============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 4 1.000 24.046 -14.106 42.350 -99.200 -91.000 HIS 6 0.900 25.385 -2.473 38.994 -99.200 -91.000 TRP 16 1.040 24.724 -7.208 27.568 -99.200 -91.000 TRP6 16 1.020 24.727 -4.938 28.206 -99.200 -91.000 PHE 38 1.000 20.372 16.459 37.506 -99.200 -91.000 TRP 40 1.040 20.357 7.336 32.859 -99.200 -91.000 TRP6 40 1.020 20.018 5.104 32.172 -99.200 -91.000 HIS 47 0.900 29.602 -2.109 29.975 -99.200 -91.000 TRP 48 1.040 27.301 5.420 30.599 -99.200 -91.000 TRP6 48 1.020 27.918 7.241 31.956 -99.200 -91.000 TRP 57 1.040 16.066 -0.656 30.776 -99.200 -91.000 TRP6 57 1.020 15.876 -1.928 28.790 -99.200 -91.000 HIS 67 0.900 26.170 -3.858 21.766 -99.200 -91.000 TYR 71 0.840 20.543 -5.512 35.322 -99.200 -91.000 TYR 89 0.840 15.689 7.943 29.077 -99.200 -91.000 PHE 90 1.000 19.378 6.898 25.336 -99.200 -91.000 TYR 100 0.840 25.543 17.638 16.368 -99.200 -91.000 HIS 101 0.900 23.370 20.455 6.348 -99.200 -91.000 HIS 102 0.900 18.526 24.652 10.538 -99.200 -91.000 TRP 103 1.040 20.701 23.246 15.488 -99.200 -91.000 TRP6 103 1.020 20.963 21.354 16.871 -99.200 -91.000 HIS 109 0.900 31.162 29.229 18.900 -99.200 -91.000 PHE 110 1.000 25.847 23.301 16.735 -99.200 -91.000 PHE 117 1.000 33.200 18.677 22.825 -99.200 -91.000 PHE 132 1.000 7.894 17.195 42.426 -99.200 -91.000 PHE 134 1.000 16.679 19.690 35.176 -99.200 -91.000 PHE 156 1.000 10.046 11.048 51.102 -99.200 -91.000 TYR 168 0.840 20.159 0.434 40.042 -99.200 -91.000 HIS 169 0.900 14.737 2.715 46.667 -99.200 -91.000 PHE 171 1.000 11.592 11.777 40.820 -99.200 -91.000 HIS 185 0.900 12.609 11.300 55.408 -99.200 -91.000 TYR 193 0.840 17.220 27.046 48.524 -99.200 -91.000 TYR 197 0.840 11.121 26.916 46.445 -99.200 -91.000 TRP 214 1.040 -2.016 21.681 35.347 -99.200 -91.000 TRP6 214 1.020 0.035 22.089 36.446 -99.200 -91.000 TYR 223 0.840 8.814 27.501 25.034 -99.200 -91.000 HIS 227 0.900 8.462 29.388 30.558 -99.200 -91.000 HIS 260 0.900 27.548 26.297 30.867 -99.200 -91.000 TRP 262 1.040 22.781 35.937 30.795 -99.200 -91.000 TRP6 262 1.020 22.964 38.264 30.396 -99.200 -91.000 HIS 263 0.900 29.725 32.896 32.744 -99.200 -91.000 TYR 269 0.840 26.913 32.451 19.508 -99.200 -91.000 TRP 271 1.040 22.684 38.511 22.924 -99.200 -91.000 TRP6 271 1.020 22.047 38.912 25.167 -99.200 -91.000 HIS 272 0.900 24.902 44.657 22.537 -99.200 -91.000 PHE 292 1.000 21.850 35.918 19.791 -99.200 -91.000 PHE 293 1.000 22.073 31.720 22.553 -99.200 -91.000 TRP 297 1.040 21.942 27.762 17.513 -99.200 -91.000 TRP6 297 1.020 22.326 27.761 19.846 -99.200 -91.000 TYR 300 0.840 13.867 19.806 16.697 -99.200 -91.000 TRP 303 1.040 16.328 18.633 20.963 -99.200 -91.000 TRP6 303 1.020 16.569 16.337 20.440 -99.200 -91.000 PHE 309 1.000 24.435 24.974 28.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2noiA1 GLY 8 HA2 0.14 0.03 0.21 -0.51 4.01 3.87 2noiA1 GLY 8 HA3 0.03 -0.01 0.20 -0.51 4.01 3.72 2noiA1 SER 9 H -0.02 0.17 0.11 -0.55 8.46 8.17 2noiA1 SER 9 HA 0.03 0.11 0.48 -0.75 4.49 4.36 2noiA1 SER 9 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 2noiA1 SER 9 HB3 0.01 -0.06 0.14 -0.04 3.93 3.98 2noiA1 GLU 10 H -0.21 0.12 -0.71 -0.55 8.60 7.25 2noiA1 GLU 10 HA -0.17 0.08 0.42 -0.75 4.29 3.86 2noiA1 GLU 10 HB2 -0.37 -0.05 0.11 -0.04 2.09 1.74 2noiA1 GLU 10 HB3 -0.27 -0.05 0.03 -0.04 1.99 1.66 2noiA1 GLU 10 HG2 -0.67 0.28 -0.08 -0.04 2.34 1.83 2noiA1 GLU 10 HG3 -2.04 -0.01 -0.32 -0.04 2.34 -0.06 2noiA1 PHE 11 H -0.04 0.36 -0.58 -0.55 8.34 7.53 2noiA1 PHE 11 HA 0.00 0.15 0.90 -0.75 4.62 4.92 2noiA1 PHE 11 HB2 0.01 0.12 0.04 -0.04 3.15 3.28 2noiA1 PHE 11 HB3 -0.00 -0.12 0.06 -0.04 3.06 2.95 2noiA1 PHE 11 HD2 -0.00 0.04 0.03 -0.04 7.28 7.31 2noiA1 PHE 11 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.30 2noiA1 PHE 11 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 2noiA1 GLY 12 H 0.14 0.02 0.16 -0.55 8.43 8.20 2noiA1 GLY 12 HA2 0.00 -0.17 0.32 -0.51 4.01 3.65 2noiA1 GLY 12 HA3 0.10 0.17 0.52 -0.51 4.01 4.29 2noiA1 HIS 13 H 0.22 0.06 0.06 -0.55 8.41 8.20 2noiA1 HIS 13 HA 0.14 0.07 0.49 -0.75 4.63 4.57 2noiA1 HIS 13 HB2 0.09 -0.00 -0.00 -0.04 3.26 3.31 2noiA1 HIS 13 HB3 0.17 0.07 -0.05 -0.04 3.20 3.35 2noiA1 HIS 13 HD2 0.04 0.03 -0.07 -0.04 6.97 6.92 2noiA1 HIS 13 HE1 0.07 0.04 -0.05 -0.04 7.75 7.77 2noiA1 ARG 14 H 0.42 0.06 0.02 -0.55 8.46 8.40 2noiA1 ARG 14 HA 0.20 0.18 0.45 -0.75 4.34 4.41 2noiA1 ARG 14 HB2 0.09 -0.05 -0.14 -0.04 1.90 1.76 2noiA1 ARG 14 HB3 0.27 0.01 -0.05 -0.04 1.80 1.99 2noiA1 ARG 14 HG2 0.02 0.10 -0.13 -0.04 1.67 1.63 2noiA1 ARG 14 HG3 0.15 0.01 -0.10 -0.04 1.67 1.69 2noiA1 ARG 14 HD2 -0.73 -0.05 -0.16 -0.04 3.22 2.24 2noiA1 ARG 14 HD3 -0.39 0.00 -0.13 -0.04 3.22 2.66 2noiA1 THR 15 H 0.34 0.28 0.09 -0.55 8.28 8.44 2noiA1 THR 15 HA -0.03 0.21 0.53 -0.75 4.39 4.34 2noiA1 THR 15 HB -0.26 -0.05 0.05 -0.04 4.32 4.01 2noiA1 THR 15 HG23 -0.26 0.06 -0.25 -0.04 1.22 0.73 2noiA1 LEU 16 H 0.12 0.20 0.00 -0.55 8.37 8.15 2noiA1 LEU 16 HA -1.45 0.14 0.23 -0.75 4.35 2.52 2noiA1 LEU 16 HB2 -0.49 0.01 0.05 -0.04 1.64 1.17 2noiA1 LEU 16 HB3 -0.41 0.02 -0.10 -0.04 1.64 1.11 2noiA1 LEU 16 HG -1.38 0.03 -0.09 -0.04 1.64 0.16 2noiA1 LEU 16 HD13 -1.06 -0.00 -0.10 -0.04 0.93 -0.27 2noiA1 LEU 16 HD23 -0.71 0.01 -0.04 -0.04 0.89 0.11 2noiA1 ALA 17 H -0.08 0.03 -0.19 -0.55 8.40 7.62 2noiA1 ALA 17 HA -0.06 0.12 0.45 -0.75 4.34 4.11 2noiA1 ALA 17 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 2noiA1 SER 18 H 0.04 -0.00 -0.17 -0.55 8.46 7.78 2noiA1 SER 18 HA 0.04 0.06 0.33 -0.75 4.49 4.16 2noiA1 SER 18 HB2 0.06 0.06 0.08 -0.04 3.95 4.10 2noiA1 SER 18 HB3 0.04 -0.04 0.07 -0.04 3.93 3.95 2noiA1 THR 19 H 0.21 0.23 -0.54 -0.55 8.28 7.63 2noiA1 THR 19 HA 0.08 0.13 0.57 -0.75 4.39 4.42 2noiA1 THR 19 HB 0.04 -0.06 0.09 -0.04 4.32 4.34 2noiA1 THR 19 HG23 0.04 -0.01 -0.29 -0.04 1.22 0.92 2noiA1 PRO 20 HA 0.16 0.11 0.43 -0.51 4.44 4.64 2noiA1 PRO 20 HB2 0.05 -0.05 0.06 -0.04 2.28 2.30 2noiA1 PRO 20 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 2noiA1 PRO 20 HG2 0.02 -0.03 0.11 -0.04 2.03 2.08 2noiA1 PRO 20 HG3 0.00 0.13 0.25 -0.04 2.03 2.37 2noiA1 PRO 20 HD2 0.06 0.03 -0.00 -0.04 3.68 3.72 2noiA1 PRO 20 HD3 0.07 0.29 -0.23 -0.04 3.65 3.74 2noiA1 ALA 21 H 0.08 0.10 -0.28 -0.55 8.40 7.76 2noiA1 ALA 21 HA 0.08 0.11 0.47 -0.75 4.34 4.24 2noiA1 ALA 21 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 2noiA1 LEU 22 H 0.14 0.61 -0.27 -0.55 8.37 8.31 2noiA1 LEU 22 HA -0.06 0.08 0.69 -0.75 4.35 4.31 2noiA1 LEU 22 HB2 -0.16 0.15 0.02 -0.04 1.64 1.61 2noiA1 LEU 22 HB3 -0.32 -0.02 0.01 -0.04 1.64 1.26 2noiA1 LEU 22 HG -0.05 -0.06 -0.15 -0.04 1.64 1.34 2noiA1 LEU 22 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.66 2noiA1 LEU 22 HD23 -0.11 0.02 -0.27 -0.04 0.89 0.49 2noiA1 TRP 23 H 0.38 0.28 -0.11 -0.55 7.97 7.97 2noiA1 TRP 23 HA 0.07 0.31 0.98 -0.75 4.62 5.23 2noiA1 TRP 23 HB2 0.06 0.04 0.04 -0.04 3.23 3.34 2noiA1 TRP 23 HB3 0.14 -0.05 -0.01 -0.04 3.23 3.27 2noiA1 TRP 23 HD1 0.01 0.09 -0.25 -0.04 7.22 7.04 2noiA1 TRP 23 HE1 0.05 0.19 -0.38 -0.04 10.20 10.02 2noiA1 TRP 23 HE3 0.20 0.00 -0.53 -0.04 7.59 7.22 2noiA1 TRP 23 HZ2 0.23 -0.07 -0.78 -0.04 7.44 6.77 2noiA1 TRP 23 HZ3 0.23 0.17 -0.32 -0.04 7.13 7.17 2noiA1 TRP 23 HH2 0.38 -0.02 -0.46 -0.04 7.19 7.04 2noiA1 ALA 24 H 0.37 0.59 0.46 -0.55 8.40 9.27 2noiA1 ALA 24 HA 0.18 0.11 0.78 -0.75 4.34 4.65 2noiA1 ALA 24 HB3 0.14 0.01 0.03 -0.04 1.41 1.55 2noiA1 SER 25 H 0.10 0.15 0.17 -0.55 8.46 8.34 2noiA1 SER 25 HA 0.04 0.38 1.30 -0.75 4.49 5.45 2noiA1 SER 25 HB2 -0.20 -0.05 -0.09 -0.04 3.95 3.57 2noiA1 SER 25 HB3 -0.11 -0.02 -0.15 -0.04 3.93 3.61 2noiA1 ILE 26 H -0.09 0.54 0.28 -0.55 8.25 8.43 2noiA1 ILE 26 HA -0.01 0.18 0.87 -0.75 4.18 4.47 2noiA1 ILE 26 HB -0.06 -0.01 0.14 -0.04 1.89 1.92 2noiA1 ILE 26 HG12 0.02 0.03 -0.09 -0.04 1.49 1.41 2noiA1 ILE 26 HG13 0.04 -0.02 -0.27 -0.04 1.21 0.92 2noiA1 ILE 26 HG23 -0.03 0.03 -0.16 -0.04 0.93 0.73 2noiA1 ILE 26 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 2noiA1 PRO 27 HA -0.07 0.07 0.52 -0.51 4.44 4.45 2noiA1 PRO 27 HB2 -0.04 0.02 0.14 -0.04 2.28 2.36 2noiA1 PRO 27 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 2noiA1 PRO 27 HG2 -0.02 0.03 0.08 -0.04 2.03 2.07 2noiA1 PRO 27 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 2noiA1 PRO 27 HD2 -0.02 0.10 0.20 -0.04 3.68 3.91 2noiA1 PRO 27 HD3 -0.02 0.21 0.11 -0.04 3.65 3.92 2noiA1 CYS 28 H -0.09 0.64 0.30 -0.55 8.50 8.80 2noiA1 CYS 28 HA -0.08 0.07 0.53 -0.75 4.58 4.35 2noiA1 CYS 28 HB2 -0.10 0.13 -0.24 -0.04 2.97 2.72 2noiA1 CYS 28 HB3 -0.13 -0.09 -0.09 -0.04 2.97 2.62 2noiA1 PRO 29 HA -0.07 0.31 0.80 -0.51 4.44 4.97 2noiA1 PRO 29 HB2 -0.07 -0.11 0.13 -0.04 2.28 2.18 2noiA1 PRO 29 HB3 -0.06 0.07 0.16 -0.04 2.02 2.15 2noiA1 PRO 29 HG2 -0.08 -0.14 0.13 -0.04 2.03 1.91 2noiA1 PRO 29 HG3 -0.07 0.07 0.08 -0.04 2.03 2.08 2noiA1 PRO 29 HD2 -0.07 0.17 0.20 -0.04 3.68 3.94 2noiA1 PRO 29 HD3 -0.06 0.14 0.08 -0.04 3.65 3.77 2noiA1 ARG 30 H -0.07 0.44 0.28 -0.55 8.46 8.56 2noiA1 ARG 30 HA -0.09 0.34 0.40 -0.75 4.34 4.23 2noiA1 ARG 30 HB2 -0.06 -0.05 0.11 -0.04 1.90 1.86 2noiA1 ARG 30 HB3 -0.06 -0.00 0.04 -0.04 1.80 1.74 2noiA1 ARG 30 HG2 -0.06 0.01 0.06 -0.04 1.67 1.64 2noiA1 ARG 30 HG3 -0.06 0.16 0.14 -0.04 1.67 1.86 2noiA1 ARG 30 HD2 -0.03 0.01 -0.20 -0.04 3.22 2.95 2noiA1 ARG 30 HD3 -0.04 -0.07 -0.00 -0.04 3.22 3.06 2noiA1 SER 31 H -0.08 0.01 -0.50 -0.55 8.46 7.34 2noiA1 SER 31 HA -0.12 0.13 0.39 -0.75 4.49 4.14 2noiA1 SER 31 HB2 -0.13 0.02 0.04 -0.04 3.95 3.83 2noiA1 SER 31 HB3 -0.09 0.01 0.04 -0.04 3.93 3.85 2noiA1 GLU 32 H -0.10 0.49 -0.24 -0.55 8.60 8.20 2noiA1 GLU 32 HA -0.10 0.01 0.75 -0.75 4.29 4.19 2noiA1 GLU 32 HB2 -0.09 0.17 0.12 -0.04 2.09 2.26 2noiA1 GLU 32 HB3 -0.06 0.08 0.10 -0.04 1.99 2.06 2noiA1 GLU 32 HG2 -0.09 -0.09 -0.02 -0.04 2.34 2.10 2noiA1 GLU 32 HG3 -0.07 0.08 0.07 -0.04 2.34 2.38 2noiA1 LEU 33 H -0.10 0.17 -0.37 -0.55 8.37 7.52 2noiA1 LEU 33 HA -0.08 0.24 0.48 -0.75 4.35 4.24 2noiA1 LEU 33 HB2 -0.16 0.21 -0.14 -0.04 1.64 1.52 2noiA1 LEU 33 HB3 -0.20 -0.05 -0.21 -0.04 1.64 1.14 2noiA1 LEU 33 HG -0.30 -0.16 -0.54 -0.04 1.64 0.60 2noiA1 LEU 33 HD13 -0.19 0.02 -0.12 -0.04 0.93 0.60 2noiA1 LEU 33 HD23 -0.79 -0.00 -0.15 -0.04 0.89 -0.09 2noiA1 ARG 34 H -0.09 0.66 0.15 -0.55 8.46 8.63 2noiA1 ARG 34 HA -0.09 0.13 0.90 -0.75 4.34 4.52 2noiA1 ARG 34 HB2 -0.03 0.13 0.09 -0.04 1.90 2.05 2noiA1 ARG 34 HB3 -0.04 -0.14 0.01 -0.04 1.80 1.59 2noiA1 ARG 34 HG2 -0.06 0.16 -0.23 -0.04 1.67 1.50 2noiA1 ARG 34 HG3 -0.03 0.27 -0.06 -0.04 1.67 1.80 2noiA1 ARG 34 HD2 -0.04 -0.07 0.04 -0.04 3.22 3.11 2noiA1 ARG 34 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.06 2noiA1 LEU 35 H -0.17 0.27 0.03 -0.55 8.37 7.96 2noiA1 LEU 35 HA -0.38 0.06 0.37 -0.75 4.35 3.65 2noiA1 LEU 35 HB2 -0.13 -0.01 0.07 -0.04 1.64 1.53 2noiA1 LEU 35 HB3 -0.74 0.02 -0.05 -0.04 1.64 0.83 2noiA1 LEU 35 HG -0.22 0.05 -0.02 -0.04 1.64 1.40 2noiA1 LEU 35 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 2noiA1 LEU 35 HD23 -0.44 0.01 -0.09 -0.04 0.89 0.33 2noiA1 ASP 36 H -0.06 0.10 -0.23 -0.55 8.40 7.66 2noiA1 ASP 36 HA -0.12 0.07 0.30 -0.75 4.63 4.13 2noiA1 ASP 36 HB2 0.24 0.05 0.08 -0.04 2.71 3.03 2noiA1 ASP 36 HB3 0.29 -0.05 0.06 -0.04 2.70 2.95 2noiA1 LEU 37 H -0.13 0.39 -0.65 -0.55 8.37 7.43 2noiA1 LEU 37 HA 0.01 0.18 0.80 -0.75 4.35 4.59 2noiA1 LEU 37 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.58 2noiA1 LEU 37 HB3 0.02 0.03 -0.12 -0.04 1.64 1.53 2noiA1 LEU 37 HG 0.17 0.02 -0.05 -0.04 1.64 1.75 2noiA1 LEU 37 HD13 0.08 -0.01 -0.19 -0.04 0.93 0.77 2noiA1 LEU 37 HD23 0.08 0.00 -0.10 -0.04 0.89 0.83 2noiA1 VAL 38 H -0.21 0.25 0.08 -0.55 8.24 7.80 2noiA1 VAL 38 HA -0.12 0.20 0.75 -0.75 4.13 4.20 2noiA1 VAL 38 HB -0.19 -0.09 0.12 -0.04 2.12 1.92 2noiA1 VAL 38 HG13 -0.16 0.01 -0.15 -0.04 0.97 0.63 2noiA1 VAL 38 HG23 -0.09 0.04 0.05 -0.04 0.95 0.92 2noiA1 LEU 39 H -0.50 0.37 0.16 -0.55 8.37 7.86 2noiA1 LEU 39 HA -0.27 -0.02 0.33 -0.75 4.35 3.64 2noiA1 LEU 39 HB2 -1.23 0.18 0.06 -0.04 1.64 0.60 2noiA1 LEU 39 HB3 -0.41 -0.04 -0.13 -0.04 1.64 1.02 2noiA1 LEU 39 HG -1.27 -0.04 -0.07 -0.04 