============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 7 0.840 -6.180 -21.168 -17.552 -99.200 -91.000 HIS 10 0.900 -1.885 -9.386 -20.526 -99.200 -91.000 TRP 31 1.040 -26.110 -25.918 -15.921 -99.200 -91.000 TRP6 31 1.020 -25.773 -28.058 -14.975 -99.200 -91.000 HIS 45 0.900 -18.688 -35.977 -16.443 -99.200 -91.000 TYR 64 0.840 3.954 -5.998 -27.835 -99.200 -91.000 PHE 65 1.000 -0.805 -7.459 -26.995 -99.200 -91.000 TYR 78 0.840 -10.201 -26.595 -16.868 -99.200 -91.000 PHE 83 1.000 -8.432 -34.020 -16.289 -99.200 -91.000 PHE 95 1.000 -2.117 -22.476 -22.216 -99.200 -91.000 PHE 111 1.000 -1.400 -31.030 -10.832 -99.200 -91.000 TRP 115 1.040 -5.654 -36.172 -11.451 -99.200 -91.000 TRP6 115 1.020 -3.811 -35.151 -12.528 -99.200 -91.000 PHE 119 1.000 -0.278 -37.903 -12.994 -99.200 -91.000 PHE 124 1.000 17.206 -43.639 -7.744 -99.200 -91.000 HIS 136 0.900 24.062 -37.618 3.189 -99.200 -91.000 PHE 145 1.000 32.388 -35.867 -21.066 -99.200 -91.000 TYR 155 0.840 38.905 -34.699 -26.685 -99.200 -91.000 PHE 177 1.000 21.303 -35.052 -30.427 -99.200 -91.000 PHE 184 1.000 22.521 -44.848 -23.673 -99.200 -91.000 TYR 199 0.840 36.792 -44.765 -4.350 -99.200 -91.000 TYR 208 0.840 29.205 -40.208 -19.037 -99.200 -91.000 PHE 217 1.000 6.199 -45.531 -29.248 -99.200 -91.000 PHE 236 1.000 13.711 -37.953 -22.050 -99.200 -91.000 PHE 239 1.000 10.715 -28.877 -20.669 -99.200 -91.000 TYR 241 0.840 13.004 -37.578 -26.786 -99.200 -91.000 HIS 262 0.900 19.762 -29.225 -21.346 -99.200 -91.000 PHE 265 1.000 10.762 -26.885 -28.580 -99.200 -91.000 PHE 274 1.000 2.003 -9.462 -23.666 -99.200 -91.000 TYR 275 0.840 0.657 -14.337 -26.824 -99.200 -91.000 TRP 282 1.040 7.170 -26.144 -20.365 -99.200 -91.000 TRP6 282 1.020 5.427 -27.673 -20.846 -99.200 -91.000 PHE 294 1.000 20.560 -35.432 -10.723 -99.200 -91.000 PHE 297 1.000 16.470 -23.689 -11.817 -99.200 -91.000 TYR 301 0.840 22.904 -16.498 -9.625 -99.200 -91.000 PHE 325 1.000 4.191 -36.002 -6.896 -99.200 -91.000 PHE 329 1.000 20.598 -32.406 -5.288 -99.200 -91.000 HIS 337 0.900 31.784 -16.135 -12.039 -99.200 -91.000 PHE 348 1.000 18.697 -20.824 -6.994 -99.200 -91.000 HIS 361 0.900 35.695 -28.919 -19.887 -99.200 -91.000 HIS 363 0.900 41.376 -22.745 -13.086 -99.200 -91.000 PHE 374 1.000 32.698 -23.700 -10.467 -99.200 -91.000 TRP 404 1.040 35.897 -16.661 -15.675 -99.200 -91.000 TRP6 404 1.020 36.678 -18.794 -15.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oemB1 SER 2 HA 0.02 -0.10 0.24 -0.75 4.49 3.91 2oemB1 SER 2 HB2 0.04 -0.00 0.06 -0.04 3.95 4.00 2oemB1 SER 2 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 2oemB1 ALA 3 H 0.01 0.20 0.14 -0.55 8.40 8.20 2oemB1 ALA 3 HA -0.01 0.09 0.75 -0.75 4.34 4.42 2oemB1 ALA 3 HB3 -0.00 0.01 -0.34 -0.04 1.41 1.03 2oemB1 VAL 4 H 0.08 0.70 0.28 -0.55 8.24 8.75 2oemB1 VAL 4 HA -0.04 0.23 0.92 -0.75 4.13 4.49 2oemB1 VAL 4 HB 0.09 0.04 0.17 -0.04 2.12 2.38 2oemB1 VAL 4 HG13 -0.05 -0.00 -0.22 -0.04 0.97 0.65 2oemB1 VAL 4 HG23 -0.37 -0.02 -0.02 -0.04 0.95 0.50 2oemB1 MET 5 H -0.09 0.51 0.32 -0.55 8.47 8.66 2oemB1 MET 5 HA -0.02 0.37 1.09 -0.75 4.52 5.20 2oemB1 MET 5 HB2 -0.06 0.01 -0.05 -0.04 2.15 2.00 2oemB1 MET 5 HB3 -0.10 -0.07 0.12 -0.04 2.03 1.95 2oemB1 MET 5 HG2 -0.10 -0.02 -0.39 -0.04 2.63 2.09 2oemB1 MET 5 HG3 -0.07 0.02 -0.24 -0.04 2.56 2.23 2oemB1 MET 5 HE3 -0.08 -0.01 -0.14 -0.04 2.10 1.83 2oemB1 ALA 6 H 0.02 0.71 0.41 -0.55 8.40 8.98 2oemB1 ALA 6 HA -0.24 0.22 1.06 -0.75 4.34 4.62 2oemB1 ALA 6 HB3 -0.15 0.00 0.10 -0.04 1.41 1.32 2oemB1 THR 7 H -0.36 0.61 0.35 -0.55 8.28 8.33 2oemB1 THR 7 HA -0.17 0.26 1.07 -0.75 4.39 4.80 2oemB1 THR 7 HB -0.18 -0.12 0.14 -0.04 4.32 4.13 2oemB1 THR 7 HG23 -0.08 -0.00 -0.18 -0.04 1.22 0.91 2oemB1 TYR 8 H 0.04 0.82 0.43 -0.55 8.29 9.03 2oemB1 TYR 8 HA -0.07 0.22 1.26 -0.75 4.56 5.22 2oemB1 TYR 8 HB2 0.01 -0.10 0.02 -0.04 3.06 2.95 2oemB1 TYR 8 HB3 0.03 0.07 -0.00 -0.04 2.98 3.03 2oemB1 TYR 8 HD2 -0.02 0.03 -0.16 -0.04 7.15 6.96 2oemB1 TYR 8 HE2 0.12 0.05 -0.03 -0.04 6.85 6.95 2oemB1 LEU 9 H 0.12 0.71 0.38 -0.55 8.37 9.03 2oemB1 LEU 9 HA 0.02 0.15 1.01 -0.75 4.35 4.78 2oemB1 LEU 9 HB2 0.01 -0.06 0.03 -0.04 1.64 1.58 2oemB1 LEU 9 HB3 0.06 0.04 0.16 -0.04 1.64 1.87 2oemB1 LEU 9 HG 0.11 0.02 -0.26 -0.04 1.64 1.47 2oemB1 LEU 9 HD13 -0.08 0.00 0.01 -0.04 0.93 0.82 2oemB1 LEU 9 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 2oemB1 LEU 10 H -0.02 0.66 0.40 -0.55 8.37 8.86 2oemB1 LEU 10 HA 0.09 0.43 1.21 -0.75 4.35 5.32 2oemB1 LEU 10 HB2 -0.01 -0.08 0.08 -0.04 1.64 1.58 2oemB1 LEU 10 HB3 -0.01 -0.00 -0.06 -0.04 1.64 1.53 2oemB1 LEU 10 HG 0.01 0.17 0.01 -0.04 1.64 1.79 2oemB1 LEU 10 HD13 0.05 -0.03 -0.37 -0.04 0.93 0.54 2oemB1 LEU 10 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.69 2oemB1 HIS 11 H 0.11 0.70 0.35 -0.55 8.41 9.03 2oemB1 HIS 11 HA -0.04 0.27 0.92 -0.75 4.63 5.02 2oemB1 HIS 11 HB2 -0.16 0.01 0.18 -0.04 3.26 3.25 2oemB1 HIS 11 HB3 -0.22 -0.07 0.00 -0.04 3.20 2.87 2oemB1 HIS 11 HD2 0.08 0.11 -0.28 -0.04 6.97 6.83 2oemB1 HIS 11 HE1 0.21 -0.07 -0.05 -0.04 7.75 7.79 2oemB1 ASP 12 H -0.05 0.64 0.25 -0.55 8.40 8.69 2oemB1 ASP 12 HA -0.09 0.07 0.59 -0.75 4.63 4.45 2oemB1 ASP 12 HB2 -0.03 0.08 -0.45 -0.04 2.71 2.27 2oemB1 ASP 12 HB3 -0.04 0.09 -0.09 -0.04 2.70 2.61 2oemB1 GLU 13 H -0.07 0.17 0.18 -0.55 8.60 8.34 2oemB1 GLU 13 HA -0.04 0.17 0.88 -0.75 4.29 4.55 2oemB1 GLU 13 HB2 -0.03 0.01 0.21 -0.04 2.09 2.24 2oemB1 GLU 13 HB3 -0.05 0.04 0.08 -0.04 1.99 2.01 2oemB1 GLU 13 HG2 -0.05 -0.06 0.08 -0.04 2.34 2.27 2oemB1 GLU 13 HG3 -0.03 -0.01 -0.13 -0.04 2.34 2.13 2oemB1 THR 14 H -0.04 0.02 -0.12 -0.55 8.28 7.60 2oemB1 THR 14 HA -0.02 0.21 0.84 -0.75 4.39 4.67 2oemB1 THR 14 HB -0.02 -0.03 0.09 -0.04 4.32 4.31 2oemB1 THR 14 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.10 2oemB1 ASP 15 H -0.02 0.14 0.10 -0.55 8.40 8.07 2oemB1 ASP 15 HA -0.02 0.06 0.35 -0.75 4.63 4.26 2oemB1 ASP 15 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 2oemB1 ASP 15 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.76 2oemB1 ILE 16 H -0.02 0.18 0.16 -0.55 8.25 8.02 2oemB1 ILE 16 HA -0.02 0.16 0.33 -0.75 4.18 3.89 2oemB1 ILE 16 HB -0.02 -0.05 0.01 -0.04 1.89 1.78 2oemB1 ILE 16 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 2oemB1 ILE 16 HG13 -0.04 0.03 -0.22 -0.04 1.21 0.94 2oemB1 ILE 16 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 2oemB1 ILE 16 HD13 -0.04 0.04 -0.18 -0.04 0.88 0.65 2oemB1 ARG 17 H -0.02 0.10 -0.10 -0.55 8.46 7.89 2oemB1 ARG 17 HA -0.02 0.11 0.36 -0.75 4.34 4.04 2oemB1 ARG 17 HB2 -0.02 0.04 0.05 -0.04 1.90 1.94 2oemB1 ARG 17 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.73 2oemB1 ARG 17 HG2 -0.02 0.01 -0.25 -0.04 1.67 1.37 2oemB1 ARG 17 HG3 -0.02 0.02 -0.00 -0.04 1.67 1.63 2oemB1 ARG 17 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.11 2oemB1 ARG 17 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.16 2oemB1 LYS 18 H -0.01 0.06 -0.39 -0.55 8.42 7.52 2oemB1 LYS 18 HA -0.01 0.06 0.35 -0.75 4.32 3.97 2oemB1 LYS 18 HB2 -0.01 -0.08 0.06 -0.04 1.87 1.80 2oemB1 LYS 18 HB3 -0.01 0.15 0.04 -0.04 1.79 1.92 2oemB1 LYS 18 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 2oemB1 LYS 18 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2oemB1 LYS 18 HD2 -0.01 0.03 -0.21 -0.04 1.69 1.46 2oemB1 LYS 18 HD3 -0.01 -0.04 -0.23 -0.04 1.68 1.37 2oemB1 LYS 18 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 2oemB1 LYS 18 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2oemB1 LYS 19 H -0.02 0.37 -0.22 -0.55 8.42 8.00 2oemB1 LYS 19 HA -0.02 0.04 0.36 -0.75 4.32 3.94 2oemB1 LYS 19 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.82 2oemB1 LYS 19 HB3 -0.03 0.09 0.07 -0.04 1.79 1.89 2oemB1 LYS 19 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 2oemB1 LYS 19 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 2oemB1 LYS 19 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.50 2oemB1 LYS 19 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 2oemB1 LYS 19 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 2oemB1 LYS 19 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 2oemB1 ALA 20 H -0.02 0.56 -0.19 -0.55 8.40 8.19 2oemB1 ALA 20 HA -0.04 0.05 0.34 -0.75 4.34 3.94 2oemB1 ALA 20 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2oemB1 GLU 21 H -0.02 0.59 -0.09 -0.55 8.60 8.54 2oemB1 GLU 21 HA -0.04 -0.00 0.40 -0.75 4.29 3.89 2oemB1 GLU 21 HB2 -0.02 0.10 0.12 -0.04 2.09 2.25 2oemB1 GLU 21 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.90 2oemB1 GLU 21 HG2 -0.02 0.13 0.08 -0.04 2.34 2.48 2oemB1 GLU 21 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.23 2oemB1 GLY 22 H -0.02 0.48 -0.30 -0.55 8.43 8.05 2oemB1 GLY 22 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 2oemB1 GLY 22 HA3 -0.00 0.07 0.29 -0.51 4.01 3.86 2oemB1 ILE 23 H -0.02 0.48 -0.24 -0.55 8.25 7.92 2oemB1 ILE 23 HA 0.01 0.01 0.43 -0.75 4.18 3.89 2oemB1 ILE 23 HB -0.03 0.10 0.12 -0.04 1.89 2.04 2oemB1 ILE 23 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 2oemB1 ILE 23 HG13 -0.04 0.22 0.04 -0.04 1.21 1.39 2oemB1 ILE 23 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 2oemB1 ILE 23 HD13 -0.13 -0.02 -0.11 -0.04 0.88 0.58 2oemB1 ALA 24 H -0.04 0.53 -0.10 -0.55 8.40 8.25 2oemB1 ALA 24 HA -0.11 0.06 0.25 -0.75 4.34 3.78 2oemB1 ALA 24 HB3 -0.10 0.00 -0.22 -0.04 1.41 1.05 2oemB1 LEU 25 H -0.01 0.46 -0.31 -0.55 8.37 7.96 2oemB1 LEU 25 HA 0.00 0.05 0.62 -0.75 4.35 4.27 2oemB1 LEU 25 HB2 -0.01 -0.01 0.00 -0.04 1.64 1.58 2oemB1 LEU 25 HB3 0.01 0.05 0.10 -0.04 1.64 1.77 2oemB1 LEU 25 HG 0.06 0.08 -0.48 -0.04 1.64 1.26 2oemB1 LEU 25 HD13 0.09 -0.05 -0.30 -0.04 0.93 0.62 2oemB1 LEU 25 HD23 0.07 -0.04 -0.09 -0.04 0.89 0.79 2oemB1 GLY 26 H 0.03 0.68 0.10 -0.55 8.43 8.68 2oemB1 GLY 26 HA2 0.04 -0.02 0.42 -0.51 4.01 3.95 2oemB1 GLY 26 HA3 0.03 0.07 0.38 -0.51 4.01 3.97 2oemB1 LEU 27 H 0.08 0.53 -0.27 -0.55 8.37 8.16 2oemB1 LEU 27 HA 0.08 0.08 0.67 -0.75 4.35 4.42 2oemB1 LEU 27 HB2 0.23 0.24 0.09 -0.04 1.64 2.16 2oemB1 LEU 27 HB3 0.16 0.04 0.20 -0.04 1.64 2.00 2oemB1 LEU 27 HG 0.06 -0.08 -0.05 -0.04 1.64 1.52 2oemB1 LEU 27 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2oemB1 LEU 27 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 2oemB1 THR 28 H 0.09 0.28 -0.62 -0.55 8.28 7.48 2oemB1 THR 28 HA 0.15 0.21 0.97 -0.75 4.39 4.96 2oemB1 THR 28 HB 0.12 0.32 0.34 -0.04 4.32 5.07 2oemB1 THR 28 HG23 0.19 -0.03 0.02 -0.04 1.22 1.35 2oemB1 ILE 29 H 0.09 0.09 0.22 -0.55 8.25 8.10 2oemB1 ILE 29 HA 0.08 0.19 0.68 -0.75 4.18 4.37 2oemB1 ILE 29 HB 0.17 -0.03 0.16 -0.04 1.89 2.14 2oemB1 ILE 29 HG12 0.09 -0.03 0.11 -0.04 1.49 1.62 2oemB1 ILE 29 HG13 0.16 -0.05 -0.20 -0.04 1.21 1.08 2oemB1 ILE 29 HG23 0.17 0.06 -0.11 -0.04 0.93 1.01 2oemB1 ILE 29 HD13 0.32 0.01 -0.03 -0.04 0.88 1.14 2oemB1 GLY 30 H 0.08 0.56 -0.12 -0.55 8.43 8.40 2oemB1 GLY 30 HA2 0.06 0.02 0.27 -0.51 4.01 3.85 2oemB1 GLY 30 HA3 0.06 0.09 0.41 -0.51 4.01 4.06 2oemB1 THR 31 H 0.12 0.60 -0.23 -0.55 8.28 8.21 2oemB1 THR 31 HA 0.12 0.10 0.76 -0.75 4.39 4.62 2oemB1 THR 31 HB 0.06 -0.18 0.00 -0.04 4.32 4.16 2oemB1 THR 31 HG23 0.05 0.01 -0.20 -0.04 1.22 1.04 2oemB1 TRP 32 H 0.20 -0.05 0.11 -0.55 7.97 7.68 2oemB1 TRP 32 HA 0.02 0.23 0.73 -0.75 4.62 4.84 2oemB1 TRP 32 HB2 0.02 0.14 -0.24 -0.04 3.23 3.10 2oemB1 TRP 32 HB3 0.01 -0.08 -0.00 -0.04 3.23 3.12 2oemB1 TRP 32 HD1 0.01 -0.06 -0.14 -0.04 7.22 6.99 2oemB1 TRP 32 HE1 0.01 -0.01 -0.07 -0.04 10.20 10.08 2oemB1 TRP 32 HE3 0.03 0.09 0.01 -0.04 7.59 7.68 2oemB1 TRP 32 HZ2 0.01 -0.02 -0.06 -0.04 7.44 7.33 2oemB1 TRP 32 HZ3 0.03 0.06 -0.14 -0.04 7.13 7.05 2oemB1 TRP 32 HH2 0.02 0.06 -0.07 -0.04 7.19 7.15 2oemB1 THR 33 H 0.20 0.09 0.15 -0.55 8.28 8.18 2oemB1 THR 33 HA -0.11 0.15 0.38 -0.75 4.39 4.05 2oemB1 THR 33 HB 0.02 0.05 0.04 -0.04 4.32 4.40 2oemB1 THR 33 HG23 0.17 0.01 0.06 -0.04 1.22 1.42 2oemB1 ASP 34 H -0.02 -0.02 -0.23 -0.55 8.40 7.58 2oemB1 ASP 34 HA -0.05 0.16 0.53 -0.75 4.63 4.51 2oemB1 ASP 34 HB2 -0.01 0.00 -0.04 -0.04 2.71 2.61 2oemB1 ASP 34 HB3 -0.02 0.03 0.10 -0.04 2.70 2.76 2oemB1 LEU 35 H -0.21 0.38 -0.57 -0.55 8.37 7.42 2oemB1 LEU 35 HA -0.11 0.13 0.63 -0.75 4.35 4.25 2oemB1 LEU 35 HB2 -0.44 0.12 0.01 -0.04 1.64 1.29 2oemB1 LEU 35 HB3 -0.19 -0.06 -0.08 -0.04 1.64 1.27 2oemB1 LEU 35 HG -0.07 -0.21 -0.30 -0.04 1.64 1.02 2oemB1 LEU 35 HD13 0.01 0.05 -0.08 -0.04 0.93 0.87 2oemB1 LEU 35 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.67 2oemB1 PRO 36 HA -0.11 0.12 0.51 -0.51 4.44 4.45 2oemB1 PRO 36 HB2 -0.06 -0.07 0.07 -0.04 2.28 2.18 2oemB1 PRO 36 HB3 -0.06 0.11 0.13 -0.04 2.02 2.16 2oemB1 PRO 36 HG2 -0.06 -0.19 0.14 -0.04 2.03 1.88 2oemB1 PRO 36 HG3 -0.04 0.11 0.10 -0.04 2.03 2.15 2oemB1 PRO 36 HD2 -0.08 0.08 0.24 -0.04 3.68 3.88 2oemB1 PRO 36 HD3 -0.07 0.27 0.23 -0.04 3.65 4.04 2oemB1 ALA 37 H -0.09 0.19 0.18 -0.55 8.40 8.13 2oemB1 ALA 37 HA -0.13 0.10 0.36 -0.75 4.34 3.91 2oemB1 ALA 37 HB3 -0.05 0.02 0.10 -0.04 1.41 1.45 2oemB1 LEU 38 H -0.05 0.00 -0.32 -0.55 8.37 7.45 2oemB1 LEU 38 HA -0.02 0.08 0.43 -0.75 4.35 4.09 2oemB1 LEU 38 HB2 -0.01 0.06 -0.01 -0.04 1.64 1.64 2oemB1 LEU 38 HB3 -0.02 0.00 0.07 -0.04 1.64 1.66 2oemB1 LEU 38 HG -0.03 -0.00 -0.00 -0.04 1.64 1.56 2oemB1 LEU 38 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.88 2oemB1 LEU 38 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 2oemB1 GLU 39 H -0.07 0.32 -0.06 -0.55 8.60 8.25 2oemB1 GLU 39 HA -0.00 0.08 0.51 -0.75 4.29 4.12 2oemB1 GLU 39 HB2 -0.09 0.07 0.10 -0.04 2.09 2.13 2oemB1 GLU 39 HB3 -0.04 0.03 -0.02 -0.04 1.99 1.92 2oemB1 GLU 39 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 2oemB1 GLU 39 HG3 -0.03 -0.08 0.03 -0.04 2.34 2.22 2oemB1 GLN 40 H -0.20 0.40 -0.29 -0.55 8.47 7.83 2oemB1 GLN 40 HA -0.35 0.07 0.35 -0.75 4.36 3.68 2oemB1 GLN 40 HB2 -0.29 0.05 0.05 -0.04 2.15 1.92 2oemB1 GLN 40 HB3 -0.75 -0.01 -0.05 -0.04 2.02 1.16 2oemB1 GLN 40 HG2 -1.32 0.00 -0.06 -0.04 2.40 0.98 2oemB1 GLN 40 HG3 -0.52 0.07 -0.38 -0.04 2.39 1.52 2oemB1 GLN 40 HE21 -0.73 -0.11 -0.06 -0.04 6.97 6.02 2oemB1 GLN 40 HE22 -1.55 0.33 -0.03 -0.04 7.69 6.40 2oemB1 GLU 41 H -0.02 0.51 -0.08 -0.55 8.60 8.47 2oemB1 GLU 41 HA 0.14 0.03 0.41 -0.75 4.29 4.12 2oemB1 GLU 41 HB2 0.04 -0.01 0.12 -0.04 2.09 2.19 2oemB1 GLU 41 HB3 0.03 0.08 0.09 -0.04 1.99 2.14 2oemB1 GLU 41 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 2oemB1 GLU 41 HG3 0.04 0.02 -0.11 -0.04 2.34 2.25 2oemB1 GLN 42 H 0.05 0.24 -0.49 -0.55 8.47 7.73 2oemB1 GLN 42 HA 0.07 0.07 0.59 -0.75 4.36 4.34 2oemB1 GLN 42 HB2 0.04 0.03 0.13 -0.04 2.15 2.31 2oemB1 GLN 42 HB3 0.06 0.07 0.15 -0.04 2.02 2.26 2oemB1 GLN 42 HG2 0.10 0.02 -0.09 -0.04 2.40 2.38 2oemB1 GLN 42 HG3 0.06 -0.03 0.08 -0.04 2.39 2.46 2oemB1 GLN 42 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 2oemB1 GLN 42 HE22 0.04 -0.00 0.01 -0.04 7.69 7.69 2oemB1 LEU 43 H 0.17 0.51 -0.05 -0.55 8.37 8.45 2oemB1 LEU 43 HA 0.33 0.15 0.80 -0.75 4.35 4.88 2oemB1 LEU 43 HB2 0.26 0.10 0.10 -0.04 1.64 2.06 2oemB1 LEU 43 HB3 0.29 -0.05 0.13 -0.04 1.64 1.96 2oemB1 LEU 43 HG 0.12 -0.02 0.02 -0.04 1.64 1.71 2oemB1 LEU 43 HD13 0.11 0.01 0.01 -0.04 0.93 1.02 2oemB1 LEU 43 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 2oemB1 ARG 44 H 0.26 0.31 -0.25 -0.55 8.46 8.22 2oemB1 ARG 44 HA 0.15 0.01 0.41 -0.75 4.34 4.15 2oemB1 ARG 44 HB2 0.36 0.12 0.11 -0.04 1.90 2.45 2oemB1 ARG 44 HB3 0.13 0.03 0.07 -0.04 1.80 1.99 2oemB1 ARG 44 HG2 -0.00 0.03 -0.18 -0.04 1.67 1.48 2oemB1 ARG 44 HG3 0.00 -0.04 0.02 -0.04 1.67 1.62 2oemB1 ARG 44 HD2 0.07 0.02 -0.03 -0.04 3.22 3.23 2oemB1 ARG 44 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 2oemB1 LYS 45 H 0.02 0.18 -0.28 -0.55 8.42 7.78 2oemB1 LYS 45 HA -0.07 0.08 0.36 -0.75 4.32 3.94 2oemB1 LYS 45 HB2 -0.17 -0.01 0.07 -0.04 1.87 1.72 2oemB1 LYS 45 HB3 -0.08 -0.02 0.07 -0.04 1.79 1.72 2oemB1 LYS 45 HG2 -0.14 0.05 -0.04 -0.04 1.46 1.29 2oemB1 LYS 45 HG3 -0.82 0.03 -0.22 -0.04 1.46 0.41 2oemB1 LYS 45 HD2 -0.17 -0.04 -0.02 -0.04 1.69 1.43 2oemB1 LYS 45 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.57 2oemB1 LYS 45 HE2 0.04 