============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 9 1.000 -28.215 42.504 -1.633 -99.200 -91.000 TYR 16 0.840 -17.476 45.549 5.440 -99.200 -91.000 PHE 34 1.000 -35.454 31.248 -13.520 -99.200 -91.000 TYR 47 0.840 -33.816 48.505 -2.510 -99.200 -91.000 HIS 50 0.900 -26.012 45.372 6.900 -99.200 -91.000 TRP 64 1.040 -38.486 42.928 3.878 -99.200 -91.000 TRP6 64 1.020 -36.275 42.872 3.071 -99.200 -91.000 TYR 94 0.840 -29.097 34.234 5.875 -99.200 -91.000 TYR 112 0.840 -35.399 25.657 7.301 -99.200 -91.000 HIS 115 0.900 -20.718 31.737 4.412 -99.200 -91.000 TYR 116 0.840 -24.105 30.741 -4.695 -99.200 -91.000 TYR 118 0.840 -16.225 35.873 1.634 -99.200 -91.000 TRP 138 1.040 1.534 34.589 9.888 -99.200 -91.000 TRP6 138 1.020 -0.184 35.147 8.381 -99.200 -91.000 PHE 139 1.000 0.321 41.849 17.260 -99.200 -91.000 PHE 140 1.000 -3.525 36.514 12.643 -99.200 -91.000 TYR 145 0.840 -17.226 42.735 11.849 -99.200 -91.000 PHE 147 1.000 -14.146 39.312 7.806 -99.200 -91.000 HIS 172 0.900 -9.784 47.157 12.810 -99.200 -91.000 PHE 179 1.000 -7.372 50.794 10.577 -99.200 -91.000 PHE 182 1.000 -6.332 50.372 17.115 -99.200 -91.000 PHE 213 1.000 0.972 56.842 10.465 -99.200 -91.000 PHE 225 1.000 -14.532 40.881 -1.129 -99.200 -91.000 HIS 230 0.900 -10.819 51.631 -9.332 -99.200 -91.000 TRP 246 1.040 -16.653 35.254 -11.339 -99.200 -91.000 TRP6 246 1.020 -16.850 37.523 -11.943 -99.200 -91.000 TYR 247 0.840 -9.611 35.125 -12.457 -99.200 -91.000 TRP 248 1.040 -12.145 42.038 -14.415 -99.200 -91.000 TRP6 248 1.020 -11.547 42.358 -16.682 -99.200 -91.000 TRP 257 1.040 -23.110 38.296 -15.017 -99.200 -91.000 TRP6 257 1.020 -22.291 39.525 -13.201 -99.200 -91.000 TYR 261 0.840 -21.781 44.938 -11.643 -99.200 -91.000 PHE 262 1.000 -17.530 49.567 -17.510 -99.200 -91.000 TYR 275 0.840 -26.968 36.972 -13.208 -99.200 -91.000 TYR 281 0.840 -35.291 30.987 -4.044 -99.200 -91.000 PHE 306 1.000 -21.908 34.960 -13.783 -99.200 -91.000 TYR 307 0.840 -19.543 32.799 -7.850 -99.200 -91.000 TYR 311 0.840 -20.685 19.483 -3.212 -99.200 -91.000 HIS 319 0.900 -17.516 28.518 -4.437 -99.200 -91.000 TYR 321 0.840 -10.421 30.736 -9.507 -99.200 -91.000 TRP 334 1.040 -12.104 48.365 -13.424 -99.200 -91.000 TRP6 334 1.020 -12.772 48.480 -11.159 -99.200 -91.000 TYR 336 0.840 -7.189 46.396 -10.502 -99.200 -91.000 TYR 337 0.840 -7.927 40.013 -9.125 -99.200 -91.000 PHE 349 1.000 -15.409 26.831 0.554 -99.200 -91.000 TRP 360 1.040 -21.222 17.094 7.101 -99.200 -91.000 TRP6 360 1.020 -19.315 18.322 6.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i09B1 GLY 0 HA2 -0.01 -0.13 0.22 -0.51 4.01 3.58 3i09B1 GLY 0 HA3 -0.02 -0.13 0.24 -0.51 4.01 3.59 3i09B1 ALA 25 H -0.01 0.04 0.09 -0.55 8.40 7.98 3i09B1 ALA 25 HA -0.00 0.10 0.44 -0.75 4.34 4.13 3i09B1 ALA 25 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 3i09B1 ASP 26 H -0.01 -0.01 -0.06 -0.55 8.40 7.78 3i09B1 ASP 26 HA -0.00 0.20 0.72 -0.75 4.63 4.80 3i09B1 ASP 26 HB2 -0.01 -0.04 0.01 -0.04 2.71 2.63 3i09B1 ASP 26 HB3 -0.01 0.01 0.04 -0.04 2.70 2.71 3i09B1 SER 27 H -0.01 0.09 -0.23 -0.55 8.46 7.76 3i09B1 SER 27 HA -0.01 0.31 0.80 -0.75 4.49 4.84 3i09B1 SER 27 HB2 -0.02 0.06 -0.15 -0.04 3.95 3.79 3i09B1 SER 27 HB3 -0.02 -0.08 -0.31 -0.04 3.93 3.48 3i09B1 VAL 28 H -0.01 0.64 0.19 -0.55 8.24 8.51 3i09B1 VAL 28 HA 0.01 0.22 0.75 -0.75 4.13 4.36 3i09B1 VAL 28 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 3i09B1 VAL 28 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.85 3i09B1 VAL 28 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 3i09B1 LYS 29 H -0.03 0.35 0.18 -0.55 8.42 8.36 3i09B1 LYS 29 HA -0.09 0.00 1.05 -0.75 4.32 4.53 3i09B1 LYS 29 HB2 -0.10 0.00 -0.08 -0.04 1.87 1.65 3i09B1 LYS 29 HB3 -0.10 0.00 0.04 -0.04 1.79 1.68 3i09B1 LYS 29 HG2 -0.30 -0.14 -0.38 -0.04 1.46 0.59 3i09B1 LYS 29 HG3 -0.22 0.05 -0.12 -0.04 1.46 1.13 3i09B1 LYS 29 HD2 -0.24 0.17 -0.16 -0.04 1.69 1.42 3i09B1 LYS 29 HD3 -0.42 -0.16 -0.14 -0.04 1.68 0.91 3i09B1 LYS 29 HE2 -0.15 -0.11 -0.14 -0.04 2.99 2.56 3i09B1 LYS 29 HE3 -0.11 0.00 -0.10 -0.04 2.99 2.74 3i09B1 ILE 30 H -0.13 0.80 0.42 -0.55 8.25 8.79 3i09B1 ILE 30 HA -0.16 0.20 1.02 -0.75 4.18 4.48 3i09B1 ILE 30 HB -0.11 -0.00 0.12 -0.04 1.89 1.85 3i09B1 ILE 30 HG12 -0.21 0.03 -0.10 -0.04 1.49 1.16 3i09B1 ILE 30 HG13 -0.08 0.00 -0.28 -0.04 1.21 0.82 3i09B1 ILE 30 HG23 -0.13 -0.02 -0.18 -0.04 0.93 0.56 3i09B1 ILE 30 HD13 -0.08 0.00 -0.11 -0.04 0.88 0.65 3i09B1 GLY 31 H -0.09 0.82 0.43 -0.55 8.43 9.05 3i09B1 GLY 31 HA2 -0.41 0.26 1.01 -0.51 4.01 4.37 3i09B1 GLY 31 HA3 -0.35 -0.03 0.30 -0.51 4.01 3.43 3i09B1 PHE 32 H 0.28 0.49 0.33 -0.55 8.34 8.89 3i09B1 PHE 32 HA 0.14 0.32 1.02 -0.75 4.62 5.34 3i09B1 PHE 32 HB2 0.04 0.09 -0.09 -0.04 3.15 3.15 3i09B1 PHE 32 HB3 0.13 -0.02 0.17 -0.04 3.06 3.31 3i09B1 PHE 32 HD2 0.04 0.12 -0.08 -0.04 7.28 7.31 3i09B1 PHE 32 HE2 0.01 0.00 -0.22 -0.04 7.38 7.13 3i09B1 PHE 32 HZ 0.01 -0.16 -0.14 -0.04 7.32 6.99 3i09B1 ILE 33 H 0.03 0.61 0.28 -0.55 8.25 8.61 3i09B1 ILE 33 HA -0.09 0.27 1.14 -0.75 4.18 4.74 3i09B1 ILE 33 HB 0.06 0.01 0.10 -0.04 1.89 2.03 3i09B1 ILE 33 HG12 -0.06 0.03 -0.19 -0.04 1.49 1.22 3i09B1 ILE 33 HG13 0.31 0.03 -0.37 -0.04 1.21 1.13 3i09B1 ILE 33 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.74 3i09B1 ILE 33 HD13 -0.37 0.01 -0.13 -0.04 0.88 0.35 3i09B1 THR 34 H -0.40 0.57 0.37 -0.55 8.28 8.28 3i09B1 THR 34 HA -0.35 0.15 0.71 -0.75 4.39 4.15 3i09B1 THR 34 HB -0.83 0.18 -0.20 -0.04 4.32 3.43 3i09B1 THR 34 HG23 -0.27 0.04 -0.13 -0.04 1.22 0.82 3i09B1 ASP 35 H -0.20 0.09 0.12 -0.55 8.40 7.87 3i09B1 ASP 35 HA -0.26 0.07 0.68 -0.75 4.63 4.36 3i09B1 ASP 35 HB2 0.24 0.01 -0.02 -0.04 2.71 2.90 3i09B1 ASP 35 HB3 0.15 -0.01 -0.00 -0.04 2.70 2.80 3i09B1 SER 37 HA 0.02 0.07 0.31 -0.75 4.49 4.13 3i09B1 SER 37 HB2 0.02 0.09 0.08 -0.04 3.95 4.10 3i09B1 SER 37 HB3 0.02 0.06 0.12 -0.04 3.93 4.09 3i09B1 GLY 38 H 0.02 -0.04 -0.21 -0.55 8.43 7.65 3i09B1 GLY 38 HA2 -0.00 0.37 0.77 -0.51 4.01 4.63 3i09B1 GLY 38 HA3 -0.02 -0.08 0.30 -0.51 4.01 3.71 3i09B1 LEU 39 H -0.12 0.20 0.13 -0.55 8.37 8.03 3i09B1 LEU 39 HA -0.02 0.24 0.30 -0.75 4.35 4.12 3i09B1 LEU 39 HB2 -0.07 -0.08 0.25 -0.04 1.64 1.71 3i09B1 LEU 39 HB3 -0.11 0.17 0.18 -0.04 1.64 1.83 3i09B1 LEU 39 HG -1.05 -0.04 -0.23 -0.04 1.64 0.27 3i09B1 LEU 39 HD13 -0.13 -0.03 0.11 -0.04 0.93 0.84 3i09B1 LEU 39 HD23 -0.59 -0.01 0.01 -0.04 0.89 0.26 3i09B1 TYR 40 H -0.02 0.05 -0.46 -0.55 8.29 7.30 3i09B1 TYR 40 HA 0.07 0.18 0.93 -0.75 4.56 4.99 3i09B1 TYR 40 HB2 0.06 -0.02 -0.00 -0.04 3.06 3.06 3i09B1 TYR 40 HB3 0.04 0.02 0.15 -0.04 2.98 3.15 3i09B1 TYR 40 HD2 0.11 0.04 -0.06 -0.04 7.15 7.20 3i09B1 TYR 40 HE2 0.13 -0.02 -0.24 -0.04 6.85 6.68 3i09B1 ALA 41 H 0.09 0.58 -0.13 -0.55 8.40 8.39 3i09B1 ALA 41 HA 0.08 0.18 0.37 -0.75 4.34 4.21 3i09B1 ALA 41 HB3 0.05 0.02 0.16 -0.04 1.41 1.60 3i09B1 ASP 42 H 0.11 0.11 -0.20 -0.55 8.40 7.88 3i09B1 ASP 42 HA 0.10 0.16 0.25 -0.75 4.63 4.39 3i09B1 ASP 42 HB2 0.15 -0.09 -0.01 -0.04 2.71 2.72 3i09B1 ASP 42 HB3 0.16 0.05 -0.07 -0.04 2.70 2.80 3i09B1 ILE 43 H 0.10 0.06 -0.30 -0.55 8.25 7.56 3i09B1 ILE 43 HA 0.05 0.07 0.48 -0.75 4.18 4.02 3i09B1 ILE 43 HB -0.51 -0.03 0.12 -0.04 1.89 1.43 3i09B1 ILE 43 HG12 0.09 -0.03 0.05 -0.04 1.49 1.57 3i09B1 ILE 43 HG13 -0.13 0.05 -0.15 -0.04 1.21 0.94 3i09B1 ILE 43 HG23 0.20 -0.02 0.02 -0.04 0.93 1.09 3i09B1 ILE 43 HD13 -0.17 -0.02 0.05 -0.04 0.88 0.70 3i09B1 ASP 44 H 0.06 0.26 -0.57 -0.55 8.40 7.60 3i09B1 ASP 44 HA 0.06 0.09 0.52 -0.75 4.63 4.55 3i09B1 ASP 44 HB2 -0.02 0.03 -0.17 -0.04 2.71 2.51 3i09B1 ASP 44 HB3 0.06 -0.10 0.17 -0.04 2.70 2.79 3i09B1 GLY 45 H 0.10 -0.00 0.13 -0.55 8.43 8.11 3i09B1 GLY 45 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 3i09B1 GLY 45 HA3 0.07 0.19 0.41 -0.51 4.01 4.17 3i09B1 GLN 46 H 0.05 0.19 0.15 -0.55 8.47 8.31 3i09B1 GLN 46 HA 0.01 0.00 0.39 -0.75 4.36 4.01 3i09B1 GLN 46 HB2 -0.01 0.00 0.10 -0.04 2.15 2.21 3i09B1 GLN 46 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 3i09B1 GLN 46 HG2 -0.04 0.00 -0.02 -0.04 2.40 2.30 3i09B1 GLN 46 HG3 -0.05 0.00 -0.20 -0.04 2.39 2.10 3i09B1 GLN 46 HE21 -0.14 0.04 -0.03 -0.04 6.97 6.81 3i09B1 GLN 46 HE22 -0.09 0.01 -0.04 -0.04 7.69 7.54 3i09B1 GLY 47 H 0.08 0.25 -0.10 -0.55 8.43 8.11 3i09B1 GLY 47 HA2 0.04 0.12 0.39 -0.51 4.01 4.05 3i09B1 GLY 47 HA3 0.20 0.11 0.25 -0.51 4.01 4.06 3i09B1 GLY 48 H 0.14 0.42 -0.50 -0.55 8.43 7.94 3i09B1 GLY 48 HA2 0.02 0.05 0.39 -0.51 4.01 3.95 3i09B1 GLY 48 HA3 0.08 -0.06 0.10 -0.51 4.01 3.63 3i09B1 LEU 49 H 0.12 0.32 -0.27 -0.55 8.37 7.99 3i09B1 LEU 49 HA -0.25 0.06 0.38 -0.75 4.35 3.78 3i09B1 LEU 49 HB2 0.16 -0.08 0.00 -0.04 1.64 1.68 3i09B1 LEU 49 HB3 -0.05 0.12 0.14 -0.04 1.64 1.81 3i09B1 LEU 49 HG -0.18 0.05 -0.26 -0.04 1.64 1.20 3i09B1 LEU 49 HD13 0.00 0.00 -0.07 -0.04 0.93 0.82 3i09B1 LEU 49 HD23 -0.81 -0.01 -0.08 -0.04 0.89 -0.05 3i09B1 GLU 50 H -0.03 0.50 -0.12 -0.55 8.60 8.40 3i09B1 GLU 50 HA -0.07 0.00 0.40 -0.75 4.29 3.87 3i09B1 GLU 50 HB2 -0.10 -0.02 0.11 -0.04 2.09 2.04 3i09B1 GLU 50 HB3 -0.07 0.10 0.13 -0.04 1.99 2.12 3i09B1 GLU 50 HG2 -0.12 0.00 0.05 -0.04 2.34 2.22 3i09B1 GLU 50 HG3 -0.23 0.01 0.01 -0.04 2.34 2.09 3i09B1 ALA 51 H 0.10 0.43 -0.25 -0.55 8.40 8.14 3i09B1 ALA 51 HA 0.33 0.06 0.40 -0.75 4.34 4.38 3i09B1 ALA 51 HB3 0.30 -0.02 0.10 -0.04 1.41 1.75 3i09B1 ILE 52 H -0.12 0.40 -0.22 -0.55 8.25 7.76 3i09B1 ILE 52 HA -0.16 0.05 0.38 -0.75 4.18 3.70 3i09B1 ILE 52 HB -0.27 0.04 0.10 -0.04 1.89 1.72 3i09B1 ILE 52 HG12 -0.32 0.07 -0.07 -0.04 1.49 1.14 3i09B1 ILE 52 HG13 -0.39 0.00 -0.07 -0.04 1.21 0.71 3i09B1 ILE 52 HG23 -0.16 -0.01 -0.20 -0.04 0.93 0.52 3i09B1 ILE 52 HD13 -1.01 -0.05 -0.13 -0.04 0.88 -0.36 3i09B1 LYS 53 H -0.06 0.47 -0.19 -0.55 8.42 8.08 3i09B1 LYS 53 HA -0.05 0.00 0.26 -0.75 4.32 3.78 3i09B1 LYS 53 HB2 -0.04 0.07 0.15 -0.04 1.87 2.01 3i09B1 LYS 53 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.80 3i09B1 LYS 53 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.33 3i09B1 LYS 53 HG3 -0.06 0.14 0.00 -0.04 1.46 1.50 3i09B1 LYS 53 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 3i09B1 LYS 53 HD3 -0.06 -0.03 -0.05 -0.04 1.68 1.50 3i09B1 LYS 53 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 3i09B1 LYS 53 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 3i09B1 ALA 55 HA -0.65 -0.11 0.34 -0.75 4.34 3.16 3i09B1 ALA 55 HB3 -0.67 -0.01 0.10 -0.04 1.41 0.79 3i09B1 VAL 56 H -0.10 0.60 -0.66 -0.55 8.24 7.52 3i09B1 VAL 56 HA -0.03 0.03 0.47 -0.75 4.13 3.84 3i09B1 VAL 56 HB -0.04 0.10 0.12 -0.04 2.12 2.25 3i09B1 VAL 56 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 3i09B1 VAL 56 HG23 -0.09 0.03 -0.09 -0.04 0.95 0.77 3i09B1 ALA 57 H 0.01 0.71 0.30 -0.55 8.40 8.87 3i09B1 ALA 57 HA 0.03 0.03 0.42 -0.75 4.34 4.07 3i09B1 ALA 57 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 3i09B1 ASP 58 H 0.07 0.17 -0.27 -0.55 8.40 7.83 3i09B1 ASP 58 HA 0.07 0.05 0.37 -0.75 4.63 4.37 3i09B1 ASP 58 HB2 0.17 0.10 0.08 -0.04 2.71 3.03 3i09B1 ASP 58 HB3 0.18 -0.03 0.03 -0.04 2.70 2.85 3i09B1 PHE 59 H 0.17 0.40 -0.33 -0.55 8.34 8.02 3i09B1 PHE 59 HA 0.01 0.03 0.48 -0.75 4.62 4.38 3i09B1 PHE 59 HB2 -0.05 0.09 0.12 -0.04 3.15 3.27 3i09B1 PHE 59 HB3 -0.03 0.01 0.09 -0.04 3.06 3.09 3i09B1 PHE 59 HD2 -0.02 0.04 -0.02 -0.04 7.28 7.24 3i09B1 PHE 59 HE2 -0.02 -0.03 0.02 -0.04 7.38 7.31 3i09B1 PHE 59 HZ -0.03 0.02 -0.10 -0.04 7.32 7.17 3i09B1 GLY 60 H 0.09 0.30 -0.42 -0.55 8.43 7.85 3i09B1 GLY 60 HA2 0.00 0.01 0.28 -0.51 4.01 3.80 3i09B1 GLY 60 HA3 -0.02 0.14 0.85 -0.51 4.01 4.48 3i09B1 GLY 61 H 0.12 0.44 0.12 -0.55 8.43 8.57 3i09B1 GLY 61 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 3i09B1 GLY 61 HA3 0.03 0.04 0.39 -0.51 4.01 3.97 3i09B1 LYS 62 H 0.12 0.25 -0.52 -0.55 8.42 7.71 3i09B1 LYS 62 HA 0.05 0.15 0.58 -0.75 4.32 4.36 3i09B1 LYS 62 HB2 0.04 -0.03 -0.47 -0.04 1.87 1.36 3i09B1 LYS 62 HB3 0.03 0.03 -0.34 -0.04 1.79 1.46 3i09B1 LYS 62 HG2 0.04 0.13 -0.23 -0.04 1.46 1.35 3i09B1 LYS 62 HG3 0.04 -0.09 -0.34 -0.04 1.46 1.03 3i09B1 LYS 62 HD2 0.02 0.02 -0.25 -0.04 1.69 1.43 3i09B1 LYS 62 HD3 0.01 0.02 -0.16 -0.04 1.68 1.52 3i09B1 LYS 62 HE2 0.01 -0.07 -0.10 -0.04 2.99 2.79 3i09B1 LYS 62 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 3i09B1 VAL 63 H 0.05 0.69 0.12 -0.55 8.24 8.56 3i09B1 VAL 63 HA 0.22 0.12 0.58 -0.75 4.13 4.29 3i09B1 VAL 63 HB 0.04 0.04 -0.12 -0.04 2.12 2.05 3i09B1 VAL 63 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 3i09B1 VAL 63 HG23 0.08 0.02 -0.05 -0.04 0.95 0.97 3i09B1 ASN 64 H 0.08 0.19 0.07 -0.55 8.53 8.32 3i09B1 ASN 64 HA 0.02 0.04 0.32 -0.75 4.76 4.39 3i09B1 ASN 64 HB2 0.01 0.14 -0.19 -0.04 2.88 2.80 3i09B1 ASN 64 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 3i09B1 ASN 64 HD21 -0.01 0.29 -0.07 -0.04 7.03 7.20 3i09B1 ASN 64 HD22 -0.01 -0.03 -0.32 -0.04 7.74 7.34 3i09B1 GLY 65 H 0.03 0.03 -0.36 -0.55 8.43 7.58 3i09B1 GLY 65 HA2 0.01 -0.03 0.19 -0.51 4.01 3.67 3i09B1 GLY 65 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 3i09B1 LYS 66 H 0.02 0.47 -0.48 -0.55 8.42 7.88 3i09B1 LYS 66 HA 0.01 0.20 0.70 -0.75 4.32 4.47 3i09B1 LYS 66 HB2 0.01 0.06 -0.05 -0.04 1.87 1.84 3i09B1 LYS 66 HB3 0.01 -0.07 0.02 -0.04 1.79 1.71 3i09B1 LYS 66 HG2 0.00 -0.03 -0.25 -0.04 1.46 1.15 3i09B1 LYS 66 HG3 0.00 0.05 -0.09 -0.04 1.46 1.38 3i09B1 LYS 66 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.50 3i09B1 LYS 66 HD3 0.00 -0.08 -0.21 -0.04 1.68 1.35 3i09B1 LYS 66 HE2 -0.00 -0.07 -0.67 -0.04 2.99 2.21 3i09B1 LYS 66 HE3 0.00 0.06 -0.25 -0.04 2.99 2.75 3i09B1 PRO 67 HA 0.01 0.15 0.59 -0.51 4.44 4.69 3i09B1 PRO 67 HB2 -0.00 -0.04 0.03 -0.04 2.28 2.23 3i09B1 PRO 67 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 3i09B1 PRO 67 HG2 -0.00 -0.00 0.12 -0.04 2.03 2.11 3i09B1 PRO 67 