1.64 0.22 2noiA1 LEU 39 HD13 -0.43 0.00 -0.08 -0.04 0.93 0.38 2noiA1 LEU 39 HD23 -0.70 -0.02 -0.08 -0.04 0.89 0.05 2noiA1 PRO 40 HA 0.09 0.19 0.83 -0.51 4.44 5.05 2noiA1 PRO 40 HB2 0.18 -0.01 0.09 -0.04 2.28 2.50 2noiA1 PRO 40 HB3 0.33 -0.03 -0.05 -0.04 2.02 2.23 2noiA1 PRO 40 HG2 0.02 0.14 -0.25 -0.04 2.03 1.90 2noiA1 PRO 40 HG3 0.12 0.01 -0.08 -0.04 2.03 2.04 2noiA1 PRO 40 HD2 -0.28 0.07 -0.68 -0.04 3.68 2.75 2noiA1 PRO 40 HD3 -0.86 0.05 -0.11 -0.04 3.65 2.69 2noiA1 SER 41 H -0.09 0.42 -0.40 -0.55 8.46 7.85 2noiA1 SER 41 HA 0.01 0.15 0.58 -0.75 4.49 4.48 2noiA1 SER 41 HB2 0.01 -0.05 0.16 -0.04 3.95 4.02 2noiA1 SER 41 HB3 -0.03 0.33 0.10 -0.04 3.93 4.29 2noiA1 ALA 42 H -0.14 0.18 -0.44 -0.55 8.40 7.45 2noiA1 ALA 42 HA -0.62 0.01 0.11 -0.75 4.34 3.08 2noiA1 ALA 42 HB3 0.11 0.06 0.04 -0.04 1.41 1.58 2noiA1 GLN 43 H -0.21 0.09 -0.20 -0.55 8.47 7.60 2noiA1 GLN 43 HA 0.06 0.15 0.67 -0.75 4.36 4.48 2noiA1 GLN 43 HB2 -0.13 0.03 0.11 -0.04 2.15 2.12 2noiA1 GLN 43 HB3 -0.12 -0.04 0.03 -0.04 2.02 1.85 2noiA1 GLN 43 HG2 -0.13 0.00 0.02 -0.04 2.40 2.26 2noiA1 GLN 43 HG3 -0.10 0.09 -0.13 -0.04 2.39 2.22 2noiA1 GLN 43 HE21 -0.23 0.51 0.19 -0.04 6.97 7.40 2noiA1 GLN 43 HE22 -0.14 0.02 0.00 -0.04 7.69 7.53 2noiA1 SER 44 H -0.11 0.17 0.11 -0.55 8.46 8.09 2noiA1 SER 44 HA 0.02 0.18 0.75 -0.75 4.49 4.70 2noiA1 SER 44 HB2 0.25 0.05 0.00 -0.04 3.95 4.21 2noiA1 SER 44 HB3 0.27 0.06 0.07 -0.04 3.93 4.29 2noiA1 PHE 45 H 0.27 0.15 0.05 -0.55 8.34 8.26 2noiA1 PHE 45 HA 0.12 0.28 0.93 -0.75 4.62 5.20 2noiA1 PHE 45 HB2 0.03 0.00 -0.01 -0.04 3.15 3.13 2noiA1 PHE 45 HB3 0.04 0.01 0.12 -0.04 3.06 3.19 2noiA1 PHE 45 HD2 -0.06 -0.00 -0.11 -0.04 7.28 7.07 2noiA1 PHE 45 HE2 -0.60 -0.02 -0.19 -0.04 7.38 6.54 2noiA1 PHE 45 HZ -0.37 0.04 -0.17 -0.04 7.32 6.78 2noiA1 ARG 46 H 0.22 0.03 -0.13 -0.55 8.46 8.03 2noiA1 ARG 46 HA 0.11 0.32 0.95 -0.75 4.34 4.96 2noiA1 ARG 46 HB2 -0.11 -0.01 0.08 -0.04 1.90 1.82 2noiA1 ARG 46 HB3 -0.04 0.02 0.19 -0.04 1.80 1.93 2noiA1 ARG 46 HG2 0.20 -0.08 -0.45 -0.04 1.67 1.30 2noiA1 ARG 46 HG3 0.16 -0.05 -0.03 -0.04 1.67 1.71 2noiA1 ARG 46 HD2 0.11 0.08 -0.06 -0.04 3.22 3.31 2noiA1 ARG 46 HD3 0.25 0.02 -0.10 -0.04 3.22 3.35 2noiA1 TRP 47 H 0.39 0.19 -0.15 -0.55 7.97 7.85 2noiA1 TRP 47 HA 0.29 0.34 0.97 -0.75 4.62 5.47 2noiA1 TRP 47 HB2 0.19 0.13 -0.00 -0.04 3.23 3.51 2noiA1 TRP 47 HB3 0.43 -0.03 -0.15 -0.04 3.23 3.43 2noiA1 TRP 47 HD1 0.10 -0.05 -0.11 -0.04 7.22 7.13 2noiA1 TRP 47 HE1 0.24 -0.00 -0.11 -0.04 10.20 10.28 2noiA1 TRP 47 HE3 0.39 -0.02 -0.58 -0.04 7.59 7.34 2noiA1 TRP 47 HZ2 -0.31 0.00 -0.21 -0.04 7.44 6.89 2noiA1 TRP 47 HZ3 0.32 0.13 -0.27 -0.04 7.13 7.26 2noiA1 TRP 47 HH2 0.02 -0.00 -0.25 -0.04 7.19 6.92 2noiA1 ARG 48 H 0.48 0.59 0.32 -0.55 8.46 9.30 2noiA1 ARG 48 HA 0.32 0.18 0.83 -0.75 4.34 4.92 2noiA1 ARG 48 HB2 0.13 -0.04 0.06 -0.04 1.90 2.00 2noiA1 ARG 48 HB3 0.07 0.00 -0.05 -0.04 1.80 1.78 2noiA1 ARG 48 HG2 0.17 -0.02 -0.54 -0.04 1.67 1.24 2noiA1 ARG 48 HG3 0.07 -0.01 -0.11 -0.04 1.67 1.58 2noiA1 ARG 48 HD2 0.07 -0.04 -0.06 -0.04 3.22 3.16 2noiA1 ARG 48 HD3 0.16 0.09 -0.06 -0.04 3.22 3.37 2noiA1 GLU 49 H -0.18 0.21 0.02 -0.55 8.60 8.10 2noiA1 GLU 49 HA -0.71 0.35 0.78 -0.75 4.29 3.97 2noiA1 GLU 49 HB2 -2.33 -0.01 0.00 -0.04 2.09 -0.30 2noiA1 GLU 49 HB3 -0.58 -0.01 0.16 -0.04 1.99 1.53 2noiA1 GLU 49 HG2 -0.44 0.06 -0.22 -0.04 2.34 1.70 2noiA1 GLU 49 HG3 -1.13 0.03 -0.09 -0.04 2.34 1.11 2noiA1 GLN 50 H -0.09 0.30 0.07 -0.55 8.47 8.21 2noiA1 GLN 50 HA -0.13 0.04 0.35 -0.75 4.36 3.88 2noiA1 GLN 50 HB2 -0.29 0.02 0.03 -0.04 2.15 1.86 2noiA1 GLN 50 HB3 -0.42 -0.04 0.02 -0.04 2.02 1.54 2noiA1 GLN 50 HG2 -0.08 0.05 -0.01 -0.04 2.40 2.32 2noiA1 GLN 50 HG3 -0.62 -0.01 -0.00 -0.04 2.39 1.72 2noiA1 GLN 50 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 2noiA1 GLN 50 HE22 0.00 0.03 -0.05 -0.04 7.69 7.64 2noiA1 SER 51 H -0.08 0.35 -0.13 -0.55 8.46 8.06 2noiA1 SER 51 HA -0.05 0.17 0.71 -0.75 4.49 4.56 2noiA1 SER 51 HB2 -0.07 -0.04 -0.02 -0.04 3.95 3.78 2noiA1 SER 51 HB3 -0.14 0.01 -0.02 -0.04 3.93 3.73 2noiA1 PRO 52 HA -0.08 -0.00 0.42 -0.51 4.44 4.27 2noiA1 PRO 52 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 2noiA1 PRO 52 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 2noiA1 PRO 52 HG2 0.01 -0.00 0.08 -0.04 2.03 2.07 2noiA1 PRO 52 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2noiA1 PRO 52 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 2noiA1 PRO 52 HD3 -0.03 0.16 0.15 -0.04 3.65 3.88 2noiA1 ALA 53 H -0.09 0.13 0.19 -0.55 8.40 8.08 2noiA1 ALA 53 HA 0.10 -0.03 0.38 -0.75 4.34 4.03 2noiA1 ALA 53 HB3 0.05 0.05 0.07 -0.04 1.41 1.54 2noiA1 HIS 54 H -0.01 0.71 -0.36 -0.55 8.41 8.21 2noiA1 HIS 54 HA 0.20 0.32 1.07 -0.75 4.63 5.47 2noiA1 HIS 54 HB2 0.04 -0.02 0.04 -0.04 3.26 3.28 2noiA1 HIS 54 HB3 0.24 -0.01 -0.10 -0.04 3.20 3.29 2noiA1 HIS 54 HD2 0.46 0.07 -0.21 -0.04 6.97 7.25 2noiA1 HIS 54 HE1 -0.07 -0.03 -0.04 -0.04 7.75 7.57 2noiA1 TRP 55 H 0.53 0.75 0.35 -0.55 7.97 9.06 2noiA1 TRP 55 HA 0.31 0.27 1.06 -0.75 4.62 5.50 2noiA1 TRP 55 HB2 0.18 -0.03 0.07 -0.04 3.23 3.41 2noiA1 TRP 55 HB3 0.41 0.01 -0.13 -0.04 3.23 3.47 2noiA1 TRP 55 HD1 0.05 0.17 -0.14 -0.04 7.22 7.26 2noiA1 TRP 55 HE1 0.03 -0.05 -0.19 -0.04 10.20 9.95 2noiA1 TRP 55 HE3 0.29 -0.01 -0.51 -0.04 7.59 7.32 2noiA1 TRP 55 HZ2 0.05 -0.02 -0.08 -0.04 7.44 7.35 2noiA1 TRP 55 HZ3 0.15 0.09 -0.22 -0.04 7.13 7.11 2noiA1 TRP 55 HH2 0.08 0.06 -0.07 -0.04 7.19 7.22 2noiA1 SER 56 H 0.46 0.65 0.47 -0.55 8.46 9.49 2noiA1 SER 56 HA 0.57 0.49 1.34 -0.75 4.49 6.13 2noiA1 SER 56 HB2 0.26 -0.06 0.18 -0.04 3.95 4.29 2noiA1 SER 56 HB3 0.23 0.02 0.09 -0.04 3.93 4.23 2noiA1 GLY 57 H 0.06 0.57 0.43 -0.55 8.43 8.95 2noiA1 GLY 57 HA2 -0.18 0.13 0.53 -0.51 4.01 3.98 2noiA1 GLY 57 HA3 -1.53 0.07 0.38 -0.51 4.01 2.42 2noiA1 VAL 58 H -0.40 0.22 0.18 -0.55 8.24 7.69 2noiA1 VAL 58 HA -0.04 0.28 0.74 -0.75 4.13 4.36 2noiA1 VAL 58 HB -0.05 -0.03 0.13 -0.04 2.12 2.13 2noiA1 VAL 58 HG13 0.04 -0.04 -0.25 -0.04 0.97 0.69 2noiA1 VAL 58 HG23 0.08 0.06 -0.13 -0.04 0.95 0.92 2noiA1 LEU 59 H 0.21 0.93 0.28 -0.55 8.37 9.24 2noiA1 LEU 59 HA -0.17 0.06 0.77 -0.75 4.35 4.25 2noiA1 LEU 59 HB2 -0.00 0.03 -0.29 -0.04 1.64 1.33 2noiA1 LEU 59 HB3 -0.24 0.03 -0.02 -0.04 1.64 1.37 2noiA1 LEU 59 HG -0.88 0.00 -0.01 -0.04 1.64 0.71 2noiA1 LEU 59 HD13 -0.44 0.00 -0.11 -0.04 0.93 0.34 2noiA1 LEU 59 HD23 -0.25 0.04 -0.39 -0.04 0.89 0.24 2noiA1 ALA 60 H -0.03 0.16 0.11 -0.55 8.40 8.10 2noiA1 ALA 60 HA 0.06 0.03 0.34 -0.75 4.34 4.01 2noiA1 ALA 60 HB3 0.12 0.08 0.04 -0.04 1.41 1.60 2noiA1 ASP 61 H 0.07 0.02 -0.19 -0.55 8.40 7.75 2noiA1 ASP 61 HA 0.06 -0.03 0.22 -0.75 4.63 4.13 2noiA1 ASP 61 HB2 0.06 0.26 0.02 -0.04 2.71 3.02 2noiA1 ASP 61 HB3 0.05 0.01 0.16 -0.04 2.70 2.87 2noiA1 GLN 62 H 0.17 0.27 -0.54 -0.55 8.47 7.82 2noiA1 GLN 62 HA -0.01 0.19 0.84 -0.75 4.36 4.63 2noiA1 GLN 62 HB2 0.15 0.07 -0.07 -0.04 2.15 2.25 2noiA1 GLN 62 HB3 -0.19 0.04 0.01 -0.04 2.02 1.83 2noiA1 GLN 62 HG2 -0.02 0.07 -0.04 -0.04 2.40 2.37 2noiA1 GLN 62 HG3 0.06 0.09 -0.31 -0.04 2.39 2.19 2noiA1 GLN 62 HE21 -0.06 -0.07 -0.07 -0.04 6.97 6.73 2noiA1 GLN 62 HE22 0.10 0.05 -0.07 -0.04 7.69 7.73 2noiA1 VAL 63 H -0.12 0.31 0.20 -0.55 8.24 8.07 2noiA1 VAL 63 HA -0.06 0.21 0.89 -0.75 4.13 4.42 2noiA1 VAL 63 HB -0.28 0.04 0.13 -0.04 2.12 1.97 2noiA1 VAL 63 HG13 -0.76 -0.00 -0.14 -0.04 0.97 0.03 2noiA1 VAL 63 HG23 -0.32 -0.01 -0.09 -0.04 0.95 0.50 2noiA1 TRP 64 H 0.24 0.69 0.47 -0.55 7.97 8.82 2noiA1 TRP 64 HA 0.18 0.28 1.13 -0.75 4.62 5.45 2noiA1 TRP 64 HB2 0.38 -0.04 -0.04 -0.04 3.23 3.49 2noiA1 TRP 64 HB3 0.25 0.02 0.03 -0.04 3.23 3.49 2noiA1 TRP 64 HD1 0.04 0.07 -0.21 -0.04 7.22 7.08 2noiA1 TRP 64 HE1 0.02 0.19 -0.10 -0.04 10.20 10.28 2noiA1 TRP 64 HE3 0.07 -0.00 -0.16 -0.04 7.59 7.45 2noiA1 TRP 64 HZ2 0.03 -0.01 -0.13 -0.04 7.44 7.29 2noiA1 TRP 64 HZ3 0.03 -0.01 -0.24 -0.04 7.13 6.88 2noiA1 TRP 64 HH2 0.03 -0.13 -0.33 -0.04 7.19 6.73 2noiA1 THR 65 H 0.40 0.57 0.37 -0.55 8.28 9.06 2noiA1 THR 65 HA 0.58 0.33 0.91 -0.75 4.39 5.46 2noiA1 THR 65 HB 0.21 -0.04 -0.01 -0.04 4.32 4.43 2noiA1 THR 65 HG23 0.65 0.03 -0.24 -0.04 1.22 1.63 2noiA1 LEU 66 H 0.59 0.58 0.37 -0.55 8.37 9.36 2noiA1 LEU 66 HA 0.59 0.38 1.11 -0.75 4.35 5.67 2noiA1 LEU 66 HB2 0.23 -0.09 0.05 -0.04 1.64 1.79 2noiA1 LEU 66 HB3 0.17 0.03 0.05 -0.04 1.64 1.85 2noiA1 LEU 66 HG 0.48 -0.01 -0.32 -0.04 1.64 1.75 2noiA1 LEU 66 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2noiA1 LEU 66 HD23 0.25 0.04 -0.09 -0.04 0.89 1.06 2noiA1 THR 67 H 0.27 0.71 0.39 -0.55 8.28 9.10 2noiA1 THR 67 HA 0.06 0.20 0.78 -0.75 4.39 4.67 2noiA1 THR 67 HB -0.68 0.00 -0.11 -0.04 4.32 3.49 2noiA1 THR 67 HG23 -0.56 -0.05 -0.14 -0.04 1.22 0.43 2noiA1 GLN 68 H -0.01 0.24 0.29 -0.55 8.47 8.45 2noiA1 GLN 68 HA 0.08 0.15 1.34 -0.75 4.36 5.18 2noiA1 GLN 68 HB2 -0.06 0.27 0.18 -0.04 2.15 2.49 2noiA1 GLN 68 HB3 -0.07 -0.07 0.02 -0.04 2.02 1.85 2noiA1 GLN 68 HG2 -0.01 -0.11 0.14 -0.04 2.40 2.38 2noiA1 GLN 68 HG3 -0.02 0.02 0.02 -0.04 2.39 2.37 2noiA1 GLN 68 HE21 -0.15 0.39 0.00 -0.04 6.97 7.17 2noiA1 GLN 68 HE22 -0.12 0.07 -0.08 -0.04 7.69 7.53 2noiA1 THR 69 H 0.03 0.59 0.36 -0.55 8.28 8.71 2noiA1 THR 69 HA 0.00 0.19 0.81 -0.75 4.39 4.64 2noiA1 THR 69 HB 0.03 -0.12 0.24 -0.04 4.32 4.43 2noiA1 THR 69 HG23 0.07 0.03 -0.05 -0.04 1.22 1.22 2noiA1 GLU 70 H -0.01 0.13 0.19 -0.55 8.60 8.37 2noiA1 GLU 70 HA -0.03 0.15 0.48 -0.75 4.29 4.13 2noiA1 GLU 70 HB2 -0.02 -0.03 0.20 -0.04 2.09 2.20 2noiA1 GLU 70 HB3 -0.03 0.03 0.03 -0.04 1.99 1.98 2noiA1 GLU 70 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 2noiA1 GLU 70 HG3 -0.02 0.03 0.06 -0.04 2.34 2.36 2noiA1 GLU 71 H -0.03 -0.04 -0.06 -0.55 8.60 7.93 2noiA1 GLU 71 HA -0.06 0.20 0.94 -0.75 4.29 4.62 2noiA1 GLU 71 HB2 -0.03 0.00 -0.03 -0.04 2.09 1.99 2noiA1 GLU 71 HB3 -0.04 0.02 0.07 -0.04 1.99 1.99 2noiA1 GLU 71 HG2 -0.03 -0.12 -0.16 -0.04 2.34 1.99 2noiA1 GLU 71 HG3 -0.03 0.04 -0.05 -0.04 2.34 2.26 2noiA1 GLN 72 H -0.07 -0.08 -0.09 -0.55 8.47 7.68 2noiA1 GLN 72 HA -0.16 0.26 1.14 -0.75 4.36 4.85 2noiA1 GLN 72 HB2 -0.24 -0.10 0.02 -0.04 2.15 1.78 2noiA1 GLN 72 HB3 -0.60 0.06 -0.14 -0.04 2.02 1.29 2noiA1 GLN 72 HG2 -0.06 -0.14 -0.34 -0.04 2.40 1.82 2noiA1 GLN 72 HG3 -0.05 0.03 -0.12 -0.04 2.39 2.21 2noiA1 GLN 72 HE21 -0.04 0.05 -0.16 -0.04 6.97 6.78 2noiA1 GLN 72 HE22 -0.02 -0.01 -0.12 -0.04 7.69 7.50 2noiA1 LEU 73 H -0.20 0.57 0.24 -0.55 8.37 8.43 2noiA1 LEU 73 HA -0.13 0.10 0.81 -0.75 4.35 4.37 2noiA1 LEU 73 HB2 -0.17 0.07 0.03 -0.04 1.64 1.53 2noiA1 LEU 73 HB3 -0.12 -0.06 0.21 -0.04 1.64 1.63 2noiA1 LEU 73 HG -0.33 0.01 -0.09 -0.04 1.64 1.19 2noiA1 LEU 73 HD13 -0.23 -0.01 -0.13 -0.04 0.93 0.53 2noiA1 LEU 73 HD23 -0.09 0.00 -0.17 -0.04 0.89 0.59 2noiA1 HIS 74 H 0.03 0.69 0.37 -0.55 8.41 8.96 2noiA1 HIS 74 HA 0.18 0.16 0.85 -0.75 4.63 5.07 2noiA1 HIS 74 HB2 -0.16 0.09 0.17 -0.04 3.26 3.32 2noiA1 HIS 74 HB3 0.01 0.01 -0.04 -0.04 3.20 3.14 2noiA1 HIS 74 HD2 -0.13 0.01 -0.11 -0.04 6.97 6.70 2noiA1 HIS 74 HE1 -0.03 0.01 -0.11 -0.04 7.75 7.57 2noiA1 CYS 75 H 0.48 0.71 0.46 -0.55 8.50 9.60 2noiA1 CYS 75 HA 0.56 0.27 1.12 -0.75 4.58 5.78 2noiA1 CYS 75 HB2 0.39 -0.02 0.03 -0.04 2.97 3.33 2noiA1 CYS 75 HB3 0.46 -0.01 0.02 -0.04 2.97 3.39 2noiA1 THR 76 H 0.25 0.44 0.32 -0.55 8.28 8.75 2noiA1 THR 76 HA -0.38 0.22 0.80 -0.75 4.39 4.27 2noiA1 THR 76 HB -2.53 -0.03 -0.28 -0.04 4.32 1.44 2noiA1 THR 76 HG23 -0.93 0.03 -0.09 -0.04 1.22 0.19 2noiA1 VAL 77 H -0.59 0.30 0.20 -0.55 8.24 7.61 2noiA1 VAL 77 HA -0.89 0.29 1.16 -0.75 4.13 3.94 2noiA1 VAL 77 HB -2.73 -0.06 -0.11 -0.04 2.12 -0.82 2noiA1 VAL 77 HG13 -0.52 -0.01 -0.03 -0.04 0.97 0.37 2noiA1 VAL 77 HG23 -1.02 0.01 -0.19 -0.04 0.95 -0.29 2noiA1 TYR 78 H -0.24 0.70 0.24 -0.55 8.29 8.44 2noiA1 TYR 78 HA -0.25 0.13 0.83 -0.75 4.56 4.52 2noiA1 TYR 78 HB2 -0.25 -0.08 0.15 -0.04 3.06 2.85 2noiA1 TYR 78 HB3 -0.18 0.05 -0.01 -0.04 2.98 2.80 2noiA1 TYR 78 HD2 -0.21 0.16 -0.17 -0.04 7.15 6.88 2noiA1 TYR 78 HE2 -0.08 0.05 -0.22 -0.04 6.85 6.57 2noiA1 ARG 79 H -0.14 0.15 -0.05 -0.55 8.46 7.87 2noiA1 ARG 79 HA -0.11 0.19 0.55 -0.75 4.34 4.22 2noiA1 ARG 79 HB2 -0.09 0.05 0.01 -0.04 1.90 1.84 2noiA1 ARG 79 HB3 -0.08 0.04 0.07 -0.04 1.80 1.79 2noiA1 ARG 79 HG2 -0.20 -0.03 -0.20 -0.04 1.67 1.21 2noiA1 ARG 79 HG3 -0.19 0.05 -0.14 -0.04 1.67 1.34 2noiA1 ARG 79 HD2 -0.09 0.09 -0.06 -0.04 3.22 3.12 2noiA1 ARG 79 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 2noiA1 SER 83 HA -0.04 -0.04 -0.38 -0.75 4.49 3.28 2noiA1 SER 83 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.97 2noiA1 SER 83 HB3 -0.02 -0.20 0.22 -0.04 3.93 3.89 2noiA1 GLN 84 H -0.04 0.02 0.01 -0.55 8.47 7.91 2noiA1 GLN 84 HA -0.04 -0.08 0.37 -0.75 4.36 3.86 2noiA1 GLN 84 HB2 -0.03 -0.04 -0.09 -0.04 2.15 1.95 2noiA1 GLN 84 HB3 -0.04 0.20 0.57 -0.04 2.02 2.71 2noiA1 GLN 84 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 2noiA1 GLN 84 HG3 -0.04 0.13 -0.14 -0.04 2.39 2.30 2noiA1 GLN 84 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.86 2noiA1 GLN 84 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 2noiA1 ALA 85 H -0.07 0.03 0.12 -0.55 8.40 7.94 2noiA1 ALA 85 HA -0.12 0.02 0.35 -0.75 4.34 3.84 2noiA1 ALA 85 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 2noiA1 SER 86 H -0.16 0.24 0.24 -0.55 8.46 8.23 2noiA1 SER 86 HA -0.08 0.03 0.55 -0.75 4.49 4.24 2noiA1 SER 86 HB2 -0.06 0.10 0.00 -0.04 3.95 3.95 2noiA1 SER 86 HB3 -0.09 0.01 -0.09 -0.04 3.93 3.73 2noiA1 ARG 87 H -0.05 0.08 0.17 -0.55 8.46 8.10 2noiA1 ARG 87 HA -0.10 0.40 0.50 -0.75 4.34 4.39 2noiA1 ARG 87 HB2 0.01 0.21 0.10 -0.04 1.90 2.17 2noiA1 ARG 87 HB3 0.00 -0.13 0.06 -0.04 1.80 1.69 2noiA1 ARG 87 HG2 0.05 0.10 -0.21 -0.04 1.67 1.57 2noiA1 ARG 87 HG3 0.07 0.02 -0.57 -0.04 1.67 1.16 2noiA1 ARG 87 HD2 0.05 -0.12 -0.03 -0.04 3.22 3.08 2noiA1 ARG 87 HD3 0.09 -0.13 0.02 -0.04 3.22 3.15 2noiA1 PRO 88 HA -0.06 -0.01 0.46 -0.51 4.44 4.32 2noiA1 PRO 88 HB2 0.22 -0.01 -0.02 -0.04 2.28 2.42 2noiA1 PRO 88 HB3 0.30 -0.05 -0.02 -0.04 2.02 2.21 2noiA1 PRO 88 HG2 0.22 0.08 -0.18 -0.04 2.03 2.12 2noiA1 PRO 88 HG3 -0.18 -0.12 0.07 -0.04 2.03 1.76 2noiA1 PRO 88 HD2 0.07 0.02 0.09 -0.04 3.68 3.82 2noiA1 PRO 88 HD3 -0.11 0.54 0.40 -0.04 3.65 4.45 2noiA1 THR 89 H 0.04 0.05 0.18 -0.55 8.28 8.00 2noiA1 THR 89 HA 0.04 0.23 0.52 -0.75 4.39 4.42 2noiA1 THR 89 HB 0.03 0.04 0.17 -0.04 4.32 4.52 2noiA1 THR 89 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 2noiA1 PRO 90 HA 0.07 0.13 0.42 -0.51 4.44 4.55 2noiA1 PRO 90 HB2 0.04 -0.00 0.06 -0.04 2.28 2.34 2noiA1 PRO 90 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 2noiA1 PRO 90 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 2noiA1 PRO 90 HG3 0.04 0.11 0.08 -0.04 2.03 2.22 2noiA1 PRO 90 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2noiA1 PRO 90 HD3 0.04 0.22 0.24 -0.04 3.65 4.12 2noiA1 ASP 91 H 0.06 0.14 -0.16 -0.55 8.40 7.89 2noiA1 ASP 91 HA 0.06 0.11 0.42 -0.75 4.63 4.46 2noiA1 ASP 91 HB2 0.06 -0.02 0.04 -0.04 2.71 2.75 2noiA1 ASP 91 HB3 0.06 0.06 -0.00 -0.04 2.70 2.77 2noiA1 GLU 92 H 0.12 0.07 -0.29 -0.55 8.60 7.95 2noiA1 GLU 92 HA 0.22 0.08 0.40 -0.75 4.29 4.23 2noiA1 GLU 92 HB2 0.28 0.10 0.08 -0.04 2.09 2.50 2noiA1 GLU 92 HB3 0.50 0.06 -0.02 -0.04 1.99 2.49 2noiA1 GLU 92 HG2 0.13 0.05 -0.00 -0.04 2.34 2.48 2noiA1 GLU 92 HG3 0.09 -0.12 0.05 -0.04 2.34 2.33 2noiA1 LEU 93 H 0.18 0.58 -0.17 -0.55 8.37 8.41 2noiA1 LEU 93 HA 0.09 0.02 0.27 -0.75 4.35 3.98 2noiA1 LEU 93 HB2 0.10 0.08 0.05 -0.04 1.64 1.83 2noiA1 LEU 93 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.57 2noiA1 LEU 93 HG 0.18 0.11 -0.21 -0.04 1.64 1.68 2noiA1 LEU 93 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.84 2noiA1 LEU 93 HD23 0.22 -0.01 -0.13 -0.04 0.89 0.93 2noiA1 GLU 94 H 0.08 0.37 -0.57 -0.55 8.60 7.93 2noiA1 GLU 94 HA 0.04 -0.00 0.40 -0.75 4.29 3.97 2noiA1 GLU 94 HB2 0.06 0.32 0.23 -0.04 2.09 2.66 2noiA1 GLU 94 HB3 0.05 -0.05 -0.03 -0.04 1.99 1.91 2noiA1 GLU 94 HG2 0.04 0.08 0.04 -0.04 2.34 2.46 2noiA1 GLU 94 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 2noiA1 ALA 95 H 0.06 0.41 -0.15 -0.55 8.40 8.18 2noiA1 ALA 95 HA 0.04 -0.02 0.35 -0.75 4.34 3.95 2noiA1 ALA 95 HB3 0.06 0.05 0.08 -0.04 1.41 1.55 2noiA1 VAL 96 H -0.10 0.34 -0.49 -0.55 8.24 7.44 2noiA1 VAL 96 HA -0.14 0.02 0.42 -0.75 4.13 3.68 2noiA1 VAL 96 HB -0.09 0.19 0.10 -0.04 2.12 2.28 2noiA1 VAL 96 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 2noiA1 VAL 96 HG23 -0.84 0.02 -0.08 -0.04 0.95 0.01 2noiA1 ARG 97 H 0.03 0.51 -0.02 -0.55 8.46 8.43 2noiA1 ARG 97 HA 0.10 0.01 0.34 -0.75 4.34 4.03 2noiA1 ARG 97 HB2 0.04 0.17 0.25 -0.04 1.90 2.32 2noiA1 ARG 97 HB3 0.04 -0.09 -0.04 -0.04 1.80 1.67 2noiA1 ARG 97 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 2noiA1 ARG 97 HG3 0.02 0.07 0.01 -0.04 1.67 1.73 2noiA1 ARG 97 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 2noiA1 ARG 97 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2noiA1 LYS 98 H 0.05 0.67 -0.09 -0.55 8.42 8.50 2noiA1 LYS 98 HA 0.06 -0.03 0.46 -0.75 4.32 4.05 2noiA1 TYR 99 H 0.11 0.45 -0.28 -0.55 8.29 8.01 2noiA1 TYR 99 HA -0.12 0.10 0.48 -0.75 4.56 4.27 2noiA1 TYR 99 HB2 -0.15 0.05 0.18 -0.04 3.06 3.10 2noiA1 TYR 99 HB3 -0.33 0.13 0.18 -0.04 2.98 2.91 2noiA1 TYR 99 HD2 -0.61 0.10 -0.01 -0.04 7.15 6.59 2noiA1 TYR 99 HE2 -0.22 -0.05 -0.08 -0.04 6.85 6.45 2noiA1 PHE 100 H 0.12 0.48 -0.20 -0.55 8.34 8.18 2noiA1 PHE 100 HA -0.24 0.12 0.66 -0.75 4.62 4.41 2noiA1 PHE 100 HB2 -0.06 0.04 0.02 -0.04 3.15 3.11 2noiA1 PHE 100 HB3 -0.09 -0.00 0.04 -0.04 3.06 2.96 2noiA1 PHE 100 HD2 -0.14 0.12 -0.09 -0.04 7.28 7.12 2noiA1 PHE 100 HE2 -0.25 -0.04 -0.11 -0.04 7.38 6.93 2noiA1 PHE 100 HZ -0.47 -0.05 -0.12 -0.04 7.32 6.65 2noiA1 GLN 101 H 0.06 0.27 -0.55 -0.55 8.47 7.70 2noiA1 GLN 101 HA 0.10 -0.06 0.38 -0.75 4.36 4.03 2noiA1 GLN 101 HB2 0.37 0.13 0.05 -0.04 2.15 2.66 2noiA1 GLN 101 HB3 0.25 -0.15 0.18 -0.04 2.02 2.26 2noiA1 GLN 101 HG2 0.07 0.15 0.06 -0.04 2.40 2.63 2noiA1 GLN 101 HG3 -0.01 0.10 -0.25 -0.04 2.39 2.19 2noiA1 GLN 101 HE21 0.10 -0.04 -0.23 -0.04 6.97 6.76 2noiA1 GLN 101 HE22 -0.13 0.16 -0.66 -0.04 7.69 7.03 2noiA1 LEU 102 H 0.10 0.44 -0.16 -0.55 8.37 8.21 2noiA1 LEU 102 HA 0.07 0.20 0.32 -0.75 4.35 4.19 2noiA1 LEU 102 HB2 0.04 -0.08 0.02 -0.04 1.64 1.59 2noiA1 LEU 102 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 2noiA1 LEU 102 HG 0.10 0.02 -0.03 -0.04 1.64 1.69 2noiA1 LEU 102 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.77 2noiA1 LEU 102 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.77 2noiA1 ASP 103 H 0.05 0.02 -0.53 -0.55 8.40 7.40 2noiA1 ASP 103 HA -0.01 0.06 0.45 -0.75 4.63 4.37 2noiA1 ASP 103 HB2 0.02 -0.00 -0.00 -0.04 2.71 2.68 2noiA1 ASP 103 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 2noiA1 VAL 104 H 0.04 0.49 -0.14 -0.55 8.24 8.07 2noiA1 VAL 104 HA -0.17 -0.03 0.54 -0.75 4.13 3.72 2noiA1 VAL 104 HB 0.06 0.20 0.18 -0.04 2.12 2.52 2noiA1 VAL 104 HG13 -0.77 -0.03 -0.11 -0.04 0.97 0.02 2noiA1 VAL 104 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.91 2noiA1 THR 105 H -0.19 0.11 0.18 -0.55 8.28 7.83 2noiA1 THR 105 HA -0.08 0.20 0.63 -0.75 4.39 4.38 2noiA1 THR 105 HB -0.17 -0.09 0.19 -0.04 4.32 4.21 2noiA1 THR 105 HG23 -0.11 -0.06 -0.02 -0.04 1.22 0.99 2noiA1 LEU 106 H -0.06 0.29 0.22 -0.55 8.37 8.27 2noiA1 LEU 106 HA -0.03 0.10 0.42 -0.75 4.35 4.10 2noiA1 LEU 106 HB2 -0.08 -0.02 0.22 -0.04 1.64 1.72 2noiA1 LEU 106 HB3 -0.22 0.01 -0.01 -0.04 1.64 1.37 2noiA1 LEU 106 HG 0.14 0.16 0.01 -0.04 1.64 1.91 2noiA1 LEU 106 HD13 0.04 -0.02 -0.31 -0.04 0.93 0.60 2noiA1 LEU 106 HD23 0.46 -0.01 -0.05 -0.04 0.89 1.25 2noiA1 ALA 107 H -0.12 0.12 -0.05 -0.55 8.40 7.80 2noiA1 ALA 107 HA -0.12 0.11 0.36 -0.75 4.34 3.94 2noiA1 ALA 107 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 2noiA1 GLN 108 H -0.15 0.09 -0.42 -0.55 8.47 7.44 2noiA1 GLN 108 HA -0.14 0.06 0.43 -0.75 4.36 3.96 2noiA1 GLN 108 HB2 -0.24 0.17 0.11 -0.04 2.15 2.15 2noiA1 GLN 108 HB3 -0.23 0.01 0.01 -0.04 2.02 1.78 2noiA1 GLN 108 HG2 -0.14 -0.09 0.01 -0.04 2.40 2.13 2noiA1 GLN 108 HG3 -0.16 0.04 0.04 -0.04 2.39 2.26 2noiA1 GLN 108 HE21 -0.14 0.01 -0.02 -0.04 6.97 6.78 2noiA1 GLN 108 HE22 -0.12 -0.01 -0.02 -0.04 7.69 7.49 2noiA1 LEU 109 H -0.33 0.38 -0.07 -0.55 8.37 7.80 2noiA1 LEU 109 HA -0.82 0.03 0.45 -0.75 4.35 3.25 2noiA1 LEU 109 HB2 -0.56 0.07 0.15 -0.04 1.64 1.26 2noiA1 LEU 109 HB3 -2.20 -0.01 -0.03 -0.04 1.64 -0.64 2noiA1 LEU 109 HG -0.67 0.07 0.02 -0.04 1.64 1.02 2noiA1 LEU 109 HD13 -0.58 0.00 -0.06 -0.04 0.93 0.25 2noiA1 LEU 109 HD23 -1.04 -0.01 -0.02 -0.04 0.89 -0.22 2noiA1 TYR 110 H 0.02 0.76 -0.05 -0.55 8.29 8.47 2noiA1 TYR 110 HA 0.10 0.03 0.37 -0.75 4.56 4.30 2noiA1 TYR 110 HB2 0.00 0.07 0.10 -0.04 3.06 3.19 2noiA1 TYR 110 HB3 0.14 -0.01 -0.07 -0.04 2.98 3.00 2noiA1 TYR 110 HD2 0.09 0.01 -0.02 -0.04 7.15 7.18 2noiA1 TYR 110 HE2 0.20 0.18 -0.05 -0.04 6.85 7.14 2noiA1 HIS 111 H 0.07 0.43 -0.31 -0.55 8.41 8.05 2noiA1 HIS 111 HA 0.03 0.01 0.38 -0.75 4.63 4.30 2noiA1 HIS 111 HB2 -0.03 0.04 0.14 -0.04 3.26 3.36 2noiA1 HIS 111 HB3 -0.08 0.12 0.21 -0.04 3.20 3.40 2noiA1 HIS 111 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2noiA1 HIS 111 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 2noiA1 HIS 112 H -0.03 0.53 -0.06 -0.55 8.41 8.31 2noiA1 HIS 112 HA 0.01 -0.01 0.37 -0.75 4.63 4.24 2noiA1 HIS 112 HB2 -0.17 -0.04 0.13 -0.04 3.26 3.14 2noiA1 HIS 112 HB3 -0.52 0.09 0.20 -0.04 3.20 2.93 2noiA1 HIS 112 HD2 0.02 0.03 -0.06 -0.04 6.97 6.92 2noiA1 HIS 112 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.68 2noiA1 TRP 113 H -0.47 0.66 -0.06 -0.55 7.97 7.56 2noiA1 TRP 113 HA -0.36 0.08 0.44 -0.75 4.62 4.02 2noiA1 TRP 113 HB2 -1.31 0.05 0.05 -0.04 3.23 1.97 2noiA1 TRP 113 HB3 -1.48 -0.08 -0.01 -0.04 3.23 1.62 2noiA1 TRP 113 HD1 -0.04 0.12 0.01 -0.04 7.22 7.28 2noiA1 TRP 113 HE1 0.01 -0.08 -0.16 -0.04 10.20 9.92 2noiA1 TRP 113 HE3 -0.96 0.02 -0.11 -0.04 7.59 6.49 2noiA1 TRP 113 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 2noiA1 TRP 113 HZ3 -0.19 0.07 -0.14 -0.04 7.13 6.83 2noiA1 TRP 113 HH2 0.21 0.00 -0.18 -0.04 7.19 7.18 2noiA1 GLY 114 H 0.01 0.70 -0.18 -0.55 8.43 8.40 2noiA1 GLY 114 HA2 0.28 -0.02 0.40 -0.51 4.01 4.15 2noiA1 GLY 114 HA3 0.13 0.06 0.29 -0.51 4.01 3.98 2noiA1 SER 115 H -0.14 0.55 -0.28 -0.55 8.46 8.04 2noiA1 SER 115 HA -0.09 -0.03 0.40 -0.75 4.49 4.02 2noiA1 SER 115 HB2 -0.29 -0.09 0.07 -0.04 3.95 3.60 2noiA1 SER 115 HB3 -0.18 0.20 0.20 -0.04 3.93 4.11 2noiA1 VAL 116 H -0.08 0.36 -0.25 -0.55 8.24 7.72 2noiA1 VAL 116 HA -0.00 0.12 0.90 -0.75 4.13 4.40 2noiA1 VAL 116 HB -0.00 -0.01 0.19 -0.04 2.12 2.26 2noiA1 VAL 116 HG13 -0.15 -0.01 -0.03 -0.04 0.97 0.75 2noiA1 VAL 116 HG23 -0.00 0.05 0.04 -0.04 0.95 1.00 2noiA1 ASP 117 H 0.11 0.36 -0.32 -0.55 8.40 8.00 2noiA1 ASP 117 HA 0.20 0.10 0.86 -0.75 4.63 5.03 2noiA1 ASP 117 HB2 0.40 0.12 -0.15 -0.04 2.71 3.04 2noiA1 ASP 117 HB3 0.43 0.12 0.15 -0.04 2.70 3.36 2noiA1 SER 118 H 0.14 0.21 0.07 -0.55 8.46 8.34 2noiA1 SER 118 HA 0.10 0.14 0.39 -0.75 4.49 4.37 2noiA1 SER 118 HB2 0.08 0.06 0.12 -0.04 3.95 4.17 2noiA1 SER 118 HB3 0.10 -0.02 0.12 -0.04 3.93 4.10 2noiA1 HIS 119 H 0.24 0.11 -0.17 -0.55 8.41 8.05 2noiA1 HIS 119 HA 0.03 0.05 0.43 -0.75 4.63 4.38 2noiA1 HIS 119 HB2 -0.13 0.08 0.11 -0.04 3.26 3.29 2noiA1 HIS 119 HB3 0.02 -0.03 0.06 -0.04 3.20 3.21 2noiA1 HIS 119 HD2 0.18 -0.01 -0.15 -0.04 6.97 6.94 2noiA1 HIS 119 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 2noiA1 PHE 120 H 0.40 0.12 -0.20 -0.55 8.34 8.11 2noiA1 PHE 120 HA -0.12 0.01 0.30 -0.75 4.62 4.06 2noiA1 PHE 120 HB2 0.22 -0.05 0.02 -0.04 3.15 3.31 2noiA1 PHE 120 HB3 0.11 0.23 -0.04 -0.04 3.06 3.32 2noiA1 PHE 120 HD2 -0.25 0.02 -0.26 -0.04 7.28 6.74 2noiA1 PHE 120 HE2 -0.51 0.05 -0.00 -0.04 7.38 6.88 2noiA1 PHE 120 HZ -0.48 0.02 -0.03 -0.04 7.32 6.78 2noiA1 GLN 121 H 0.22 0.53 -0.28 -0.55 8.47 8.38 2noiA1 GLN 121 HA 0.17 -0.04 0.33 -0.75 4.36 4.07 2noiA1 GLN 121 HB2 0.11 0.19 0.18 -0.04 2.15 2.59 2noiA1 GLN 121 HB3 0.07 0.30 0.27 -0.04 2.02 2.62 2noiA1 GLN 121 HG2 0.05 -0.05 -0.00 -0.04 2.40 2.35 2noiA1 GLN 121 HG3 0.05 -0.05 -0.22 -0.04 2.39 2.13 2noiA1 GLN 121 HE21 -0.02 -0.04 -0.11 -0.04 6.97 6.76 2noiA1 GLN 121 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 