0.20 0.08 -0.04 2.99 3.26 2oemB1 LYS 45 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.85 2oemB1 HIS 46 H 0.07 0.34 -0.54 -0.55 8.41 7.73 2oemB1 HIS 46 HA 0.04 0.10 0.65 -0.75 4.63 4.67 2oemB1 HIS 46 HB2 0.08 0.11 0.06 -0.04 3.26 3.48 2oemB1 HIS 46 HB3 0.07 -0.03 0.06 -0.04 3.20 3.27 2oemB1 HIS 46 HD2 0.07 0.01 0.07 -0.04 6.97 7.07 2oemB1 HIS 46 HE1 0.03 0.11 -0.08 -0.04 7.75 7.77 2oemB1 LYS 47 H 0.01 0.38 -0.19 -0.55 8.42 8.06 2oemB1 LYS 47 HA -0.01 -0.11 0.60 -0.75 4.32 4.05 2oemB1 LYS 47 HB2 -0.24 -0.03 0.13 -0.04 1.87 1.69 2oemB1 LYS 47 HB3 -0.29 0.08 0.17 -0.04 1.79 1.71 2oemB1 LYS 47 HG2 -0.33 0.29 -0.14 -0.04 1.46 1.24 2oemB1 LYS 47 HG3 -0.28 -0.12 0.03 -0.04 1.46 1.06 2oemB1 LYS 47 HD2 -1.98 -0.04 -0.02 -0.04 1.69 -0.38 2oemB1 LYS 47 HD3 -1.02 -0.01 -0.02 -0.04 1.68 0.59 2oemB1 LYS 47 HE2 -0.69 -0.07 -0.07 -0.04 2.99 2.12 2oemB1 LYS 47 HE3 -1.81 -0.08 -0.05 -0.04 2.99 1.01 2oemB1 GLY 48 H -0.02 0.04 0.32 -0.55 8.43 8.23 2oemB1 GLY 48 HA2 -0.09 0.21 0.68 -0.51 4.01 4.31 2oemB1 GLY 48 HA3 -0.09 0.12 0.47 -0.51 4.01 3.99 2oemB1 GLU 49 H -0.18 0.44 0.33 -0.55 8.60 8.64 2oemB1 GLU 49 HA -0.13 0.08 0.74 -0.75 4.29 4.23 2oemB1 GLU 49 HB2 -0.11 -0.04 -0.04 -0.04 2.09 1.85 2oemB1 GLU 49 HB3 -0.11 0.02 -0.05 -0.04 1.99 1.81 2oemB1 GLU 49 HG2 -0.15 0.19 -0.66 -0.04 2.34 1.67 2oemB1 GLU 49 HG3 -0.13 -0.04 -0.13 -0.04 2.34 2.00 2oemB1 VAL 50 H -0.09 0.14 0.12 -0.55 8.24 7.86 2oemB1 VAL 50 HA -0.08 0.12 0.73 -0.75 4.13 4.15 2oemB1 VAL 50 HB -0.05 -0.01 0.10 -0.04 2.12 2.11 2oemB1 VAL 50 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 2oemB1 VAL 50 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.68 2oemB1 VAL 51 H -0.06 0.71 0.42 -0.55 8.24 8.76 2oemB1 VAL 51 HA -0.05 0.13 0.63 -0.75 4.13 4.08 2oemB1 VAL 51 HB -0.05 -0.03 -0.01 -0.04 2.12 1.99 2oemB1 VAL 51 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.72 2oemB1 VAL 51 HG23 -0.07 0.01 -0.14 -0.04 0.95 0.71 2oemB1 ALA 52 H -0.03 0.32 0.28 -0.55 8.40 8.43 2oemB1 ALA 52 HA -0.03 0.11 0.48 -0.75 4.34 4.16 2oemB1 ALA 52 HB3 -0.03 0.04 -0.08 -0.04 1.41 1.29 2oemB1 ILE 53 H -0.02 0.26 0.10 -0.55 8.25 8.04 2oemB1 ILE 53 HA -0.01 0.33 0.99 -0.75 4.18 4.73 2oemB1 ILE 53 HB -0.02 -0.02 0.10 -0.04 1.89 1.91 2oemB1 ILE 53 HG12 -0.01 0.07 -0.06 -0.04 1.49 1.45 2oemB1 ILE 53 HG13 -0.02 -0.06 -0.53 -0.04 1.21 0.56 2oemB1 ILE 53 HG23 -0.02 -0.03 -0.25 -0.04 0.93 0.60 2oemB1 ILE 53 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 2oemB1 GLU 54 H -0.02 0.75 0.28 -0.55 8.60 9.06 2oemB1 GLU 54 HA -0.02 0.15 0.93 -0.75 4.29 4.59 2oemB1 GLU 54 HB2 -0.02 0.01 0.06 -0.04 2.09 2.09 2oemB1 GLU 54 HB3 -0.02 -0.09 0.23 -0.04 1.99 2.06 2oemB1 GLU 54 HG2 -0.02 0.13 -0.16 -0.04 2.34 2.25 2oemB1 GLU 54 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2oemB1 GLU 55 H -0.02 0.17 0.16 -0.55 8.60 8.37 2oemB1 GLU 55 HA -0.03 0.10 0.72 -0.75 4.29 4.32 2oemB1 GLU 55 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 2oemB1 GLU 55 HB3 -0.02 0.08 0.09 -0.04 1.99 2.10 2oemB1 GLU 55 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 2oemB1 GLU 55 HG3 -0.02 0.04 0.06 -0.04 2.34 2.38 2oemB1 LEU 56 H -0.04 0.66 0.37 -0.55 8.37 8.81 2oemB1 LEU 56 HA -0.02 0.14 0.85 -0.75 4.35 4.56 2oemB1 LEU 56 HB2 -0.06 -0.01 -0.12 -0.04 1.64 1.41 2oemB1 LEU 56 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.64 2oemB1 LEU 56 HG -0.04 0.01 -0.08 -0.04 1.64 1.49 2oemB1 LEU 56 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.81 2oemB1 LEU 56 HD23 -0.05 -0.03 -0.19 -0.04 0.89 0.59 2oemB1 GLY 57 H -0.01 0.09 0.14 -0.55 8.43 8.10 2oemB1 GLY 57 HA2 -0.01 0.06 0.53 -0.51 4.01 4.08 2oemB1 GLY 57 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 2oemB1 GLU 58 H 0.00 0.09 0.21 -0.55 8.60 8.35 2oemB1 GLU 58 HA 0.01 0.14 0.56 -0.75 4.29 4.25 2oemB1 GLU 58 HB2 0.00 0.00 0.15 -0.04 2.09 2.20 2oemB1 GLU 58 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 2oemB1 GLU 58 HG2 0.03 -0.04 -0.10 -0.04 2.34 2.19 2oemB1 GLU 58 HG3 0.02 0.34 0.00 -0.04 2.34 2.66 2oemB1 SER 59 H 0.07 0.23 0.20 -0.55 8.46 8.41 2oemB1 SER 59 HA 0.05 0.20 0.94 -0.75 4.49 4.93 2oemB1 SER 59 HB2 0.08 0.17 0.06 -0.04 3.95 4.22 2oemB1 SER 59 HB3 0.14 0.03 0.20 -0.04 3.93 4.26 2oemB1 GLU 60 H 0.05 0.25 0.18 -0.55 8.60 8.53 2oemB1 GLU 60 HA 0.05 0.11 0.39 -0.75 4.29 4.09 2oemB1 GLU 60 HB2 0.03 0.06 0.13 -0.04 2.09 2.28 2oemB1 GLU 60 HB3 0.04 -0.01 0.10 -0.04 1.99 2.08 2oemB1 GLU 60 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 2oemB1 GLU 60 HG3 0.04 -0.00 -0.07 -0.04 2.34 2.26 2oemB1 ARG 61 H 0.06 0.08 -0.08 -0.55 8.46 7.97 2oemB1 ARG 61 HA 0.07 0.12 0.41 -0.75 4.34 4.18 2oemB1 ARG 61 HB2 0.04 0.03 0.09 -0.04 1.90 2.03 2oemB1 ARG 61 HB3 0.07 -0.06 0.08 -0.04 1.80 1.85 2oemB1 ARG 61 HG2 0.06 0.02 -0.24 -0.04 1.67 1.47 2oemB1 ARG 61 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 2oemB1 ARG 61 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.19 2oemB1 ARG 61 HD3 0.01 0.01 0.00 -0.04 3.22 3.21 2oemB1 VAL 62 H 0.14 0.03 -0.22 -0.55 8.24 7.64 2oemB1 VAL 62 HA 0.29 0.08 0.42 -0.75 4.13 4.16 2oemB1 VAL 62 HB 0.23 0.03 0.15 -0.04 2.12 2.49 2oemB1 VAL 62 HG13 0.36 0.02 -0.11 -0.04 0.97 1.20 2oemB1 VAL 62 HG23 0.35 -0.00 0.02 -0.04 0.95 1.29 2oemB1 ASN 63 H 0.13 0.55 -0.10 -0.55 8.53 8.57 2oemB1 ASN 63 HA 0.13 0.15 0.51 -0.75 4.76 4.80 2oemB1 ASN 63 HB2 0.07 0.03 0.17 -0.04 2.88 3.11 2oemB1 ASN 63 HB3 0.06 -0.02 -0.06 -0.04 2.79 2.73 2oemB1 ASN 63 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.90 2oemB1 ASN 63 HD22 0.04 0.01 -0.08 -0.04 7.74 7.66 2oemB1 ALA 64 H 0.10 0.53 -0.15 -0.55 8.40 8.32 2oemB1 ALA 64 HA 0.05 0.02 0.40 -0.75 4.34 4.05 2oemB1 ALA 64 HB3 0.06 0.01 0.09 -0.04 1.41 1.54 2oemB1 TYR 65 H 0.19 0.39 -0.20 -0.55 8.29 8.12 2oemB1 TYR 65 HA -0.07 0.02 0.44 -0.75 4.56 4.19 2oemB1 TYR 65 HB2 -0.03 -0.02 0.13 -0.04 3.06 3.10 2oemB1 TYR 65 HB3 -0.09 0.10 0.22 -0.04 2.98 3.17 2oemB1 TYR 65 HD2 -0.62 -0.00 -0.01 -0.04 7.15 6.48 2oemB1 TYR 65 HE2 -0.45 -0.02 -0.03 -0.04 6.85 6.31 2oemB1 PHE 66 H 0.15 0.52 -0.03 -0.55 8.34 8.43 2oemB1 PHE 66 HA -0.34 0.08 0.53 -0.75 4.62 4.14 2oemB1 PHE 66 HB2 -0.08 0.09 0.09 -0.04 3.15 3.21 2oemB1 PHE 66 HB3 -0.12 -0.06 -0.01 -0.04 3.06 2.84 2oemB1 PHE 66 HD2 -0.17 0.07 0.01 -0.04 7.28 7.15 2oemB1 PHE 66 HE2 -1.09 -0.02 -0.04 -0.04 7.38 6.18 2oemB1 PHE 66 HZ -0.81 -0.02 -0.05 -0.04 7.32 6.40 2oemB1 GLY 67 H 0.03 0.31 -0.42 -0.55 8.43 7.81 2oemB1 GLY 67 HA2 0.01 -0.01 0.30 -0.51 4.01 3.81 2oemB1 GLY 67 HA3 -0.01 0.02 0.42 -0.51 4.01 3.93 2oemB1 LYS 68 H 0.08 0.32 -0.11 -0.55 8.42 8.16 2oemB1 LYS 68 HA 0.01 0.11 0.60 -0.75 4.32 4.28 2oemB1 LYS 68 HB2 -0.00 -0.05 -0.23 -0.04 1.87 1.55 2oemB1 LYS 68 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.67 2oemB1 LYS 68 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 2oemB1 LYS 68 HG3 0.02 0.21 -0.60 -0.04 1.46 1.04 2oemB1 LYS 68 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.52 2oemB1 LYS 68 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.60 2oemB1 LYS 68 HE2 0.02 0.13 -0.07 -0.04 2.99 3.03 2oemB1 LYS 68 HE3 -0.07 -0.07 -0.13 -0.04 2.99 2.67 2oemB1 ARG 69 H 0.00 0.18 0.09 -0.55 8.46 8.18 2oemB1 ARG 69 HA 0.02 0.07 0.69 -0.75 4.34 4.37 2oemB1 ARG 69 HB2 -0.00 0.01 0.18 -0.04 1.90 2.05 2oemB1 ARG 69 HB3 0.00 0.01 -0.02 -0.04 1.80 1.75 2oemB1 ARG 69 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 2oemB1 ARG 69 HG3 0.01 -0.01 -0.07 -0.04 1.67 1.57 2oemB1 ARG 69 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 2oemB1 ARG 69 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2oemB1 LEU 70 H 0.02 0.18 0.10 -0.55 8.37 8.13 2oemB1 LEU 70 HA -0.04 0.20 0.80 -0.75 4.35 4.55 2oemB1 LEU 70 HB2 0.01 -0.04 0.01 -0.04 1.64 1.58 2oemB1 LEU 70 HB3 -0.03 0.05 -0.12 -0.04 1.64 1.50 2oemB1 LEU 70 HG -0.21 -0.06 -0.27 -0.04 1.64 1.07 2oemB1 LEU 70 HD13 -0.08 0.06 -0.64 -0.04 0.93 0.23 2oemB1 LEU 70 HD23 -0.69 0.01 -0.14 -0.04 0.89 0.04 2oemB1 LYS 71 H -0.03 0.65 0.27 -0.55 8.42 8.75 2oemB1 LYS 71 HA -0.02 0.01 0.57 -0.75 4.32 4.13 2oemB1 LYS 71 HB2 -0.04 0.14 0.14 -0.04 1.87 2.07 2oemB1 LYS 71 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.74 2oemB1 LYS 71 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.39 2oemB1 LYS 71 HG3 -0.02 0.05 0.03 -0.04 1.46 1.47 2oemB1 LYS 71 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.51 2oemB1 LYS 71 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.55 2oemB1 LYS 71 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 2oemB1 LYS 71 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2oemB1 ARG 72 H -0.06 0.22 0.20 -0.55 8.46 8.27 2oemB1 ARG 72 HA -0.22 0.46 1.13 -0.75 4.34 4.96 2oemB1 ARG 72 HB2 -0.10 -0.00 -0.01 -0.04 1.90 1.75 2oemB1 ARG 72 HB3 -0.26 0.03 0.07 -0.04 1.80 1.59 2oemB1 ARG 72 HG2 -0.34 0.07 -0.10 -0.04 1.67 1.27 2oemB1 ARG 72 HG3 -0.04 -0.00 -0.18 -0.04 1.67 1.41 2oemB1 ARG 72 HD2 -0.06 0.04 -0.01 -0.04 3.22 3.15 2oemB1 ARG 72 HD3 0.18 -0.12 0.03 -0.04 3.22 3.26 2oemB1 ALA 73 H -0.14 0.59 0.38 -0.55 8.40 8.68 2oemB1 ALA 73 HA -0.05 0.14 0.71 -0.75 4.34 4.38 2oemB1 ALA 73 HB3 -0.04 -0.00 -0.15 -0.04 1.41 1.18 2oemB1 ILE 74 H -0.03 0.62 0.35 -0.55 8.25 8.64 2oemB1 ILE 74 HA -0.00 0.38 1.09 -0.75 4.18 4.90 2oemB1 ILE 74 HB -0.02 -0.10 0.23 -0.04 1.89 1.95 2oemB1 ILE 74 HG12 -0.03 0.07 -0.01 -0.04 1.49 1.48 2oemB1 ILE 74 HG13 -0.03 -0.06 -0.05 -0.04 1.21 1.02 2oemB1 ILE 74 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 2oemB1 ILE 74 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2oemB1 VAL 75 H 0.07 0.67 0.34 -0.55 8.24 8.77 2oemB1 VAL 75 HA 0.02 0.24 1.15 -0.75 4.13 4.79 2oemB1 VAL 75 HB 0.13 0.01 0.06 -0.04 2.12 2.28 2oemB1 VAL 75 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.82 2oemB1 VAL 75 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 2oemB1 LYS 76 H 0.00 0.62 0.39 -0.55 8.42 8.88 2oemB1 LYS 76 HA -0.02 0.46 1.19 -0.75 4.32 5.19 2oemB1 LYS 76 HB2 -0.04 -0.16 0.17 -0.04 1.87 1.80 2oemB1 LYS 76 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.72 2oemB1 LYS 76 HG2 -0.06 0.03 -0.16 -0.04 1.46 1.23 2oemB1 LYS 76 HG3 -0.03 -0.03 -0.26 -0.04 1.46 1.10 2oemB1 LYS 76 HD2 -0.04 -0.02 -0.12 -0.04 1.69 1.46 2oemB1 LYS 76 HD3 -0.06 0.03 -0.13 -0.04 1.68 1.49 2oemB1 LYS 76 HE2 -0.06 -0.00 -0.13 -0.04 2.99 2.76 2oemB1 LYS 76 HE3 -0.04 -0.03 -0.14 -0.04 2.99 2.74 2oemB1 ILE 77 H 0.01 0.67 0.39 -0.55 8.25 8.77 2oemB1 ILE 77 HA -0.11 0.12 1.17 -0.75 4.18 4.61 2oemB1 ILE 77 HB 0.08 0.02 0.08 -0.04 1.89 2.03 2oemB1 ILE 77 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.26 2oemB1 ILE 77 HG13 0.11 -0.12 -0.45 -0.04 1.21 0.72 2oemB1 ILE 77 HG23 -0.57 0.02 -0.22 -0.04 0.93 0.13 2oemB1 ILE 77 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 2oemB1 ALA 78 H -0.20 0.70 0.36 -0.55 8.40 8.71 2oemB1 ALA 78 HA -0.08 0.23 0.88 -0.75 4.34 4.62 2oemB1 ALA 78 HB3 -0.08 -0.02 -0.02 -0.04 1.41 1.25 2oemB1 TYR 79 H 0.13 0.71 0.27 -0.55 8.29 8.85 2oemB1 TYR 79 HA 0.07 0.23 0.92 -0.75 4.56 5.02 2oemB1 TYR 79 HB2 0.12 -0.08 0.18 -0.04 3.06 3.23 2oemB1 TYR 79 HB3 0.22 0.09 -0.01 -0.04 2.98 3.24 2oemB1 TYR 79 HD2 0.05 0.09 -0.03 -0.04 7.15 7.23 2oemB1 TYR 79 HE2 0.12 -0.02 -0.05 -0.04 6.85 6.87 2oemB1 PRO 80 HA 0.01 0.21 0.63 -0.51 4.44 4.78 2oemB1 PRO 80 HB2 0.06 -0.12 0.14 -0.04 2.28 2.32 2oemB1 PRO 80 HB3 -0.03 0.18 0.20 -0.04 2.02 2.34 2oemB1 PRO 80 HG2 0.03 0.01 -0.44 -0.04 2.03 1.58 2oemB1 PRO 80 HG3 -0.01 0.03 -0.08 -0.04 2.03 1.92 2oemB1 PRO 80 HD2 0.15 0.13 0.08 -0.04 3.68 4.01 2oemB1 PRO 80 HD3 0.03 0.20 0.05 -0.04 3.65 3.89 2oemB1 THR 81 H -0.08 0.57 0.30 -0.55 8.28 8.52 2oemB1 THR 81 HA -0.89 0.08 0.42 -0.75 4.39 3.25 2oemB1 THR 81 HB -0.06 0.01 0.05 -0.04 4.32 4.28 2oemB1 THR 81 HG23 -0.29 -0.02 -0.10 -0.04 1.22 0.76 2oemB1 VAL 82 H -0.09 0.15 -0.32 -0.55 8.24 7.43 2oemB1 VAL 82 HA -0.04 0.09 0.45 -0.75 4.13 3.88 2oemB1 VAL 82 HB 0.01 -0.02 0.07 -0.04 2.12 2.13 2oemB1 VAL 82 HG13 -0.05 -0.01 0.01 -0.04 0.97 0.88 2oemB1 VAL 82 HG23 -0.15 -0.00 -0.18 -0.04 0.95 0.58 2oemB1 ASN 83 H -0.09 0.40 -0.54 -0.55 8.53 7.76 2oemB1 ASN 83 HA 0.20 0.08 0.60 -0.75 4.76 4.88 2oemB1 ASN 83 HB2 0.30 0.19 0.07 -0.04 2.88 3.40 2oemB1 ASN 83 HB3 0.27 -0.04 0.09 -0.04 2.79 3.07 2oemB1 ASN 83 HD21 0.20 0.55 0.22 -0.04 7.03 7.97 2oemB1 ASN 83 HD22 0.24 -0.03 0.12 -0.04 7.74 8.03 2oemB1 PHE 84 H -0.39 0.41 -0.18 -0.55 8.34 7.63 2oemB1 PHE 84 HA 0.11 0.08 0.69 -0.75 4.62 4.75 2oemB1 PHE 84 HB2 0.13 -0.12 0.03 -0.04 3.15 3.15 2oemB1 PHE 84 HB3 0.09 0.10 -0.17 -0.04 3.06 3.03 2oemB1 PHE 84 HD2 0.19 0.15 -0.25 -0.04 7.28 7.32 2oemB1 PHE 84 HE2 0.06 0.00 -0.16 -0.04 7.38 7.24 2oemB1 PHE 84 HZ -0.38 -0.07 -0.06 -0.04 7.32 6.77 2oemB1 SER 85 H 0.29 0.04 0.12 -0.55 8.46 8.36 2oemB1 SER 85 HA 0.15 0.16 0.52 -0.75 4.49 4.56 2oemB1 SER 85 HB2 0.12 0.01 -0.01 -0.04 3.95 4.03 2oemB1 SER 85 HB3 0.12 0.05 0.07 -0.04 3.93 4.12 2oemB1 ALA 86 H 0.10 0.15 0.10 -0.55 8.40 8.20 2oemB1 ALA 86 HA 0.43 0.14 0.52 -0.75 4.34 4.68 2oemB1 ALA 86 HB3 -0.24 0.03 0.16 -0.04 1.41 1.32 2oemB1 ASP 87 H 0.45 0.57 0.11 -0.55 8.40 8.99 2oemB1 ASP 87 HA 0.24 0.22 0.58 -0.75 4.63 4.92 2oemB1 ASP 87 HB2 0.12 -0.07 0.10 -0.04 2.71 2.82 2oemB1 ASP 87 HB3 0.07 0.18 -0.13 -0.04 2.70 2.78 2oemB1 LEU 88 H 0.25 0.21 0.11 -0.55 8.37 8.39 2oemB1 LEU 88 HA 0.19 0.13 0.42 -0.75 4.35 4.33 2oemB1 LEU 88 HB2 0.10 -0.06 0.05 -0.04 1.64 1.69 2oemB1 LEU 88 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.65 2oemB1 LEU 88 HG 0.16 0.06 0.00 -0.04 1.64 1.82 2oemB1 LEU 88 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 2oemB1 LEU 88 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.55 2oemB1 PRO 89 HA 0.12 0.08 0.47 -0.51 4.44 4.60 2oemB1 PRO 89 HB2 0.10 0.06 0.01 -0.04 2.28 2.41 2oemB1 PRO 89 HB3 0.10 0.07 0.06 -0.04 2.02 2.21 2oemB1 PRO 89 HG2 0.09 0.11 0.04 -0.04 2.03 2.23 2oemB1 PRO 89 HG3 0.10 -0.03 0.05 -0.04 2.03 2.10 2oemB1 PRO 89 HD2 0.13 0.12 -0.01 -0.04 3.68 3.87 2oemB1 PRO 89 HD3 0.12 0.03 0.14 -0.04 3.65 3.89 2oemB1 ALA 90 H 0.16 0.16 -0.31 -0.55 8.40 7.87 2oemB1 ALA 90 HA 0.08 0.04 0.40 -0.75 4.34 4.11 2oemB1 ALA 90 HB3 0.25 0.06 0.09 -0.04 1.41 1.77 2oemB1 LEU 91 H 0.15 0.36 -0.19 -0.55 8.37 8.14 2oemB1 LEU 91 HA -0.51 0.09 0.40 -0.75 4.35 3.56 2oemB1 LEU 91 HB2 0.29 0.07 0.03 -0.04 1.64 1.99 2oemB1 LEU 91 HB3 0.15 0.04 0.16 -0.04 1.64 1.95 2oemB1 LEU 91 HG 0.05 -0.02 -0.35 -0.04 1.64 1.27 2oemB1 LEU 91 HD13 -0.17 -0.00 -0.06 -0.04 0.93 0.65 2oemB1 LEU 91 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.96 2oemB1 LEU 92 H 0.08 0.54 -0.13 -0.55 8.37 8.31 2oemB1 LEU 92 HA 0.09 0.04 0.35 -0.75 4.35 4.07 2oemB1 LEU 92 HB2 0.13 0.06 0.12 -0.04 1.64 1.91 2oemB1 LEU 92 HB3 0.16 0.01 -0.06 -0.04 1.64 1.71 2oemB1 LEU 92 HG 0.20 0.14 0.03 -0.04 1.64 1.97 2oemB1 LEU 92 HD13 0.37 -0.03 -0.04 -0.04 0.93 1.19 2oemB1 LEU 92 HD23 0.29 -0.00 -0.08 -0.04 0.89 1.06 2oemB1 VAL 93 H 0.02 0.58 -0.10 -0.55 8.24 8.19 2oemB1 VAL 93 HA 0.01 -0.02 0.37 -0.75 4.13 3.74 2oemB1 VAL 93 HB 0.01 0.08 0.13 -0.04 2.12 2.31 2oemB1 VAL 93 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2oemB1 VAL 93 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2oemB1 THR 94 H -0.16 0.54 -0.25 -0.55 8.28 7.85 2oemB1 THR 94 HA -0.13 0.06 0.48 -0.75 4.39 4.05 2oemB1 THR 94 HB -0.65 0.03 0.15 -0.04 4.32 3.81 2oemB1 THR 94 HG23 -0.35 0.01 -0.10 -0.04 1.22 0.73 2oemB1 THR 95 H -0.23 0.55 -0.08 -0.55 8.28 7.98 2oemB1 THR 95 HA -0.47 0.18 0.70 -0.75 4.39 4.05 2oemB1 THR 95 HB -0.02 -0.09 0.05 -0.04 4.32 4.22 2oemB1 THR 95 HG23 -0.40 0.01 -0.04 -0.04 1.22 0.75 2oemB1 PHE 96 H 0.07 0.53 -0.25 -0.55 8.34 8.15 2oemB1 PHE 96 HA 0.03 0.01 0.45 -0.75 4.62 4.36 2oemB1 PHE 96 HB2 0.06 -0.01 -0.43 -0.04 3.15 2.73 2oemB1 PHE 96 HB3 0.00 -0.01 0.09 -0.04 3.06 3.10 2oemB1 PHE 96 HD2 0.04 0.04 0.01 -0.04 7.28 7.33 2oemB1 PHE 96 HE2 0.01 -0.04 -0.15 -0.04 7.38 7.16 2oemB1 PHE 96 HZ 0.06 0.23 0.10 -0.04 7.32 7.68 2oemB1 GLY 97 H -0.01 0.25 -0.05 -0.55 8.43 8.07 2oemB1 GLY 97 HA2 -0.05 0.16 0.76 -0.51 4.01 4.37 2oemB1 GLY 97 HA3 -0.03 0.13 0.50 -0.51 4.01 4.10 2oemB1 LYS 98 H -0.04 0.28 