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 3i09B1 PRO 67 HD2 0.00 0.36 0.34 -0.04 3.68 4.34 3i09B1 PRO 67 HD3 0.01 0.23 0.33 -0.04 3.65 4.17 3i09B1 ILE 68 H 0.01 0.63 0.33 -0.55 8.25 8.67 3i09B1 ILE 68 HA -0.01 0.25 0.95 -0.75 4.18 4.61 3i09B1 ILE 68 HB -0.00 -0.03 -0.01 -0.04 1.89 1.81 3i09B1 ILE 68 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.36 3i09B1 ILE 68 HG13 0.02 0.01 -0.22 -0.04 1.21 0.97 3i09B1 ILE 68 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 3i09B1 ILE 68 HD13 -0.01 -0.02 -0.31 -0.04 0.88 0.49 3i09B1 GLU 69 H -0.04 0.67 0.29 -0.55 8.60 8.97 3i09B1 GLU 69 HA -0.04 0.16 0.94 -0.75 4.29 4.60 3i09B1 GLU 69 HB2 -0.07 -0.01 -0.02 -0.04 2.09 1.94 3i09B1 GLU 69 HB3 -0.08 -0.02 -0.11 -0.04 1.99 1.74 3i09B1 GLU 69 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.23 3i09B1 GLU 69 HG3 -0.03 0.04 -0.30 -0.04 2.34 2.00 3i09B1 VAL 70 H -0.04 0.19 0.15 -0.55 8.24 8.00 3i09B1 VAL 70 HA -0.10 0.36 1.06 -0.75 4.13 4.69 3i09B1 VAL 70 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 3i09B1 VAL 70 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.75 3i09B1 VAL 70 HG23 -0.06 0.01 -0.20 -0.04 0.95 0.66 3i09B1 VAL 71 H -0.25 0.65 0.43 -0.55 8.24 8.52 3i09B1 VAL 71 HA -0.13 0.16 0.88 -0.75 4.13 4.29 3i09B1 VAL 71 HB -0.51 -0.03 0.09 -0.04 2.12 1.63 3i09B1 VAL 71 HG13 -0.28 0.02 -0.16 -0.04 0.97 0.50 3i09B1 VAL 71 HG23 -1.49 0.00 -0.10 -0.04 0.95 -0.68 3i09B1 TYR 72 H -0.27 0.29 0.24 -0.55 8.29 8.00 3i09B1 TYR 72 HA 0.37 0.19 0.83 -0.75 4.56 5.20 3i09B1 TYR 72 HB2 0.20 -0.07 0.11 -0.04 3.06 3.26 3i09B1 TYR 72 HB3 0.20 0.08 -0.16 -0.04 2.98 3.06 3i09B1 TYR 72 HD2 0.07 -0.01 -0.30 -0.04 7.15 6.86 3i09B1 TYR 72 HE2 0.04 0.02 -0.05 -0.04 6.85 6.82 3i09B1 ALA 73 H 0.31 0.49 0.39 -0.55 8.40 9.04 3i09B1 ALA 73 HA 0.10 0.13 0.70 -0.75 4.34 4.51 3i09B1 ALA 73 HB3 -0.04 0.03 -0.11 -0.04 1.41 1.25 3i09B1 ASP 74 H 0.04 0.25 0.15 -0.55 8.40 8.29 3i09B1 ASP 74 HA -0.11 0.21 0.95 -0.75 4.63 4.93 3i09B1 ASP 74 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 3i09B1 ASP 74 HB3 0.02 0.08 0.24 -0.04 2.70 2.99 3i09B1 HIS 75 H -0.36 0.48 0.18 -0.55 8.41 8.17 3i09B1 HIS 75 HA -0.06 0.26 0.63 -0.75 4.63 4.72 3i09B1 HIS 75 HB2 -0.05 0.01 0.09 -0.04 3.26 3.27 3i09B1 HIS 75 HB3 -0.07 0.12 -0.05 -0.04 3.20 3.16 3i09B1 HIS 75 HD2 -0.04 0.18 -0.26 -0.04 6.97 6.81 3i09B1 HIS 75 HE1 0.08 -0.09 -0.16 -0.04 7.75 7.54 3i09B1 GLN 76 H 0.02 0.09 -0.23 -0.55 8.47 7.80 3i09B1 GLN 76 HA 0.06 0.00 0.25 -0.75 4.36 3.92 3i09B1 GLN 76 HB2 0.04 0.12 -0.13 -0.04 2.15 2.14 3i09B1 GLN 76 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 3i09B1 GLN 76 HG2 0.02 -0.00 -0.00 -0.04 2.40 2.37 3i09B1 GLN 76 HG3 0.02 0.09 -0.23 -0.04 2.39 2.23 3i09B1 GLN 76 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 3i09B1 GLN 76 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3i09B1 ASN 77 H 0.70 -0.04 -0.46 -0.55 8.53 8.18 3i09B1 ASN 77 HA -0.01 -0.07 0.12 -0.75 4.76 4.04 3i09B1 ASN 77 HB2 0.01 0.29 -0.05 -0.04 2.88 3.09 3i09B1 ASN 77 HB3 -0.04 -0.03 0.18 -0.04 2.79 2.86 3i09B1 ASN 77 HD21 -0.01 -0.21 -0.07 -0.04 7.03 6.69 3i09B1 ASN 77 HD22 -0.01 0.21 -0.15 -0.04 7.74 7.75 3i09B1 LYS 78 H -0.01 0.55 -0.25 -0.55 8.42 8.15 3i09B1 LYS 78 HA -0.06 0.17 0.91 -0.75 4.32 4.58 3i09B1 LYS 78 HB2 -0.02 0.01 0.18 -0.04 1.87 1.99 3i09B1 LYS 78 HB3 -0.03 -0.09 0.07 -0.04 1.79 1.70 3i09B1 LYS 78 HG2 0.00 0.15 -0.30 -0.04 1.46 1.27 3i09B1 LYS 78 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 3i09B1 LYS 78 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3i09B1 LYS 78 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 3i09B1 LYS 78 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 3i09B1 LYS 78 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3i09B1 ALA 79 H -0.07 0.26 0.05 -0.55 8.40 8.10 3i09B1 ALA 79 HA -0.12 0.04 0.36 -0.75 4.34 3.88 3i09B1 ALA 79 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.32 3i09B1 ASP 80 H -0.05 0.09 -0.19 -0.55 8.40 7.70 3i09B1 ASP 80 HA -0.05 0.00 0.42 -0.75 4.63 4.24 3i09B1 ASP 80 HB2 -0.04 0.00 0.04 -0.04 2.71 2.67 3i09B1 ASP 80 HB3 -0.04 0.09 -0.06 -0.04 2.70 2.65 3i09B1 ILE 81 H -0.05 0.12 -0.19 -0.55 8.25 7.58 3i09B1 ILE 81 HA -0.07 0.11 0.47 -0.75 4.18 3.94 3i09B1 ILE 81 HB -0.02 0.14 0.20 -0.04 1.89 2.17 3i09B1 ILE 81 HG12 -0.04 0.05 0.02 -0.04 1.49 1.47 3i09B1 ILE 81 HG13 -0.03 -0.13 0.04 -0.04 1.21 1.04 3i09B1 ILE 81 HG23 -0.04 0.02 -0.09 -0.04 0.93 0.77 3i09B1 ILE 81 HD13 -0.01 0.04 -0.02 -0.04 0.88 0.86 3i09B1 ALA 82 H -0.07 0.39 -0.11 -0.55 8.40 8.07 3i09B1 ALA 82 HA -0.08 0.03 0.32 -0.75 4.34 3.85 3i09B1 ALA 82 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 3i09B1 ALA 83 H -0.09 0.46 -0.14 -0.55 8.40 8.07 3i09B1 ALA 83 HA -0.12 0.11 0.34 -0.75 4.34 3.91 3i09B1 ALA 83 HB3 -0.08 0.00 0.12 -0.04 1.41 1.41 3i09B1 SER 84 H -0.11 0.47 -0.18 -0.55 8.46 8.09 3i09B1 SER 84 HA -0.10 0.00 0.42 -0.75 4.49 4.05 3i09B1 SER 84 HB2 -0.08 0.00 0.10 -0.04 3.95 3.93 3i09B1 SER 84 HB3 -0.11 0.00 0.19 -0.04 3.93 3.97 3i09B1 LYS 85 H -0.24 0.58 -0.12 -0.55 8.42 8.09 3i09B1 LYS 85 HA -0.46 0.00 0.37 -0.75 4.32 3.48 3i09B1 LYS 85 HB2 -0.38 0.00 0.05 -0.04 1.87 1.50 3i09B1 LYS 85 HB3 -0.52 0.00 0.05 -0.04 1.79 1.28 3i09B1 LYS 85 HG2 -0.81 -0.08 -0.14 -0.04 1.46 0.40 3i09B1 LYS 85 HG3 -2.28 0.03 -0.29 -0.04 1.46 -1.12 3i09B1 LYS 85 HD2 -0.67 0.04 -0.09 -0.04 1.69 0.92 3i09B1 LYS 85 HD3 -0.95 -0.01 0.02 -0.04 1.68 0.70 3i09B1 LYS 85 HE2 -0.28 0.00 -0.03 -0.04 2.99 2.64 3i09B1 LYS 85 HE3 -0.20 0.00 -0.03 -0.04 2.99 2.72 3i09B1 ALA 86 H -0.30 0.48 -0.24 -0.55 8.40 7.80 3i09B1 ALA 86 HA -0.14 0.05 0.30 -0.75 4.34 3.79 3i09B1 ALA 86 HB3 -0.11 0.03 -0.02 -0.04 1.41 1.27 3i09B1 ARG 87 H -0.14 0.44 -0.20 -0.55 8.46 8.01 3i09B1 ARG 87 HA -0.04 0.00 0.37 -0.75 4.34 3.91 3i09B1 ARG 87 HB2 -0.08 0.00 0.11 -0.04 1.90 1.90 3i09B1 ARG 87 HB3 -0.08 0.00 0.14 -0.04 1.80 1.82 3i09B1 ARG 87 HG2 -0.04 0.03 -0.16 -0.04 1.67 1.47 3i09B1 ARG 87 HG3 -0.04 0.04 0.03 -0.04 1.67 1.66 3i09B1 ARG 87 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.05 3i09B1 ARG 87 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.13 3i09B1 GLU 88 H -0.14 0.42 -0.17 -0.55 8.60 8.17 3i09B1 GLU 88 HA -0.01 0.04 0.37 -0.75 4.29 3.93 3i09B1 GLU 88 HB2 -0.09 -0.03 0.08 -0.04 2.09 2.01 3i09B1 GLU 88 HB3 -0.20 0.03 0.10 -0.04 1.99 1.89 3i09B1 GLU 88 HG2 0.07 0.01 -0.23 -0.04 2.34 2.15 3i09B1 GLU 88 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.23 3i09B1 TRP 89 H -0.01 0.50 -0.22 -0.55 7.97 7.70 3i09B1 TRP 89 HA -0.02 0.00 0.27 -0.75 4.62 4.12 3i09B1 TRP 89 HB2 -0.02 0.14 0.07 -0.04 3.23 3.37 3i09B1 TRP 89 HB3 -0.02 -0.04 0.01 -0.04 3.23 3.14 3i09B1 TRP 89 HD1 -0.03 0.01 -0.14 -0.04 7.22 7.03 3i09B1 TRP 89 HE1 -0.05 -0.01 -0.08 -0.04 10.20 10.02 3i09B1 TRP 89 HE3 -0.00 0.08 -0.14 -0.04 7.59 7.49 3i09B1 TRP 89 HZ2 -0.07 0.10 -0.29 -0.04 7.44 7.14 3i09B1 TRP 89 HZ3 0.03 -0.05 -0.38 -0.04 7.13 6.70 3i09B1 TRP 89 HH2 0.03 -0.03 -0.31 -0.04 7.19 6.84 3i09B1 ASP 91 HA 0.01 -0.03 0.34 -0.75 4.63 4.20 3i09B1 ASP 91 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 3i09B1 ASP 91 HB3 0.00 -0.07 -0.01 -0.04 2.70 2.58 3i09B1 ARG 92 H 0.06 0.60 -0.33 -0.55 8.46 8.25 3i09B1 ARG 92 HA 0.03 0.18 1.01 -0.75 4.34 4.81 3i09B1 ARG 92 HB2 0.05 -0.04 -0.03 -0.04 1.90 1.84 3i09B1 ARG 92 HB3 0.02 -0.05 0.09 -0.04 1.80 1.82 3i09B1 ARG 92 HG2 0.02 -0.01 -0.35 -0.04 1.67 1.29 3i09B1 ARG 92 HG3 0.03 0.20 0.04 -0.04 1.67 1.90 3i09B1 ARG 92 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 3i09B1 ARG 92 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.14 3i09B1 GLY 93 H 0.08 0.37 0.01 -0.55 8.43 8.35 3i09B1 GLY 93 HA2 0.03 0.13 0.85 -0.51 4.01 4.51 3i09B1 GLY 93 HA3 0.09 -0.09 0.33 -0.51 4.01 3.82 3i09B1 GLY 94 H 0.03 0.09 0.03 -0.55 8.43 8.03 3i09B1 GLY 94 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 3i09B1 GLY 94 HA3 -0.01 -0.04 0.41 -0.51 4.01 3.85 3i09B1 LEU 95 H 0.04 0.32 -0.13 -0.55 8.37 8.05 3i09B1 LEU 95 HA -0.06 -0.03 0.34 -0.75 4.35 3.84 3i09B1 LEU 95 HB2 0.12 -0.09 -0.01 -0.04 1.64 1.62 3i09B1 LEU 95 HB3 0.07 0.04 -0.11 -0.04 1.64 1.60 3i09B1 LEU 95 HG 0.00 0.01 -0.31 -0.04 1.64 1.31 3i09B1 LEU 95 HD13 -0.18 -0.04 -0.14 -0.04 0.93 0.53 3i09B1 LEU 95 HD23 0.25 -0.02 -0.18 -0.04 0.89 0.89 3i09B1 ASP 96 H -0.05 0.51 0.43 -0.55 8.40 8.75 3i09B1 ASP 96 HA 0.03 0.21 0.99 -0.75 4.63 5.10 3i09B1 ASP 96 HB2 0.03 -0.04 0.18 -0.04 2.71 2.84 3i09B1 ASP 96 HB3 0.14 -0.02 0.10 -0.04 2.70 2.88 3i09B1 LEU 97 H -0.11 0.38 0.37 -0.55 8.37 8.46 3i09B1 LEU 97 HA -0.18 0.34 0.91 -0.75 4.35 4.66 3i09B1 LEU 97 HB2 -1.31 0.09 -0.09 -0.04 1.64 0.29 3i09B1 LEU 97 HB3 -0.48 -0.09 0.10 -0.04 1.64 1.12 3i09B1 LEU 97 HG -0.24 -0.11 -0.51 -0.04 1.64 0.73 3i09B1 LEU 97 HD13 -0.32 0.04 -0.11 -0.04 0.93 0.49 3i09B1 LEU 97 HD23 -0.63 -0.02 -0.11 -0.04 0.89 0.09 3i09B1 LEU 98 H 0.04 0.73 0.27 -0.55 8.37 8.86 3i09B1 LEU 98 HA 0.15 0.14 0.99 -0.75 4.35 4.87 3i09B1 LEU 98 HB2 0.15 0.03 -0.03 -0.04 1.64 1.75 3i09B1 LEU 98 HB3 0.25 0.07 0.13 -0.04 1.64 2.04 3i09B1 LEU 98 HG 0.34 -0.07 -0.40 -0.04 1.64 1.48 3i09B1 LEU 98 HD13 0.32 0.01 -0.14 -0.04 0.93 1.07 3i09B1 LEU 98 HD23 -0.11 -0.00 -0.15 -0.04 0.89 0.59 3i09B1 VAL 99 H 0.18 0.89 0.36 -0.55 8.24 9.12 3i09B1 VAL 99 HA 0.04 0.34 1.03 -0.75 4.13 4.79 3i09B1 VAL 99 HB 0.27 -0.08 0.19 -0.04 2.12 2.47 3i09B1 VAL 99 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 3i09B1 VAL 99 HG23 -0.11 0.03 -0.12 -0.04 0.95 0.71 3i09B1 GLY 100 H 0.04 0.71 0.30 -0.55 8.43 8.93 3i09B1 GLY 100 HA2 0.23 0.08 0.78 -0.51 4.01 4.60 3i09B1 GLY 100 HA3 0.24 0.05 0.35 -0.51 4.01 4.14 3i09B1 GLY 101 H 0.07 0.58 0.33 -0.55 8.43 8.86 3i09B1 GLY 101 HA2 0.20 0.08 0.77 -0.51 4.01 4.54 3i09B1 GLY 101 HA3 -0.01 -0.08 0.50 -0.51 4.01 3.90 3i09B1 THR 102 H 0.06 -0.02 0.22 -0.55 8.28 7.99 3i09B1 THR 102 HA 0.04 0.16 0.08 -0.75 4.39 3.91 3i09B1 THR 102 HB -0.21 -0.06 0.10 -0.04 4.32 4.11 3i09B1 THR 102 HG23 -0.04 0.08 0.04 -0.04 1.22 1.26 3i09B1 ASN 103 H -0.05 0.15 0.03 -0.55 8.53 8.11 3i09B1 ASN 103 HA 0.27 -0.05 0.41 -0.75 4.76 4.64 3i09B1 ASN 103 HB2 0.34 -0.01 -0.19 -0.04 2.88 2.97 3i09B1 ASN 103 HB3 0.06 0.28 0.18 -0.04 2.79 3.27 3i09B1 ASN 103 HD21 -0.12 0.17 -0.00 -0.04 7.03 7.03 3i09B1 ASN 103 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.75 3i09B1 SER 104 H 0.31 0.11 0.18 -0.55 8.46 8.51 3i09B1 SER 104 HA 0.11 0.24 0.30 -0.75 4.49 4.39 3i09B1 SER 104 HB2 0.12 -0.16 0.12 -0.04 3.95 3.99 3i09B1 SER 104 HB3 0.09 0.18 -0.02 -0.04 3.93 4.15 3i09B1 ALA 105 H 0.34 -0.02 -0.18 -0.55 8.40 7.99 3i09B1 ALA 105 HA 0.10 0.18 0.57 -0.75 4.34 4.44 3i09B1 ALA 105 HB3 0.15 -0.00 0.08 -0.04 1.41 1.60 3i09B1 THR 106 H -0.01 0.04 -0.21 -0.55 8.28 7.55 3i09B1 THR 106 HA -0.09 0.04 0.48 -0.75 4.39 4.07 3i09B1 THR 106 HB -0.24 0.03 -0.02 -0.04 4.32 4.05 3i09B1 THR 106 HG23 -0.72 -0.08 -0.27 -0.04 1.22 0.11 3i09B1 ALA 107 H 0.06 0.24 -0.17 -0.55 8.40 7.98 3i09B1 ALA 107 HA 0.18 0.10 0.37 -0.75 4.34 4.23 3i09B1 ALA 107 HB3 0.08 0.00 -0.04 -0.04 1.41 1.42 3i09B1 LEU 108 H 0.04 0.25 -0.31 -0.55 8.37 7.80 3i09B1 LEU 108 HA 0.03 0.17 0.48 -0.75 4.35 4.28 3i09B1 LEU 108 HB2 0.02 -0.04 0.12 -0.04 1.64 1.71 3i09B1 LEU 108 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 3i09B1 LEU 108 HG 0.03 0.01 0.00 -0.04 1.64 1.64 3i09B1 LEU 108 HD13 0.02 -0.07 -0.06 -0.04 0.93 0.79 3i09B1 LEU 108 HD23 0.01 0.02 -0.16 -0.04 0.89 0.72 3i09B1 SER 109 H -0.02 0.25 -0.20 -0.55 8.46 7.95 3i09B1 SER 109 HA -0.04 0.10 0.42 -0.75 4.49 4.21 3i09B1 SER 109 HB2 -0.06 -0.03 0.10 -0.04 3.95 3.92 3i09B1 SER 109 HB3 -0.04 -0.06 0.07 -0.04 3.93 3.86 3i09B1 ASN 111 HA -0.36 -0.04 0.27 -0.75 4.76 3.88 3i09B1 ASN 111 HB2 0.15 0.12 0.14 -0.04 2.88 3.26 3i09B1 ASN 111 HB3 0.01 0.04 0.04 -0.04 2.79 2.84 3i09B1 ASN 111 HD21 0.06 0.49 0.01 -0.04 7.03 7.55 3i09B1 ASN 111 HD22 0.03 -0.13 -0.08 -0.04 7.74 7.52 3i09B1 GLN 112 H -0.08 0.43 -0.88 -0.55 8.47 7.39 3i09B1 GLN 112 HA -0.03 0.07 0.43 -0.75 4.36 4.08 3i09B1 GLN 112 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 3i09B1 GLN 112 HB3 -0.05 0.09 0.17 -0.04 2.02 2.18 3i09B1 GLN 112 HG2 -0.04 -0.01 -0.22 -0.04 2.40 2.09 3i09B1 GLN 112 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 3i09B1 GLN 112 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 3i09B1 GLN 112 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.66 3i09B1 VAL 113 H -0.12 0.41 0.19 -0.55 8.24 8.17 3i09B1 VAL 113 HA -0.07 0.05 0.45 -0.75 4.13 3.81 3i09B1 VAL 113 HB -0.14 -0.01 -0.04 -0.04 2.12 1.89 3i09B1 VAL 113 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.63 3i09B1 VAL 113 HG23 -0.09 0.07 0.08 -0.04 0.95 0.96 3i09B1 ALA 114 H -0.19 0.13 -0.29 -0.55 8.40 7.49 3i09B1 ALA 114 HA -0.09 0.04 0.32 -0.75 4.34 3.86 3i09B1 ALA 114 HB3 -0.10 0.10 -0.01 -0.04 1.41 1.37 3i09B1 ALA 115 H -0.03 0.50 -0.23 -0.55 8.40 8.08 3i09B1 ALA 115 HA 0.09 0.02 0.49 -0.75 4.34 4.18 3i09B1 ALA 115 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 3i09B1 GLU 116 H -0.05 0.43 -0.17 -0.55 8.60 8.27 3i09B1 GLU 116 HA -0.03 0.00 0.41 -0.75 4.29 3.92 3i09B1 GLU 116 HB2 -0.05 0.07 0.22 -0.04 2.09 2.29 3i09B1 GLU 116 HB3 -0.04 -0.06 0.00 -0.04 1.99 1.85 3i09B1 GLU 116 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.26 3i09B1 GLU 116 HG3 -0.03 0.17 0.08 -0.04 2.34 2.52 3i09B1 LYS 117 H -0.09 0.55 -0.13 -0.55 8.42 8.19 3i09B1 LYS 117 HA -0.07 0.11 0.60 -0.75 4.32 4.20 3i09B1 LYS 117 HB2 -0.08 -0.00 -0.06 -0.04 1.87 1.69 3i09B1 LYS 117 HB3 -0.06 0.00 0.07 -0.04 1.79 1.77 3i09B1 LYS 117 HG2 -0.06 0.00 -0.01 -0.04 1.46 1.36 3i09B1 LYS 117 HG3 -0.04 -0.05 -0.05 -0.04 1.46 1.27 3i09B1 LYS 117 HD2 -0.03 0.05 0.01 -0.04 1.69 1.67 3i09B1 LYS 117 HD3 -0.04 0.05 -0.10 -0.04 1.68 1.55 3i09B1 LYS 117 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.81 