2noiA1 GLU 122 H -0.00 0.38 -0.00 -0.55 8.60 8.43 2noiA1 GLU 122 HA -0.00 -0.00 0.44 -0.75 4.29 3.98 2noiA1 GLU 122 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 2noiA1 GLU 122 HB3 0.02 -0.02 0.13 -0.04 1.99 2.07 2noiA1 GLU 122 HG2 -0.04 0.18 0.25 -0.04 2.34 2.69 2noiA1 GLU 122 HG3 -0.07 -0.01 0.10 -0.04 2.34 2.32 2noiA1 VAL 123 H -0.24 0.44 -0.01 -0.55 8.24 7.87 2noiA1 VAL 123 HA -0.05 -0.02 0.34 -0.75 4.13 3.64 2noiA1 VAL 123 HB -0.52 0.13 0.09 -0.04 2.12 1.78 2noiA1 VAL 123 HG13 -0.29 -0.00 -0.21 -0.04 0.97 0.43 2noiA1 VAL 123 HG23 -0.18 -0.02 0.02 -0.04 0.95 0.73 2noiA1 ALA 124 H -0.35 0.76 -0.24 -0.55 8.40 8.02 2noiA1 ALA 124 HA -0.15 0.06 0.38 -0.75 4.34 3.86 2noiA1 ALA 124 HB3 -0.59 -0.01 0.00 -0.04 1.41 0.77 2noiA1 GLN 125 H 0.01 0.49 -0.17 -0.55 8.47 8.25 2noiA1 GLN 125 HA 0.07 -0.03 0.36 -0.75 4.36 4.01 2noiA1 LYS 126 H 0.07 0.28 -0.21 -0.55 8.42 8.01 2noiA1 LYS 126 HA -0.14 0.03 0.48 -0.75 4.32 3.94 2noiA1 PHE 127 H 0.18 0.43 -0.62 -0.55 8.34 7.77 2noiA1 PHE 127 HA 0.02 0.14 0.86 -0.75 4.62 4.89 2noiA1 PHE 127 HB2 -0.03 0.03 0.11 -0.04 3.15 3.22 2noiA1 PHE 127 HB3 0.02 -0.04 0.10 -0.04 3.06 3.10 2noiA1 PHE 127 HD2 -0.01 0.08 -0.14 -0.04 7.28 7.17 2noiA1 PHE 127 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.27 2noiA1 PHE 127 HZ 0.02 -0.06 0.02 -0.04 7.32 7.25 2noiA1 GLN 128 H 0.01 0.11 -0.08 -0.55 8.47 7.97 2noiA1 GLN 128 HA 0.04 0.09 0.58 -0.75 4.36 4.32 2noiA1 GLN 128 HB2 -0.09 -0.04 0.02 -0.04 2.15 2.01 2noiA1 GLN 128 HB3 -0.24 -0.02 0.16 -0.04 2.02 1.88 2noiA1 GLN 128 HG2 -0.04 0.01 0.00 -0.04 2.40 2.33 2noiA1 GLN 128 HG3 0.01 0.21 0.06 -0.04 2.39 2.63 2noiA1 GLN 128 HE21 -0.03 -0.12 0.03 -0.04 6.97 6.81 2noiA1 GLN 128 HE22 -0.00 0.17 0.11 -0.04 7.69 7.93 2noiA1 GLY 129 H -0.23 0.21 0.07 -0.55 8.43 7.93 2noiA1 GLY 129 HA2 -0.06 0.03 -0.30 -0.51 4.01 3.17 2noiA1 GLY 129 HA3 -0.05 0.08 0.22 -0.51 4.01 3.75 2noiA1 VAL 130 H 0.27 0.17 -0.30 -0.55 8.24 7.83 2noiA1 VAL 130 HA 0.04 0.09 0.72 -0.75 4.13 4.23 2noiA1 VAL 130 HB 0.21 -0.03 0.06 -0.04 2.12 2.32 2noiA1 VAL 130 HG13 0.01 0.03 -0.31 -0.04 0.97 0.66 2noiA1 VAL 130 HG23 0.14 0.03 -0.18 -0.04 0.95 0.90 2noiA1 ARG 131 H -0.02 0.18 0.08 -0.55 8.46 8.15 2noiA1 ARG 131 HA 0.12 0.14 0.78 -0.75 4.34 4.63 2noiA1 ARG 131 HB2 0.11 0.03 0.08 -0.04 1.90 2.07 2noiA1 ARG 131 HB3 0.21 0.01 -0.13 -0.04 1.80 1.85 2noiA1 ARG 131 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.55 2noiA1 ARG 131 HG3 -0.06 -0.05 -0.31 -0.04 1.67 1.20 2noiA1 ARG 131 HD2 0.09 -0.18 -0.05 -0.04 3.22 3.05 2noiA1 ARG 131 HD3 0.12 0.36 -0.02 -0.04 3.22 3.65 2noiA1 LEU 132 H -1.72 0.15 0.09 -0.55 8.37 6.34 2noiA1 LEU 132 HA -0.58 0.12 0.82 -0.75 4.35 3.95 2noiA1 LEU 132 HB2 -2.97 -0.08 0.07 -0.04 1.64 -1.38 2noiA1 LEU 132 HB3 -0.81 0.16 -0.12 -0.04 1.64 0.83 2noiA1 LEU 132 HG -0.88 0.00 -0.14 -0.04 1.64 0.59 2noiA1 LEU 132 HD13 -0.38 0.02 -0.05 -0.04 0.93 0.47 2noiA1 LEU 132 HD23 -0.79 0.01 -0.22 -0.04 0.89 -0.15 2noiA1 LEU 133 H -0.38 0.07 0.13 -0.55 8.37 7.65 2noiA1 LEU 133 HA -0.55 0.23 0.62 -0.75 4.35 3.89 2noiA1 LEU 133 HB2 -0.34 -0.07 0.11 -0.04 1.64 1.29 2noiA1 LEU 133 HB3 -0.51 -0.01 -0.15 -0.04 1.64 0.93 2noiA1 LEU 133 HG -1.34 0.00 -0.09 -0.04 1.64 0.18 2noiA1 LEU 133 HD13 -0.59 0.02 -0.14 -0.04 0.93 0.18 2noiA1 LEU 133 HD23 -0.20 -0.02 -0.08 -0.04 0.89 0.55 2noiA1 ARG 134 H -0.41 0.75 0.29 -0.55 8.46 8.54 2noiA1 ARG 134 HA -0.09 0.14 0.71 -0.75 4.34 4.35 2noiA1 ARG 134 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 2noiA1 ARG 134 HB3 -0.05 0.03 0.32 -0.04 1.80 2.06 2noiA1 ARG 134 HG2 0.03 -0.07 0.01 -0.04 1.67 1.59 2noiA1 ARG 134 HG3 0.02 -0.00 -0.14 -0.04 1.67 1.50 2noiA1 ARG 134 HD2 0.01 0.05 -0.04 -0.04 3.22 3.19 2noiA1 ARG 134 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 2noiA1 GLN 135 H -0.07 0.88 0.25 -0.55 8.47 8.99 2noiA1 GLN 135 HA 0.13 0.07 0.72 -0.75 4.36 4.53 2noiA1 GLN 135 HB2 0.01 0.05 -0.17 -0.04 2.15 2.00 2noiA1 GLN 135 HB3 0.07 -0.17 0.01 -0.04 2.02 1.89 2noiA1 GLN 135 HG2 0.01 -0.08 -0.21 -0.04 2.40 2.08 2noiA1 GLN 135 HG3 -0.08 0.28 -0.12 -0.04 2.39 2.44 2noiA1 GLN 135 HE21 0.19 0.42 -0.25 -0.04 6.97 7.30 2noiA1 GLN 135 HE22 -0.01 0.06 -0.10 -0.04 7.69 7.60 2noiA1 ASP 136 H 0.07 0.05 0.16 -0.55 8.40 8.14 2noiA1 ASP 136 HA 0.03 0.23 0.56 -0.75 4.63 4.70 2noiA1 ASP 136 HB2 0.04 0.07 0.16 -0.04 2.71 2.94 2noiA1 ASP 136 HB3 -0.01 -0.11 0.18 -0.04 2.70 2.72 2noiA1 PRO 137 HA -0.02 0.11 0.29 -0.51 4.44 4.31 2noiA1 PRO 137 HB2 0.00 -0.09 -0.01 -0.04 2.28 2.15 2noiA1 PRO 137 HB3 -0.05 0.09 -0.06 -0.04 2.02 1.96 2noiA1 PRO 137 HG2 -0.01 0.02 0.05 -0.04 2.03 2.04 2noiA1 PRO 137 HG3 -0.02 0.27 0.05 -0.04 2.03 2.28 2noiA1 PRO 137 HD2 0.02 -0.02 0.20 -0.04 3.68 3.84 2noiA1 PRO 137 HD3 0.01 0.30 0.33 -0.04 3.65 4.25 2noiA1 ILE 138 H 0.03 0.11 -0.20 -0.55 8.25 7.64 2noiA1 ILE 138 HA 0.15 0.11 0.37 -0.75 4.18 4.06 2noiA1 ILE 138 HB 0.11 -0.03 0.06 -0.04 1.89 1.98 2noiA1 ILE 138 HG12 0.12 -0.03 0.02 -0.04 1.49 1.56 2noiA1 ILE 138 HG13 0.17 -0.02 0.03 -0.04 1.21 1.34 2noiA1 ILE 138 HG23 0.41 0.03 -0.20 -0.04 0.93 1.14 2noiA1 ILE 138 HD13 0.29 0.01 -0.04 -0.04 0.88 1.10 2noiA1 GLU 139 H -0.21 0.08 -0.13 -0.55 8.60 7.78 2noiA1 GLU 139 HA -2.09 0.09 0.33 -0.75 4.29 1.86 2noiA1 GLU 139 HB2 -0.71 -0.01 0.10 -0.04 2.09 1.43 2noiA1 GLU 139 HB3 -0.24 0.03 0.12 -0.04 1.99 1.86 2noiA1 GLU 139 HG2 -0.12 0.05 -0.29 -0.04 2.34 1.93 2noiA1 GLU 139 HG3 -0.59 0.01 0.01 -0.04 2.34 1.73 2noiA1 CYS 140 H -0.07 0.52 -0.27 -0.55 8.50 8.14 2noiA1 CYS 140 HA 0.23 0.04 0.30 -0.75 4.58 4.40 2noiA1 CYS 140 HB2 0.05 0.03 -0.14 -0.04 2.97 2.87 2noiA1 CYS 140 HB3 0.02 0.07 -0.10 -0.04 2.97 2.92 2noiA1 LEU 141 H -0.02 0.48 -0.27 -0.55 8.37 8.01 2noiA1 LEU 141 HA -0.04 0.02 0.35 -0.75 4.35 3.92 2noiA1 LEU 141 HB2 -0.13 0.02 0.06 -0.04 1.64 1.55 2noiA1 LEU 141 HB3 -0.19 0.05 0.19 -0.04 1.64 1.65 2noiA1 LEU 141 HG -1.11 0.00 -0.33 -0.04 1.64 0.16 2noiA1 LEU 141 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.60 2noiA1 LEU 141 HD23 -0.20 -0.02 -0.10 -0.04 0.89 0.53 2noiA1 PHE 142 H 0.15 0.57 -0.05 -0.55 8.34 8.45 2noiA1 PHE 142 HA 0.12 0.07 0.52 -0.75 4.62 4.58 2noiA1 PHE 142 HB2 0.43 0.07 0.03 -0.04 3.15 3.63 2noiA1 PHE 142 HB3 0.21 -0.03 -0.01 -0.04 3.06 3.19 2noiA1 PHE 142 HD2 0.15 0.08 -0.01 -0.04 7.28 7.47 2noiA1 PHE 142 HE2 0.10 0.03 -0.01 -0.04 7.38 7.45 2noiA1 PHE 142 HZ 0.09 -0.03 -0.21 -0.04 7.32 7.13 2noiA1 SER 143 H 0.16 0.67 -0.14 -0.55 8.46 8.61 2noiA1 SER 143 HA 0.07 0.03 0.41 -0.75 4.49 4.25 2noiA1 SER 143 HB2 0.09 0.04 0.08 -0.04 3.95 4.13 2noiA1 SER 143 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.80 2noiA1 PHE 144 H 0.25 0.56 -0.21 -0.55 8.34 8.39 2noiA1 PHE 144 HA 0.08 0.06 0.46 -0.75 4.62 4.47 2noiA1 PHE 144 HB2 0.04 0.25 0.10 -0.04 3.15 3.50 2noiA1 PHE 144 HB3 0.05 -0.14 0.07 -0.04 3.06 3.00 2noiA1 PHE 144 HD2 0.11 0.06 0.03 -0.04 7.28 7.44 2noiA1 PHE 144 HE2 0.13 0.04 -0.02 -0.04 7.38 7.50 2noiA1 PHE 144 HZ -0.01 0.28 0.04 -0.04 7.32 7.59 2noiA1 ILE 145 H 0.10 0.28 -0.53 -0.55 8.25 7.56 2noiA1 ILE 145 HA 0.05 0.07 0.52 -0.75 4.18 4.06 2noiA1 ILE 145 HB 0.12 0.09 0.08 -0.04 1.89 2.14 2noiA1 ILE 145 HG12 -0.04 -0.02 -0.18 -0.04 1.49 1.22 2noiA1 ILE 145 HG13 -0.05 0.18 -0.06 -0.04 1.21 1.24 2noiA1 ILE 145 HG23 0.18 -0.03 -0.16 -0.04 0.93 0.88 2noiA1 ILE 145 HD13 -0.12 -0.03 -0.21 -0.04 0.88 0.48 2noiA1 CYS 146 H 0.02 0.41 -0.40 -0.55 8.50 7.99 2noiA1 CYS 146 HA -0.02 0.05 0.54 -0.75 4.58 4.40 2noiA1 CYS 146 HB2 -0.13 0.24 0.11 -0.04 2.97 3.15 2noiA1 CYS 146 HB3 -0.11 -0.09 0.09 -0.04 2.97 2.83 2noiA1 SER 147 H -0.01 0.22 -0.59 -0.55 8.46 7.53 2noiA1 SER 147 HA -0.10 0.07 0.38 -0.75 4.49 4.08 2noiA1 SER 147 HB2 0.12 -0.06 0.02 -0.04 3.95 3.99 2noiA1 SER 147 HB3 -0.10 0.03 0.00 -0.04 3.93 3.81 2noiA1 SER 148 H 0.07 0.22 -0.42 -0.55 8.46 7.79 2noiA1 SER 148 HA 0.11 -0.10 0.37 -0.75 4.49 4.11 2noiA1 SER 148 HB2 0.14 -0.01 0.10 -0.04 3.95 4.14 2noiA1 SER 148 HB3 0.17 0.16 0.05 -0.04 3.93 4.27 2noiA1 CYS 149 H 0.10 0.03 0.18 -0.55 8.50 8.26 2noiA1 CYS 149 HA 0.07 -0.05 0.35 -0.75 4.58 4.21 2noiA1 CYS 149 HB2 0.15 -0.08 -0.01 -0.04 2.97 2.99 2noiA1 CYS 149 HB3 0.21 0.12 0.02 -0.04 2.97 3.28 2noiA1 ASN 150 H 0.05 0.26 -0.14 -0.55 8.53 8.16 2noiA1 ASN 150 HA 0.01 0.03 0.74 -0.75 4.76 4.79 2noiA1 ASN 150 HB2 -0.01 0.37 -0.48 -0.04 2.88 2.72 2noiA1 ASN 150 HB3 -0.03 -0.01 -0.18 -0.04 2.79 2.53 2noiA1 ASN 150 HD21 -0.06 -0.09 -0.05 -0.04 7.03 6.79 2noiA1 ASN 150 HD22 -0.08 0.14 -0.06 -0.04 7.74 7.70 2noiA1 ASN 151 H 0.00 0.09 0.18 -0.55 8.53 8.26 2noiA1 ASN 151 HA 0.03 0.27 0.90 -0.75 4.76 5.20 2noiA1 ASN 151 HB2 0.02 0.03 0.15 -0.04 2.88 3.03 2noiA1 ASN 151 HB3 0.01 0.07 0.05 -0.04 2.79 2.89 2noiA1 ASN 151 HD21 0.01 0.04 0.09 -0.04 7.03 7.12 2noiA1 ASN 151 HD22 0.01 0.07 0.16 -0.04 7.74 7.93 2noiA1 ILE 152 H 0.06 0.23 0.16 -0.55 8.25 8.15 2noiA1 ILE 152 HA 0.17 0.10 0.27 -0.75 4.18 3.97 2noiA1 ILE 152 HB 0.10 -0.03 0.12 -0.04 1.89 2.03 2noiA1 ILE 152 HG12 0.26 0.02 0.02 -0.04 1.49 1.75 2noiA1 ILE 152 HG13 0.10 -0.06 0.10 -0.04 1.21 1.32 2noiA1 ILE 152 HG23 0.22 0.04 -0.10 -0.04 0.93 1.05 2noiA1 ILE 152 HD13 0.08 0.06 -0.05 -0.04 0.88 0.92 2noiA1 ALA 153 H 0.05 0.05 -0.21 -0.55 8.40 7.75 2noiA1 ALA 153 HA 0.07 0.15 0.48 -0.75 4.34 4.29 2noiA1 ALA 153 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2noiA1 ARG 154 H 0.00 0.08 -0.06 -0.55 8.46 7.93 2noiA1 ARG 154 HA -0.02 0.08 0.49 -0.75 4.34 4.14 2noiA1 ARG 154 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.94 2noiA1 ARG 154 HB3 -0.03 0.04 0.14 -0.04 1.80 1.91 2noiA1 ARG 154 HG2 -0.05 0.07 -0.06 -0.04 1.67 1.59 2noiA1 ARG 154 HG3 -0.03 -0.01 0.09 -0.04 1.67 1.69 2noiA1 ARG 154 HD2 -0.02 0.04 0.04 -0.04 3.22 3.24 2noiA1 ARG 154 HD3 -0.01 -0.06 0.06 -0.04 3.22 3.17 2noiA1 ILE 155 H -0.07 0.57 -0.11 -0.55 8.25 8.08 2noiA1 ILE 155 HA -0.20 0.09 0.30 -0.75 4.18 3.61 2noiA1 ILE 155 HB -0.31 0.04 -0.02 -0.04 1.89 1.55 2noiA1 ILE 155 HG12 -0.20 0.19 -0.15 -0.04 1.49 1.29 2noiA1 ILE 155 HG13 -0.10 0.10 -0.21 -0.04 1.21 0.96 2noiA1 ILE 155 HG23 -1.17 -0.00 -0.25 -0.04 0.93 -0.53 2noiA1 ILE 155 HD13 -0.09 0.01 -0.24 -0.04 0.88 0.52 2noiA1 THR 156 H -0.03 0.45 -0.30 -0.55 8.28 7.85 2noiA1 THR 156 HA 0.03 0.02 0.38 -0.75 4.39 4.07 2noiA1 THR 156 HB 0.07 0.08 0.17 -0.04 4.32 4.60 2noiA1 THR 156 HG23 0.13 0.04 0.02 -0.04 1.22 1.37 2noiA1 GLY 157 H -0.02 0.37 -0.21 -0.55 8.43 8.02 2noiA1 GLY 157 HA2 -0.01 0.01 0.45 -0.51 4.01 3.95 2noiA1 GLY 157 HA3 -0.02 0.05 0.35 -0.51 4.01 3.88 2noiA1 MET 158 H -0.06 0.62 -0.02 -0.55 8.47 8.47 2noiA1 MET 158 HA -0.05 0.04 0.38 -0.75 4.52 4.15 2noiA1 MET 158 HB2 -0.10 0.10 0.14 -0.04 2.15 2.25 2noiA1 MET 158 HB3 -0.06 -0.09 -0.01 -0.04 2.03 1.83 2noiA1 MET 158 HG2 -0.06 -0.01 -0.07 -0.04 2.63 2.46 2noiA1 MET 158 HG3 -0.07 0.26 0.05 -0.04 2.56 2.76 2noiA1 MET 158 HE3 -0.08 -0.01 -0.05 -0.04 2.10 1.92 2noiA1 VAL 159 H -0.09 0.69 -0.09 -0.55 8.24 8.20 2noiA1 VAL 159 HA -0.00 -0.02 0.36 -0.75 4.13 3.72 2noiA1 VAL 159 HB 0.01 0.15 0.07 -0.04 2.12 2.31 2noiA1 VAL 159 HG13 0.20 -0.04 -0.13 -0.04 0.97 0.96 2noiA1 VAL 159 HG23 -0.15 0.03 0.01 -0.04 0.95 0.81 2noiA1 GLU 160 H -0.02 0.49 -0.31 -0.55 8.60 8.22 2noiA1 GLU 160 HA -0.02 -0.01 0.45 -0.75 4.29 3.96 2noiA1 GLU 160 HB2 0.00 0.27 0.23 -0.04 2.09 2.55 2noiA1 GLU 160 HB3 -0.03 0.04 0.20 -0.04 1.99 2.16 2noiA1 GLU 160 HG2 -0.05 -0.04 -0.04 -0.04 2.34 2.17 2noiA1 GLU 160 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.30 2noiA1 ARG 161 H -0.05 0.71 0.09 -0.55 8.46 8.65 2noiA1 ARG 161 HA -0.10 -0.02 0.43 -0.75 4.34 3.90 2noiA1 ARG 161 HB2 -0.05 0.17 0.23 -0.04 1.90 2.20 2noiA1 ARG 161 HB3 -0.06 -0.04 0.02 -0.04 1.80 1.68 2noiA1 ARG 161 HG2 -0.04 -0.03 0.08 -0.04 1.67 1.64 2noiA1 ARG 161 HG3 -0.06 -0.06 0.09 -0.04 1.67 1.60 2noiA1 ARG 161 HD2 -0.03 -0.07 0.04 -0.04 3.22 3.12 2noiA1 ARG 161 HD3 -0.04 0.03 0.06 -0.04 3.22 3.23 2noiA1 LEU 162 H -0.06 0.66 -0.19 -0.55 8.37 8.24 2noiA1 LEU 162 HA -0.01 -0.04 0.36 -0.75 4.35 3.91 2noiA1 LEU 162 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 2noiA1 LEU 162 HB3 -0.08 0.15 0.15 -0.04 1.64 1.82 2noiA1 LEU 162 