0.17 -0.55 8.42 8.27 2oemB1 LYS 98 HA -0.07 0.09 0.42 -0.75 4.32 4.01 2oemB1 LYS 98 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 2oemB1 LYS 98 HB3 -0.03 0.05 0.08 -0.04 1.79 1.86 2oemB1 LYS 98 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.20 2oemB1 LYS 98 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 2oemB1 LYS 98 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 2oemB1 LYS 98 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.63 2oemB1 LYS 98 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2oemB1 LYS 98 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2oemB1 LEU 99 H -0.08 0.08 -0.33 -0.55 8.37 7.50 2oemB1 LEU 99 HA -0.08 0.06 0.32 -0.75 4.35 3.90 2oemB1 LEU 99 HB2 -0.02 0.04 -0.02 -0.04 1.64 1.59 2oemB1 LEU 99 HB3 0.01 -0.00 -0.14 -0.04 1.64 1.46 2oemB1 LEU 99 HG 0.02 0.03 -0.25 -0.04 1.64 1.40 2oemB1 LEU 99 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.76 2oemB1 LEU 99 HD23 -0.33 0.06 -0.08 -0.04 0.89 0.50 2oemB1 SER 100 H -0.44 0.29 -0.70 -0.55 8.46 7.06 2oemB1 SER 100 HA -1.00 0.09 0.35 -0.75 4.49 3.19 2oemB1 SER 100 HB2 -0.73 -0.09 0.13 -0.04 3.95 3.21 2oemB1 SER 100 HB3 -1.26 0.16 0.04 -0.04 3.93 2.83 2oemB1 LEU 101 H -0.18 0.38 -0.63 -0.55 8.37 7.39 2oemB1 LEU 101 HA -0.10 0.12 0.71 -0.75 4.35 4.32 2oemB1 LEU 101 HB2 -0.07 0.12 0.04 -0.04 1.64 1.69 2oemB1 LEU 101 HB3 -0.06 -0.09 0.13 -0.04 1.64 1.57 2oemB1 LEU 101 HG -0.12 0.09 -0.01 -0.04 1.64 1.55 2oemB1 LEU 101 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.83 2oemB1 LEU 101 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 2oemB1 ASP 102 H -0.09 0.44 -0.31 -0.55 8.40 7.89 2oemB1 ASP 102 HA -0.03 0.04 0.52 -0.75 4.63 4.41 2oemB1 ASP 102 HB2 -0.05 -0.02 0.10 -0.04 2.71 2.70 2oemB1 ASP 102 HB3 -0.03 0.08 0.17 -0.04 2.70 2.88 2oemB1 GLY 103 H 0.01 0.41 -0.07 -0.55 8.43 8.23 2oemB1 GLY 103 HA2 0.08 -0.01 0.30 -0.51 4.01 3.87 2oemB1 GLY 103 HA3 0.04 -0.04 0.43 -0.51 4.01 3.92 2oemB1 GLU 104 H 0.03 0.10 0.20 -0.55 8.60 8.38 2oemB1 GLU 104 HA 0.13 0.17 0.74 -0.75 4.29 4.58 2oemB1 GLU 104 HB2 -0.08 0.18 0.36 -0.04 2.09 2.51 2oemB1 GLU 104 HB3 -0.05 -0.02 0.18 -0.04 1.99 2.05 2oemB1 GLU 104 HG2 -0.69 -0.07 0.00 -0.04 2.34 1.55 2oemB1 GLU 104 HG3 -0.31 0.01 -0.05 -0.04 2.34 1.96 2oemB1 VAL 105 H 0.24 0.42 0.20 -0.55 8.24 8.56 2oemB1 VAL 105 HA 0.14 0.16 0.93 -0.75 4.13 4.61 2oemB1 VAL 105 HB 0.19 0.07 -0.03 -0.04 2.12 2.31 2oemB1 VAL 105 HG13 0.13 -0.04 -0.18 -0.04 0.97 0.84 2oemB1 VAL 105 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.66 2oemB1 ARG 106 H 0.17 0.44 0.27 -0.55 8.46 8.79 2oemB1 ARG 106 HA 0.18 0.23 0.76 -0.75 4.34 4.76 2oemB1 ARG 106 HB2 0.07 0.02 -0.74 -0.04 1.90 1.20 2oemB1 ARG 106 HB3 0.06 -0.09 -0.06 -0.04 1.80 1.67 2oemB1 ARG 106 HG2 -0.05 -0.14 -0.53 -0.04 1.67 0.91 2oemB1 ARG 106 HG3 -0.03 0.14 -0.58 -0.04 1.67 1.15 2oemB1 ARG 106 HD2 -0.05 0.06 -0.48 -0.04 3.22 2.71 2oemB1 ARG 106 HD3 -0.03 -0.06 -0.27 -0.04 3.22 2.83 2oemB1 LEU 107 H -0.49 0.67 0.26 -0.55 8.37 8.26 2oemB1 LEU 107 HA -0.27 0.09 0.73 -0.75 4.35 4.15 2oemB1 LEU 107 HB2 -1.34 0.06 0.07 -0.04 1.64 0.39 2oemB1 LEU 107 HB3 -0.72 -0.02 0.23 -0.04 1.64 1.10 2oemB1 LEU 107 HG -0.29 -0.10 -0.28 -0.04 1.64 0.92 2oemB1 LEU 107 HD13 -0.45 0.06 -0.00 -0.04 0.93 0.49 2oemB1 LEU 107 HD23 -0.23 -0.00 -0.13 -0.04 0.89 0.48 2oemB1 LEU 108 H -0.22 0.75 0.52 -0.55 8.37 8.86 2oemB1 LEU 108 HA -0.11 0.04 0.85 -0.75 4.35 4.37 2oemB1 LEU 108 HB2 -0.12 0.05 0.01 -0.04 1.64 1.54 2oemB1 LEU 108 HB3 -0.08 -0.07 -0.00 -0.04 1.64 1.44 2oemB1 LEU 108 HG -0.05 0.08 -0.11 -0.04 1.64 1.52 2oemB1 LEU 108 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2oemB1 LEU 108 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.65 2oemB1 ASP 109 H -0.24 0.39 0.34 -0.55 8.40 8.35 2oemB1 ASP 109 HA -0.11 0.08 0.58 -0.75 4.63 4.42 2oemB1 ASP 109 HB2 -0.11 0.04 -0.42 -0.04 2.71 2.18 2oemB1 ASP 109 HB3 -0.15 -0.04 -0.10 -0.04 2.70 2.38 2oemB1 LEU 110 H -0.19 0.29 0.17 -0.55 8.37 8.09 2oemB1 LEU 110 HA -0.27 0.27 0.89 -0.75 4.35 4.49 2oemB1 LEU 110 HB2 -0.16 -0.05 0.02 -0.04 1.64 1.41 2oemB1 LEU 110 HB3 -0.37 0.05 -0.11 -0.04 1.64 1.17 2oemB1 LEU 110 HG -0.10 -0.08 -0.38 -0.04 1.64 1.03 2oemB1 LEU 110 HD13 0.14 -0.00 -0.15 -0.04 0.93 0.88 2oemB1 LEU 110 HD23 -0.12 0.03 -0.01 -0.04 0.89 0.75 2oemB1 GLU 111 H -0.34 0.68 0.28 -0.55 8.60 8.67 2oemB1 GLU 111 HA -0.44 0.15 0.92 -0.75 4.29 4.16 2oemB1 GLU 111 HB2 -0.18 -0.03 -0.04 -0.04 2.09 1.80 2oemB1 GLU 111 HB3 -0.16 -0.06 0.16 -0.04 1.99 1.89 2oemB1 GLU 111 HG2 -0.08 0.02 -0.14 -0.04 2.34 2.11 2oemB1 GLU 111 HG3 -0.11 0.04 0.05 -0.04 2.34 2.28 2oemB1 PHE 112 H -0.22 0.21 0.12 -0.55 8.34 7.90 2oemB1 PHE 112 HA -0.03 0.23 1.01 -0.75 4.62 5.08 2oemB1 PHE 112 HB2 0.28 0.01 -0.07 -0.04 3.15 3.34 2oemB1 PHE 112 HB3 0.43 0.03 -0.03 -0.04 3.06 3.45 2oemB1 PHE 112 HD2 -0.08 0.04 -0.12 -0.04 7.28 7.08 2oemB1 PHE 112 HE2 0.01 0.01 -0.14 -0.04 7.38 7.22 2oemB1 PHE 112 HZ 0.05 -0.04 -0.14 -0.04 7.32 7.15 2oemB1 PRO 113 HA 0.11 0.10 0.55 -0.51 4.44 4.69 2oemB1 PRO 113 HB2 0.13 -0.05 0.06 -0.04 2.28 2.38 2oemB1 PRO 113 HB3 0.08 0.10 0.15 -0.04 2.02 2.31 2oemB1 PRO 113 HG2 0.32 -0.13 0.07 -0.04 2.03 2.25 2oemB1 PRO 113 HG3 0.10 0.05 -0.02 -0.04 2.03 2.12 2oemB1 PRO 113 HD2 0.13 0.07 0.14 -0.04 3.68 3.99 2oemB1 PRO 113 HD3 0.06 0.47 0.09 -0.04 3.65 4.23 2oemB1 ASP 114 H 0.09 0.17 0.20 -0.55 8.40 8.31 2oemB1 ASP 114 HA 0.10 0.13 0.35 -0.75 4.63 4.45 2oemB1 ASP 114 HB2 0.03 0.05 0.17 -0.04 2.71 2.93 2oemB1 ASP 114 HB3 0.04 -0.06 0.12 -0.04 2.70 2.76 2oemB1 GLU 115 H 0.11 0.04 -0.23 -0.55 8.60 7.98 2oemB1 GLU 115 HA 0.06 0.11 0.34 -0.75 4.29 4.05 2oemB1 GLU 115 HB2 0.07 -0.01 0.07 -0.04 2.09 2.17 2oemB1 GLU 115 HB3 0.12 -0.03 -0.01 -0.04 1.99 2.03 2oemB1 GLU 115 HG2 0.08 0.04 -0.18 -0.04 2.34 2.25 2oemB1 GLU 115 HG3 0.04 0.02 0.03 -0.04 2.34 2.40 2oemB1 TRP 116 H 0.36 0.26 -0.37 -0.55 7.97 7.67 2oemB1 TRP 116 HA 0.11 0.09 0.46 -0.75 4.62 4.53 2oemB1 TRP 116 HB2 0.13 -0.08 0.04 -0.04 3.23 3.28 2oemB1 TRP 116 HB3 0.19 0.05 0.02 -0.04 3.23 3.45 2oemB1 TRP 116 HD1 0.06 -0.00 -0.04 -0.04 7.22 7.19 2oemB1 TRP 116 HE1 0.14 0.09 -0.09 -0.04 10.20 10.30 2oemB1 TRP 116 HE3 -0.20 0.02 -0.28 -0.04 7.59 7.09 2oemB1 TRP 116 HZ2 0.51 0.03 -0.08 -0.04 7.44 7.86 2oemB1 TRP 116 HZ3 -1.46 -0.01 -0.17 -0.04 7.13 5.46 2oemB1 TRP 116 HH2 -0.22 -0.07 -0.17 -0.04 7.19 6.68 2oemB1 LYS 117 H 0.38 0.38 -0.12 -0.55 8.42 8.52 2oemB1 LYS 117 HA 0.28 -0.02 0.29 -0.75 4.32 4.11 2oemB1 LYS 117 HB2 0.07 0.16 0.08 -0.04 1.87 2.14 2oemB1 LYS 117 HB3 0.07 0.03 -0.04 -0.04 1.79 1.82 2oemB1 LYS 117 HG2 0.49 -0.07 -0.04 -0.04 1.46 1.80 2oemB1 LYS 117 HG3 0.42 0.04 -0.21 -0.04 1.46 1.67 2oemB1 LYS 117 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 2oemB1 LYS 117 HD3 0.05 0.02 -0.00 -0.04 1.68 1.70 2oemB1 LYS 117 HE2 0.37 -0.09 0.02 -0.04 2.99 3.25 2oemB1 LYS 117 HE3 0.25 0.29 -0.03 -0.04 2.99 3.47 2oemB1 ARG 118 H 0.08 0.31 -0.42 -0.55 8.46 7.87 2oemB1 ARG 118 HA 0.04 0.17 0.38 -0.75 4.34 4.18 2oemB1 ARG 118 HB2 -0.00 0.10 0.04 -0.04 1.90 2.00 2oemB1 ARG 118 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.80 2oemB1 ARG 118 HG2 -0.05 0.05 0.02 -0.04 1.67 1.65 2oemB1 ARG 118 HG3 -0.00 0.18 0.02 -0.04 1.67 1.82 2oemB1 ARG 118 HD2 -0.00 -0.08 -0.04 -0.04 3.22 3.06 2oemB1 ARG 118 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 2oemB1 GLN 119 H -0.12 0.48 -0.58 -0.55 8.47 7.70 2oemB1 GLN 119 HA -0.26 0.06 0.62 -0.75 4.36 4.02 2oemB1 GLN 119 HB2 -0.81 0.09 0.06 -0.04 2.15 1.45 2oemB1 GLN 119 HB3 -0.61 -0.08 0.17 -0.04 2.02 1.46 2oemB1 GLN 119 HG2 -0.21 -0.05 0.02 -0.04 2.40 2.11 2oemB1 GLN 119 HG3 -0.20 0.12 0.04 -0.04 2.39 2.31 2oemB1 GLN 119 HE21 -0.07 -0.06 0.02 -0.04 6.97 6.82 2oemB1 GLN 119 HE22 -0.13 -0.01 0.03 -0.04 7.69 7.54 2oemB1 PHE 120 H 0.08 0.51 -0.29 -0.55 8.34 8.09 2oemB1 PHE 120 HA -0.16 0.08 0.81 -0.75 4.62 4.59 2oemB1 PHE 120 HB2 -0.04 0.14 0.09 -0.04 3.15 3.30 2oemB1 PHE 120 HB3 -0.24 0.07 0.02 -0.04 3.06 2.87 2oemB1 PHE 120 HD2 -0.39 0.09 -0.06 -0.04 7.28 6.87 2oemB1 PHE 120 HE2 -1.49 -0.15 -0.16 -0.04 7.38 5.54 2oemB1 PHE 120 HZ -0.46 -0.16 -0.48 -0.04 7.32 6.18 2oemB1 PRO 121 HA 0.03 0.11 0.61 -0.51 4.44 4.67 2oemB1 PRO 121 HB2 -0.07 0.15 -0.10 -0.04 2.28 2.22 2oemB1 PRO 121 HB3 -0.07 -0.08 0.02 -0.04 2.02 1.85 2oemB1 PRO 121 HG2 -0.10 0.10 -0.05 -0.04 2.03 1.94 2oemB1 PRO 121 HG3 -0.07 -0.02 0.09 -0.04 2.03 1.99 2oemB1 PRO 121 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 2oemB1 PRO 121 HD3 -0.08 0.06 0.21 -0.04 3.65 3.79 2oemB1 GLY 122 H -0.33 0.40 -0.01 -0.55 8.43 7.94 2oemB1 GLY 122 HA2 -0.57 0.18 0.32 -0.51 4.01 3.43 2oemB1 GLY 122 HA3 -0.12 0.02 0.48 -0.51 4.01 3.88 2oemB1 PRO 123 HA -0.04 0.07 0.19 -0.51 4.44 4.15 2oemB1 PRO 123 HB2 -0.02 -0.09 -0.20 -0.04 2.28 1.94 2oemB1 PRO 123 HB3 -0.01 -0.12 -0.15 -0.04 2.02 1.70 2oemB1 PRO 123 HG2 -0.01 0.10 -0.32 -0.04 2.03 1.76 2oemB1 PRO 123 HG3 -0.03 0.17 -0.04 -0.04 2.03 2.09 2oemB1 PRO 123 HD2 0.04 -0.04 0.13 -0.04 3.68 3.78 2oemB1 PRO 123 HD3 -0.08 0.18 0.12 -0.04 3.65 3.83 2oemB1 ARG 124 H -0.06 0.09 0.13 -0.55 8.46 8.07 2oemB1 ARG 124 HA -0.21 0.22 0.52 -0.75 4.34 4.11 2oemB1 ARG 124 HB2 -0.21 0.12 0.10 -0.04 1.90 1.88 2oemB1 ARG 124 HB3 -0.34 -0.12 0.05 -0.04 1.80 1.35 2oemB1 ARG 124 HG2 -1.26 -0.03 -0.21 -0.04 1.67 0.13 2oemB1 ARG 124 HG3 -0.40 0.03 0.04 -0.04 1.67 1.30 2oemB1 ARG 124 HD2 -0.25 -0.05 -0.18 -0.04 3.22 2.70 2oemB1 ARG 124 HD3 -0.33 0.02 -0.05 -0.04 3.22 2.83 2oemB1 PHE 125 H 0.03 -0.12 -0.02 -0.55 8.34 7.68 2oemB1 PHE 125 HA -0.02 0.26 0.91 -0.75 4.62 5.01 2oemB1 PHE 125 HB2 -0.05 -0.09 0.06 -0.04 3.15 3.03 2oemB1 PHE 125 HB3 -0.03 -0.09 -0.11 -0.04 3.06 2.79 2oemB1 PHE 125 HD2 -0.00 -0.09 -0.05 -0.04 7.28 7.09 2oemB1 PHE 125 HE2 0.00 -0.02 -0.34 -0.04 7.38 6.98 2oemB1 PHE 125 HZ -0.00 0.25 -0.10 -0.04 7.32 7.43 2oemB1 GLY 126 H 0.06 -0.07 0.07 -0.55 8.43 7.94 2oemB1 GLY 126 HA2 -0.06 0.24 0.43 -0.51 4.01 4.10 2oemB1 GLY 126 HA3 -0.04 0.06 0.41 -0.51 4.01 3.93 2oemB1 ILE 127 H -0.21 0.47 0.18 -0.55 8.25 8.15 2oemB1 ILE 127 HA -0.61 0.04 0.33 -0.75 4.18 3.19 2oemB1 ILE 127 HB -0.32 -0.05 0.12 -0.04 1.89 1.60 2oemB1 ILE 127 HG12 -1.46 -0.04 -0.17 -0.04 1.49 -0.22 2oemB1 ILE 127 HG13 -0.41 0.08 -0.41 -0.04 1.21 0.42 2oemB1 ILE 127 HG23 -0.66 0.00 -0.14 -0.04 0.93 0.10 2oemB1 ILE 127 HD13 -0.32 0.04 -0.05 -0.04 0.88 0.51 2oemB1 ASP 128 H -0.11 0.12 -0.04 -0.55 8.40 7.82 2oemB1 ASP 128 HA -0.10 0.05 0.37 -0.75 4.63 4.20 2oemB1 ASP 128 HB2 -0.02 0.06 0.12 -0.04 2.71 2.83 2oemB1 ASP 128 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 2oemB1 GLY 129 H 0.03 0.44 -0.21 -0.55 8.43 8.14 2oemB1 GLY 129 HA2 0.12 0.02 0.39 -0.51 4.01 4.03 2oemB1 GLY 129 HA3 0.23 0.07 0.26 -0.51 4.01 4.06 2oemB1 ILE 130 H 0.03 0.62 -0.27 -0.55 8.25 8.08 2oemB1 ILE 130 HA -0.03 0.04 0.44 -0.75 4.18 3.87 2oemB1 ILE 130 HB 0.23 0.11 0.04 -0.04 1.89 2.23 2oemB1 ILE 130 HG12 -0.12 0.27 -0.05 -0.04 1.49 1.55 2oemB1 ILE 130 HG13 -0.75 -0.05 -0.14 -0.04 1.21 0.23 2oemB1 ILE 130 HG23 0.09 -0.02 -0.20 -0.04 0.93 0.77 2oemB1 ILE 130 HD13 -0.09 -0.03 -0.09 -0.04 0.88 0.62 2oemB1 ARG 131 H 0.09 0.60 -0.10 -0.55 8.46 8.50 2oemB1 ARG 131 HA 0.12 0.03 0.43 -0.75 4.34 4.16 2oemB1 ARG 131 HB2 -0.10 0.07 0.16 -0.04 1.90 1.99 2oemB1 ARG 131 HB3 -0.16 -0.01 -0.03 -0.04 1.80 1.55 2oemB1 ARG 131 HG2 0.16 0.07 0.08 -0.04 1.67 1.94 2oemB1 ARG 131 HG3 0.16 0.07 0.06 -0.04 1.67 1.92 2oemB1 ARG 131 HD2 -0.21 -0.08 -0.05 -0.04 3.22 2.84 2oemB1 ARG 131 HD3 -0.27 -0.08 0.09 -0.04 3.22 2.91 2oemB1 ASP 132 H 0.09 0.45 -0.29 -0.55 8.40 8.11 2oemB1 ASP 132 HA 0.17 0.02 0.48 -0.75 4.63 4.55 2oemB1 ASP 132 HB2 0.09 0.12 0.14 -0.04 2.71 3.01 2oemB1 ASP 132 HB3 0.07 -0.03 -0.01 -0.04 2.70 2.69 2oemB1 ARG 133 H 0.02 0.43 -0.15 -0.55 8.46 8.21 2oemB1 ARG 133 HA -0.03 0.02 0.41 -0.75 4.34 3.99 2oemB1 ARG 133 HB2 -0.06 0.04 0.21 -0.04 1.90 2.05 2oemB1 ARG 133 HB3 -0.08 -0.04 0.00 -0.04 1.80 1.64 2oemB1 ARG 133 HG2 -0.15 0.08 0.07 -0.04 1.67 1.63 2oemB1 ARG 133 HG3 -0.40 -0.06 0.02 -0.04 1.67 1.18 2oemB1 ARG 133 HD2 -0.14 0.01 0.06 -0.04 3.22 3.11 2oemB1 ARG 133 HD3 -0.07 -0.01 0.06 -0.04 3.22 3.16 2oemB1 VAL 134 H 0.04 0.37 -0.25 -0.55 8.24 7.85 2oemB1 VAL 134 HA 0.00 0.14 0.75 -0.75 4.13 4.27 2oemB1 VAL 134 HB 0.03 -0.07 -0.01 -0.04 2.12 2.03 2oemB1 VAL 134 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.96 2oemB1 VAL 134 HG23 0.01 -0.03 0.07 -0.04 0.95 0.96 2oemB1 GLY 135 H 0.07 0.24 -0.31 -0.55 8.43 7.88 2oemB1 GLY 135 HA2 0.06 -0.01 0.31 -0.51 4.01 3.86 2oemB1 GLY 135 HA3 0.03 0.03 0.46 -0.51 4.01 4.01 2oemB1 VAL 136 H 0.13 0.27 -0.05 -0.55 8.24 8.04 2oemB1 VAL 136 HA 0.11 0.15 1.03 -0.75 4.13 4.66 2oemB1 VAL 136 HB 0.07 -0.07 0.06 -0.04 2.12 2.13 2oemB1 VAL 136 HG13 0.06 0.00 -0.19 -0.04 0.97 0.80 2oemB1 VAL 136 HG23 0.04 0.03 -0.17 -0.04 0.95 0.81 2oemB1 HIS 137 H 0.19 0.19 0.14 -0.55 8.41 8.38 2oemB1 HIS 137 HA 0.05 0.18 0.82 -0.75 4.63 4.93 2oemB1 HIS 137 HB2 0.03 0.01 0.03 -0.04 3.26 3.30 2oemB1 HIS 137 HB3 0.03 -0.03 -0.01 -0.04 3.20 3.14 2oemB1 HIS 137 HD2 0.04 -0.01 -0.76 -0.04 6.97 6.20 2oemB1 HIS 137 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.64 2oemB1 ASN 138 H 0.04 0.12 0.05 -0.55 8.53 8.19 2oemB1 ASN 138 HA 0.05 -0.04 0.38 -0.75 4.76 4.40 2oemB1 ASN 138 HB2 0.07 0.24 0.31 -0.04 2.88 3.46 2oemB1 ASN 138 HB3 0.05 -0.01 0.05 -0.04 2.79 2.84 2oemB1 ASN 138 HD21 0.06 -0.03 -0.07 -0.04 7.03 6.95 2oemB1 ASN 138 HD22 0.06 0.06 -0.07 -0.04 7.74 7.75 2oemB1 ARG 139 H 0.06 0.34 0.15 -0.55 8.46 8.46 2oemB1 ARG 139 HA 0.05 0.03 0.43 -0.75 4.34 4.10 2oemB1 ARG 139 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 2oemB1 ARG 139 HB3 0.04 -0.08 0.11 -0.04 1.80 1.83 2oemB1 ARG 139 HG2 0.05 0.01 0.01 -0.04 1.67 1.70 2oemB1 ARG 139 HG3 0.04 0.14 -0.30 -0.04 1.67 1.51 2oemB1 ARG 139 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 2oemB1 ARG 139 HD3 0.03 -0.07 -0.00 -0.04 3.22 3.14 2oemB1 PRO 140 HA 0.10 0.24 0.66 -0.51 4.44 4.93 2oemB1 PRO 140 HB2 0.03 -0.11 -0.00 -0.04 2.28 2.15 2oemB1 PRO 140 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 2oemB1 PRO 140 HG2 0.06 -0.08 0.06 -0.04 2.03 2.04 2oemB1 PRO 140 HG3 0.08 0.09 0.23 -0.04 2.03 2.39 2oemB1 PRO 140 HD2 0.05 0.00 0.20 -0.04 3.68 3.89 2oemB1 PRO 140 HD3 0.06 0.08 0.25 -0.04 3.65 3.99 2oemB1 LEU 141 H -0.05 0.35 0.33 -0.55 8.37 8.46 2oemB1 LEU 141 HA -0.04 0.18 0.62 -0.75 4.35 4.36 2oemB1 LEU 141 HB2 -0.29 -0.09 -0.00 -0.04 1.64 1.21 2oemB1 LEU 141 HB3 -0.14 -0.06 0.05 -0.04 1.64 1.44 2oemB1 LEU 141 HG -0.13 0.06 0.00 -0.04 1.64 1.53 2oemB1 LEU 141 HD13 -0.28 -0.02 -0.13 -0.04 0.93 0.47 2oemB1 LEU 141 HD23 0.02 0.06 -0.11 -0.04 0.89 0.82 2oemB1 LEU 142 H -0.09 0.21 0.23 -0.55 8.37 8.18 2oemB1 LEU 142 HA -0.18 0.26 1.00 -0.75 4.35 4.68 2oemB1 LEU 142 HB2 -0.07 0.09 -0.08 -0.04 1.64 1.54 2oemB1 LEU 142 HB3 -0.08 0.01 0.18 -0.04 1.64 1.71 2oemB1 LEU 142 HG -0.18 -0.09 -0.24 -0.04 1.64 1.08 2oemB1 LEU 142 HD13 -0.47 0.02 0.03 -0.04 0.93 0.47 2oemB1 LEU 142 HD23 -0.00 0.03 -0.14 -0.04 0.89 0.74 2oemB1 MET 143 H -0.25 0.64 0.37 -0.55 8.47 8.68 2oemB1 MET 143 HA -0.16 0.33 1.03 -0.75 4.52 4.97 2oemB1 MET 143 HB2 -0.17 0.03 -0.23 -0.04 2.15 1.74 2oemB1 MET 143 HB3 -0.19 -0.07 -0.09 -0.04 2.03 1.64 2oemB1 MET 143 HG2 -0.15 -0.08 -0.30 -0.04 2.63 2.07 2oemB1 MET 143 HG3 -0.14 0.13 -0.26 -0.04 2.56 2.25 2oemB1 MET 143 HE3 -0.17 -0.03 -0.22 -0.04 2.10 1.64 2oemB1 SER 144 H -0.16 0.63 0.36 -0.55 8.46 8.74 2oemB1 SER 144 HA -0.18 0.04 0.84 -0.75 4.49 4.43 2oemB1 SER 144 HB2 -0.22 0.02 0.03 -0.04 3.95 3.73 2oemB1 SER 144 HB3 -0.21 0.02 -0.14 -0.04 3.93 3.56 2oemB1 ILE 145 H -0.05 0.51 -0.08 -0.55 8.25 8.09 2oemB1 ILE 145 HA 0.00 0.23 0.87 -0.75 4.18 4.54 2oemB1 ILE 145 HB 0.06 -0.13 -0.31 -0.04 1.89 1.46 2oemB1 ILE 145 HG12 -0.00 0.20 -0.23 -0.04 1.49 1.42 2oemB1 ILE 145 HG13 -0.05 -0.12 -0.34 -0.04 1.21 0.66 2oemB1 ILE 145 HG23 0.09 0.10 -0.16 -0.04 0.93 0.92 2oemB1 ILE 145 HD13 0.02 -0.05 -0.03 -0.04 0.88 0.78 2oemB1 PHE 146 H 0.22 0.18 0.03 -0.55 8.34 8.22 2oemB1 PHE 146 HA 0.07 0.09 0.36 -0.75 4.62 4.40 2oemB1 PHE 146 HB2 0.02 -0.11 0.08 -0.04 3.15 3.09 2oemB1 PHE 146 HB3 0.00 -0.01 -0.15 -0.04 3.06 2.86 2oemB1 PHE 146 HD2 0.00 0.04 -0.05 -0.04 7.28 7.23 2oemB1 PHE 146 HE2 -0.27 0.10 -0.10 -0.04 7.38 7.06 2oemB1 PHE 146 HZ -0.38 0.05 -0.07 -0.04 7.32 6.89 2oemB1 LYS 147 H -0.14 0.21 0.16 -0.55 8.42 8.10 2oemB1 LYS 147 HA 0.01 0.08 0.87 -0.75 4.32 4.52 2oemB1 LYS 147 HB2 -0.21 0.07 0.08 -0.04 1.87 1.77 2oemB1 LYS 147 HB3 -0.84 0.01 0.15 -0.04 1.79 1.07 2oemB1 LYS 147 HG2 -0.05 0.03 -0.37 -0.04 1.46 1.03 2oemB1 LYS 147 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.35 2oemB1 LYS 147 HD2 0.04 0.03 -0.03 -0.04 1.69 1.70 2oemB1 LYS 147 HD3 -0.16 -0.01 -0.01 -0.04 1.68 1.46 2oemB1 LYS 147 HE2 0.07 0.06 -0.06 -0.04 2.99 3.02 2oemB1 LYS 147 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.90 2oemB1 GLY 148 H 0.02 0.13 0.12 -0.55 8.43 8.16 2oemB1 GLY 148 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2oemB1 GLY 148 HA3 0.02 0.11 0.31 -0.51 4.01 3.94 2oemB1 MET 149 H 0.03 0.02 -0.24 -0.55 8.47 7.73 2oemB1 MET 149 HA 0.05 0.21 0.48 -0.75 4.52 4.50 2oemB1 MET 149 HB2 -0.03 0.01 -0.14 -0.04 2.15 1.95 2oemB1 MET 149 HB3 -0.06 -0.05 -0.08 -0.04 2.03 1.80 2oemB1 MET 149 HG2 -0.29 0.02 -0.09 -0.04 2.63 2.23 2oemB1 MET 149 HG3 -0.08 -0.02 -0.08 -0.04 2.56 2.33 2oemB1 MET 149 HE3 0.15 0.03 -0.18 -0.04 2.10 2.06 2oemB1 ILE 150 H -0.00 -0.01 -0.17 -0.55 8.25 7.51 2oemB1 ILE 150 HA -0.00 0.03 0.42 -0.75 4.18 3.87 2oemB1 ILE 150 HB 0.01 -0.01 0.06 -0.04 1.89 1.91 2oemB1 ILE 150 HG12 0.02 0.05 0.03 -0.04 1.49 1.55 2oemB1 ILE 150 HG13 0.00 -0.15 -0.02 -0.04 1.21 1.01 2oemB1 ILE 150 HG23 0.02 0.02 -0.12 -0.04 0.93 0.80 2oemB1 ILE 150 HD13 0.04 0.03 -0.01 -0.04 0.88 0.90 2oemB1 GLY 151 H -0.01 0.12 0.22 -0.55 8.43 8.21 2oemB1 GLY 151 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 2oemB1 GLY 151 HA3 -0.03 0.15 0.61 -0.51 4.01 4.23 2oemB1 ARG 152 H -0.04 0.51 -0.20 -0.55 8.46 8.17 2oemB1 ARG 152 HA -0.11 0.11 0.64 -0.75 4.34 4.22 2oemB1 ARG 152 HB2 0.01 0.03 0.01 -0.04 1.90 1.92 2oemB1 ARG 152 HB3 -0.09 -0.14 0.10 -0.04 1.80 1.63 2oemB1 ARG 152 HG2 -0.12 0.03 -0.32 -0.04 1.67 1.21 2oemB1 ARG 152 HG3 -0.07 0.01 0.06 -0.04 1.67 1.63 2oemB1 ARG 152 HD2 -1.33 -0.10 -0.00 -0.04 3.22 1.75 2oemB1 ARG 152 HD3 -0.38 -0.03 -0.10 -0.04 3.22 2.67 2oemB1 ASP 153 H 0.01 0.07 0.16 -0.55 8.40 8.09 2oemB1 ASP 153 HA 0.01 0.31 0.85 -0.75 4.63 5.05 2oemB1 ASP 153 HB2 0.02 -0.03 0.22 -0.04 2.71 2.87 2oemB1 ASP 153 HB3 0.01 0.11 0.05 -0.04 2.70 2.82 2oemB1 LEU 154 H 0.02 0.30 0.21 -0.55 8.37 8.35 2oemB1 LEU 154 HA 0.01 0.09 0.41 -0.75 4.35 4.10 2oemB1 LEU 154 HB2 0.01 -0.01 0.16 -0.04 1.64 1.76 2oemB1 LEU 154 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 2oemB1 LEU 154 HG 0.01 0.28 0.23 -0.04 1.64 2.11 2oemB1 LEU 154 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 2oemB1 LEU 154 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2oemB1 ALA 155 H 0.04 0.10 -0.13 -0.55 8.40 7.86 2oemB1 ALA 155 HA 0.02 0.14 0.45 -0.75 4.34 4.20 2oemB1 ALA 155 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2oemB1 TYR 156 H 0.15 0.08 -0.27 -0.55 8.29 7.70 2oemB1 TYR 156 HA 0.01 0.09 0.44 -0.75 4.56 4.35 2oemB1 TYR 156 HB2 -0.01 -0.08 0.12 -0.04 3.06 3.05 2oemB1 TYR 156 HB3 -0.02 0.13 0.08 -0.04 2.98 3.13 2oemB1 TYR 156 HD2 -0.00 -0.01 -0.08 -0.04 7.15 7.01 2oemB1 TYR 156 HE2 0.01 0.07 -0.04 -0.04 6.85 6.84 2oemB1 LEU 157 H 0.07 0.41 -0.14 -0.55 8.37 8.16 2oemB1 LEU 157 HA -0.05 0.01 0.37 -0.75 4.35 3.93 2oemB1 LEU 157 HB2 -0.09 0.02 0.00 -0.04 1.64 1.53 2oemB1 LEU 157 HB3 -0.04 0.10 0.12 -0.04 1.64 1.77 2oemB1 LEU 157 HG -0.59 -0.05 -0.03 -0.04 1.64 0.92 2oemB1 LEU 157 HD13 -0.15 -0.00 -0.07 -0.04 0.93 0.66 2oemB1 LEU 157 HD23 -0.08 0.02 -0.31 -0.04 0.89 0.48 2oemB1 THR 158 H -0.00 0.58 -0.12 -0.55 8.28 8.19 2oemB1 THR 158 HA -0.01 0.06 0.37 -0.75 4.39 4.06 2oemB1 THR 158 HB -0.01 0.01 0.02 -0.04 4.32 4.30 2oemB1 THR 158 HG23 -0.00 0.05 -0.03 -0.04 1.22 1.19 2oemB1 SER 159 H -0.05 0.45 -0.22 -0.55 8.46 8.09 2oemB1 SER 159 HA -0.05 0.06 0.46 -0.75 4.49 4.21 2oemB1 SER 159 HB2 -0.07 -0.04 0.05 -0.04 3.95 3.85 2oemB1 SER 159 HB3 -0.04 0.04 0.13 -0.04 3.93 4.01 2oemB1 GLU 160 H -0.16 0.61 -0.13 -0.55 8.60 8.37 2oemB1 GLU 160 HA -0.10 -0.00 0.46 -0.75 4.29 3.89 2oemB1 GLU 160 HB2 0.10 0.12 0.15 -0.04 2.09 2.42 2oemB1 GLU 160 HB3 0.08 -0.11 0.00 -0.04 1.99 1.92 2oemB1 GLU 160 HG2 -0.89 0.09 0.06 -0.04 2.34 1.56 2oemB1 GLU 160 HG3 -0.40 -0.01 -0.01 -0.04 2.34 1.88 2oemB1 LEU 161 H 0.06 0.60 -0.18 -0.55 8.37 8.30 2oemB1 LEU 161 HA -0.32 -0.03 0.36 -0.75 4.35 3.61 2oemB1 LEU 161 HB2 0.15 0.02 0.06 -0.04 1.64 1.83 2oemB1 LEU 161 HB3 -0.03 0.09 0.12 -0.04 1.64 1.78 2oemB1 LEU 161 HG -0.12 0.03 -0.21 -0.04 1.64 1.30 2oemB1 LEU 161 HD13 -0.32 -0.02 -0.06 -0.04 0.93 0.49 2oemB1 LEU 161 HD23 -0.21 0.01 -0.02 -0.04 0.89 0.63 2oemB1 LYS 162 H -0.05 0.52 -0.23 -0.55 8.42 8.10 2oemB1 LYS 162 HA -0.05 0.07 0.36 -0.75 4.32 3.94 2oemB1 LYS 162 HB2 -0.04 0.09 0.16 -0.04 1.87 2.04 2oemB1 LYS 162 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.66 2oemB1 LYS 162 HG2 -0.03 0.06 0.01 -0.04 1.46 1.46 2oemB1 LYS 162 HG3 -0.03 0.17 0.09 -0.04 1.46 1.65 2oemB1 LYS 162 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 2oemB1 LYS 162 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2oemB1 LYS 162 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2oemB1 LYS 162 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 2oemB1 LYS 163 H -0.06 0.44 -0.20 -0.55 8.42 8.04 2oemB1 LYS 163 HA -0.04 0.04 0.36 -0.75 4.32 3.93 2oemB1 LYS 163 HB2 -0.04 0.12 0.14 -0.04 1.87 2.05 2oemB1 LYS 163 HB3 -0.02 -0.18 -0.02 -0.04 1.79 1.53 2oemB1 LYS 163 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 2oemB1 LYS 163 HG3 -0.04 0.24 0.10 -0.04 1.46 1.71 2oemB1 LYS 163 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.61 2oemB1 LYS 163 HD3 0.01 -0.12 0.03 -0.04 1.68 1.56 2oemB1 LYS 163 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2oemB1 LYS 163 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 2oemB1 GLN 164 H -0.12 0.45 -0.30 -0.55 8.47 7.96 2oemB1 GLN 164 HA -0.13 -0.00 0.30 -0.75 4.36 3.78 2oemB1 GLN 164 HB2 -0.24 0.17 0.05 -0.04 2.15 2.08 2oemB1 GLN 164 HB3 -0.21 -0.03 -0.12 -0.04 2.02 1.62 2oemB1 GLN 164 HG2 -0.26 -0.07 -0.10 -0.04 2.40 1.93 2oemB1 GLN 164 HG3 -0.10 0.01 -0.03 -0.04 2.39 2.24 2oemB1 GLN 164 HE21 -1.34 -0.14 -0.22 -0.04 6.97 5.22 2oemB1 GLN 164 HE22 -0.40 0.40 -0.32 -0.04 7.69 7.34 2oemB1 ALA 165 H -0.11 0.51 -0.18 -0.55 8.40 8.08 2oemB1 ALA 165 HA -0.07 0.10 0.34 -0.75 4.34 3.95 2oemB1 ALA 165 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 2oemB1 LEU 166 H -0.06 0.62 -0.18 -0.55 8.37 8.20 2oemB1 LEU 166 HA -0.03 0.08 0.42 -0.75 4.35 4.06 2oemB1 LEU 166 HB2 -0.04 0.03 0.09 -0.04 1.64 1.68 2oemB1 LEU 166 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.55 2oemB1 LEU 166 HG -0.03 0.09 0.04 -0.04 1.64 1.70 2oemB1 LEU 166 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.71 2oemB1 LEU 166 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 2oemB1 GLY 167 H -0.06 0.26 -0.68 -0.55 8.43 7.40 2oemB1 GLY 167 HA2 -0.05 0.08 0.60 -0.51 4.01 4.13 2oemB1 GLY 167 HA3 -0.06 -0.02 0.36 -0.51 4.01 3.78 2oemB1 GLY 168 H -0.04 0.47 -0.55 -0.55 8.43 7.75 2oemB1 GLY 168 HA2 -0.02 0.09 0.20 -0.51 4.01 3.77 2oemB1 GLY 168 HA3 -0.02 0.06 0.51 -0.51 4.01 4.05 2oemB1 VAL 169 H -0.07 0.17 -0.10 -0.55 8.24 7.70 2oemB1 VAL 169 HA -0.07 0.04 0.45 -0.75 4.13 3.80 2oemB1 VAL 169 HB -0.13 -0.01 -0.10 -0.04 2.12 1.83 2oemB1 VAL 169 HG13 -0.13 -0.02 -0.16 -0.04 0.97 0.63 2oemB1 VAL 169 HG23 -0.12 0.02 -0.39 -0.04 0.95 0.42 2oemB1 ASP 170 H -0.08 0.37 0.36 -0.55 8.40 8.50 2oemB1 ASP 170 HA -0.03 0.32 0.74 -0.75 4.63 4.91 2oemB1 ASP 170 HB2 -0.07 -0.05 0.19 -0.04 2.71 2.74 2oemB1 ASP 170 HB3 -0.03 0.02 0.12 -0.04 2.70 2.78 2oemB1 LEU 171 H -0.10 0.30 0.25 -0.55 8.37 8.27 2oemB1 LEU 171 HA -0.05 0.33 0.81 -0.75 4.35 4.68 2oemB1 LEU 171 HB2 -0.08 0.07 -0.30 -0.04 1.64 1.30 2oemB1 LEU 171 HB3 -0.14 -0.11 -0.06 -0.04 1.64 1.29 2oemB1 LEU 171 HG -0.07 0.08 -0.19 -0.04 1.64 1.42 2oemB1 LEU 171 HD13 -0.24 -0.00 -0.22 -0.04 0.93 0.43 2oemB1 LEU 171 HD23 -0.15 -0.04 -0.25 -0.04 0.89 0.41 2oemB1 VAL 172 H -0.03 0.75 0.24 -0.55 8.24 8.65 2oemB1 VAL 172 HA -0.14 0.25 0.77 -0.75 4.13 4.25 2oemB1 VAL 172 HB -0.17 0.05 0.03 -0.04 2.12 1.99 2oemB1 VAL 172 HG13 -0.61 -0.02 -0.11 -0.04 0.97 0.20 2oemB1 VAL 172 HG23 -0.22 0.01 -0.28 -0.04 0.95 0.42 2oemB1 ASP 174 HA 0.35 -0.13 0.23 -0.75 4.63 4.32 2oemB1 ASP 174 HB2 0.05 -0.02 0.08 -0.04 2.71 2.78 2oemB1 ASP 174 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 2oemB1 ASP 175 H 0.07 0.02 0.10 -0.55 8.40 8.04 2oemB1 ASP 175 HA 0.03 0.08 0.50 -0.75 4.63 4.49 2oemB1 ASP 175 HB2 0.05 0.13 0.10 -0.04 2.71 2.95 2oemB1 ASP 175 HB3 -0.03 -0.07 0.01 -0.04 2.70 2.56 2oemB1 GLU 176 H -0.12 0.13 0.13 -0.55 8.60 8.19 2oemB1 GLU 176 HA -0.22 0.20 0.30 -0.75 4.29 3.82 2oemB1 GLU 176 HB2 -0.51 0.01 0.06 -0.04 2.09 1.61 2oemB1 GLU 176 HB3 -0.87 0.03 0.08 -0.04 1.99 1.20 2oemB1 GLU 176 HG2 -0.20 0.05 -0.36 -0.04 2.34 1.79 2oemB1 GLU 176 HG3 -0.52 -0.05 -0.04 -0.04 2.34 1.68 2oemB1 ILE 177 H -0.14 -0.02 -0.48 -0.55 8.25 7.06 2oemB1 ILE 177 HA -0.34 0.25 0.73 -0.75 4.18 4.08 2oemB1 ILE 177 HB 0.09 0.03 0.13 -0.04 1.89 2.09 2oemB1 ILE 177 HG12 -0.03 -0.09 -0.03 -0.04 1.49 1.29 2oemB1 ILE 177 HG13 -0.04 0.00 -0.23 -0.04 1.21 0.91 2oemB1 ILE 177 HG23 0.05 0.00 -0.08 -0.04 0.93 0.87 2oemB1 ILE 177 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 2oemB1 LEU 178 H -0.33 0.49 -0.46 -0.55 8.37 7.52 2oemB1 LEU 178 HA -0.14 0.04 0.67 -0.75 4.35 4.15 2oemB1 LEU 178 HB2 -0.10 -0.19 0.03 -0.04 1.64 1.35 2oemB1 LEU 178 HB3 -0.14 0.12 0.12 -0.04 1.64 1.70 2oemB1 LEU 178 HG -0.06 0.14 -0.29 -0.04 1.64 1.38 2oemB1 LEU 178 HD13 -0.05 -0.03 -0.13 -0.04 0.93 0.68 2oemB1 LEU 178 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 2oemB1 PHE 179 H 0.03 0.15 0.11 -0.55 8.34 8.08 2oemB1 PHE 179 HA 0.02 0.16 0.77 -0.75 4.62 4.81 2oemB1 PHE 179 HB2 0.00 0.01 0.03 -0.04 3.15 3.15 2oemB1 PHE 179 HB3 0.01 -0.03 0.07 -0.04 3.06 3.07 2oemB1 PHE 179 HD2 0.00 -0.03 -0.03 -0.04 7.28 7.19 2oemB1 PHE 179 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.29 2oemB1 PHE 179 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.22 2oemB1 ASP 180 H 0.18 0.05 0.11 -0.55 8.40 8.19 2oemB1 ASP 180 HA 0.09 0.23 0.48 -0.75 4.63 4.67 2oemB1 ASP 180 HB2 0.08 -0.02 0.08 -0.04 2.71 2.81 2oemB1 ASP 180 HB3 0.09 -0.04 0.10 -0.04 2.70 2.80 2oemB1 SER 181 H 0.06 0.41 0.06 -0.55 8.46 8.45 2oemB1 SER 181 HA 0.04 0.16 0.54 -0.75 4.49 4.47 2oemB1 SER 181 HB2 0.03 -0.08 0.15 -0.04 3.95 4.01 2oemB1 SER 181 HB3 0.05 0.21 -0.19 -0.04 3.93 3.96 2oemB1 GLU 182 H 0.02 0.19 0.13 -0.55 8.60 8.39 2oemB1 GLU 182 HA 0.02 0.10 0.40 -0.75 4.29 4.07 2oemB1 GLU 182 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2oemB1 GLU 182 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 2oemB1 GLU 182 HG2 0.02 0.04 0.04 -0.04 2.34 2.39 2oemB1 GLU 182 HG3 0.02 -0.06 0.10 -0.04 2.34 2.36 2oemB1 LEU 183 H 0.02 0.01 -0.15 -0.55 8.37 7.70 2oemB1 LEU 183 HA 0.01 0.08 0.47 -0.75 4.35 4.16 2oemB1 LEU 183 HB2 0.01 -0.07 0.05 -0.04 1.64 1.59 2oemB1 LEU 183 HB3 0.00 0.15 -0.02 -0.04 1.64 1.73 2oemB1 LEU 183 HG 0.00 -0.08 -0.00 -0.04 1.64 1.52 2oemB1 LEU 183 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 2oemB1 LEU 183 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2oemB1 LEU 184 H 0.02 -0.02 -0.33 -0.55 8.37 7.49 2oemB1 LEU 184 HA 0.01 0.21 0.89 -0.75 4.35 4.71 2oemB1 LEU 184 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2oemB1 LEU 184 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.61 2oemB1 LEU 184 HG -0.01 0.09 -0.27 -0.04 1.64 1.41 2oemB1 LEU 184 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.70 2oemB1 LEU 184 HD23 -0.02 0.04 -0.34 -0.04 0.89 0.53 2oemB1 PRO 185 HA 0.08 0.03 0.59 -0.51 4.44 4.63 2oemB1 PRO 185 HB2 0.04 -0.19 0.06 -0.04 2.28 2.14 2oemB1 PRO 185 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 2oemB1 PRO 185 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 2oemB1 PRO 185 HG3 0.03 0.15 0.06 -0.04 2.03 2.23 2oemB1 PRO 185 HD2 0.02 0.01 0.08 -0.04 3.68 3.74 2oemB1 PRO 185 HD3 0.02 0.25 -0.75 -0.04 3.65 3.13 2oemB1 PHE 186 H 0.21 0.14 0.21 -0.55 8.34 8.34 2oemB1 PHE 186 HA -0.01 0.13 0.37 -0.75 4.62 4.35 2oemB1 PHE 186 HB2 0.00 0.01 0.18 -0.04 3.15 3.30 2oemB1 PHE 186 HB3 -0.00 -0.08 0.18 -0.04 3.06 3.12 2oemB1 PHE 186 HD2 -0.03 -0.01 0.01 -0.04 7.28 7.21 2oemB1 PHE 186 HE2 -0.06 0.18 -0.16 -0.04 7.38 7.29 2oemB1 PHE 186 HZ -0.07 0.06 -0.09 -0.04 7.32 7.17 2oemB1 GLU 187 H 0.11 0.08 -0.09 -0.55 8.60 8.16 2oemB1 GLU 187 HA -0.28 0.16 0.41 -0.75 4.29 3.82 2oemB1 GLU 187 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 2oemB1 GLU 187 HB3 -0.03 0.08 0.00 -0.04 1.99 2.00 2oemB1 GLU 187 HG2 0.02 0.10 -0.03 -0.04 2.34 2.38 2oemB1 GLU 187 HG3 0.17 -0.09 0.04 -0.04 2.34 2.42 2oemB1 LYS 188 H -0.01 0.09 -0.33 -0.55 8.42 7.61 2oemB1 LYS 188 HA -0.02 0.06 0.48 -0.75 4.32 4.09 2oemB1 LYS 188 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 2oemB1 LYS 188 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 2oemB1 LYS 188 HG2 0.00 0.02 0.02 -0.04 1.46 1.47 2oemB1 LYS 188 HG3 0.01 -0.08 0.02 -0.04 1.46 1.37 2oemB1 LYS 188 HD2 0.02 0.07 0.06 -0.04 1.69 1.79 2oemB1 LYS 188 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 2oemB1 LYS 188 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2oemB1 LYS 188 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2oemB1 ARG 189 H -0.03 0.57 -0.15 -0.55 8.46 8.30 2oemB1 ARG 189 HA 0.05 -0.03 0.36 -0.75 4.34 3.97 2oemB1 ARG 189 HB2 -0.07 0.17 0.08 -0.04 1.90 2.04 2oemB1 ARG 189 HB3 0.18 -0.03 -0.03 -0.04 1.80 1.89 2oemB1 ARG 189 HG2 0.01 -0.11 -0.09 -0.04 1.67 1.44 2oemB1 ARG 189 HG3 0.03 0.16 -0.30 -0.04 1.67 1.52 2oemB1 ARG 189 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 2oemB1 ARG 189 HD3 -0.01 -0.02 -0.12 -0.04 3.22 3.03 2oemB1 ILE 190 H -0.19 0.35 -0.28 -0.55 8.25 7.58 2oemB1 ILE 190 HA -0.07 0.04 0.38 -0.75 4.18 3.77 2oemB1 ILE 190 HB -0.23 0.10 0.18 -0.04 1.89 1.89 2oemB1 ILE 190 HG12 -0.41 -0.02 0.03 -0.04 1.49 1.04 2oemB1 ILE 190 HG13 -0.63 0.08 0.07 -0.04 1.21 0.69 2oemB1 ILE 190 HG23 -0.13 0.02 -0.21 -0.04 0.93 0.57 2oemB1 ILE 190 HD13 -0.72 -0.01 -0.03 -0.04 0.88 0.08 2oemB1 THR 191 H -0.06 0.49 0.03 -0.55 8.28 8.20 2oemB1 THR 191 HA -0.01 0.17 0.49 -0.75 4.39 4.28 2oemB1 THR 191 HB -0.01 -0.02 0.05 -0.04 4.32 4.29 2oemB1 THR 191 HG23 -0.03 0.05 0.08 -0.04 1.22 1.27 2oemB1 GLU 192 H 0.01 0.66 0.02 -0.55 8.60 8.74 2oemB1 GLU 192 HA 0.01 0.03 0.51 -0.75 4.29 4.09 2oemB1 GLU 192 HB2 0.01 0.14 0.12 -0.04 2.09 2.33 2oemB1 GLU 192 HB3 0.01 -0.07 0.03 -0.04 1.99 1.91 2oemB1 GLU 192 HG2 0.00 0.02 0.10 -0.04 2.34 2.42 2oemB1 GLU 192 HG3 0.01 -0.09 0.03 -0.04 2.34 2.24 2oemB1 GLY 193 H 0.07 0.51 -0.26 -0.55 8.43 8.20 2oemB1 GLY 193 HA2 -0.01 -0.07 0.40 -0.51 4.01 3.82 2oemB1 GLY 193 HA3 0.13 0.15 0.31 -0.51 4.01 4.09 2oemB1 LYS 194 H 0.06 0.56 -0.16 -0.55 8.42 8.32 2oemB1 LYS 194 HA 0.04 0.03 0.43 -0.75 4.32 4.07 2oemB1 LYS 194 HB2 0.02 0.12 0.16 -0.04 1.87 2.12 2oemB1 LYS 194 HB3 0.01 0.05 0.20 -0.04 1.79 2.01 2oemB1 LYS 194 HG2 0.00 -0.09 -0.17 -0.04 1.46 1.17 2oemB1 LYS 194 HG3 0.00 -0.02 0.07 -0.04 1.46 1.48 2oemB1 LYS 194 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2oemB1 LYS 194 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2oemB1 LYS 194 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2oemB1 LYS 194 HE3 -0.02 0.10 0.16 -0.04 2.99 3.18 2oemB1 ALA 195 H 0.01 0.46 -0.15 -0.55 8.40 8.18 2oemB1 ALA 195 HA 0.01 0.03 0.42 -0.75 4.34 4.05 2oemB1 ALA 195 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 2oemB1 ALA 196 H 0.01 0.52 -0.15 -0.55 8.40 8.22 2oemB1 ALA 196 HA -0.00 -0.02 0.43 -0.75 4.34 3.99 2oemB1 ALA 196 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2oemB1 LEU 197 H 0.00 0.60 -0.13 -0.55 8.37 8.30 2oemB1 