HB2 0.05 0.05 0.02 -0.04 1.64 1.72 2oppB1 LEU 193 HB3 0.12 0.03 -0.16 -0.04 1.64 1.58 2oppB1 LEU 193 HG 0.05 -0.03 -0.06 -0.04 1.64 1.56 2oppB1 LEU 193 HD13 0.01 -0.01 0.07 -0.04 0.93 0.97 2oppB1 LEU 193 HD23 0.04 0.03 -0.18 -0.04 0.89 0.74 2oppB1 GLU 194 H 0.01 0.06 0.15 -0.55 8.60 8.28 2oppB1 GLU 194 HA -0.02 0.21 0.52 -0.75 4.29 4.25 2oppB1 GLU 194 HB2 -0.01 0.08 0.18 -0.04 2.09 2.30 2oppB1 GLU 194 HB3 0.00 -0.17 0.12 -0.04 1.99 1.91 2oppB1 GLU 194 HG2 -0.02 0.03 0.06 -0.04 2.34 2.38 2oppB1 GLU 194 HG3 -0.02 -0.11 0.08 -0.04 2.34 2.25 2oppB1 ILE 195 H -0.04 0.24 0.16 -0.55 8.25 8.06 2oppB1 ILE 195 HA 0.02 0.10 0.26 -0.75 4.18 3.81 2oppB1 ILE 195 HB -0.06 0.08 0.13 -0.04 1.89 2.01 2oppB1 ILE 195 HG12 -0.03 -0.01 -0.04 -0.04 1.49 1.37 2oppB1 ILE 195 HG13 -0.02 0.02 0.07 -0.04 1.21 1.23 2oppB1 ILE 195 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.77 2oppB1 ILE 195 HD13 -0.05 0.02 -0.00 -0.04 0.88 0.80 2oppB1 GLY 196 H 0.00 -0.00 -0.52 -0.55 8.43 7.36 2oppB1 GLY 196 HA2 0.01 0.09 0.38 -0.51 4.01 3.99 2oppB1 GLY 196 HA3 0.01 0.01 0.28 -0.51 4.01 3.79 2oppB1 GLN 197 H 0.03 0.13 -0.02 -0.55 8.47 8.06 2oppB1 GLN 197 HA 0.03 0.08 0.46 -0.75 4.36 4.17 2oppB1 GLN 197 HB2 0.03 -0.00 0.06 -0.04 2.15 2.20 2oppB1 GLN 197 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2oppB1 GLN 197 HG2 0.01 -0.07 0.02 -0.04 2.40 2.32 2oppB1 GLN 197 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 2oppB1 GLN 197 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 2oppB1 GLN 197 HE22 0.01 -0.04 -0.07 -0.04 7.69 7.56 2oppB1 HIS 198 H 0.13 0.46 -0.46 -0.55 8.41 7.99 2oppB1 HIS 198 HA 0.03 0.02 0.22 -0.75 4.63 4.15 2oppB1 HIS 198 HB2 0.00 0.05 -0.30 -0.04 3.26 2.98 2oppB1 HIS 198 HB3 -0.00 0.09 0.03 -0.04 3.20 3.28 2oppB1 HIS 198 HD2 -0.02 -0.01 -0.16 -0.04 6.97 6.74 2oppB1 HIS 198 HE1 0.02 0.12 -0.21 -0.04 7.75 7.63 2oppB1 ARG 199 H 0.09 0.39 -0.11 -0.55 8.46 8.27 2oppB1 ARG 199 HA -0.06 0.06 0.35 -0.75 4.34 3.94 2oppB1 ARG 199 HB2 0.02 0.08 0.05 -0.04 1.90 2.01 2oppB1 ARG 199 HB3 0.00 -0.00 0.07 -0.04 1.80 1.82 2oppB1 ARG 199 HG2 -0.06 0.01 0.05 -0.04 1.67 1.64 2oppB1 ARG 199 HG3 0.05 -0.03 0.03 -0.04 1.67 1.68 2oppB1 ARG 199 HD2 0.08 0.12 0.17 -0.04 3.22 3.55 2oppB1 ARG 199 HD3 0.00 0.01 0.10 -0.04 3.22 3.29 2oppB1 THR 200 H 0.02 0.21 -0.53 -0.55 8.28 7.43 2oppB1 THR 200 HA 0.05 0.05 0.50 -0.75 4.39 4.23 2oppB1 THR 200 HB 0.02 0.17 0.14 -0.04 4.32 4.61 2oppB1 THR 200 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 2oppB1 LYS 201 H -0.00 0.52 -0.07 -0.55 8.42 8.31 2oppB1 LYS 201 HA 0.08 0.02 0.41 -0.75 4.32 4.07 2oppB1 LYS 201 HB2 -0.01 0.13 0.12 -0.04 1.87 2.06 2oppB1 LYS 201 HB3 0.08 0.02 -0.09 -0.04 1.79 1.76 2oppB1 LYS 201 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.38 2oppB1 LYS 201 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.38 2oppB1 LYS 201 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 2oppB1 LYS 201 HD3 0.06 -0.04 0.05 -0.04 1.68 1.71 2oppB1 LYS 201 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.84 2oppB1 LYS 201 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.86 2oppB1 ILE 202 H -0.03 0.25 -0.45 -0.55 8.25 7.46 2oppB1 ILE 202 HA 0.00 0.10 0.41 -0.75 4.18 3.94 2oppB1 ILE 202 HB 0.11 0.14 0.12 -0.04 1.89 2.21 2oppB1 ILE 202 HG12 -0.33 0.20 -0.08 -0.04 1.49 1.24 2oppB1 ILE 202 HG13 -0.07 -0.04 -0.07 -0.04 1.21 0.99 2oppB1 ILE 202 HG23 0.27 -0.00 -0.13 -0.04 0.93 1.03 2oppB1 ILE 202 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.64 2oppB1 GLU 203 H 0.09 0.43 -0.13 -0.55 8.60 8.44 2oppB1 GLU 203 HA 0.08 0.03 0.44 -0.75 4.29 4.09 2oppB1 GLU 203 HB2 0.08 0.22 0.22 -0.04 2.09 2.57 2oppB1 GLU 203 HB3 0.08 -0.05 0.01 -0.04 1.99 1.99 2oppB1 GLU 203 HG2 0.17 0.06 0.11 -0.04 2.34 2.63 2oppB1 GLU 203 HG3 0.10 -0.03 0.07 -0.04 2.34 2.44 2oppB1 GLU 204 H 0.12 0.36 -0.33 -0.55 8.60 8.21 2oppB1 GLU 204 HA 0.15 0.01 0.40 -0.75 4.29 4.10 2oppB1 GLU 204 HB2 0.18 0.12 0.04 -0.04 2.09 2.39 2oppB1 GLU 204 HB3 0.14 -0.02 0.09 -0.04 1.99 2.16 2oppB1 GLU 204 HG2 0.07 -0.04 0.00 -0.04 2.34 2.33 2oppB1 GLU 204 HG3 0.08 0.01 0.00 -0.04 2.34 2.39 2oppB1 LEU 205 H 0.12 0.34 -0.86 -0.55 8.37 7.42 2oppB1 LEU 205 HA -0.13 0.13 0.76 -0.75 4.35 4.36 2oppB1 LEU 205 HB2 -0.59 0.04 0.00 -0.04 1.64 1.06 2oppB1 LEU 205 HB3 -0.17 0.18 0.14 -0.04 1.64 1.76 2oppB1 LEU 205 HG -0.32 -0.01 -0.24 -0.04 1.64 1.03 2oppB1 LEU 205 HD13 -1.45 -0.01 -0.03 -0.04 0.93 -0.60 2oppB1 LEU 205 HD23 -0.31 -0.01 -0.11 -0.04 0.89 0.41 2oppB1 ARG 206 H 0.01 0.48 0.15 -0.55 8.46 8.55 2oppB1 ARG 206 HA -0.05 0.08 0.36 -0.75 4.34 3.98 2oppB1 ARG 206 HB2 -0.00 -0.05 0.25 -0.04 1.90 2.05 2oppB1 ARG 206 HB3 -0.07 0.08 0.01 -0.04 1.80 1.78 2oppB1 ARG 206 HG2 -0.10 -0.03 -0.00 -0.04 1.67 1.50 2oppB1 ARG 206 HG3 -0.02 -0.05 -0.12 -0.04 1.67 1.44 2oppB1 ARG 206 HD2 -0.27 0.41 0.09 -0.04 3.22 3.41 2oppB1 ARG 206 HD3 -0.55 -0.09 -0.02 -0.04 3.22 2.52 2oppB1 GLN 207 H 0.06 0.59 0.07 -0.55 8.47 8.64 2oppB1 GLN 207 HA 0.04 0.04 0.38 -0.75 4.36 4.06 2oppB1 GLN 207 HB2 0.09 0.13 0.08 -0.04 2.15 2.41 2oppB1 GLN 207 HB3 0.06 -0.03 -0.01 -0.04 2.02 2.00 2oppB1 GLN 207 HG2 0.04 -0.04 0.01 -0.04 2.40 2.37 2oppB1 GLN 207 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 2oppB1 GLN 207 HE21 0.05 -0.05 0.06 -0.04 6.97 6.99 2oppB1 GLN 207 HE22 0.05 -0.05 -0.01 -0.04 7.69 7.64 2oppB1 HIS 208 H 0.22 0.18 -0.89 -0.55 8.41 7.38 2oppB1 HIS 208 HA 0.15 0.02 0.52 -0.75 4.63 4.57 2oppB1 HIS 208 HB2 0.26 0.09 0.09 -0.04 3.26 3.67 2oppB1 HIS 208 HB3 0.20 0.13 0.08 -0.04 3.20 3.57 2oppB1 HIS 208 HD2 0.22 -0.04 0.05 -0.04 6.97 7.15 2oppB1 HIS 208 HE1 0.34 0.39 0.19 -0.04 7.75 8.62 2oppB1 LEU 209 H 0.12 0.55 -0.42 -0.55 8.37 8.08 2oppB1 LEU 209 HA 0.20 0.09 0.68 -0.75 4.35 4.57 2oppB1 LEU 209 HB2 0.03 0.25 0.19 -0.04 1.64 2.07 2oppB1 LEU 209 HB3 0.04 -0.10 0.00 -0.04 1.64 1.53 2oppB1 LEU 209 HG 0.00 0.45 -0.01 -0.04 1.64 2.03 2oppB1 LEU 209 HD13 -0.07 -0.05 -0.09 -0.04 0.93 0.68 2oppB1 LEU 209 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.75 2oppB1 LEU 210 H 0.06 0.29 0.02 -0.55 8.37 8.20 2oppB1 LEU 210 HA 0.04 0.06 0.51 -0.75 4.35 4.20 2oppB1 LEU 210 HB2 0.02 0.13 0.21 -0.04 1.64 1.95 2oppB1 LEU 210 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 2oppB1 LEU 210 HG 0.00 -0.08 -0.01 -0.04 1.64 1.52 2oppB1 LEU 210 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 2oppB1 LEU 210 HD23 -0.00 0.05 -0.11 -0.04 0.89 0.79 2oppB1 ARG 211 H 0.02 0.34 -0.29 -0.55 8.46 7.97 2oppB1 ARG 211 HA -0.15 -0.05 0.28 -0.75 4.34 3.67 2oppB1 ARG 211 HB2 -0.15 0.02 0.12 -0.04 1.90 1.84 2oppB1 ARG 211 HB3 -0.11 0.22 -0.10 -0.04 1.80 1.77 2oppB1 ARG 211 HG2 -0.50 -0.03 0.01 -0.04 1.67 1.11 2oppB1 ARG 211 HG3 -0.92 0.01 -0.12 -0.04 1.67 0.60 2oppB1 ARG 211 HD2 -0.33 -0.06 0.01 -0.04 3.22 2.80 2oppB1 ARG 211 HD3 -0.27 0.02 0.08 -0.04 3.22 3.02 2oppB1 TRP 212 H 0.28 0.23 -0.84 -0.55 7.97 7.09 2oppB1 TRP 212 HA -0.01 0.10 0.64 -0.75 4.62 4.59 2oppB1 TRP 212 HB2 -0.00 0.09 0.05 -0.04 3.23 3.33 2oppB1 TRP 212 HB3 0.03 -0.03 0.07 -0.04 3.23 3.25 2oppB1 TRP 212 HD1 -0.00 -0.02 0.02 -0.04 7.22 7.18 2oppB1 TRP 212 HE1 -0.01 -0.07 -0.03 -0.04 10.20 10.05 2oppB1 TRP 212 HE3 -0.17 0.20 0.03 -0.04 7.59 7.61 2oppB1 TRP 212 HZ2 0.01 -0.07 -0.05 -0.04 7.44 7.28 2oppB1 TRP 212 HZ3 -0.34 -0.00 0.09 -0.04 7.13 6.83 2oppB1 TRP 212 HH2 0.05 -0.07 0.02 -0.04 7.19 7.15 2oppB1 GLU 224 HA -0.06 -0.06 0.14 -0.75 4.29 3.56 2oppB1 GLU 224 HB2 -0.02 -0.07 0.21 -0.04 2.09 2.17 2oppB1 GLU 224 HB3 -0.04 0.04 -0.09 -0.04 1.99 1.85 2oppB1 GLU 224 HG2 -0.05 -0.05 -0.24 -0.04 2.34 1.96 2oppB1 GLU 224 HG3 -0.01 -0.02 0.88 -0.04 2.34 3.15 2oppB1 PRO 225 HA -0.13 0.33 0.50 -0.51 4.44 4.62 2oppB1 PRO 225 HB2 -0.13 -0.03 -0.02 -0.04 2.28 2.07 2oppB1 PRO 225 HB3 -0.13 -0.06 -0.07 -0.04 2.02 1.71 2oppB1 PRO 225 HG2 -0.08 0.02 -0.05 -0.04 2.03 1.88 2oppB1 PRO 225 HG3 -0.12 -0.01 0.03 -0.04 2.03 1.89 2oppB1 PRO 225 HD2 -0.06 0.11 -0.07 -0.04 3.68 3.62 2oppB1 PRO 225 HD3 -0.10 0.03 0.09 -0.04 3.65 3.63 2oppB1 PRO 226 HA -0.38 0.16 0.80 -0.51 4.44 4.50 2oppB1 PRO 226 HB2 -0.10 0.07 0.11 -0.04 2.28 2.33 2oppB1 PRO 226 HB3 -0.12 0.04 0.06 -0.04 2.02 1.96 2oppB1 PRO 226 HG2 -0.08 0.01 -0.04 -0.04 2.03 1.89 2oppB1 PRO 226 HG3 -0.07 -0.02 0.00 -0.04 2.03 1.90 2oppB1 PRO 226 HD2 -0.11 0.09 0.22 -0.04 3.68 3.84 2oppB1 PRO 226 HD3 -0.10 0.12 -0.12 -0.04 3.65 3.51 2oppB1 PHE 227 H -0.30 0.07 0.16 -0.55 8.34 7.71 2oppB1 PHE 227 HA 0.01 0.13 0.56 -0.75 4.62 4.55 2oppB1 PHE 227 HB2 0.00 -0.07 -0.07 -0.04 3.15 2.98 2oppB1 PHE 227 HB3 0.07 0.25 0.03 -0.04 3.06 3.36 2oppB1 PHE 227 HD2 0.02 0.02 -0.01 -0.04 7.28 7.28 2oppB1 PHE 227 HE2 0.03 -0.05 -0.01 -0.04 7.38 7.30 2oppB1 PHE 227 HZ 0.04 -0.05 0.00 -0.04 7.32 7.27 2oppB1 LEU 228 H 0.21 0.65 0.41 -0.55 8.37 9.10 2oppB1 LEU 228 HA 0.06 0.08 0.72 -0.75 4.35 4.46 2oppB1 LEU 228 HB2 0.17 0.09 -0.02 -0.04 1.64 1.83 2oppB1 LEU 228 HB3 0.30 -0.07 -0.01 -0.04 1.64 1.81 2oppB1 LEU 228 HG 0.00 0.04 -0.25 -0.04 1.64 1.39 2oppB1 LEU 228 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 2oppB1 LEU 228 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 2oppB1 TRP 229 H -0.04 0.08 0.03 -0.55 7.97 7.50 2oppB1 TRP 229 HA -0.01 -0.04 0.25 -0.75 4.62 4.06 2oppB1 TRP 229 HB2 0.06 0.35 -0.07 -0.04 3.23 3.52 2oppB1 TRP 229 HB3 0.07 0.05 0.06 -0.04 3.23 3.37 2oppB1 TRP 229 HD1 0.00 -0.08 -0.21 -0.04 7.22 6.89 2oppB1 TRP 229 HE1 0.10 -0.05 -0.07 -0.04 10.20 10.14 2oppB1 TRP 229 HE3 0.08 0.06 -0.06 -0.04 7.59 7.63 2oppB1 TRP 229 HZ2 0.10 0.01 -0.13 -0.04 7.44 7.37 2oppB1 TRP 229 HZ3 0.10 -0.01 -0.02 -0.04 7.13 7.15 2oppB1 TRP 229 HH2 0.04 -0.04 -0.00 -0.04 7.19 7.15 2oppB1 TYR 232 HA -0.08 -0.12 0.28 -0.75 4.56 3.89 2oppB1 TYR 232 HB2 0.11 0.06 -1.39 -0.04 3.06 1.80 2oppB1 TYR 