3i09B1 LYS 117 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 3i09B1 LYS 118 H -0.26 0.22 -0.53 -0.55 8.42 7.29 3i09B1 LYS 118 HA -1.28 0.04 0.29 -0.75 4.32 2.61 3i09B1 LYS 118 HB2 -0.21 0.09 -0.05 -0.04 1.87 1.66 3i09B1 LYS 118 HB3 -0.44 -0.10 0.14 -0.04 1.79 1.35 3i09B1 LYS 118 HG2 -0.21 0.03 0.01 -0.04 1.46 1.24 3i09B1 LYS 118 HG3 -0.15 0.10 -0.21 -0.04 1.46 1.16 3i09B1 LYS 118 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 3i09B1 LYS 118 HD3 0.09 -0.05 -0.00 -0.04 1.68 1.68 3i09B1 LYS 118 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 3i09B1 LYS 118 HE3 0.04 -0.07 -0.00 -0.04 2.99 2.91 3i09B1 LYS 119 H -0.29 0.45 0.04 -0.55 8.42 8.07 3i09B1 LYS 119 HA -0.05 0.17 0.91 -0.75 4.32 4.59 3i09B1 LYS 119 HB2 -0.04 -0.15 -0.12 -0.04 1.87 1.53 3i09B1 LYS 119 HB3 0.00 0.04 -0.17 -0.04 1.79 1.63 3i09B1 LYS 119 HG2 -0.09 0.06 -0.54 -0.04 1.46 0.85 3i09B1 LYS 119 HG3 -0.02 -0.08 -0.20 -0.04 1.46 1.11 3i09B1 LYS 119 HD2 -0.00 0.10 -0.06 -0.04 1.69 1.68 3i09B1 LYS 119 HD3 -0.04 0.09 -0.08 -0.04 1.68 1.61 3i09B1 LYS 119 HE2 -0.04 0.16 -0.04 -0.04 2.99 3.03 3i09B1 LYS 119 HE3 -0.01 -0.07 -0.09 -0.04 2.99 2.79 3i09B1 VAL 120 H 0.09 0.24 0.19 -0.55 8.24 8.21 3i09B1 VAL 120 HA 0.21 0.15 0.36 -0.75 4.13 4.09 3i09B1 VAL 120 HB 0.11 0.11 0.26 -0.04 2.12 2.55 3i09B1 VAL 120 HG13 0.13 -0.03 -0.16 -0.04 0.97 0.87 3i09B1 VAL 120 HG23 0.21 0.01 0.08 -0.04 0.95 1.20 3i09B1 TYR 121 H 0.19 0.62 0.35 -0.55 8.29 8.89 3i09B1 TYR 121 HA 0.01 0.15 0.99 -0.75 4.56 4.95 3i09B1 TYR 121 HB2 0.03 0.01 -0.06 -0.04 3.06 3.00 3i09B1 TYR 121 HB3 0.05 0.11 0.19 -0.04 2.98 3.29 3i09B1 TYR 121 HD2 0.02 0.08 -0.03 -0.04 7.15 7.18 3i09B1 TYR 121 HE2 0.01 -0.07 -0.07 -0.04 6.85 6.68 3i09B1 ILE 122 H -0.08 0.63 0.36 -0.55 8.25 8.62 3i09B1 ILE 122 HA -0.19 0.29 1.13 -0.75 4.18 4.65 3i09B1 ILE 122 HB -0.16 -0.08 0.12 -0.04 1.89 1.73 3i09B1 ILE 122 HG12 -0.02 0.10 -0.13 -0.04 1.49 1.39 3i09B1 ILE 122 HG13 -0.06 -0.04 -0.28 -0.04 1.21 0.78 3i09B1 ILE 122 HG23 -0.13 -0.02 -0.14 -0.04 0.93 0.60 3i09B1 ILE 122 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 3i09B1 ASN 123 H -0.30 0.84 0.40 -0.55 8.53 8.92 3i09B1 ASN 123 HA -0.15 0.05 1.22 -0.75 4.76 5.13 3i09B1 ASN 123 HB2 -0.59 0.07 0.05 -0.04 2.88 2.38 3i09B1 ASN 123 HB3 -0.23 0.06 0.15 -0.04 2.79 2.73 3i09B1 ASN 123 HD21 0.11 -0.01 -0.14 -0.04 7.03 6.96 3i09B1 ASN 123 HD22 0.17 0.10 -0.01 -0.04 7.74 7.96 3i09B1 ILE 124 H 0.06 0.62 0.36 -0.55 8.25 8.74 3i09B1 ILE 124 HA 0.13 0.10 0.97 -0.75 4.18 4.62 3i09B1 ILE 124 HB 0.07 0.02 0.15 -0.04 1.89 2.08 3i09B1 ILE 124 HG12 -0.17 0.00 -0.34 -0.04 1.49 0.94 3i09B1 ILE 124 HG13 -0.04 0.01 -0.15 -0.04 1.21 0.99 3i09B1 ILE 124 HG23 0.06 0.00 -0.19 -0.04 0.93 0.75 3i09B1 ILE 124 HD13 -0.17 -0.01 -0.33 -0.04 0.88 0.33 3i09B1 GLY 125 H 0.14 0.34 0.21 -0.55 8.43 8.57 3i09B1 GLY 125 HA2 0.18 0.05 0.05 -0.51 4.01 3.78 3i09B1 GLY 125 HA3 0.11 -0.22 -0.11 -0.51 4.01 3.29 3i09B1 ALA 126 H 0.13 0.21 -0.33 -0.55 8.40 7.86 3i09B1 ALA 126 HA 0.08 -0.18 0.46 -0.75 4.34 3.96 3i09B1 ALA 126 HB3 0.08 0.01 -0.19 -0.04 1.41 1.26 3i09B1 GLY 127 H 0.17 -0.16 0.14 -0.55 8.43 8.03 3i09B1 GLY 127 HA2 -0.41 0.45 0.60 -0.51 4.01 4.14 3i09B1 GLY 127 HA3 0.33 -0.01 0.17 -0.51 4.01 3.99 3i09B1 ALA 128 H 0.19 -0.11 0.03 -0.55 8.40 7.97 3i09B1 ALA 128 HA 0.08 0.00 0.33 -0.75 4.34 4.00 3i09B1 ALA 128 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 3i09B1 ASP 129 H 0.05 0.12 0.24 -0.55 8.40 8.25 3i09B1 ASP 129 HA 0.15 0.24 0.44 -0.75 4.63 4.71 3i09B1 ASP 129 HB2 0.09 0.13 0.12 -0.04 2.71 3.00 3i09B1 ASP 129 HB3 0.07 -0.07 0.16 -0.04 2.70 2.82 3i09B1 THR 130 H 0.02 -0.04 -0.35 -0.55 8.28 7.37 3i09B1 THR 130 HA 0.02 -0.00 0.44 -0.75 4.39 4.09 3i09B1 THR 130 HB 0.01 0.07 -0.15 -0.04 4.32 4.20 3i09B1 THR 130 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 3i09B1 LEU 131 H -0.02 0.35 -0.49 -0.55 8.37 7.66 3i09B1 LEU 131 HA -0.02 0.13 0.11 -0.75 4.35 3.82 3i09B1 LEU 131 HB2 -0.34 0.07 -0.09 -0.04 1.64 1.23 3i09B1 LEU 131 HB3 -0.22 0.11 -0.16 -0.04 1.64 1.33 3i09B1 LEU 131 HG -0.09 -0.19 -0.13 -0.04 1.64 1.19 3i09B1 LEU 131 HD13 -0.46 -0.01 -0.17 -0.04 0.93 0.25 3i09B1 LEU 131 HD23 0.04 0.04 -0.17 -0.04 0.89 0.75 3i09B1 THR 132 H 0.04 0.24 -0.44 -0.55 8.28 7.58 3i09B1 THR 132 HA 0.01 0.37 0.82 -0.75 4.39 4.84 3i09B1 THR 132 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 3i09B1 THR 132 HG23 0.03 0.02 -0.32 -0.04 1.22 0.91 3i09B1 ASN 133 H 0.04 0.23 -0.44 -0.55 8.53 7.82 3i09B1 ASN 133 HA 0.09 0.12 0.65 -0.75 4.76 4.87 3i09B1 ASN 133 HB2 0.05 0.01 0.03 -0.04 2.88 2.93 3i09B1 ASN 133 HB3 0.05 -0.01 0.10 -0.04 2.79 2.89 3i09B1 ASN 133 HD21 0.11 -0.00 -0.09 -0.04 7.03 7.01 3i09B1 ASN 133 HD22 0.08 0.27 -0.12 -0.04 7.74 7.93 3i09B1 GLU 134 H 0.03 0.01 0.14 -0.55 8.60 8.23 3i09B1 GLU 134 HA 0.03 0.25 0.35 -0.75 4.29 4.16 3i09B1 GLU 134 HB2 0.01 -0.13 0.12 -0.04 2.09 2.05 3i09B1 GLU 134 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 3i09B1 GLU 134 HG2 0.00 0.00 0.05 -0.04 2.34 2.36 3i09B1 GLU 134 HG3 0.01 0.13 0.09 -0.04 2.34 2.53 3i09B1 GLN 135 H 0.02 0.32 -0.19 -0.55 8.47 8.08 3i09B1 GLN 135 HA 0.02 0.25 0.80 -0.75 4.36 4.68 3i09B1 GLN 135 HB2 0.02 -0.09 -0.11 -0.04 2.15 1.92 3i09B1 GLN 135 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 3i09B1 GLN 135 HG2 0.01 0.14 -0.09 -0.04 2.40 2.42 3i09B1 GLN 135 HG3 0.01 -0.15 -0.35 -0.04 2.39 1.87 3i09B1 GLN 135 HE21 0.01 -0.10 -0.07 -0.04 6.97 6.77 3i09B1 GLN 135 HE22 0.01 0.13 -0.05 -0.04 7.69 7.75 3i09B1 CYS 136 H 0.04 0.35 -0.35 -0.55 8.50 7.99 3i09B1 CYS 136 HA 0.03 0.30 0.29 -0.75 4.58 4.45 3i09B1 CYS 136 HB2 0.02 0.21 0.07 -0.04 2.97 3.23 3i09B1 CYS 136 HB3 0.04 -0.18 -0.37 -0.04 2.97 2.42 3i09B1 THR 137 H 0.03 0.29 0.26 -0.55 8.28 8.32 3i09B1 THR 137 HA 0.05 0.19 0.71 -0.75 4.39 4.58 3i09B1 THR 137 HB 0.12 0.04 0.14 -0.04 4.32 4.57 3i09B1 THR 137 HG23 0.08 0.05 -0.16 -0.04 1.22 1.15 3i09B1 PRO 138 HA -0.14 0.21 0.54 -0.51 4.44 4.54 3i09B1 PRO 138 HB2 -0.69 0.05 -0.05 -0.04 2.28 1.55 3i09B1 PRO 138 HB3 -0.21 0.05 0.11 -0.04 2.02 1.93 3i09B1 PRO 138 HG2 0.00 0.04 0.04 -0.04 2.03 2.08 3i09B1 PRO 138 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 3i09B1 PRO 138 HD2 0.18 0.12 0.16 -0.04 3.68 4.10 3i09B1 PRO 138 HD3 0.06 0.12 0.19 -0.04 3.65 3.98 3i09B1 TYR 139 H 0.10 -0.02 -0.50 -0.55 8.29 7.32 3i09B1 TYR 139 HA 0.04 0.26 0.70 -0.75 4.56 4.81 3i09B1 TYR 139 HB2 0.05 -0.05 -0.16 -0.04 3.06 2.86 3i09B1 TYR 139 HB3 0.06 0.10 -0.13 -0.04 2.98 2.97 3i09B1 TYR 139 HD2 0.03 -0.02 -0.18 -0.04 7.15 6.94 3i09B1 TYR 139 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.65 3i09B1 THR 140 H 0.04 0.33 -0.17 -0.55 8.28 7.93 3i09B1 THR 140 HA 0.12 0.29 0.95 -0.75 4.39 4.99 3i09B1 THR 140 HB 0.05 0.06 0.16 -0.04 4.32 4.55 3i09B1 THR 140 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.01 3i09B1 VAL 141 H -0.08 0.58 0.47 -0.55 8.24 8.65 3i09B1 VAL 141 HA -0.03 0.40 0.93 -0.75 4.13 4.67 3i09B1 VAL 141 HB -0.00 -0.15 0.16 -0.04 2.12 2.08 3i09B1 VAL 141 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.82 3i09B1 VAL 141 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 3i09B1 HIS 142 H 0.02 0.74 0.11 -0.55 8.41 8.73 3i09B1 HIS 142 HA -0.08 0.09 0.95 -0.75 4.63 4.83 3i09B1 HIS 142 HB2 -0.07 0.02 -0.14 -0.04 3.26 3.03 3i09B1 HIS 142 HB3 -0.10 -0.03 0.03 -0.04 3.20 3.06 3i09B1 HIS 142 HD2 -0.07 0.15 0.04 -0.04 6.97 7.05 3i09B1 HIS 142 HE1 -0.08 -0.10 -0.40 -0.04 7.75 7.13 3i09B1 TYR 143 H 0.18 0.59 0.24 -0.55 8.29 8.75 3i09B1 TYR 143 HA -0.11 0.20 0.07 -0.75 4.56 3.98 3i09B1 TYR 143 HB2 -0.09 0.01 -0.11 -0.04 3.06 2.82 3i09B1 TYR 143 HB3 -0.09 -0.11 -0.02 -0.04 2.98 2.73 3i09B1 TYR 143 HD2 -0.20 -0.03 -0.20 -0.04 7.15 6.68 3i09B1 TYR 143 HE2 -0.27 -0.01 -0.14 -0.04 6.85 6.39 3i09B1 ALA 144 H 0.10 0.07 0.14 -0.55 8.40 8.17 3i09B1 ALA 144 HA 0.32 0.25 0.57 -0.75 4.34 4.73 3i09B1 ALA 144 HB3 0.35 -0.01 0.00 -0.04 1.41 1.71 3i09B1 TYR 145 H -0.05 0.27 0.15 -0.55 8.29 8.10 3i09B1 TYR 145 HA 0.23 0.20 0.50 -0.75 4.56 4.74 3i09B1 TYR 145 HB2 0.09 0.05 0.04 -0.04 3.06 3.20 3i09B1 TYR 145 HB3 0.19 0.04 -0.26 -0.04 2.98 2.91 3i09B1 TYR 145 HD2 0.17 0.03 -0.21 -0.04 7.15 7.10 3i09B1 TYR 145 HE2 0.24 -0.04 -0.20 -0.04 6.85 6.81 3i09B1 ASP 146 H 0.14 0.31 0.16 -0.55 8.40 8.45 3i09B1 ASP 146 HA -0.30 0.10 0.26 -0.75 4.63 3.93 3i09B1 ASP 146 HB2 0.11 -0.09 0.15 -0.04 2.71 2.84 3i09B1 ASP 146 HB3 -0.26 0.17 0.01 -0.04 2.70 2.58 3i09B1 THR 147 H 0.09 0.34 0.13 -0.55 8.28 8.30 3i09B1 THR 147 HA 0.12 0.09 0.28 -0.75 4.39 4.13 3i09B1 THR 147 HB -0.06 0.06 0.02 -0.04 4.32 4.30 3i09B1 THR 147 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 3i09B1 ALA 149 HA -0.31 0.32 0.39 -0.75 4.34 3.98 3i09B1 ALA 149 HB3 -0.59 -0.01 0.00 -0.04 1.41 0.77 3i09B1 LEU 150 H 0.01 0.38 -0.66 -0.55 8.37 7.55 3i09B1 LEU 150 HA 0.00 0.05 0.50 -0.75 4.35 4.14 3i09B1 LEU 150 HB2 0.07 -0.02 0.14 -0.04 1.64 1.79 3i09B1 LEU 150 HB3 0.08 0.12 0.12 -0.04 1.64 1.92 3i09B1 LEU 150 HG 0.25 0.24 -0.02 -0.04 1.64 2.07 3i09B1 LEU 150 HD13 0.31 -0.04 -0.07 -0.04 0.93 1.09 3i09B1 LEU 150 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 3i09B1 ALA 151 H -0.02 0.57 0.28 -0.55 8.40 8.68 3i09B1 ALA 151 HA -0.01 -0.04 0.55 -0.75 4.34 4.09 3i09B1 ALA 151 HB3 -0.07 0.02 -0.11 -0.04 1.41 1.21 3i09B1 LYS 152 H -0.07 0.17 -0.23 -0.55 8.42 7.74 3i09B1 LYS 152 HA -0.06 0.03 0.35 -0.75 4.32 3.89 3i09B1 LYS 152 HB2 -0.12 0.11 0.13 -0.04 1.87 1.95 3i09B1 LYS 152 HB3 -0.08 0.05 -0.02 -0.04 1.79 1.70 3i09B1 LYS 152 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 3i09B1 LYS 152 HG3 -0.06 -0.16 -0.07 -0.04 1.46 1.12 3i09B1 LYS 152 HD2 -0.07 0.07 -0.21 -0.04 1.69 1.43 3i09B1 LYS 152 HD3 -0.07 0.36 -0.03 -0.04 1.68 1.89 3i09B1 LYS 152 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.81 3i09B1 LYS 152 HE3 -0.02 -0.15 -0.15 -0.04 2.99 2.63 3i09B1 GLY 153 H -0.06 0.49 -0.22 -0.55 8.43 8.09 3i09B1 GLY 153 HA2 -0.04 0.06 0.49 -0.51 4.01 4.02 3i09B1 GLY 153 HA3 -0.04 0.02 0.30 -0.51 4.01 3.79 3i09B1 THR 154 H 0.02 0.48 0.10 -0.55 8.28 8.34 3i09B1 THR 154 HA 0.07 0.06 0.23 -0.75 4.39 3.98 3i09B1 THR 154 HB 0.10 0.06 0.14 -0.04 4.32 4.58 3i09B1 THR 154 HG23 0.15 0.01 -0.19 -0.04 1.22 1.14 3i09B1 GLY 155 H 0.05 0.27 0.04 -0.55 8.43 8.25 3i09B1 GLY 155 HA2 0.14 -0.03 0.41 -0.51 4.01 4.03 3i09B1 GLY 155 HA3 -0.08 0.09 0.32 -0.51 4.01 3.84 3i09B1 SER 156 H -0.00 0.33 -0.29 -0.55 8.46 7.95 3i09B1 SER 156 HA 0.00 0.04 0.36 -0.75 4.49 4.14 3i09B1 SER 156 HB2 -0.00 0.15 0.09 -0.04 3.95 4.14 3i09B1 SER 156 HB3 -0.00 -0.07 0.00 -0.04 3.93 3.82 3i09B1 ALA 157 H 0.05 0.48 -0.23 -0.55 8.40 8.15 3i09B1 ALA 157 HA 0.04 0.01 0.36 -0.75 4.34 3.99 3i09B1 ALA 157 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 3i09B1 VAL 158 H 0.16 0.56 -0.16 -0.55 8.24 8.25 3i09B1 VAL 158 HA 0.08 0.03 0.40 -0.75 4.13 3.88 3i09B1 VAL 158 HB 0.48 0.07 0.11 -0.04 2.12 2.74 3i09B1 VAL 158 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.72 3i09B1 VAL 158 HG23 0.07 -0.00 0.02 -0.04 0.95 1.01 3i09B1 VAL 159 H 0.24 0.54 -0.12 -0.55 8.24 8.35 3i09B1 VAL 159 HA 0.24 0.20 0.31 -0.75 4.13 4.12 3i09B1 VAL 159 HB 0.08 0.05 0.13 -0.04 2.12 2.34 3i09B1 VAL 159 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.82 3i09B1 VAL 159 HG23 0.17 0.04 0.05 -0.04 0.95 1.17 3i09B1 LYS 160 H 0.07 0.62 -0.14 -0.55 8.42 8.41 3i09B1 LYS 160 HA 0.04 0.04 0.42 -0.75 4.32 4.06 3i09B1 LYS 160 HB2 0.03 0.09 0.12 -0.04 1.87 2.06 3i09B1 LYS 160 HB3 0.02 -0.09 0.06 -0.04 1.79 1.74 3i09B1 LYS 160 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 3i09B1 LYS 160 HG3 0.03 0.07 0.06 -0.04 1.46 1.58 3i09B1 LYS 160 HD2 0.01 0.00 -0.11 -0.04 1.69 1.56 3i09B1 LYS 160 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 3i09B1 LYS 160 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3i09B1 LYS 160 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 3i09B1 GLN 161 H 0.06 0.37 -0.45 -0.55 8.47 7.89 3i09B1 GLN 161 HA 0.02 0.04 0.63 -0.75 4.36 4.30 3i09B1 GLN 161 HB2 0.03 0.10 0.15 -0.04 2.15 2.38 3i09B1 GLN 161 HB3 0.01 -0.07 0.16 -0.04 2.02 2.07 3i09B1 GLN 161 HG2 0.01 -0.07 0.03 -0.04 2.40 2.33 3i09B1 GLN 161 HG3 0.02 0.11 0.00 -0.04 2.39 2.48 3i09B1 GLN 161 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 3i09B1 GLN 161 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 3i09B1 GLY 162 H 0.05 0.51 -0.47 -0.55 8.43 7.98 3i09B1 GLY 162 HA2 0.04 0.01 0.25 -0.51 4.01 3.80 3i09B1 GLY 162 HA3 0.02 0.07 0.61 -0.51 4.01 4.19 3i09B1 GLY 163 H 0.06 0.57 -0.09 -0.55 8.43 8.42 3i09B1 GLY 163 HA2 -0.04 0.04 0.57 -0.51 4.01 4.07 3i09B1 GLY 163 HA3 -0.03 -0.01 0.17 -0.51 4.01 3.63 3i09B1 LYS 164 H 0.06 0.28 0.13 -0.55 8.42 8.34 3i09B1 LYS 164 HA 0.21 0.16 0.42 -0.75 4.32 4.35 3i09B1 LYS 164 HB2 0.07 -0.04 0.11 -0.04 1.87 1.97 3i09B1 LYS 164 HB3 0.09 0.00 0.02 -0.04 1.79 1.86 3i09B1 LYS 164 HG2 0.05 0.16 -0.04 -0.04 1.46 1.60 3i09B1 LYS 164 HG3 0.05 -0.02 -0.02 -0.04 1.46 1.43 3i09B1 LYS 164 HD2 0.08 0.01 -0.17 -0.04 1.69 1.57 3i09B1 LYS 164 HD3 0.10 -0.03 -0.43 -0.04 1.68 1.27 3i09B1 LYS 164 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.92 3i09B1 LYS 164 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.90 3i09B1 THR 165 H 0.08 0.09 0.15 -0.55 8.28 8.04 3i09B1 THR 165 HA 0.23 0.37 1.14 -0.75 4.39 5.37 3i09B1 THR 165 HB 0.10 0.04 0.08 -0.04 4.32 4.50 3i09B1 THR 165 HG23 0.07 0.01 -0.02 -0.04 1.22 1.24 3i09B1 TRP 166 H 0.32 0.56 0.45 -0.55 7.97 8.76 3i09B1 TRP 166 HA -0.10 0.33 1.07 -0.75 4.62 5.16 3i09B1 TRP 166 HB2 -0.12 -0.03 0.08 -0.04 3.23 3.13 3i09B1 TRP 166 HB3 -0.61 -0.09 -0.09 -0.04 3.23 2.40 3i09B1 TRP 166 HD1 -0.03 0.02 -0.73 -0.04 7.22 6.43 3i09B1 TRP 166 HE1 -0.02 0.50 -0.11 -0.04 10.20 10.53 3i09B1 TRP 166 HE3 -0.83 -0.10 -0.14 -0.04 7.59 6.49 3i09B1 