HG -0.09 -0.07 -0.05 -0.04 1.64 1.39 2noiA1 LEU 162 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2noiA1 LEU 162 HD23 -0.40 0.00 -0.25 -0.04 0.89 0.20 2noiA1 CYS 163 H -0.13 0.57 -0.16 -0.55 8.50 8.23 2noiA1 CYS 163 HA -0.23 -0.03 0.48 -0.75 4.58 4.05 2noiA1 CYS 163 HB2 -0.08 0.11 0.11 -0.04 2.97 3.07 2noiA1 CYS 163 HB3 -0.05 0.04 -0.09 -0.04 2.97 2.84 2noiA1 GLN 164 H -0.23 0.52 -0.12 -0.55 8.47 8.09 2noiA1 GLN 164 HA -1.17 0.03 0.39 -0.75 4.36 2.87 2noiA1 GLN 164 HB2 -0.22 0.15 0.17 -0.04 2.15 2.21 2noiA1 GLN 164 HB3 -0.26 -0.00 0.04 -0.04 2.02 1.75 2noiA1 GLN 164 HG2 -0.17 -0.06 -0.01 -0.04 2.40 2.12 2noiA1 GLN 164 HG3 -0.42 0.01 0.04 -0.04 2.39 1.98 2noiA1 GLN 164 HE21 -0.05 -0.08 0.03 -0.04 6.97 6.84 2noiA1 GLN 164 HE22 0.09 0.12 0.04 -0.04 7.69 7.89 2noiA1 ALA 165 H -0.31 0.55 -0.09 -0.55 8.40 8.00 2noiA1 ALA 165 HA -0.41 0.03 0.45 -0.75 4.34 3.65 2noiA1 ALA 165 HB3 -0.75 -0.02 0.04 -0.04 1.41 0.64 2noiA1 PHE 166 H -0.20 0.40 -0.13 -0.55 8.34 7.86 2noiA1 PHE 166 HA -0.13 0.24 1.08 -0.75 4.62 5.06 2noiA1 PHE 166 HB2 -0.24 0.08 0.00 -0.04 3.15 2.95 2noiA1 PHE 166 HB3 -0.16 -0.18 0.05 -0.04 3.06 2.73 2noiA1 PHE 166 HD2 -0.19 0.07 -0.02 -0.04 7.28 7.10 2noiA1 PHE 166 HE2 -0.22 -0.03 -0.09 -0.04 7.38 7.00 2noiA1 PHE 166 HZ -0.29 -0.06 -0.04 -0.04 7.32 6.90 2noiA1 GLY 167 H -0.12 0.58 -0.03 -0.55 8.43 8.32 2noiA1 GLY 167 HA2 0.01 -0.05 0.66 -0.51 4.01 4.11 2noiA1 GLY 167 HA3 -0.00 0.30 0.30 -0.51 4.01 4.10 2noiA1 PRO 168 HA 0.06 0.04 0.45 -0.51 4.44 4.48 2noiA1 PRO 168 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 2noiA1 PRO 168 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2noiA1 PRO 168 HG2 0.05 -0.02 0.04 -0.04 2.03 2.06 2noiA1 PRO 168 HG3 0.04 0.01 0.05 -0.04 2.03 2.10 2noiA1 PRO 168 HD2 0.07 -0.05 0.02 -0.04 3.68 3.68 2noiA1 PRO 168 HD3 0.05 0.11 0.03 -0.04 3.65 3.80 2noiA1 ARG 169 H -0.01 0.08 0.18 -0.55 8.46 8.16 2noiA1 ARG 169 HA -0.69 0.17 0.51 -0.75 4.34 3.57 2noiA1 ARG 169 HB2 -0.07 0.02 0.11 -0.04 1.90 1.92 2noiA1 ARG 169 HB3 -0.09 -0.04 0.08 -0.04 1.80 1.71 2noiA1 ARG 169 HG2 -0.20 0.01 -0.23 -0.04 1.67 1.21 2noiA1 ARG 169 HG3 -0.32 0.03 -0.07 -0.04 1.67 1.27 2noiA1 ARG 169 HD2 -0.05 -0.03 -0.08 -0.04 3.22 3.01 2noiA1 ARG 169 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.07 2noiA1 LEU 170 H -0.21 0.80 0.28 -0.55 8.37 8.69 2noiA1 LEU 170 HA -0.05 0.14 0.82 -0.75 4.35 4.51 2noiA1 LEU 170 HB2 -0.01 -0.08 0.06 -0.04 1.64 1.57 2noiA1 LEU 170 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.53 2noiA1 LEU 170 HG -0.02 0.10 -0.26 -0.04 1.64 1.43 2noiA1 LEU 170 HD13 0.04 -0.04 -0.38 -0.04 0.93 0.50 2noiA1 LEU 170 HD23 0.00 0.03 -0.16 -0.04 0.89 0.72 2noiA1 ILE 171 H -0.02 0.20 0.25 -0.55 8.25 8.13 2noiA1 ILE 171 HA -0.05 0.19 0.68 -0.75 4.18 4.25 2noiA1 ILE 171 HB -0.06 -0.00 0.08 -0.04 1.89 1.86 2noiA1 ILE 171 HG12 -0.14 0.11 -0.09 -0.04 1.49 1.33 2noiA1 ILE 171 HG13 -0.12 -0.14 -0.02 -0.04 1.21 0.89 2noiA1 ILE 171 HG23 -0.05 0.03 -0.24 -0.04 0.93 0.63 2noiA1 ILE 171 HD13 -0.26 -0.00 -0.48 -0.04 0.88 0.10 2noiA1 GLN 172 H -0.03 0.22 0.15 -0.55 8.47 8.25 2noiA1 GLN 172 HA 0.02 0.33 1.13 -0.75 4.36 5.08 2noiA1 GLN 172 HB2 -0.03 -0.04 -0.09 -0.04 2.15 1.95 2noiA1 GLN 172 HB3 -0.03 -0.03 0.08 -0.04 2.02 1.99 2noiA1 GLN 172 HG2 -0.03 0.12 -0.35 -0.04 2.40 2.10 2noiA1 GLN 172 HG3 -0.03 -0.04 -0.36 -0.04 2.39 1.93 2noiA1 GLN 172 HE21 -0.04 -0.09 -0.07 -0.04 6.97 6.73 2noiA1 GLN 172 HE22 -0.04 0.47 -0.02 -0.04 7.69 8.06 2noiA1 LEU 173 H 0.01 0.64 0.21 -0.55 8.37 8.68 2noiA1 LEU 173 HA -0.15 0.11 0.81 -0.75 4.35 4.37 2noiA1 LEU 173 HB2 -0.27 0.02 0.02 -0.04 1.64 1.37 2noiA1 LEU 173 HB3 -1.15 -0.08 -0.17 -0.04 1.64 0.19 2noiA1 LEU 173 HG -0.56 0.13 -0.33 -0.04 1.64 0.84 2noiA1 LEU 173 HD13 -0.30 0.00 -0.21 -0.04 0.93 0.38 2noiA1 LEU 173 HD23 -1.28 -0.01 -0.16 -0.04 0.89 -0.60 2noiA1 ASP 174 H -0.04 0.08 0.12 -0.55 8.40 8.01 2noiA1 ASP 174 HA 0.01 0.06 0.32 -0.75 4.63 4.27 2noiA1 ASP 174 HB2 0.14 0.20 0.03 -0.04 2.71 3.04 2noiA1 ASP 174 HB3 0.07 -0.08 0.26 -0.04 2.70 2.91 2noiA1 ASP 175 H 0.04 0.12 0.16 -0.55 8.40 8.17 2noiA1 ASP 175 HA -0.01 0.21 0.73 -0.75 4.63 4.80 2noiA1 ASP 175 HB2 -0.01 0.02 0.18 -0.04 2.71 2.86 2noiA1 ASP 175 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 2noiA1 VAL 176 H 0.02 0.56 -0.36 -0.55 8.24 7.91 2noiA1 VAL 176 HA -0.08 0.18 0.93 -0.75 4.13 4.41 2noiA1 VAL 176 HB 0.10 0.05 0.14 -0.04 2.12 2.37 2noiA1 VAL 176 HG13 -0.61 -0.01 -0.24 -0.04 0.97 0.07 2noiA1 VAL 176 HG23 0.04 -0.03 -0.08 -0.04 0.95 0.84 2noiA1 THR 177 H -0.09 0.23 0.08 -0.55 8.28 7.96 2noiA1 THR 177 HA -0.04 0.16 0.87 -0.75 4.39 4.62 2noiA1 THR 177 HB 0.06 0.01 0.10 -0.04 4.32 4.45 2noiA1 THR 177 HG23 -0.15 0.02 -0.16 -0.04 1.22 0.89 2noiA1 TYR 178 H 0.15 0.58 0.27 -0.55 8.29 8.74 2noiA1 TYR 178 HA 0.01 0.11 0.62 -0.75 4.56 4.54 2noiA1 TYR 178 HB2 -0.10 -0.08 0.14 -0.04 3.06 2.98 2noiA1 TYR 178 HB3 -0.06 0.02 -0.06 -0.04 2.98 2.84 2noiA1 TYR 178 HD2 -0.08 0.08 -0.04 -0.04 7.15 7.06 2noiA1 TYR 178 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.71 2noiA1 HIS 179 H 0.15 0.19 0.16 -0.55 8.41 8.36 2noiA1 HIS 179 HA 0.02 0.29 0.99 -0.75 4.63 5.17 2noiA1 HIS 179 HB2 -0.04 -0.15 -0.15 -0.04 3.26 2.88 2noiA1 HIS 179 HB3 -0.03 0.19 -0.21 -0.04 3.20 3.11 2noiA1 HIS 179 HD2 -0.07 0.10 -0.23 -0.04 6.97 6.72 2noiA1 HIS 179 HE1 -0.05 -0.07 -0.03 -0.04 7.75 7.55 2noiA1 GLY 180 H 0.08 0.65 0.13 -0.55 8.43 8.74 2noiA1 GLY 180 HA2 0.10 -0.02 0.54 -0.51 4.01 4.12 2noiA1 GLY 180 HA3 0.09 0.01 0.29 -0.51 4.01 3.89 2noiA1 PHE 181 H 0.24 -0.02 0.12 -0.55 8.34 8.13 2noiA1 PHE 181 HA 0.05 0.17 0.46 -0.75 4.62 4.55 2noiA1 PHE 181 HB2 0.06 -0.05 0.12 -0.04 3.15 3.24 2noiA1 PHE 181 HB3 0.07 -0.08 0.03 -0.04 3.06 3.04 2noiA1 PHE 181 HD2 0.07 0.09 -0.11 -0.04 7.28 7.28 2noiA1 PHE 181 HE2 0.08 0.00 -0.10 -0.04 7.38 7.32 2noiA1 PHE 181 HZ 0.17 -0.03 -0.09 -0.04 7.32 7.32 2noiA1 PRO 182 HA -0.05 0.12 0.35 -0.51 4.44 4.35 2noiA1 PRO 182 HB2 -0.35 -0.05 -0.08 -0.04 2.28 1.76 2noiA1 PRO 182 HB3 -0.14 0.07 -0.06 -0.04 2.02 1.84 2noiA1 PRO 182 HG2 -0.39 0.06 -0.16 -0.04 2.03 1.50 2noiA1 PRO 182 HG3 -0.18 0.08 -0.23 -0.04 2.03 1.66 2noiA1 PRO 182 HD2 -2.10 0.03 0.08 -0.04 3.68 1.64 2noiA1 PRO 182 HD3 -0.63 0.18 0.18 -0.04 3.65 3.34 2noiA1 SER 183 H 0.01 0.15 0.19 -0.55 8.46 8.26 2noiA1 SER 183 HA 0.10 0.16 0.61 -0.75 4.49 4.60 2noiA1 SER 183 HB2 0.05 -0.09 0.19 -0.04 3.95 4.06 2noiA1 SER 183 HB3 0.05 0.16 0.15 -0.04 3.93 4.25 2noiA1 LEU 184 H 0.07 0.14 0.16 -0.55 8.37 8.20 2noiA1 LEU 184 HA -0.01 0.16 0.40 -0.75 4.35 4.14 2noiA1 LEU 184 HB2 0.08 -0.08 0.18 -0.04 1.64 1.78 2noiA1 LEU 184 HB3 0.08 0.09 -0.01 -0.04 1.64 1.76 2noiA1 LEU 184 HG 0.19 -0.02 0.05 -0.04 1.64 1.83 2noiA1 LEU 184 HD13 0.16 -0.01 -0.04 -0.04 0.93 1.00 2noiA1 LEU 184 HD23 0.29 0.06 0.03 -0.04 0.89 1.23 2noiA1 GLN 185 H 0.02 0.04 -0.10 -0.55 8.47 7.89 2noiA1 GLN 185 HA 0.00 0.10 0.32 -0.75 4.36 4.03 2noiA1 GLN 185 HB2 0.02 -0.07 0.08 -0.04 2.15 2.14 2noiA1 GLN 185 HB3 0.01 0.09 -0.05 -0.04 2.02 2.04 2noiA1 GLN 185 HG2 0.02 0.06 0.03 -0.04 2.40 2.47 2noiA1 GLN 185 HG3 0.02 0.06 0.03 -0.04 2.39 2.45 2noiA1 GLN 185 HE21 0.05 -0.06 0.04 -0.04 6.97 6.96 2noiA1 GLN 185 HE22 0.03 0.09 0.01 -0.04 7.69 7.78 2noiA1 ALA 186 H -0.02 -0.01 -0.28 -0.55 8.40 7.54 2noiA1 ALA 186 HA -0.01 0.07 0.38 -0.75 4.34 4.03 2noiA1 ALA 186 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2noiA1 LEU 187 H -0.20 0.48 -0.15 -0.55 8.37 7.95 2noiA1 LEU 187 HA -0.54 0.04 0.32 -0.75 4.35 3.42 2noiA1 LEU 187 HB2 -0.38 0.00 0.04 -0.04 1.64 1.26 2noiA1 LEU 187 HB3 -0.49 0.00 -0.03 -0.04 1.64 1.08 2noiA1 LEU 187 HG -0.37 0.07 -0.13 -0.04 1.64 1.18 2noiA1 LEU 187 HD13 -0.99 -0.02 -0.13 -0.04 0.93 -0.25 2noiA1 LEU 187 HD23 -0.53 -0.00 -0.10 -0.04 0.89 0.21 2noiA1 ALA 188 H -0.11 0.37 -0.47 -0.55 8.40 7.64 2noiA1 ALA 188 HA -0.06 0.06 0.61 -0.75 4.34 4.20 2noiA1 ALA 188 HB3 -0.01 -0.04 -0.05 -0.04 1.41 1.26 2noiA1 GLY 189 H -0.09 0.34 -0.29 -0.55 8.43 7.84 2noiA1 GLY 189 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 2noiA1 GLY 189 HA3 -0.02 0.08 0.32 -0.51 4.01 3.88 2noiA1 PRO 190 HA 0.00 0.02 0.62 -0.51 4.44 4.58 2noiA1 PRO 190 HB2 0.02 0.01 0.02 -0.04 2.28 2.28 2noiA1 PRO 190 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2noiA1 PRO 190 HG2 0.03 0.04 0.13 -0.04 2.03 2.19 2noiA1 PRO 190 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2noiA1 PRO 190 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 2noiA1 PRO 190 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 2noiA1 GLU 191 H 0.01 0.13 0.20 -0.55 8.60 8.40 2noiA1 GLU 191 HA 0.03 -0.09 0.33 -0.75 4.29 3.81 2noiA1 GLU 191 HB2 0.06 0.34 0.05 -0.04 2.09 2.50 2noiA1 GLU 191 HB3 0.05 -0.07 0.16 -0.04 1.99 2.09 2noiA1 GLU 191 HG2 0.02 -0.04 0.00 -0.04 2.34 2.28 2noiA1 GLU 191 HG3 0.02 -0.03 -0.33 -0.04 2.34 1.97 2noiA1 VAL 192 H -0.01 0.38 -0.40 -0.55 8.24 7.66 2noiA1 VAL 192 HA 0.11 0.11 0.30 -0.75 4.13 3.90 2noiA1 VAL 192 HB -0.16 0.01 0.05 -0.04 2.12 1.99 2noiA1 VAL 192 HG13 -0.58 0.00 -0.14 -0.04 0.97 0.21 2noiA1 VAL 192 HG23 -0.31 0.04 -0.18 -0.04 0.95 0.46 2noiA1 GLU 193 H -0.02 0.12 -0.13 -0.55 8.60 8.03 2noiA1 GLU 193 HA -0.01 0.12 0.26 -0.75 4.29 3.92 2noiA1 GLU 193 HB2 -0.01 0.09 0.03 -0.04 2.09 2.16 2noiA1 GLU 193 HB3 0.00 -0.08 0.05 -0.04 1.99 1.92 2noiA1 GLU 193 HG2 0.00 0.02 -0.38 -0.04 2.34 1.94 2noiA1 GLU 193 HG3 -0.01 -0.07 -0.33 -0.04 2.34 1.88 2noiA1 ALA 194 H 0.03 0.08 -0.18 -0.55 8.40 7.79 2noiA1 ALA 194 HA 0.03 0.01 0.32 -0.75 4.34 3.94 2noiA1 ALA 194 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 2noiA1 HIS 195 H 0.18 0.43 -0.43 -0.55 8.41 8.05 2noiA1 HIS 195 HA 0.03 0.00 0.42 -0.75 4.63 4.33 2noiA1 HIS 195 HB2 0.14 0.12 0.11 -0.04 3.26 3.60 2noiA1 HIS 195 HB3 0.32 0.13 0.15 -0.04 3.20 3.75 2noiA1 HIS 195 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 2noiA1 HIS 195 HE1 -0.15 -0.01 -0.04 -0.04 7.75 7.51 2noiA1 LEU 196 H 0.16 0.83 0.10 -0.55 8.37 8.91 2noiA1 LEU 196 HA 0.09 0.04 0.40 -0.75 4.35 4.13 2noiA1 LEU 196 HB2 0.02 0.06 0.17 -0.04 1.64 1.85 2noiA1 LEU 196 HB3 0.01 -0.12 -0.00 -0.04 1.64 1.48 2noiA1 LEU 196 HG -0.00 0.13 0.01 -0.04 1.64 1.73 2noiA1 LEU 196 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 2noiA1 LEU 196 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 2noiA1 ARG 197 H 0.05 0.68 -0.24 -0.55 8.46 8.40 2noiA1 ARG 197 HA 0.00 -0.11 0.43 -0.75 4.34 3.91 2noiA1 ARG 197 HB2 0.02 0.16 0.11 -0.04 1.90 2.15 2noiA1 ARG 197 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 2noiA1 ARG 197 HG2 -0.00 -0.07 -0.06 -0.04 1.67 1.50 2noiA1 ARG 197 HG3 0.00 0.01 -0.09 -0.04 1.67 1.55 2noiA1 ARG 197 HD2 0.01 -0.03 -0.18 -0.04 3.22 2.98 2noiA1 ARG 197 HD3 0.01 0.00 -0.07 -0.04 3.22 3.11 2noiA1 LYS 198 H 0.07 0.48 -0.24 -0.55 8.42 8.17 2noiA1 LYS 198 HA 0.01 0.01 0.50 -0.75 4.32 4.08 2noiA1 LYS 198 HB2 0.05 0.23 0.21 -0.04 1.87 2.33 2noiA1 LYS 198 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 2noiA1 LYS 198 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 2noiA1 LYS 198 HG3 -0.01 0.09 0.07 -0.04 1.46 1.57 2noiA1 LYS 198 HD2 -0.12 0.01 0.01 -0.04 1.69 1.56 2noiA1 LYS 198 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 2noiA1 LYS 198 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 2noiA1 LYS 198 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2noiA1 LEU 199 H 0.06 0.29 -0.39 -0.55 8.37 7.79 2noiA1 LEU 199 HA 0.01 0.10 0.61 -0.75 4.35 4.32 2noiA1 LEU 199 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 2noiA1 LEU 199 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 2noiA1 LEU 199 HG 0.14 0.18 -0.03 -0.04 1.64 1.90 2noiA1 LEU 199 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.59 2noiA1 LEU 199 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 2noiA1 GLY 200 H 0.00 0.33 -0.65 -0.55 8.43 7.57 2noiA1 GLY 200 HA2 -0.01 0.02 0.32 -0.51 4.01 3.82 2noiA1 GLY 200 HA3 -0.02 0.12 0.54 -0.51 4.01 4.15 2noiA1 LEU 201 H -0.02 0.43 -0.11 -0.55 8.37 8.12 2noiA1 LEU 201 HA -0.08 0.14 0.37 -0.75 4.35 4.02 2noiA1 LEU 201 HB2 -0.03 0.03 -0.08 -0.04 1.64 1.52 2noiA1 LEU 201 HB3 -0.06 -0.14 -0.05 -0.04 1.64 1.35 2noiA1 LEU 201 HG -0.05 0.01 -0.03 -0.04 1.64 1.53 2noiA1 LEU 201 HD13 -0.03 0.05 -0.07 -0.04 0.93 0.85 2noiA1 LEU 201 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 2noiA1 GLY 202 H -0.05 0.08 -0.59 -0.55 8.43 7.33 2noiA1 GLY 202 HA2 -0.03 0.07 0.27 -0.51 4.01 3.81 2noiA1 GLY 202 HA3 -0.12 0.08 0.37 -0.51 4.01 3.84 2noiA1 TYR 203 H -0.00 0.21 0.18 -0.55 8.29 8.12 2noiA1 TYR 203 HA -0.08 0.02 0.35 -0.75 4.56 4.10 2noiA1 TYR 203 HB2 -0.11 -0.01 0.12 -0.04 3.06 3.02 2noiA1 TYR 203 HB3 -0.03 0.01 0.15 -0.04 2.98 3.06 2noiA1 TYR 203 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.96 2noiA1 TYR 203 HE2 0.12 0.03 -0.03 -0.04 6.85 6.93 2noiA1 ARG 204 H -0.43 0.42 -0.47 -0.55 8.46 7.42 2noiA1 ARG 204 HA 0.16 0.03 0.43 -0.75 4.34 4.20 2noiA1 ARG 204 HB2 -0.12 0.14 0.02 -0.04 1.90 1.90 2noiA1 ARG 204 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 2noiA1 ARG 204 HG2 -0.26 -0.04 0.02 -0.04 1.67 1.35 2noiA1 ARG 204 HG3 -0.83 -0.11 0.07 -0.04 1.67 0.76 2noiA1 ARG 204 HD2 -0.19 0.02 0.06 -0.04 3.22 3.07 2noiA1 ARG 204 HD3 -0.10 -0.06 0.10 -0.04 3.22 3.12 2noiA1 ALA 205 H -0.07 0.65 -0.40 -0.55 8.40 8.03 2noiA1 ALA 205 HA -0.00 0.06 0.28 -0.75 4.34 3.92 2noiA1 ALA 205 HB3 -0.01 0.00 -0.08 -0.04 1.41 1.28 2noiA1 ARG 206 H -0.07 0.28 -0.35 -0.55 8.46 7.76 2noiA1 ARG 206 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 2noiA1 ARG 206 HB2 -0.09 -0.04 0.06 -0.04 1.90 1.80 2noiA1 ARG 206 HB3 -0.27 0.20 0.09 -0.04 1.80 1.78 2noiA1 ARG 206 HG2 -0.12 0.02 -0.22 -0.04 1.67 1.31 2noiA1 ARG 206 HG3 -0.05 -0.05 0.04 -0.04 1.67 1.57 2noiA1 TYR 207 H -0.07 0.28 -0.23 -0.55 8.29 7.72 2noiA1 TYR 207 HA 0.08 -0.00 0.36 -0.75 4.56 4.24 2noiA1 TYR 207 HB2 0.09 0.13 0.13 -0.04 3.06 3.37 2noiA1 TYR 207 HB3 0.09 0.11 0.04 -0.04 2.98 3.18 2noiA1 TYR 207 HD2 0.13 0.05 -0.15 -0.04 7.15 7.13 2noiA1 TYR 207 HE2 0.13 -0.02 -0.06 -0.04 6.85 6.87 2noiA1 VAL 208 H 0.17 0.53 -0.18 -0.55 8.24 8.21 2noiA1 VAL 208 HA 0.47 0.02 0.36 -0.75 4.13 4.22 2noiA1 VAL 208 HB 0.03 0.09 0.11 -0.04 2.12 2.32 2noiA1 VAL 208 HG13 -0.10 -0.00 -0.13 -0.04 0.97 0.69 2noiA1 VAL 208 HG23 0.16 0.08 -0.04 -0.04 0.95 1.10 2noiA1 SER 209 H 0.04 0.44 -0.14 -0.55 8.46 8.26 2noiA1 SER 209 HA -0.03 0.24 0.45 -0.75 4.49 4.39 2noiA1 SER 209 HB2 -0.03 -0.05 0.13 -0.04 3.95 3.96 2noiA1 SER 209 HB3 0.01 0.03 0.19 -0.04 3.93 4.12 2noiA1 ALA 210 H 0.08 0.72 0.02 -0.55 8.40 8.67 2noiA1 ALA 210 HA 0.06 -0.03 0.39 -0.75 4.34 4.00 2noiA1 ALA 210 HB3 0.11 0.00 0.11 -0.04 1.41 1.59 2noiA1 SER 211 H 0.20 0.77 -0.12 -0.55 8.46 8.76 2noiA1 SER 211 HA 0.10 -0.03 0.50 -0.75 4.49 4.31 2noiA1 SER 211 HB2 0.22 0.20 0.10 -0.04 3.95 4.42 2noiA1 SER 211 HB3 0.02 -0.12 -0.07 -0.04 3.93 3.72 2noiA1 ALA 212 H 0.28 0.59 -0.21 -0.55 8.40 8.52 2noiA1 ALA 212 HA 0.36 -0.08 0.42 -0.75 4.34 4.29 2noiA1 ALA 212 HB3 -0.04 0.08 -0.05 -0.04 1.41 1.36 2noiA1 ARG 213 H 0.07 0.61 -0.09 -0.55 8.46 8.49 2noiA1 ARG 213 HA 0.02 -0.02 0.44 -0.75 4.34 4.03 2noiA1 ARG 213 HB2 0.03 0.12 0.15 -0.04 1.90 2.15 2noiA1 ARG 213 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2noiA1 ARG 213 HG2 0.00 -0.05 0.06 -0.04 1.67 1.64 2noiA1 ARG 213 HG3 0.00 0.09 0.13 -0.04 1.67 1.85 2noiA1 ARG 213 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 2noiA1 ARG 213 HD3 0.00 -0.08 0.01 -0.04 3.22 3.11 2noiA1 ALA 214 H 0.04 0.67 -0.05 -0.55 8.40 8.52 2noiA1 ALA 214 HA -0.04 0.02 0.35 -0.75 4.34 3.91 2noiA1 ALA 214 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 2noiA1 ILE 215 H 0.05 0.63 -0.22 -0.55 8.25 8.15 2noiA1 ILE 215 HA -0.21 0.04 0.39 -0.75 4.18 3.65 2noiA1 ILE 215 HB 0.17 0.14 0.13 -0.04 1.89 2.29 2noiA1 ILE 215 HG12 0.35 -0.04 -0.03 -0.04 1.49 1.72 2noiA1 ILE 215 HG13 0.15 0.28 0.10 -0.04 1.21 1.70 2noiA1 ILE 215 HG23 0.30 -0.06 -0.28 -0.04 0.93 0.85 2noiA1 ILE 215 HD13 0.27 -0.03 -0.08 -0.04 0.88 1.00 2noiA1 LEU 216 H 0.05 0.57 -0.09 -0.55 8.37 8.34 2noiA1 LEU 216 HA 0.04 -0.11 0.54 -0.75 4.35 4.06 2noiA1 LEU 216 HB2 0.05 0.25 0.15 -0.04 1.64 2.05 2noiA1 LEU 216 HB3 0.02 0.10 0.01 -0.04 1.64 1.73 2noiA1 LEU 216 HG 0.03 0.03 -0.01 -0.04 1.64 1.64 2noiA1 LEU 216 HD13 0.06 -0.04 0.04 -0.04 0.93 0.96 2noiA1 LEU 216 HD23 0.03 0.00 -0.17 -0.04 0.89 0.71 2noiA1 GLU 217 H -0.02 0.92 -0.00 -0.55 8.60 8.95 2noiA1 GLU 217 HA -0.02 0.17 0.94 -0.75 4.29 4.62 2noiA1 GLU 217 HB2 -0.02 0.14 0.06 -0.04 2.09 2.24 2noiA1 GLU 217 HB3 -0.02 -0.05 0.16 -0.04 1.99 2.05 2noiA1 GLU 217 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.25 2noiA1 GLU 217 HG3 -0.00 -0.09 -0.15 -0.04 2.34 2.06 2noiA1 GLU 218 H -0.11 0.06 -0.18 -0.55 8.60 7.83 2noiA1 GLU 218 HA -0.09 0.14 0.80 -0.75 4.29 4.38 2noiA1 GLU 218 HB2 -0.14 0.20 0.13 -0.04 2.09 2.23 2noiA1 GLU 218 HB3 -0.13 -0.05 0.04 -0.04 1.99 1.81 2noiA1 GLU 218 HG2 -0.06 0.00 0.02 -0.04 2.34 2.27 2noiA1 GLU 218 HG3 -0.05 -0.04 -0.65 -0.04 2.34 1.56 2noiA1 GLN 219 H -0.26 0.24 0.24 -0.55 8.47 8.15 2noiA1 GLN 219 HA -0.50 0.23 0.91 -0.75 4.36 4.25 2noiA1 GLN 219 HB2 -0.84 -0.01 0.14 -0.04 2.15 1.40 2noiA1 GLN 219 HB3 -2.47 -0.02 0.10 -0.04 2.02 -0.41 2noiA1 GLN 219 HG2 -0.60 0.11 -0.19 -0.04 2.40 1.68 2noiA1 GLN 219 HG3 -1.63 -0.02 -0.12 -0.04 2.39 0.58 2noiA1 GLN 219 HE21 -0.23 -0.00 -0.11 -0.04 6.97 6.59 2noiA1 GLN 219 HE22 -0.29 -0.01 -0.18 -0.04 7.69 7.16 2noiA1 GLY 220 H -0.11 0.09 -0.05 -0.55 8.43 7.81 2noiA1 GLY 220 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 2noiA1 GLY 220 HA3 0.03 0.18 0.81 -0.51 4.01 4.51 2noiA1 GLY 221 H 0.01 0.68 0.18 -0.55 8.43 8.76 2noiA1 GLY 221 HA2 0.10 0.02 0.11 -0.51 4.01 3.73 2noiA1 GLY 221 HA3 0.09 0.04 0.42 -0.51 4.01 4.06 2noiA1 LEU 222 H 0.12 0.15 0.14 -0.55 8.37 8.23 2noiA1 LEU 222 HA 0.16 0.05 0.35 -0.75 4.35 4.16 2noiA1 LEU 222 HB2 0.10 -0.02 0.18 -0.04 1.64 1.86 2noiA1 LEU 222 HB3 0.09 0.02 0.14 -0.04 1.64 1.85 2noiA1 LEU 222 HG 0.08 0.02 -0.13 -0.04 1.64 1.56 2noiA1 LEU 222 HD13 0.11 -0.01 0.06 -0.04 0.93 1.05 2noiA1 LEU 222 HD23 0.07 0.01 0.03 -0.04 0.89 0.96 2noiA1 ALA 223 H 0.11 0.14 -0.18 -0.55 8.40 7.93 2noiA1 ALA 223 HA 0.07 -0.00 0.35 -0.75 4.34 4.00 2noiA1 ALA 223 HB3 0.09 0.05 0.05 -0.04 1.41 1.56 2noiA1 TRP 224 H 0.31 0.35 -0.42 -0.55 7.97 7.66 2noiA1 TRP 224 HA 0.02 0.01 0.31 -0.75 4.62 4.20 2noiA1 TRP 224 HB2 0.02 0.22 0.02 -0.04 3.23 3.45 2noiA1 TRP 224 HB3 0.02 0.11 -0.10 -0.04 3.23 3.22 2noiA1 TRP 224 HD1 0.01 -0.03 0.04 -0.04 7.22 7.20 2noiA1 TRP 224 HE1 0.00 -0.04 -0.02 -0.04 10.20 10.10 2noiA1 TRP 224 HE3 0.02 -0.02 -0.17 -0.04 7.59 7.38 2noiA1 TRP 224 HZ2 -0.01 0.03 -0.13 -0.04 7.44 7.28 2noiA1 TRP 224 HZ3 -0.01 -0.03 -0.10 -0.04 7.13 6.95 2noiA1 TRP 224 HH2 -0.02 0.05 -0.16 -0.04 7.19 7.01 2noiA1 LEU 225 H 0.19 0.27 -0.32 -0.55 8.37 7.97 2noiA1 LEU 225 HA -0.65 0.07 0.44 -0.75 4.35 3.46 2noiA1 LEU 225 HB2 0.16 -0.01 0.06 -0.04 1.64 1.81 2noiA1 LEU 225 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 2noiA1 LEU 225 HG -0.06 0.02 -0.07 -0.04 1.64 1.50 2noiA1 LEU 225 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.78 2noiA1 LEU 225 HD23 -0.18 0.00 -0.10 -0.04 0.89 0.57 2noiA1 GLN 226 H -0.00 0.60 0.10 -0.55 8.47 8.62 2noiA1 GLN 226 HA -0.04 0.04 0.38 -0.75 4.36 3.98 2noiA1 GLN 226 HB2 0.02 0.03 0.09 -0.04 2.15 2.24 2noiA1 GLN 226 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 2noiA1 GLN 226 HG2 0.02 -0.03 0.05 -0.04 2.40 2.40 2noiA1 GLN 226 HG3 0.04 0.10 0.01 -0.04 2.39 2.50 2noiA1 GLN 226 HE21 0.04 0.00 -0.00 -0.04 6.97 6.97 2noiA1 GLN 226 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 2noiA1 GLN 227 H -0.05 0.60 -0.23 -0.55 8.47 8.25 2noiA1 GLN 227 HA -0.03 0.06 0.53 -0.75 4.36 4.17 2noiA1 GLN 227 HB2 -0.02 -0.07 0.10 -0.04 2.15 2.13 2noiA1 GLN 227 HB3 0.00 -0.05 0.07 -0.04 2.02 1.99 2noiA1 GLN 227 HG2 0.03 -0.11 -0.08 -0.04 2.40 2.20 2noiA1 GLN 227 HG3 -0.05 0.28 0.05 -0.04 2.39 2.63 2noiA1 GLN 227 HE21 -0.11 -0.13 -0.06 -0.04 6.97 6.63 2noiA1 GLN 227 HE22 -0.30 0.79 0.13 -0.04 7.69 8.27 2noiA1 LEU 228 H -0.19 0.55 -0.46 -0.55 8.37 7.72 2noiA1 LEU 228 HA -0.15 -0.03 0.45 -0.75 4.35 3.87 2noiA1 LEU 228 HB2 -0.23 0.19 0.11 -0.04 1.64 1.67 2noiA1 LEU 228 HB3 -0.18 -0.10 0.08 -0.04 1.64 1.40 2noiA1 LEU 228 HG -0.66 0.27 0.21 -0.04 1.64 1.42 2noiA1 LEU 228 HD13 -0.57 -0.03 0.03 -0.04 0.93 0.32 2noiA1 LEU 228 HD23 -0.34 -0.05 -0.02 -0.04 0.89 0.43 2noiA1 ARG 229 H -0.07 0.32 -0.38 -0.55 8.46 7.77 2noiA1 ARG 229 HA -0.04 0.22 0.43 -0.75 4.34 4.19 2noiA1 ARG 229 HB2 -0.03 0.04 0.11 -0.04 1.90 1.99 2noiA1 ARG 229 HB3 -0.02 -0.03 -0.00 -0.04 1.80 1.71 2noiA1 ARG 229 HG2 -0.03 -0.06 0.11 -0.04 1.67 1.65 2noiA1 ARG 229 HG3 -0.04 -0.02 0.11 -0.04 1.67 1.67 2noiA1 ARG 229 HD2 -0.01 -0.05 0.08 -0.04 3.22 3.20 2noiA1 ARG 229 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.13 2noiA1 GLU 230 H -0.04 0.34 -0.36 -0.55 8.60 7.99 2noiA1 GLU 230 HA -0.01 0.16 0.79 -0.75 4.29 4.47 2noiA1 GLU 230 HB2 -0.01 0.10 0.10 -0.04 2.09 2.23 2noiA1 GLU 230 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.94 2noiA1 GLU 230 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.25 2noiA1 GLU 230 HG3 -0.01 0.05 -0.02 -0.04 2.34 2.32 2noiA1 SER 231 H -0.04 0.20 -0.26 -0.55 8.46 7.82 2noiA1 SER 231 HA -0.01 0.03 0.59 -0.75 4.49 4.35 2noiA1 SER 231 HB2 -0.04 0.12 0.07 -0.04 3.95 4.06 2noiA1 SER 231 HB3 -0.02 -0.18 0.13 -0.04 3.93 3.81 2noiA1 SER 232 H -0.00 0.02 0.17 -0.55 8.46 8.10 2noiA1 SER 232 HA 0.03 0.24 0.50 -0.75 4.49 4.50 2noiA1 SER 232 HB2 0.02 0.03 0.15 -0.04 3.95 4.10 2noiA1 SER 232 HB3 0.00 0.11 0.16 -0.04 3.93 4.16 2noiA1 TYR 233 H 0.14 0.20 0.18 -0.55 8.29 8.26 2noiA1 TYR 233 HA -0.02 0.20 0.37 -0.75 4.56 4.36 2noiA1 TYR 233 HB2 -0.03 0.11 0.12 -0.04 3.06 3.22 2noiA1 TYR 233 HB3 -0.03 -0.05 0.16 -0.04 2.98 3.01 2noiA1 TYR 233 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.08 2noiA1 TYR 233 HE2 0.01 0.03 -0.10 -0.04 6.85 6.76 2noiA1 GLU 234 H -0.08 0.10 -0.10 -0.55 8.60 7.98 2noiA1 GLU 234 HA -0.42 0.09 0.34 -0.75 4.29 3.55 2noiA1 GLU 234 HB2 -0.08 -0.02 0.01 -0.04 2.09 1.96 2noiA1 GLU 234 HB3 -0.13 0.05 0.01 -0.04 1.99 1.87 2noiA1 GLU 234 HG2 -0.11 0.05 0.01 -0.04 2.34 2.25 2noiA1 GLU 234 HG3 -0.31 0.03 -0.00 -0.04 2.34 2.02 2noiA1 GLU 235 H -0.03 0.00 -0.45 -0.55 8.60 7.57 2noiA1 GLU 235 HA -0.01 0.07 0.43 -0.75 4.29 4.03 2noiA1 GLU 235 HB2 -0.01 -0.15 0.14 -0.04 2.09 2.04 2noiA1 GLU 235 HB3 -0.01 0.13 0.08 -0.04 1.99 2.14 2noiA1 GLU 235 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 2noiA1 GLU 235 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2noiA1 ALA 236 H 0.00 0.97 -0.00 -0.55 8.40 8.83 2noiA1 ALA 236 HA -0.09 -0.00 0.38 -0.75 4.34 3.88 2noiA1 ALA 236 HB3 0.01 0.05 0.03 -0.04 1.41 1.45 2noiA1 HIS 237 H 0.06 0.77 -0.14 -0.55 8.41 8.55 2noiA1 HIS 237 HA -0.01 0.00 0.28 -0.75 4.63 4.15 2noiA1 HIS 237 HB2 -0.14 0.03 0.02 -0.04 3.26 3.13 2noiA1 HIS 237 HB3 -0.24 0.03 0.03 -0.04 3.20 2.97 2noiA1 HIS 237 HD2 0.16 0.00 -0.20 -0.04 6.97 6.89 2noiA1 HIS 237 HE1 -0.00 -0.12 0.00 -0.04 7.75 7.59 2noiA1 LYS 238 H 0.03 0.40 -0.39 -0.55 8.42 7.90 2noiA1 LYS 238 HA 0.05 -0.03 0.39 -0.75 4.32 3.98 2noiA1 LYS 238 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 2noiA1 LYS 238 HB3 0.02 0.14 0.22 -0.04 1.79 2.14 2noiA1 LYS 238 HG2 0.05 0.02 -0.22 -0.04 1.46 1.27 2noiA1 LYS 238 HG3 0.03 -0.06 0.00 -0.04 1.46 1.39 2noiA1 LYS 238 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2noiA1 LYS 238 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2noiA1 LYS 238 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2noiA1 LYS 238 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2noiA1 ALA 239 H 0.02 0.60 -0.05 -0.55 8.40 8.42 2noiA1 ALA 239 HA 0.21 0.00 0.39 -0.75 4.34 4.19 2noiA1 ALA 239 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2noiA1 LEU 240 H -0.07 0.61 -0.05 -0.55 8.37 8.31 2noiA1 LEU 240 HA 0.06 -0.03 0.31 -0.75 4.35 3.93 2noiA1 LEU 240 HB2 -0.17 0.08 0.05 -0.04 1.64 1.55 2noiA1 LEU 240 HB3 -0.10 -0.07 -0.05 -0.04 1.64 1.37 2noiA1 LEU 240 HG -0.17 0.21 0.05 -0.04 1.64 1.69 2noiA1 LEU 240 HD13 -0.11 -0.03 -0.10 -0.04 0.93 0.66 2noiA1 LEU 240 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 