232 HB3 0.07 0.06 -0.20 -0.04 2.98 2.87 2oppB1 TYR 232 HD2 -0.07 0.01 0.07 -0.04 7.15 7.12 2oppB1 TYR 232 HE2 -0.05 -0.02 0.03 -0.04 6.85 6.77 2oppB1 GLU 233 H -0.03 -0.01 0.09 -0.55 8.60 8.10 2oppB1 GLU 233 HA -0.06 0.27 0.72 -0.75 4.29 4.47 2oppB1 GLU 233 HB2 -0.40 0.16 0.03 -0.04 2.09 1.83 2oppB1 GLU 233 HB3 -0.12 -0.05 -0.02 -0.04 1.99 1.75 2oppB1 GLU 233 HG2 -0.14 -0.00 0.01 -0.04 2.34 2.16 2oppB1 GLU 233 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 2oppB1 LEU 234 H -0.27 0.42 0.41 -0.55 8.37 8.39 2oppB1 LEU 234 HA -0.22 0.12 0.73 -0.75 4.35 4.22 2oppB1 LEU 234 HB2 -0.18 0.00 0.05 -0.04 1.64 1.47 2oppB1 LEU 234 HB3 0.06 -0.01 0.02 -0.04 1.64 1.67 2oppB1 LEU 234 HG -0.83 0.03 -0.12 -0.04 1.64 0.68 2oppB1 LEU 234 HD13 -0.23 0.05 -0.06 -0.04 0.93 0.64 2oppB1 LEU 234 HD23 -0.40 -0.00 -0.08 -0.04 0.89 0.36 2oppB1 HIS 235 H -0.03 0.18 -0.00 -0.55 8.41 8.01 2oppB1 HIS 235 HA -0.27 0.38 0.98 -0.75 4.63 4.96 2oppB1 HIS 235 HB2 -0.06 -0.05 0.17 -0.04 3.26 3.28 2oppB1 HIS 235 HB3 -0.16 0.03 0.15 -0.04 3.20 3.18 2oppB1 HIS 235 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.86 2oppB1 HIS 235 HE1 -0.15 -0.10 -0.06 -0.04 7.75 7.39 2oppB1 PRO 236 HA -3.12 0.00 0.35 -0.51 4.44 1.16 2oppB1 PRO 236 HB2 -0.56 0.24 -0.11 -0.04 2.28 1.81 2oppB1 PRO 236 HB3 -1.00 -0.03 0.04 -0.04 2.02 0.99 2oppB1 PRO 236 HG2 -0.43 0.11 -0.15 -0.04 2.03 1.52 2oppB1 PRO 236 HG3 -0.92 -0.05 -0.12 -0.04 2.03 0.90 2oppB1 PRO 236 HD2 -0.35 0.34 -0.14 -0.04 3.68 3.48 2oppB1 PRO 236 HD3 -0.40 0.12 -0.46 -0.04 3.65 2.86 2oppB1 ASP 237 H -0.36 0.25 -0.25 -0.55 8.40 7.50 2oppB1 ASP 237 HA -0.19 0.11 0.33 -0.75 4.63 4.12 2oppB1 ASP 237 HB2 -0.11 -0.06 -0.01 -0.04 2.71 2.49 2oppB1 ASP 237 HB3 -0.16 0.13 -0.10 -0.04 2.70 2.54 2oppB1 LYS 238 H -0.17 0.28 -0.41 -0.55 8.42 7.57 2oppB1 LYS 238 HA 0.02 0.22 1.00 -0.75 4.32 4.80 2oppB1 LYS 238 HB2 0.09 -0.03 0.26 -0.04 1.87 2.14 2oppB1 LYS 238 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 2oppB1 LYS 238 HG2 -0.05 -0.06 -0.01 -0.04 1.46 1.29 2oppB1 LYS 238 HG3 0.06 0.10 0.06 -0.04 1.46 1.63 2oppB1 LYS 238 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2oppB1 LYS 238 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2oppB1 LYS 238 HE2 -0.15 0.02 0.01 -0.04 2.99 2.84 2oppB1 LYS 238 HE3 -0.15 0.00 0.02 -0.04 2.99 2.83 2oppB1 TRP 239 H 0.05 0.62 -0.29 -0.55 7.97 7.80 2oppB1 TRP 239 HA 0.04 0.08 0.73 -0.75 4.62 4.72 2oppB1 TRP 239 HB2 -0.03 0.15 0.21 -0.04 3.23 3.52 2oppB1 TRP 239 HB3 0.01 -0.07 0.13 -0.04 3.23 3.26 2oppB1 TRP 239 HD1 0.04 0.05 -0.19 -0.04 7.22 7.08 2oppB1 TRP 239 HE1 -0.02 -0.13 -0.16 -0.04 10.20 9.85 2oppB1 TRP 239 HE3 -0.14 0.04 0.01 -0.04 7.59 7.46 2oppB1 TRP 239 HZ2 -0.18 -0.07 -0.14 -0.04 7.44 7.01 2oppB1 TRP 239 HZ3 -0.22 0.01 -0.02 -0.04 7.13 6.86 2oppB1 TRP 239 HH2 -0.16 0.03 -0.10 -0.04 7.19 6.92 2oppB1 THR 240 H 0.18 0.30 -0.33 -0.55 8.28 7.89 2oppB1 THR 240 HA 0.11 0.05 0.53 -0.75 4.39 4.32 2oppB1 THR 240 HB 0.08 0.08 0.06 -0.04 4.32 4.49 2oppB1 THR 240 HG23 0.07 -0.02 0.00 -0.04 1.22 1.23 2oppB1 VAL 241 H 0.10 0.06 0.19 -0.55 8.24 8.04 2oppB1 VAL 241 HA 0.08 0.11 0.54 -0.75 4.13 4.11 2oppB1 VAL 241 HB 0.10 0.02 0.14 -0.04 2.12 2.35 2oppB1 VAL 241 HG13 0.09 -0.01 -0.01 -0.04 0.97 1.00 2oppB1 VAL 241 HG23 0.09 -0.06 -0.05 -0.04 0.95 0.89 2oppB1 GLN 242 H 0.04 0.69 0.31 -0.55 8.47 8.97 2oppB1 GLN 242 HA 0.07 0.13 0.79 -0.75 4.36 4.59 2oppB1 GLN 242 HB2 0.03 -0.09 0.03 -0.04 2.15 2.07 2oppB1 GLN 242 HB3 -0.01 -0.00 -0.03 -0.04 2.02 1.94 2oppB1 GLN 242 HG2 0.05 -0.07 -0.08 -0.04 2.40 2.27 2oppB1 GLN 242 HG3 0.10 0.13 -0.13 -0.04 2.39 2.45 2oppB1 GLN 242 HE21 0.07 -0.12 -0.11 -0.04 6.97 6.76 2oppB1 GLN 242 HE22 0.10 0.29 -0.16 -0.04 7.69 7.88 2oppB1 PRO 243 HA 0.13 0.00 0.31 -0.51 4.44 4.37 2oppB1 PRO 243 HB2 0.05 0.24 -0.02 -0.04 2.28 2.51 2oppB1 PRO 243 HB3 0.07 0.01 -0.04 -0.04 2.02 2.01 2oppB1 PRO 243 HG2 0.06 -0.03 -0.23 -0.04 2.03 1.79 2oppB1 PRO 243 HG3 0.05 0.02 -0.02 -0.04 2.03 2.04 2oppB1 PRO 243 HD2 0.07 0.00 0.19 -0.04 3.68 3.91 2oppB1 PRO 243 HD3 0.07 0.30 0.05 -0.04 3.65 4.03 2oppB1 ILE 244 H 0.09 0.18 0.13 -0.55 8.25 8.09 2oppB1 ILE 244 HA 0.16 0.16 0.64 -0.75 4.18 4.39 2oppB1 ILE 244 HB 0.03 -0.03 0.12 -0.04 1.89 1.96 2oppB1 ILE 244 HG12 0.30 0.13 0.02 -0.04 1.49 1.90 2oppB1 ILE 244 HG13 0.21 -0.05 0.03 -0.04 1.21 1.36 2oppB1 ILE 244 HG23 0.16 -0.00 -0.13 -0.04 0.93 0.91 2oppB1 ILE 244 HD13 0.10 -0.02 0.05 -0.04 0.88 0.97 2oppB1 VAL 245 H 0.10 0.26 0.08 -0.55 8.24 8.13 2oppB1 VAL 245 HA 0.04 0.18 0.87 -0.75 4.13 4.46 2oppB1 VAL 245 HB 0.05 0.01 -0.06 -0.04 2.12 2.08 2oppB1 VAL 245 HG13 0.05 0.02 -0.30 -0.04 0.97 0.70 2oppB1 VAL 245 HG23 0.07 -0.00 -0.15 -0.04 0.95 0.83 2oppB1 LEU 246 H 0.06 0.15 0.09 -0.55 8.37 8.11 2oppB1 LEU 246 HA 0.11 0.18 0.79 -0.75 4.35 4.67 2oppB1 LEU 246 HB2 0.11 -0.02 0.00 -0.04 1.64 1.69 2oppB1 LEU 246 HB3 0.16 -0.02 0.06 -0.04 1.64 1.80 2oppB1 LEU 246 HG 0.03 0.02 -0.19 -0.04 1.64 1.46 2oppB1 LEU 246 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 2oppB1 LEU 246 HD23 0.06 0.03 -0.16 -0.04 0.89 0.78 2oppB1 PRO 247 HA 0.00 0.14 0.43 -0.51 4.44 4.51 2oppB1 PRO 247 HB2 -0.21 -0.06 -0.12 -0.04 2.28 1.85 2oppB1 PRO 247 HB3 -0.03 0.09 0.02 -0.04 2.02 2.07 2oppB1 PRO 247 HG2 0.27 -0.04 0.01 -0.04 2.03 2.22 2oppB1 PRO 247 HG3 0.13 -0.02 0.01 -0.04 2.03 2.12 2oppB1 PRO 247 HD2 0.22 0.04 0.18 -0.04 3.68 4.08 2oppB1 PRO 247 HD3 0.12 0.19 0.12 -0.04 3.65 4.04 2oppB1 GLU 248 H -0.06 0.24 0.11 -0.55 8.60 8.35 2oppB1 GLU 248 HA 0.08 0.14 0.83 -0.75 4.29 4.58 2oppB1 GLU 248 HB2 0.04 0.12 -0.01 -0.04 2.09 2.19 2oppB1 GLU 248 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.04 2oppB1 GLU 248 HG2 0.03 -0.05 -0.07 -0.04 2.34 2.21 2oppB1 GLU 248 HG3 0.10 0.00 0.05 -0.04 2.34 2.45 2oppB1 LYS 249 H -0.34 0.22 -0.01 -0.55 8.42 7.74 2oppB1 LYS 249 HA -0.21 0.19 0.79 -0.75 4.32 4.33 2oppB1 LYS 249 HB2 -0.47 -0.04 0.01 -0.04 1.87 1.32 2oppB1 LYS 249 HB3 -0.40 0.06 -0.05 -0.04 1.79 1.35 2oppB1 LYS 249 HG2 -1.32 -0.00 -0.29 -0.04 1.46 -0.20 2oppB1 LYS 249 HG3 -2.19 0.00 -0.26 -0.04 1.46 -1.03 2oppB1 LYS 249 HD2 -1.10 -0.06 -0.08 -0.04 1.69 0.41 2oppB1 LYS 249 HD3 -0.61 0.11 0.01 -0.04 1.68 1.14 2oppB1 LYS 249 HE2 -0.39 0.04 -0.15 -0.04 2.99 2.45 2oppB1 LYS 249 HE3 -0.34 0.01 -0.07 -0.04 2.99 2.55 2oppB1 ASP 250 H -0.17 0.10 0.12 -0.55 8.40 7.90 2oppB1 ASP 250 HA -0.02 0.13 0.55 -0.75 4.63 4.54 2oppB1 ASP 250 HB2 -0.06 -0.09 0.18 -0.04 2.71 2.69 2oppB1 ASP 250 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 2oppB1 SER 251 H -0.11 0.09 0.10 -0.55 8.46 7.98 2oppB1 SER 251 HA 0.08 0.21 0.85 -0.75 4.49 4.88 2oppB1 SER 251 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.91 2oppB1 SER 251 HB3 0.03 0.00 -0.12 -0.04 3.93 3.80 2oppB1 TRP 252 H 0.31 0.22 0.03 -0.55 7.97 7.99 2oppB1 TRP 252 HA 0.00 0.15 0.99 -0.75 4.62 5.00 2oppB1 TRP 252 HB2 0.00 0.12 0.16 -0.04 3.23 3.47 2oppB1 TRP 252 HB3 0.00 0.04 -0.02 -0.04 3.23 3.22 2oppB1 TRP 252 HD1 0.00 -0.00 -0.13 -0.04 7.22 7.05 2oppB1 TRP 252 HE1 -0.00 0.08 -0.06 -0.04 10.20 10.18 2oppB1 TRP 252 HE3 0.01 -0.10 -0.21 -0.04 7.59 7.24 2oppB1 TRP 252 HZ2 0.00 0.06 -0.01 -0.04 7.44 7.45 2oppB1 TRP 252 HZ3 0.01 0.02 -0.12 -0.04 7.13 7.01 2oppB1 TRP 252 HH2 0.01 0.19 -0.04 -0.04 7.19 7.31 2oppB1 THR 253 H 0.09 0.10 0.10 -0.55 8.28 8.02 2oppB1 THR 253 HA 0.08 0.20 0.50 -0.75 4.39 4.43 2oppB1 THR 253 HB 0.04 0.10 0.10 -0.04 4.32 4.53 2oppB1 THR 253 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 2oppB1 VAL 254 H 0.06 0.41 0.15 -0.55 8.24 8.31 2oppB1 VAL 254 HA 0.06 0.09 0.43 -0.75 4.13 3.96 2oppB1 VAL 254 HB 0.04 0.05 0.16 -0.04 2.12 2.33 2oppB1 VAL 254 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 2oppB1 VAL 254 HG23 0.03 0.07 -0.05 -0.04 0.95 0.96 2oppB1 ASN 255 H 0.05 0.45 0.10 -0.55 8.53 8.59 2oppB1 ASN 255 HA 0.05 0.07 0.41 -0.75 4.76 4.54 2oppB1 ASN 255 HB2 0.03 0.01 0.08 -0.04 2.88 2.96 2oppB1 ASN 255 HB3 0.04 -0.05 0.05 -0.04 2.79 2.79 2oppB1 ASN 255 HD21 0.02 0.03 -0.07 -0.04 7.03 6.97 2oppB1 ASN 255 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.62 2oppB1 ASP 256 H 0.11 0.05 -0.32 -0.55 8.40 7.68 2oppB1 ASP 256 HA 0.13 0.08 0.39 -0.75 4.63 4.48 2oppB1 ASP 256 HB2 0.31 0.14 0.06 -0.04 2.71 3.18 2oppB1 ASP 256 HB3 0.39 0.08 -0.04 -0.04 2.70 3.09 2oppB1 ILE 257 H 0.20 0.45 -0.26 -0.55 8.25 8.09 2oppB1 ILE 257 HA 0.08 0.01 0.34 -0.75 4.18 3.85 2oppB1 ILE 257 HB 0.05 0.14 0.08 -0.04 1.89 2.12 2oppB1 ILE 257 HG12 0.16 0.39 0.02 -0.04 1.49 2.01 2oppB1 ILE 257 HG13 -0.00 0.00 -0.04 -0.04 1.21 1.13 2oppB1 ILE 257 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.72 2oppB1 ILE 257 HD13 -0.11 -0.04 -0.06 -0.04 0.88 0.62 2oppB1 GLN 258 H 0.08 0.49 -0.26 -0.55 8.47 8.24 2oppB1 GLN 258 HA 0.05 0.02 0.48 -0.75 4.36 4.15 2oppB1 GLN 258 HB2 0.06 0.08 0.17 -0.04 2.15 2.42 2oppB1 GLN 258 HB3 0.05 -0.05 -0.02 -0.04 2.02 1.97 2oppB1 GLN 258 HG2 0.03 -0.03 0.03 -0.04 2.40 2.39 2oppB1 GLN 258 HG3 0.04 0.03 0.01 -0.04 2.39 2.43 2oppB1 GLN 258 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.90 2oppB1 GLN 258 HE22 0.02 0.04 -0.00 -0.04 7.69 7.71 2oppB1 LYS 259 H 0.11 0.53 -0.11 -0.55 8.42 8.40 2oppB1 LYS 259 HA 0.11 -0.00 0.41 -0.75 4.32 4.09 2oppB1 LYS 259 HB2 0.13 0.09 0.17 -0.04 1.87 2.22 2oppB1 LYS 259 HB3 0.11 -0.01 0.03 -0.04 1.79 1.88 2oppB1 LYS 259 HG2 0.07 0.20 0.09 -0.04 1.46 1.78 2oppB1 LYS 259 HG3 0.06 -0.07 -0.03 -0.04 1.46 1.39 2oppB1 LYS 259 HD2 0.04 0.02 -0.01 -0.04 1.69 1.69 2oppB1 LYS 259 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.66 2oppB1 LYS 259 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 2oppB1 LYS 259 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.89 2oppB1 LEU 260 H 0.17 0.70 -0.04 -0.55 8.37 8.66 2oppB1 LEU 260 HA 