TRP 166 HZ2 -0.01 0.07 -0.04 -0.04 7.44 7.42 3i09B1 TRP 166 HZ3 0.01 -0.14 -0.09 -0.04 7.13 6.88 3i09B1 TRP 166 HH2 0.01 -0.03 -0.13 -0.04 7.19 7.01 3i09B1 PHE 167 H 0.02 0.80 0.39 -0.55 8.34 8.99 3i09B1 PHE 167 HA 0.08 0.17 0.74 -0.75 4.62 4.85 3i09B1 PHE 167 HB2 0.02 0.02 -0.05 -0.04 3.15 3.09 3i09B1 PHE 167 HB3 -0.00 0.01 0.03 -0.04 3.06 3.05 3i09B1 PHE 167 HD2 0.08 -0.02 -0.31 -0.04 7.28 6.99 3i09B1 PHE 167 HE2 0.10 0.02 -0.19 -0.04 7.38 7.26 3i09B1 PHE 167 HZ 0.09 0.03 -0.28 -0.04 7.32 7.12 3i09B1 PHE 168 H -0.20 0.59 0.36 -0.55 8.34 8.54 3i09B1 PHE 168 HA 0.17 0.24 1.02 -0.75 4.62 5.30 3i09B1 PHE 168 HB2 -0.09 -0.02 0.18 -0.04 3.15 3.18 3i09B1 PHE 168 HB3 0.03 -0.07 -0.05 -0.04 3.06 2.94 3i09B1 PHE 168 HD2 0.04 0.05 -0.04 -0.04 7.28 7.29 3i09B1 PHE 168 HE2 0.03 0.01 -0.08 -0.04 7.38 7.30 3i09B1 PHE 168 HZ -0.35 0.06 -0.26 -0.04 7.32 6.73 3i09B1 LEU 169 H 0.28 0.77 0.36 -0.55 8.37 9.23 3i09B1 LEU 169 HA 0.30 0.24 0.92 -0.75 4.35 5.06 3i09B1 LEU 169 HB2 0.27 0.09 -0.02 -0.04 1.64 1.94 3i09B1 LEU 169 HB3 0.23 -0.02 0.14 -0.04 1.64 1.95 3i09B1 LEU 169 HG 0.44 -0.12 -0.28 -0.04 1.64 1.64 3i09B1 LEU 169 HD13 0.43 0.03 -0.12 -0.04 0.93 1.23 3i09B1 LEU 169 HD23 0.09 -0.00 -0.10 -0.04 0.89 0.83 3i09B1 THR 170 H 0.15 0.73 0.27 -0.55 8.28 8.89 3i09B1 THR 170 HA 0.10 0.20 0.83 -0.75 4.39 4.76 3i09B1 THR 170 HB -0.03 -0.01 -0.07 -0.04 4.32 4.17 3i09B1 THR 170 HG23 -0.10 0.04 -0.20 -0.04 1.22 0.92 3i09B1 ALA 171 H 0.05 0.63 0.36 -0.55 8.40 8.90 3i09B1 ALA 171 HA -0.79 0.21 0.64 -0.75 4.34 3.66 3i09B1 ALA 171 HB3 0.38 -0.06 0.19 -0.04 1.41 1.88 3i09B1 ASP 172 H -0.09 0.64 0.29 -0.55 8.40 8.69 3i09B1 ASP 172 HA -0.01 0.14 0.38 -0.75 4.63 4.39 3i09B1 ASP 172 HB2 -0.07 0.04 -0.04 -0.04 2.71 2.60 3i09B1 ASP 172 HB3 0.01 -0.09 0.15 -0.04 2.70 2.72 3i09B1 TYR 173 H 0.13 0.61 0.10 -0.55 8.29 8.57 3i09B1 TYR 173 HA 0.02 0.24 0.35 -0.75 4.56 4.41 3i09B1 TYR 173 HB2 0.05 -0.06 0.25 -0.04 3.06 3.26 3i09B1 TYR 173 HB3 0.05 0.25 0.00 -0.04 2.98 3.24 3i09B1 TYR 173 HD2 0.10 0.02 -0.14 -0.04 7.15 7.09 3i09B1 TYR 173 HE2 0.25 -0.12 0.07 -0.04 6.85 7.01 3i09B1 ALA 174 H 0.16 0.17 0.14 -0.55 8.40 8.32 3i09B1 ALA 174 HA -0.05 0.20 0.21 -0.75 4.34 3.94 3i09B1 ALA 174 HB3 0.03 0.01 -0.00 -0.04 1.41 1.41 3i09B1 PHE 175 H -0.70 -0.04 -0.18 -0.55 8.34 6.87 3i09B1 PHE 175 HA -0.17 0.05 0.50 -0.75 4.62 4.24 3i09B1 PHE 175 HB2 -0.23 -0.22 0.17 -0.04 3.15 2.83 3i09B1 PHE 175 HB3 -1.06 -0.02 0.11 -0.04 3.06 2.05 3i09B1 PHE 175 HD2 0.05 -0.11 -0.04 -0.04 7.28 7.14 3i09B1 PHE 175 HE2 0.21 0.06 -0.26 -0.04 7.38 7.35 3i09B1 PHE 175 HZ 0.15 0.19 -0.13 -0.04 7.32 7.49 3i09B1 GLY 176 H -0.46 0.04 -0.04 -0.55 8.43 7.43 3i09B1 GLY 176 HA2 -0.36 0.10 0.45 -0.51 4.01 3.68 3i09B1 GLY 176 HA3 -0.14 0.32 0.49 -0.51 4.01 4.17 3i09B1 LYS 177 H -0.19 0.39 -0.12 -0.55 8.42 7.95 3i09B1 LYS 177 HA -0.16 0.09 0.30 -0.75 4.32 3.80 3i09B1 LYS 177 HB2 -0.10 -0.02 0.04 -0.04 1.87 1.74 3i09B1 LYS 177 HB3 -0.09 0.06 0.00 -0.04 1.79 1.72 3i09B1 LYS 177 HG2 -0.08 0.04 -0.05 -0.04 1.46 1.33 3i09B1 LYS 177 HG3 -0.08 0.10 0.03 -0.04 1.46 1.48 3i09B1 LYS 177 HD2 -0.03 -0.06 -0.15 -0.04 1.69 1.41 3i09B1 LYS 177 HD3 -0.04 0.08 -0.07 -0.04 1.68 1.60 3i09B1 LYS 177 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.87 3i09B1 LYS 177 HE3 0.01 -0.15 -0.23 -0.04 2.99 2.59 3i09B1 ALA 178 H -0.19 0.40 -0.15 -0.55 8.40 7.92 3i09B1 ALA 178 HA -0.12 0.11 0.45 -0.75 4.34 4.03 3i09B1 ALA 178 HB3 -0.09 -0.03 0.18 -0.04 1.41 1.43 3i09B1 LEU 179 H -0.39 0.56 -0.01 -0.55 8.37 7.99 3i09B1 LEU 179 HA -0.19 0.03 0.47 -0.75 4.35 3.91 3i09B1 LEU 179 HB2 -0.65 -0.09 0.10 -0.04 1.64 0.96 3i09B1 LEU 179 HB3 -0.49 0.05 0.15 -0.04 1.64 1.31 3i09B1 LEU 179 HG -0.08 0.04 -0.14 -0.04 1.64 1.41 3i09B1 LEU 179 HD13 -0.02 0.00 0.05 -0.04 0.93 0.92 3i09B1 LEU 179 HD23 -0.12 -0.04 -0.08 -0.04 0.89 0.61 3i09B1 GLU 180 H -0.29 0.65 -0.05 -0.55 8.60 8.36 3i09B1 GLU 180 HA -0.68 0.02 0.41 -0.75 4.29 3.28 3i09B1 GLU 180 HB2 -0.31 -0.00 0.10 -0.04 2.09 1.84 3i09B1 GLU 180 HB3 -0.31 0.08 0.08 -0.04 1.99 1.80 3i09B1 GLU 180 HG2 -1.51 -0.02 0.02 -0.04 2.34 0.79 3i09B1 GLU 180 HG3 -0.36 -0.04 -0.06 -0.04 2.34 1.84 3i09B1 LYS 181 H -0.24 0.42 -0.24 -0.55 8.42 7.81 3i09B1 LYS 181 HA -0.21 0.05 0.41 -0.75 4.32 3.82 3i09B1 LYS 181 HB2 -0.14 -0.01 0.10 -0.04 1.87 1.78 3i09B1 LYS 181 HB3 -0.14 0.05 0.23 -0.04 1.79 1.89 3i09B1 LYS 181 HG2 -0.08 -0.04 -0.02 -0.04 1.46 1.28 3i09B1 LYS 181 HG3 -0.10 0.02 -0.25 -0.04 1.46 1.09 3i09B1 LYS 181 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.53 3i09B1 LYS 181 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.55 3i09B1 LYS 181 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 3i09B1 LYS 181 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.84 3i09B1 ASN 182 H -0.16 0.54 0.01 -0.55 8.53 8.38 3i09B1 ASN 182 HA -0.09 0.06 0.37 -0.75 4.76 4.34 3i09B1 ASN 182 HB2 -0.10 0.03 0.20 -0.04 2.88 2.96 3i09B1 ASN 182 HB3 -0.07 0.02 -0.04 -0.04 2.79 2.66 3i09B1 ASN 182 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 3i09B1 ASN 182 HD22 -0.05 0.08 0.01 -0.04 7.74 7.73 3i09B1 THR 183 H -0.19 0.52 -0.17 -0.55 8.28 7.89 3i09B1 THR 183 HA -0.14 0.03 0.47 -0.75 4.39 3.99 3i09B1 THR 183 HB -0.11 0.03 0.09 -0.04 4.32 4.29 3i09B1 THR 183 HG23 -0.12 -0.01 -0.05 -0.04 1.22 1.01 3i09B1 ALA 184 H -0.34 0.68 -0.04 -0.55 8.40 8.15 3i09B1 ALA 184 HA -0.08 0.01 0.40 -0.75 4.34 3.91 3i09B1 ALA 184 HB3 -0.20 -0.00 0.09 -0.04 1.41 1.25 3i09B1 ASP 185 H -0.14 0.49 -0.30 -0.55 8.40 7.89 3i09B1 ASP 185 HA -0.09 0.02 0.39 -0.75 4.63 4.20 3i09B1 ASP 185 HB2 -0.09 0.12 0.14 -0.04 2.71 2.84 3i09B1 ASP 185 HB3 -0.07 -0.02 -0.04 -0.04 2.70 2.53 3i09B1 VAL 186 H -0.13 0.44 -0.16 -0.55 8.24 7.84 3i09B1 VAL 186 HA -0.09 0.03 0.42 -0.75 4.13 3.74 3i09B1 VAL 186 HB -0.15 0.03 0.08 -0.04 2.12 2.04 3i09B1 VAL 186 HG13 -0.09 0.03 -0.25 -0.04 0.97 0.62 3i09B1 VAL 186 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.69 3i09B1 VAL 187 H -0.26 0.59 -0.19 -0.55 8.24 7.83 3i09B1 VAL 187 HA -0.25 0.08 0.26 -0.75 4.13 3.46 3i09B1 VAL 187 HB -0.33 0.06 0.06 -0.04 2.12 1.86 3i09B1 VAL 187 HG13 -0.30 0.01 -0.30 -0.04 0.97 0.34 3i09B1 VAL 187 HG23 -1.34 0.04 -0.06 -0.04 0.95 -0.45 3i09B1 LYS 188 H -0.12 0.51 -0.20 -0.55 8.42 8.05 3i09B1 LYS 188 HA -0.04 0.26 0.38 -0.75 4.32 4.16 3i09B1 LYS 188 HB2 -0.06 0.05 0.12 -0.04 1.87 1.94 3i09B1 LYS 188 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.69 3i09B1 LYS 188 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.42 3i09B1 LYS 188 HG3 -0.06 0.15 0.04 -0.04 1.46 1.54 3i09B1 LYS 188 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3i09B1 LYS 188 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 3i09B1 LYS 188 HE2 -0.05 -0.01 -0.12 -0.04 2.99 2.77 3i09B1 LYS 188 HE3 -0.06 -0.01 -0.17 -0.04 2.99 2.71 3i09B1 ALA 189 H -0.07 0.54 -0.17 -0.55 8.40 8.15 3i09B1 ALA 189 HA -0.03 -0.01 0.45 -0.75 4.34 3.99 3i09B1 ALA 189 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 3i09B1 ASN 190 H -0.05 0.39 -0.44 -0.55 8.53 7.89 3i09B1 ASN 190 HA -0.01 0.12 0.84 -0.75 4.76 4.96 3i09B1 ASN 190 HB2 -0.03 0.11 0.09 -0.04 2.88 3.01 3i09B1 ASN 190 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 3i09B1 ASN 190 HD21 -0.03 -0.11 -0.05 -0.04 7.03 6.80 3i09B1 ASN 190 HD22 -0.06 0.50 0.01 -0.04 7.74 8.15 3i09B1 GLY 191 H -0.02 0.45 -0.37 -0.55 8.43 7.95 3i09B1 GLY 191 HA2 0.00 -0.03 0.30 -0.51 4.01 3.77 3i09B1 GLY 191 HA3 0.01 0.04 0.44 -0.51 4.01 4.00 3i09B1 GLY 192 H -0.01 0.52 -0.08 -0.55 8.43 8.32 3i09B1 GLY 192 HA2 0.07 0.05 0.57 -0.51 4.01 4.20 3i09B1 GLY 192 HA3 0.04 0.01 0.30 -0.51 4.01 3.85 3i09B1 LYS 193 H 0.13 0.76 0.37 -0.55 8.42 9.13 3i09B1 LYS 193 HA 0.04 0.12 0.84 -0.75 4.32 4.56 3i09B1 LYS 193 HB2 0.09 -0.05 0.06 -0.04 1.87 1.93 3i09B1 LYS 193 HB3 0.06 -0.02 -0.02 -0.04 1.79 1.78 3i09B1 LYS 193 HG2 0.05 0.09 -0.45 -0.04 1.46 1.10 3i09B1 LYS 193 HG3 0.05 -0.04 -0.08 -0.04 1.46 1.34 3i09B1 LYS 193 HD2 0.03 -0.08 0.02 -0.04 1.69 1.62 3i09B1 LYS 193 HD3 0.02 0.18 0.08 -0.04 1.68 1.92 3i09B1 LYS 193 HE2 0.02 0.10 -0.07 -0.04 2.99 3.01 3i09B1 LYS 193 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.89 3i09B1 VAL 194 H 0.05 0.21 0.13 -0.55 8.24 8.09 3i09B1 VAL 194 HA 0.17 0.15 1.00 -0.75 4.13 4.70 3i09B1 VAL 194 HB 0.06 0.01 0.18 -0.04 2.12 2.33 3i09B1 VAL 194 HG13 0.20 -0.03 -0.06 -0.04 0.97 1.05 3i09B1 VAL 194 HG23 0.08 -0.00 -0.05 -0.04 0.95 0.94 3i09B1 LEU 195 H 0.16 0.83 0.41 -0.55 8.37 9.23 3i09B1 LEU 195 HA 0.11 0.13 0.62 -0.75 4.35 4.46 3i09B1 LEU 195 HB2 0.31 0.02 0.04 -0.04 1.64 1.97 3i09B1 LEU 195 HB3 0.20 0.01 0.13 -0.04 1.64 1.94 3i09B1 LEU 195 HG 0.15 -0.03 -0.02 -0.04 1.64 1.69 3i09B1 LEU 195 HD13 0.10 0.01 -0.14 -0.04 0.93 0.85 3i09B1 LEU 195 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 3i09B1 GLY 196 H -0.01 0.14 0.04 -0.55 8.43 8.06 3i09B1 GLY 196 HA2 -0.11 0.02 0.27 -0.51 4.01 3.68 3i09B1 GLY 196 HA3 -0.15 0.20 0.72 -0.51 4.01 4.28 3i09B1 GLU 197 H -0.32 0.33 0.24 -0.55 8.60 8.31 3i09B1 GLU 197 HA -0.70 0.19 0.67 -0.75 4.29 3.70 3i09B1 GLU 197 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 3i09B1 GLU 197 HB3 -0.06 0.03 -0.06 -0.04 1.99 1.85 3i09B1 GLU 197 HG2 -0.09 0.01 -0.10 -0.04 2.34 2.11 3i09B1 GLU 197 HG3 -0.06 0.00 -0.26 -0.04 2.34 1.98 3i09B1 VAL 198 H 0.14 0.71 0.36 -0.55 8.24 8.90 3i09B1 VAL 198 HA 0.12 0.13 0.77 -0.75 4.13 4.40 3i09B1 VAL 198 HB 0.42 0.09 -0.01 -0.04 2.12 2.58 3i09B1 VAL 198 HG13 0.42 0.04 0.05 -0.04 0.97 1.44 3i09B1 VAL 198 HG23 0.20 0.00 -0.01 -0.04 0.95 1.10 3i09B1 ARG 199 H -0.02 0.19 0.16 -0.55 8.46 8.23 3i09B1 ARG 199 HA -0.09 0.30 0.93 -0.75 4.34 4.72 3i09B1 ARG 199 HB2 -0.06 0.01 0.07 -0.04 1.90 1.88 3i09B1 ARG 199 HB3 -0.09 -0.05 -0.02 -0.04 1.80 1.60 3i09B1 ARG 199 HG2 -0.06 0.02 -0.15 -0.04 1.67 1.44 3i09B1 ARG 199 HG3 -0.03 -0.03 -0.17 -0.04 1.67 1.39 3i09B1 ARG 199 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.15 3i09B1 ARG 199 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.03 3i09B1 HIS 200 H -0.37 0.53 0.35 -0.55 8.41 8.38 3i09B1 HIS 200 HA -0.54 0.25 0.93 -0.75 4.63 4.52 3i09B1 HIS 200 HB2 -0.24 0.03 0.07 -0.04 3.26 3.08 3i09B1 HIS 200 HB3 -0.62 0.04 -0.16 -0.04 3.20 2.42 3i09B1 HIS 200 HD2 0.21 0.05 -0.33 -0.04 6.97 6.86 3i09B1 HIS 200 HE1 0.34 -0.21 -0.04 -0.04 7.75 7.80 3i09B1 PRO 201 HA 0.03 0.03 0.58 -0.51 4.44 4.57 3i09B1 PRO 201 HB2 0.06 0.07 -0.13 -0.04 2.28 2.24 3i09B1 PRO 201 HB3 0.04 0.07 0.11 -0.04 2.02 2.19 3i09B1 PRO 201 HG2 0.08 0.04 0.09 -0.04 2.03 2.20 3i09B1 PRO 201 HG3 0.06 0.10 0.10 -0.04 2.03 2.24 3i09B1 PRO 201 HD2 0.12 0.06 0.22 -0.04 3.68 4.03 3i09B1 PRO 201 HD3 0.01 0.22 0.23 -0.04 3.65 4.08 3i09B1 LEU 202 H 0.02 0.14 0.18 -0.55 8.37 8.16 3i09B1 LEU 202 HA 0.17 -0.06 0.57 -0.75 4.35 4.28 3i09B1 LEU 202 HB2 -0.22 -0.04 0.13 -0.04 1.64 1.47 3i09B1 LEU 202 HB3 -0.10 0.11 0.11 -0.04 1.64 1.73 3i09B1 LEU 202 HG -0.12 0.05 -0.12 -0.04 1.64 1.41 3i09B1 LEU 202 HD13 -0.07 -0.05 0.08 -0.04 0.93 0.85 3i09B1 LEU 202 HD23 -0.30 -0.01 0.02 -0.04 0.89 0.57 3i09B1 SER 203 H 0.14 -0.01 0.19 -0.55 8.46 8.23 3i09B1 SER 203 HA 0.08 -0.04 0.32 -0.75 4.49 4.10 3i09B1 SER 203 HB2 -0.05 -0.19 -0.13 -0.04 3.95 3.53 3i09B1 SER 203 HB3 -0.00 0.21 0.15 -0.04 3.93 4.24 3i09B1 ALA 204 H 0.11 0.03 -0.10 -0.55 8.40 7.89 3i09B1 ALA 204 HA -0.03 0.07 0.33 -0.75 4.34 3.96 3i09B1 ALA 204 HB3 -0.44 0.04 -0.00 -0.04 1.41 0.97 3i09B1 SER 205 H -0.05 0.13 0.17 -0.55 8.46 8.17 3i09B1 SER 205 HA 0.01 0.18 0.61 -0.75 4.49 4.53 3i09B1 SER 205 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 3i09B1 SER 205 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 3i09B1 ASP 206 H -0.19 0.12 -0.16 -0.55 8.40 7.62 3i09B1 ASP 206 HA 0.03 0.16 0.71 -0.75 4.63 4.78 3i09B1 ASP 206 HB2 -0.03 0.14 -0.25 -0.04 2.71 2.52 3i09B1 ASP 206 HB3 -0.11 -0.02 0.06 -0.04 2.70 2.58 3i09B1 PHE 207 H 0.25 0.27 0.05 -0.55 8.34 8.36 3i09B1 PHE 207 HA 0.15 0.19 0.87 -0.75 4.62 5.09 3i09B1 PHE 207 HB2 0.11 0.09 0.00 -0.04 3.15 3.31 3i09B1 PHE 207 HB3 0.13 0.03 0.06 -0.04 3.06 3.24 3i09B1 PHE 207 HD2 0.10 0.04 -0.16 -0.04 7.28 7.22 3i09B1 PHE 207 HE2 -0.58 0.03 -0.10 -0.04 7.38 6.69 3i09B1 PHE 207 HZ -0.21 -0.18 0.01 -0.04 7.32 6.90 3i09B1 SER 208 H -0.04 0.10 -0.16 -0.55 8.46 7.82 3i09B1 SER 208 HA -0.10 0.13 0.14 -0.75 4.49 3.91 3i09B1 SER 208 HB2 -0.66 0.12 0.00 -0.04 3.95 3.37 3i09B1 SER 208 HB3 -0.46 0.04 0.08 -0.04 3.93 3.55 3i09B1 SER 209 H -0.35 0.09 -0.13 -0.55 8.46 7.52 3i09B1 SER 209 HA -0.17 0.14 0.40 -0.75 4.49 4.10 3i09B1 SER 209 HB2 -0.56 -0.04 0.06 -0.04 3.95 3.36 3i09B1 SER 209 HB3 -0.19 0.07 -0.03 -0.04 3.93 3.74 3i09B1 PHE 210 H -0.62 0.07 -0.24 -0.55 8.34 7.00 3i09B1 PHE 210 HA 0.10 0.07 0.39 -0.75 4.62 4.43 3i09B1 PHE 210 HB2 0.23 0.06 0.00 -0.04 3.15 3.40 3i09B1 PHE 210 HB3 0.22 0.01 -0.04 -0.04 3.06 3.21 3i09B1 PHE 210 HD2 0.06 -0.01 -0.00 -0.04 7.28 7.29 3i09B1 PHE 210 HE2 -0.05 -0.01 0.06 -0.04 7.38 7.34 3i09B1 PHE 210 HZ 0.01 -0.02 0.09 -0.04 7.32 7.35 3i09B1 LEU 211 H 0.16 0.50 -0.22 -0.55 8.37 8.27 3i09B1 LEU 211 HA 0.13 0.04 0.41 -0.75 4.35 4.17 3i09B1 LEU 211 HB2 0.10 0.08 0.05 -0.04 1.64 1.84 3i09B1 LEU 211 HB3 0.09 0.03 -0.06 -0.04 1.64 1.66 3i09B1 LEU 211 HG 0.25 -0.03 -0.02 -0.04 1.64 1.80 3i09B1 LEU 211 HD13 0.19 -0.01 -0.24 -0.04 0.93 0.83 3i09B1 LEU 211 HD23 0.08 0.00 -0.07 -0.04 0.89 0.87 3i09B1 LEU 212 H -0.03 0.52 -0.07 -0.55 8.37 8.24 3i09B1 LEU 212 HA -0.04 0.08 0.40 -0.75 4.35 4.03 3i09B1 LEU 212 HB2 -0.08 0.03 0.16 -0.04 1.64 1.71 3i09B1 LEU 212 HB3 -0.06 -0.01 0.02 -0.04 1.64 1.54 3i09B1 LEU 212 HG -0.14 0.08 0.07 -0.04 1.64 1.60 3i09B1 LEU 212 HD13 -0.17 -0.04 -0.06 -0.04 0.93 0.62 3i09B1 LEU 212 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.80 3i09B1 GLN 213 H 0.01 0.44 -0.28 -0.55 8.47 8.09 3i09B1 