LEU 197 HA 0.00 -0.01 0.48 -0.75 4.35 4.07 2oemB1 LEU 197 HB2 0.02 0.10 0.17 -0.04 1.64 1.89 2oemB1 LEU 197 HB3 0.01 0.08 0.11 -0.04 1.64 1.80 2oemB1 LEU 197 HG -0.03 0.09 0.03 -0.04 1.64 1.69 2oemB1 LEU 197 HD13 0.03 0.06 -0.16 -0.04 0.93 0.82 2oemB1 LEU 197 HD23 -0.05 -0.03 -0.12 -0.04 0.89 0.65 2oemB1 GLN 198 H 0.02 0.52 -0.13 -0.55 8.47 8.34 2oemB1 GLN 198 HA 0.07 0.07 0.54 -0.75 4.36 4.29 2oemB1 GLN 198 HB2 0.01 0.08 0.13 -0.04 2.15 2.33 2oemB1 GLN 198 HB3 0.02 0.07 0.15 -0.04 2.02 2.22 2oemB1 GLN 198 HG2 0.02 -0.01 0.02 -0.04 2.40 2.38 2oemB1 GLN 198 HG3 0.05 -0.05 -0.09 -0.04 2.39 2.27 2oemB1 GLN 198 HE21 0.12 0.03 0.00 -0.04 6.97 7.08 2oemB1 GLN 198 HE22 0.11 -0.03 0.01 -0.04 7.69 7.73 2oemB1 GLU 199 H 0.02 0.45 -0.18 -0.55 8.60 8.34 2oemB1 GLU 199 HA 0.03 0.01 0.45 -0.75 4.29 4.02 2oemB1 GLU 199 HB2 0.01 0.20 0.21 -0.04 2.09 2.47 2oemB1 GLU 199 HB3 0.00 -0.08 0.02 -0.04 1.99 1.89 2oemB1 GLU 199 HG2 0.01 -0.06 0.05 -0.04 2.34 2.29 2oemB1 GLU 199 HG3 0.01 0.16 0.09 -0.04 2.34 2.56 2oemB1 VAL 200 H 0.02 0.39 -0.23 -0.55 8.24 7.87 2oemB1 VAL 200 HA -0.01 -0.02 0.43 -0.75 4.13 3.77 2oemB1 VAL 200 HB 0.02 0.20 0.16 -0.04 2.12 2.46 2oemB1 VAL 200 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 2oemB1 VAL 200 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 2oemB1 TYR 201 H 0.13 0.44 -0.14 -0.55 8.29 8.17 2oemB1 TYR 201 HA -0.01 0.10 0.40 -0.75 4.56 4.30 2oemB1 TYR 201 HB2 -0.01 0.09 0.14 -0.04 3.06 3.23 2oemB1 TYR 201 HB3 -0.01 0.07 0.18 -0.04 2.98 3.18 2oemB1 TYR 201 HD2 -0.01 0.04 -0.41 -0.04 7.15 6.74 2oemB1 TYR 201 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 2oemB1 GLU 202 H 0.08 0.51 -0.23 -0.55 8.60 8.42 2oemB1 GLU 202 HA -0.09 -0.01 0.34 -0.75 4.29 3.78 2oemB1 GLU 202 HB2 0.00 0.20 0.17 -0.04 2.09 2.42 2oemB1 GLU 202 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.89 2oemB1 GLU 202 HG2 0.10 0.47 0.15 -0.04 2.34 3.01 2oemB1 GLU 202 HG3 0.04 -0.12 0.02 -0.04 2.34 2.24 2oemB1 GLN 203 H -0.06 0.30 -0.31 -0.55 8.47 7.85 2oemB1 GLN 203 HA -0.07 0.18 0.97 -0.75 4.36 4.68 2oemB1 GLN 203 HB2 -0.04 -0.07 0.05 -0.04 2.15 2.05 2oemB1 GLN 203 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.92 2oemB1 GLN 203 HG2 -0.03 0.20 0.21 -0.04 2.40 2.73 2oemB1 GLN 203 HG3 -0.04 0.03 0.06 -0.04 2.39 2.40 2oemB1 GLN 203 HE21 -0.02 -0.09 -0.05 -0.04 6.97 6.77 2oemB1 GLN 203 HE22 -0.02 0.11 -0.16 -0.04 7.69 7.58 2oemB1 THR 204 H -0.11 0.56 0.16 -0.55 8.28 8.35 2oemB1 THR 204 HA -0.08 0.21 1.05 -0.75 4.39 4.82 2oemB1 THR 204 HB -0.05 -0.01 0.12 -0.04 4.32 4.34 2oemB1 THR 204 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 2oemB1 GLY 205 H -0.31 0.51 0.11 -0.55 8.43 8.20 2oemB1 GLY 205 HA2 -0.74 0.08 0.33 -0.51 4.01 3.16 2oemB1 GLY 205 HA3 -0.20 0.05 0.53 -0.51 4.01 3.88 2oemB1 LYS 206 H -0.06 0.01 -0.26 -0.55 8.42 7.56 2oemB1 LYS 206 HA 0.07 0.17 0.79 -0.75 4.32 4.60 2oemB1 LYS 206 HB2 -0.00 0.00 -0.07 -0.04 1.87 1.76 2oemB1 LYS 206 HB3 0.01 -0.07 -0.06 -0.04 1.79 1.63 2oemB1 LYS 206 HG2 -0.00 -0.01 -0.15 -0.04 1.46 1.25 2oemB1 LYS 206 HG3 0.03 0.08 -0.46 -0.04 1.46 1.07 2oemB1 LYS 206 HD2 0.03 -0.03 0.07 -0.04 1.69 1.72 2oemB1 LYS 206 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.54 2oemB1 LYS 206 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 2oemB1 LYS 206 HE3 -0.01 0.10 -0.41 -0.04 2.99 2.63 2oemB1 ARG 207 H 0.10 0.23 0.16 -0.55 8.46 8.39 2oemB1 ARG 207 HA 0.11 0.07 0.81 -0.75 4.34 4.57 2oemB1 ARG 207 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 2oemB1 ARG 207 HB3 0.04 0.14 0.19 -0.04 1.80 2.13 2oemB1 ARG 207 HG2 -0.05 0.05 -0.04 -0.04 1.67 1.59 2oemB1 ARG 207 HG3 -0.01 -0.01 -0.20 -0.04 1.67 1.40 2oemB1 ARG 207 HD2 -0.06 0.00 -0.04 -0.04 3.22 3.08 2oemB1 ARG 207 HD3 -0.02 -0.09 0.09 -0.04 3.22 3.15 2oemB1 THR 208 H 0.02 0.19 0.14 -0.55 8.28 8.08 2oemB1 THR 208 HA -0.01 0.37 0.95 -0.75 4.39 4.95 2oemB1 THR 208 HB -0.02 -0.11 -0.02 -0.04 4.32 4.14 2oemB1 THR 208 HG23 -0.06 -0.04 -0.46 -0.04 1.22 0.62 2oemB1 LEU 209 H -0.01 0.70 0.33 -0.55 8.37 8.84 2oemB1 LEU 209 HA 0.02 0.17 0.83 -0.75 4.35 4.62 2oemB1 LEU 209 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.53 2oemB1 LEU 209 HB3 0.00 -0.06 -0.01 -0.04 1.64 1.53 2oemB1 LEU 209 HG -0.00 0.10 -0.03 -0.04 1.64 1.67 2oemB1 LEU 209 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.71 2oemB1 LEU 209 HD23 -0.02 0.05 -0.16 -0.04 0.89 0.73 2oemB1 TYR 210 H 0.10 0.20 0.17 -0.55 8.29 8.22 2oemB1 TYR 210 HA -0.03 0.28 0.95 -0.75 4.56 5.01 2oemB1 TYR 210 HB2 0.01 0.04 -0.10 -0.04 3.06 2.97 2oemB1 TYR 210 HB3 -0.01 -0.02 0.13 -0.04 2.98 3.04 2oemB1 TYR 210 HD2 0.04 0.15 -0.02 -0.04 7.15 7.28 2oemB1 TYR 210 HE2 0.11 0.09 -0.22 -0.04 6.85 6.80 2oemB1 ALA 211 H 0.18 0.71 0.18 -0.55 8.40 8.93 2oemB1 ALA 211 HA -0.12 0.17 0.67 -0.75 4.34 4.31 2oemB1 ALA 211 HB3 -0.10 -0.02 -0.20 -0.04 1.41 1.04 2oemB1 VAL 212 H -0.26 0.61 0.28 -0.55 8.24 8.32 2oemB1 VAL 212 HA -0.32 0.10 0.77 -0.75 4.13 3.92 2oemB1 VAL 212 HB -0.78 0.00 -0.02 -0.04 2.12 1.28 2oemB1 VAL 212 HG13 -0.16 0.05 0.07 -0.04 0.97 0.89 2oemB1 VAL 212 HG23 -0.15 0.03 -0.07 -0.04 0.95 0.72 2oemB1 ASN 213 H -0.00 0.11 0.15 -0.55 8.53 8.25 2oemB1 ASN 213 HA 0.03 0.09 0.46 -0.75 4.76 4.58 2oemB1 ASN 213 HB2 -0.04 0.01 0.08 -0.04 2.88 2.89 2oemB1 ASN 213 HB3 -0.03 -0.00 0.07 -0.04 2.79 2.78 2oemB1 ASN 213 HD21 -0.36 0.14 -0.09 -0.04 7.03 6.69 2oemB1 ASN 213 HD22 -0.35 0.29 -0.05 -0.04 7.74 7.59 2oemB1 LEU 214 H 0.08 0.74 0.34 -0.55 8.37 8.98 2oemB1 LEU 214 HA -0.27 0.05 0.77 -0.75 4.35 4.16 2oemB1 LEU 214 HB2 -0.02 0.04 0.05 -0.04 1.64 1.67 2oemB1 LEU 214 HB3 0.03 0.02 0.20 -0.04 1.64 1.85 2oemB1 LEU 214 HG -0.21 -0.02 -0.20 -0.04 1.64 1.17 2oemB1 LEU 214 HD13 -0.36 0.01 -0.03 -0.04 0.93 0.51 2oemB1 LEU 214 HD23 -0.37 -0.00 -0.07 -0.04 0.89 0.41 2oemB1 THR 215 H -0.15 0.14 0.09 -0.55 8.28 7.81 2oemB1 THR 215 HA 0.21 0.26 0.93 -0.75 4.39 5.02 2oemB1 THR 215 HB 0.40 -0.14 0.15 -0.04 4.32 4.69 2oemB1 THR 215 HG23 0.05 0.02 -0.30 -0.04 1.22 0.95 2oemB1 GLY 216 H 0.22 0.11 0.12 -0.55 8.43 8.33 2oemB1 GLY 216 HA2 0.06 -0.01 0.33 -0.51 4.01 3.89 2oemB1 GLY 216 HA3 0.04 0.18 0.75 -0.51 4.01 4.47 2oemB1 LYS 217 H 0.05 0.09 0.12 -0.55 8.42 8.13 2oemB1 LYS 217 HA 0.12 0.12 0.47 -0.75 4.32 4.28 2oemB1 LYS 217 HB2 0.07 0.00 0.10 -0.04 1.87 2.00 2oemB1 LYS 217 HB3 0.11 -0.04 0.06 -0.04 1.79 1.88 2oemB1 LYS 217 HG2 0.04 0.06 0.05 -0.04 1.46 1.57 2oemB1 LYS 217 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 2oemB1 LYS 217 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 2oemB1 LYS 217 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 2oemB1 LYS 217 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 2oemB1 LYS 217 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2oemB1 THR 218 H 0.15 0.18 0.18 -0.55 8.28 8.25 2oemB1 THR 218 HA 0.05 0.15 0.36 -0.75 4.39 4.19 2oemB1 THR 218 HB -0.09 -0.05 0.15 -0.04 4.32 4.29 2oemB1 THR 218 HG23 -0.31 0.02 -0.06 -0.04 1.22 0.82 2oemB1 PHE 219 H 0.20 0.10 -0.10 -0.55 8.34 7.99 2oemB1 PHE 219 HA 0.00 0.16 0.51 -0.75 4.62 4.54 2oemB1 PHE 219 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 2oemB1 PHE 219 HB3 0.00 0.05 0.15 -0.04 3.06 3.22 2oemB1 PHE 219 HD2 0.01 -0.02 0.04 -0.04 7.28 7.28 2oemB1 PHE 219 HE2 0.02 0.03 -0.00 -0.04 7.38 7.39 2oemB1 PHE 219 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 2oemB1 ALA 220 H 0.04 0.41 -0.61 -0.55 8.40 7.69 2oemB1 ALA 220 HA 0.03 0.17 0.84 -0.75 4.34 4.62 2oemB1 ALA 220 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2oemB1 LEU 221 H -0.07 0.41 -0.09 -0.55 8.37 8.07 2oemB1 LEU 221 HA -0.15 0.08 0.36 -0.75 4.35 3.88 2oemB1 LEU 221 HB2 -0.20 0.10 0.15 -0.04 1.64 1.64 2oemB1 LEU 221 HB3 -0.29 0.00 -0.07 -0.04 1.64 1.24 2oemB1 LEU 221 HG -0.10 0.11 -0.12 -0.04 1.64 1.49 2oemB1 LEU 221 HD13 -0.42 -0.00 -0.05 -0.04 0.93 0.42 2oemB1 LEU 221 HD23 -0.20 0.01 -0.26 -0.04 0.89 0.39 2oemB1 LYS 222 H -0.10 0.18 -0.11 -0.55 8.42 7.83 2oemB1 LYS 222 HA -0.10 0.13 0.41 -0.75 4.32 4.01 2oemB1 LYS 222 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.80 2oemB1 LYS 222 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.72 2oemB1 LYS 222 HG2 -0.12 0.05 -0.06 -0.04 1.46 1.29 2oemB1 LYS 222 HG3 -0.12 -0.03 -0.00 -0.04 1.46 1.27 2oemB1 LYS 222 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.58 2oemB1 LYS 222 HD3 -0.08 0.05 -0.08 -0.04 1.68 1.52 2oemB1 LYS 222 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2oemB1 LYS 222 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2oemB1 ASP 223 H -0.03 0.11 -0.36 -0.55 8.40 7.58 2oemB1 ASP 223 HA -0.00 0.10 0.39 -0.75 4.63 4.36 2oemB1 ASP 223 HB2 -0.00 0.09 0.10 -0.04 2.71 2.85 2oemB1 ASP 223 HB3 0.01 0.00 -0.00 -0.04 2.70 2.67 2oemB1 LYS 224 H -0.05 0.44 -0.12 -0.55 8.42 8.13 2oemB1 LYS 224 HA 0.06 0.04 0.54 -0.75 4.32 4.20 2oemB1 LYS 224 HB2 -0.18 -0.07 0.07 -0.04 1.87 1.65 2oemB1 LYS 224 HB3 -0.08 -0.04 0.11 -0.04 1.79 1.74 2oemB1 LYS 224 HG2 -0.16 0.24 0.16 -0.04 1.46 1.66 2oemB1 LYS 224 HG3 -0.24 0.13 0.04 -0.04 1.46 1.35 2oemB1 LYS 224 HD2 -0.34 0.14 0.00 -0.04 1.69 1.46 2oemB1 LYS 224 HD3 -0.98 -0.06 0.01 -0.04 1.68 0.60 2oemB1 LYS 224 HE2 -0.31 -0.10 0.04 -0.04 2.99 2.58 2oemB1 LYS 224 HE3 -0.16 -0.00 0.01 -0.04 2.99 2.80 2oemB1 ALA 225 H -0.06 0.51 -0.19 -0.55 8.40 8.11 2oemB1 ALA 225 HA 0.07 0.02 0.44 -0.75 4.34 4.13 2oemB1 ALA 225 HB3 -0.08 0.03 0.07 -0.04 1.41 1.38 2oemB1 LYS 226 H -0.00 0.46 -0.22 -0.55 8.42 8.11 2oemB1 LYS 226 HA 0.00 0.26 0.46 -0.75 4.32 4.28 2oemB1 LYS 226 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.89 2oemB1 LYS 226 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 2oemB1 LYS 226 HG2 0.01 -0.05 -0.18 -0.04 1.46 1.20 2oemB1 LYS 226 HG3 0.00 0.17 0.06 -0.04 1.46 1.66 2oemB1 LYS 226 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 2oemB1 LYS 226 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 2oemB1 LYS 226 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 2oemB1 LYS 226 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 2oemB1 ARG 227 H 0.05 0.35 -0.21 -0.55 8.46 8.09 2oemB1 ARG 227 HA 0.03 0.03 0.44 -0.75 4.34 4.09 2oemB1 ARG 227 HB2 0.11 0.08 0.21 -0.04 1.90 2.27 2oemB1 ARG 227 HB3 0.07 -0.08 0.00 -0.04 1.80 1.75 2oemB1 ARG 227 HG2 0.04 0.13 0.08 -0.04 1.67 1.87 2oemB1 ARG 227 HG3 0.05 -0.10 0.02 -0.04 1.67 1.61 2oemB1 ARG 227 HD2 0.02 0.04 0.05 -0.04 3.22 3.29 2oemB1 ARG 227 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2oemB1 ALA 228 H 0.13 0.50 -0.23 -0.55 8.40 8.25 2oemB1 ALA 228 HA -0.07 -0.07 0.38 -0.75 4.34 3.83 2oemB1 ALA 228 HB3 0.12 0.03 0.08 -0.04 1.41 1.61 2oemB1 ALA 229 H 0.02 0.51 -0.21 -0.55 8.40 8.19 2oemB1 ALA 229 HA 0.00 0.06 0.41 -0.75 4.34 4.05 2oemB1 ALA 229 HB3 0.01 0.04 0.19 -0.04 1.41 1.62 2oemB1 GLU 230 H 0.01 0.51 -0.07 -0.55 8.60 8.50 2oemB1 GLU 230 HA 0.00 0.04 0.42 -0.75 4.29 3.99 2oemB1 GLU 230 HB2 0.01 0.06 0.21 -0.04 2.09 2.32 2oemB1 GLU 230 HB3 0.00 -0.09 0.03 -0.04 1.99 1.89 2oemB1 GLU 230 HG2 0.00 -0.04 0.06 -0.04 2.34 2.33 2oemB1 GLU 230 HG3 0.01 0.20 0.10 -0.04 2.34 2.60 2oemB1 LEU 231 H -0.02 0.46 -0.26 -0.55 8.37 8.00 2oemB1 LEU 231 HA -0.02 0.03 0.56 -0.75 4.35 4.16 2oemB1 LEU 231 HB2 -0.07 0.05 0.10 -0.04 1.64 1.68 2oemB1 LEU 231 HB3 -0.06 -0.10 0.08 -0.04 1.64 1.52 2oemB1 LEU 231 HG -0.02 0.16 0.03 -0.04 1.64 1.77 2oemB1 LEU 231 HD13 -0.07 -0.04 -0.01 -0.04 0.93 0.78 2oemB1 LEU 231 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2oemB1 GLY 232 H -0.02 0.41 -0.49 -0.55 8.43 7.79 2oemB1 GLY 232 HA2 -0.02 0.12 0.30 -0.51 4.01 3.90 2oemB1 GLY 232 HA3 -0.02 -0.00 0.50 -0.51 4.01 3.98 2oemB1 ALA 233 H -0.05 0.54 0.02 -0.55 8.40 8.36 2oemB1 ALA 233 HA -0.09 -0.05 0.38 -0.75 4.34 3.82 2oemB1 ALA 233 HB3 -0.11 -0.03 -0.04 -0.04 1.41 1.19 2oemB1 ASP 234 H -0.07 0.06 0.27 -0.55 8.40 8.12 2oemB1 ASP 234 HA -0.05 0.22 0.60 -0.75 4.63 4.64 2oemB1 ASP 234 HB2 -0.01 0.05 0.20 -0.04 2.71 2.91 2oemB1 ASP 234 HB3 -0.02 0.01 0.02 -0.04 2.70 2.67 2oemB1 VAL 235 H -0.08 0.29 0.21 -0.55 8.24 8.12 2oemB1 VAL 235 HA 0.01 0.30 0.64 -0.75 4.13 4.33 2oemB1 VAL 235 HB -0.09 -0.11 -0.20 -0.04 2.12 1.68 2oemB1 VAL 235 HG13 -0.09 -0.02 -0.39 -0.04 0.97 0.43 2oemB1 VAL 235 HG23 0.04 -0.01 -0.40 -0.04 0.95 0.54 2oemB1 LEU 236 H 0.03 0.76 0.19 -0.55 8.37 8.81 2oemB1 LEU 236 HA 0.01 0.24 0.96 -0.75 4.35 4.80 2oemB1 LEU 236 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 2oemB1 LEU 236 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 2oemB1 LEU 236 HG 0.02 0.07 -0.22 -0.04 1.64 1.46 2oemB1 LEU 236 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.80 2oemB1 LEU 236 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.88 2oemB1 LEU 237 H 0.01 0.71 0.01 -0.55 8.37 8.56 2oemB1 LEU 237 HA 0.04 0.16 0.64 -0.75 4.35 4.44 2oemB1 LEU 237 HB2 -0.01 0.06 -0.29 -0.04 1.64 1.36 2oemB1 LEU 237 HB3 0.01 -0.07 -0.34 -0.04 1.64 1.21 2oemB1 LEU 237 HG 0.03 -0.11 -0.34 -0.04 1.64 1.18 2oemB1 LEU 237 HD13 0.09 0.03 -0.14 -0.04 0.93 0.86 2oemB1 LEU 237 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 2oemB1 PHE 238 H 0.16 0.70 0.33 -0.55 8.34 8.98 2oemB1 PHE 238 HA -0.03 0.18 1.00 -0.75 4.62 5.02 2oemB1 PHE 238 HB2 -0.06 0.10 -0.31 -0.04 3.15 2.84 2oemB1 PHE 238 HB3 -0.05 -0.01 0.03 -0.04 3.06 2.99 2oemB1 PHE 238 HD2 -0.16 0.12 0.01 -0.04 7.28 7.21 2oemB1 PHE 238 HE2 -0.66 -0.01 -0.13 -0.04 7.38 6.55 2oemB1 PHE 238 HZ -0.58 -0.03 -0.15 -0.04 7.32 6.52 2oemB1 ASN 239 H -0.17 0.30 0.09 -0.55 8.53 8.21 2oemB1 ASN 239 HA -0.01 0.09 0.62 -0.75 4.76 4.70 2oemB1 ASN 239 HB2 0.04 0.06 0.19 -0.04 2.88 3.14 2oemB1 ASN 239 HB3 0.02 -0.03 0.16 -0.04 2.79 2.90 2oemB1 ASN 239 HD21 -0.11 0.29 0.08 -0.04 7.03 7.24 2oemB1 ASN 239 HD22 0.09 -0.01 0.03 -0.04 7.74 7.81 2oemB1 VAL 240 H -0.38 0.52 -0.09 -0.55 8.24 7.74 2oemB1 VAL 240 HA -0.79 0.04 0.21 -0.75 4.13 2.83 2oemB1 VAL 240 HB -0.14 0.07 0.06 -0.04 2.12 2.07 2oemB1 VAL 240 HG13 -0.78 0.04 0.06 -0.04 0.97 0.25 2oemB1 VAL 240 HG23 -0.31 0.01 -0.19 -0.04 0.95 0.41 2oemB1 PHE 241 H -0.10 0.24 -0.21 -0.55 8.34 7.72 2oemB1 PHE 241 HA 0.03 0.02 0.38 -0.75 4.62 4.30 2oemB1 PHE 241 HB2 0.18 0.33 0.03 -0.04 3.15 3.66 2oemB1 PHE 241 HB3 0.37 -0.01 -0.03 -0.04 3.06 3.35 2oemB1 PHE 241 HD2 -0.08 0.05 -0.01 -0.04 7.28 7.19 2oemB1 PHE 241 HE2 -1.14 0.05 -0.05 -0.04 7.38 6.20 2oemB1 PHE 241 HZ -0.39 0.18 -0.08 -0.04 7.32 6.99 2oemB1 ALA 242 H -0.00 0.52 -0.31 -0.55 8.40 8.06 2oemB1 ALA 242 HA -0.23 0.14 0.68 -0.75 4.34 4.18 2oemB1 ALA 242 HB3 -0.24 0.00 0.05 -0.04 1.41 1.19 2oemB1 TYR 243 H 0.02 0.31 -0.23 -0.55 8.29 7.84 2oemB1 TYR 243 HA -0.03 0.18 0.99 -0.75 4.56 4.94 2oemB1 TYR 243 HB2 -0.13 0.06 0.04 -0.04 3.06 2.98 2oemB1 TYR 243 HB3 0.09 -0.07 -0.03 -0.04 2.98 2.93 2oemB1 TYR 243 HD2 -0.26 0.04 -0.10 -0.04 7.15 6.80 2oemB1 TYR 243 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 2oemB1 GLY 244 H 0.05 0.54 0.13 -0.55 8.43 8.60 2oemB1 GLY 244 HA2 0.10 0.04 0.34 -0.51 4.01 3.98 2oemB1 GLY 244 HA3 0.09 0.18 0.87 -0.51 4.01 4.65 2oemB1 LEU 245 H 0.00 0.21 0.11 -0.55 8.37 8.15 2oemB1 LEU 245 HA -0.14 0.10 0.38 -0.75 4.35 3.93 2oemB1 LEU 245 HB2 -0.00 -0.06 0.05 -0.04 1.64 1.59 2oemB1 LEU 245 HB3 -0.09 0.11 -0.01 -0.04 1.64 1.60 2oemB1 LEU 245 HG -0.29 -0.05 0.03 -0.04 1.64 1.29 2oemB1 LEU 245 HD13 -0.08 0.03 -0.05 -0.04 0.93 0.78 2oemB1 LEU 245 HD23 -0.50 0.04 -0.09 -0.04 0.89 0.30 2oemB1 ASP 246 H 0.04 0.08 -0.21 -0.55 8.40 7.76 2oemB1 ASP 246 HA 0.03 0.12 0.41 -0.75 4.63 4.44 2oemB1 ASP 246 HB2 0.07 -0.06 0.10 -0.04 2.71 2.78 2oemB1 ASP 246 HB3 0.05 0.04 0.01 -0.04 2.70 2.75 2oemB1 VAL 247 H 0.05 0.30 -0.42 -0.55 8.24 7.62 2oemB1 VAL 247 HA -0.06 0.05 0.42 -0.75 4.13 3.79 2oemB1 VAL 247 HB 0.20 0.11 -0.04 -0.04 2.12 2.35 2oemB1 VAL 247 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.70 2oemB1 VAL 247 HG23 0.06 -0.01 -0.04 -0.04 0.95 0.91 2oemB1 LEU 248 H 0.07 0.25 -0.18 -0.55 8.37 7.96 2oemB1 LEU 248 HA -0.13 0.01 0.37 -0.75 4.35 3.85 2oemB1 LEU 248 HB2 0.14 -0.12 0.05 -0.04 1.64 1.67 2oemB1 LEU 248 HB3 -0.02 0.18 0.15 -0.04 1.64 1.90 2oemB1 LEU 248 HG -0.05 0.21 -0.54 -0.04 1.64 1.22 2oemB1 LEU 248 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 2oemB1 LEU 248 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 2oemB1 GLN 249 H -0.03 0.30 -0.15 -0.55 8.47 8.04 2oemB1 GLN 249 HA -0.06 0.52 0.55 -0.75 4.36 4.61 2oemB1 GLN 249 HB2 -0.00 -0.06 0.19 -0.04 2.15 2.24 2oemB1 GLN 249 HB3 -0.01 -0.01 0.18 -0.04 2.02 2.14 2oemB1 GLN 249 HG2 -0.05 -0.04 -0.05 -0.04 2.40 2.23 2oemB1 GLN 249 HG3 -0.01 0.16 0.17 -0.04 2.39 2.66 2oemB1 GLN 249 HE21 -0.31 0.04 0.08 -0.04 6.97 6.74 2oemB1 GLN 249 HE22 -0.15 0.05 0.08 -0.04 7.69 7.62 2oemB1 ALA 250 H -0.07 0.36 -0.25 -0.55 8.40 7.89 2oemB1 ALA 250 HA -0.07 0.04 0.44 -0.75 4.34 3.99 2oemB1 ALA 250 HB3 -0.09 0.00 0.11 -0.04 1.41 1.39 2oemB1 LEU 251 H -0.17 0.48 -0.14 -0.55 8.37 7.99 2oemB1 LEU 251 HA -0.15 -0.06 0.45 -0.75 4.35 3.84 2oemB1 LEU 251 HB2 -0.25 0.17 0.12 -0.04 1.64 1.63 2oemB1 LEU 251 HB3 -0.23 -0.03 0.00 -0.04 1.64 1.35 2oemB1 LEU 251 HG -0.37 0.17 0.04 -0.04 1.64 1.45 2oemB1 LEU 251 HD13 -0.99 -0.03 -0.10 -0.04 0.93 -0.23 2oemB1 LEU 251 HD23 -0.28 -0.04 -0.11 -0.04 0.89 0.42 2oemB1 ARG 252 H -0.10 0.45 -0.20 -0.55 8.46 8.06 2oemB1 ARG 252 HA -0.06 -0.00 0.52 -0.75 4.34 4.05 2oemB1 ARG 252 HB2 -0.06 -0.06 0.18 -0.04 1.90 1.91 2oemB1 ARG 252 HB3 -0.08 0.15 0.29 -0.04 1.80 2.12 2oemB1 ARG 252 HG2 -0.08 0.10 -0.03 -0.04 1.67 1.62 2oemB1 ARG 252 HG3 -0.08 -0.02 -0.38 -0.04 1.67 1.15 2oemB1 ARG 252 HD2 -0.09 -0.10 0.10 -0.04 3.22 3.09 2oemB1 ARG 252 HD3 -0.07 -0.14 0.11 -0.04 3.22 3.08 2oemB1 GLU 253 H -0.08 0.43 -0.11 -0.55 8.60 8.29 2oemB1 GLU 253 HA -0.07 0.15 0.54 -0.75 4.29 4.15 2oemB1 GLU 253 HB2 -0.07 -0.03 0.11 -0.04 2.09 2.06 2oemB1 GLU 253 HB3 -0.07 -0.10 0.13 -0.04 1.99 1.91 2oemB1 GLU 253 HG2 -0.08 0.03 0.01 -0.04 2.34 2.25 2oemB1 GLU 253 HG3 -0.08 0.26 0.12 -0.04 2.34 2.61 2oemB1 ASP 254 H -0.07 0.31 -0.39 -0.55 8.40 7.70 2oemB1 ASP 254 HA -0.05 0.01 0.62 -0.75 4.63 4.47 2oemB1 ASP 254 HB2 -0.06 0.16 0.14 -0.04 2.71 2.90 2oemB1 ASP 254 HB3 -0.05 0.02 0.19 -0.04 2.70 2.81 2oemB1 GLU 255 H -0.04 0.20 0.22 -0.55 8.60 8.44 2oemB1 GLU 255 HA -0.03 0.17 0.36 -0.75 4.29 4.03 2oemB1 GLU 255 HB2 -0.03 -0.07 0.09 -0.04 2.09 2.04 2oemB1 GLU 255 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 2oemB1 GLU 255 HG2 -0.04 0.09 0.12 -0.04 2.34 2.46 2oemB1 GLU 255 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 2oemB1 GLU 256 H -0.02 -0.01 -0.40 -0.55 8.60 7.62 2oemB1 GLU 256 HA -0.01 0.18 0.53 -0.75 4.29 4.24 2oemB1 GLU 256 HB2 -0.01 -0.06 -0.01 -0.04 2.09 1.97 2oemB1 GLU 256 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2oemB1 GLU 256 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.35 2oemB1 GLU 256 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.19 2oemB1 ILE 257 H -0.02 0.39 -0.45 -0.55 8.25 7.62 2oemB1 ILE 257 HA 0.00 0.12 0.72 -0.75 4.18 4.26 2oemB1 ILE 257 HB -0.03 0.18 0.24 -0.04 1.89 2.24 2oemB1 ILE 257 HG12 -0.03 -0.06 -0.26 -0.04 1.49 1.10 2oemB1 ILE 257 HG13 -0.04 -0.14 -0.14 -0.04 1.21 0.85 2oemB1 ILE 257 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.73 2oemB1 ILE 257 HD13 -0.09 0.00 0.06 -0.04 0.88 0.81 2oemB1 ALA 258 H 0.00 0.29 0.11 -0.55 8.40 8.26 2oemB1 ALA 258 HA 0.04 0.04 0.30 -0.75 4.34 3.97 2oemB1 ALA 258 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 2oemB1 VAL 259 H 0.10 0.10 -0.13 -0.55 8.24 7.76 2oemB1 VAL 259 HA 0.10 0.28 0.78 -0.75 4.13 4.54 2oemB1 VAL 259 HB 0.04 -0.15 -0.12 -0.04 2.12 1.84 2oemB1 VAL 259 HG13 0.00 0.04 -0.31 -0.04 0.97 0.66 2oemB1 VAL 259 HG23 0.03 0.05 -0.27 -0.04 0.95 0.71 2oemB1 PRO 260 HA 0.33 -0.04 0.47 -0.51 4.44 4.68 2oemB1 PRO 260 HB2 0.15 -0.02 0.07 -0.04 2.28 2.43 2oemB1 PRO 260 HB3 0.14 -0.07 0.04 -0.04 2.02 2.10 2oemB1 PRO 260 HG2 -0.33 0.11 0.09 -0.04 2.03 1.86 2oemB1 PRO 260 HG3 -1.10 -0.02 0.02 -0.04 2.03 0.89 2oemB1 PRO 260 HD2 -0.11 0.46 0.25 -0.04 3.68 4.24 2oemB1 PRO 260 HD3 -0.32 0.20 0.17 -0.04 3.65 3.66 2oemB1 ILE 261 H 0.21 0.09 0.28 -0.55 8.25 8.28 2oemB1 ILE 261 HA 0.11 0.29 1.10 -0.75 4.18 4.92 2oemB1 ILE 261 HB 0.08 0.01 0.20 -0.04 1.89 2.14 2oemB1 ILE 261 HG12 -0.02 -0.01 -0.11 -0.04 1.49 1.31 2oemB1 ILE 261 HG13 0.07 0.16 -0.18 -0.04 1.21 1.21 2oemB1 ILE 261 HG23 0.06 -0.02 -0.19 -0.04 0.93 0.73 2oemB1 ILE 261 HD13 -0.06 0.02 -0.13 -0.04 0.88 0.67 2oemB1 MET 262 H 0.10 0.80 0.25 -0.55 8.47 9.08 2oemB1 MET 262 HA 0.30 0.10 0.86 -0.75 4.52 5.03 2oemB1 MET 262 HB2 -0.40 0.03 -0.17 -0.04 2.15 1.57 2oemB1 MET 262 HB3 -0.07 -0.03 -0.01 -0.04 2.03 1.88 2oemB1 MET 262 HG2 -0.02 -0.06 -0.40 -0.04 2.63 2.10 2oemB1 MET 262 HG3 -0.12 0.03 -0.21 -0.04 2.56 2.21 2oemB1 MET 262 HE3 -1.03 0.01 -0.22 -0.04 2.10 0.82 2oemB1 ALA 263 H 0.16 0.69 0.28 -0.55 8.40 8.99 2oemB1 ALA 263 HA 0.11 0.14 0.86 -0.75 4.34 4.69 2oemB1 ALA 263 HB3 0.04 0.02 0.16 -0.04 1.41 1.58 2oemB1 HIS 264 H 0.14 0.46 0.39 -0.55 8.41 8.85 2oemB1 HIS 264 HA 0.07 0.20 0.82 -0.75 4.63 4.96 2oemB1 HIS 264 HB2 0.03 0.07 -0.05 -0.04 3.26 3.26 2oemB1 HIS 264 HB3 0.04 -0.09 0.04 -0.04 3.20 3.15 2oemB1 HIS 264 HD2 0.00 0.10 -0.05 -0.04 6.97 6.97 2oemB1 HIS 264 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 2oemB1 PRO 265 HA 0.30 0.17 0.55 -0.51 4.44 4.95 2oemB1 PRO 265 HB2 0.01 -0.09 0.07 -0.04 2.28 2.23 2oemB1 PRO 265 HB3 0.06 0.28 0.14 -0.04 2.02 2.46 2oemB1 PRO 265 HG2 -0.22 -0.08 -0.09 -0.04 2.03 1.60 2oemB1 PRO 265 HG3 -0.16 0.02 -0.23 -0.04 2.03 1.63 2oemB1 PRO 265 HD2 -1.27 -0.00 0.17 -0.04 3.68 2.53 2oemB1 PRO 265 HD3 -0.20 0.39 0.14 -0.04 3.65 3.94 2oemB1 ALA 266 H 0.76 0.06 -0.40 -0.55 8.40 8.27 2oemB1 ALA 266 HA 0.24 -0.02 0.35 -0.75 4.34 4.17 2oemB1 ALA 266 HB3 0.20 0.01 0.02 -0.04 1.41 1.60 2oemB1 PHE 267 H 0.20 0.11 0.17 -0.55 8.34 8.27 2oemB1 PHE 267 HA 0.06 0.00 0.36 -0.75 4.62 4.29 2oemB1 PHE 267 HB2 0.10 -0.06 -0.28 -0.04 3.15 2.87 2oemB1 PHE 267 HB3 0.18 0.17 0.05 -0.04 3.06 3.43 2oemB1 PHE 267 HD2 0.14 0.04 -0.03 -0.04 7.28 7.39 2oemB1 PHE 267 HE2 0.08 0.02 0.01 -0.04 7.38 7.46 2oemB1 PHE 267 HZ 0.05 0.03 0.01 -0.04 7.32 7.37 2oemB1 SER 268 H -0.04 0.67 -0.44 -0.55 8.46 8.10 2oemB1 SER 268 HA -0.25 0.10 0.42 -0.75 4.49 4.00 2oemB1 SER 268 HB2 -0.47 -0.03 0.06 -0.04 3.95 3.47 2oemB1 SER 268 HB3 -1.41 0.04 0.06 -0.04 3.93 2.58 2oemB1 GLY 269 H -0.09 0.06 -0.30 -0.55 8.43 7.55 2oemB1 GLY 269 HA2 -0.08 0.08 0.42 -0.51 4.01 3.93 2oemB1 GLY 269 HA3 -0.07 0.03 0.26 -0.51 4.01 3.73 2oemB1 ALA 270 H -0.38 0.45 -0.49 -0.55 8.40 7.44 2oemB1 ALA 270 HA -0.20 0.07 0.53 -0.75 4.34 3.99 2oemB1 ALA 270 HB3 -0.73 0.01 0.09 -0.04 1.41 0.75 2oemB1 VAL 271 H -0.20 0.28 -0.28 -0.55 8.24 7.49 2oemB1 VAL 271 HA -0.18 0.20 0.97 -0.75 4.13 4.37 2oemB1 VAL 271 HB -0.33 0.09 0.16 -0.04 2.12 2.00 2oemB1 VAL 271 HG13 -0.97 0.01 -0.06 -0.04 0.97 -0.09 2oemB1 VAL 271 HG23 -0.21 -0.01 -0.07 -0.04 0.95 0.62 2oemB1 THR 272 H -0.12 0.20 0.16 -0.55 8.28 7.97 2oemB1 THR 272 HA -0.12 0.35 0.88 -0.75 4.39 4.75 2oemB1 THR 272 HB -0.03 -0.07 0.08 -0.04 4.32 4.26 2oemB1 THR 272 HG23 0.05 0.06 -0.01 -0.04 1.22 1.28 2oemB1 PRO 273 HA -0.06 0.10 0.55 -0.51 4.44 4.52 2oemB1 PRO 273 HB2 -0.05 -0.01 -0.03 -0.04 2.28 2.15 2oemB1 PRO 273 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.02 2oemB1 PRO 273 HG2 -0.04 -0.02 -0.02 -0.04 2.03 1.91 2oemB1 PRO 273 HG3 -0.05 0.11 0.09 -0.04 2.03 2.15 2oemB1 PRO 273 HD2 -0.08 0.06 -0.28 -0.04 3.68 3.34 2oemB1 PRO 273 HD3 -0.07 -0.04 0.18 -0.04 3.65 3.69 2oemB1 SER 274 H -0.03 0.14 -0.24 -0.55 8.46 7.78 2oemB1 SER 274 HA -0.09 -0.01 0.37 -0.75 4.49 4.00 2oemB1 SER 274 HB2 0.12 0.05 0.03 -0.04 3.95 4.11 2oemB1 SER 274 HB3 0.08 0.27 -0.05 -0.04 3.93 4.19 2oemB1 GLU 275 H -0.49 0.07 0.18 -0.55 8.60 7.81 2oemB1 GLU 275 HA -0.31 0.20 0.62 -0.75 4.29 4.04 2oemB1 GLU 275 HB2 -0.46 0.02 0.10 -0.04 2.09 1.71 2oemB1 GLU 275 HB3 -1.35 -0.05 0.11 -0.04 1.99 0.66 2oemB1 GLU 275 HG2 -0.80 0.02 -0.20 -0.04 2.34 1.32 2oemB1 GLU 275 HG3 -0.27 0.02 0.07 -0.04 2.34 2.12 2oemB1 PHE 276 H -0.49 -0.09 -0.09 -0.55 8.34 7.11 2oemB1 PHE 276 HA -0.25 0.26 0.83 -0.75 4.62 4.71 2oemB1 PHE 276 HB2 -1.37 0.03 -0.09 -0.04 3.15 1.68 2oemB1 PHE 276 HB3 -0.63 0.01 0.01 -0.04 3.06 2.40 2oemB1 PHE 276 HD2 -0.69 0.06 -0.10 -0.04 7.28 6.51 2oemB1 PHE 276 HE2 -0.23 -0.01 -0.04 -0.04 7.38 7.07 2oemB1 PHE 276 HZ -0.17 -0.01 -0.03 -0.04 7.32 7.07 2oemB1 TYR 277 H -0.03 -0.07 -0.11 -0.55 8.29 7.53 2oemB1 TYR 277 HA 0.17 0.47 0.87 -0.75 4.56 5.31 2oemB1 TYR 277 HB2 0.07 -0.06 -0.01 -0.04 3.06 3.02 2oemB1 TYR 277 HB3 0.09 0.06 0.20 -0.04 2.98 3.29 2oemB1 TYR 277 HD2 0.13 0.10 0.02 -0.04 7.15 7.36 2oemB1 TYR 277 HE2 0.19 -0.01 -0.22 -0.04 6.85 6.77 2oemB1 GLY 278 H 0.32 0.17 0.25 -0.55 8.43 8.63 2oemB1 GLY 278 HA2 0.09 -0.03 0.44 -0.51 4.01 4.00 2oemB1 GLY 278 HA3 -0.01 0.37 0.63 -0.51 4.01 4.49 2oemB1 VAL 279 H -0.23 0.46 0.20 -0.55 8.24 8.11 2oemB1 VAL 279 HA -0.26 0.27 1.01 -0.75 4.13 4.39 2oemB1 VAL 279 HB -0.64 -0.08 0.02 -0.04 2.12 1.37 2oemB1 VAL 279 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 2oemB1 VAL 279 HG23 -0.47 -0.01 -0.15 -0.04 0.95 0.28 2oemB1 ALA 280 H -0.12 0.65 0.30 -0.55 8.40 8.69 2oemB1 ALA 280 HA -0.05 0.23 0.51 -0.75 4.34 4.27 2oemB1 ALA 280 HB3 -0.05 0.01 0.20 -0.04 1.41 1.53 2oemB1 PRO 281 HA 0.10 0.02 0.43 -0.51 4.44 4.48 2oemB1 PRO 281 HB2 -0.03 0.03 0.04 -0.04 2.28 2.29 2oemB1 PRO 281 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2oemB1 PRO 281 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 2oemB1 PRO 281 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2oemB1 PRO 281 HD2 -0.03 0.04 0.24 -0.04 3.68 3.90 2oemB1 PRO 281 HD3 -0.04 0.40 0.32 -0.04 3.65 4.29 2oemB1 SER 282 H -0.02 0.18 -0.14 -0.55 8.46 7.94 2oemB1 SER 282 HA -0.04 0.08 0.28 -0.75 4.49 4.05 2oemB1 SER 282 HB2 -0.03 0.11 -0.02 -0.04 3.95 3.97 2oemB1 SER 282 HB3 -0.04 -0.00 0.02 -0.04 3.93 3.87 2oemB1 LEU 283 H 0.05 0.28 -0.38 -0.55 8.37 7.77 2oemB1 LEU 283 HA 0.08 0.04 0.72 -0.75 4.35 4.43 2oemB1 LEU 283 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 2oemB1 LEU 283 HB3 0.07 0.16 0.03 -0.04 1.64 1.85 2oemB1 LEU 283 HG 0.21 0.00 -0.35 -0.04 1.64 1.47 2oemB1 LEU 283 HD13 0.08 -0.05 0.01 -0.04 0.93 0.92 2oemB1 LEU 283 HD23 -0.03 -0.01 -0.29 -0.04 0.89 0.52 2oemB1 TRP 284 H 0.29 0.60 0.02 -0.55 7.97 8.34 2oemB1 TRP 284 HA 0.12 0.03 0.34 -0.75 4.62 4.35 2oemB1 TRP 284 HB2 0.00 0.09 -0.08 -0.04 3.23 3.21 2oemB1 TRP 284 HB3 -0.02 -0.02 -0.02 -0.04 3.23 3.12 2oemB1 TRP 284 HD1 -0.34 0.00 -0.02 -0.04 7.22 6.83 2oemB1 TRP 284 HE1 -0.23 -0.02 0.03 -0.04 10.20 9.93 2oemB1 TRP 284 HE3 0.11 0.00 -0.09 -0.04 7.59 7.58 2oemB1 TRP 284 HZ2 0.30 0.02 -0.01 -0.04 7.44 7.71 2oemB1 TRP 284 HZ3 0.13 -0.00 -0.05 -0.04 7.13 7.16 2oemB1 TRP 284 HH2 0.18 -0.04 -0.02 -0.04 7.19 7.28 2oemB1 LEU 285 H 0.17 0.52 -0.03 -0.55 8.37 8.48 2oemB1 LEU 285 HA 0.20 0.12 0.73 -0.75 4.35 4.64 2oemB1 LEU 285 HB2 0.04 0.13 0.06 -0.04 1.64 1.82 2oemB1 LEU 285 HB3 0.08 0.03 -0.07 -0.04 1.64 1.64 2oemB1 LEU 285 HG 0.03 -0.07 -0.10 -0.04 1.64 1.45 2oemB1 LEU 285 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 2oemB1 LEU 285 HD23 0.19 0.02 0.00 -0.04 0.89 1.06 2oemB1 GLY 286 H 0.06 0.11 -0.38 -0.55 8.43 7.67 2oemB1 GLY 286 HA2 0.01 0.19 0.69 -0.51 4.01 4.38 2oemB1 GLY 286 HA3 -0.01 0.11 0.42 -0.51 4.01 4.02 2oemB1 LYS 287 H 0.05 0.58 0.34 -0.55 8.42 8.83 2oemB1 LYS 287 HA 0.09 0.15 0.35 -0.75 4.32 4.15 2oemB1 LYS 287 HB2 0.06 0.02 0.20 -0.04 1.87 2.11 2oemB1 LYS 287 HB3 0.10 -0.07 0.26 -0.04 1.79 2.03 2oemB1 LYS 287 HG2 0.28 -0.03 -0.21 -0.04 1.46 1.46 2oemB1 LYS 287 HG3 0.20 0.05 0.06 -0.04 1.46 1.72 2oemB1 LYS 287 HD2 0.01 -0.12 0.09 -0.04 1.69 1.63 2oemB1 LYS 287 HD3 0.03 0.05 0.07 -0.04 1.68 1.78 2oemB1 LYS 287 HE2 0.05 0.03 0.07 -0.04 2.99 3.10 2oemB1 LYS 287 HE3 0.00 -0.04 0.07 -0.04 2.99 2.98 2oemB1 LEU 288 H 0.10 0.57 -0.06 -0.55 8.37 8.43 2oemB1 LEU 288 HA 0.03 0.05 0.39 -0.75 4.35 4.08 2oemB1 LEU 288 HB2 0.04 0.17 0.04 -0.04 1.64 1.84 2oemB1 LEU 288 HB3 -0.01 -0.10 -0.04 -0.04 1.64 1.45 2oemB1 LEU 288 HG 0.20 0.03 -0.03 -0.04 1.64 1.80 2oemB1 LEU 288 HD13 0.37 -0.02 -0.13 -0.04 0.93 1.10 2oemB1 LEU 288 HD23 0.21 -0.01 -0.09 -0.04 0.89 0.96 2oemB1 LEU 289 H -0.02 0.22 -0.50 -0.55 8.37 7.52 2oemB1 LEU 289 HA -0.13 -0.04 0.39 -0.75 4.35 3.83 2oemB1 LEU 289 HB2 -0.00 0.31 -0.04 -0.04 1.64 1.87 2oemB1 LEU 289 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.47 2oemB1 LEU 289 HG -0.07 0.17 -0.00 -0.04 1.64 1.69 2oemB1 LEU 289 HD13 0.04 0.03 0.04 -0.04 0.93 1.00 2oemB1 LEU 289 HD23 -0.42 -0.05 -0.05 -0.04 0.89 0.32 2oemB1 ARG 290 H -0.02 0.57 -0.21 -0.55 8.46 8.25 2oemB1 ARG 290 HA -0.05 0.09 0.42 -0.75 4.34 4.05 2oemB1 ARG 290 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 2oemB1 ARG 290 HB3 0.02 0.06 0.12 -0.04 1.80 1.95 2oemB1 ARG 290 HG2 -0.00 -0.07 -0.26 -0.04 1.67 1.30 2oemB1 ARG 290 HG3 0.02 0.03 0.05 -0.04 1.67 1.72 2oemB1 ARG 290 HD2 0.07 0.02 0.14 -0.04 3.22 3.41 2oemB1 ARG 290 HD3 0.16 -0.09 0.00 -0.04 3.22 3.25 2oemB1 LEU 291 H -0.13 0.50 -0.12 -0.55 8.37 8.08 2oemB1 LEU 291 HA -1.21 0.07 0.33 -0.75 4.35 2.79 2oemB1 LEU 291 HB2 -0.11 0.02 0.08 -0.04 1.64 1.58 2oemB1 LEU 291 HB3 -0.18 0.02 0.12 -0.04 1.64 1.55 2oemB1 LEU 291 HG -0.41 0.06 -0.04 -0.04 1.64 1.21 2oemB1 LEU 291 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.50 2oemB1 LEU 291 HD23 -0.59 -0.01 -0.34 -0.04 0.89 -0.09 2oemB1 ALA 292 H -0.17 0.42 -0.37 -0.55 8.40 7.73 2oemB1 ALA 292 HA -0.09 0.01 0.43 -0.75 4.34 3.93 2oemB1 ALA 292 HB3 -0.10 -0.04 0.06 -0.04 1.41 1.29 2oemB1 GLY 293 H -0.14 0.35 -0.41 -0.55 8.43 7.68 2oemB1 GLY 293 HA2 -0.10 0.24 -0.39 -0.51 4.01 3.24 2oemB1 GLY 293 HA3 -0.08 0.16 0.86 -0.51 4.01 4.44 2oemB1 ALA 294 H -0.05 0.50 0.10 -0.55 8.40 8.41 2oemB1 ALA 294 HA 0.06 0.03 0.60 -0.75 4.34 4.27 2oemB1 ALA 294 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 2oemB1 ASP 295 H 0.14 0.47 0.46 -0.55 8.40 8.91 2oemB1 ASP 295 HA -0.02 0.09 0.71 -0.75 4.63 4.66 2oemB1 ASP 295 HB2 0.08 0.06 0.16 -0.04 2.71 2.97 2oemB1 ASP 295 HB3 -0.24 0.02 0.08 -0.04 2.70 2.52 2oemB1 PHE 296 H 0.31 0.34 0.27 -0.55 8.34 8.70 2oemB1 PHE 296 HA 0.17 0.24 0.87 -0.75 4.62 5.14 2oemB1 PHE 296 HB2 0.05 -0.18 0.00 -0.04 3.15 2.98 2oemB1 PHE 296 HB3 0.04 0.05 -0.11 -0.04 3.06 3.00 2oemB1 PHE 296 HD2 -0.02 0.05 -0.28 -0.04 7.28 6.99 2oemB1 PHE 296 HE2 -0.10 0.02 -0.23 -0.04 7.38 7.03 2oemB1 PHE 296 HZ -0.03 0.08 -0.18 -0.04 7.32 7.14 2oemB1 VAL 297 H 0.25 0.74 0.13 -0.55 8.24 8.81 2oemB1 VAL 297 HA 0.15 0.13 0.91 -0.75 4.13 4.57 2oemB1 VAL 297 HB 0.20 0.01 -0.00 -0.04 2.12 2.29 2oemB1 VAL 297 HG13 0.21 0.04 -0.20 -0.04 0.97 0.98 2oemB1 VAL 297 HG23 0.09 -0.01 -0.22 -0.04 0.95 0.78 2oemB1 LEU 298 H 0.07 0.50 0.20 -0.55 8.37 8.59 2oemB1 LEU 298 HA -0.14 0.27 0.83 -0.75 4.35 4.56 2oemB1 LEU 298 HB2 -0.14 0.00 0.20 -0.04 1.64 1.66 2oemB1 LEU 298 HB3 -0.21 -0.08 0.01 -0.04 1.64 1.32 2oemB1 LEU 298 HG -0.14 0.08 -0.04 -0.04 1.64 1.50 2oemB1 LEU 298 HD13 -0.04 0.01 -0.27 -0.04 0.93 0.59 2oemB1 LEU 298 HD23 -0.08 -0.04 -0.09 -0.04 0.89 0.64 2oemB1 PHE 299 H -0.51 0.55 0.25 -0.55 8.34 8.08 2oemB1 PHE 299 HA -0.05 0.06 0.57 -0.75 4.62 4.44 2oemB1 PHE 299 HB2 -0.01 0.00 -0.00 -0.04 3.15 3.10 2oemB1 PHE 299 HB3 0.00 0.09 -0.28 -0.04 3.06 2.83 2oemB1 PHE 299 HD2 -0.02 0.20 -0.39 -0.04 7.28 7.04 2oemB1 PHE 299 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.22 2oemB1 PHE 299 HZ -0.25 0.06 -0.09 -0.04 7.32 7.00 2oemB1 PRO 300 HA -0.03 0.18 0.56 -0.51 4.44 4.64 2oemB1 PRO 300 HB2 0.07 -0.02 -0.12 -0.04 2.28 2.17 2oemB1 PRO 300 HB3 0.02 0.08 -0.14 -0.04 2.02 1.94 2oemB1 PRO 300 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 2oemB1 PRO 300 HG3 0.02 -0.02 -0.02 -0.04 2.03 1.97 2oemB1 PRO 300 HD2 0.15 0.11 0.12 -0.04 3.68 4.02 2oemB1 PRO 300 HD3 0.08 0.08 0.14 -0.04 3.65 3.91 2oemB1 SER 301 H -0.07 0.62 0.44 -0.55 8.46 8.90 2oemB1 SER 301 HA -0.07 0.13 0.53 -0.75 4.49 4.32 2oemB1 SER 301 HB2 -0.15 0.06 0.06 -0.04 3.95 3.88 2oemB1 SER 301 HB3 -0.10 0.01 -0.13 -0.04 3.93 3.67 2oemB1 PRO 302 HA -0.09 0.17 0.77 -0.51 4.44 4.78 2oemB1 PRO 302 HB2 -0.12 -0.06 0.21 -0.04 2.28 2.26 2oemB1 PRO 302 