0.14 0.04 0.33 -0.75 4.35 4.11 2oppB1 LEU 260 HB2 0.34 0.02 0.07 -0.04 1.64 2.03 2oppB1 LEU 260 HB3 0.07 0.05 0.15 -0.04 1.64 1.87 2oppB1 LEU 260 HG -0.05 -0.03 -0.25 -0.04 1.64 1.27 2oppB1 LEU 260 HD13 0.13 0.01 0.02 -0.04 0.93 1.04 2oppB1 LEU 260 HD23 -0.51 -0.02 -0.04 -0.04 0.89 0.29 2oppB1 VAL 261 H 0.04 0.65 -0.14 -0.55 8.24 8.25 2oppB1 VAL 261 HA -0.02 -0.01 0.40 -0.75 4.13 3.75 2oppB1 VAL 261 HB 0.02 0.09 0.11 -0.04 2.12 2.30 2oppB1 VAL 261 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 2oppB1 VAL 261 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.84 2oppB1 GLY 262 H 0.08 0.55 -0.15 -0.55 8.43 8.35 2oppB1 GLY 262 HA2 0.08 -0.05 0.35 -0.51 4.01 3.87 2oppB1 GLY 262 HA3 0.17 0.05 0.33 -0.51 4.01 4.05 2oppB1 LYS 263 H 0.14 0.75 -0.07 -0.55 8.42 8.68 2oppB1 LYS 263 HA -0.32 -0.03 0.37 -0.75 4.32 3.60 2oppB1 LYS 263 HB2 0.20 -0.00 0.05 -0.04 1.87 2.08 2oppB1 LYS 263 HB3 0.10 0.07 0.12 -0.04 1.79 2.03 2oppB1 LYS 263 HG2 0.17 -0.00 -0.16 -0.04 1.46 1.42 2oppB1 LYS 263 HG3 0.15 -0.05 0.03 -0.04 1.46 1.55 2oppB1 LYS 263 HD2 0.18 -0.08 -0.05 -0.04 1.69 1.70 2oppB1 LYS 263 HD3 0.14 -0.03 -0.02 -0.04 1.68 1.73 2oppB1 LYS 263 HE2 0.19 -0.03 -0.03 -0.04 2.99 3.08 2oppB1 LYS 263 HE3 0.16 -0.05 -0.00 -0.04 2.99 3.06 2oppB1 LEU 264 H 0.01 0.66 -0.09 -0.55 8.37 8.40 2oppB1 LEU 264 HA -0.06 0.02 0.31 -0.75 4.35 3.87 2oppB1 LEU 264 HB2 -0.04 0.07 0.20 -0.04 1.64 1.83 2oppB1 LEU 264 HB3 -0.07 -0.09 -0.12 -0.04 1.64 1.32 2oppB1 LEU 264 HG -0.00 0.16 0.05 -0.04 1.64 1.81 2oppB1 LEU 264 HD13 -0.06 -0.04 -0.09 -0.04 0.93 0.70 2oppB1 LEU 264 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 2oppB1 ASN 265 H -0.06 0.76 -0.10 -0.55 8.53 8.59 2oppB1 ASN 265 HA -0.11 0.00 0.36 -0.75 4.76 4.26 2oppB1 ASN 265 HB2 -0.04 -0.02 0.05 -0.04 2.88 2.84 2oppB1 ASN 265 HB3 -0.05 0.10 0.09 -0.04 2.79 2.89 2oppB1 ASN 265 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.84 2oppB1 ASN 265 HD22 -0.01 0.03 -0.13 -0.04 7.74 7.59 2oppB1 TRP 266 H -0.17 0.53 -0.14 -0.55 7.97 7.64 2oppB1 TRP 266 HA -0.45 0.01 0.50 -0.75 4.62 3.92 2oppB1 TRP 266 HB2 -1.46 -0.10 0.08 -0.04 3.23 1.71 2oppB1 TRP 266 HB3 -1.40 0.24 0.19 -0.04 3.23 2.22 2oppB1 TRP 266 HD1 -0.36 -0.06 0.00 -0.04 7.22 6.76 2oppB1 TRP 266 HE1 0.12 -0.05 -0.05 -0.04 10.20 10.17 2oppB1 TRP 266 HE3 -0.66 0.24 0.07 -0.04 7.59 7.20 2oppB1 TRP 266 HZ2 -0.17 -0.05 -0.05 -0.04 7.44 7.13 2oppB1 TRP 266 HZ3 -0.19 0.05 0.04 -0.04 7.13 6.98 2oppB1 TRP 266 HH2 -0.43 0.10 0.01 -0.04 7.19 6.83 2oppB1 ALA 267 H -0.27 0.52 -0.11 -0.55 8.40 7.99 2oppB1 ALA 267 HA -1.38 0.02 0.54 -0.75 4.34 2.77 2oppB1 ALA 267 HB3 -0.26 0.03 0.09 -0.04 1.41 1.23 2oppB1 SER 268 H -0.31 0.27 -0.59 -0.55 8.46 7.27 2oppB1 SER 268 HA -0.17 0.26 0.32 -0.75 4.49 4.14 2oppB1 SER 268 HB2 -0.13 0.02 0.07 -0.04 3.95 3.87 2oppB1 SER 268 HB3 -0.16 0.02 0.12 -0.04 3.93 3.87 2oppB1 GLN 269 H -0.55 0.34 -0.63 -0.55 8.47 7.08 2oppB1 GLN 269 HA -0.35 0.00 0.41 -0.75 4.36 3.67 2oppB1 GLN 269 HB2 -0.93 0.22 0.14 -0.04 2.15 1.53 2oppB1 GLN 269 HB3 -1.07 -0.06 -0.03 -0.04 2.02 0.82 2oppB1 GLN 269 HG2 -0.32 -0.06 0.02 -0.04 2.40 1.99 2oppB1 GLN 269 HG3 -0.36 0.06 0.07 -0.04 2.39 2.12 2oppB1 GLN 269 HE21 0.13 -0.07 -0.01 -0.04 6.97 6.98 2oppB1 GLN 269 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.53 2oppB1 ILE 270 H -0.59 0.16 -0.27 -0.55 8.25 7.00 2oppB1 ILE 270 HA -0.37 0.09 0.59 -0.75 4.18 3.74 2oppB1 ILE 270 HB -0.48 0.03 0.29 -0.04 1.89 1.69 2oppB1 ILE 270 HG12 -0.28 0.12 0.13 -0.04 1.49 1.42 2oppB1 ILE 270 HG13 -0.64 -0.08 0.08 -0.04 1.21 0.52 2oppB1 ILE 270 HG23 -0.91 0.00 0.01 -0.04 0.93 -0.01 2oppB1 ILE 270 HD13 -0.27 -0.03 0.10 -0.04 0.88 0.65 2oppB1 TYR 271 H -0.15 0.41 0.17 -0.55 8.29 8.17 2oppB1 TYR 271 HA -0.16 0.13 0.62 -0.75 4.56 4.39 2oppB1 TYR 271 HB2 -0.19 0.01 0.19 -0.04 3.06 3.02 2oppB1 TYR 271 HB3 -0.15 -0.11 0.06 -0.04 2.98 2.74 2oppB1 TYR 271 HD2 -0.23 0.02 0.09 -0.04 7.15 6.99 2oppB1 TYR 271 HE2 -0.15 0.06 0.02 -0.04 6.85 6.74 2oppB1 PRO 272 HA -0.09 0.20 0.49 -0.51 4.44 4.52 2oppB1 PRO 272 HB2 -0.06 -0.08 0.08 -0.04 2.28 2.18 2oppB1 PRO 272 HB3 -0.09 0.12 0.10 -0.04 2.02 2.10 2oppB1 PRO 272 HG2 -0.05 -0.07 0.01 -0.04 2.03 1.87 2oppB1 PRO 272 HG3 -0.07 0.01 0.07 -0.04 2.03 2.01 2oppB1 PRO 272 HD2 -0.10 -0.01 0.34 -0.04 3.68 3.87 2oppB1 PRO 272 HD3 -0.14 0.55 0.19 -0.04 3.65 4.20 2oppB1 GLY 273 H -0.02 0.09 -0.49 -0.55 8.43 7.47 2oppB1 GLY 273 HA2 -0.04 0.07 0.51 -0.51 4.01 4.04 2oppB1 GLY 273 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.69 2oppB1 ILE 274 H -0.05 0.41 -0.30 -0.55 8.25 7.76 2oppB1 ILE 274 HA -0.08 -0.03 0.42 -0.75 4.18 3.74 2oppB1 ILE 274 HB -0.10 0.08 0.07 -0.04 1.89 1.90 2oppB1 ILE 274 HG12 -0.06 0.12 0.07 -0.04 1.49 1.57 2oppB1 ILE 274 HG13 -0.13 0.01 -0.08 -0.04 1.21 0.97 2oppB1 ILE 274 HG23 -0.09 -0.03 -0.20 -0.04 0.93 0.57 2oppB1 ILE 274 HD13 -0.16 -0.02 -0.00 -0.04 0.88 0.66 2oppB1 LYS 275 H -0.07 0.19 0.23 -0.55 8.42 8.22 2oppB1 LYS 275 HA -0.06 0.16 0.88 -0.75 4.32 4.55 2oppB1 LYS 275 HB2 -0.05 0.00 0.12 -0.04 1.87 1.90 2oppB1 LYS 275 HB3 -0.05 -0.18 0.02 -0.04 1.79 1.54 2oppB1 LYS 275 HG2 -0.04 0.03 -0.08 -0.04 1.46 1.33 2oppB1 LYS 275 HG3 -0.05 0.32 -0.24 -0.04 1.46 1.45 2oppB1 LYS 275 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.65 2oppB1 LYS 275 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.58 2oppB1 LYS 275 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 2oppB1 LYS 275 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 2oppB1 VAL 276 H -0.05 0.10 0.15 -0.55 8.24 7.89 2oppB1 VAL 276 HA -0.07 0.23 0.89 -0.75 4.13 4.43 2oppB1 VAL 276 HB -0.05 0.02 0.03 -0.04 2.12 2.08 2oppB1 VAL 276 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 2oppB1 VAL 276 HG23 -0.06 0.06 -0.22 -0.04 0.95 0.69 2oppB1 ARG 277 H -0.04 0.10 0.11 -0.55 8.46 8.07 2oppB1 ARG 277 HA -0.03 0.08 0.35 -0.75 4.34 3.97 2oppB1 ARG 277 HB2 -0.03 0.08 0.11 -0.04 1.90 2.02 2oppB1 ARG 277 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.74 2oppB1 ARG 277 HG2 -0.03 0.01 -0.38 -0.04 1.67 1.22 2oppB1 ARG 277 HG3 -0.03 0.02 -0.07 -0.04 1.67 1.55 2oppB1 ARG 277 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.18 2oppB1 ARG 277 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 2oppB1 GLN 278 H -0.05 0.11 -0.29 -0.55 8.47 7.69 2oppB1 GLN 278 HA -0.05 0.08 0.44 -0.75 4.36 4.08 2oppB1 GLN 278 HB2 -0.07 0.05 -0.02 -0.04 2.15 2.07 2oppB1 GLN 278 HB3 -0.06 -0.09 -0.20 -0.04 2.02 1.62 2oppB1 GLN 278 HG2 -0.04 -0.02 -0.06 -0.04 2.40 2.24 2oppB1 GLN 278 HG3 -0.05 0.15 -0.18 -0.04 2.39 2.27 2oppB1 GLN 278 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.87 2oppB1 GLN 278 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.60 2oppB1 LEU 279 H -0.08 0.33 0.06 -0.55 8.37 8.13 2oppB1 LEU 279 HA -0.12 0.02 0.44 -0.75 4.35 3.93 2oppB1 LEU 279 HB2 -0.09 0.09 0.12 -0.04 1.64 1.72 2oppB1 LEU 279 HB3 -0.13 0.01 0.02 -0.04 1.64 1.50 2oppB1 LEU 279 HG -0.15 -0.08 0.06 -0.04 1.64 1.43 2oppB1 LEU 279 HD13 -0.14 0.02 -0.01 -0.04 0.93 0.76 2oppB1 LEU 279 HD23 -0.33 -0.01 -0.00 -0.04 0.89 0.51 2oppB1 CYS 280 H -0.05 0.41 -0.44 -0.55 8.50 7.87 2oppB1 CYS 280 HA -0.03 0.04 0.37 -0.75 4.58 4.21 2oppB1 CYS 280 HB2 -0.03 0.05 -0.14 -0.04 2.97 2.81 2oppB1 CYS 280 HB3 -0.02 0.01 -0.12 -0.04 2.97 2.80 2oppB1 LYS 281 H -0.04 0.35 -0.26 -0.55 8.42 7.91 2oppB1 LYS 281 HA -0.02 0.04 0.40 -0.75 4.32 3.98 2oppB1 LYS 281 HB2 -0.03 0.10 0.09 -0.04 1.87 1.99 2oppB1 LYS 281 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 2oppB1 LYS 281 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.37 2oppB1 LYS 281 HG3 -0.03 0.31 0.11 -0.04 1.46 1.81 2oppB1 LYS 281 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 2oppB1 LYS 281 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2oppB1 LYS 281 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 2oppB1 LYS 281 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.77 2oppB1 LEU 282 H -0.04 0.30 -0.90 -0.55 8.37 7.19 2oppB1 LEU 282 HA -0.02 0.10 0.70 -0.75 4.35 4.37 2oppB1 LEU 282 HB2 -0.05 0.32 0.15 -0.04 1.64 2.02 2oppB1 LEU 282 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.50 2oppB1 LEU 282 HG -0.07 0.05 0.03 -0.04 1.64 1.60 2oppB1 LEU 282 HD13 -0.14 -0.02 0.02 -0.04 0.93 0.75 2oppB1 LEU 282 HD23 -0.04 -0.04 0.00 -0.04 0.89 0.77 2oppB1 LEU 283 H -0.02 0.27 -0.06 -0.55 8.37 8.01 2oppB1 LEU 283 HA 0.00 0.08 0.48 -0.75 4.35 4.16 2oppB1 LEU 283 HB2 -0.00 0.07 0.13 -0.04 1.64 1.79 2oppB1 LEU 283 HB3 0.01 0.01 0.20 -0.04 1.64 1.81 2oppB1 LEU 283 HG 0.02 -0.02 -0.00 -0.04 1.64 1.60 2oppB1 LEU 283 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 2oppB1 LEU 283 HD23 0.00 0.00 -0.11 -0.04 0.89 0.75 2oppB1 ARG 284 H -0.01 0.25 -1.23 -0.55 8.46 6.92 2oppB1 ARG 284 HA -0.00 -0.04 0.29 -0.75 4.34 3.83 2oppB1 ARG 284 HB2 -0.01 0.21 -0.01 -0.04 1.90 2.05 2oppB1 ARG 284 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.81 2oppB1 ARG 284 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.57 2oppB1 ARG 284 HG3 -0.00 -0.04 -0.07 -0.04 1.67 1.51 2oppB1 ARG 284 HD2 -0.01 0.17 0.05 -0.04 3.22 3.39 2oppB1 ARG 284 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.11 2oppB1 GLY 285 H 0.00 0.12 0.28 -0.55 8.43 8.28 2oppB1 GLY 285 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 2oppB1 GLY 285 HA3 0.00 0.05 0.53 -0.51 4.01 4.08 2oppB1 THR 286 H 0.01 0.12 0.08 -0.55 8.28 7.94 2oppB1 THR 286 HA 0.01 0.22 0.87 -0.75 4.39 4.73 2oppB1 THR 286 HB 0.01 -0.00 0.05 -0.04 4.32 4.34 2oppB1 THR 286 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 2oppB1 LYS 287 H 0.01 0.29 -0.07 -0.55 8.42 8.09 2oppB1 LYS 287 HA 0.01 0.10 0.70 -0.75 4.32 4.39 2oppB1 LYS 287 HB2 0.02 0.03 -0.10 -0.04 1.87 1.78 2oppB1 LYS 287 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 