GLN 213 HA -0.06 0.04 0.40 -0.75 4.36 3.98 3i09B1 GLN 213 HB2 0.12 0.09 0.16 -0.04 2.15 2.47 3i09B1 GLN 213 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.01 3i09B1 GLN 213 HG2 0.04 -0.01 0.01 -0.04 2.40 2.40 3i09B1 GLN 213 HG3 0.03 0.11 0.04 -0.04 2.39 2.54 3i09B1 GLN 213 HE21 0.17 -0.06 -0.08 -0.04 6.97 6.96 3i09B1 GLN 213 HE22 0.04 -0.01 -0.11 -0.04 7.69 7.57 3i09B1 ALA 214 H -0.07 0.46 -0.17 -0.55 8.40 8.07 3i09B1 ALA 214 HA -1.62 -0.02 0.22 -0.75 4.34 2.16 3i09B1 ALA 214 HB3 0.02 0.01 -0.01 -0.04 1.41 1.40 3i09B1 GLN 215 H -0.12 0.55 -0.19 -0.55 8.47 8.16 3i09B1 GLN 215 HA -0.10 0.09 0.31 -0.75 4.36 3.90 3i09B1 GLN 215 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.11 3i09B1 GLN 215 HB3 -0.06 0.06 0.10 -0.04 2.02 2.08 3i09B1 GLN 215 HG2 -0.05 -0.01 -0.16 -0.04 2.40 2.15 3i09B1 GLN 215 HG3 -0.04 0.05 0.04 -0.04 2.39 2.39 3i09B1 GLN 215 HE21 0.00 0.05 -0.09 -0.04 6.97 6.89 3i09B1 GLN 215 HE22 -0.02 0.03 0.03 -0.04 7.69 7.69 3i09B1 SER 216 H -0.14 0.42 -0.29 -0.55 8.46 7.90 3i09B1 SER 216 HA -0.06 0.02 0.39 -0.75 4.49 4.08 3i09B1 SER 216 HB2 -0.04 -0.09 0.09 -0.04 3.95 3.86 3i09B1 SER 216 HB3 -0.06 0.05 0.13 -0.04 3.93 4.00 3i09B1 SER 217 H -0.27 0.39 -0.44 -0.55 8.46 7.60 3i09B1 SER 217 HA -0.02 0.03 0.51 -0.75 4.49 4.26 3i09B1 SER 217 HB2 0.16 -0.05 0.03 -0.04 3.95 4.05 3i09B1 SER 217 HB3 -0.31 -0.01 0.05 -0.04 3.93 3.62 3i09B1 LYS 218 H -0.07 0.49 -0.39 -0.55 8.42 7.89 3i09B1 LYS 218 HA -0.03 0.12 0.24 -0.75 4.32 3.90 3i09B1 LYS 218 HB2 0.01 0.13 0.14 -0.04 1.87 2.10 3i09B1 LYS 218 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 3i09B1 LYS 218 HG2 -0.02 0.06 -0.04 -0.04 1.46 1.41 3i09B1 LYS 218 HG3 -0.01 0.11 -0.32 -0.04 1.46 1.20 3i09B1 LYS 218 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 3i09B1 LYS 218 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 3i09B1 LYS 218 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 3i09B1 LYS 218 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.88 3i09B1 ALA 219 H -0.00 -0.02 -0.51 -0.55 8.40 7.33 3i09B1 ALA 219 HA 0.03 -0.04 0.29 -0.75 4.34 3.87 3i09B1 ALA 219 HB3 0.07 -0.00 -0.30 -0.04 1.41 1.14 3i09B1 GLN 220 H -0.04 0.01 0.20 -0.55 8.47 8.10 3i09B1 GLN 220 HA -0.08 0.21 0.66 -0.75 4.36 4.39 3i09B1 GLN 220 HB2 -0.10 -0.09 0.24 -0.04 2.15 2.16 3i09B1 GLN 220 HB3 -0.11 0.03 0.09 -0.04 2.02 2.00 3i09B1 GLN 220 HG2 -0.04 0.07 0.12 -0.04 2.40 2.52 3i09B1 GLN 220 HG3 -0.02 -0.01 0.16 -0.04 2.39 2.48 3i09B1 GLN 220 HE21 0.00 0.06 0.15 -0.04 6.97 7.14 3i09B1 GLN 220 HE22 -0.01 0.01 0.09 -0.04 7.69 7.74 3i09B1 ILE 221 H -0.27 0.33 0.08 -0.55 8.25 7.85 3i09B1 ILE 221 HA -0.39 0.48 0.87 -0.75 4.18 4.39 3i09B1 ILE 221 HB -1.69 -0.11 -0.02 -0.04 1.89 0.04 3i09B1 ILE 221 HG12 -0.48 -0.07 -0.24 -0.04 1.49 0.66 3i09B1 ILE 221 HG13 -0.89 0.03 -0.22 -0.04 1.21 0.09 3i09B1 ILE 221 HG23 -1.45 -0.03 -0.34 -0.04 0.93 -0.93 3i09B1 ILE 221 HD13 -0.31 0.08 -0.19 -0.04 0.88 0.42 3i09B1 LEU 222 H -0.24 0.80 0.20 -0.55 8.37 8.59 3i09B1 LEU 222 HA -0.06 0.23 0.88 -0.75 4.35 4.65 3i09B1 LEU 222 HB2 -0.04 0.10 -0.07 -0.04 1.64 1.59 3i09B1 LEU 222 HB3 -0.07 -0.01 0.10 -0.04 1.64 1.61 3i09B1 LEU 222 HG 0.04 -0.12 -0.35 -0.04 1.64 1.17 3i09B1 LEU 222 HD13 0.15 0.06 -0.10 -0.04 0.93 0.99 3i09B1 LEU 222 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 3i09B1 GLY 223 H -0.17 0.59 0.16 -0.55 8.43 8.46 3i09B1 GLY 223 HA2 0.05 0.16 0.78 -0.51 4.01 4.50 3i09B1 GLY 223 HA3 0.09 -0.01 0.28 -0.51 4.01 3.86 3i09B1 LEU 224 H 0.14 0.78 0.33 -0.55 8.37 9.08 3i09B1 LEU 224 HA 0.19 0.15 0.74 -0.75 4.35 4.68 3i09B1 LEU 224 HB2 0.12 -0.07 0.38 -0.04 1.64 2.02 3i09B1 LEU 224 HB3 0.13 -0.12 0.10 -0.04 1.64 1.71 3i09B1 LEU 224 HG 0.04 0.18 -0.11 -0.04 1.64 1.71 3i09B1 LEU 224 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 3i09B1 LEU 224 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.75 3i09B1 ALA 225 H 0.28 0.62 0.17 -0.55 8.40 8.92 3i09B1 ALA 225 HA 0.11 0.11 0.70 -0.75 4.34 4.51 3i09B1 ALA 225 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 3i09B1 ASN 226 H 0.30 0.62 -0.22 -0.55 8.53 8.68 3i09B1 ASN 226 HA 0.58 -0.06 0.52 -0.75 4.76 5.05 3i09B1 ASN 226 HB2 0.53 -0.18 0.11 -0.04 2.88 3.30 3i09B1 ASN 226 HB3 0.54 0.06 -0.16 -0.04 2.79 3.19 3i09B1 ASN 226 HD21 0.04 0.12 -0.23 -0.04 7.03 6.92 3i09B1 ASN 226 HD22 0.62 -0.03 -0.26 -0.04 7.74 8.03 3i09B1 ALA 227 H 0.47 0.12 0.19 -0.55 8.40 8.64 3i09B1 ALA 227 HA 0.30 0.43 0.79 -0.75 4.34 5.11 3i09B1 ALA 227 HB3 0.15 0.00 -0.04 -0.04 1.41 1.48 3i09B1 GLY 228 H 0.36 0.31 0.20 -0.55 8.43 8.75 3i09B1 GLY 228 HA2 0.34 0.11 0.43 -0.51 4.01 4.37 3i09B1 GLY 228 HA3 0.48 0.00 0.34 -0.51 4.01 4.32 3i09B1 GLY 229 H 0.12 0.36 0.34 -0.55 8.43 8.70 3i09B1 GLY 229 HA2 0.11 0.12 0.43 -0.51 4.01 4.16 3i09B1 GLY 229 HA3 0.08 0.06 0.44 -0.51 4.01 4.08 3i09B1 ASP 230 H 0.17 0.16 -0.03 -0.55 8.40 8.15 3i09B1 ASP 230 HA 0.26 0.14 0.60 -0.75 4.63 4.88 3i09B1 ASP 230 HB2 0.34 0.07 0.20 -0.04 2.71 3.28 3i09B1 ASP 230 HB3 0.35 0.07 -0.05 -0.04 2.70 3.02 3i09B1 THR 231 H 0.19 0.24 -0.48 -0.55 8.28 7.68 3i09B1 THR 231 HA 0.02 0.07 0.39 -0.75 4.39 4.12 3i09B1 THR 231 HB 0.15 0.08 -0.01 -0.04 4.32 4.49 3i09B1 THR 231 HG23 0.08 0.04 -0.11 -0.04 1.22 1.19 3i09B1 VAL 232 H 0.09 0.40 -0.15 -0.55 8.24 8.03 3i09B1 VAL 232 HA 0.02 0.11 0.33 -0.75 4.13 3.84 3i09B1 VAL 232 HB 0.08 -0.04 0.14 -0.04 2.12 2.26 3i09B1 VAL 232 HG13 0.04 0.02 -0.15 -0.04 0.97 0.84 3i09B1 VAL 232 HG23 0.10 0.03 0.02 -0.04 0.95 1.06 3i09B1 ASN 233 H 0.04 0.63 -0.07 -0.55 8.53 8.58 3i09B1 ASN 233 HA 0.03 0.06 0.41 -0.75 4.76 4.51 3i09B1 ASN 233 HB2 0.22 0.02 0.17 -0.04 2.88 3.25 3i09B1 ASN 233 HB3 0.28 -0.04 -0.00 -0.04 2.79 2.99 3i09B1 ASN 233 HD21 0.10 -0.06 0.00 -0.04 7.03 7.04 3i09B1 ASN 233 HD22 0.18 -0.04 -0.05 -0.04 7.74 7.79 3i09B1 ALA 234 H -0.40 0.51 -0.29 -0.55 8.40 7.68 3i09B1 ALA 234 HA -0.62 -0.05 0.42 -0.75 4.34 3.33 3i09B1 ALA 234 HB3 -0.68 0.01 0.05 -0.04 1.41 0.74 3i09B1 ILE 235 H -0.11 0.58 -0.16 -0.55 8.25 8.01 3i09B1 ILE 235 HA -0.05 0.04 0.44 -0.75 4.18 3.85 3i09B1 ILE 235 HB -0.03 0.08 0.12 -0.04 1.89 2.02 3i09B1 ILE 235 HG12 -0.03 0.00 -0.02 -0.04 1.49 1.40 3i09B1 ILE 235 HG13 -0.04 -0.01 0.02 -0.04 1.21 1.14 3i09B1 ILE 235 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 3i09B1 ILE 235 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 3i09B1 LYS 236 H -0.05 0.52 -0.12 -0.55 8.42 8.22 3i09B1 LYS 236 HA -0.05 0.08 0.41 -0.75 4.32 4.00 3i09B1 LYS 236 HB2 -0.01 0.05 0.16 -0.04 1.87 2.02 3i09B1 LYS 236 HB3 -0.04 -0.03 0.04 -0.04 1.79 1.71 3i09B1 LYS 236 HG2 -0.03 0.03 0.05 -0.04 1.46 1.46 3i09B1 LYS 236 HG3 -0.02 0.15 0.06 -0.04 1.46 1.60 3i09B1 LYS 236 HD2 0.01 -0.08 -0.09 -0.04 1.69 1.49 3i09B1 LYS 236 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 3i09B1 LYS 236 HE2 -0.02 0.07 0.01 -0.04 2.99 3.01 3i09B1 LYS 236 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 3i09B1 ALA 237 H -0.02 0.51 -0.23 -0.55 8.40 8.12 3i09B1 ALA 237 HA -0.13 0.02 0.41 -0.75 4.34 3.89 3i09B1 ALA 237 HB3 0.25 -0.01 0.06 -0.04 1.41 1.67 3i09B1 ALA 238 H -0.00 0.56 -0.19 -0.55 8.40 8.22 3i09B1 ALA 238 HA 0.09 -0.02 0.34 -0.75 4.34 4.00 3i09B1 ALA 238 HB3 -0.01 0.04 0.05 -0.04 1.41 1.46 3i09B1 LYS 239 H -0.05 0.50 -0.28 -0.55 8.42 8.04 3i09B1 LYS 239 HA -0.04 -0.00 0.48 -0.75 4.32 4.01 3i09B1 LYS 239 HB2 -0.05 0.04 0.10 -0.04 1.87 1.92 3i09B1 LYS 239 HB3 -0.07 0.10 0.19 -0.04 1.79 1.97 3i09B1 LYS 239 HG2 -0.07 -0.01 -0.11 -0.04 1.46 1.22 3i09B1 LYS 239 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 3i09B1 LYS 239 HD2 -0.05 0.06 0.01 -0.04 1.69 1.67 3i09B1 LYS 239 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 3i09B1 LYS 239 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.84 3i09B1 LYS 239 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.88 3i09B1 GLU 240 H -0.18 0.54 -0.02 -0.55 8.60 8.39 3i09B1 GLU 240 HA -0.21 0.03 0.33 -0.75 4.29 3.68 3i09B1 GLU 240 HB2 -0.32 0.05 0.14 -0.04 2.09 1.91 3i09B1 GLU 240 HB3 -0.79 -0.00 0.18 -0.04 1.99 1.34 3i09B1 GLU 240 HG2 -0.77 0.02 -0.18 -0.04 2.34 1.36 3i09B1 GLU 240 HG3 -0.32 -0.01 0.04 -0.04 2.34 2.00 3i09B1 PHE 241 H -0.15 0.58 -0.19 -0.55 8.34 8.03 3i09B1 PHE 241 HA -0.01 0.17 0.75 -0.75 4.62 4.78 3i09B1 PHE 241 HB2 -0.00 0.02 0.06 -0.04 3.15 3.19 3i09B1 PHE 241 HB3 -0.01 -0.02 0.15 -0.04 3.06 3.15 3i09B1 PHE 241 HD2 0.01 0.07 -0.04 -0.04 7.28 7.28 3i09B1 PHE 241 HE2 0.02 -0.07 -0.01 -0.04 7.38 7.27 3i09B1 PHE 241 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.25 3i09B1 GLY 242 H -0.00 0.44 -0.54 -0.55 8.43 7.78 3i09B1 GLY 242 HA2 0.00 0.05 0.30 -0.51 4.01 3.85 3i09B1 GLY 242 HA3 0.03 0.05 0.30 -0.51 4.01 3.87 3i09B1 ILE 243 H 0.06 0.33 -0.24 -0.55 8.25 7.85 3i09B1 ILE 243 HA 0.01 0.10 0.38 -0.75 4.18 3.92 3i09B1 ILE 243 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 3i09B1 ILE 243 HG12 0.14 0.03 -0.08 -0.04 1.49 1.53 3i09B1 ILE 243 HG13 0.09 -0.13 -0.08 -0.04 1.21 1.05 3i09B1 ILE 243 HG23 0.00 0.00 -0.11 -0.04 0.93 0.79 3i09B1 ILE 243 HD13 0.04 0.03 -0.18 -0.04 0.88 0.73 3i09B1 THR 244 H -0.01 0.24 -0.22 -0.55 8.28 7.74 3i09B1 THR 244 HA -0.03 0.14 0.37 -0.75 4.39 4.11 3i09B1 THR 244 HB -0.03 0.07 0.05 -0.04 4.32 4.37 3i09B1 THR 244 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.98 3i09B1 LYS 245 H -0.01 0.21 -0.58 -0.55 8.42 7.49 3i09B1 LYS 245 HA -0.02 0.06 0.63 -0.75 4.32 4.23 3i09B1 LYS 245 HB2 -0.01 0.27 0.09 -0.04 1.87 2.18 3i09B1 LYS 245 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.72 3i09B1 LYS 245 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 3i09B1 LYS 245 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.33 3i09B1 LYS 245 HD2 -0.00 0.07 0.05 -0.04 1.69 1.78 3i09B1 LYS 245 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3i09B1 LYS 245 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3i09B1 LYS 245 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 3i09B1 THR 246 H -0.02 0.39 -0.27 -0.55 8.28 7.83 3i09B1 THR 246 HA -0.03 0.21 0.82 -0.75 4.39 4.63 3i09B1 THR 246 HB -0.03 0.01 0.05 -0.04 4.32 4.31 3i09B1 THR 246 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.99 3i09B1 LYS 248 HA -0.09 -0.09 0.27 -0.75 4.32 3.66 3i09B1 LYS 248 HB2 -0.16 0.05 0.07 -0.04 1.87 1.79 3i09B1 LYS 248 HB3 -0.13 -0.02 -0.08 -0.04 1.79 1.52 3i09B1 LYS 248 HG2 -0.07 -0.02 0.04 -0.04 1.46 1.37 3i09B1 LYS 248 HG3 -0.08 0.05 -0.01 -0.04 1.46 1.38 3i09B1 LYS 248 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.55 3i09B1 LYS 248 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 3i09B1 LYS 248 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 3i09B1 LYS 248 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 3i09B1 LEU 249 H -0.08 0.11 0.12 -0.55 8.37 7.97 3i09B1 LEU 249 HA -0.11 0.18 0.82 -0.75 4.35 4.48 3i09B1 LEU 249 HB2 -0.05 0.00 0.08 -0.04 1.64 1.64 3i09B1 LEU 249 HB3 -0.04 -0.09 -0.01 -0.04 1.64 1.46 3i09B1 LEU 249 HG -0.05 0.06 0.01 -0.04 1.64 1.61 3i09B1 LEU 249 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.81 3i09B1 LEU 249 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.66 3i09B1 ALA 250 H -0.15 0.72 0.27 -0.55 8.40 8.69 3i09B1 ALA 250 HA -0.04 0.21 0.77 -0.75 4.34 4.52 3i09B1 ALA 250 HB3 -0.14 -0.00 0.01 -0.04 1.41 1.23 3i09B1 ALA 251 H 0.02 0.33 -0.03 -0.55 8.40 8.18 3i09B1 ALA 251 HA 0.08 -0.00 0.73 -0.75 4.34 4.39 3i09B1 ALA 251 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 3i09B1 LEU 252 H 0.15 0.31 0.29 -0.55 8.37 8.57 3i09B1 LEU 252 HA 0.13 0.12 0.38 -0.75 4.35 4.23 3i09B1 LEU 252 HB2 0.18 0.11 0.11 -0.04 1.64 2.00 3i09B1 LEU 252 HB3 0.14 -0.07 0.00 -0.04 1.64 1.67 3i09B1 LEU 252 HG 0.26 0.12 -0.05 -0.04 1.64 1.93 3i09B1 LEU 252 HD13 0.39 -0.02 -0.27 -0.04 0.93 0.99 3i09B1 LEU 252 HD23 0.32 0.02 -0.13 -0.04 0.89 1.05 3i09B1 LEU 253 H 0.14 0.18 -0.05 -0.55 8.37 8.08 3i09B1 LEU 253 HA -0.07 0.32 0.42 -0.75 4.35 4.26 3i09B1 LEU 253 HB2 0.28 0.04 -0.03 -0.04 1.64 1.89 3i09B1 LEU 253 HB3 0.25 0.00 0.17 -0.04 1.64 2.03 3i09B1 LEU 253 HG -0.34 -0.07 0.00 -0.04 1.64 1.19 3i09B1 LEU 253 HD13 -0.62 0.04 0.08 -0.04 0.93 0.39 3i09B1 LEU 253 HD23 0.19 -0.05 -0.03 -0.04 0.89 0.97 3i09B1 PHE 255 HA 0.21 0.09 0.29 -0.75 4.62 4.46 3i09B1 PHE 255 HB2 0.18 -0.11 0.10 -0.04 3.15 3.27 3i09B1 PHE 255 HB3 0.21 -0.14 0.23 -0.04 3.06 3.31 3i09B1 PHE 255 HD2 0.10 -0.11 0.06 -0.04 7.28 7.30 3i09B1 PHE 255 HE2 -0.13 0.01 -0.00 -0.04 7.38 7.22 3i09B1 PHE 255 HZ -0.43 0.12 -0.02 -0.04 7.32 6.94 3i09B1 ILE 256 H 0.56 0.07 0.21 -0.55 8.25 8.54 3i09B1 ILE 256 HA 0.55 0.16 0.36 -0.75 4.18 4.49 3i09B1 ILE 256 HB 0.66 -0.00 0.21 -0.04 1.89 2.72 3i09B1 ILE 256 HG12 0.94 -0.01 0.01 -0.04 1.49 2.39 3i09B1 ILE 256 HG13 0.66 0.02 0.10 -0.04 1.21 1.95 3i09B1 ILE 256 HG23 0.45 0.01 -0.09 -0.04 0.93 1.27 3i09B1 ILE 256 HD13 0.71 0.05 0.09 -0.04 0.88 1.69 3i09B1 ASN 257 H 0.43 0.01 -0.16 -0.55 8.53 8.27 3i09B1 ASN 257 HA 0.52 0.15 0.43 -0.75 4.76 5.10 3i09B1 ASN 257 HB2 0.27 -0.09 -0.12 -0.04 2.88 2.90 3i09B1 ASN 257 HB3 0.28 0.07 -0.05 -0.04 2.79 3.05 3i09B1 ASN 257 HD21 0.17 0.04 -0.04 -0.04 7.03 7.15 3i09B1 ASN 257 HD22 0.29 0.05 -0.05 -0.04 7.74 7.98 3i09B1 ASP 258 H 0.32 0.21 -0.30 -0.55 8.40 8.08 3i09B1 ASP 258 HA 0.17 0.01 0.48 -0.75 4.63 4.54 3i09B1 ASP 258 HB2 0.19 0.29 0.12 -0.04 2.71 3.28 3i09B1 ASP 258 HB3 0.15 0.00 0.02 -0.04 2.70 2.82 3i09B1 VAL 259 H 0.19 0.40 -0.09 -0.55 8.24 8.19 3i09B1 VAL 259 HA -0.07 0.10 0.40 -0.75 4.13 3.80 3i09B1 VAL 259 HB 0.03 0.07 0.08 -0.04 2.12 2.27 3i09B1 VAL 259 HG13 -0.65 0.00 -0.19 -0.04 0.97 0.09 3i09B1 VAL 259 HG23 0.03 0.04 -0.06 -0.04 0.95 0.93 3i09B1 HIS 260 H 0.26 0.39 -0.19 -0.55 8.41 8.33 3i09B1 HIS 260 HA -0.22 0.01 0.34 -0.75 4.63 4.01 3i09B1 HIS 260 HB2 -0.06 -0.01 0.09 -0.04 3.26 3.24 3i09B1 HIS 260 HB3 0.09 0.07 0.14 -0.04 3.20 