2noiA1 CYS 241 H -0.07 0.38 -0.46 -0.55 8.50 7.80 2noiA1 CYS 241 HA -0.06 0.21 0.33 -0.75 4.58 4.31 2noiA1 CYS 241 HB2 -0.02 0.18 0.08 -0.04 2.97 3.17 2noiA1 CYS 241 HB3 -0.01 -0.11 0.08 -0.04 2.97 2.89 2noiA1 ILE 242 H 0.10 0.55 -0.52 -0.55 8.25 7.83 2noiA1 ILE 242 HA 0.03 -0.02 0.47 -0.75 4.18 3.90 2noiA1 ILE 242 HB 0.13 0.08 0.08 -0.04 1.89 2.14 2noiA1 ILE 242 HG12 0.05 -0.11 0.02 -0.04 1.49 1.41 2noiA1 ILE 242 HG13 0.10 0.18 0.10 -0.04 1.21 1.54 2noiA1 ILE 242 HG23 -0.04 -0.04 -0.10 -0.04 0.93 0.71 2noiA1 ILE 242 HD13 0.15 -0.04 0.03 -0.04 0.88 0.98 2noiA1 LEU 243 H 0.10 0.36 -0.07 -0.55 8.37 8.21 2noiA1 LEU 243 HA 0.03 0.02 0.37 -0.75 4.35 4.01 2noiA1 LEU 243 HB2 0.02 0.07 0.04 -0.04 1.64 1.73 2noiA1 LEU 243 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 2noiA1 LEU 243 HG 0.12 -0.05 -0.02 -0.04 1.64 1.64 2noiA1 LEU 243 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 2noiA1 LEU 243 HD23 0.33 -0.00 0.06 -0.04 0.89 1.24 2noiA1 PRO 244 HA 0.02 0.04 0.54 -0.51 4.44 4.53 2noiA1 PRO 244 HB2 0.29 -0.02 0.00 -0.04 2.28 2.51 2noiA1 PRO 244 HB3 0.11 0.05 0.08 -0.04 2.02 2.22 2noiA1 PRO 244 HG2 0.15 0.01 0.03 -0.04 2.03 2.18 2noiA1 PRO 244 HG3 0.10 0.03 -0.09 -0.04 2.03 2.02 2noiA1 PRO 244 HD2 0.05 0.03 0.15 -0.04 3.68 3.87 2noiA1 PRO 244 HD3 0.04 0.20 0.14 -0.04 3.65 3.99 2noiA1 GLY 245 H -0.28 0.16 0.13 -0.55 8.43 7.90 2noiA1 GLY 245 HA2 -1.38 -0.05 0.33 -0.51 4.01 2.40 2noiA1 GLY 245 HA3 -0.82 0.17 0.72 -0.51 4.01 3.56 2noiA1 VAL 246 H -0.14 0.47 -0.34 -0.55 8.24 7.68 2noiA1 VAL 246 HA -0.08 0.07 0.89 -0.75 4.13 4.25 2noiA1 VAL 246 HB -0.05 0.24 0.04 -0.04 2.12 2.31 2noiA1 VAL 246 HG13 -0.07 -0.04 -0.32 -0.04 0.97 0.49 2noiA1 VAL 246 HG23 -0.08 -0.00 -0.27 -0.04 0.95 0.56 2noiA1 GLY 247 H -0.05 0.09 0.03 -0.55 8.43 7.95 2noiA1 GLY 247 HA2 -0.03 0.31 0.69 -0.51 4.01 4.48 2noiA1 GLY 247 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.77 2noiA1 THR 248 H 0.05 0.16 0.15 -0.55 8.28 8.09 2noiA1 THR 248 HA 0.10 0.18 0.33 -0.75 4.39 4.24 2noiA1 THR 248 HB 0.17 0.07 0.12 -0.04 4.32 4.64 2noiA1 THR 248 HG23 0.09 -0.00 0.06 -0.04 1.22 1.33 2noiA1 GLN 249 H 0.07 0.06 -0.17 -0.55 8.47 7.88 2noiA1 GLN 249 HA 0.09 0.08 0.47 -0.75 4.36 4.24 2noiA1 GLN 249 HB2 0.08 0.00 0.09 -0.04 2.15 2.28 2noiA1 GLN 249 HB3 0.07 -0.00 0.04 -0.04 2.02 2.08 2noiA1 GLN 249 HG2 0.09 -0.09 -0.15 -0.04 2.40 2.21 2noiA1 GLN 249 HG3 0.10 0.11 -0.13 -0.04 2.39 2.44 2noiA1 GLN 249 HE21 0.17 0.09 -0.13 -0.04 6.97 7.07 2noiA1 GLN 249 HE22 0.14 -0.02 -0.24 -0.04 7.69 7.53 2noiA1 VAL 250 H 0.03 0.06 -0.11 -0.55 8.24 7.67 2noiA1 VAL 250 HA 0.00 0.11 0.36 -0.75 4.13 3.85 2noiA1 VAL 250 HB 0.06 0.08 -0.06 -0.04 2.12 2.16 2noiA1 VAL 250 HG13 0.09 0.02 0.04 -0.04 0.97 1.08 2noiA1 VAL 250 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.85 2noiA1 ALA 251 H -0.05 0.35 -0.47 -0.55 8.40 7.69 2noiA1 ALA 251 HA -0.13 0.06 0.30 -0.75 4.34 3.82 2noiA1 ALA 251 HB3 -0.43 0.05 -0.05 -0.04 1.41 0.94 2noiA1 ASP 252 H 0.11 0.46 -0.20 -0.55 8.40 8.23 2noiA1 ASP 252 HA 0.22 -0.01 0.38 -0.75 4.63 4.47 2noiA1 ASP 252 HB2 0.09 0.10 0.13 -0.04 2.71 2.98 2noiA1 ASP 252 HB3 0.04 -0.04 -0.28 -0.04 2.70 2.38 2noiA1 CYS 253 H -0.10 0.45 -0.28 -0.55 8.50 8.03 2noiA1 CYS 253 HA -0.27 0.04 0.35 -0.75 4.58 3.95 2noiA1 CYS 253 HB2 -0.44 0.12 0.14 -0.04 2.97 2.74 2noiA1 CYS 253 HB3 -1.21 0.03 -0.01 -0.04 2.97 1.74 2noiA1 ILE 254 H -0.16 0.57 -0.21 -0.55 8.25 7.90 2noiA1 ILE 254 HA -0.13 -0.00 0.25 -0.75 4.18 3.54 2noiA1 ILE 254 HB -0.09 0.09 0.06 -0.04 1.89 1.91 2noiA1 ILE 254 HG12 -0.04 -0.03 -0.24 -0.04 1.49 1.14 2noiA1 ILE 254 HG13 -0.09 0.44 0.05 -0.04 1.21 1.57 2noiA1 ILE 254 HG23 -0.08 -0.03 -0.18 -0.04 0.93 0.60 2noiA1 ILE 254 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 2noiA1 CYS 255 H -0.04 0.72 -0.16 -0.55 8.50 8.46 2noiA1 CYS 255 HA -0.02 -0.00 0.33 -0.75 4.58 4.13 2noiA1 CYS 255 HB2 0.08 0.06 0.16 -0.04 2.97 3.23 2noiA1 CYS 255 HB3 0.01 -0.06 -0.04 -0.04 2.97 2.84 2noiA1 LEU 256 H -0.10 0.72 -0.12 -0.55 8.37 8.33 2noiA1 LEU 256 HA -0.09 0.07 0.31 -0.75 4.35 3.89 2noiA1 LEU 256 HB2 -0.13 -0.02 0.03 -0.04 1.64 1.48 2noiA1 LEU 256 HB3 -0.16 0.07 0.11 -0.04 1.64 1.63 2noiA1 LEU 256 HG -0.21 0.01 -0.34 -0.04 1.64 1.06 2noiA1 LEU 256 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.76 2noiA1 LEU 256 HD23 -0.17 0.03 -0.08 -0.04 0.89 0.62 2noiA1 MET 257 H -0.15 0.73 -0.07 -0.55 8.47 8.42 2noiA1 MET 257 HA -0.15 0.21 0.72 -0.75 4.52 4.54 2noiA1 MET 257 HB2 -0.17 0.10 0.04 -0.04 2.15 2.08 2noiA1 MET 257 HB3 -0.09 -0.10 0.04 -0.04 2.03 1.84 2noiA1 MET 257 HG2 -0.19 -0.03 -0.01 -0.04 2.63 2.35 2noiA1 MET 257 HG3 -0.22 -0.04 -0.02 -0.04 2.56 2.24 2noiA1 MET 257 HE3 -0.38 -0.01 0.03 -0.04 2.10 1.70 2noiA1 ALA 258 H -0.07 0.56 -0.03 -0.55 8.40 8.31 2noiA1 ALA 258 HA -0.03 0.22 0.99 -0.75 4.34 4.77 2noiA1 ALA 258 HB3 -0.03 -0.05 -0.23 -0.04 1.41 1.06 2noiA1 LEU 259 H -0.05 0.32 0.09 -0.55 8.37 8.18 2noiA1 LEU 259 HA -0.03 0.19 0.89 -0.75 4.35 4.65 2noiA1 LEU 259 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.64 2noiA1 LEU 259 HB3 -0.05 0.04 -0.01 -0.04 1.64 1.58 2noiA1 LEU 259 HG -0.07 0.01 -0.29 -0.04 1.64 1.25 2noiA1 LEU 259 HD13 -0.10 -0.03 -0.18 -0.04 0.93 0.57 2noiA1 LEU 259 HD23 -0.09 0.02 -0.20 -0.04 0.89 0.59 2noiA1 ASP 260 H -0.01 0.12 -0.31 -0.55 8.40 7.65 2noiA1 ASP 260 HA 0.03 0.03 0.26 -0.75 4.63 4.20 2noiA1 ASP 260 HB2 -0.01 0.23 0.12 -0.04 2.71 3.01 2noiA1 ASP 260 HB3 0.01 -0.08 0.20 -0.04 2.70 2.80 2noiA1 LYS 261 H -0.04 0.45 -0.18 -0.55 8.42 8.09 2noiA1 LYS 261 HA -0.12 0.17 0.86 -0.75 4.32 4.48 2noiA1 LYS 261 HB2 -0.16 -0.07 -0.21 -0.04 1.87 1.40 2noiA1 LYS 261 HB3 -0.32 -0.18 0.05 -0.04 1.79 1.30 2noiA1 LYS 261 HG2 -0.02 0.20 -0.32 -0.04 1.46 1.28 2noiA1 LYS 261 HG3 0.08 -0.14 -0.06 -0.04 1.46 1.30 2noiA1 LYS 261 HD2 0.08 -0.32 -0.01 -0.04 1.69 1.40 2noiA1 LYS 261 HD3 -0.02 0.25 -0.17 -0.04 1.68 1.70 2noiA1 LYS 261 HE2 0.04 -0.17 -0.17 -0.04 2.99 2.65 2noiA1 LYS 261 HE3 0.04 -0.08 -0.34 -0.04 2.99 2.57 2noiA1 PRO 262 HA 0.17 0.10 0.42 -0.51 4.44 4.63 2noiA1 PRO 262 HB2 -0.99 -0.01 0.15 -0.04 2.28 1.40 2noiA1 PRO 262 HB3 -0.13 0.04 0.11 -0.04 2.02 1.99 2noiA1 PRO 262 HG2 -0.58 0.12 0.11 -0.04 2.03 1.64 2noiA1 PRO 262 HG3 -0.65 0.02 0.05 -0.04 2.03 1.40 2noiA1 PRO 262 HD2 -0.17 0.22 0.11 -0.04 3.68 3.81 2noiA1 PRO 262 HD3 -0.07 0.10 -0.32 -0.04 3.65 3.32 2noiA1 GLN 263 H -0.27 0.06 -0.43 -0.55 8.47 7.28 2noiA1 GLN 263 HA -0.09 -0.05 0.48 -0.75 4.36 3.95 2noiA1 GLN 263 HB2 -0.08 -0.00 0.06 -0.04 2.15 2.08 2noiA1 GLN 263 HB3 -0.15 0.12 0.07 -0.04 2.02 2.02 2noiA1 GLN 263 HG2 -0.58 0.02 -0.31 -0.04 2.40 1.50 2noiA1 GLN 263 HG3 -0.03 -0.04 -0.06 -0.04 2.39 2.21 2noiA1 GLN 263 HE21 -0.01 0.06 0.07 -0.04 6.97 7.05 2noiA1 GLN 263 HE22 0.13 -0.09 0.02 -0.04 7.69 7.71 2noiA1 ALA 264 H -0.37 0.52 -0.22 -0.55 8.40 7.78 2noiA1 ALA 264 HA -0.49 -0.05 0.38 -0.75 4.34 3.43 2noiA1 ALA 264 HB3 -0.30 -0.01 0.05 -0.04 1.41 1.11 2noiA1 VAL 265 H -0.02 0.09 0.06 -0.55 8.24 7.82 2noiA1 VAL 265 HA -0.09 0.28 0.82 -0.75 4.13 4.38 2noiA1 VAL 265 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 2noiA1 VAL 265 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.60 2noiA1 VAL 265 HG23 -0.01 0.08 -0.39 -0.04 0.95 0.58 2noiA1 PRO 266 HA 0.04 -0.02 0.45 -0.51 4.44 4.39 2noiA1 PRO 266 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 2noiA1 PRO 266 HB3 0.01 0.06 0.00 -0.04 2.02 2.06 2noiA1 PRO 266 HG2 -0.10 0.11 -0.08 -0.04 2.03 1.92 2noiA1 PRO 266 HG3 -0.07 -0.06 -0.43 -0.04 2.03 1.42 2noiA1 PRO 266 HD2 -0.13 0.14 0.07 -0.04 3.68 3.72 2noiA1 PRO 266 HD3 -0.10 0.27 -0.20 -0.04 3.65 3.58 2noiA1 VAL 267 H 0.07 0.13 0.18 -0.55 8.24 8.07 2noiA1 VAL 267 HA 0.08 0.15 0.82 -0.75 4.13 4.42 2noiA1 VAL 267 HB 0.12 -0.07 0.14 -0.04 2.12 2.26 2noiA1 VAL 267 HG13 0.24 -0.03 -0.15 -0.04 0.97 0.99 2noiA1 VAL 267 HG23 -0.01 0.09 -0.11 -0.04 0.95 0.88 2noiA1 ASP 268 H 0.21 0.19 0.20 -0.55 8.40 8.45 2noiA1 ASP 268 HA 0.14 0.20 0.78 -0.75 4.63 5.00 2noiA1 ASP 268 HB2 0.12 -0.05 0.16 -0.04 2.71 2.90 2noiA1 ASP 268 HB3 0.16 0.12 -0.09 -0.04 2.70 2.85 2noiA1 VAL 269 H 0.05 0.23 0.15 -0.55 8.24 8.13 2noiA1 VAL 269 HA -0.02 0.08 0.39 -0.75 4.13 3.83 2noiA1 VAL 269 HB -0.06 0.03 0.11 -0.04 2.12 2.16 2noiA1 VAL 269 HG13 -0.36 0.03 -0.03 -0.04 0.97 0.56 2noiA1 VAL 269 HG23 -0.09 0.01 0.08 -0.04 0.95 0.91 2noiA1 HIS 270 H 0.13 0.06 -0.28 -0.55 8.41 7.78 2noiA1 HIS 270 HA -0.04 0.12 0.39 -0.75 4.63 4.35 2noiA1 HIS 270 HB2 -0.13 -0.00 0.09 -0.04 3.26 3.18 2noiA1 HIS 270 HB3 -0.06 -0.03 0.04 -0.04 3.20 3.11 2noiA1 HIS 270 HD2 0.08 -0.10 0.09 -0.04 6.97 7.00 2noiA1 HIS 270 HE1 -0.51 0.21 0.07 -0.04 7.75 7.47 2noiA1 MET 271 H 0.28 0.07 -0.19 -0.55 8.47 8.09 2noiA1 MET 271 HA 0.12 0.12 0.38 -0.75 4.52 4.39 2noiA1 MET 271 HB2 0.15 0.01 0.15 -0.04 2.15 2.42 2noiA1 MET 271 HB3 0.10 0.01 0.07 -0.04 2.03 2.17 2noiA1 MET 271 HG2 -0.23 0.05 -0.09 -0.04 2.63 2.33 2noiA1 MET 271 HG3 -0.18 -0.04 -0.10 -0.04 2.56 2.21 2noiA1 MET 271 HE3 -1.13 0.01 -0.06 -0.04 2.10 0.87 2noiA1 TRP 272 H 0.38 0.32 -0.25 -0.55 7.97 7.87 2noiA1 TRP 272 HA 0.06 0.03 0.36 -0.75 4.62 4.32 2noiA1 TRP 272 HB2 -0.03 0.05 0.16 -0.04 3.23 3.37 2noiA1 TRP 272 HB3 0.12 0.04 -0.06 -0.04 3.23 3.28 2noiA1 TRP 272 HD1 0.02 0.09 -0.21 -0.04 7.22 7.08 2noiA1 TRP 272 HE1 0.04 -0.08 -0.17 -0.04 10.20 9.95 2noiA1 TRP 272 HE3 0.22 0.03 -0.05 -0.04 7.59 7.75 2noiA1 TRP 272 HZ2 0.18 -0.18 -0.37 -0.04 7.44 7.03 2noiA1 TRP 272 HZ3 0.22 0.26 0.00 -0.04 7.13 7.58 2noiA1 TRP 272 HH2 0.23 0.12 -0.40 -0.04 7.19 7.09 2noiA1 HIS 273 H 0.21 0.51 -0.15 -0.55 8.41 8.44 2noiA1 HIS 273 HA 0.24 0.00 0.40 -0.75 4.63 4.52 2noiA1 HIS 273 HB2 0.26 0.20 0.19 -0.04 3.26 3.88 2noiA1 HIS 273 HB3 0.18 -0.02 0.03 -0.04 3.20 3.35 2noiA1 HIS 273 HD2 0.22 -0.04 -0.04 -0.04 6.97 7.06 2noiA1 HIS 273 HE1 0.06 -0.04 -0.04 -0.04 7.75 7.69 2noiA1 ILE 274 H 0.27 0.41 -0.19 -0.55 8.25 8.19 2noiA1 ILE 274 HA 0.22 0.03 0.40 -0.75 4.18 4.06 2noiA1 ILE 274 HB 0.13 0.07 0.14 -0.04 1.89 2.19 2noiA1 ILE 274 HG12 0.18 -0.00 -0.02 -0.04 1.49 1.61 2noiA1 ILE 274 HG13 0.19 0.11 0.04 -0.04 1.21 1.50 2noiA1 ILE 274 HG23 0.29 -0.01 -0.19 -0.04 0.93 0.99 2noiA1 ILE 274 HD13 0.09 -0.00 -0.15 -0.04 0.88 0.78 2noiA1 ALA 275 H 0.17 0.66 -0.09 -0.55 8.40 8.60 2noiA1 ALA 275 HA 0.36 0.01 0.33 -0.75 4.34 4.27 2noiA1 ALA 275 HB3 -0.21 0.01 0.06 -0.04 1.41 1.22 2noiA1 GLN 276 H 0.25 0.66 -0.14 -0.55 8.47 8.69 2noiA1 GLN 276 HA 0.22 0.08 0.52 -0.75 4.36 4.41 2noiA1 GLN 276 HB2 0.29 0.05 0.16 -0.04 2.15 2.61 2noiA1 GLN 276 HB3 0.20 -0.04 0.01 -0.04 2.02 2.14 2noiA1 GLN 276 HG2 0.30 0.14 0.04 -0.04 2.40 2.84 2noiA1 GLN 276 HG3 0.38 -0.03 0.02 -0.04 2.39 2.72 2noiA1 GLN 276 HE21 0.51 -0.08 -0.01 -0.04 6.97 7.35 2noiA1 GLN 276 HE22 0.62 0.09 0.02 -0.04 7.69 8.37 2noiA1 ARG 277 H 0.18 0.67 0.04 -0.55 8.46 8.79 2noiA1 ARG 277 HA 0.07 0.07 0.56 -0.75 4.34 4.28 2noiA1 ARG 277 HB2 0.10 -0.03 0.13 -0.04 1.90 2.05 2noiA1 ARG 277 HB3 0.10 0.05 0.12 -0.04 1.80 2.03 2noiA1 ARG 277 HG2 0.02 0.01 -0.14 -0.04 1.67 1.52 2noiA1 ARG 277 HG3 0.04 -0.05 0.04 -0.04 1.67 1.66 2noiA1 ARG 277 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 2noiA1 ARG 277 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.19 2noiA1 ASP 278 H 0.09 0.62 0.04 -0.55 8.40 8.60 2noiA1 ASP 278 HA -0.26 0.17 0.85 -0.75 4.63 4.63 2noiA1 ASP 278 HB2 -0.19 0.10 0.02 -0.04 2.71 2.60 2noiA1 ASP 278 HB3 -1.35 -0.07 0.10 -0.04 2.70 1.34 2noiA1 TYR 279 H 0.16 0.16 -0.17 -0.55 8.29 7.89 2noiA1 TYR 279 HA 0.05 0.15 0.78 -0.75 4.56 4.79 2noiA1 TYR 279 HB2 0.11 0.14 0.13 -0.04 3.06 3.39 2noiA1 TYR 279 HB3 0.16 -0.05 0.11 -0.04 2.98 3.16 2noiA1 TYR 279 HD2 0.18 0.05 -0.09 -0.04 7.15 7.25 2noiA1 TYR 279 HE2 0.28 -0.04 -0.09 -0.04 6.85 6.96 2noiA1 SER 280 H 0.11 0.12 -0.09 -0.55 8.46 8.06 2noiA1 SER 280 HA 0.07 0.20 0.41 -0.75 4.49 4.42 2noiA1 SER 280 HB2 0.04 0.13 0.09 -0.04 3.95 4.17 2noiA1 SER 280 HB3 -0.00 -0.07 0.17 -0.04 3.93 3.98 2noiA1 TRP 281 H 0.25 0.35 -0.25 -0.55 7.97 7.77 2noiA1 TRP 281 HA -0.19 0.08 0.42 -0.75 4.62 4.17 2noiA1 TRP 281 HB2 -0.55 0.03 -0.04 -0.04 3.23 2.63 2noiA1 