2oppB1 LYS 287 HG2 0.01 -0.02 -0.18 -0.04 1.46 1.23 2oppB1 LYS 287 HG3 0.01 0.07 -0.35 -0.04 1.46 1.15 2oppB1 LYS 287 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2oppB1 LYS 287 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.52 2oppB1 LYS 287 HE2 0.00 0.01 -0.11 -0.04 2.99 2.86 2oppB1 LYS 287 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2oppB1 ALA 288 H 0.01 0.11 0.14 -0.55 8.40 8.12 2oppB1 ALA 288 HA 0.01 0.09 0.44 -0.75 4.34 4.12 2oppB1 ALA 288 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 2oppB1 LEU 289 H 0.01 0.16 0.20 -0.55 8.37 8.19 2oppB1 LEU 289 HA 0.02 0.14 0.39 -0.75 4.35 4.15 2oppB1 LEU 289 HB2 0.01 0.01 0.19 -0.04 1.64 1.82 2oppB1 LEU 289 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 2oppB1 LEU 289 HG 0.02 -0.06 0.04 -0.04 1.64 1.61 2oppB1 LEU 289 HD13 0.02 0.03 -0.00 -0.04 0.93 0.94 2oppB1 LEU 289 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2oppB1 THR 290 H 0.02 0.07 -0.17 -0.55 8.28 7.65 2oppB1 THR 290 HA 0.02 0.10 0.64 -0.75 4.39 4.40 2oppB1 THR 290 HB 0.01 0.04 0.06 -0.04 4.32 4.40 2oppB1 THR 290 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 2oppB1 GLU 291 H 0.02 0.24 -0.43 -0.55 8.60 7.89 2oppB1 GLU 291 HA 0.02 0.01 0.41 -0.75 4.29 3.98 2oppB1 GLU 291 HB2 0.02 -0.13 0.10 -0.04 2.09 2.04 2oppB1 GLU 291 HB3 0.02 0.12 0.04 -0.04 1.99 2.13 2oppB1 GLU 291 HG2 0.02 0.18 -0.30 -0.04 2.34 2.21 2oppB1 GLU 291 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2oppB1 VAL 292 H 0.03 0.09 0.18 -0.55 8.24 7.98 2oppB1 VAL 292 HA 0.06 0.08 0.57 -0.75 4.13 4.10 2oppB1 VAL 292 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 2oppB1 VAL 292 HG13 0.06 -0.01 -0.25 -0.04 0.97 0.73 2oppB1 VAL 292 HG23 0.03 0.01 -0.07 -0.04 0.95 0.87 2oppB1 ILE 293 H 0.10 0.71 0.21 -0.55 8.25 8.72 2oppB1 ILE 293 HA 0.04 0.19 0.93 -0.75 4.18 4.58 2oppB1 ILE 293 HB 0.07 0.04 0.05 -0.04 1.89 2.01 2oppB1 ILE 293 HG12 0.04 -0.05 -0.45 -0.04 1.49 0.99 2oppB1 ILE 293 HG13 0.03 -0.01 -0.15 -0.04 1.21 1.04 2oppB1 ILE 293 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 2oppB1 ILE 293 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 2oppB1 PRO 294 HA 0.07 -0.00 0.50 -0.51 4.44 4.50 2oppB1 PRO 294 HB2 0.02 0.01 -0.00 -0.04 2.28 2.26 2oppB1 PRO 294 HB3 0.03 0.03 0.08 -0.04 2.02 2.13 2oppB1 PRO 294 HG2 0.02 0.02 0.05 -0.04 2.03 2.09 2oppB1 PRO 294 HG3 0.04 0.01 0.01 -0.04 2.03 2.04 2oppB1 PRO 294 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 2oppB1 PRO 294 HD3 0.03 0.28 0.12 -0.04 3.65 4.04 2oppB1 LEU 295 H 0.02 0.10 0.21 -0.55 8.37 8.16 2oppB1 LEU 295 HA -0.08 0.12 0.59 -0.75 4.35 4.23 2oppB1 LEU 295 HB2 -0.07 -0.02 0.07 -0.04 1.64 1.58 2oppB1 LEU 295 HB3 -0.16 -0.05 -0.02 -0.04 1.64 1.37 2oppB1 LEU 295 HG -0.42 0.04 0.00 -0.04 1.64 1.22 2oppB1 LEU 295 HD13 0.06 0.01 0.12 -0.04 0.93 1.08 2oppB1 LEU 295 HD23 -0.52 0.00 -0.03 -0.04 0.89 0.31 2oppB1 THR 296 H -0.06 0.14 0.15 -0.55 8.28 7.97 2oppB1 THR 296 HA -0.02 0.19 0.59 -0.75 4.39 4.40 2oppB1 THR 296 HB -0.03 -0.05 0.11 -0.04 4.32 4.32 2oppB1 THR 296 HG23 -0.02 0.06 0.01 -0.04 1.22 1.23 2oppB1 GLU 297 H -0.02 0.22 0.16 -0.55 8.60 8.41 2oppB1 GLU 297 HA -0.02 0.10 0.35 -0.75 4.29 3.96 2oppB1 GLU 297 HB2 -0.02 -0.02 0.18 -0.04 2.09 2.20 2oppB1 GLU 297 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 2oppB1 GLU 297 HG2 -0.01 0.02 0.08 -0.04 2.34 2.40 2oppB1 GLU 297 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 2oppB1 GLU 298 H -0.03 0.11 -0.11 -0.55 8.60 8.03 2oppB1 GLU 298 HA -0.03 0.10 0.34 -0.75 4.29 3.94 2oppB1 GLU 298 HB2 -0.04 -0.00 -0.03 -0.04 2.09 1.98 2oppB1 GLU 298 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 2oppB1 GLU 298 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 2oppB1 GLU 298 HG3 -0.03 -0.10 0.07 -0.04 2.34 2.25 2oppB1 ALA 299 H -0.06 0.17 -0.51 -0.55 8.40 7.46 2oppB1 ALA 299 HA -0.09 0.02 0.54 -0.75 4.34 4.06 2oppB1 ALA 299 HB3 -0.11 0.04 -0.03 -0.04 1.41 1.26 2oppB1 GLU 300 H -0.07 0.54 0.01 -0.55 8.60 8.54 2oppB1 GLU 300 HA -0.09 0.04 0.40 -0.75 4.29 3.89 2oppB1 GLU 300 HB2 -0.03 0.04 0.06 -0.04 2.09 2.11 2oppB1 GLU 300 HB3 -0.02 0.02 0.01 -0.04 1.99 1.96 2oppB1 GLU 300 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 2oppB1 GLU 300 HG3 -0.05 0.01 -0.22 -0.04 2.34 2.04 2oppB1 LEU 301 H -0.05 0.45 -0.35 -0.55 8.37 7.88 2oppB1 LEU 301 HA -0.03 0.06 0.48 -0.75 4.35 4.11 2oppB1 LEU 301 HB2 -0.03 0.16 0.07 -0.04 1.64 1.80 2oppB1 LEU 301 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.54 2oppB1 LEU 301 HG -0.02 0.00 0.00 -0.04 1.64 1.59 2oppB1 LEU 301 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 2oppB1 LEU 301 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2oppB1 GLU 302 H -0.07 0.26 -0.16 -0.55 8.60 8.09 2oppB1 GLU 302 HA -0.06 0.07 0.52 -0.75 4.29 4.07 2oppB1 GLU 302 HB2 -0.07 0.10 0.24 -0.04 2.09 2.32 2oppB1 GLU 302 HB3 -0.09 0.02 0.07 -0.04 1.99 1.95 2oppB1 GLU 302 HG2 -0.06 0.09 0.08 -0.04 2.34 2.41 2oppB1 GLU 302 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.25 2oppB1 LEU 303 H -0.10 0.54 -0.03 -0.55 8.37 8.24 2oppB1 LEU 303 HA -0.09 0.08 0.52 -0.75 4.35 4.10 2oppB1 LEU 303 HB2 -0.21 -0.04 0.09 -0.04 1.64 1.44 2oppB1 LEU 303 HB3 -0.12 0.08 0.17 -0.04 1.64 1.73 2oppB1 LEU 303 HG 0.00 0.03 -0.23 -0.04 1.64 1.41 2oppB1 LEU 303 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2oppB1 LEU 303 HD23 -0.16 -0.00 -0.01 -0.04 0.89 0.68 2oppB1 ALA 304 H -0.04 0.47 -0.10 -0.55 8.40 8.18 2oppB1 ALA 304 HA -0.01 0.05 0.38 -0.75 4.34 4.01 2oppB1 ALA 304 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2oppB1 GLU 305 H -0.04 0.38 -0.38 -0.55 8.60 8.02 2oppB1 GLU 305 HA -0.04 0.05 0.55 -0.75 4.29 4.10 2oppB1 GLU 305 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 2oppB1 GLU 305 HB3 -0.04 0.06 0.20 -0.04 1.99 2.16 2oppB1 GLU 305 HG2 -0.05 0.04 -0.16 -0.04 2.34 2.14 2oppB1 GLU 305 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 2oppB1 ASN 306 H -0.06 0.58 -0.06 -0.55 8.53 8.44 2oppB1 ASN 306 HA -0.10 0.01 0.46 -0.75 4.76 4.38 2oppB1 ASN 306 HB2 -0.07 0.06 0.23 -0.04 2.88 3.05 2oppB1 ASN 306 HB3 -0.09 -0.02 0.04 -0.04 2.79 2.68 2oppB1 ASN 306 HD21 -0.07 0.55 0.19 -0.04 7.03 7.66 2oppB1 ASN 306 HD22 -0.08 -0.10 0.01 -0.04 7.74 7.54 2oppB1 ARG 307 H -0.05 0.58 -0.29 -0.55 8.46 8.15 2oppB1 ARG 307 HA -0.04 0.00 0.31 -0.75 4.34 3.85 2oppB1 ARG 307 HB2 -0.01 0.23 0.19 -0.04 1.90 2.27 2oppB1 ARG 307 HB3 -0.01 0.07 0.07 -0.04 1.80 1.89 2oppB1 ARG 307 HG2 0.01 0.01 0.01 -0.04 1.67 1.65 2oppB1 ARG 307 HG3 0.03 -0.04 0.00 -0.04 1.67 1.62 2oppB1 ARG 307 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2oppB1 ARG 307 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 2oppB1 GLU 308 H -0.05 0.31 -0.25 -0.55 8.60 8.06 2oppB1 GLU 308 HA -0.04 0.03 0.45 -0.75 4.29 3.97 2oppB1 GLU 308 HB2 -0.04 0.09 0.17 -0.04 2.09 2.26 2oppB1 GLU 308 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 2oppB1 GLU 308 HG2 -0.02 0.15 0.10 -0.04 2.34 2.52 2oppB1 GLU 308 HG3 -0.02 -0.08 0.03 -0.04 2.34 2.24 2oppB1 ILE 309 H -0.11 0.41 -0.12 -0.55 8.25 7.89 2oppB1 ILE 309 HA -0.11 -0.01 0.41 -0.75 4.18 3.71 2oppB1 ILE 309 HB -0.22 0.12 0.11 -0.04 1.89 1.86 2oppB1 ILE 309 HG12 -0.06 -0.07 0.02 -0.04 1.49 1.34 2oppB1 ILE 309 HG13 -0.08 0.19 0.12 -0.04 1.21 1.39 2oppB1 ILE 309 HG23 -0.20 -0.03 -0.06 -0.04 0.93 0.61 2oppB1 ILE 309 HD13 -0.07 -0.07 -0.18 -0.04 0.88 0.53 2oppB1 LEU 310 H -0.24 0.37 -0.33 -0.55 8.37 7.63 2oppB1 LEU 310 HA -0.71 0.08 0.54 -0.75 4.35 3.51 2oppB1 LEU 310 HB2 -0.15 0.10 0.04 -0.04 1.64 1.59 2oppB1 LEU 310 HB3 -0.19 0.01 0.11 -0.04 1.64 1.52 2oppB1 LEU 310 HG -0.30 0.19 0.03 -0.04 1.64 1.52 2oppB1 LEU 310 HD13 -0.10 -0.05 -0.17 -0.04 0.93 0.58 2oppB1 LEU 310 HD23 -0.72 -0.02 -0.04 -0.04 0.89 0.07 2oppB1 LYS 311 H -0.10 0.32 -0.27 -0.55 8.42 7.82 2oppB1 LYS 311 HA -0.01 0.02 0.36 -0.75 4.32 3.93 2oppB1 LYS 311 HB2 -0.02 0.08 0.11 -0.04 1.87 2.00 2oppB1 LYS 311 HB3 0.00 -0.10 0.12 -0.04 1.79 1.76 2oppB1 LYS 311 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 2oppB1 LYS 311 HG3 -0.04 0.18 0.23 -0.04 1.46 1.79 2oppB1 LYS 311 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.65 2oppB1 LYS 311 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 2oppB1 LYS 311 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2oppB1 LYS 311 HE3 -0.01 -0.02 -0.21 -0.04 2.99 2.70 2oppB1 GLU 312 H -0.04 0.28 -0.51 -0.55 8.60 7.79 2oppB1 GLU 312 HA 0.07 0.16 0.90 -0.75 4.29 4.67 2oppB1 GLU 312 HB2 0.06 -0.02 0.00 -0.04 2.09 2.09 2oppB1 GLU 312 HB3 0.12 0.08 0.03 -0.04 1.99 2.18 2oppB1 GLU 312 HG2 0.05 0.02 -0.39 -0.04 2.34 1.98 2oppB1 GLU 312 HG3 0.07 -0.09 -0.07 -0.04 2.34 2.22 2oppB1 PRO 313 HA 0.21 0.05 0.57 -0.51 4.44 4.75 2oppB1 PRO 313 HB2 0.08 0.12 -0.03 -0.04 2.28 2.41 2oppB1 PRO 313 HB3 0.11 0.00 0.06 -0.04 2.02 2.15 2oppB1 PRO 313 HG2 0.10 -0.00 0.08 -0.04 2.03 2.17 2oppB1 PRO 313 HG3 0.10 0.02 0.06 -0.04 2.03 2.16 2oppB1 PRO 313 HD2 0.09 0.06 0.25 -0.04 3.68 4.04 2oppB1 PRO 313 HD3 0.09 0.18 0.05 -0.04 3.65 3.94 2oppB1 VAL 314 H -0.06 0.07 0.17 -0.55 8.24 7.87 2oppB1 VAL 314 HA -0.13 0.00 0.37 -0.75 4.13 3.62 2oppB1 VAL 314 HB -0.68 -0.04 0.17 -0.04 2.12 1.52 2oppB1 VAL 314 HG13 -0.18 0.07 -0.08 -0.04 0.97 0.73 2oppB1 VAL 314 HG23 -0.39 0.01 0.01 -0.04 0.95 0.53 2oppB1 HIS 315 H -0.18 0.04 0.17 -0.55 8.41 7.89 2oppB1 HIS 315 HA -0.05 0.09 0.44 -0.75 4.63 4.36 2oppB1 HIS 315 HB2 -0.01 -0.01 0.03 -0.04 3.26 3.23 2oppB1 HIS 315 HB3 0.01 -0.08 0.12 -0.04 3.20 3.21 2oppB1 HIS 315 HD2 0.02 0.17 -0.01 -0.04 6.97 7.11 2oppB1 HIS 315 HE1 0.03 -0.04 0.01 -0.04 7.75 7.70 2oppB1 GLY 316 H -0.03 0.09 0.13 -0.55 8.43 8.08 2oppB1 GLY 316 HA2 0.04 -0.04 0.30 -0.51 4.01 3.80 2oppB1 GLY 316 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 