3.46 3i09B1 HIS 260 HD2 0.01 0.00 -0.18 -0.04 6.97 6.75 3i09B1 HIS 260 HE1 -0.34 0.03 -0.00 -0.04 7.75 7.39 3i09B1 ALA 261 H 0.13 0.35 -0.28 -0.55 8.40 8.04 3i09B1 ALA 261 HA 0.00 0.04 0.38 -0.75 4.34 4.01 3i09B1 ALA 261 HB3 0.09 -0.02 0.08 -0.04 1.41 1.52 3i09B1 LEU 262 H -0.04 0.38 -0.19 -0.55 8.37 7.97 3i09B1 LEU 262 HA -0.05 0.05 0.57 -0.75 4.35 4.16 3i09B1 LEU 262 HB2 -0.07 0.06 0.11 -0.04 1.64 1.70 3i09B1 LEU 262 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 3i09B1 LEU 262 HG 0.00 -0.09 -0.01 -0.04 1.64 1.50 3i09B1 LEU 262 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 3i09B1 LEU 262 HD23 -0.03 0.03 0.01 -0.04 0.89 0.86 3i09B1 GLY 263 H -0.19 0.49 -0.16 -0.55 8.43 8.02 3i09B1 GLY 263 HA2 -0.23 0.02 0.37 -0.51 4.01 3.66 3i09B1 GLY 263 HA3 -0.15 0.12 0.73 -0.51 4.01 4.19 3i09B1 LEU 264 H -0.19 0.16 0.12 -0.55 8.37 7.91 3i09B1 LEU 264 HA -0.18 0.09 0.43 -0.75 4.35 3.94 3i09B1 LEU 264 HB2 -0.09 -0.06 0.05 -0.04 1.64 1.50 3i09B1 LEU 264 HB3 -0.08 0.17 -0.10 -0.04 1.64 1.58 3i09B1 LEU 264 HG -0.29 -0.10 -0.02 -0.04 1.64 1.20 3i09B1 LEU 264 HD13 0.07 0.04 -0.15 -0.04 0.93 0.85 3i09B1 LEU 264 HD23 -0.26 0.04 -0.07 -0.04 0.89 0.56 3i09B1 GLU 265 H -0.09 0.06 -0.12 -0.55 8.60 7.90 3i09B1 GLU 265 HA -0.05 0.08 0.49 -0.75 4.29 4.05 3i09B1 GLU 265 HB2 -0.05 -0.04 0.12 -0.04 2.09 2.08 3i09B1 GLU 265 HB3 -0.06 -0.01 0.09 -0.04 1.99 1.96 3i09B1 GLU 265 HG2 -0.04 -0.01 -0.00 -0.04 2.34 2.24 3i09B1 GLU 265 HG3 -0.05 0.07 -0.17 -0.04 2.34 2.15 3i09B1 THR 266 H -0.08 0.12 -0.39 -0.55 8.28 7.37 3i09B1 THR 266 HA -0.05 0.11 0.43 -0.75 4.39 4.12 3i09B1 THR 266 HB -0.07 0.13 -0.03 -0.04 4.32 4.30 3i09B1 THR 266 HG23 -0.05 -0.02 -0.16 -0.04 1.22 0.95 3i09B1 THR 267 H -0.09 0.24 -0.12 -0.55 8.28 7.77 3i09B1 THR 267 HA -0.05 0.16 0.56 -0.75 4.39 4.30 3i09B1 THR 267 HB -0.07 -0.08 0.02 -0.04 4.32 4.16 3i09B1 THR 267 HG23 -0.06 -0.02 -0.12 -0.04 1.22 0.98 3i09B1 GLN 268 H -0.07 0.45 -0.19 -0.55 8.47 8.12 3i09B1 GLN 268 HA -0.04 0.06 0.16 -0.75 4.36 3.77 3i09B1 GLN 268 HB2 -0.03 -0.11 -0.09 -0.04 2.15 1.88 3i09B1 GLN 268 HB3 -0.05 0.07 0.15 -0.04 2.02 2.15 3i09B1 GLN 268 HG2 -0.04 0.20 -0.01 -0.04 2.40 2.50 3i09B1 GLN 268 HG3 -0.03 -0.02 -0.07 -0.04 2.39 2.23 3i09B1 GLN 268 HE21 -0.03 -0.15 0.09 -0.04 6.97 6.84 3i09B1 GLN 268 HE22 -0.04 0.47 0.22 -0.04 7.69 8.31 3i09B1 GLY 269 H -0.02 0.63 0.20 -0.55 8.43 8.70 3i09B1 GLY 269 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 3i09B1 GLY 269 HA3 -0.02 0.09 0.40 -0.51 4.01 3.97 3i09B1 LEU 270 H -0.02 0.52 -0.27 -0.55 8.37 8.05 3i09B1 LEU 270 HA -0.01 0.09 0.56 -0.75 4.35 4.23 3i09B1 LEU 270 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.65 3i09B1 LEU 270 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.52 3i09B1 LEU 270 HG -0.03 0.22 0.01 -0.04 1.64 1.81 3i09B1 LEU 270 HD13 -0.01 -0.06 -0.01 -0.04 0.93 0.80 3i09B1 LEU 270 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 3i09B1 VAL 271 H 0.01 0.19 0.26 -0.55 8.24 8.15 3i09B1 VAL 271 HA 0.03 0.14 0.88 -0.75 4.13 4.42 3i09B1 VAL 271 HB 0.03 -0.01 0.17 -0.04 2.12 2.26 3i09B1 VAL 271 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 3i09B1 VAL 271 HG23 0.01 0.06 -0.03 -0.04 0.95 0.95 3i09B1 LEU 272 H 0.04 0.28 0.25 -0.55 8.37 8.40 3i09B1 LEU 272 HA 0.04 0.19 0.73 -0.75 4.35 4.56 3i09B1 LEU 272 HB2 0.03 -0.04 0.06 -0.04 1.64 1.65 3i09B1 LEU 272 HB3 0.05 0.07 -0.19 -0.04 1.64 1.53 3i09B1 LEU 272 HG 0.11 0.05 -0.08 -0.04 1.64 1.68 3i09B1 LEU 272 HD13 0.10 -0.01 -0.37 -0.04 0.93 0.60 3i09B1 LEU 272 HD23 0.15 -0.02 -0.18 -0.04 0.89 0.81 3i09B1 THR 273 H 0.00 0.21 0.21 -0.55 8.28 8.16 3i09B1 THR 273 HA 0.00 0.46 1.10 -0.75 4.39 5.20 3i09B1 THR 273 HB -0.01 -0.07 0.21 -0.04 4.32 4.40 3i09B1 THR 273 HG23 -0.05 0.05 -0.16 -0.04 1.22 1.01 3i09B1 ASP 274 H 0.04 0.77 0.35 -0.55 8.40 9.01 3i09B1 ASP 274 HA 0.01 0.05 0.63 -0.75 4.63 4.57 3i09B1 ASP 274 HB2 0.01 0.01 -0.17 -0.04 2.71 2.52 3i09B1 ASP 274 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 3i09B1 SER 275 H 0.25 -0.03 0.20 -0.55 8.46 8.33 3i09B1 SER 275 HA 0.19 0.38 0.93 -0.75 4.49 5.24 3i09B1 SER 275 HB2 0.44 0.14 0.18 -0.04 3.95 4.67 3i09B1 SER 275 HB3 0.35 0.09 0.10 -0.04 3.93 4.42 3i09B1 TRP 276 H 0.39 0.10 0.09 -0.55 7.97 8.00 3i09B1 TRP 276 HA 0.04 0.20 0.59 -0.75 4.62 4.69 3i09B1 TRP 276 HB2 0.00 0.30 -0.19 -0.04 3.23 3.30 3i09B1 TRP 276 HB3 0.25 -0.23 -0.03 -0.04 3.23 3.18 3i09B1 TRP 276 HD1 -0.27 0.41 0.24 -0.04 7.22 7.56 3i09B1 TRP 276 HE1 0.01 0.31 0.07 -0.04 10.20 10.55 3i09B1 TRP 276 HE3 0.22 -0.16 -0.47 -0.04 7.59 7.14 3i09B1 TRP 276 HZ2 0.46 0.05 0.03 -0.04 7.44 7.94 3i09B1 TRP 276 HZ3 0.29 0.18 -0.21 -0.04 7.13 7.34 3i09B1 TRP 276 HH2 0.51 0.05 -0.04 -0.04 7.19 7.66 3i09B1 TYR 277 H -1.13 0.37 0.16 -0.55 8.29 7.14 3i09B1 TYR 277 HA -0.19 0.00 0.49 -0.75 4.56 4.10 3i09B1 TYR 277 HB2 -0.47 0.00 0.08 -0.04 3.06 2.63 3i09B1 TYR 277 HB3 -0.65 0.14 -0.00 -0.04 2.98 2.42 3i09B1 TYR 277 HD2 -0.61 -0.01 -0.27 -0.04 7.15 6.22 3i09B1 TYR 277 HE2 -0.92 0.12 -0.18 -0.04 6.85 5.83 3i09B1 TRP 278 H 0.01 0.24 0.13 -0.55 7.97 7.80 3i09B1 TRP 278 HA -1.05 0.13 0.17 -0.75 4.62 3.12 3i09B1 TRP 278 HB2 0.01 0.06 0.03 -0.04 3.23 3.30 3i09B1 TRP 278 HB3 0.08 0.12 0.12 -0.04 3.23 3.52 3i09B1 TRP 278 HD1 0.17 -0.04 0.12 -0.04 7.22 7.42 3i09B1 TRP 278 HE1 0.09 0.41 0.11 -0.04 10.20 10.78 3i09B1 TRP 278 HE3 -0.05 -0.05 -0.29 -0.04 7.59 7.16 3i09B1 TRP 278 HZ2 0.04 0.01 -0.42 -0.04 7.44 7.03 3i09B1 TRP 278 HZ3 -0.04 0.02 -0.11 -0.04 7.13 6.96 3i09B1 TRP 278 HH2 0.00 0.04 -0.12 -0.04 7.19 7.07 3i09B1 ASN 279 H -1.14 0.02 -0.30 -0.55 8.53 6.57 3i09B1 ASN 279 HA -0.58 0.00 0.56 -0.75 4.76 3.99 3i09B1 ASN 279 HB2 -0.73 0.00 0.10 -0.04 2.88 2.22 3i09B1 ASN 279 HB3 -2.80 0.01 -0.05 -0.04 2.79 -0.08 3i09B1 ASN 279 HD21 -0.17 0.04 -0.03 -0.04 7.03 6.83 3i09B1 ASN 279 HD22 -0.29 0.06 -0.01 -0.04 7.74 7.46 3i09B1 ARG 280 H -1.01 0.37 -0.40 -0.55 8.46 6.86 3i09B1 ARG 280 HA -0.67 0.08 0.33 -0.75 4.34 3.32 3i09B1 ARG 280 HB2 -1.88 -0.02 0.12 -0.04 1.90 0.08 3i09B1 ARG 280 HB3 -0.73 -0.07 0.10 -0.04 1.80 1.06 3i09B1 ARG 280 HG2 -0.33 -0.02 -0.24 -0.04 1.67 1.04 3i09B1 ARG 280 HG3 -0.50 0.01 0.01 -0.04 1.67 1.15 3i09B1 ARG 280 HD2 -0.16 0.03 -0.03 -0.04 3.22 3.02 3i09B1 ARG 280 HD3 -0.73 -0.01 -0.00 -0.04 3.22 2.44 3i09B1 ASP 281 H -0.29 0.11 0.03 -0.55 8.40 7.70 3i09B1 ASP 281 HA -0.11 0.26 0.49 -0.75 4.63 4.52 3i09B1 ASP 281 HB2 -0.04 -0.12 0.20 -0.04 2.71 2.71 3i09B1 ASP 281 HB3 -0.10 0.25 -0.02 -0.04 2.70 2.79 3i09B1 GLN 282 H -0.01 0.25 0.15 -0.55 8.47 8.31 3i09B1 GLN 282 HA 0.02 0.11 0.43 -0.75 4.36 4.17 3i09B1 GLN 282 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 3i09B1 GLN 282 HB3 0.03 0.02 0.13 -0.04 2.02 2.15 3i09B1 GLN 282 HG2 0.04 -0.00 -0.12 -0.04 2.40 2.28 3i09B1 GLN 282 HG3 0.03 0.00 0.06 -0.04 2.39 2.44 3i09B1 GLN 282 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 3i09B1 GLN 282 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.63 3i09B1 ALA 283 H 0.05 0.12 -0.11 -0.55 8.40 7.92 3i09B1 ALA 283 HA 0.13 0.12 0.32 -0.75 4.34 4.15 3i09B1 ALA 283 HB3 0.17 0.03 0.03 -0.04 1.41 1.60 3i09B1 SER 284 H 0.09 0.04 -0.22 -0.55 8.46 7.82 3i09B1 SER 284 HA 0.71 0.11 0.53 -0.75 4.49 5.08 3i09B1 SER 284 HB2 -0.39 -0.01 0.09 -0.04 3.95 3.60 3i09B1 SER 284 HB3 -0.07 0.12 0.14 -0.04 3.93 4.08 3i09B1 ARG 285 H 0.08 0.47 -0.05 -0.55 8.46 8.41 3i09B1 ARG 285 HA 0.31 0.00 0.45 -0.75 4.34 4.35 3i09B1 ARG 285 HB2 0.08 0.00 0.16 -0.04 1.90 2.10 3i09B1 ARG 285 HB3 0.15 0.00 -0.03 -0.04 1.80 1.89 3i09B1 ARG 285 HG2 0.22 -0.05 -0.03 -0.04 1.67 1.76 3i09B1 ARG 285 HG3 -0.06 0.00 0.03 -0.04 1.67 1.61 3i09B1 ARG 285 HD2 0.15 -0.00 -0.06 -0.04 3.22 3.27 3i09B1 ARG 285 HD3 -0.05 -0.01 -0.07 -0.04 3.22 3.04 3i09B1 GLN 286 H 0.13 0.65 -0.09 -0.55 8.47 8.62 3i09B1 GLN 286 HA 0.05 0.06 0.51 -0.75 4.36 4.23 3i09B1 GLN 286 HB2 0.09 0.06 0.14 -0.04 2.15 2.40 3i09B1 GLN 286 HB3 0.05 0.00 0.01 -0.04 2.02 2.04 3i09B1 GLN 286 HG2 0.04 -0.01 0.03 -0.04 2.40 2.41 3i09B1 GLN 286 HG3 0.06 0.03 0.07 -0.04 2.39 2.51 3i09B1 GLN 286 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 3i09B1 GLN 286 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 3i09B1 TRP 287 H 0.26 0.48 -0.14 -0.55 7.97 8.02 3i09B1 TRP 287 HA -0.23 0.07 0.56 -0.75 4.62 4.26 3i09B1 TRP 287 HB2 -0.62 0.04 0.15 -0.04 3.23 2.76 3i09B1 TRP 287 HB3 -0.17 0.06 0.15 -0.04 3.23 3.23 3i09B1 TRP 287 HD1 -0.94 0.02 0.04 -0.04 7.22 6.30 3i09B1 TRP 287 HE1 -2.01 0.10 0.01 -0.04 10.20 8.26 3i09B1 TRP 287 HE3 0.09 0.06 -0.20 -0.04 7.59 7.50 3i09B1 TRP 287 HZ2 -0.10 0.10 0.01 -0.04 7.44 7.40 3i09B1 TRP 287 HZ3 -0.36 -0.07 -0.13 -0.04 7.13 6.53 3i09B1 TRP 287 HH2 -0.25 -0.04 -0.29 -0.04 7.19 6.56 3i09B1 ALA 288 H 0.37 0.54 -0.15 -0.55 8.40 8.62 3i09B1 ALA 288 HA 0.02 -0.02 0.36 -0.75 4.34 3.94 3i09B1 ALA 288 HB3 0.35 0.01 0.08 -0.04 1.41 1.81 3i09B1 GLN 289 H 0.01 0.44 -0.31 -0.55 8.47 8.07 3i09B1 GLN 289 HA -0.07 0.01 0.46 -0.75 4.36 4.01 3i09B1 GLN 289 HB2 -0.03 0.16 0.18 -0.04 2.15 2.42 3i09B1 GLN 289 HB3 -0.05 -0.02 -0.00 -0.04 2.02 1.91 3i09B1 GLN 289 HG2 -0.08 -0.04 0.02 -0.04 2.40 2.26 3i09B1 GLN 289 HG3 0.00 0.13 0.04 -0.04 2.39 2.52 3i09B1 GLN 289 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.88 3i09B1 GLN 289 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.58 3i09B1 ARG 290 H -0.23 0.38 -0.22 -0.55 8.46 7.84 3i09B1 ARG 290 HA -0.17 0.04 0.41 -0.75 4.34 3.87 3i09B1 ARG 290 HB2 -0.57 0.11 0.19 -0.04 1.90 1.60 3i09B1 ARG 290 HB3 -0.28 -0.02 0.04 -0.04 1.80 1.50 3i09B1 ARG 290 HG2 -0.12 -0.04 0.02 -0.04 1.67 1.50 3i09B1 ARG 290 HG3 -0.15 0.16 0.12 -0.04 1.67 1.75 3i09B1 ARG 290 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.07 3i09B1 ARG 290 HD3 -0.18 -0.02 0.03 -0.04 3.22 3.00 3i09B1 TYR 291 H -0.53 0.44 -0.10 -0.55 8.29 7.55 3i09B1 TYR 291 HA -0.45 0.01 0.44 -0.75 4.56 3.81 3i09B1 TYR 291 HB2 -1.37 -0.01 0.09 -0.04 3.06 1.73 3i09B1 TYR 291 HB3 -0.45 0.11 0.22 -0.04 2.98 2.82 3i09B1 TYR 291 HD2 -0.24 0.17 0.09 -0.04 7.15 7.13 3i09B1 TYR 291 HE2 -0.07 0.04 -0.16 -0.04 6.85 6.62 3i09B1 PHE 292 H 0.02 0.64 -0.07 -0.55 8.34 8.39 3i09B1 PHE 292 HA -0.20 0.05 0.44 -0.75 4.62 4.15 3i09B1 PHE 292 HB2 -0.22 -0.00 0.07 -0.04 3.15 2.95 3i09B1 PHE 292 HB3 -0.17 0.05 0.11 -0.04 3.06 3.00 3i09B1 PHE 292 HD2 -0.24 -0.02 -0.23 -0.04 7.28 6.74 3i09B1 PHE 292 HE2 -0.04 -0.02 -0.17 -0.04 7.38 7.10 3i09B1 PHE 292 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.20 3i09B1 ALA 293 H -0.03 0.49 -0.24 -0.55 8.40 8.07 3i09B1 ALA 293 HA -0.01 -0.04 0.38 -0.75 4.34 3.92 3i09B1 ALA 293 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 3i09B1 LYS 294 H -0.28 0.31 -0.49 -0.55 8.42 7.41 3i09B1 LYS 294 HA -0.20 0.10 0.61 -0.75 4.32 4.07 3i09B1 LYS 294 HB2 -0.40 0.14 0.16 -0.04 1.87 1.73 3i09B1 LYS 294 HB3 -0.25 -0.13 0.10 -0.04 1.79 1.46 3i09B1 LYS 294 HG2 -0.18 0.01 -0.09 -0.04 1.46 1.16 3i09B1 LYS 294 HG3 -0.21 -0.01 -0.00 -0.04 1.46 1.20 3i09B1 LYS 294 HD2 -0.13 -0.07 0.01 -0.04 1.69 1.45 3i09B1 LYS 294 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.50 3i09B1 LYS 294 HE2 -0.10 0.03 -0.05 -0.04 2.99 2.83 3i09B1 LYS 294 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.82 3i09B1 LYS 296 HA -1.94 0.03 0.22 -0.75 4.32 1.87 3i09B1 LYS 296 HB2 -0.28 -0.08 0.15 -0.04 1.87 1.61 3i09B1 LYS 296 HB3 -0.34 -0.09 0.16 -0.04 1.79 1.48 3i09B1 LYS 296 HG2 -0.39 0.15 -0.36 -0.04 1.46 0.82 3i09B1 LYS 296 HG3 -0.22 -0.07 -0.00 -0.04 1.46 1.12 3i09B1 LYS 296 HD2 -0.24 -0.11 0.00 -0.04 1.69 1.30 3i09B1 LYS 296 HD3 -1.06 0.07 -0.02 -0.04 1.68 0.64 3i09B1 LYS 296 HE2 -0.11 -0.06 -0.02 -0.04 2.99 2.75 3i09B1 LYS 296 HE3 -0.00 -0.09 -0.03 -0.04 2.99 2.83 3i09B1 LYS 297 H -0.36 0.43 0.07 -0.55 8.42 8.01 3i09B1 LYS 297 HA -0.06 0.16 0.42 -0.75 4.32 4.09 3i09B1 LYS 297 HB2 -0.04 -0.01 -0.02 -0.04 1.87 1.76 3i09B1 LYS 297 HB3 -0.24 -0.09 0.05 -0.04 1.79 1.46 3i09B1 LYS 297 HG2 0.19 0.07 -0.00 -0.04 1.46 1.68 3i09B1 LYS 297 HG3 -0.02 0.07 -0.37 -0.04 1.46 1.10 3i09B1 LYS 297 HD2 0.07 -0.03 -0.06 -0.04 1.69 1.63 3i09B1 LYS 297 HD3 0.18 -0.08 -0.03 -0.04 1.68 1.70 3i09B1 LYS 297 HE2 0.13 0.02 -0.04 -0.04 2.99 3.06 3i09B1 LYS 297 HE3 0.06 0.07 -0.07 -0.04 2.99 3.01 3i09B1 PRO 299 HA -0.35 -0.11 0.11 -0.51 4.44 3.58 3i09B1 PRO 299 HB2 -0.02 -0.01 -0.10 -0.04 2.28 2.12 3i09B1 PRO 299 HB3 -1.30 0.07 0.05 -0.04 2.02 0.79 3i09B1 PRO 299 HG2 0.76 -0.10 0.04 -0.04 2.03 2.68 3i09B1 PRO 299 HG3 0.33 0.05 0.03 -0.04 2.03 2.40 3i09B1 PRO 299 HD2 -0.02 -0.06 -0.10 -0.04 3.68 3.46 3i09B1 PRO 299 HD3 0.01 0.20 -0.05 -0.04 3.65 3.76 3i09B1 SER 300 H 0.01 0.14 0.11 -0.55 8.46 8.17 3i09B1 SER 300 HA 0.37 0.14 0.85 -0.75 4.49 5.09 3i09B1 SER 300 HB2 0.21 -0.10 0.30 -0.04 3.95 4.31 3i09B1 SER 300 HB3 0.14 0.05 0.23 -0.04 3.93 4.32 3i09B1 SER 301 H 0.46 0.13 0.23 -0.55 8.46 8.73 3i09B1 SER 301 HA 0.43 0.16 0.37 -0.75 4.49 4.70 3i09B1 SER 301 HB2 0.49 0.13 0.09 -0.04 3.95 4.61 3i09B1 SER 301 HB3 0.51 0.18 0.23 -0.04 3.93 4.81 3i09B1 LEU 302 H 0.05 0.02 -0.16 -0.55 8.37 7.74 3i09B1 LEU 302 HA 0.03 0.18 0.43 -0.75 4.35 4.24 3i09B1 LEU 302 HB2 -0.12 0.19 0.09 -0.04 1.64 1.77 3i09B1 LEU 302 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 3i09B1 LEU 302 HG -0.52 -0.10 0.05 -0.04 1.64 1.04 3i09B1 LEU 302 HD13 -0.42 -0.02 -0.05 -0.04 0.93 0.40 3i09B1 LEU 302 HD23 0.23 0.03 -0.16 -0.04 0.89 0.96 3i09B1 GLN 303 H -0.04 0.06 -0.20 -0.55 8.47 7.74 3i09B1 GLN 303 HA -0.03 0.04 0.46 -0.75 4.36 4.09 3i09B1 GLN 303 HB2 -0.16 -0.03 0.07 -0.04 2.15 1.99 3i09B1 GLN 303 HB3 -0.09 0.14 -0.08 -0.04 2.02 1.95 3i09B1 GLN 303 HG2 0.12 -0.01 -0.39 -0.04 2.40 2.08 3i09B1 GLN 303 HG3 0.02 -0.08 -0.06 -0.04 2.39 2.23 3i09B1 GLN 303 HE21 0.11 0.30 -0.06 -0.04 6.97 7.27 3i09B1 GLN 303 HE22 0.11 0.17 -0.13 -0.04 7.69 7.81 3i09B1 ALA 