HB3 -0.06 0.03 -0.07 -0.04 2.02 1.88 2oemB1 PRO 302 HG2 -0.85 0.05 -0.05 -0.04 2.03 1.14 2oemB1 PRO 302 HG3 -0.12 0.04 0.04 -0.04 2.03 1.95 2oemB1 PRO 302 HD2 -0.65 0.10 0.13 -0.04 3.68 3.22 2oemB1 PRO 302 HD3 0.10 0.14 0.12 -0.04 3.65 3.96 2oemB1 TYR 303 H -0.12 -0.01 -0.54 -0.55 8.29 7.06 2oemB1 TYR 303 HA 0.05 0.27 1.07 -0.75 4.56 5.19 2oemB1 TYR 303 HB2 0.03 -0.01 -0.09 -0.04 3.06 2.95 2oemB1 TYR 303 HB3 0.04 0.01 -0.08 -0.04 2.98 2.91 2oemB1 TYR 303 HD2 0.04 0.05 -0.14 -0.04 7.15 7.06 2oemB1 TYR 303 HE2 0.11 0.03 -0.09 -0.04 6.85 6.86 2oemB1 GLY 304 H 0.11 0.09 -0.07 -0.55 8.43 8.01 2oemB1 GLY 304 HA2 0.10 0.15 0.42 -0.51 4.01 4.16 2oemB1 GLY 304 HA3 0.07 -0.02 0.21 -0.51 4.01 3.75 2oemB1 SER 305 H 0.04 0.06 0.06 -0.55 8.46 8.07 2oemB1 SER 305 HA 0.03 0.13 0.39 -0.75 4.49 4.29 2oemB1 SER 305 HB2 0.03 -0.10 0.10 -0.04 3.95 3.93 2oemB1 SER 305 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 2oemB1 VAL 306 H 0.02 -0.01 -0.12 -0.55 8.24 7.59 2oemB1 VAL 306 HA 0.01 0.13 0.62 -0.75 4.13 4.14 2oemB1 VAL 306 HB 0.02 -0.07 0.16 -0.04 2.12 2.19 2oemB1 VAL 306 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 2oemB1 VAL 306 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.91 2oemB1 ALA 307 H 0.01 0.24 0.05 -0.55 8.40 8.15 2oemB1 ALA 307 HA 0.01 0.15 0.69 -0.75 4.34 4.43 2oemB1 ALA 307 HB3 0.00 -0.03 -0.20 -0.04 1.41 1.14 2oemB1 LEU 308 H -0.00 0.46 0.10 -0.55 8.37 8.37 2oemB1 LEU 308 HA 0.00 0.11 0.75 -0.75 4.35 4.46 2oemB1 LEU 308 HB2 0.06 0.12 -0.16 -0.04 1.64 1.62 2oemB1 LEU 308 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.50 2oemB1 LEU 308 HG 0.05 -0.04 -0.33 -0.04 1.64 1.28 2oemB1 LEU 308 HD13 0.10 0.05 -0.09 -0.04 0.93 0.94 2oemB1 LEU 308 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2oemB1 GLU 309 H -0.01 0.14 0.12 -0.55 8.60 8.30 2oemB1 GLU 309 HA -0.01 0.12 0.45 -0.75 4.29 4.10 2oemB1 GLU 309 HB2 -0.02 0.11 0.15 -0.04 2.09 2.28 2oemB1 GLU 309 HB3 -0.02 -0.09 0.12 -0.04 1.99 1.96 2oemB1 GLU 309 HG2 -0.02 0.06 0.11 -0.04 2.34 2.46 2oemB1 GLU 309 HG3 -0.02 0.08 0.05 -0.04 2.34 2.40 2oemB1 ARG 310 H -0.01 0.20 0.22 -0.55 8.46 8.32 2oemB1 ARG 310 HA -0.03 0.13 0.40 -0.75 4.34 4.08 2oemB1 ARG 310 HB2 -0.01 0.11 0.20 -0.04 1.90 2.15 2oemB1 ARG 310 HB3 -0.02 -0.07 0.16 -0.04 1.80 1.83 2oemB1 ARG 310 HG2 -0.05 -0.01 -0.17 -0.04 1.67 1.40 2oemB1 ARG 310 HG3 -0.06 0.02 0.05 -0.04 1.67 1.65 2oemB1 ARG 310 HD2 0.02 0.04 0.04 -0.04 3.22 3.28 2oemB1 ARG 310 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2oemB1 GLU 311 H -0.02 0.10 -0.10 -0.55 8.60 8.03 2oemB1 GLU 311 HA -0.04 0.12 0.41 -0.75 4.29 4.03 2oemB1 GLU 311 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.03 2oemB1 GLU 311 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 2oemB1 GLU 311 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.27 2oemB1 GLU 311 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2oemB1 GLN 312 H -0.02 0.16 -0.41 -0.55 8.47 7.65 2oemB1 GLN 312 HA -0.04 0.03 0.45 -0.75 4.36 4.05 2oemB1 GLN 312 HB2 -0.01 0.22 0.12 -0.04 2.15 2.44 2oemB1 GLN 312 HB3 -0.02 -0.00 -0.02 -0.04 2.02 1.93 2oemB1 GLN 312 HG2 -0.03 -0.06 0.01 -0.04 2.40 2.27 2oemB1 GLN 312 HG3 -0.03 -0.06 0.08 -0.04 2.39 2.34 2oemB1 GLN 312 HE21 -0.04 0.14 0.06 -0.04 6.97 7.08 2oemB1 GLN 312 HE22 -0.04 -0.02 0.05 -0.04 7.69 7.63 2oemB1 ALA 313 H 0.02 0.51 -0.11 -0.55 8.40 8.27 2oemB1 ALA 313 HA -0.03 0.03 0.35 -0.75 4.34 3.93 2oemB1 ALA 313 HB3 0.27 0.04 -0.00 -0.04 1.41 1.68 2oemB1 LEU 314 H 0.00 0.60 -0.12 -0.55 8.37 8.31 2oemB1 LEU 314 HA 0.03 0.09 0.42 -0.75 4.35 4.14 2oemB1 LEU 314 HB2 -0.05 -0.01 0.10 -0.04 1.64 1.64 2oemB1 LEU 314 HB3 -0.08 0.00 0.03 -0.04 1.64 1.55 2oemB1 LEU 314 HG -0.14 0.11 0.05 -0.04 1.64 1.62 2oemB1 LEU 314 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.71 2oemB1 LEU 314 HD23 -0.48 0.00 -0.02 -0.04 0.89 0.36 2oemB1 GLY 315 H -0.04 0.43 -0.35 -0.55 8.43 7.92 2oemB1 GLY 315 HA2 -0.03 0.01 0.43 -0.51 4.01 3.92 2oemB1 GLY 315 HA3 -0.04 0.03 0.34 -0.51 4.01 3.83 2oemB1 ILE 316 H -0.14 0.43 -0.28 -0.55 8.25 7.71 2oemB1 ILE 316 HA -0.13 -0.03 0.46 -0.75 4.18 3.73 2oemB1 ILE 316 HB -0.83 0.19 0.09 -0.04 1.89 1.30 2oemB1 ILE 316 HG12 -0.16 -0.04 -0.35 -0.04 1.49 0.90 2oemB1 ILE 316 HG13 -0.19 0.20 -0.06 -0.04 1.21 1.12 2oemB1 ILE 316 HG23 -0.52 -0.01 -0.31 -0.04 0.93 0.04 2oemB1 ILE 316 HD13 -0.26 -0.02 -0.14 -0.04 0.88 0.42 2oemB1 ALA 317 H -0.08 0.47 -0.09 -0.55 8.40 8.15 2oemB1 ALA 317 HA 0.08 0.04 0.37 -0.75 4.34 4.08 2oemB1 ALA 317 HB3 0.37 0.04 0.11 -0.04 1.41 1.89 2oemB1 ARG 318 H 0.01 0.52 -0.23 -0.55 8.46 8.21 2oemB1 ARG 318 HA 0.03 0.05 0.45 -0.75 4.34 4.11 2oemB1 ARG 318 HB2 -0.01 0.07 0.17 -0.04 1.90 2.09 2oemB1 ARG 318 HB3 0.00 -0.08 0.02 -0.04 1.80 1.70 2oemB1 ARG 318 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 2oemB1 ARG 318 HG3 -0.00 0.24 0.04 -0.04 1.67 1.90 2oemB1 ARG 318 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.14 2oemB1 ARG 318 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2oemB1 ALA 319 H -0.01 0.49 -0.12 -0.55 8.40 8.21 2oemB1 ALA 319 HA 0.03 -0.01 0.46 -0.75 4.34 4.05 2oemB1 ALA 319 HB3 0.01 -0.01 0.18 -0.04 1.41 1.54 2oemB1 LEU 320 H 0.02 0.42 -0.28 -0.55 8.37 7.98 2oemB1 LEU 320 HA 0.04 0.04 0.45 -0.75 4.35 4.13 2oemB1 LEU 320 HB2 0.07 0.13 0.09 -0.04 1.64 1.88 2oemB1 LEU 320 HB3 0.06 0.03 -0.03 -0.04 1.64 1.66 2oemB1 LEU 320 HG -0.00 0.15 -0.02 -0.04 1.64 1.73 2oemB1 LEU 320 HD13 0.16 -0.03 -0.21 -0.04 0.93 0.81 2oemB1 LEU 320 HD23 0.05 0.02 -0.04 -0.04 0.89 0.89 2oemB1 THR 321 H 0.04 0.28 -0.23 -0.55 8.28 7.82 2oemB1 THR 321 HA 0.00 0.15 1.06 -0.75 4.39 4.86 2oemB1 THR 321 HB -0.00 -0.11 0.15 -0.04 4.32 4.32 2oemB1 THR 321 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 2oemB1 ASP 322 H 0.03 0.42 0.01 -0.55 8.40 8.31 2oemB1 ASP 322 HA 0.01 -0.08 0.47 -0.75 4.63 4.28 2oemB1 ASP 322 HB2 0.02 0.20 0.17 -0.04 2.71 3.07 2oemB1 ASP 322 HB3 0.04 0.05 0.16 -0.04 2.70 2.90 2oemB1 ASP 323 H 0.00 0.08 0.26 -0.55 8.40 8.20 2oemB1 ASP 323 HA 0.00 0.25 0.53 -0.75 4.63 4.66 2oemB1 ASP 323 HB2 -0.01 0.02 0.19 -0.04 2.71 2.87 2oemB1 ASP 323 HB3 -0.01 0.05 0.19 -0.04 2.70 2.89 2oemB1 GLN 324 H 0.00 -0.01 -0.46 -0.55 8.47 7.46 2oemB1 GLN 324 HA -0.01 0.13 0.58 -0.75 4.36 4.30 2oemB1 GLN 324 HB2 0.00 -0.01 -0.01 -0.04 2.15 2.09 2oemB1 GLN 324 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 2oemB1 GLN 324 HG2 -0.00 -0.06 -0.02 -0.04 2.40 2.28 2oemB1 GLN 324 HG3 -0.00 -0.02 0.00 -0.04 2.39 2.32 2oemB1 GLN 324 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 2oemB1 GLN 324 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 2oemB1 GLU 325 H 0.00 0.31 -0.31 -0.55 8.60 8.06 2oemB1 GLU 325 HA -0.07 0.10 0.71 -0.75 4.29 4.28 2oemB1 GLU 325 HB2 0.07 0.22 0.06 -0.04 2.09 2.41 2oemB1 GLU 325 HB3 0.05 -0.01 0.01 -0.04 1.99 2.00 2oemB1 GLU 325 HG2 0.06 -0.12 -0.05 -0.04 2.34 2.18 2oemB1 GLU 325 HG3 0.15 0.09 0.02 -0.04 2.34 2.55 2oemB1 PRO 326 HA -0.17 0.10 0.41 -0.51 4.44 4.28 2oemB1 PRO 326 HB2 -0.30 0.07 0.12 -0.04 2.28 2.12 2oemB1 PRO 326 HB3 -0.19 -0.05 0.07 -0.04 2.02 1.80 2oemB1 PRO 326 HG2 -1.40 0.11 -0.15 -0.04 2.03 0.55 2oemB1 PRO 326 HG3 -0.35 -0.04 -0.00 -0.04 2.03 1.60 2oemB1 PRO 326 HD2 -0.40 0.05 0.16 -0.04 3.68 3.44 2oemB1 PRO 326 HD3 -0.19 0.11 0.17 -0.04 3.65 3.70 2oemB1 PHE 327 H -0.10 0.15 -0.96 -0.55 8.34 6.88 2oemB1 PHE 327 HA -0.01 0.25 0.88 -0.75 4.62 4.99 2oemB1 PHE 327 HB2 0.01 0.01 -0.13 -0.04 3.15 2.99 2oemB1 PHE 327 HB3 -0.00 0.03 0.05 -0.04 3.06 3.10 2oemB1 PHE 327 HD2 0.03 0.11 -0.22 -0.04 7.28 7.16 2oemB1 PHE 327 HE2 0.06 0.14 -0.15 -0.04 7.38 7.38 2oemB1 PHE 327 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.27 2oemB1 ALA 328 H 0.13 0.22 0.09 -0.55 8.40 8.28 2oemB1 ALA 328 HA 0.02 0.01 0.42 -0.75 4.34 4.03 2oemB1 ALA 328 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.30 2oemB1 ARG 329 H -0.03 -0.03 0.20 -0.55 8.46 8.05 2oemB1 ARG 329 HA 0.01 0.33 0.65 -0.75 4.34 4.57 2oemB1 ARG 329 HB2 -0.11 -0.27 0.17 -0.04 1.90 1.65 2oemB1 ARG 329 HB3 -0.07 0.14 0.13 -0.04 1.80 1.96 2oemB1 ARG 329 HG2 -0.01 0.19 -0.02 -0.04 1.67 1.79 2oemB1 ARG 329 HG3 -0.03 -0.07 0.09 -0.04 1.67 1.62 2oemB1 ARG 329 HD2 -0.06 0.03 0.11 -0.04 3.22 3.26 2oemB1 ARG 329 HD3 -0.03 -0.00 0.08 -0.04 3.22 3.22 2oemB1 ALA 330 H -0.00 0.69 0.32 -0.55 8.40 8.86 2oemB1 ALA 330 HA -0.04 0.07 0.81 -0.75 4.34 4.43 2oemB1 ALA 330 HB3 0.04 -0.02 -0.09 -0.04 1.41 1.31 2oemB1 PHE 331 H 0.05 0.72 0.24 -0.55 8.34 8.79 2oemB1 PHE 331 HA 0.01 0.19 0.46 -0.75 4.62 4.52 2oemB1 PHE 331 HB2 -0.25 0.12 0.17 -0.04 3.15 3.15 2oemB1 PHE 331 HB3 0.11 -0.11 -0.12 -0.04 3.06 2.90 2oemB1 PHE 331 HD2 -0.16 0.07 -0.16 -0.04 7.28 6.99 2oemB1 PHE 331 HE2 -0.03 0.01 -0.19 -0.04 7.38 7.13 2oemB1 PHE 331 HZ -0.02 0.07 -0.07 -0.04 7.32 7.26 2oemB1 PRO 332 HA 0.35 0.09 0.61 -0.51 4.44 4.97 2oemB1 PRO 332 HB2 0.18 -0.02 0.12 -0.04 2.28 2.52 2oemB1 PRO 332 HB3 0.37 -0.07 0.09 -0.04 2.02 2.37 2oemB1 PRO 332 HG2 0.19 0.09 0.16 -0.04 2.03 2.43 2oemB1 PRO 332 HG3 0.15 0.08 0.09 -0.04 2.03 2.31 2oemB1 PRO 332 HD2 0.27 0.22 0.36 -0.04 3.68 4.49 2oemB1 PRO 332 HD3 0.07 0.25 0.36 -0.04 3.65 4.29 2oemB1 VAL 333 H 0.00 0.49 0.18 -0.55 8.24 8.36 2oemB1 VAL 333 HA -0.20 0.26 0.98 -0.75 4.13 4.42 2oemB1 VAL 333 HB -0.13 -0.11 0.05 -0.04 2.12 1.89 2oemB1 VAL 333 HG13 -0.18 -0.01 -0.18 -0.04 0.97 0.56 2oemB1 VAL 333 HG23 0.06 0.04 -0.38 -0.04 0.95 0.62 2oemB1 PRO 334 HA -1.24 0.19 0.51 -0.51 4.44 3.39 2oemB1 PRO 334 HB2 -0.33 -0.08 0.05 -0.04 2.28 1.87 2oemB1 PRO 334 HB3 -0.82 0.04 0.06 -0.04 2.02 1.25 2oemB1 PRO 334 HG2 -0.33 -0.02 0.14 -0.04 2.03 1.77 2oemB1 PRO 334 HG3 -1.01 0.07 0.03 -0.04 2.03 1.08 2oemB1 PRO 334 HD2 -0.37 0.24 0.12 -0.04 3.68 3.63 2oemB1 PRO 334 HD3 -0.70 0.11 -0.14 -0.04 3.65 2.88 2oemB1 SER 335 H -0.37 0.73 0.47 -0.55 8.46 8.74 2oemB1 SER 335 HA -0.15 0.21 1.04 -0.75 4.49 4.83 2oemB1 SER 335 HB2 -0.16 -0.04 -0.04 -0.04 3.95 3.66 2oemB1 SER 335 HB3 -0.12 -0.16 0.08 -0.04 3.93 3.69 2oemB1 ALA 336 H -0.06 0.11 0.13 -0.55 8.40 8.03 2oemB1 ALA 336 HA -0.02 -0.09 0.47 -0.75 4.34 3.95 2oemB1 ALA 336 HB3 -0.01 0.07 0.28 -0.04 1.41 1.71 2oemB1 GLY 337 H -0.01 0.11 0.15 -0.55 8.43 8.13 2oemB1 GLY 337 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 2oemB1 GLY 337 HA3 0.05 0.05 0.48 -0.51 4.01 4.08 2oemB1 ILE 338 H -0.00 -0.06 -0.51 -0.55 8.25 7.13 2oemB1 ILE 338 HA -0.01 0.04 0.26 -0.75 4.18 3.72 2oemB1 ILE 338 HB -0.05 0.08 -0.01 -0.04 1.89 1.87 2oemB1 ILE 338 HG12 -0.02 -0.24 -0.14 -0.04 1.49 1.05 2oemB1 ILE 338 HG13 -0.07 0.14 0.04 -0.04 1.21 1.28 2oemB1 ILE 338 HG23 0.04 -0.02 -0.29 -0.04 0.93 0.62 2oemB1 ILE 338 HD13 0.10 0.00 -0.16 -0.04 0.88 0.78 2oemB1 HIS 339 H -0.25 0.23 0.19 -0.55 8.41 8.03 2oemB1 HIS 339 HA -0.11 0.17 0.55 -0.75 4.63 4.48 2oemB1 HIS 339 HB2 -0.46 0.02 0.08 -0.04 3.26 2.86 2oemB1 HIS 339 HB3 -0.65 0.12 -0.12 -0.04 3.20 2.50 2oemB1 HIS 339 HD2 -0.11 0.29 -0.04 -0.04 6.97 7.07 2oemB1 HIS 339 HE1 0.04 0.08 -0.30 -0.04 7.75 7.53 2oemB1 PRO 340 HA -0.42 0.07 0.41 -0.51 4.44 3.99 2oemB1 PRO 340 HB2 -0.06 0.04 -0.03 -0.04 2.28 2.19 2oemB1 PRO 340 HB3 -0.28 0.11 -0.06 -0.04 2.02 1.76 2oemB1 PRO 340 HG2 -0.19 0.05 0.01 -0.04 2.03 1.86 2oemB1 PRO 340 HG3 -1.66 0.06 -0.03 -0.04 2.03 0.36 2oemB1 PRO 340 HD2 0.10 0.15 0.13 -0.04 3.68 4.02 2oemB1 PRO 340 HD3 -0.65 0.15 0.15 -0.04 3.65 3.26 2oemB1 GLY 341 H 0.23 0.19 -0.31 -0.55 8.43 7.99 2oemB1 GLY 341 HA2 0.01 0.01 0.44 -0.51 4.01 3.96 2oemB1 GLY 341 HA3 0.17 0.38 0.41 -0.51 4.01 4.47 2oemB1 LEU 342 H -0.44 0.54 -0.43 -0.55 8.37 7.49 2oemB1 LEU 342 HA -0.27 0.14 0.81 -0.75 4.35 4.28 2oemB1 LEU 342 HB2 -0.49 0.07 0.12 -0.04 1.64 1.29 2oemB1 LEU 342 HB3 -0.38 -0.03 -0.00 -0.04 1.64 1.18 2oemB1 LEU 342 HG -0.45 0.02 -0.13 -0.04 1.64 1.03 2oemB1 LEU 342 HD13 -0.13 -0.00 -0.12 -0.04 0.93 0.63 2oemB1 LEU 342 HD23 -0.56 0.01 -0.01 -0.04 0.89 0.30 2oemB1 VAL 343 H -0.10 0.46 -0.08 -0.55 8.24 7.97 2oemB1 VAL 343 HA 0.00 0.00 0.32 -0.75 4.13 3.70 2oemB1 VAL 343 HB -0.00 0.11 0.11 -0.04 2.12 2.30 2oemB1 VAL 343 HG13 0.05 -0.00 -0.25 -0.04 0.97 0.72 2oemB1 VAL 343 HG23 0.13 -0.01 0.05 -0.04 0.95 1.08 2oemB1 PRO 344 HA 0.01 0.11 0.45 -0.51 4.44 4.49 2oemB1 PRO 344 HB2 -0.02 0.07 0.03 -0.04 2.28 2.32 2oemB1 PRO 344 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2oemB1 PRO 344 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.02 2oemB1 PRO 344 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 2oemB1 PRO 344 HD2 -0.06 0.20 -0.23 -0.04 3.68 3.55 2oemB1 PRO 344 HD3 -0.03 0.15 0.07 -0.04 3.65 3.80 2oemB1 LEU 345 H -0.09 0.22 -0.25 -0.55 8.37 7.70 2oemB1 LEU 345 HA -0.01 0.05 0.42 -0.75 4.35 4.06 2oemB1 LEU 345 HB2 -0.11 0.05 0.03 -0.04 1.64 1.57 2oemB1 LEU 345 HB3 -0.33 0.08 0.08 -0.04 1.64 1.43 2oemB1 LEU 345 HG 0.06 -0.03 -0.12 -0.04 1.64 1.51 2oemB1 LEU 345 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 2oemB1 LEU 345 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 2oemB1 ILE 346 H -0.07 0.56 -0.10 -0.55 8.25 8.08 2oemB1 ILE 346 HA 0.39 -0.02 0.35 -0.75 4.18 4.15 2oemB1 ILE 346 HB 0.05 0.09 0.09 -0.04 1.89 2.08 2oemB1 ILE 346 HG12 0.23 -0.04 -0.04 -0.04 1.49 1.60 2oemB1 ILE 346 HG13 -0.18 0.14 -0.04 -0.04 1.21 1.09 2oemB1 ILE 346 HG23 0.14 0.01 -0.21 -0.04 0.93 0.83 2oemB1 ILE 346 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.64 2oemB1 ILE 347 H 0.07 0.53 -0.16 -0.55 8.25 8.14 2oemB1 ILE 347 HA 0.13 0.21 0.38 -0.75 4.18 4.15 2oemB1 ILE 347 HB 0.05 0.06 0.09 -0.04 1.89 2.04 2oemB1 ILE 347 HG12 0.07 0.08 -0.04 -0.04 1.49 1.56 2oemB1 ILE 347 HG13 0.07 -0.02 0.02 -0.04 1.21 1.23 2oemB1 ILE 347 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.71 2oemB1 ILE 347 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 2oemB1 ARG 348 H 0.05 0.44 -0.18 -0.55 8.46 8.22 2oemB1 ARG 348 HA 0.03 0.02 0.44 -0.75 4.34 4.07 2oemB1 ARG 348 HB2 0.02 0.03 0.12 -0.04 1.90 2.02 2oemB1 ARG 348 HB3 0.02 0.03 0.17 -0.04 1.80 1.98 2oemB1 ARG 348 HG2 0.00 -0.00 -0.13 -0.04 1.67 1.49 2oemB1 ARG 348 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2oemB1 ARG 348 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 2oemB1 ARG 348 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 2oemB1 ASP 349 H 0.07 0.56 -0.16 -0.55 8.40 8.33 2oemB1 ASP 349 HA -0.12 0.04 0.53 -0.75 4.63 4.33 2oemB1 ASP 349 HB2 0.05 0.08 0.14 -0.04 2.71 2.94 2oemB1 ASP 349 HB3 -0.61 -0.08 -0.04 -0.04 2.70 1.93 2oemB1 PHE 350 H 0.20 0.69 0.06 -0.55 8.34 8.74 2oemB1 PHE 350 HA 0.08 0.14 0.89 -0.75 4.62 4.97 2oemB1 PHE 350 HB2 0.11 0.14 0.03 -0.04 3.15 3.39 2oemB1 PHE 350 HB3 0.12 -0.00 0.04 -0.04 3.06 3.18 2oemB1 PHE 350 HD2 0.17 0.08 0.04 -0.04 7.28 7.53 2oemB1 PHE 350 HE2 0.16 -0.01 -0.11 -0.04 7.38 7.37 2oemB1 PHE 350 HZ 0.13 -0.09 -0.11 -0.04 7.32 7.20 2oemB1 GLY 351 H 0.12 0.35 -0.14 -0.55 8.43 8.22 2oemB1 GLY 351 HA2 0.07 0.10 0.33 -0.51 4.01 4.00 2oemB1 GLY 351 HA3 0.09 0.03 0.52 -0.51 4.01 4.14 2oemB1 LEU 352 H 0.07 0.09 0.15 -0.55 8.37 8.13 2oemB1 LEU 352 HA 0.09 0.10 0.54 -0.75 4.35 4.32 2oemB1 LEU 352 HB2 0.05 -0.07 0.10 -0.04 1.64 1.68 2oemB1 LEU 352 HB3 0.06 0.33 0.11 -0.04 1.64 2.10 2oemB1 LEU 352 HG 0.05 -0.08 0.05 -0.04 1.64 1.62 2oemB1 LEU 352 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 2oemB1 LEU 352 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 2oemB1 ASP 353 H 0.08 0.06 -0.13 -0.55 8.40 7.86 2oemB1 ASP 353 HA 0.17 0.19 0.69 -0.75 4.63 4.92 2oemB1 ASP 353 HB2 0.00 0.00 0.18 -0.04 2.71 2.85 2oemB1 ASP 353 HB3 -0.15 -0.00 0.16 -0.04 2.70 2.67 2oemB1 THR 354 H 0.23 0.53 -0.16 -0.55 8.28 8.33 2oemB1 THR 354 HA 0.31 0.23 0.70 -0.75 4.39 4.87 2oemB1 THR 354 HB 0.20 0.11 -0.32 -0.04 4.32 4.26 2oemB1 THR 354 HG23 0.12 -0.01 -0.33 -0.04 1.22 0.96 2oemB1 ILE 355 H -0.02 0.45 0.21 -0.55 8.25 8.34 2oemB1 ILE 355 HA -0.13 0.24 0.96 -0.75 4.18 4.49 2oemB1 ILE 355 HB -0.15 -0.04 -0.06 -0.04 1.89 1.60 2oemB1 ILE 355 HG12 -0.63 0.04 -0.22 -0.04 1.49 0.64 2oemB1 ILE 355 HG13 -0.54 0.04 -0.38 -0.04 1.21 0.30 2oemB1 ILE 355 HG23 -0.19 -0.04 -0.49 -0.04 0.93 0.16 2oemB1 ILE 355 HD13 -0.33 -0.01 -0.23 -0.04 0.88 0.27 2oemB1 VAL 356 H -0.11 0.87 0.20 -0.55 8.24 8.64 2oemB1 VAL 356 HA -0.12 0.07 0.58 -0.75 4.13 3.92 2oemB1 VAL 356 HB -0.16 0.02 0.21 -0.04 2.12 2.15 2oemB1 VAL 356 HG13 -0.15 -0.04 -0.19 -0.04 0.97 0.55 2oemB1 VAL 356 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 2oemB1 ASN 357 H -0.19 0.33 0.07 -0.55 8.53 8.20 2oemB1 ASN 357 HA -0.24 0.19 0.81 -0.75 4.76 4.76 2oemB1 ASN 357 HB2 -0.19 0.13 -0.14 -0.04 2.88 2.65 2oemB1 ASN 357 HB3 -0.18 0.04 0.15 -0.04 2.79 2.76 2oemB1 ASN 357 HD21 -0.09 -0.05 -0.10 -0.04 7.03 6.75 2oemB1 ASN 357 HD22 -0.15 0.09 -0.09 -0.04 7.74 7.55 2oemB1 ALA 358 H -0.46 0.63 0.18 -0.55 8.40 8.21 2oemB1 ALA 358 HA -0.36 0.07 0.26 -0.75 4.34 3.55 2oemB1 ALA 358 HB3 -0.70 0.01 0.04 -0.04 1.41 0.72 2oemB1 GLY 359 H -0.18 0.11 -0.56 -0.55 8.43 7.25 2oemB1 GLY 359 HA2 -0.06 0.07 0.19 -0.51 4.01 3.70 2oemB1 GLY 359 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.77 2oemB1 GLY 360 H 0.03 0.12 0.19 -0.55 8.43 8.23 2oemB1 GLY 360 HA2 0.22 0.32 0.57 -0.51 4.01 4.61 2oemB1 GLY 360 HA3 0.12 0.02 0.31 -0.51 4.01 3.96 2oemB1 GLY 361 H -0.00 0.14 -0.07 -0.55 8.43 7.96 2oemB1 GLY 361 HA2 0.04 0.04 0.39 -0.51 4.01 3.97 2oemB1 GLY 361 HA3 -0.08 0.17 0.31 -0.51 4.01 3.89 2oemB1 ILE 362 H -0.03 0.33 -0.48 -0.55 8.25 7.51 2oemB1 ILE 362 HA 0.15 0.06 0.27 -0.75 4.18 3.91 2oemB1 ILE 362 HB -0.11 0.04 -0.04 -0.04 1.89 1.74 2oemB1 ILE 362 HG12 -0.10 -0.03 -0.08 -0.04 1.49 1.24 2oemB1 ILE 362 HG13 0.14 -0.02 -0.17 -0.04 1.21 1.11 2oemB1 ILE 362 HG23 -0.52 0.00 -0.16 -0.04 0.93 0.21 2oemB1 ILE 362 HD13 -0.12 0.01 -0.14 -0.04 0.88 0.59 2oemB1 HIS 363 H 0.02 0.37 -0.45 -0.55 8.41 7.80 2oemB1 HIS 363 HA 0.09 -0.06 0.38 -0.75 4.63 4.28 2oemB1 HIS 363 HB2 0.08 0.15 0.05 -0.04 3.26 3.50 2oemB1 HIS 363 HB3 0.07 -0.03 0.08 -0.04 3.20 3.28 2oemB1 HIS 363 HD2 0.02 0.10 0.16 -0.04 6.97 7.21 2oemB1 HIS 363 HE1 -0.10 0.03 -0.03 -0.04 7.75 7.61 2oemB1 GLY 364 H 0.23 0.56 -0.37 -0.55 8.43 8.31 2oemB1 GLY 364 HA2 0.23 0.05 0.41 -0.51 4.01 4.19 2oemB1 GLY 364 HA3 0.35 -0.00 0.28 -0.51 4.01 4.13 2oemB1 HIS 365 H 0.40 0.22 -0.55 -0.55 8.41 7.93 2oemB1 HIS 365 HA 0.14 0.10 0.39 -0.75 4.63 4.51 2oemB1 HIS 365 HB2 0.30 0.03 0.05 -0.04 3.26 3.60 2oemB1 HIS 365 HB3 0.13 0.14 -0.05 -0.04 3.20 3.37 2oemB1 HIS 365 HD2 0.16 -0.01 -0.05 -0.04 6.97 7.03 2oemB1 HIS 365 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 2oemB1 PRO 366 HA -0.06 0.11 0.40 -0.51 4.44 4.38 2oemB1 PRO 366 HB2 -0.20 -0.04 0.03 -0.04 2.28 2.03 2oemB1 PRO 366 HB3 -0.14 0.03 0.08 -0.04 2.02 1.95 2oemB1 PRO 366 HG2 -0.44 0.05 0.05 -0.04 2.03 1.65 2oemB1 PRO 366 HG3 -0.34 0.09 0.09 -0.04 2.03 1.83 2oemB1 PRO 366 HD2 -1.42 0.03 0.08 -0.04 3.68 2.33 2oemB1 PRO 366 HD3 -0.71 0.20 0.18 -0.04 3.65 3.28 2oemB1 ASP 367 H 0.70 0.05 -0.43 -0.55 8.40 8.18 2oemB1 ASP 367 HA 0.09 0.24 0.84 -0.75 4.63 5.05 2oemB1 ASP 367 HB2 0.18 -0.06 0.06 -0.04 2.71 2.85 2oemB1 ASP 367 HB3 0.06 -0.02 0.18 -0.04 2.70 2.88 2oemB1 GLY 368 H 0.17 0.68 -0.36 -0.55 8.43 8.37 2oemB1 GLY 368 HA2 0.13 0.26 0.34 -0.51 4.01 4.23 2oemB1 GLY 368 HA3 0.08 0.02 0.45 -0.51 4.01 4.05 2oemB1 ALA 369 H 0.08 0.15 0.14 -0.55 8.40 8.22 2oemB1 ALA 369 HA -0.09 0.18 0.21 -0.75 4.34 3.89 2oemB1 ALA 369 HB3 -0.10 0.00 -0.08 -0.04 1.41 1.19 2oemB1 ILE 370 H -0.02 0.10 -0.23 -0.55 8.25 7.55 2oemB1 ILE 370 HA -0.06 0.17 0.42 -0.75 4.18 3.95 2oemB1 ILE 370 HB -0.03 0.02 0.07 -0.04 1.89 1.90 2oemB1 ILE 370 HG12 -0.04 0.17 0.00 -0.04 1.49 1.58 2oemB1 ILE 370 HG13 -0.03 -0.16 0.06 -0.04 1.21 1.04 2oemB1 ILE 370 HG23 -0.04 0.03 -0.20 -0.04 0.93 0.68 2oemB1 ILE 370 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 2oemB1 GLY 371 H -0.09 0.35 -0.27 -0.55 8.43 7.87 2oemB1 GLY 371 HA2 -0.22 0.03 0.41 -0.51 4.01 3.72 2oemB1 GLY 371 HA3 -0.42 -0.03 0.20 -0.51 4.01 3.26 2oemB1 GLY 372 H -0.19 0.61 -0.22 -0.55 8.43 8.08 2oemB1 GLY 372 HA2 -0.02 -0.05 0.39 -0.51 4.01 3.82 2oemB1 GLY 372 HA3 0.07 0.21 0.32 -0.51 4.01 4.10 2oemB1 GLY 373 H -0.05 0.65 -0.13 -0.55 8.43 8.35 2oemB1 GLY 373 HA2 0.10 -0.07 0.41 -0.51 4.01 3.93 2oemB1 GLY 373 HA3 -0.02 0.12 0.25 -0.51 4.01 3.85 2oemB1 ARG 374 H -0.07 0.44 -0.11 -0.55 8.46 8.16 2oemB1 ARG 374 HA -0.01 0.14 0.47 -0.75 4.34 4.19 2oemB1 ARG 374 HB2 -0.09 0.02 0.20 -0.04 1.90 1.99 2oemB1 ARG 374 HB3 -0.03 -0.16 0.03 -0.04 1.80 1.60 2oemB1 ARG 374 HG2 -0.03 0.01 0.05 -0.04 1.67 1.66 2oemB1 ARG 374 HG3 -0.05 0.19 0.16 -0.04 1.67 1.93 2oemB1 ARG 374 HD2 -0.06 -0.06 -0.13 -0.04 3.22 2.93 2oemB1 ARG 374 HD3 -0.03 -0.13 0.00 -0.04 3.22 3.02 2oemB1 ALA 375 H -0.07 0.54 -0.29 -0.55 8.40 8.04 2oemB1 ALA 375 HA 0.00 -0.10 0.28 -0.75 4.34 3.76 2oemB1 ALA 375 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 2oemB1 PHE 376 H 0.14 0.49 -0.17 -0.55 8.34 8.25 2oemB1 PHE 376 HA 0.01 -0.06 0.46 -0.75 4.62 4.28 2oemB1 PHE 376 HB2 -0.03 0.18 0.16 -0.04 3.15 3.42 2oemB1 PHE 376 HB3 -0.03 0.02 -0.07 -0.04 3.06 2.93 2oemB1 PHE 376 HD2 -0.03 0.14 -0.04 -0.04 7.28 7.30 2oemB1 PHE 376 HE2 -0.09 -0.00 -0.27 -0.04 7.38 6.97 2oemB1 PHE 376 HZ -0.13 0.08 -0.39 -0.04 7.32 6.83 2oemB1 ARG 377 H 0.11 0.71 -0.07 -0.55 8.46 8.65 2oemB1 ARG 377 HA 0.06 0.04 0.43 -0.75 4.34 4.12 2oemB1 ARG 377 HB2 0.03 0.07 0.16 -0.04 1.90 2.11 2oemB1 ARG 377 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 2oemB1 ARG 377 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 2oemB1 ARG 377 HG3 0.01 0.06 0.04 -0.04 1.67 1.74 2oemB1 ARG 377 HD2 0.02 -0.13 0.00 -0.04 3.22 3.07 2oemB1 ARG 377 HD3 -0.00 0.19 0.04 -0.04 3.22 3.40 2oemB1 ALA 378 H 0.03 0.56 -0.23 -0.55 8.40 8.22 2oemB1 ALA 378 HA 0.02 0.04 0.41 -0.75 4.34 4.05 2oemB1 ALA 378 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2oemB1 ALA 379 H 0.03 0.47 -0.24 -0.55 8.40 8.11 2oemB1 ALA 379 HA 0.01 -0.04 0.47 -0.75 4.34 4.03 2oemB1 ALA 379 HB3 -0.00 0.01 0.14 -0.04 1.41 1.53 2oemB1 ILE 380 H 0.06 0.61 -0.07 -0.55 8.25 8.31 2oemB1 ILE 380 HA 0.05 -0.02 0.42 -0.75 4.18 3.87 2oemB1 ILE 380 HB 0.05 0.12 0.17 -0.04 1.89 2.19 2oemB1 ILE 380 HG12 0.06 -0.06 0.01 -0.04 1.49 1.46 2oemB1 ILE 380 HG13 0.11 0.05 0.07 -0.04 1.21 1.40 2oemB1 ILE 380 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 2oemB1 ILE 380 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 2oemB1 ASP 381 H 0.03 0.61 -0.12 -0.55 8.40 8.38 2oemB1 ASP 381 HA 0.03 0.04 0.37 -0.75 4.63 4.30 2oemB1 ASP 381 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 2oemB1 ASP 381 HB3 0.02 -0.05 -0.04 -0.04 2.70 2.59 2oemB1 ALA 382 H 0.02 0.47 -0.31 -0.55 8.40 8.03 2oemB1 ALA 382 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 2oemB1 ALA 382 HB3 0.01 0.03 0.00 -0.04 1.41 1.42 2oemB1 VAL 383 H 0.02 0.51 -0.10 -0.55 8.24 8.12 2oemB1 VAL 383 HA 0.02 0.03 0.43 -0.75 4.13 3.85 2oemB1 VAL 383 HB 0.03 0.15 0.12 -0.04 2.12 2.38 2oemB1 VAL 383 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 2oemB1 VAL 383 HG23 0.02 0.02 -0.00 -0.04 0.95 0.94 2oemB1 LEU 384 H 0.03 0.50 -0.19 -0.55 8.37 8.15 2oemB1 LEU 384 HA 0.03 0.03 0.47 -0.75 4.35 4.12 2oemB1 LEU 384 HB2 0.03 0.08 0.08 -0.04 1.64 1.78 2oemB1 LEU 384 HB3 0.03 -0.06 0.09 -0.04 1.64 1.65 2oemB1 LEU 384 HG 0.03 0.34 0.06 -0.04 1.64 2.03 2oemB1 LEU 384 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.90 2oemB1 LEU 384 HD23 0.04 -0.04 -0.06 -0.04 0.89 0.79 2oemB1 ALA 385 H 0.02 0.40 -0.38 -0.55 8.40 7.89 2oemB1 ALA 385 HA 0.01 0.07 0.65 -0.75 4.34 4.32 2oemB1 ALA 385 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 2oemB1 GLY 386 H 0.02 0.33 -0.48 -0.55 8.43 7.75 2oemB1 GLY 386 HA2 0.01 0.02 0.29 -0.51 4.01 3.83 2oemB1 GLY 386 HA3 0.01 -0.00 0.42 -0.51 4.01 3.93 2oemB1 ARG 387 H 0.01 0.59 0.06 -0.55 8.46 8.57 2oemB1 ARG 387 HA 0.01 0.18 0.87 -0.75 4.34 4.64 2oemB1 ARG 387 HB2 0.01 -0.08 -0.13 -0.04 1.90 1.66 2oemB1 ARG 387 HB3 0.01 -0.08 0.03 -0.04 1.80 1.72 2oemB1 ARG 387 HG2 0.01 0.07 -0.26 -0.04 1.67 1.44 2oemB1 ARG 387 HG3 0.01 0.04 -0.56 -0.04 1.67 1.12 2oemB1 ARG 387 HD2 0.01 0.03 -0.10 -0.04 3.22 3.12 2oemB1 ARG 387 HD3 0.01 -0.06 -0.10 -0.04 3.22 3.03 2oemB1 PRO 388 HA 0.01 0.13 0.51 -0.51 4.44 4.57 2oemB1 PRO 388 HB2 0.00 -0.18 0.04 -0.04 2.28 2.10 2oemB1 PRO 388 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2oemB1 PRO 388 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2oemB1 PRO 388 HG3 0.01 0.11 0.01 -0.04 2.03 2.11 2oemB1 PRO 388 HD2 0.00 0.05 0.20 -0.04 3.68 3.90 2oemB1 PRO 388 HD3 0.01 0.28 0.19 -0.04 3.65 4.09 2oemB1 LEU 389 H 0.00 0.20 0.15 -0.55 8.37 8.18 2oemB1 LEU 389 HA 0.01 0.15 0.35 -0.75 4.35 4.10 2oemB1 LEU 389 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 2oemB1 LEU 389 HB3 0.00 0.02 -0.03 -0.04 1.64 1.60 2oemB1 LEU 389 HG -0.00 -0.01 0.12 -0.04 1.64 1.71 2oemB1 LEU 389 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2oemB1 LEU 389 HD23 0.00 0.01 0.06 -0.04 0.89 0.92 2oemB1 ARG 390 H 0.00 0.09 -0.23 -0.55 8.46 7.78 2oemB1 ARG 390 HA 0.00 0.08 0.37 -0.75 4.34 4.03 2oemB1 ARG 390 HB2 0.00 0.00 -0.01 -0.04 1.90 1.85 2oemB1 ARG 390 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.81 2oemB1 ARG 390 HG2 0.00 0.04 -0.03 -0.04 1.67 1.64 2oemB1 ARG 390 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.56 2oemB1 ARG 390 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.17 2oemB1 ARG 390 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 2oemB1 ALA 391 H 0.00 0.25 -0.42 -0.55 8.40 7.69 2oemB1 ALA 391 HA 0.00 0.06 0.42 -0.75 4.34 4.07 2oemB1 ALA 391 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2oemB1 ALA 392 H 0.00 0.35 -0.17 -0.55 8.40 8.04 2oemB1 ALA 392 HA 0.00 0.10 0.40 -0.75 4.34 4.09 2oemB1 ALA 392 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2oemB1 ALA 393 H 0.00 0.51 -0.20 -0.55 8.40 8.17 2oemB1 ALA 393 HA 0.00 0.00 0.38 -0.75 4.34 3.97 2oemB1 ALA 393 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 2oemB1 ALA 394 H -0.00 0.42 -0.44 -0.55 8.40 7.84 2oemB1 ALA 394 HA -0.00 -0.00 0.35 -0.75 4.34 3.93 2oemB1 ALA 394 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 2oemB1 GLU 395 H 0.00 0.39 -0.73 -0.55 8.60 7.72 2oemB1 GLU 395 HA -0.00 0.15 0.89 -0.75 4.29 4.57 2oemB1 GLU 395 HB2 0.00 0.06 0.00 -0.04 2.09 2.11 2oemB1 GLU 395 HB3 0.00 -0.06 0.11 -0.04 1.99 2.00 2oemB1 GLU 395 HG2 0.00 -0.01 -0.21 -0.04 2.34 2.08 2oemB1 GLU 395 HG3 0.00 0.13 -0.09 -0.04 2.34 2.35 2oemB1 ASN 396 H 0.00 0.31 -0.09 -0.55 8.53 8.21 2oemB1 ASN 396 HA 0.00 0.14 0.93 -0.75 4.76 5.08 2oemB1 ASN 396 HB2 0.00 0.14 -0.10 -0.04 2.88 2.88 2oemB1 ASN 396 HB3 0.01 -0.05 0.10 -0.04 2.79 2.80 2oemB1 ASN 396 HD21 -0.00 0.04 0.00 -0.04 7.03 7.04 2oemB1 ASN 396 HD22 0.00 0.11 0.01 -0.04 7.74 7.82 2oemB1 GLU 397 H 0.00 0.25 0.07 -0.55 8.60 8.38 2oemB1 GLU 397 HA 0.00 0.12 0.37 -0.75 4.29 4.04 2oemB1 GLU 397 HB2 0.00 0.09 0.09 -0.04 2.09 2.23 2oemB1 GLU 397 HB3 0.01 -0.00 0.08 -0.04 1.99 2.04 2oemB1 GLU 397 HG2 0.02 -0.03 -0.13 -0.04 2.34 2.15 2oemB1 GLU 397 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 2oemB1 ALA 398 H 0.02 0.15 -0.15 -0.55 8.40 7.88 2oemB1 ALA 398 HA 0.16 0.04 0.40 -0.75 4.34 4.18 2oemB1 ALA 398 HB3 -0.04 0.09 0.02 -0.04 1.41 1.43 2oemB1 LEU 399 H 0.03 0.16 -0.28 -0.55 8.37 7.74 2oemB1 LEU 399 HA 0.05 0.02 0.46 -0.75 4.35 4.12 2oemB1 LEU 399 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 2oemB1 LEU 399 HB3 0.01 0.16 0.07 -0.04 1.64 1.84 2oemB1 LEU 399 HG 0.01 -0.05 -0.21 -0.04 1.64 1.35 2oemB1 LEU 399 HD13 -0.01 0.03 0.02 -0.04 0.93 0.93 2oemB1 LEU 399 HD23 0.00 -0.02 -0.22 -0.04 0.89 0.62 2oemB1 GLN 400 H 0.01 0.56 -0.06 -0.55 8.47 8.43 2oemB1 GLN 400 HA -0.01 -0.02 0.40 -0.75 4.36 3.97 2oemB1 GLN 400 HB2 -0.01 0.27 0.07 -0.04 2.15 2.44 2oemB1 GLN 400 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2oemB1 GLN 400 HG2 -0.02 0.03 -0.07 -0.04 2.40 2.30 2oemB1 GLN 400 HG3 -0.04 -0.04 -0.18 -0.04 2.39 2.09 2oemB1 GLN 400 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.85 2oemB1 GLN 400 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.57 2oemB1 LYS 401 H -0.01 0.62 -0.13 -0.55 8.42 8.35 2oemB1 LYS 401 HA -0.15 0.03 0.43 -0.75 4.32 3.88 2oemB1 LYS 401 HB2 -0.07 0.11 0.15 -0.04 1.87 2.03 2oemB1 LYS 401 HB3 -0.34 -0.05 0.03 -0.04 1.79 1.38 2oemB1 LYS 401 HG2 -0.09 -0.02 0.03 -0.04 1.46 1.33 2oemB1 LYS 401 HG3 -0.02 0.16 0.06 -0.04 1.46 1.62 2oemB1 LYS 401 HD2 0.07 -0.04 -0.06 -0.04 1.69 1.62 2oemB1 LYS 401 HD3 -0.10 -0.04 -0.02 -0.04 1.68 1.48 2oemB1 LYS 401 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 2oemB1 LYS 401 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2oemB1 ALA 402 H -0.00 0.44 -0.22 -0.55 8.40 8.08 2oemB1 ALA 402 HA -0.41 0.04 0.46 -0.75 4.34 3.67 2oemB1 ALA 402 HB3 0.25 0.02 0.12 -0.04 1.41 1.75 2oemB1 ILE 403 H -0.02 0.59 -0.12 -0.55 8.25 8.16 2oemB1 ILE 403 HA 0.06 0.07 0.39 -0.75 4.18 3.95 2oemB1 ILE 403 HB -0.02 0.13 0.11 -0.04 1.89 2.08 2oemB1 ILE 403 HG12 0.04 -0.03 -0.13 -0.04 1.49 1.33 2oemB1 ILE 403 HG13 0.02 0.18 -0.00 -0.04 1.21 1.37 2oemB1 ILE 403 HG23 0.00 -0.03 -0.21 -0.04 0.93 0.66 2oemB1 ILE 403 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.60 2oemB1 ASP 404 H -0.11 0.61 -0.13 -0.55 8.40 8.22 2oemB1 ASP 404 HA -0.09 -0.00 0.40 -0.75 4.63 4.18 2oemB1 ASP 404 HB2 -0.16 0.08 0.16 -0.04 2.71 2.75 2oemB1 ASP 404 HB3 -0.13 -0.04 0.01 -0.04 2.70 2.50 2oemB1 ARG 405 H -0.36 0.31 -0.40 -0.55 8.46 7.45 2oemB1 ARG 405 HA -0.42 0.05 0.57 -0.75 4.34 3.79 2oemB1 ARG 405 HB2 -0.89 0.25 0.26 -0.04 1.90 1.48 2oemB1 ARG 405 HB3 -2.12 -0.03 0.03 -0.04 1.80 -0.36 2oemB1 ARG 405 HG2 -0.52 -0.04 0.05 -0.04 1.67 1.11 2oemB1 ARG 405 HG3 -0.91 -0.02 0.04 -0.04 1.67 0.74 2oemB1 ARG 405 HD2 -0.84 0.01 -0.01 -0.04 3.22 2.34 2oemB1 ARG 405 HD3 -0.38 -0.01 0.09 -0.04 3.22 2.87 2oemB1 TRP 406 H -0.16 0.60 0.12 -0.55 7.97 7.99 2oemB1 TRP 406 HA -0.16 0.20 0.98 -0.75 4.62 4.88 2oemB1 TRP 406 HB2 -0.22 -0.01 0.04 -0.04 3.23 3.00 2oemB1 TRP 406 HB3 -0.69 -0.06 0.08 -0.04 3.23 2.52 2oemB1 TRP 406 HD1 -0.14 0.03 -0.05 -0.04 7.22 7.03 2oemB1 TRP 406 HE1 -0.04 -0.02 -0.06 -0.04 10.20 10.04 2oemB1 TRP 406 HE3 -0.05 0.00 0.05 -0.04 7.59 7.56 2oemB1 TRP 406 HZ2 0.01 0.04 -0.23 -0.04 7.44 7.22 2oemB1 TRP 406 HZ3 0.02 -0.06 0.02 -0.04 7.13 7.07 2oemB1 TRP 406 HH2 0.08 -0.07 -0.23 -0.04 7.19 6.93 2oemB1 GLY 407 H 0.03 0.44 0.09 -0.55 8.43 8.44 2oemB1 GLY 407 HA2 0.03 0.11 0.38 -0.51 4.01 4.02 2oemB1 GLY 407 HA3 0.06 0.07 0.45 -0.51 4.01 4.08 2oemB1 VAL 408 H 0.06 0.21 0.17 -0.55 8.24 8.12 2oemB1 VAL 408 HA 0.10 0.12 1.00 -0.75 4.13 4.59 2oemB1 VAL 408 HB 0.03 -0.03 0.08 -0.04 2.12 2.16 2oemB1 VAL 408 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2oemB1 VAL 408 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 2oemB1 VAL 409 H 0.03 0.60 0.18 -0.55 8.24 8.49 2oemB1 VAL 409 HA 0.04 0.07 0.70 -0.75 4.13 4.18 2oemB1 VAL 409 HB -0.07 0.02 0.16 -0.04 2.12 2.19 2oemB1 VAL 409 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.86 2oemB1 VAL 409 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.84 2oemB1 GLU 410 H 0.02 0.13 0.18 -0.55 8.60 8.39 2oemB1 GLU 410 HA 0.01 -0.02 0.43 -0.75 4.29 3.95 2oemB1 GLU 410 HB2 0.02 0.03 0.15 -0.04 2.09 2.24 2oemB1 GLU 410 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 2oemB1 GLU 410 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2oemB1 GLU 410 HG3 0.01 0.02 -0.12 -0.04 2.34 2.22 2oemB1 VAL 411 H 0.00 0.03 0.20 -0.55 8.24 7.92 2oemB1 VAL 411 HA 0.01 0.26 0.88 -0.75 4.13 4.52 2oemB1 VAL 411 HB 0.00 0.03 0.03 -0.04 2.12 2.15 2oemB1 VAL 411 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.74 2oemB1 VAL 411 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 2oemB1 GLU 412 H 0.01 -0.06 0.04 -0.55 8.60 8.05 2oemB1 GLU 412 HA 0.01 0.03 0.45 -0.75 4.29 4.02 2oemB1 GLU 412 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 2oemB1 GLU 412 HB3 0.01 -0.04 0.12 -0.04 1.99 2.03 2oemB1 GLU 412 HG2 0.01 0.28 -0.29 -0.04 2.34 2.29 2oemB1 GLU 412 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2oemB1 ALA 413 H 0.01 0.07 0.12 -0.55 8.40 8.05 2oemB1 ALA 413 HA 0.01 0.15 0.22 -0.75 4.34 3.97 2oemB1 ALA 413 HB3 0.00 0.02 0.08 -0.04 1.41 1.48