2oppB1 VAL 317 H -0.44 0.15 -0.23 -0.55 8.24 7.17 2oppB1 VAL 317 HA -0.19 0.14 0.92 -0.75 4.13 4.26 2oppB1 VAL 317 HB -0.07 -0.00 -0.16 -0.04 2.12 1.85 2oppB1 VAL 317 HG13 -0.08 0.02 -0.17 -0.04 0.97 0.69 2oppB1 VAL 317 HG23 -0.09 0.04 0.06 -0.04 0.95 0.92 2oppB1 TYR 318 H -0.04 0.24 0.07 -0.55 8.29 8.01 2oppB1 TYR 318 HA 0.10 0.19 0.92 -0.75 4.56 5.02 2oppB1 TYR 318 HB2 0.02 -0.02 -0.03 -0.04 3.06 2.99 2oppB1 TYR 318 HB3 0.06 0.05 0.00 -0.04 2.98 3.06 2oppB1 TYR 318 HD2 0.04 0.06 -0.09 -0.04 7.15 7.13 2oppB1 TYR 318 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 2oppB1 TYR 319 H 0.33 0.17 0.13 -0.55 8.29 8.37 2oppB1 TYR 319 HA -0.08 0.10 0.69 -0.75 4.56 4.51 2oppB1 TYR 319 HB2 -0.22 0.02 -0.00 -0.04 3.06 2.82 2oppB1 TYR 319 HB3 0.14 0.00 0.11 -0.04 2.98 3.20 2oppB1 TYR 319 HD2 -0.34 -0.04 -0.19 -0.04 7.15 6.53 2oppB1 TYR 319 HE2 -0.12 -0.01 -0.14 -0.04 6.85 6.54 2oppB1 ASP 320 H -0.55 0.23 0.13 -0.55 8.40 7.66 2oppB1 ASP 320 HA -0.19 0.27 0.93 -0.75 4.63 4.88 2oppB1 ASP 320 HB2 -0.14 -0.11 0.02 -0.04 2.71 2.44 2oppB1 ASP 320 HB3 -0.09 0.06 -0.01 -0.04 2.70 2.62 2oppB1 PRO 321 HA -0.11 0.15 0.35 -0.51 4.44 4.32 2oppB1 PRO 321 HB2 0.04 -0.02 0.00 -0.04 2.28 2.26 2oppB1 PRO 321 HB3 0.14 0.09 0.08 -0.04 2.02 2.29 2oppB1 PRO 321 HG2 0.16 0.02 0.06 -0.04 2.03 2.23 2oppB1 PRO 321 HG3 0.53 0.12 0.03 -0.04 2.03 2.66 2oppB1 PRO 321 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 2oppB1 PRO 321 HD3 0.03 0.25 0.16 -0.04 3.65 4.06 2oppB1 SER 322 H -0.14 -0.03 -0.57 -0.55 8.46 7.18 2oppB1 SER 322 HA -0.03 0.09 0.36 -0.75 4.49 4.15 2oppB1 SER 322 HB2 -0.08 -0.01 -0.03 -0.04 3.95 3.79 2oppB1 SER 322 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.88 2oppB1 LYS 323 H -0.21 0.40 -0.21 -0.55 8.42 7.85 2oppB1 LYS 323 HA -0.09 0.18 1.04 -0.75 4.32 4.70 2oppB1 LYS 323 HB2 -0.16 -0.00 0.05 -0.04 1.87 1.71 2oppB1 LYS 323 HB3 -0.11 0.07 0.10 -0.04 1.79 1.80 2oppB1 LYS 323 HG2 -0.07 -0.00 0.01 -0.04 1.46 1.36 2oppB1 LYS 323 HG3 -0.07 0.09 -0.11 -0.04 1.46 1.33 2oppB1 LYS 323 HD2 -0.06 -0.02 -0.09 -0.04 1.69 1.48 2oppB1 LYS 323 HD3 -0.10 -0.09 -0.16 -0.04 1.68 1.28 2oppB1 LYS 323 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.82 2oppB1 LYS 323 HE3 -0.10 0.04 -0.02 -0.04 2.99 2.87 2oppB1 ASP 324 H -0.09 0.06 0.14 -0.55 8.40 7.96 2oppB1 ASP 324 HA -0.09 0.12 0.51 -0.75 4.63 4.41 2oppB1 ASP 324 HB2 -0.10 -0.03 0.11 -0.04 2.71 2.65 2oppB1 ASP 324 HB3 -0.12 0.02 -0.08 -0.04 2.70 2.47 2oppB1 LEU 325 H -0.14 0.17 0.15 -0.55 8.37 8.00 2oppB1 LEU 325 HA -0.28 0.18 0.70 -0.75 4.35 4.19 2oppB1 LEU 325 HB2 -0.14 0.04 0.04 -0.04 1.64 1.53 2oppB1 LEU 325 HB3 -0.23 -0.11 0.02 -0.04 1.64 1.27 2oppB1 LEU 325 HG -0.46 -0.02 -0.11 -0.04 1.64 1.01 2oppB1 LEU 325 HD13 -0.51 0.02 -0.15 -0.04 0.93 0.26 2oppB1 LEU 325 HD23 -0.13 0.01 -0.17 -0.04 0.89 0.55 2oppB1 ILE 326 H -0.47 0.78 0.35 -0.55 8.25 8.37 2oppB1 ILE 326 HA -0.34 0.17 0.97 -0.75 4.18 4.22 2oppB1 ILE 326 HB -1.23 -0.03 -0.01 -0.04 1.89 0.58 2oppB1 ILE 326 HG12 -0.31 0.16 -0.09 -0.04 1.49 1.20 2oppB1 ILE 326 HG13 -0.20 -0.04 -0.10 -0.04 1.21 0.83 2oppB1 ILE 326 HG23 -0.23 -0.02 -0.12 -0.04 0.93 0.52 2oppB1 ILE 326 HD13 -0.18 -0.01 -0.27 -0.04 0.88 0.39 2oppB1 ALA 327 H -0.35 0.76 0.35 -0.55 8.40 8.61 2oppB1 ALA 327 HA -0.19 0.39 1.04 -0.75 4.34 4.82 2oppB1 ALA 327 HB3 -0.61 -0.01 -0.11 -0.04 1.41 0.64 2oppB1 GLU 328 H 0.07 0.41 0.29 -0.55 8.60 8.82 2oppB1 GLU 328 HA 0.07 0.20 1.07 -0.75 4.29 4.88 2oppB1 GLU 328 HB2 0.12 -0.01 -0.08 -0.04 2.09 2.08 2oppB1 GLU 328 HB3 0.10 0.03 0.04 -0.04 1.99 2.13 2oppB1 GLU 328 HG2 0.11 0.00 -0.24 -0.04 2.34 2.18 2oppB1 GLU 328 HG3 0.30 0.03 -0.11 -0.04 2.34 2.52 2oppB1 ILE 329 H 0.11 0.38 0.27 -0.55 8.25 8.46 2oppB1 ILE 329 HA 0.22 0.33 1.10 -0.75 4.18 5.08 2oppB1 ILE 329 HB 0.10 -0.04 0.09 -0.04 1.89 2.00 2oppB1 ILE 329 HG12 0.18 0.07 -0.21 -0.04 1.49 1.48 2oppB1 ILE 329 HG13 0.19 -0.08 -0.51 -0.04 1.21 0.77 2oppB1 ILE 329 HG23 0.27 -0.01 -0.15 -0.04 0.93 1.00 2oppB1 ILE 329 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.63 2oppB1 GLN 330 H 0.24 0.80 0.36 -0.55 8.47 9.32 2oppB1 GLN 330 HA 0.16 0.13 0.99 -0.75 4.36 4.89 2oppB1 GLN 330 HB2 0.10 0.02 -0.01 -0.04 2.15 2.21 2oppB1 GLN 330 HB3 0.06 0.02 -0.05 -0.04 2.02 2.00 2oppB1 GLN 330 HG2 0.09 -0.02 -0.24 -0.04 2.40 2.19 2oppB1 GLN 330 HG3 0.09 0.03 -0.26 -0.04 2.39 2.21 2oppB1 GLN 330 HE21 -0.15 0.04 -0.25 -0.04 6.97 6.57 2oppB1 GLN 330 HE22 0.07 -0.05 -0.26 -0.04 7.69 7.41 2oppB1 LYS 331 H 0.05 0.15 0.18 -0.55 8.42 8.24 2oppB1 LYS 331 HA -0.76 0.15 0.79 -0.75 4.32 3.74 2oppB1 LYS 331 HB2 -0.15 0.05 0.16 -0.04 1.87 1.88 2oppB1 LYS 331 HB3 -0.22 0.00 0.19 -0.04 1.79 1.71 2oppB1 LYS 331 HG2 -0.78 -0.22 0.06 -0.04 1.46 0.47 2oppB1 LYS 331 HG3 -2.00 0.05 0.06 -0.04 1.46 -0.47 2oppB1 LYS 331 HD2 -0.13 0.05 0.05 -0.04 1.69 1.63 2oppB1 LYS 331 HD3 -0.21 0.01 0.04 -0.04 1.68 1.48 2oppB1 LYS 331 HE2 -0.32 -0.09 0.03 -0.04 2.99 2.56 2oppB1 LYS 331 HE3 -0.17 -0.01 0.02 -0.04 2.99 2.80 2oppB1 GLN 332 H -0.50 0.84 0.46 -0.55 8.47 8.72 2oppB1 GLN 332 HA -0.12 0.12 0.73 -0.75 4.36 4.34 2oppB1 GLN 332 HB2 -0.12 0.09 -0.29 -0.04 2.15 1.79 2oppB1 GLN 332 HB3 -0.06 -0.06 0.07 -0.04 2.02 1.93 2oppB1 GLN 332 HG2 0.03 -0.03 -0.25 -0.04 2.40 2.11 2oppB1 GLN 332 HG3 0.04 0.03 -0.23 -0.04 2.39 2.18 2oppB1 GLN 332 HE21 0.06 0.03 -0.11 -0.04 6.97 6.91 2oppB1 GLN 332 HE22 0.07 -0.06 -0.26 -0.04 7.69 7.39 2oppB1 GLY 333 H -0.41 -0.04 -0.17 -0.55 8.43 7.27 2oppB1 GLY 333 HA2 -0.22 -0.07 0.35 -0.51 4.01 3.56 2oppB1 GLY 333 HA3 -0.15 0.13 0.39 -0.51 4.01 3.86 2oppB1 GLN 334 H -0.10 0.09 0.15 -0.55 8.47 8.06 2oppB1 GLN 334 HA -0.06 0.00 0.36 -0.75 4.36 3.91 2oppB1 GLN 334 HB2 -0.06 0.18 -0.23 -0.04 2.15 2.00 2oppB1 GLN 334 HB3 -0.04 0.03 0.20 -0.04 2.02 2.17 2oppB1 GLN 334 HG2 -0.05 -0.08 0.06 -0.04 2.40 2.28 2oppB1 GLN 334 HG3 -0.04 0.04 -0.01 -0.04 2.39 2.34 2oppB1 GLN 334 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 2oppB1 GLN 334 HE22 -0.04 -0.05 0.07 -0.04 7.69 7.63 2oppB1 GLY 335 H -0.09 -0.02 -0.19 -0.55 8.43 7.59 2oppB1 GLY 335 HA2 0.09 -0.04 0.22 -0.51 4.01 3.77 2oppB1 GLY 335 HA3 0.03 0.07 0.40 -0.51 4.01 4.01 2oppB1 GLN 336 H -0.23 0.36 -0.43 -0.55 8.47 7.62 2oppB1 GLN 336 HA 0.14 0.34 1.25 -0.75 4.36 5.33 2oppB1 GLN 336 HB2 -0.08 0.18 -0.03 -0.04 2.15 2.17 2oppB1 GLN 336 HB3 0.02 -0.00 -0.03 -0.04 2.02 1.97 2oppB1 GLN 336 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 2oppB1 GLN 336 HG3 0.00 -0.01 -0.35 -0.04 2.39 1.99 2oppB1 GLN 336 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.83 2oppB1 GLN 336 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 2oppB1 TRP 337 H 0.41 0.78 0.46 -0.55 7.97 9.07 2oppB1 TRP 337 HA 0.10 0.14 1.09 -0.75 4.62 5.20 2oppB1 TRP 337 HB2 0.24 -0.02 -0.05 -0.04 3.23 3.36 2oppB1 TRP 337 HB3 0.14 0.08 0.07 -0.04 3.23 3.48 2oppB1 TRP 337 HD1 0.25 0.22 -0.30 -0.04 7.22 7.35 2oppB1 TRP 337 HE1 0.12 -0.04 -0.28 -0.04 10.20 9.96 2oppB1 TRP 337 HE3 0.08 0.13 -0.36 -0.04 7.59 7.39 2oppB1 TRP 337 HZ2 0.06 -0.08 -0.02 -0.04 7.44 7.37 2oppB1 TRP 337 HZ3 0.05 0.05 -0.08 -0.04 7.13 7.11 2oppB1 TRP 337 HH2 0.07 -0.04 -0.03 -0.04 7.19 7.14 2oppB1 THR 338 H 0.30 0.46 0.38 -0.55 8.28 8.87 2oppB1 THR 338 HA 0.15 0.29 1.06 -0.75 4.39 5.14 2oppB1 THR 338 HB -0.00 0.16 0.15 -0.04 4.32 4.59 2oppB1 THR 338 HG23 0.11 0.02 -0.14 -0.04 1.22 1.17 2oppB1 TYR 339 H -0.23 0.55 0.30 -0.55 8.29 8.37 2oppB1 TYR 339 HA 0.01 0.22 0.86 -0.75 4.56 4.90 2oppB1 TYR 339 HB2 0.05 0.08 0.03 -0.04 3.06 3.18 2oppB1 TYR 339 HB3 0.10 -0.05 -0.27 -0.04 2.98 2.71 2oppB1 TYR 339 HD2 0.08 0.02 -0.48 -0.04 7.15 6.72 2oppB1 TYR 339 HE2 0.06 0.12 -0.22 -0.04 6.85 6.76 2oppB1 GLN 340 H 0.18 0.46 0.37 -0.55 8.47 8.93 2oppB1 GLN 340 HA 0.07 0.24 1.04 -0.75 4.36 4.96 2oppB1 GLN 340 HB2 0.15 -0.10 -0.01 -0.04 2.15 2.15 2oppB1 GLN 340 HB3 0.14 0.05 0.11 -0.04 2.02 2.28 2oppB1 GLN 340 HG2 -0.17 0.02 -0.08 -0.04 2.40 2.13 2oppB1 GLN 340 HG3 -0.21 0.24 -0.30 -0.04 2.39 2.08 2oppB1 GLN 340 HE21 -0.41 -0.04 -0.30 -0.04 6.97 6.18 2oppB1 GLN 340 HE22 -0.52 0.16 -0.24 -0.04 7.69 7.06 2oppB1 ILE 341 H 0.16 0.81 0.42 -0.55 8.25 9.10 2oppB1 ILE 341 HA -0.10 0.40 1.09 -0.75 4.18 4.82 2oppB1 ILE 341 HB 0.18 -0.08 0.12 -0.04 1.89 2.07 2oppB1 ILE 341 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.33 2oppB1 ILE 341 HG13 0.27 -0.12 -0.44 -0.04 1.21 0.89 2oppB1 ILE 341 HG23 -0.23 0.01 -0.13 -0.04 0.93 0.54 2oppB1 ILE 341 HD13 0.28 0.00 -0.14 -0.04 0.88 0.99 2oppB1 TYR 342 H -0.47 0.68 0.35 -0.55 8.29 8.29 2oppB1 TYR 342 HA -0.10 0.13 0.68 -0.75 4.56 4.52 2oppB1 TYR 342 HB2 -0.05 0.14 -0.13 -0.04 3.06 2.98 2oppB1 TYR 342 HB3 -0.01 -0.01 -0.42 -0.04 2.98 2.49 2oppB1 TYR 342 HD2 -0.04 -0.02 -0.66 -0.04 7.15 6.38 2oppB1 TYR 342 HE2 -0.04 0.01 -0.25 -0.04 6.85 6.52 2oppB1 GLN 343 H 0.08 0.15 0.22 -0.55 8.47 8.38 2oppB1 GLN 343 HA -0.16 0.26 1.00 -0.75 4.36 4.71 2oppB1 GLN 343 HB2 -0.08 -0.01 0.09 -0.04 2.15 2.11 2oppB1 GLN 343 HB3 -0.12 -0.00 0.07 -0.04 2.02 1.92 2oppB1 GLN 343 HG2 -0.23 0.16 -0.14 -0.04 2.40 2.15 2oppB1 GLN 343 HG3 -0.18 -0.08 -0.16 -0.04 2.39 1.93 2oppB1 GLN 343 HE21 -0.78 0.16 -0.04 -0.04 6.97 6.28 2oppB1 GLN 343 HE22 -0.30 0.07 -0.28 -0.04 7.69 7.15 2oppB1 GLU 344 H 0.09 0.13 0.22 -0.55 8.60 8.49 2oppB1 GLU 344 HA 0.02 0.17 0.78 -0.75 4.29 4.51 2oppB1 GLU 344 HB2 -0.01 0.05 0.10 -0.04 2.09 2.18 2oppB1 GLU 344 HB3 -0.02 0.02 0.09 -0.04 1.99 2.05 2oppB1 GLU 344 HG2 -0.02 -0.11 -0.06 -0.04 2.34 2.11 2oppB1 GLU 344 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 2oppB1 PRO 345 HA -0.82 -0.02 0.30 -0.51 4.44 3.39 2oppB1 PRO 345 HB2 -1.25 0.06 -0.04 -0.04 2.28 1.00 2oppB1 PRO 345 HB3 -0.51 0.01 0.06 -0.04 2.02 1.54 2oppB1 PRO 345 HG2 -0.29 0.06 0.03 -0.04 2.03 1.78 2oppB1 