304 H -0.28 0.43 -0.25 -0.55 8.40 7.76 3i09B1 ALA 304 HA -1.11 0.09 0.40 -0.75 4.34 2.96 3i09B1 ALA 304 HB3 -1.47 0.03 -0.01 -0.04 1.41 -0.08 3i09B1 ALA 305 H -0.46 0.41 -0.26 -0.55 8.40 7.54 3i09B1 ALA 305 HA -1.24 0.06 0.29 -0.75 4.34 2.69 3i09B1 ALA 305 HB3 -0.34 0.02 0.03 -0.04 1.41 1.08 3i09B1 ASP 306 H -0.24 0.45 -0.31 -0.55 8.40 7.75 3i09B1 ASP 306 HA -0.26 -0.01 0.34 -0.75 4.63 3.94 3i09B1 ASP 306 HB2 -0.12 0.15 0.14 -0.04 2.71 2.83 3i09B1 ASP 306 HB3 -0.29 0.04 -0.06 -0.04 2.70 2.36 3i09B1 TYR 307 H -0.05 0.36 -0.25 -0.55 8.29 7.80 3i09B1 TYR 307 HA -0.07 0.16 0.35 -0.75 4.56 4.25 3i09B1 TYR 307 HB2 0.23 -0.00 0.09 -0.04 3.06 3.33 3i09B1 TYR 307 HB3 -0.25 0.06 0.15 -0.04 2.98 2.89 3i09B1 TYR 307 HD2 0.25 0.08 -0.14 -0.04 7.15 7.29 3i09B1 TYR 307 HE2 0.22 -0.02 -0.00 -0.04 6.85 7.00 3i09B1 SER 308 H -0.23 0.47 -0.15 -0.55 8.46 7.99 3i09B1 SER 308 HA 0.07 0.00 0.30 -0.75 4.49 4.11 3i09B1 SER 308 HB2 -0.43 -0.06 0.05 -0.04 3.95 3.46 3i09B1 SER 308 HB3 -0.42 0.10 0.08 -0.04 3.93 3.65 3i09B1 SER 309 H -0.57 0.63 -0.21 -0.55 8.46 7.76 3i09B1 SER 309 HA -0.96 0.04 0.26 -0.75 4.49 3.08 3i09B1 SER 309 HB2 -0.83 -0.03 -0.03 -0.04 3.95 3.02 3i09B1 SER 309 HB3 -1.38 0.05 0.02 -0.04 3.93 2.57 3i09B1 VAL 310 H -0.29 0.41 -0.33 -0.55 8.24 7.48 3i09B1 VAL 310 HA -0.15 0.00 0.44 -0.75 4.13 3.67 3i09B1 VAL 310 HB -0.27 0.19 0.15 -0.04 2.12 2.15 3i09B1 VAL 310 HG13 -0.19 0.01 -0.19 -0.04 0.97 0.56 3i09B1 VAL 310 HG23 -0.22 -0.00 -0.00 -0.04 0.95 0.69 3i09B1 THR 311 H -0.20 0.50 -0.07 -0.55 8.28 7.96 3i09B1 THR 311 HA -0.11 0.04 0.43 -0.75 4.39 3.99 3i09B1 THR 311 HB 0.04 0.06 0.14 -0.04 4.32 4.52 3i09B1 THR 311 HG23 0.17 -0.01 -0.04 -0.04 1.22 1.30 3i09B1 THR 312 H -0.06 0.56 -0.19 -0.55 8.28 8.05 3i09B1 THR 312 HA 0.03 0.03 0.34 -0.75 4.39 4.03 3i09B1 THR 312 HB 0.00 0.06 0.11 -0.04 4.32 4.46 3i09B1 THR 312 HG23 0.11 0.01 -0.15 -0.04 1.22 1.14 3i09B1 TYR 313 H 0.01 0.62 -0.08 -0.55 8.29 8.29 3i09B1 TYR 313 HA -0.07 0.03 0.45 -0.75 4.56 4.22 3i09B1 TYR 313 HB2 -0.12 -0.02 0.08 -0.04 3.06 2.96 3i09B1 TYR 313 HB3 -0.17 0.08 0.17 -0.04 2.98 3.01 3i09B1 TYR 313 HD2 -0.11 0.02 -0.08 -0.04 7.15 6.94 3i09B1 TYR 313 HE2 -0.05 0.02 -0.09 -0.04 6.85 6.68 3i09B1 LEU 314 H -0.18 0.71 -0.12 -0.55 8.37 8.24 3i09B1 LEU 314 HA -0.49 -0.03 0.30 -0.75 4.35 3.37 3i09B1 LEU 314 HB2 -0.92 0.09 0.13 -0.04 1.64 0.91 3i09B1 LEU 314 HB3 -1.82 -0.04 0.03 -0.04 1.64 -0.24 3i09B1 LEU 314 HG -0.18 0.10 0.00 -0.04 1.64 1.51 3i09B1 LEU 314 HD13 -0.43 -0.02 -0.14 -0.04 0.93 0.30 3i09B1 LEU 314 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.54 3i09B1 LYS 315 H -0.12 0.68 -0.11 -0.55 8.42 8.31 3i09B1 LYS 315 HA 0.13 -0.02 0.54 -0.75 4.32 4.22 3i09B1 LYS 315 HB2 0.02 0.16 0.14 -0.04 1.87 2.15 3i09B1 LYS 315 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 3i09B1 LYS 315 HG2 0.19 -0.07 0.06 -0.04 1.46 1.60 3i09B1 LYS 315 HG3 0.22 0.07 0.07 -0.04 1.46 1.78 3i09B1 LYS 315 HD2 0.08 -0.01 -0.09 -0.04 1.69 1.63 3i09B1 LYS 315 HD3 0.07 0.04 0.01 -0.04 1.68 1.76 3i09B1 LYS 315 HE2 0.11 -0.02 0.01 -0.04 2.99 3.05 3i09B1 LYS 315 HE3 0.16 -0.04 -0.02 -0.04 2.99 3.04 3i09B1 ALA 316 H -0.13 0.47 -0.22 -0.55 8.40 7.98 3i09B1 ALA 316 HA -0.05 0.04 0.51 -0.75 4.34 4.08 3i09B1 ALA 316 HB3 -0.10 0.04 0.11 -0.04 1.41 1.43 3i09B1 VAL 317 H -0.37 0.58 -0.00 -0.55 8.24 7.89 3i09B1 VAL 317 HA -0.17 0.18 0.47 -0.75 4.13 3.85 3i09B1 VAL 317 HB -0.32 0.05 0.07 -0.04 2.12 1.88 3i09B1 VAL 317 HG13 -0.10 -0.00 -0.35 -0.04 0.97 0.48 3i09B1 VAL 317 HG23 -0.75 0.05 -0.01 -0.04 0.95 0.20 3i09B1 GLN 318 H -0.07 0.55 -0.16 -0.55 8.47 8.23 3i09B1 GLN 318 HA 0.01 -0.05 0.50 -0.75 4.36 4.06 3i09B1 GLN 318 HB2 0.16 0.05 0.17 -0.04 2.15 2.50 3i09B1 GLN 318 HB3 0.08 0.16 0.19 -0.04 2.02 2.41 3i09B1 GLN 318 HG2 0.04 0.02 -0.09 -0.04 2.40 2.33 3i09B1 GLN 318 HG3 0.06 -0.12 0.08 -0.04 2.39 2.37 3i09B1 GLN 318 HE21 0.08 -0.03 0.03 -0.04 6.97 7.01 3i09B1 GLN 318 HE22 0.09 0.07 0.04 -0.04 7.69 7.84 3i09B1 ALA 319 H -0.02 0.57 -0.13 -0.55 8.40 8.28 3i09B1 ALA 319 HA 0.00 -0.03 0.40 -0.75 4.34 3.96 3i09B1 ALA 319 HB3 -0.01 0.00 0.13 -0.04 1.41 1.50 3i09B1 ALA 320 H -0.04 0.70 -0.12 -0.55 8.40 8.39 3i09B1 ALA 320 HA -0.01 0.01 0.44 -0.75 4.34 4.02 3i09B1 ALA 320 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.31 3i09B1 GLY 321 H -0.02 0.30 -0.55 -0.55 8.43 7.61 3i09B1 GLY 321 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 3i09B1 GLY 321 HA3 -0.01 -0.03 0.52 -0.51 4.01 3.98 3i09B1 SER 322 H -0.03 0.49 -0.07 -0.55 8.46 8.30 3i09B1 SER 322 HA -0.01 0.06 0.60 -0.75 4.49 4.39 3i09B1 SER 322 HB2 -0.00 0.20 -0.26 -0.04 3.95 3.85 3i09B1 SER 322 HB3 -0.01 0.07 -0.23 -0.04 3.93 3.72 3i09B1 THR 323 H 0.00 0.16 0.11 -0.55 8.28 8.01 3i09B1 THR 323 HA -0.01 0.20 0.80 -0.75 4.39 4.63 3i09B1 THR 323 HB 0.07 0.02 0.14 -0.04 4.32 4.52 3i09B1 THR 323 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 3i09B1 ASP 324 H 0.02 0.02 -0.11 -0.55 8.40 7.78 3i09B1 ASP 324 HA 0.04 0.07 0.44 -0.75 4.63 4.42 3i09B1 ASP 324 HB2 0.02 0.06 0.12 -0.04 2.71 2.86 3i09B1 ASP 324 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 3i09B1 SER 325 H 0.07 0.16 0.26 -0.55 8.46 8.41 3i09B1 SER 325 HA 0.14 0.11 0.23 -0.75 4.49 4.20 3i09B1 SER 325 HB2 0.23 -0.08 0.03 -0.04 3.95 4.09 3i09B1 SER 325 HB3 0.07 0.06 0.31 -0.04 3.93 4.33 3i09B1 ASP 326 H 0.12 0.01 -0.07 -0.55 8.40 7.92 3i09B1 ASP 326 HA 0.06 0.17 0.52 -0.75 4.63 4.63 3i09B1 ASP 326 HB2 0.06 -0.08 0.06 -0.04 2.71 2.71 3i09B1 ASP 326 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 3i09B1 LYS 327 H 0.04 -0.02 -0.31 -0.55 8.42 7.58 3i09B1 LYS 327 HA 0.01 0.04 0.37 -0.75 4.32 3.99 3i09B1 LYS 327 HB2 0.02 -0.00 0.00 -0.04 1.87 1.84 3i09B1 LYS 327 HB3 0.00 0.07 -0.06 -0.04 1.79 1.76 3i09B1 LYS 327 HG2 0.01 0.03 0.00 -0.04 1.46 1.46 3i09B1 LYS 327 HG3 0.02 -0.11 -0.03 -0.04 1.46 1.29 3i09B1 LYS 327 HD2 0.01 -0.09 -0.02 -0.04 1.69 1.55 3i09B1 LYS 327 HD3 0.00 0.15 -0.02 -0.04 1.68 1.78 3i09B1 LYS 327 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3i09B1 LYS 327 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 3i09B1 VAL 328 H 0.04 0.48 -0.30 -0.55 8.24 7.91 3i09B1 VAL 328 HA -0.03 0.04 0.25 -0.75 4.13 3.64 3i09B1 VAL 328 HB 0.09 0.09 -0.01 -0.04 2.12 2.26 3i09B1 VAL 328 HG13 0.03 -0.04 0.01 -0.04 0.97 0.93 3i09B1 VAL 328 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 3i09B1 ALA 330 HA -0.02 -0.10 0.30 -0.75 4.34 3.77 3i09B1 ALA 330 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 3i09B1 GLN 331 H -0.01 0.57 -0.57 -0.55 8.47 7.91 3i09B1 GLN 331 HA -0.01 -0.02 0.47 -0.75 4.36 4.05 3i09B1 GLN 331 HB2 -0.03 0.10 0.17 -0.04 2.15 2.35 3i09B1 GLN 331 HB3 -0.02 -0.09 0.04 -0.04 2.02 1.91 3i09B1 GLN 331 HG2 -0.01 0.10 0.01 -0.04 2.40 2.46 3i09B1 GLN 331 HG3 -0.03 0.02 0.00 -0.04 2.39 2.35 3i09B1 GLN 331 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 3i09B1 GLN 331 HE22 -0.01 0.04 -0.13 -0.04 7.69 7.55 3i09B1 LEU 332 H -0.00 0.82 0.25 -0.55 8.37 8.89 3i09B1 LEU 332 HA 0.01 0.00 0.39 -0.75 4.35 4.00 3i09B1 LEU 332 HB2 0.01 0.08 -0.07 -0.04 1.64 1.62 3i09B1 LEU 332 HB3 0.02 -0.07 -0.10 -0.04 1.64 1.45 3i09B1 LEU 332 HG 0.02 0.15 0.07 -0.04 1.64 1.85 3i09B1 LEU 332 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.88 3i09B1 LEU 332 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.76 3i09B1 LYS 333 H -0.01 0.22 -0.45 -0.55 8.42 7.63 3i09B1 LYS 333 HA 0.00 0.17 0.55 -0.75 4.32 4.29 3i09B1 LYS 333 HB2 -0.03 0.06 0.00 -0.04 1.87 1.87 3i09B1 LYS 333 HB3 -0.03 -0.08 0.07 -0.04 1.79 1.71 3i09B1 LYS 333 HG2 -0.05 0.07 -0.27 -0.04 1.46 1.17 3i09B1 LYS 333 HG3 -0.04 -0.08 -0.22 -0.04 1.46 1.09 3i09B1 LYS 333 HD2 -0.07 0.03 -0.06 -0.04 1.69 1.55 3i09B1 LYS 333 HD3 -0.08 -0.11 -0.11 -0.04 1.68 1.34 3i09B1 LYS 333 HE2 -0.11 0.12 -0.11 -0.04 2.99 2.85 3i09B1 LYS 333 HE3 -0.07 -0.04 -0.14 -0.04 2.99 2.70 3i09B1 LYS 334 H -0.00 0.41 -0.54 -0.55 8.42 7.73 3i09B1 LYS 334 HA -0.01 0.08 0.71 -0.75 4.32 4.34 3i09B1 LYS 334 HB2 -0.01 0.05 0.02 -0.04 1.87 1.90 3i09B1 LYS 334 HB3 -0.00 0.15 0.21 -0.04 1.79 2.10 3i09B1 LYS 334 HG2 -0.01 -0.00 0.08 -0.04 1.46 1.49 3i09B1 LYS 334 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.38 3i09B1 LYS 334 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 3i09B1 LYS 334 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 3i09B1 LYS 334 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 3i09B1 LYS 334 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.90 3i09B1 LYS 336 HA 0.06 0.01 0.30 -0.75 4.32 3.93 3i09B1 LYS 336 HB2 0.02 -0.08 0.09 -0.04 1.87 1.86 3i09B1 LYS 336 HB3 0.03 0.00 0.01 -0.04 1.79 1.80 3i09B1 LYS 336 HG2 0.02 0.01 0.03 -0.04 1.46 1.49 3i09B1 LYS 336 HG3 -0.00 0.07 0.16 -0.04 1.46 1.65 3i09B1 LYS 336 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.67 3i09B1 LYS 336 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3i09B1 LYS 336 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3i09B1 LYS 336 HE3 -0.05 0.05 0.02 -0.04 2.99 2.97 3i09B1 ILE 337 H 0.03 0.76 0.28 -0.55 8.25 8.78 3i09B1 ILE 337 HA 0.03 0.14 0.83 -0.75 4.18 4.43 3i09B1 ILE 337 HB -0.04 -0.07 -0.09 -0.04 1.89 1.65 3i09B1 ILE 337 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.41 3i09B1 ILE 337 HG13 0.02 0.10 -0.27 -0.04 1.21 1.02 3i09B1 ILE 337 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.71 3i09B1 ILE 337 HD13 -0.08 -0.01 -0.26 -0.04 0.88 0.49 3i09B1 ASP 338 H 0.04 0.21 0.00 -0.55 8.40 8.11 3i09B1 ASP 338 HA 0.02 0.15 0.71 -0.75 4.63 4.75 3i09B1 ASP 338 HB2 0.03 0.10 -0.07 -0.04 2.71 2.72 3i09B1 ASP 338 HB3 0.04 0.01 0.09 -0.04 2.70 2.80 3i09B1 ASP 339 H -0.00 0.61 0.20 -0.55 8.40 8.66 3i09B1 ASP 339 HA 0.10 0.19 0.58 -0.75 4.63 4.75 3i09B1 ASP 339 HB2 0.19 -0.10 0.20 -0.04 2.71 2.97 3i09B1 ASP 339 HB3 0.10 0.19 -0.09 -0.04 2.70 2.86 3i09B1 PHE 340 H 0.33 0.20 0.11 -0.55 8.34 8.43 3i09B1 PHE 340 HA 0.10 0.03 0.24 -0.75 4.62 4.23 3i09B1 PHE 340 HB2 0.17 -0.01 -0.16 -0.04 3.15 3.10 3i09B1 PHE 340 HB3 0.07 0.04 0.08 -0.04 3.06 3.21 3i09B1 PHE 340 HD2 0.09 -0.02 -0.08 -0.04 7.28 7.23 3i09B1 PHE 340 HE2 -1.03 -0.01 -0.07 -0.04 7.38 6.23 3i09B1 PHE 340 HZ -1.97 0.09 0.04 -0.04 7.32 5.43 3i09B1 TYR 341 H -0.84 -0.01 -0.40 -0.55 8.29 6.49 3i09B1 TYR 341 HA -0.54 0.07 0.70 -0.75 4.56 4.04 3i09B1 TYR 341 HB2 -1.54 -0.03 -0.08 -0.04 3.06 1.37 3i09B1 TYR 341 HB3 -0.67 -0.01 0.01 -0.04 2.98 2.27 3i09B1 TYR 341 HD2 -0.73 -0.05 -0.15 -0.04 7.15 6.17 3i09B1 TYR 341 HE2 -0.26 0.02 -0.10 -0.04 6.85 6.46 3i09B1 ALA 342 H -0.14 0.10 -0.02 -0.55 8.40 7.79 3i09B1 ALA 342 HA -0.14 0.11 0.60 -0.75 4.34 4.16 3i09B1 ALA 342 HB3 -0.38 0.07 -0.17 -0.04 1.41 0.88 3i09B1 LYS 343 H -0.03 0.16 0.20 -0.55 8.42 8.20 3i09B1 LYS 343 HA -0.01 0.38 0.74 -0.75 4.32 4.68 3i09B1 LYS 343 HB2 0.01 -0.11 0.20 -0.04 1.87 1.94 3i09B1 LYS 343 HB3 0.02 0.08 0.10 -0.04 1.79 1.94 3i09B1 LYS 343 HG2 0.02 0.09 0.20 -0.04 1.46 1.72 3i09B1 LYS 343 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.31 3i09B1 LYS 343 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 3i09B1 LYS 343 HD3 0.02 0.04 0.04 -0.04 1.68 1.74 3i09B1 LYS 343 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3i09B1 LYS 343 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 3i09B1 GLY 344 H 0.00 0.62 0.29 -0.55 8.43 8.80 3i09B1 GLY 344 HA2 0.08 -0.04 0.37 -0.51 4.01 3.91 3i09B1 GLY 344 HA3 -0.05 0.28 0.68 -0.51 4.01 4.42 3i09B1 TYR 345 H -0.25 0.61 0.32 -0.55 8.29 8.42 3i09B1 TYR 345 HA -0.07 0.08 0.55 -0.75 4.56 4.38 3i09B1 TYR 345 HB2 -0.05 0.12 -0.01 -0.04 3.06 3.08 3i09B1 TYR 345 HB3 -0.04 -0.01 -0.23 -0.04 2.98 2.66 3i09B1 TYR 345 HD2 -0.06 0.08 -0.30 -0.04 7.15 6.83 3i09B1 TYR 345 HE2 -0.06 -0.11 -0.07 -0.04 6.85 6.56 3i09B1 ILE 346 H 0.05 0.29 0.05 -0.55 8.25 8.09 3i09B1 ILE 346 HA -0.26 0.24 0.68 -0.75 4.18 4.09 3i09B1 ILE 346 HB -0.03 0.14 -0.09 -0.04 1.89 1.87 3i09B1 ILE 346 HG12 -0.11 -0.02 -0.24 -0.04 1.49 1.08 3i09B1 ILE 346 HG13 -0.06 -0.09 -0.27 -0.04 1.21 0.75 3i09B1 ILE 346 HG23 -0.09 0.01 -0.21 -0.04 0.93 0.60 3i09B1 ILE 346 HD13 0.05 0.01 -0.13 -0.04 0.88 0.76 3i09B1 ARG 347 H -0.31 0.64 0.16 -0.55 8.46 8.39 3i09B1 ARG 347 HA 0.03 0.14 0.51 -0.75 4.34 4.27 3i09B1 ARG 347 HB2 -0.27 0.11 0.07 -0.04 1.90 1.76 3i09B1 ARG 347 HB3 -0.39 -0.06 0.09 -0.04 1.80 1.40 3i09B1 ARG 347 HG2 -0.86 -0.23 0.03 -0.04 1.67 0.57 3i09B1 ARG 347 HG3 -0.21 0.02 0.12 -0.04 1.67 1.56 3i09B1 ARG 347 HD2 -0.12 -0.03 0.00 -0.04 3.22 3.03 3i09B1 ARG 347 HD3 -0.09 0.07 -0.02 -0.04 3.22 3.14 3i09B1 THR 348 H -0.32 0.13 0.15 -0.55 8.28 7.68 3i09B1 THR 348 HA -0.19 0.18 0.40 -0.75 4.39 4.03 3i09B1 THR 348 HB -0.91 -0.10 0.09 -0.04 4.32 3.35 3i09B1 THR 348 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.05 3i09B1 ASP 349 H -0.83 0.03 -0.18 -0.55 8.40 6.87 3i09B1 ASP 349 HA -0.15 0.11 0.40 -0.75 4.63 4.24 3i09B1 ASP 349 HB2 -0.04 0.17 0.20 -0.04 2.71 2.99 3i09B1 ASP 349 HB3 -0.26 -0.03 0.08 -0.04 2.70 2.45 3i09B1 GLY 350 H -0.24 0.46 -0.54 -0.55 8.43 7.56 3i09B1 GLY 350 HA2 -0.11 0.16 0.32 -0.51 4.01 3.87 3i09B1 GLY 350 HA3 -0.08 0.21 0.75 -0.51 4.01 4.38 3i09B1 SER 351 H -0.24 -0.02 -0.27 -0.55 8.46 7.38 3i09B1 SER 351 HA -0.19 0.17 0.42 -0.75 4.49 4.14 3i09B1 SER 351 HB2 -0.33 -0.06 0.01 -0.04 3.95 3.53 3i09B1 SER 351 HB3 -0.56 0.10 -0.00 -0.04 3.93 3.43 3i09B1 ILE 353 HA -0.53 -0.12 0.25 -0.75 4.18 3.02 3i09B1 ILE 353 HB -0.92 -0.02 0.15 -0.04 1.89 1.05 3i09B1 ILE 353 HG12 -0.67 0.17 -0.45 -0.04 1.49 0.49 3i09B1 ILE 353 HG13 -0.34 -0.05 -0.11 -0.04 1.21 0.67 3i09B1 ILE 353 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.62 3i09B1 ILE 353 HD13 -0.39 -0.01 -0.18 -0.04 0.88 0.26 3i09B1 HIS 354 H -0.02 0.25 0.24 -0.55 8.41 8.34 3i09B1 HIS 354 HA -0.06 0.12 0.76 -0.75 4.63 4.69 3i09B1 HIS 354 HB2 -0.11 -0.03 0.16 -0.04 