TRP 281 HB3 -0.33 -0.09 -0.21 -0.04 3.23 2.56 2noiA1 TRP 281 HD1 -2.09 0.04 -0.02 -0.04 7.22 5.11 2noiA1 TRP 281 HE1 -0.73 -0.06 -0.06 -0.04 10.20 9.31 2noiA1 TRP 281 HE3 -0.50 0.02 -0.41 -0.04 7.59 6.66 2noiA1 TRP 281 HZ2 -0.34 -0.13 -0.17 -0.04 7.44 6.77 2noiA1 TRP 281 HZ3 -1.52 -0.00 -0.18 -0.04 7.13 5.39 2noiA1 TRP 281 HH2 -0.39 -0.03 -0.07 -0.04 7.19 6.66 2noiA1 HIS 282 H -1.25 0.26 0.17 -0.55 8.41 7.05 2noiA1 HIS 282 HA -0.76 0.14 0.59 -0.75 4.63 3.84 2noiA1 HIS 282 HB2 -0.31 0.02 0.09 -0.04 3.26 3.02 2noiA1 HIS 282 HB3 -0.28 0.07 -0.19 -0.04 3.20 2.76 2noiA1 HIS 282 HD2 -0.21 0.03 -0.07 -0.04 6.97 6.68 2noiA1 HIS 282 HE1 -0.20 -0.04 -0.02 -0.04 7.75 7.45 2noiA1 PRO 283 HA -0.72 -0.11 0.50 -0.51 4.44 3.59 2noiA1 PRO 283 HB2 -0.11 0.22 -0.05 -0.04 2.28 2.30 2noiA1 PRO 283 HB3 -0.00 -0.19 0.01 -0.04 2.02 1.80 2noiA1 PRO 283 HG2 0.29 0.16 -0.04 -0.04 2.03 2.40 2noiA1 PRO 283 HG3 0.10 -0.07 -0.04 -0.04 2.03 1.98 2noiA1 PRO 283 HD2 -0.14 0.14 0.17 -0.04 3.68 3.81 2noiA1 PRO 283 HD3 -0.41 0.15 0.11 -0.04 3.65 3.46 2noiA1 THR 284 H -0.29 -0.05 0.18 -0.55 8.28 7.57 2noiA1 THR 284 HA -0.32 0.23 0.70 -0.75 4.39 4.24 2noiA1 THR 284 HB -0.13 -0.13 0.14 -0.04 4.32 4.15 2noiA1 THR 284 HG23 -0.10 0.00 -0.12 -0.04 1.22 0.96 2noiA1 THR 285 H -0.06 -0.09 0.08 -0.55 8.28 7.65 2noiA1 THR 285 HA -0.03 0.15 0.49 -0.75 4.39 4.24 2noiA1 THR 285 HB 0.02 -0.24 0.19 -0.04 4.32 4.25 2noiA1 THR 285 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 2noiA1 SER 286 H 0.03 -0.02 0.01 -0.55 8.46 7.92 2noiA1 SER 286 HA 0.02 0.02 0.34 -0.75 4.49 4.11 2noiA1 GLN 287 H 0.01 0.04 0.16 -0.55 8.47 8.14 2noiA1 GLN 287 HA -0.00 0.27 0.52 -0.75 4.36 4.39 2noiA1 ALA 288 H 0.04 -0.14 -0.22 -0.55 8.40 7.54 2noiA1 ALA 288 HA 0.03 0.05 0.47 -0.75 4.34 4.13 2noiA1 ALA 288 HB3 0.05 -0.02 0.02 -0.04 1.41 1.43 2noiA1 LYS 289 H 0.04 0.09 0.17 -0.55 8.42 8.17 2noiA1 LYS 289 HA 0.12 0.22 0.56 -0.75 4.32 4.46 2noiA1 GLY 290 H 0.02 -0.06 -0.18 -0.55 8.43 7.67 2noiA1 GLY 290 HA2 -0.29 0.27 0.83 -0.51 4.01 4.31 2noiA1 GLY 290 HA3 -0.21 0.02 0.26 -0.51 4.01 3.57 2noiA1 PRO 291 HA -0.27 -0.02 0.39 -0.51 4.44 4.03 2noiA1 PRO 291 HB2 -0.37 0.02 0.07 -0.04 2.28 1.95 2noiA1 PRO 291 HB3 -0.46 0.01 -0.02 -0.04 2.02 1.51 2noiA1 PRO 291 HG2 -0.79 0.03 0.04 -0.04 2.03 1.26 2noiA1 PRO 291 HG3 -2.87 0.07 -0.01 -0.04 2.03 -0.83 2noiA1 PRO 291 HD2 -0.51 0.10 0.17 -0.04 3.68 3.40 2noiA1 PRO 291 HD3 -1.07 0.19 0.17 -0.04 3.65 2.89 2noiA1 SER 292 H 0.17 0.20 0.24 -0.55 8.46 8.53 2noiA1 SER 292 HA 0.02 0.23 0.59 -0.75 4.49 4.57 2noiA1 SER 292 HB2 0.04 0.07 0.14 -0.04 3.95 4.16 2noiA1 SER 292 HB3 0.04 0.18 -0.25 -0.04 3.93 3.87 2noiA1 PRO 293 HA 0.07 0.08 0.44 -0.51 4.44 4.52 2noiA1 PRO 293 HB2 0.04 0.01 0.12 -0.04 2.28 2.41 2noiA1 PRO 293 HB3 0.05 0.09 0.12 -0.04 2.02 2.23 2noiA1 PRO 293 HG2 0.03 0.11 0.12 -0.04 2.03 2.24 2noiA1 PRO 293 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 2noiA1 PRO 293 HD2 0.04 0.11 0.23 -0.04 3.68 4.01 2noiA1 PRO 293 HD3 0.03 0.19 0.22 -0.04 3.65 4.04 2noiA1 GLN 294 H 0.07 0.12 -0.19 -0.55 8.47 7.92 2noiA1 GLN 294 HA 0.06 0.14 0.51 -0.75 4.36 4.32 2noiA1 GLN 294 HB2 0.05 0.07 0.10 -0.04 2.15 2.32 2noiA1 GLN 294 HB3 0.07 -0.04 0.11 -0.04 2.02 2.13 2noiA1 GLN 294 HG2 0.04 0.03 0.01 -0.04 2.40 2.45 2noiA1 GLN 294 HG3 0.07 -0.05 -0.21 -0.04 2.39 2.16 2noiA1 GLN 294 HE21 0.02 0.08 0.02 -0.04 6.97 7.05 2noiA1 GLN 294 HE22 0.03 -0.10 0.01 -0.04 7.69 7.59 2noiA1 THR 295 H 0.17 0.08 -0.07 -0.55 8.28 7.92 2noiA1 THR 295 HA 0.25 0.03 0.46 -0.75 4.39 4.37 2noiA1 THR 295 HB 0.76 0.07 -0.05 -0.04 4.32 5.07 2noiA1 THR 295 HG23 0.23 0.03 -0.02 -0.04 1.22 1.41 2noiA1 ASN 296 H 0.25 0.66 -0.16 -0.55 8.53 8.73 2noiA1 ASN 296 HA 0.31 0.06 0.42 -0.75 4.76 4.81 2noiA1 ASN 296 HB2 0.15 0.09 0.07 -0.04 2.88 3.16 2noiA1 ASN 296 HB3 0.18 0.01 -0.01 -0.04 2.79 2.93 2noiA1 ASN 296 HD21 0.08 -0.04 -0.22 -0.04 7.03 6.81 2noiA1 ASN 296 HD22 0.11 -0.02 -0.23 -0.04 7.74 7.56 2noiA1 LYS 297 H 0.10 0.40 -0.12 -0.55 8.42 8.25 2noiA1 LYS 297 HA 0.02 0.04 0.42 -0.75 4.32 4.05 2noiA1 LYS 297 HB2 0.03 0.06 0.19 -0.04 1.87 2.10 2noiA1 LYS 297 HB3 0.04 0.08 0.21 -0.04 1.79 2.08 2noiA1 LYS 297 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.23 2noiA1 LYS 297 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 2noiA1 GLU 298 H 0.08 0.40 -0.18 -0.55 8.60 8.35 2noiA1 GLU 298 HA 0.03 0.04 0.42 -0.75 4.29 4.03 2noiA1 GLU 298 HB2 0.10 0.04 0.18 -0.04 2.09 2.38 2noiA1 GLU 298 HB3 0.22 0.12 0.17 -0.04 1.99 2.46 2noiA1 GLU 298 HG2 0.18 0.05 -0.06 -0.04 2.34 2.47 2noiA1 GLU 298 HG3 0.07 0.02 0.08 -0.04 2.34 2.46 2noiA1 LEU 299 H -0.07 0.56 -0.07 -0.55 8.37 8.25 2noiA1 LEU 299 HA -0.96 0.02 0.33 -0.75 4.35 2.99 2noiA1 LEU 299 HB2 -1.15 0.05 0.07 -0.04 1.64 0.57 2noiA1 LEU 299 HB3 -0.40 0.07 0.08 -0.04 1.64 1.35 2noiA1 LEU 299 HG -0.36 0.01 -0.22 -0.04 1.64 1.02 2noiA1 LEU 299 HD13 -2.14 -0.00 -0.01 -0.04 0.93 -1.26 2noiA1 LEU 299 HD23 -1.12 0.00 -0.18 -0.04 0.89 -0.45 2noiA1 GLY 300 H -0.08 0.43 -0.44 -0.55 8.43 7.78 2noiA1 GLY 300 HA2 -0.00 0.04 0.42 -0.51 4.01 3.95 2noiA1 GLY 300 HA3 -0.02 0.08 0.32 -0.51 4.01 3.87 2noiA1 ASN 301 H -0.05 0.40 -0.10 -0.55 8.53 8.24 2noiA1 ASN 301 HA -0.05 0.01 0.48 -0.75 4.76 4.44 2noiA1 ASN 301 HB2 -0.01 0.12 0.23 -0.04 2.88 3.17 2noiA1 ASN 301 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.71 2noiA1 ASN 301 HD21 -0.02 -0.07 -0.05 -0.04 7.03 6.84 2noiA1 ASN 301 HD22 -0.00 -0.07 -0.08 -0.04 7.74 7.55 2noiA1 PHE 302 H -0.11 0.53 -0.16 -0.55 8.34 8.04 2noiA1 PHE 302 HA -0.28 0.01 0.38 -0.75 4.62 3.98 2noiA1 PHE 302 HB2 -0.28 -0.05 0.05 -0.04 3.15 2.83 2noiA1 PHE 302 HB3 -1.00 0.21 0.17 -0.04 3.06 2.40 2noiA1 PHE 302 HD2 -1.35 -0.00 -0.03 -0.04 7.28 5.86 2noiA1 PHE 302 HE2 -0.71 0.01 -0.04 -0.04 7.38 6.60 2noiA1 PHE 302 HZ -0.21 0.05 -0.02 -0.04 7.32 7.10 2noiA1 PHE 303 H -0.45 0.43 -0.18 -0.55 8.34 7.59 2noiA1 PHE 303 HA -1.22 0.06 0.47 -0.75 4.62 3.17 2noiA1 PHE 303 HB2 -0.39 0.12 0.07 -0.04 3.15 2.90 2noiA1 PHE 303 HB3 -0.74 -0.02 0.01 -0.04 3.06 2.27 2noiA1 PHE 303 HD2 -1.35 0.04 -0.03 -0.04 7.28 5.91 2noiA1 PHE 303 HE2 -0.81 -0.03 -0.09 -0.04 7.38 6.41 2noiA1 PHE 303 HZ -0.36 -0.04 -0.07 -0.04 7.32 6.81 2noiA1 ARG 304 H -0.17 0.35 -0.28 -0.55 8.46 7.81 2noiA1 ARG 304 HA -0.01 0.06 0.55 -0.75 4.34 4.19 2noiA1 ARG 304 HB2 -0.05 0.14 0.21 -0.04 1.90 2.16 2noiA1 ARG 304 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.73 2noiA1 ARG 304 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 2noiA1 ARG 304 HG3 -0.01 0.10 0.08 -0.04 1.67 1.80 2noiA1 ARG 304 HD2 0.04 -0.07 -0.03 -0.04 3.22 3.13 2noiA1 ARG 304 HD3 0.03 -0.09 -0.04 -0.04 3.22 3.07 2noiA1 SER 305 H -0.21 0.58 -0.05 -0.55 8.46 8.23 2noiA1 SER 305 HA -0.08 0.01 0.40 -0.75 4.49 4.07 2noiA1 SER 305 HB2 -0.10 -0.05 0.08 -0.04 3.95 3.85 2noiA1 SER 305 HB3 -0.10 -0.05 0.10 -0.04 3.93 3.84 2noiA1 LEU 306 H -0.51 0.19 -0.41 -0.55 8.37 7.10 2noiA1 LEU 306 HA -0.28 0.09 0.60 -0.75 4.35 4.01 2noiA1 LEU 306 HB2 -0.98 0.01 0.09 -0.04 1.64 0.72 2noiA1 LEU 306 HB3 -1.12 -0.04 0.19 -0.04 1.64 0.63 2noiA1 LEU 306 HG -0.61 0.02 -0.29 -0.04 1.64 0.71 2noiA1 LEU 306 HD13 -0.15 0.00 0.08 -0.04 0.93 0.82 2noiA1 LEU 306 HD23 -0.76 -0.04 -0.03 -0.04 0.89 0.02 2noiA1 TRP 307 H -0.21 0.60 0.07 -0.55 7.97 7.88 2noiA1 TRP 307 HA 0.02 0.16 0.70 -0.75 4.62 4.74 2noiA1 TRP 307 HB2 -0.19 0.08 0.11 -0.04 3.23 3.19 2noiA1 TRP 307 HB3 -0.36 -0.10 -0.04 -0.04 3.23 2.69 2noiA1 TRP 307 HD1 -0.15 0.11 -0.16 -0.04 7.22 6.98 2noiA1 TRP 307 HE1 0.04 -0.05 -0.07 -0.04 10.20 10.08 2noiA1 TRP 307 HE3 -0.34 0.04 0.05 -0.04 7.59 7.30 2noiA1 TRP 307 HZ2 0.15 -0.02 -0.09 -0.04 7.44 7.43 2noiA1 TRP 307 HZ3 -0.67 -0.01 -0.06 -0.04 7.13 6.35 2noiA1 TRP 307 HH2 -0.57 -0.02 -0.10 -0.04 7.19 6.46 2noiA1 GLY 308 H 0.12 0.55 0.04 -0.55 8.43 8.59 2noiA1 GLY 308 HA2 0.11 0.08 0.30 -0.51 4.01 3.99 2noiA1 GLY 308 HA3 0.25 0.17 0.78 -0.51 4.01 4.69 2noiA1 PRO 309 HA -0.03 0.02 0.37 -0.51 4.44 4.29 2noiA1 PRO 309 HB2 0.15 0.04 -0.02 -0.04 2.28 2.41 2noiA1 PRO 309 HB3 -0.04 0.01 0.11 -0.04 2.02 2.05 2noiA1 PRO 309 HG2 0.01 0.05 0.08 -0.04 2.03 2.12 2noiA1 PRO 309 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 2noiA1 PRO 309 HD2 0.08 0.17 0.18 -0.04 3.68 4.07 2noiA1 PRO 309 HD3 0.07 0.15 0.23 -0.04 3.65 4.06 2noiA1 TYR 310 H 0.36 0.20 -0.73 -0.55 8.29 7.57 2noiA1 TYR 310 HA 0.03 0.25 0.75 -0.75 4.56 4.84 2noiA1 TYR 310 HB2 0.28 0.05 -0.03 -0.04 3.06 3.33 2noiA1 TYR 310 HB3 0.25 -0.09 0.17 -0.04 2.98 3.27 2noiA1 TYR 310 HD2 -0.93 -0.05 -0.13 -0.04 7.15 6.00 2noiA1 TYR 310 HE2 -0.58 0.01 -0.04 -0.04 6.85 6.20 2noiA1 ALA 311 H 0.12 0.42 -0.13 -0.55 8.40 8.27 2noiA1 ALA 311 HA 0.16 -0.01 0.27 -0.75 4.34 4.01 2noiA1 ALA 311 HB3 0.14 0.05 -0.03 -0.04 1.41 1.52 2noiA1 GLY 312 H 0.05 0.43 -0.25 -0.55 8.43 8.11 2noiA1 GLY 312 HA2 -0.09 -0.02 0.40 -0.51 4.01 3.79 2noiA1 GLY 312 HA3 0.01 0.18 0.24 -0.51 4.01 3.92 2noiA1 TRP 313 H 0.54 0.28 -0.14 -0.55 7.97 8.11 2noiA1 TRP 313 HA -0.06 0.05 0.39 -0.75 4.62 4.24 2noiA1 TRP 313 HB2 0.50 0.11 0.13 -0.04 3.23 3.94 2noiA1 TRP 313 HB3 0.42 0.01 -0.00 -0.04 3.23 3.61 2noiA1 TRP 313 HD1 0.03 0.03 0.09 -0.04 7.22 7.34 2noiA1 TRP 313 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 2noiA1 TRP 313 HE3 0.21 0.06 0.03 -0.04 7.59 7.85 2noiA1 TRP 313 HZ2 0.07 0.03 -0.01 -0.04 7.44 7.49 2noiA1 TRP 313 HZ3 0.05 0.11 0.03 -0.04 7.13 7.27 2noiA1 TRP 313 HH2 0.04 0.16 0.06 -0.04 7.19 7.40 2noiA1 ALA 314 H -0.68 0.45 -0.18 -0.55 8.40 7.44 2noiA1 ALA 314 HA -1.99 0.01 0.33 -0.75 4.34 1.94 2noiA1 ALA 314 HB3 -2.80 0.03 0.03 -0.04 1.41 -1.36 2noiA1 GLN 315 H -0.55 0.62 -0.21 -0.55 8.47 7.78 2noiA1 GLN 315 HA -0.54 -0.05 0.34 -0.75 4.36 3.35 2noiA1 GLN 315 HB2 -0.24 0.03 0.08 -0.04 2.15 1.97 2noiA1 GLN 315 HB3 -0.39 0.21 0.10 -0.04 2.02 1.90 2noiA1 GLN 315 HG2 -1.26 -0.04 -0.18 -0.04 2.40 0.88 2noiA1 GLN 315 HG3 -0.69 -0.08 -0.02 -0.04 2.39 1.56 2noiA1 GLN 315 HE21 -0.19 0.47 0.03 -0.04 6.97 7.23 2noiA1 GLN 315 HE22 -0.50 -0.16 -0.04 -0.04 7.69 6.95 2noiA1 ALA 316 H -0.34 0.44 -0.31 -0.55 8.40 7.65 2noiA1 ALA 316 HA -0.17 -0.02 0.32 -0.75 4.34 3.71 2noiA1 ALA 316 HB3 -0.16 0.06 -0.00 -0.04 1.41 1.26 2noiA1 VAL 317 H -0.25 0.41 -0.27 -0.55 8.24 7.58 2noiA1 VAL 317 HA -0.03 0.03 0.38 -0.75 4.13 3.75 2noiA1 VAL 317 HB -0.15 0.14 0.16 -0.04 2.12 2.22 2noiA1 VAL 317 HG13 -0.35 0.00 -0.09 -0.04 0.97 0.50 2noiA1 VAL 317 HG23 0.07 0.02 0.05 -0.04 0.95 1.05 2noiA1 LEU 318 H -0.30 0.42 -0.12 -0.55 8.37 7.82 2noiA1 LEU 318 HA -0.19 0.01 0.34 -0.75 4.35 3.75 2noiA1 LEU 318 HB2 -0.20 0.10 0.11 -0.04 1.64 1.62 2noiA1 LEU 318 HB3 -0.01 -0.04 -0.11 -0.04 1.64 1.44 2noiA1 LEU 318 HG 0.09 -0.02 -0.04 -0.04 1.64 1.63 2noiA1 LEU 318 HD13 -0.11 0.00 -0.09 -0.04 0.93 0.70 2noiA1 LEU 318 HD23 0.49 -0.02 -0.09 -0.04 0.89 1.23 2noiA1 PHE 319 H -0.05 0.56 -0.23 -0.55 8.34 8.07 2noiA1 PHE 319 HA -0.14 -0.04 0.39 -0.75 4.62 4.08 2noiA1 PHE 319 HB2 -0.11 0.17 0.13 -0.04 3.15 3.30 2noiA1 PHE 319 HB3 -0.01 0.01 -0.06 -0.04 3.06 2.96 2noiA1 PHE 319 HD2 -0.24 0.05 -0.10 -0.04 7.28 6.95 2noiA1 PHE 319 HE2 -0.29 -0.05 -0.14 -0.04 7.38 6.86 2noiA1 PHE 319 HZ -0.08 -0.21 -0.03 -0.04 7.32 6.96 2noiA1 SER 320 H -0.00 0.47 -0.24 -0.55 8.46 8.14 2noiA1 SER 320 HA 0.01 0.04 0.45 -0.75 4.49 4.24 2noiA1 SER 320 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 2noiA1 SER 320 HB3 -0.04 0.13 0.17 -0.04 3.93 4.15 2noiA1 ALA 321 H -0.43 0.52 -0.03 -0.55 8.40 7.91 2noiA1 ALA 321 HA -2.67 -0.00 0.35 -0.75 4.34 1.27 2noiA1 ALA 321 HB3 -0.70 0.01 0.05 -0.04 1.41 0.73 2noiA1 ASP 322 H -0.14 0.23 -1.04 -0.55 8.40 6.91 2noiA1 ASP 322 HA -0.02 0.06 0.72 -0.75 4.63 4.64 2noiA1 ASP 322 HB2 0.07 0.15 0.04 -0.04 2.71 2.93 2noiA1 ASP 322 HB3 0.19 0.06 0.18 -0.04 2.70 3.09 2noiA1 LEU 323 H -0.04 0.23 -0.43 -0.55 8.37 7.59 2noiA1 LEU 323 HA 0.02 0.08 0.44 -0.75 4.35 4.13 2noiA1 LEU 323 HB2 0.04 0.20 -0.02 -0.04 1.64 1.82 2noiA1 LEU 323 HB3 0.05 -0.11 0.06 -0.04 1.64 1.59 2noiA1 LEU 323 HG 0.02 0.27 -0.32 -0.04 1.64 1.56 2noiA1 LEU 323 HD13 0.04 -0.03 -0.00 -0.04 0.93 0.89 2noiA1 LEU 323 HD23 -0.03 -0.02 0.13 -0.04 0.89 0.93