PRO 345 HG3 -0.24 0.03 0.04 -0.04 2.03 1.82 2oppB1 PRO 345 HD2 -0.07 0.10 0.20 -0.04 3.68 3.87 2oppB1 PRO 345 HD3 -0.06 0.14 0.10 -0.04 3.65 3.79 2oppB1 PHE 346 H -0.44 0.10 0.06 -0.55 8.34 7.51 2oppB1 PHE 346 HA -0.11 -0.01 0.34 -0.75 4.62 4.09 2oppB1 PHE 346 HB2 -0.13 0.30 0.09 -0.04 3.15 3.37 2oppB1 PHE 346 HB3 -0.18 0.01 0.05 -0.04 3.06 2.89 2oppB1 PHE 346 HD2 -0.06 0.06 -0.08 -0.04 7.28 7.16 2oppB1 PHE 346 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 2oppB1 PHE 346 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.25 2oppB1 LYS 347 H -0.06 0.40 -0.76 -0.55 8.42 7.44 2oppB1 LYS 347 HA -0.02 0.20 0.75 -0.75 4.32 4.49 2oppB1 LYS 347 HB2 0.01 -0.13 0.27 -0.04 1.87 1.99 2oppB1 LYS 347 HB3 -0.02 0.00 0.10 -0.04 1.79 1.84 2oppB1 LYS 347 HG2 -0.00 0.30 -0.10 -0.04 1.46 1.61 2oppB1 LYS 347 HG3 -0.01 -0.11 0.02 -0.04 1.46 1.32 2oppB1 LYS 347 HD2 -0.04 0.03 -0.04 -0.04 1.69 1.60 2oppB1 LYS 347 HD3 -0.03 0.05 -0.23 -0.04 1.68 1.43 2oppB1 LYS 347 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2oppB1 LYS 347 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2oppB1 ASN 348 H 0.04 0.24 -0.16 -0.55 8.53 8.10 2oppB1 ASN 348 HA 0.16 0.10 0.60 -0.75 4.76 4.87 2oppB1 ASN 348 HB2 0.12 0.02 0.02 -0.04 2.88 3.00 2oppB1 ASN 348 HB3 0.15 0.08 -0.00 -0.04 2.79 2.97 2oppB1 ASN 348 HD21 0.27 -0.05 -0.06 -0.04 7.03 7.15 2oppB1 ASN 348 HD22 0.18 0.07 -0.02 -0.04 7.74 7.93 2oppB1 LEU 349 H 0.09 0.71 0.49 -0.55 8.37 9.11 2oppB1 LEU 349 HA 0.13 0.13 0.59 -0.75 4.35 4.44 2oppB1 LEU 349 HB2 -0.07 -0.02 -0.03 -0.04 1.64 1.48 2oppB1 LEU 349 HB3 0.30 -0.01 -0.01 -0.04 1.64 1.87 2oppB1 LEU 349 HG -0.04 0.01 -0.03 -0.04 1.64 1.54 2oppB1 LEU 349 HD13 -0.40 -0.02 -0.13 -0.04 0.93 0.33 2oppB1 LEU 349 HD23 0.08 0.02 -0.27 -0.04 0.89 0.67 2oppB1 LYS 350 H 0.17 0.29 0.21 -0.55 8.42 8.54 2oppB1 LYS 350 HA 0.17 0.14 0.47 -0.75 4.32 4.35 2oppB1 LYS 350 HB2 0.41 0.16 -0.27 -0.04 1.87 2.12 2oppB1 LYS 350 HB3 0.36 -0.11 -0.09 -0.04 1.79 1.91 2oppB1 LYS 350 HG2 0.16 -0.06 -0.20 -0.04 1.46 1.32 2oppB1 LYS 350 HG3 0.16 0.10 0.02 -0.04 1.46 1.69 2oppB1 LYS 350 HD2 0.10 0.02 -0.11 -0.04 1.69 1.67 2oppB1 LYS 350 HD3 0.19 -0.08 -0.16 -0.04 1.68 1.59 2oppB1 LYS 350 HE2 0.10 0.15 -0.07 -0.04 2.99 3.13 2oppB1 LYS 350 HE3 -0.20 -0.06 -0.09 -0.04 2.99 2.61 2oppB1 THR 351 H 0.06 0.31 0.16 -0.55 8.28 8.27 2oppB1 THR 351 HA -0.13 0.17 0.91 -0.75 4.39 4.58 2oppB1 THR 351 HB -0.01 0.14 0.20 -0.04 4.32 4.60 2oppB1 THR 351 HG23 0.12 -0.06 -0.11 -0.04 1.22 1.14 2oppB1 GLY 352 H -1.10 0.40 0.26 -0.55 8.43 7.44 2oppB1 GLY 352 HA2 -0.17 0.22 0.93 -0.51 4.01 4.48 2oppB1 GLY 352 HA3 -0.50 0.01 0.37 -0.51 4.01 3.38 2oppB1 LYS 353 H 0.09 0.28 0.25 -0.55 8.42 8.49 2oppB1 LYS 353 HA 0.17 0.25 1.00 -0.75 4.32 4.99 2oppB1 LYS 353 HB2 0.10 -0.01 0.03 -0.04 1.87 1.94 2oppB1 LYS 353 HB3 0.14 -0.07 0.10 -0.04 1.79 1.92 2oppB1 LYS 353 HG2 0.09 0.08 0.16 -0.04 1.46 1.74 2oppB1 LYS 353 HG3 0.05 0.04 -0.22 -0.04 1.46 1.29 2oppB1 LYS 353 HD2 0.07 0.01 -0.03 -0.04 1.69 1.70 2oppB1 LYS 353 HD3 0.08 -0.06 -0.00 -0.04 1.68 1.66 2oppB1 LYS 353 HE2 0.08 0.03 0.05 -0.04 2.99 3.11 2oppB1 LYS 353 HE3 0.08 0.15 0.01 -0.04 2.99 3.18 2oppB1 TYR 354 H 0.33 0.52 0.33 -0.55 8.29 8.92 2oppB1 TYR 354 HA 0.17 0.10 0.57 -0.75 4.56 4.65 2oppB1 TYR 354 HB2 0.20 0.14 -0.17 -0.04 3.06 3.18 2oppB1 TYR 354 HB3 0.24 -0.08 -0.07 -0.04 2.98 3.03 2oppB1 TYR 354 HD2 0.09 0.01 -0.14 -0.04 7.15 7.08 2oppB1 TYR 354 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 2oppB1 ALA 355 H -0.47 0.33 0.20 -0.55 8.40 7.91 2oppB1 ALA 355 HA 0.05 0.40 0.79 -0.75 4.34 4.83 2oppB1 ALA 355 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38 2oppB1 ARG 356 H -0.00 0.30 0.14 -0.55 8.46 8.35 2oppB1 ARG 356 HA -0.01 0.03 0.28 -0.75 4.34 3.88 2oppB1 ARG 356 HB2 -0.05 -0.02 -0.35 -0.04 1.90 1.43 2oppB1 ARG 356 HB3 -0.06 0.08 0.12 -0.04 1.80 1.90 2oppB1 ARG 356 HG2 -0.01 -0.00 -0.00 -0.04 1.67 1.61 2oppB1 ARG 356 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 2oppB1 ARG 356 HD2 0.01 -0.03 0.11 -0.04 3.22 3.27 2oppB1 ARG 356 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 2oppB1 THR 362 HA -0.06 -0.02 0.21 -0.75 4.39 3.77 2oppB1 THR 362 HB -0.08 -0.11 -0.15 -0.04 4.32 3.93 2oppB1 THR 362 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.10 2oppB1 ASN 363 H -0.11 0.10 0.09 -0.55 8.53 8.06 2oppB1 ASN 363 HA 0.00 0.25 0.82 -0.75 4.76 5.08 2oppB1 ASN 363 HB2 -0.06 -0.05 0.13 -0.04 2.88 2.86 2oppB1 ASN 363 HB3 -0.07 0.16 -0.12 -0.04 2.79 2.72 2oppB1 ASN 363 HD21 0.06 0.07 -0.02 -0.04 7.03 7.11 2oppB1 ASN 363 HD22 -0.07 0.11 -0.05 -0.04 7.74 7.68 2oppB1 ASP 364 H 0.07 0.20 0.13 -0.55 8.40 8.25 2oppB1 ASP 364 HA 0.40 0.09 0.33 -0.75 4.63 4.70 2oppB1 ASP 364 HB2 0.13 -0.04 0.16 -0.04 2.71 2.92 2oppB1 ASP 364 HB3 0.29 0.08 -0.04 -0.04 2.70 2.98 2oppB1 VAL 365 H 0.06 0.09 -0.15 -0.55 8.24 7.69 2oppB1 VAL 365 HA 0.19 0.08 0.36 -0.75 4.13 4.00 2oppB1 VAL 365 HB 0.12 -0.01 0.00 -0.04 2.12 2.19 2oppB1 VAL 365 HG13 0.29 0.03 -0.21 -0.04 0.97 1.04 2oppB1 VAL 365 HG23 0.15 0.00 -0.03 -0.04 0.95 1.03 2oppB1 LYS 366 H -0.23 0.02 -0.26 -0.55 8.42 7.40 2oppB1 LYS 366 HA -1.07 0.10 0.28 -0.75 4.32 2.88 2oppB1 LYS 366 HB2 -1.13 -0.03 0.07 -0.04 1.87 0.74 2oppB1 LYS 366 HB3 -0.36 -0.10 0.10 -0.04 1.79 1.39 2oppB1 LYS 366 HG2 -0.35 0.05 -0.16 -0.04 1.46 0.96 2oppB1 LYS 366 HG3 -0.84 0.06 0.02 -0.04 1.46 0.66 2oppB1 LYS 366 HD2 -0.24 -0.06 0.04 -0.04 1.69 1.38 2oppB1 LYS 366 HD3 -0.16 -0.00 -0.00 -0.04 1.68 1.47 2oppB1 LYS 366 HE2 -0.07 0.03 0.06 -0.04 2.99 2.97 2oppB1 LYS 366 HE3 -0.11 0.05 0.02 -0.04 2.99 2.90 2oppB1 GLN 367 H -0.06 0.45 -0.26 -0.55 8.47 8.05 2oppB1 GLN 367 HA -0.01 0.09 0.36 -0.75 4.36 4.06 2oppB1 GLN 367 HB2 0.21 0.08 0.05 -0.04 2.15 2.45 2oppB1 GLN 367 HB3 0.10 -0.01 -0.14 -0.04 2.02 1.93 2oppB1 GLN 367 HG2 0.27 0.03 -0.12 -0.04 2.40 2.53 2oppB1 GLN 367 HG3 0.10 -0.03 -0.19 -0.04 2.39 2.23 2oppB1 GLN 367 HE21 0.14 -0.06 -0.22 -0.04 6.97 6.78 2oppB1 GLN 367 HE22 0.10 0.04 -0.39 -0.04 7.69 7.39 2oppB1 LEU 368 H -0.25 0.62 -0.02 -0.55 8.37 8.18 2oppB1 LEU 368 HA -0.78 -0.00 0.26 -0.75 4.35 3.07 2oppB1 LEU 368 HB2 -0.09 0.09 0.11 -0.04 1.64 1.71 2oppB1 LEU 368 HB3 0.35 0.03 -0.05 -0.04 1.64 1.93 2oppB1 LEU 368 HG -0.47 -0.00 -0.05 -0.04 1.64 1.08 2oppB1 LEU 368 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2oppB1 LEU 368 HD23 -0.37 -0.00 -0.03 -0.04 0.89 0.45 2oppB1 THR 369 H 0.04 0.57 -0.34 -0.55 8.28 8.00 2oppB1 THR 369 HA 0.49 0.01 0.34 -0.75 4.39 4.48 2oppB1 THR 369 HB 0.48 -0.04 0.03 -0.04 4.32 4.75 2oppB1 THR 369 HG23 0.01 0.14 -0.01 -0.04 1.22 1.32 2oppB1 GLU 370 H -0.18 0.44 -0.24 -0.55 8.60 8.07 2oppB1 GLU 370 HA -0.26 0.06 0.57 -0.75 4.29 3.90 2oppB1 GLU 370 HB2 -0.21 0.04 0.13 -0.04 2.09 2.01 2oppB1 GLU 370 HB3 -0.15 -0.03 0.03 -0.04 1.99 1.80 2oppB1 GLU 370 HG2 -0.17 -0.01 0.01 -0.04 2.34 2.13 2oppB1 GLU 370 HG3 -0.15 0.24 0.10 -0.04 2.34 2.49 2oppB1 ALA 371 H -0.57 0.65 -0.04 -0.55 8.40 7.89 2oppB1 ALA 371 HA -0.79 0.05 0.36 -0.75 4.34 3.20 2oppB1 ALA 371 HB3 -0.60 0.01 -0.05 -0.04 1.41 0.73 2oppB1 VAL 372 H -0.23 0.67 -0.14 -0.55 8.24 8.00 2oppB1 VAL 372 HA -0.29 0.00 0.21 -0.75 4.13 3.30 2oppB1 VAL 372 HB 0.17 0.07 0.08 -0.04 2.12 2.40 2oppB1 VAL 372 HG13 -0.25 -0.01 -0.20 -0.04 0.97 0.47 2oppB1 VAL 372 HG23 -0.41 0.03 -0.04 -0.04 0.95 0.49 2oppB1 GLN 373 H -0.12 0.39 -0.46 -0.55 8.47 7.73 2oppB1 GLN 373 HA 0.33 0.01 0.45 -0.75 4.36 4.40 2oppB1 GLN 373 HB2 -0.30 0.15 0.20 -0.04 2.15 2.16 2oppB1 GLN 373 HB3 -0.17 -0.07 0.03 -0.04 2.02 1.77 2oppB1 GLN 373 HG2 -1.37 -0.09 0.07 -0.04 2.40 0.97 2oppB1 GLN 373 HG3 -0.87 0.09 0.09 -0.04 2.39 1.66 2oppB1 GLN 373 HE21 -0.33 0.06 -0.13 -0.04 6.97 6.54 2oppB1 GLN 373 HE22 -0.30 0.70 -0.10 -0.04 7.69 7.95 2oppB1 LYS 374 H -0.07 0.70 -0.06 -0.55 8.42 8.44 2oppB1 LYS 374 HA 0.54 0.00 0.37 -0.75 4.32 4.48 2oppB1 LYS 374 HB2 0.07 0.08 0.12 -0.04 1.87 2.10 2oppB1 LYS 374 HB3 -0.07 0.02 0.09 -0.04 1.79 1.79 2oppB1 LYS 374 HG2 0.35 -0.04 0.04 -0.04 1.46 1.76 2oppB1 LYS 374 HG3 0.40 -0.01 -0.00 -0.04 1.46 1.81 2oppB1 LYS 374 HD2 -0.10 0.00 -0.33 -0.04 1.69 1.22 2oppB1 LYS 374 HD3 -0.05 0.00 -0.08 -0.04 1.68 1.51 2oppB1 LYS 374 HE2 0.36 -0.03 0.00 -0.04 2.99 3.27 2oppB1 LYS 374 HE3 0.15 -0.04 -0.04 -0.04 2.99 3.02 2oppB1 ILE 375 H -0.08 0.80 -0.14 -0.55 8.25 8.28 2oppB1 ILE 375 HA -0.26 0.04 0.37 -0.75 4.18 3.58 2oppB1 ILE 375 HB 0.17 0.10 -0.08 -0.04 1.89 2.05 2oppB1 ILE 375 HG12 -1.29 -0.04 -0.14 -0.04 1.49 -0.01 2oppB1 ILE 375 HG13 -0.40 0.18 -0.05 -0.04 1.21 0.91 2oppB1 ILE 375 HG23 -0.22 -0.02 -0.19 -0.04 0.93 0.46 2oppB1 ILE 375 HD13 -0.33 -0.03 -0.28 -0.04 0.88 0.19 2oppB1 THR 376 H 0.17 0.39 -0.38 -0.55 8.28 7.90 2oppB1 THR 376 HA -0.03 0.05 0.57 -0.75 4.39 4.23 2oppB1 THR 376 HB 0.02 0.08 0.18 -0.04 4.32 4.56 2oppB1 THR 376 HG23 -1.10 -0.04 -0.13 -0.04 1.22 -0.09 2oppB1 THR 377 H 0.26 0.73 -0.01 -0.55 8.28 8.71 2oppB1 THR 377 HA 0.20 -0.03 0.27 -0.75 4.39 4.08 2oppB1 THR 377 HB 0.72 0.02 0.09 -0.04 4.32 5.11 2oppB1 THR 377 HG23 0.05 0.10 -0.04 -0.04 1.22 1.28 2oppB1 GLU 378 H -0.12 0.21 -0.76 -0.55 8.60 7.38 2oppB1 GLU 378 HA -0.29 0.06 0.53 -0.75 4.29 3.84 2oppB1 GLU 378 HB2 -0.38 0.11 0.11 -0.04 2.09 1.88 2oppB1 GLU 378 HB3 -0.35 0.00 -0.08 -0.04 1.99 1.53 2oppB1 GLU 378 HG2 -1.51 0.00 -0.03 -0.04 2.34 0.76 2oppB1 GLU 378 HG3 -2.18 -0.03 -0.06 -0.04 2.34 0.04 2oppB1 SER 379 H -0.07 0.50 0.01 -0.55 8.46 8.35 2oppB1 SER 379 HA 0.18 -0.02 0.36 -0.75 4.49 4.25 2oppB1 SER 379 HB2 -0.03 0.09 0.20 -0.04 3.95 4.17 2oppB1 SER 379 HB3 0.28 -0.02 0.00 -0.04 3.93 4.15 2oppB1 ILE 380 H -0.21 0.52 -0.34 -0.55 8.25 7.67 2oppB1 ILE 380 HA -0.35 -0.06 0.16 -0.75 4.18 3.18 2oppB1 ILE 380 HB -0.31 0.09 -0.05 -0.04 1.89 1.58 2oppB1 ILE 380 HG12 -1.23 -0.04 -0.33 -0.04 1.49 -0.16 2oppB1 ILE 380 HG13 -0.57 0.12 -0.22 -0.04 1.21 0.50 2oppB1 ILE 380 HG23 -0.54 -0.00 -0.32 -0.04 0.93 0.02 2oppB1 ILE 380 HD13 -0.65 -0.03 -0.20 -0.04 0.88 -0.05 2oppB1 VAL 381 H -0.17 0.38 -0.30 -0.55 8.24 7.60 2oppB1 VAL 381 HA -0.18 -0.00 0.30 -0.75 4.13 3.48 2oppB1 VAL 381 HB 0.18 0.11 0.18 -0.04 2.12 2.55 2oppB1 VAL 381 HG13 -0.06 -0.03 -0.24 -0.04 0.97 0.61 2oppB1 VAL 381 HG23 -0.08 -0.02 -0.05 -0.04 0.95 0.76 2oppB1 ILE 382 H -0.28 0.72 -0.08 -0.55 8.25 8.06 2oppB1 ILE 382 HA -0.40 0.02 0.47 -0.75 4.18 3.52 2oppB1 ILE 382 HB -1.68 -0.01 0.04 -0.04 1.89 0.20 2oppB1 ILE 382 HG12 -0.20 -0.02 -0.03 -0.04 1.49 1.20 2oppB1 ILE 382 HG13 -0.09 0.06 0.02 -0.04 1.21 1.16 2oppB1 ILE 382 HG23 -1.78 -0.02 -0.14 -0.04 0.93 -1.05 2oppB1 ILE 382 HD13 -0.33 -0.02 -0.09 -0.04 0.88 0.41 2oppB1 TRP 383 H -0.17 0.78 0.05 -0.55 7.97 8.08 2oppB1 TRP 383 HA -0.09 0.19 0.95 -0.75 4.62 4.91 2oppB1 TRP 383 HB2 -0.29 -0.00 -0.04 -0.04 3.23 2.86 2oppB1 TRP 383 HB3 -0.81 -0.05 0.02 -0.04 3.23 2.34 2oppB1 TRP 383 HD1 -0.72 0.01 -0.07 -0.04 7.22 6.40 2oppB1 TRP 383 HE1 -0.08 -0.01 -0.07 -0.04 10.20 9.99 2oppB1 TRP 383 HE3 -0.15 0.06 0.04 -0.04 7.59 7.50 2oppB1 TRP 383 HZ2 0.02 0.10 -0.13 -0.04 7.44 7.38 2oppB1 TRP 383 HZ3 -0.09 -0.03 -0.10 -0.04 7.13 6.87 2oppB1 TRP 383 HH2 0.01 -0.03 -0.20 -0.04 7.19 6.93 2oppB1 GLY 384 H -0.18 0.38 0.08 -0.55 8.43 8.17 2oppB1 GLY 384 HA2 -0.29 0.12 0.35 -0.51 4.01 3.68 2oppB1 GLY 384 HA3 -0.61 0.07 0.50 -0.51 4.01 3.47 2oppB1 LYS 385 H -0.02 0.22 -0.30 -0.55 8.42 7.76 2oppB1 LYS 385 HA 0.09 0.16 0.82 -0.75 4.32 4.64 2oppB1 LYS 385 HB2 0.04 -0.04 -0.21 -0.04 1.87 1.62 2oppB1 LYS 385 HB3 0.06 -0.01 0.03 -0.04 1.79 1.83 2oppB1 LYS 385 HG2 0.10 0.05 -0.43 -0.04 1.46 1.14 2oppB1 LYS 385 HG3 0.14 0.01 -0.14 -0.04 1.46 1.44 2oppB1 LYS 385 HD2 0.11 -0.07 -0.07 -0.04 1.69 1.61 2oppB1 LYS 385 HD3 0.12 0.37 -0.35 -0.04 1.68 1.78 2oppB1 LYS 385 HE2 0.10 -0.06 -0.04 -0.04 2.99 2.94 2oppB1 LYS 385 HE3 0.01 0.16 -0.06 -0.04 2.99 3.06 2oppB1 THR 386 H 0.01 0.13 0.09 -0.55 8.28 7.97 2oppB1 THR 386 HA -0.21 0.16 0.69 -0.75 4.39 4.27 2oppB1 THR 386 HB -0.15 0.04 0.04 -0.04 4.32 4.22 2oppB1 THR 386 HG23 -0.29 -0.01 -0.11 -0.04 1.22 0.77 2oppB1 PRO 387 HA -0.19 0.17 0.73 -0.51 4.44 4.64 2oppB1 PRO 387 HB2 -0.51 0.07 -0.24 -0.04 2.28 1.55 2oppB1 PRO 387 HB3 -0.26 -0.01 -0.12 -0.04 2.02 1.58 2oppB1 PRO 387 HG2 -0.90 -0.01 -0.14 -0.04 2.03 0.93 2oppB1 PRO 387 HG3 -0.32 0.07 -0.10 -0.04 2.03 1.65 2oppB1 PRO 387 HD2 -0.07 0.01 0.20 -0.04 3.68 3.78 2oppB1 PRO 387 HD3 -0.12 0.20 0.20 -0.04 3.65 3.89 2oppB1 LYS 388 H -0.24 0.87 0.41 -0.55 8.42 8.90 2oppB1 LYS 388 HA -0.07 0.09 0.69 -0.75 4.32 4.28 2oppB1 LYS 388 HB2 -0.17 0.03 0.15 -0.04 1.87 1.85 2oppB1 LYS 388 HB3 -0.10 -0.03 -0.09 -0.04 1.79 1.52 2oppB1 LYS 388 HG2 -0.09 -0.03 -0.03 -0.04 1.46 1.27 2oppB1 LYS 388 HG3 -0.09 -0.04 -0.02 -0.04 1.46 1.28 2oppB1 LYS 388 HD2 -0.11 0.01 -0.05 -0.04 1.69 1.49 2oppB1 LYS 388 HD3 -0.11 -0.05 0.00 -0.04 1.68 1.48 2oppB1 LYS 388 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.81 2oppB1 LYS 388 HE3 -0.06 0.06 -0.01 -0.04 2.99 2.94 2oppB1 PHE 389 H 0.19 0.58 0.26 -0.55 8.34 8.81 2oppB1 PHE 389 HA -0.09 0.37 1.07 -0.75 4.62 5.21 2oppB1 PHE 389 HB2 -0.00 0.04 0.16 -0.04 3.15 3.31 2oppB1 PHE 389 HB3 -0.13 -0.07 -0.12 -0.04 3.06 2.70 2oppB1 PHE 389 HD2 -0.05 0.09 -0.10 -0.04 7.28 7.18 2oppB1 PHE 389 HE2 -0.07 -0.03 -0.11 -0.04 7.38 7.12 2oppB1 PHE 389 HZ -0.06 0.03 -0.13 -0.04 7.32 7.12 2oppB1 LYS 390 H 0.04 0.76 0.36 -0.55 8.42 9.03 2oppB1 LYS 390 HA -0.08 0.09 0.77 -0.75 4.32 4.35 2oppB1 LYS 390 HB2 0.02 0.02 0.19 -0.04 1.87 2.05 2oppB1 LYS 390 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.71 2oppB1 LYS 390 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.27 2oppB1 LYS 390 HG3 -0.04 0.03 -0.26 -0.04 1.46 1.16 2oppB1 LYS 390 HD2 0.07 -0.00 -0.14 -0.04 1.69 1.58 2oppB1 LYS 390 HD3 0.05 -0.03 -0.10 -0.04 1.68 1.56 2oppB1 LYS 390 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.86 2oppB1 LYS 390 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.83 2oppB1 LEU 391 H -0.29 0.64 0.26 -0.55 8.37 8.43 2oppB1 LEU 391 HA -0.10 0.23 0.89 -0.75 4.35 4.62 2oppB1 LEU 391 HB2 -0.54 -0.02 0.08 -0.04 1.64 1.12 2oppB1 LEU 391 HB3 -0.43 -0.02 -0.04 -0.04 1.64 1.11 2oppB1 LEU 391 HG -0.53 0.04 -0.15 -0.04 1.64 0.96 2oppB1 LEU 391 HD13 -1.96 -0.01 -0.12 -0.04 0.93 -1.20 2oppB1 LEU 391 HD23 -0.44 0.02 -0.17 -0.04 0.89 0.26 2oppB1 PRO 392 HA 0.08 0.37 0.80 -0.51 4.44 5.19 2oppB1 PRO 392 HB2 0.13 -0.07 0.22 -0.04 2.28 2.52 2oppB1 PRO 392 HB3 0.10 0.06 0.07 -0.04 2.02 2.22 2oppB1 PRO 392 HG2 0.30 -0.06 0.13 -0.04 2.03 2.36 2oppB1 PRO 392 HG3 0.26 0.11 0.05 -0.04 2.03 2.41 2oppB1 PRO 392 HD2 0.02 0.04 0.14 -0.04 3.68 3.84 2oppB1 PRO 392 HD3 0.07 0.33 0.25 -0.04 3.65 4.26 2oppB1 ILE 393 H 0.14 0.46 -0.07 -0.55 8.25 8.23 2oppB1 ILE 393 HA 0.12 0.03 0.48 -0.75 4.18 4.06 2oppB1 ILE 393 HB 0.17 0.13 -0.20 -0.04 1.89 1.95 2oppB1 ILE 393 HG12 0.14 0.20 -0.10 -0.04 1.49 1.69 2oppB1 ILE 393 HG13 0.17 -0.06 0.08 -0.04 1.21 1.37 2oppB1 ILE 393 HG23 0.13 -0.01 -0.27 -0.04 0.93 0.74 2oppB1 ILE 393 HD13 0.39 -0.02 -0.15 -0.04 0.88 1.06 2oppB1 GLN 394 H 0.07 0.12 0.12 -0.55 8.47 8.23 2oppB1 GLN 394 HA -0.04 0.11 0.51 -0.75 4.36 4.19 2oppB1 GLN 394 HB2 0.04 0.08 0.17 -0.04 2.15 2.39 2oppB1 GLN 394 HB3 0.04 -0.14 0.10 -0.04 2.02 1.98 2oppB1 GLN 394 HG2 0.01 -0.12 0.03 -0.04 2.40 2.27 2oppB1 GLN 394 HG3 0.01 0.08 0.09 -0.04 2.39 2.53 2oppB1 GLN 394 HE21 0.06 0.06 0.01 -0.04 6.97 7.06 2oppB1 GLN 394 HE22 0.06 -0.09 -0.00 -0.04 7.69 7.61 2oppB1 LYS 395 H -0.29 0.19 0.20 -0.55 8.42 7.98 2oppB1 LYS 395 HA -1.38 0.13 0.37 -0.75 4.32 2.69 2oppB1 LYS 395 HB2 -0.59 0.07 0.17 -0.04 1.87 1.48 2oppB1 LYS 395 HB3 -0.22 -0.05 0.14 -0.04 1.79 1.62 2oppB1 LYS 395 HG2 -0.31 -0.02 -0.23 -0.04 1.46 0.86 2oppB1 LYS 395 HG3 -0.72 0.04 0.03 -0.04 1.46 0.77 2oppB1 LYS 395 HD2 0.02 0.02 0.04 -0.04 1.69 1.72 2oppB1 LYS 395 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2oppB1 LYS 395 HE2 0.23 0.04 0.01 -0.04 2.99 3.23 2oppB1 LYS 395 HE3 0.17 0.04 0.01 -0.04 2.99 3.16 2oppB1 GLU 396 H -0.06 0.10 -0.10 -0.55 8.60 8.00 2oppB1 GLU 396 HA 0.08 0.13 0.38 -0.75 4.29 4.12 2oppB1 GLU 396 HB2 0.09 -0.05 0.03 -0.04 2.09 2.12 2oppB1 GLU 396 HB3 0.18 0.07 -0.00 -0.04 1.99 2.20 2oppB1 GLU 396 HG2 0.16 0.06 0.02 -0.04 2.34 2.54 2oppB1 GLU 396 HG3 0.29 0.05 0.02 -0.04 2.34 2.66 2oppB1 THR 397 H 0.05 0.10 -0.34 -0.55 8.28 7.54 2oppB1 THR 397 HA 0.25 0.09 0.46 -0.75 4.39 4.43 2oppB1 THR 397 HB 0.16 0.12 0.07 -0.04 4.32 4.63 2oppB1 THR 397 HG23 0.31 -0.00 -0.09 -0.04 1.22 1.39 2oppB1 TRP 398 H 0.10 0.40 -0.18 -0.55 7.97 7.75 2oppB1 TRP 398 HA 0.04 -0.01 0.41 -0.75 4.62 4.30 2oppB1 TRP 398 HB2 -0.10 -0.02 -0.02 -0.04 3.23 3.05 2oppB1 TRP 398 HB3 -0.41 0.11 0.11 -0.04 3.23 3.01 2oppB1 TRP 398 HD1 -0.73 0.03 -0.18 -0.04 7.22 6.30 2oppB1 TRP 398 HE1 -3.58 0.07 -0.11 -0.04 10.20 6.53 2oppB1 TRP 398 HE3 -0.04 -0.07 -0.09 -0.04 7.59 7.35 2oppB1 TRP 398 HZ2 -0.64 0.07 -0.09 -0.04 7.44 6.74 2oppB1 TRP 398 HZ3 -0.09 -0.05 -0.17 -0.04 7.13 6.78 2oppB1 TRP 398 HH2 -0.01 0.04 -0.20 -0.04 7.19 6.98 2oppB1 GLU 399 H -0.19 0.72 -0.00 -0.55 8.60 8.58 2oppB1 GLU 399 HA -0.24 0.03 0.28 -0.75 4.29 3.60 2oppB1 GLU 399 HB2 -0.97 -0.00 0.05 -0.04 2.09 1.12 2oppB1 GLU 399 HB3 -2.52 0.01 0.04 -0.04 1.99 -0.53 2oppB1 GLU 399 HG2 -0.53 0.14 0.00 -0.04 2.34 1.91 2oppB1 GLU 399 HG3 -1.43 -0.04 -0.03 -0.04 2.34 0.81 2oppB1 THR 400 H -0.13 0.28 -0.53 -0.55 8.28 7.35 2oppB1 THR 400 HA -0.14 0.10 0.61 -0.75 4.39 4.21 2oppB1 THR 400 HB -0.26 0.05 0.19 -0.04 4.32 4.25 2oppB1 THR 400 HG23 -1.25 -0.03 -0.14 -0.04 1.22 -0.24 2oppB1 TRP 401 H -0.08 0.46 0.04 -0.55 7.97 7.84 2oppB1 TRP 401 HA -0.26 0.23 1.08 -0.75 4.62 4.91 2oppB1 TRP 401 HB2 -0.06 0.04 0.03 -0.04 3.23 3.20 2oppB1 TRP 401 HB3 -0.14 -0.06 0.04 -0.04 3.23 3.03 2oppB1 TRP 401 HD1 0.02 0.13 0.09 -0.04 7.22 7.42 2oppB1 TRP 401 HE1 0.04 -0.03 -0.01 -0.04 10.20 10.15 2oppB1 TRP 401 HE3 -0.22 -0.01 0.03 -0.04 7.59 7.35 2oppB1 TRP 401 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.39 2oppB1 TRP 401 HZ3 -0.06 0.01 0.00 -0.04 7.13 7.05 2oppB1 TRP 401 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.14 2oppB1 TRP 402 H -0.30 0.74 0.12 -0.55 7.97 7.98 2oppB1 TRP 402 HA -0.53 0.00 0.29 -0.75 4.62 3.62 2oppB1 TRP 402 HB2 -1.24 -0.01 0.04 -0.04 3.23 1.97 2oppB1 TRP 402 HB3 -2.46 0.03 0.10 -0.04 3.23 0.86 2oppB1 TRP 402 HD1 -0.79 0.20 -0.03 -0.04 7.22 6.55 2oppB1 TRP 402 HE1 -0.55 0.03 -0.02 -0.04 10.20 9.62 2oppB1 TRP 402 HE3 -0.53 -0.06 -0.17 -0.04 7.59 6.80 2oppB1 TRP 402 HZ2 -1.22 0.01 -0.10 -0.04 7.44 6.09 2oppB1 TRP 402 HZ3 -2.32 0.04 -0.13 -0.04 7.13 4.68 2oppB1 TRP 402 HH2 -0.60 0.03 -0.17 -0.04 7.19 6.41 2oppB1 THR 403 H -1.29 0.18 -0.28 -0.55 8.28 6.34 2oppB1 THR 403 HA -0.95 0.08 0.40 -0.75 4.39 3.18 2oppB1 THR 403 HB -0.50 0.16 0.12 -0.04 4.32 4.06 2oppB1 THR 403 HG23 -1.96 -0.00 -0.01 -0.04 1.22 -0.79 2oppB1 GLU 404 H -0.41 0.33 -0.32 -0.55 8.60 7.66 2oppB1 GLU 404 HA -0.18 0.05 0.46 -0.75 4.29 3.86 2oppB1 GLU 404 HB2 -0.79 0.12 0.08 -0.04 2.09 1.45 2oppB1 GLU 404 HB3 -0.40 -0.04 0.09 -0.04 1.99 1.60 2oppB1 GLU 404 HG2 -0.23 0.02 0.09 -0.04 2.34 2.18 2oppB1 GLU 404 HG3 0.17 -0.06 0.07 -0.04 2.34 2.48 2oppB1 TYR 405 H -0.14 0.27 -0.32 -0.55 8.29 7.56 2oppB1 TYR 405 HA -0.04 0.22 0.96 -0.75 4.56 4.95 2oppB1 TYR 405 HB2 0.01 0.04 -0.04 -0.04 3.06 3.02 2oppB1 TYR 405 HB3 -0.04 -0.00 0.06 -0.04 2.98 2.96 2oppB1 TYR 405 HD2 -0.02 0.11 -0.17 -0.04 7.15 7.03 2oppB1 TYR 405 HE2 -0.01 -0.07 -0.13 -0.04 6.85 6.60 2oppB1 TRP 406 H 0.15 0.13 0.06 -0.55 7.97 7.76 2oppB1 TRP 406 HA 0.02 -0.04 0.46 -0.75 4.62 4.30 2oppB1 TRP 406 