3.26 3.24 3i09B1 HIS 354 HB3 -0.15 0.08 -0.07 -0.04 3.20 3.02 3i09B1 HIS 354 HD2 -0.15 0.09 0.04 -0.04 6.97 6.90 3i09B1 HIS 354 HE1 -0.04 -0.08 -0.19 -0.04 7.75 7.40 3i09B1 ASP 355 H -0.01 0.15 0.20 -0.55 8.40 8.19 3i09B1 ASP 355 HA -0.15 0.16 0.43 -0.75 4.63 4.33 3i09B1 ASP 355 HB2 -0.16 0.01 0.16 -0.04 2.71 2.69 3i09B1 ASP 355 HB3 -0.31 0.02 0.07 -0.04 2.70 2.44 3i09B1 TYR 357 HA -0.05 0.00 0.47 -0.75 4.56 4.23 3i09B1 TYR 357 HB2 -0.08 -0.09 0.07 -0.04 3.06 2.93 3i09B1 TYR 357 HB3 -0.13 0.00 -0.03 -0.04 2.98 2.77 3i09B1 TYR 357 HD2 0.04 0.01 -0.14 -0.04 7.15 7.02 3i09B1 TYR 357 HE2 0.03 0.11 -0.06 -0.04 6.85 6.88 3i09B1 LEU 358 H 0.02 0.62 0.27 -0.55 8.37 8.73 3i09B1 LEU 358 HA 0.00 0.32 0.80 -0.75 4.35 4.72 3i09B1 LEU 358 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 3i09B1 LEU 358 HB3 0.00 -0.10 0.17 -0.04 1.64 1.66 3i09B1 LEU 358 HG 0.01 0.01 0.04 -0.04 1.64 1.66 3i09B1 LEU 358 HD13 0.02 0.05 -0.21 -0.04 0.93 0.75 3i09B1 LEU 358 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 3i09B1 GLU 360 HA 0.03 0.11 0.36 -0.75 4.29 4.04 3i09B1 GLU 360 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.02 3i09B1 GLU 360 HB3 0.01 -0.10 0.01 -0.04 1.99 1.87 3i09B1 GLU 360 HG2 0.00 0.05 -0.25 -0.04 2.34 2.11 3i09B1 GLU 360 HG3 0.00 0.15 -0.22 -0.04 2.34 2.23 3i09B1 VAL 361 H 0.02 0.67 0.17 -0.55 8.24 8.55 3i09B1 VAL 361 HA 0.00 0.11 0.64 -0.75 4.13 4.13 3i09B1 VAL 361 HB -0.03 0.09 0.11 -0.04 2.12 2.25 3i09B1 VAL 361 HG13 -0.11 0.01 -0.21 -0.04 0.97 0.62 3i09B1 VAL 361 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 3i09B1 LYS 362 H -0.01 0.68 0.27 -0.55 8.42 8.81 3i09B1 LYS 362 HA 0.00 0.03 0.29 -0.75 4.32 3.89 3i09B1 LYS 362 HB2 0.04 -0.03 -0.06 -0.04 1.87 1.77 3i09B1 LYS 362 HB3 0.02 0.11 -0.17 -0.04 1.79 1.71 3i09B1 LYS 362 HG2 0.02 0.00 -0.20 -0.04 1.46 1.24 3i09B1 LYS 362 HG3 0.03 -0.06 -0.52 -0.04 1.46 0.87 3i09B1 LYS 362 HD2 0.06 -0.13 -0.53 -0.04 1.69 1.05 3i09B1 LYS 362 HD3 0.04 0.09 -0.51 -0.04 1.68 1.26 3i09B1 LYS 362 HE2 0.01 -0.01 -0.16 -0.04 2.99 2.79 3i09B1 LYS 362 HE3 0.01 0.19 -0.25 -0.04 2.99 2.90 3i09B1 LYS 363 H -0.01 0.11 0.12 -0.55 8.42 8.09 3i09B1 LYS 363 HA -0.02 0.23 0.67 -0.75 4.32 4.43 3i09B1 LYS 363 HB2 -0.01 -0.10 0.04 -0.04 1.87 1.76 3i09B1 LYS 363 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 3i09B1 LYS 363 HG2 -0.02 0.10 0.04 -0.04 1.46 1.54 3i09B1 LYS 363 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 3i09B1 LYS 363 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3i09B1 LYS 363 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 3i09B1 LYS 363 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 3i09B1 LYS 363 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 3i09B1 PRO 364 HA -0.01 0.06 0.40 -0.51 4.44 4.39 3i09B1 PRO 364 HB2 -0.02 0.03 0.05 -0.04 2.28 2.31 3i09B1 PRO 364 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 3i09B1 PRO 364 HG2 -0.03 0.08 0.04 -0.04 2.03 2.07 3i09B1 PRO 364 HG3 -0.05 -0.11 -0.11 -0.04 2.03 1.72 3i09B1 PRO 364 HD2 -0.03 0.11 0.17 -0.04 3.68 3.89 3i09B1 PRO 364 HD3 -0.04 0.32 0.04 -0.04 3.65 3.93 3i09B1 SER 365 H -0.01 0.09 -0.29 -0.55 8.46 7.71 3i09B1 SER 365 HA 0.00 0.11 0.26 -0.75 4.49 4.12 3i09B1 SER 365 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 3i09B1 SER 365 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 3i09B1 GLU 366 H 0.01 0.35 -0.51 -0.55 8.60 7.90 3i09B1 GLU 366 HA 0.01 0.14 0.68 -0.75 4.29 4.38 3i09B1 GLU 366 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 3i09B1 GLU 366 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 3i09B1 GLU 366 HG2 0.00 0.05 -0.04 -0.04 2.34 2.31 3i09B1 GLU 366 HG3 0.00 -0.10 -0.11 -0.04 2.34 2.09 3i09B1 SER 367 H 0.03 0.42 -0.22 -0.55 8.46 8.15 3i09B1 SER 367 HA 0.07 0.02 0.57 -0.75 4.49 4.40 3i09B1 SER 367 HB2 0.10 -0.00 0.05 -0.04 3.95 4.06 3i09B1 SER 367 HB3 0.06 0.08 0.18 -0.04 3.93 4.22 3i09B1 LYS 368 H 0.08 0.06 0.21 -0.55 8.42 8.21 3i09B1 LYS 368 HA 0.04 0.21 0.49 -0.75 4.32 4.31 3i09B1 LYS 368 HB2 0.06 -0.05 0.05 -0.04 1.87 1.88 3i09B1 LYS 368 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 3i09B1 LYS 368 HG2 0.03 0.04 -0.19 -0.04 1.46 1.30 3i09B1 LYS 368 HG3 0.03 0.20 -0.10 -0.04 1.46 1.55 3i09B1 LYS 368 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 3i09B1 LYS 368 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 3i09B1 LYS 368 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 3i09B1 LYS 368 HE3 0.01 0.09 -0.00 -0.04 2.99 3.05 3i09B1 GLU 369 H 0.12 0.15 0.10 -0.55 8.60 8.42 3i09B1 GLU 369 HA 0.07 0.15 0.33 -0.75 4.29 4.09 3i09B1 GLU 369 HB2 0.09 0.04 0.14 -0.04 2.09 2.32 3i09B1 GLU 369 HB3 0.09 0.13 0.03 -0.04 1.99 2.21 3i09B1 GLU 369 HG2 0.30 -0.03 -0.25 -0.04 2.34 2.31 3i09B1 GLU 369 HG3 0.27 0.02 -0.10 -0.04 2.34 2.49 3i09B1 PRO 370 HA 0.03 0.02 0.42 -0.51 4.44 4.40 3i09B1 PRO 370 HB2 0.19 0.04 0.04 -0.04 2.28 2.51 3i09B1 PRO 370 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 3i09B1 PRO 370 HG2 0.06 0.07 0.05 -0.04 2.03 2.18 3i09B1 PRO 370 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 3i09B1 PRO 370 HD2 0.05 0.12 0.17 -0.04 3.68 3.98 3i09B1 PRO 370 HD3 0.05 0.16 0.14 -0.04 3.65 3.95 3i09B1 TRP 371 H -0.19 0.14 0.13 -0.55 7.97 7.50 3i09B1 TRP 371 HA -1.05 -0.01 0.26 -0.75 4.62 3.07 3i09B1 TRP 371 HB2 -0.46 0.26 0.07 -0.04 3.23 3.06 3i09B1 TRP 371 HB3 -0.23 -0.11 0.16 -0.04 3.23 3.01 3i09B1 TRP 371 HD1 -0.20 0.09 -0.36 -0.04 7.22 6.71 3i09B1 TRP 371 HE1 0.06 0.12 -0.06 -0.04 10.20 10.27 3i09B1 TRP 371 HE3 0.06 -0.04 -0.01 -0.04 7.59 7.56 3i09B1 TRP 371 HZ2 -0.25 0.13 0.03 -0.04 7.44 7.31 3i09B1 TRP 371 HZ3 0.16 -0.12 -0.21 -0.04 7.13 6.91 3i09B1 TRP 371 HH2 -0.28 -0.01 -0.02 -0.04 7.19 6.83 3i09B1 ASP 372 H 0.15 0.48 -0.41 -0.55 8.40 8.06 3i09B1 ASP 372 HA 0.22 0.00 0.64 -0.75 4.63 4.74 3i09B1 ASP 372 HB2 0.26 0.06 0.03 -0.04 2.71 3.02 3i09B1 ASP 372 HB3 0.15 -0.01 0.25 -0.04 2.70 3.05 3i09B1 TYR 373 H 0.02 0.17 0.17 -0.55 8.29 8.10 3i09B1 TYR 373 HA -0.08 0.27 0.84 -0.75 4.56 4.85 3i09B1 TYR 373 HB2 -0.72 -0.02 -0.01 -0.04 3.06 2.26 3i09B1 TYR 373 HB3 -0.34 0.01 0.00 -0.04 2.98 2.61 3i09B1 TYR 373 HD2 0.01 0.09 -0.31 -0.04 7.15 6.90 3i09B1 TYR 373 HE2 0.05 0.02 -0.07 -0.04 6.85 6.82 3i09B1 TYR 374 H 0.06 0.05 0.06 -0.55 8.29 7.91 3i09B1 TYR 374 HA -0.01 0.00 0.73 -0.75 4.56 4.53 3i09B1 TYR 374 HB2 -0.28 -0.10 -0.04 -0.04 3.06 2.60 3i09B1 TYR 374 HB3 -0.27 0.00 -0.27 -0.04 2.98 2.40 3i09B1 TYR 374 HD2 -0.04 0.09 -0.10 -0.04 7.15 7.05 3i09B1 TYR 374 HE2 0.20 -0.04 -0.04 -0.04 6.85 6.93 3i09B1 LYS 375 H 0.05 0.98 0.28 -0.55 8.42 9.18 3i09B1 LYS 375 HA -0.04 0.06 0.71 -0.75 4.32 4.29 3i09B1 LYS 375 HB2 -0.00 0.14 0.10 -0.04 1.87 2.07 3i09B1 LYS 375 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.73 3i09B1 LYS 375 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 3i09B1 LYS 375 HG3 0.01 -0.07 -0.24 -0.04 1.46 1.12 3i09B1 LYS 375 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 3i09B1 LYS 375 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 3i09B1 LYS 375 HE2 0.00 -0.04 -0.24 -0.04 2.99 2.68 3i09B1 LYS 375 HE3 0.00 0.07 -0.13 -0.04 2.99 2.90 3i09B1 VAL 376 H -0.10 0.10 0.02 -0.55 8.24 7.71 3i09B1 VAL 376 HA -0.12 0.16 0.61 -0.75 4.13 4.02 3i09B1 VAL 376 HB -0.06 -0.01 0.08 -0.04 2.12 2.09 3i09B1 VAL 376 HG13 0.04 0.01 -0.28 -0.04 0.97 0.71 3i09B1 VAL 376 HG23 -0.35 -0.02 -0.11 -0.04 0.95 0.44 3i09B1 VAL 377 H -0.02 0.64 0.53 -0.55 8.24 8.84 3i09B1 VAL 377 HA -0.01 0.08 0.61 -0.75 4.13 4.06 3i09B1 VAL 377 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 3i09B1 VAL 377 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 3i09B1 VAL 377 HG23 0.00 0.05 -0.28 -0.04 0.95 0.67 3i09B1 ALA 378 H 0.01 0.40 0.20 -0.55 8.40 8.46 3i09B1 ALA 378 HA 0.01 0.10 0.51 -0.75 4.34 4.21 3i09B1 ALA 378 HB3 -0.00 0.05 -0.08 -0.04 1.41 1.33 3i09B1 THR 379 H 0.01 0.22 0.13 -0.55 8.28 8.09 3i09B1 THR 379 HA -0.07 0.11 0.91 -0.75 4.39 4.59 3i09B1 THR 379 HB -0.00 0.01 0.13 -0.04 4.32 4.42 3i09B1 THR 379 HG23 -0.14 0.00 -0.14 -0.04 1.22 0.90 3i09B1 ILE 380 H -0.18 0.21 0.12 -0.55 8.25 7.85 3i09B1 ILE 380 HA -0.07 0.22 0.79 -0.75 4.18 4.36 3i09B1 ILE 380 HB -0.16 -0.01 0.10 -0.04 1.89 1.78 3i09B1 ILE 380 HG12 -0.06 0.08 -0.12 -0.04 1.49 1.35 3i09B1 ILE 380 HG13 -0.08 -0.15 -0.23 -0.04 1.21 0.71 3i09B1 ILE 380 HG23 -0.10 0.05 -0.20 -0.04 0.93 0.64 3i09B1 ILE 380 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.69 3i09B1 PRO 381 HA -0.05 0.03 0.41 -0.51 4.44 4.33 3i09B1 PRO 381 HB2 -0.00 -0.10 0.02 -0.04 2.28 2.15 3i09B1 PRO 381 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 3i09B1 PRO 381 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 3i09B1 PRO 381 HG3 -0.02 0.08 0.07 -0.04 2.03 2.11 3i09B1 PRO 381 HD2 -0.04 0.09 0.19 -0.04 3.68 3.88 3i09B1 PRO 381 HD3 -0.04 0.35 0.27 -0.04 3.65 4.19 3i09B1 GLY 382 H -0.01 0.13 0.05 -0.55 8.43 8.06 3i09B1 GLY 382 HA2 0.05 0.22 0.25 -0.51 4.01 4.02 3i09B1 GLY 382 HA3 0.08 0.05 0.08 -0.51 4.01 3.72 3i09B1 GLU 383 H 0.07 0.05 -0.26 -0.55 8.60 7.91 3i09B1 GLU 383 HA 0.13 0.11 0.33 -0.75 4.29 4.11 3i09B1 GLU 383 HB2 0.06 -0.02 -0.03 -0.04 2.09 2.06 3i09B1 GLU 383 HB3 0.09 0.03 0.02 -0.04 1.99 2.09 3i09B1 GLU 383 HG2 0.11 -0.08 -0.01 -0.04 2.34 2.33 3i09B1 GLU 383 HG3 0.09 0.02 -0.01 -0.04 2.34 2.41 3i09B1 GLN 384 H 0.01 0.24 -0.41 -0.55 8.47 7.76 3i09B1 GLN 384 HA 0.01 0.13 0.67 -0.75 4.36 4.41 3i09B1 GLN 384 HB2 -0.03 0.10 0.01 -0.04 2.15 2.18 3i09B1 GLN 384 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.94 3i09B1 GLN 384 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.34 3i09B1 GLN 384 HG3 0.00 -0.12 -0.08 -0.04 2.39 2.15 3i09B1 GLN 384 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 3i09B1 GLN 384 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 3i09B1 ALA 385 H -0.06 0.26 -0.24 -0.55 8.40 7.82 3i09B1 ALA 385 HA -0.20 0.03 0.41 -0.75 4.34 3.82 3i09B1 ALA 385 HB3 -0.46 -0.01 0.02 -0.04 1.41 0.91 3i09B1 PHE 386 H 0.08 0.33 -0.17 -0.55 8.34 8.03 3i09B1 PHE 386 HA -0.02 0.07 0.61 -0.75 4.62 4.53 3i09B1 PHE 386 HB2 -0.03 0.10 -0.01 -0.04 3.15 3.18 3i09B1 PHE 386 HB3 -0.02 -0.08 0.03 -0.04 3.06 2.96 3i09B1 PHE 386 HD2 -0.09 0.06 0.02 -0.04 7.28 7.23 3i09B1 PHE 386 HE2 -0.24 0.01 -0.01 -0.04 7.38 7.09 3i09B1 PHE 386 HZ -0.26 0.09 -0.09 -0.04 7.32 7.02 3i09B1 THR 387 H 0.22 0.01 0.07 -0.55 8.28 8.03 3i09B1 THR 387 HA 0.10 0.01 0.32 -0.75 4.39 4.07 3i09B1 THR 387 HB 0.23 -0.00 0.02 -0.04 4.32 4.53 3i09B1 THR 387 HG23 0.13 0.05 -0.20 -0.04 1.22 1.16 3i09B1 THR 388 H 0.07 0.05 0.14 -0.55 8.28 8.00 3i09B1 THR 388 HA 0.20 0.27 0.78 -0.75 4.39 4.88 3i09B1 THR 388 HB 0.02 -0.06 0.16 -0.04 4.32 4.40 3i09B1 THR 388 HG23 0.04 0.07 0.05 -0.04 1.22 1.34 3i09B1 LYS 389 H -0.08 0.20 0.15 -0.55 8.42 8.13 3i09B1 LYS 389 HA -1.47 0.11 0.43 -0.75 4.32 2.63 3i09B1 LYS 389 HB2 -0.71 0.03 0.14 -0.04 1.87 1.28 3i09B1 LYS 389 HB3 -0.37 -0.03 0.10 -0.04 1.79 1.45 3i09B1 LYS 389 HG2 -0.59 0.01 -0.11 -0.04 1.46 0.73 3i09B1 LYS 389 HG3 -1.69 0.06 0.06 -0.04 1.46 -0.15 3i09B1 LYS 389 HD2 -0.32 -0.01 -0.00 -0.04 1.69 1.31 3i09B1 LYS 389 HD3 -0.26 -0.03 -0.02 -0.04 1.68 1.33 3i09B1 LYS 389 HE2 -0.29 -0.07 -0.06 -0.04 2.99 2.52 3i09B1 LYS 389 HE3 -0.73 0.07 -0.16 -0.04 2.99 2.13 3i09B1 GLN 390 H -0.16 0.04 -0.15 -0.55 8.47 7.65 3i09B1 GLN 390 HA -0.15 0.10 0.34 -0.75 4.36 3.90 3i09B1 GLN 390 HB2 -0.09 -0.00 0.08 -0.04 2.15 2.10 3i09B1 GLN 390 HB3 -0.07 -0.05 0.04 -0.04 2.02 1.90 3i09B1 GLU 391 H -0.08 0.14 -0.47 -0.55 8.60 7.64 3i09B1 GLU 391 HA -0.05 0.23 0.76 -0.75 4.29 4.49 3i09B1 GLU 391 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 3i09B1 GLU 391 HB3 -0.03 -0.01 -0.07 -0.04 1.99 1.85 3i09B1 GLU 391 HG2 0.00 0.08 0.07 -0.04 2.34 2.45 3i09B1 GLU 391 HG3 0.03 -0.03 -0.09 -0.04 2.34 2.21 3i09B1 THR 392 H -0.12 0.30 -0.20 -0.55 8.28 7.71 3i09B1 THR 392 HA 0.09 -0.09 0.31 -0.75 4.39 3.95 3i09B1 THR 392 HB 0.02 0.08 0.08 -0.04 4.32 4.46 3i09B1 THR 392 HG23 -0.17 0.11 -0.00 -0.04 1.22 1.11 3i09B1 ARG 393 H 0.08 0.05 0.16 -0.55 8.46 8.19 3i09B1 ARG 393 HA 0.02 0.29 0.67 -0.75 4.34 4.56 3i09B1 ARG 393 HB2 0.03 -0.20 0.07 -0.04 1.90 1.76 3i09B1 ARG 393 HB3 0.02 0.00 0.13 -0.04 1.80 1.91 3i09B1 ARG 393 HG2 0.00 -0.05 -0.00 -0.04 1.67 1.58 3i09B1 ARG 393 HG3 0.00 0.23 -0.17 -0.04 1.67 1.69 3i09B1 ARG 393 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.20 3i09B1 ARG 393 HD3 0.03 0.05 -0.03 -0.04 3.22 3.23 3i09B1 CYS 394 H 0.15 0.09 -0.09 -0.55 8.50 8.10 3i09B1 CYS 394 HA 0.09 0.33 0.72 -0.75 4.58 4.97 3i09B1 CYS 394 HB2 0.16 0.29 0.14 -0.04 2.97 3.52 3i09B1 CYS 394 HB3 0.33 -0.03 0.18 -0.04 2.97 3.42 3i09B1 ALA 395 H 0.06 0.30 0.10 -0.55 8.40 8.31 3i09B1 ALA 395 HA 0.05 0.11 0.26 -0.75 4.34 4.01 3i09B1 ALA 395 HB3 0.03 0.01 0.03 -0.04 1.41 1.45 3i09B1 LEU 396 H 0.09 0.05 -0.43 -0.55 8.37 7.53 3i09B1 LEU 396 HA 0.07 0.14 0.57 -0.75 4.35 4.37 3i09B1 LEU 396 HB2 0.05 0.02 -0.16 -0.04 1.64 1.52 3i09B1 LEU 396 HB3 0.03 0.05 0.00 -0.04 1.64 1.68 3i09B1 LEU 396 HG 0.04 -0.09 -0.15 -0.04 1.64 1.41 3i09B1 LEU 396 HD13 0.02 0.02 -0.27 -0.04 0.93 0.66 3i09B1 LEU 396 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 3i09B1 TRP 397 H 0.25 0.44 -0.52 -0.55 7.97 7.59 3i09B1 TRP 397 HA 0.00 0.15 0.73 -0.75 4.62 4.74 3i09B1 TRP 397 HB2 0.00 -0.07 -0.07 -0.04 3.23 3.05 3i09B1 TRP 397 HB3 0.00 0.08 0.18 -0.04 3.23 3.46 3i09B1 TRP 397 HD1 0.01 0.16 -0.07 -0.04 7.22 7.28 3i09B1 TRP 397 HE1 0.02 0.02 -0.01 -0.04 10.20 10.19 3i09B1 TRP 397 HE3 0.01 -0.01 0.02 -0.04 7.59 7.57 3i09B1 TRP 397 HZ2 0.03 0.01 0.02 -0.04 7.44 7.47 3i09B1 TRP 397 HZ3 0.02 0.06 -0.26 -0.04 7.13 6.91 3i09B1 TRP 397 HH2 0.03 0.05 -0.06 -0.04 7.19 7.17 3i09B1 LYS 398 H 0.19 0.26 -0.21 -0.55 8.42 8.11 3i09B1 LYS 398 HA -0.00 0.19 0.42 -0.75 4.32 4.17