HB2 0.04 0.08 0.04 -0.04 3.23 3.35 2oppB1 TRP 406 HB3 -0.20 0.04 0.05 -0.04 3.23 3.08 2oppB1 TRP 406 HD1 0.03 0.15 -0.33 -0.04 7.22 7.03 2oppB1 TRP 406 HE1 0.07 0.17 -0.21 -0.04 10.20 10.18 2oppB1 TRP 406 HE3 0.39 -0.01 -0.01 -0.04 7.59 7.91 2oppB1 TRP 406 HZ2 0.66 0.13 0.00 -0.04 7.44 8.19 2oppB1 TRP 406 HZ3 0.44 -0.04 -0.04 -0.04 7.13 7.45 2oppB1 TRP 406 HH2 0.49 0.01 -0.09 -0.04 7.19 7.55 2oppB1 GLN 407 H -0.84 -0.08 0.24 -0.55 8.47 7.25 2oppB1 GLN 407 HA -0.14 0.39 1.09 -0.75 4.36 4.95 2oppB1 GLN 407 HB2 -0.40 -0.02 0.04 -0.04 2.15 1.73 2oppB1 GLN 407 HB3 -0.37 -0.09 -0.04 -0.04 2.02 1.47 2oppB1 GLN 407 HG2 -0.22 -0.12 -0.08 -0.04 2.40 1.94 2oppB1 GLN 407 HG3 -0.15 0.20 0.11 -0.04 2.39 2.50 2oppB1 GLN 407 HE21 -0.08 -0.08 -0.21 -0.04 6.97 6.55 2oppB1 GLN 407 HE22 -0.10 0.33 -0.20 -0.04 7.69 7.68 2oppB1 ALA 408 H -1.29 -0.11 0.14 -0.55 8.40 6.59 2oppB1 ALA 408 HA -0.65 0.06 0.38 -0.75 4.34 3.38 2oppB1 ALA 408 HB3 -1.64 -0.01 0.11 -0.04 1.41 -0.16 2oppB1 THR 409 H -0.65 0.05 0.13 -0.55 8.28 7.27 2oppB1 THR 409 HA 0.07 0.26 0.73 -0.75 4.39 4.69 2oppB1 THR 409 HB 0.07 -0.04 0.08 -0.04 4.32 4.40 2oppB1 THR 409 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.09 2oppB1 TRP 410 H -0.48 -0.03 -0.01 -0.55 7.97 6.90 2oppB1 TRP 410 HA 0.26 0.23 0.82 -0.75 4.62 5.18 2oppB1 TRP 410 HB2 0.29 0.04 -0.05 -0.04 3.23 3.46 2oppB1 TRP 410 HB3 0.29 0.01 -0.03 -0.04 3.23 3.45 2oppB1 TRP 410 HD1 0.39 0.03 -0.11 -0.04 7.22 7.50 2oppB1 TRP 410 HE1 0.32 0.07 -0.10 -0.04 10.20 10.45 2oppB1 TRP 410 HE3 0.59 0.06 -0.62 -0.04 7.59 7.59 2oppB1 TRP 410 HZ2 0.26 0.05 -0.07 -0.04 7.44 7.64 2oppB1 TRP 410 HZ3 0.33 0.02 -0.06 -0.04 7.13 7.37 2oppB1 TRP 410 HH2 0.05 0.10 0.11 -0.04 7.19 7.41 2oppB1 ILE 411 H 0.42 0.23 0.04 -0.55 8.25 8.40 2oppB1 ILE 411 HA 0.40 0.18 0.74 -0.75 4.18 4.75 2oppB1 ILE 411 HB -0.07 -0.09 0.04 -0.04 1.89 1.73 2oppB1 ILE 411 HG12 0.01 0.13 -0.32 -0.04 1.49 1.27 2oppB1 ILE 411 HG13 0.22 -0.05 -0.53 -0.04 1.21 0.80 2oppB1 ILE 411 HG23 -0.87 0.06 -0.11 -0.04 0.93 -0.02 2oppB1 ILE 411 HD13 0.16 -0.03 -0.21 -0.04 0.88 0.76 2oppB1 PRO 412 HA -0.04 0.08 0.54 -0.51 4.44 4.52 2oppB1 PRO 412 HB2 0.26 0.30 0.11 -0.04 2.28 2.90 2oppB1 PRO 412 HB3 0.14 -0.04 0.05 -0.04 2.02 2.13 2oppB1 PRO 412 HG2 0.04 0.01 -0.16 -0.04 2.03 1.89 2oppB1 PRO 412 HG3 0.28 0.04 -0.05 -0.04 2.03 2.26 2oppB1 PRO 412 HD2 0.18 0.06 0.10 -0.04 3.68 3.98 2oppB1 PRO 412 HD3 0.82 0.10 -0.02 -0.04 3.65 4.51 2oppB1 GLU 413 H -0.11 0.19 0.15 -0.55 8.60 8.29 2oppB1 GLU 413 HA -0.50 0.08 0.60 -0.75 4.29 3.72 2oppB1 GLU 413 HB2 -0.12 0.04 0.12 -0.04 2.09 2.09 2oppB1 GLU 413 HB3 -0.11 -0.05 -0.00 -0.04 1.99 1.79 2oppB1 GLU 413 HG2 -0.09 -0.00 0.01 -0.04 2.34 2.21 2oppB1 GLU 413 HG3 -0.17 -0.02 0.09 -0.04 2.34 2.19 2oppB1 TRP 414 H -0.41 0.24 0.22 -0.55 7.97 7.48 2oppB1 TRP 414 HA -0.19 0.21 0.74 -0.75 4.62 4.63 2oppB1 TRP 414 HB2 -0.71 0.00 0.03 -0.04 3.23 2.51 2oppB1 TRP 414 HB3 -0.35 0.08 -0.08 -0.04 3.23 2.84 2oppB1 TRP 414 HD1 -0.38 -0.03 -0.07 -0.04 7.22 6.70 2oppB1 TRP 414 HE1 -0.11 -0.03 -0.03 -0.04 10.20 9.99 2oppB1 TRP 414 HE3 -0.36 0.02 -0.18 -0.04 7.59 7.02 2oppB1 TRP 414 HZ2 -0.92 -0.03 -0.07 -0.04 7.44 6.38 2oppB1 TRP 414 HZ3 -0.46 -0.01 -0.08 -0.04 7.13 6.54 2oppB1 TRP 414 HH2 -2.45 -0.01 -0.09 -0.04 7.19 4.61 2oppB1 GLU 415 H -0.18 0.72 0.44 -0.55 8.60 9.04 2oppB1 GLU 415 HA -0.18 0.13 0.80 -0.75 4.29 4.29 2oppB1 GLU 415 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.16 2oppB1 GLU 415 HB3 -0.04 0.04 0.00 -0.04 1.99 1.95 2oppB1 GLU 415 HG2 -0.06 0.08 -0.05 -0.04 2.34 2.26 2oppB1 GLU 415 HG3 -0.07 -0.07 -0.12 -0.04 2.34 2.04 2oppB1 PHE 416 H 0.09 0.16 0.21 -0.55 8.34 8.24 2oppB1 PHE 416 HA -0.10 0.27 1.25 -0.75 4.62 5.29 2oppB1 PHE 416 HB2 -0.03 -0.09 0.16 -0.04 3.15 3.16 2oppB1 PHE 416 HB3 -0.06 0.17 0.15 -0.04 3.06 3.28 2oppB1 PHE 416 HD2 -0.16 0.05 -0.01 -0.04 7.28 7.12 2oppB1 PHE 416 HE2 -0.56 0.01 -0.09 -0.04 7.38 6.70 2oppB1 PHE 416 HZ -0.78 0.03 -0.09 -0.04 7.32 6.44 2oppB1 VAL 417 H 0.07 0.79 0.36 -0.55 8.24 8.92 2oppB1 VAL 417 HA 0.07 0.15 0.88 -0.75 4.13 4.48 2oppB1 VAL 417 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 2oppB1 VAL 417 HG13 0.02 0.01 -0.39 -0.04 0.97 0.56 2oppB1 VAL 417 HG23 0.04 0.01 -0.46 -0.04 0.95 0.50 2oppB1 ASN 418 H 0.05 0.23 0.15 -0.55 8.53 8.41 2oppB1 ASN 418 HA 0.05 0.10 0.81 -0.75 4.76 4.96 2oppB1 ASN 418 HB2 0.03 0.00 0.03 -0.04 2.88 2.90 2oppB1 ASN 418 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 2oppB1 ASN 418 HD21 0.00 -0.03 -0.25 -0.04 7.03 6.71 2oppB1 ASN 418 HD22 0.01 -0.00 -0.15 -0.04 7.74 7.56 2oppB1 THR 419 H 0.04 0.12 0.09 -0.55 8.28 7.97 2oppB1 THR 419 HA 0.03 0.17 0.66 -0.75 4.39 4.50 2oppB1 THR 419 HB 0.03 -0.08 0.20 -0.04 4.32 4.43 2oppB1 THR 419 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.12 2oppB1 PRO 420 HA -0.04 0.08 0.39 -0.51 4.44 4.36 2oppB1 PRO 420 HB2 -0.09 -0.11 -0.00 -0.04 2.28 2.04 2oppB1 PRO 420 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 2oppB1 PRO 420 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 2oppB1 PRO 420 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 2oppB1 PRO 420 HD2 0.02 0.06 0.19 -0.04 3.68 3.90 2oppB1 PRO 420 HD3 0.03 0.44 0.35 -0.04 3.65 4.42 2oppB1 PRO 421 HA -0.13 0.14 0.48 -0.51 4.44 4.42 2oppB1 PRO 421 HB2 -0.17 -0.04 0.14 -0.04 2.28 2.17 2oppB1 PRO 421 HB3 -0.12 0.05 0.09 -0.04 2.02 2.00 2oppB1 PRO 421 HG2 -0.07 0.05 0.10 -0.04 2.03 2.07 2oppB1 PRO 421 HG3 -0.07 0.08 0.10 -0.04 2.03 2.11 2oppB1 PRO 421 HD2 -0.11 0.07 0.21 -0.04 3.68 3.81 2oppB1 PRO 421 HD3 -0.06 0.14 0.24 -0.04 3.65 3.93 2oppB1 LEU 422 H -0.37 0.14 -0.00 -0.55 8.37 7.59 2oppB1 LEU 422 HA -0.70 0.06 0.40 -0.75 4.35 3.36 2oppB1 LEU 422 HB2 -1.32 0.05 -0.03 -0.04 1.64 0.30 2oppB1 LEU 422 HB3 -1.68 0.06 0.04 -0.04 1.64 0.02 2oppB1 LEU 422 HG -0.30 -0.06 0.08 -0.04 1.64 1.33 2oppB1 LEU 422 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 2oppB1 LEU 422 HD23 -0.23 0.00 -0.03 -0.04 0.89 0.59 2oppB1 VAL 423 H -0.45 0.11 -0.48 -0.55 8.24 6.87 2oppB1 VAL 423 HA -0.40 0.09 0.25 -0.75 4.13 3.32 2oppB1 VAL 423 HB -0.05 -0.05 -0.02 -0.04 2.12 1.96 2oppB1 VAL 423 HG13 -0.05 0.07 -0.14 -0.04 0.97 0.81 2oppB1 VAL 423 HG23 0.26 0.02 -0.16 -0.04 0.95 1.02 2oppB1 LYS 424 H -0.20 0.26 -0.28 -0.55 8.42 7.64 2oppB1 LYS 424 HA 0.03 0.07 0.33 -0.75 4.32 3.99 2oppB1 LYS 424 HB2 -0.06 -0.01 0.07 -0.04 1.87 1.83 2oppB1 LYS 424 HB3 -0.14 0.08 0.14 -0.04 1.79 1.83 2oppB1 LYS 424 HG2 -0.06 -0.01 -0.39 -0.04 1.46 0.96 2oppB1 LYS 424 HG3 -0.05 0.05 -0.06 -0.04 1.46 1.37 2oppB1 LYS 424 HD2 -0.09 0.02 0.04 -0.04 1.69 1.63 2oppB1 LYS 424 HD3 -0.10 -0.05 -0.02 -0.04 1.68 1.47 2oppB1 LYS 424 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.82 2oppB1 LYS 424 HE3 -0.09 -0.09 -0.09 -0.04 2.99 2.68 2oppB1 LEU 425 H -0.30 0.15 -0.12 -0.55 8.37 7.56 2oppB1 LEU 425 HA -0.10 -0.01 0.34 -0.75 4.35 3.82 2oppB1 LEU 425 HB2 -0.69 0.17 0.18 -0.04 1.64 1.27 2oppB1 LEU 425 HB3 -0.15 0.01 -0.01 -0.04 1.64 1.45 2oppB1 LEU 425 HG -0.14 -0.02 0.02 -0.04 1.64 1.45 2oppB1 LEU 425 HD13 -0.27 -0.05 0.01 -0.04 0.93 0.57 2oppB1 LEU 425 HD23 -0.27 -0.03 -0.00 -0.04 0.89 0.55 2oppB1 TRP 426 H -0.55 0.43 -0.18 -0.55 7.97 7.13 2oppB1 TRP 426 HA -0.29 0.01 0.32 -0.75 4.62 3.90 2oppB1 TRP 426 HB2 -1.34 0.08 -0.01 -0.04 3.23 1.93 2oppB1 TRP 426 HB3 -2.08 -0.01 0.11 -0.04 3.23 1.21 2oppB1 TRP 426 HD1 -0.21 -0.01 -0.07 -0.04 7.22 6.89 2oppB1 TRP 426 HE1 -0.10 -0.08 -0.17 -0.04 10.20 9.81 2oppB1 TRP 426 HE3 -1.51 0.06 -0.11 -0.04 7.59 5.98 2oppB1 TRP 426 HZ2 -0.06 -0.04 -0.07 -0.04 7.44 7.24 2oppB1 TRP 426 HZ3 -0.22 -0.02 -0.10 -0.04 7.13 6.75 2oppB1 TRP 426 HH2 -0.03 -0.03 -0.06 -0.04 7.19 7.03 2oppB1 TYR 427 H 0.05 0.59 -0.70 -0.55 8.29 7.68 2oppB1 TYR 427 HA 0.14 0.29 1.25 -0.75 4.56 5.48 2oppB1 TYR 427 HB2 0.03 0.07 0.04 -0.04 3.06 3.16 2oppB1 TYR 427 HB3 0.08 -0.11 0.05 -0.04 2.98 2.96 2oppB1 TYR 427 HD2 0.12 0.11 -0.03 -0.04 7.15 7.31 2oppB1 TYR 427 HE2 0.28 -0.05 -0.06 -0.04 6.85 6.98 2oppB1 GLN 428 H 0.09 0.29 0.13 -0.55 8.47 8.44 2oppB1 GLN 428 HA 0.12 0.36 1.19 -0.75 4.36 5.27 2oppB1 GLN 428 HB2 0.07 0.02 -0.10 -0.04 2.15 2.09 2oppB1 GLN 428 HB3 0.04 -0.02 0.03 -0.04 2.02 2.03 2oppB1 GLN 428 HG2 0.03 -0.13 -0.01 -0.04 2.40 2.25 2oppB1 GLN 428 HG3 0.05 -0.32 0.19 -0.04 2.39 2.28 2oppB1 GLN 428 HE21 -0.04 0.11 -0.01 -0.04 6.97 6.99 2oppB1 GLN 428 HE22 -0.02 -0.05 -0.00 -0.04 7.69 7.58 2oppB1 LEU 429 H 0.06 0.09 0.08 -0.55 8.37 8.05 2oppB1 LEU 429 HA 0.05 0.29 0.72 -0.75 4.35 4.65 2oppB1 LEU 429 HB2 0.04 -0.06 0.05 -0.04 1.64 1.63 2oppB1 LEU 429 HB3 0.03 -0.02 0.10 -0.04 1.64 1.71 2oppB1 LEU 429 HG 0.07 0.06 -0.10 -0.04 1.64 1.63 2oppB1 LEU 429 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 2oppB1 LEU 429 HD23 0.05 0.02 -0.08 -0.04 0.89 0.84 2oppB1 GLU 430 H 0.02 0.04 -0.22 -0.55 8.60 7.89 2oppB1 GLU 430 HA -0.00 -0.09 0.28 -0.75 4.29 3.72 2oppB1 GLU 430 HB2 -0.00 0.06 -0.05 -0.04 2.09 2.05 2oppB1 GLU 430 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.91 2oppB1 GLU 430 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 2oppB1 GLU 430 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 2oppB1 LYS 431 H -0.01 -0.04 0.06 -0.55 8.42 7.88 2oppB1 LYS 431 HA -0.01 0.25 0.36 -0.75 4.32 4.17 2oppB1 LYS 431 HB2 -0.01 0.02 0.09 -0.04 1.87 1.92 2oppB1 LYS 431 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.77 2oppB1 LYS 431 HG2 -0.03 0.03 0.08 -0.04 1.46 1.50 2oppB1 LYS 431 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 2oppB1 LYS 431 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2oppB1 LYS 431 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.60 2oppB1 LYS 431 HE2 -0.03 0.01 0.04 -0.04 2.99 2.96 2oppB1 LYS 431 HE3 -0.02 0.03 0.02 -0.04 2.99 2.99