============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 20 0.900 6.439 -75.346 -16.511 -99.200 -91.000 PHE 22 1.000 7.955 -69.469 -19.658 -99.200 -91.000 HIS 25 0.900 19.867 -74.106 -29.513 -99.200 -91.000 HIS 28 0.900 27.796 -67.837 -28.224 -99.200 -91.000 PHE 33 1.000 17.434 -74.288 -25.504 -99.200 -91.000 HIS 39 0.900 18.826 -83.272 -14.798 -99.200 -91.000 HIS 48 0.900 11.912 -60.328 -30.475 -99.200 -91.000 HIS 54 0.900 7.989 -58.387 -22.730 -99.200 -91.000 TYR 59 0.840 6.121 -70.451 -14.764 -99.200 -91.000 PHE 77 1.000 21.751 -57.915 -22.217 -99.200 -91.000 TRP 88 1.040 14.462 -51.112 -12.621 -99.200 -91.000 TRP6 88 1.020 15.627 -51.800 -10.681 -99.200 -91.000 PHE 96 1.000 14.755 -61.055 -17.768 -99.200 -91.000 TRP 127 1.040 24.363 -59.365 -8.324 -99.200 -91.000 TRP6 127 1.020 24.608 -61.716 -8.366 -99.200 -91.000 HIS 129 0.900 29.109 -61.106 -10.704 -99.200 -91.000 HIS 136 0.900 33.762 -68.593 -8.778 -99.200 -91.000 TRP 162 1.040 29.568 -71.587 -26.515 -99.200 -91.000 TRP6 162 1.020 30.135 -71.246 -28.787 -99.200 -91.000 HIS 184 0.900 6.932 -68.465 7.072 -99.200 -91.000 PHE 226 1.000 -5.959 -55.736 8.423 -99.200 -91.000 PHE 235 1.000 -11.060 -48.224 -3.236 -99.200 -91.000 TYR 238 0.840 -4.027 -50.520 -14.264 -99.200 -91.000 TYR 260 0.840 -10.516 -37.697 -10.755 -99.200 -91.000 PHE 262 1.000 -14.424 -43.248 -2.793 -99.200 -91.000 PHE 279 1.000 2.363 -41.720 -1.677 -99.200 -91.000 HIS 285 0.900 1.679 -39.348 -11.517 -99.200 -91.000 HIS 293 0.900 -1.918 -33.648 -1.604 -99.200 -91.000 TRP 338 1.040 -10.676 -54.509 14.867 -99.200 -91.000 TRP6 338 1.020 -9.192 -52.791 14.211 -99.200 -91.000 TRP 344 1.040 -15.266 -46.168 4.368 -99.200 -91.000 TRP6 344 1.020 -15.325 -44.347 2.858 -99.200 -91.000 TYR 356 0.840 -20.277 -51.432 -15.310 -99.200 -91.000 HIS 367 0.900 -23.959 -45.155 -37.673 -99.200 -91.000 HIS 370 0.900 -18.451 -47.043 -26.308 -99.200 -91.000 PHE 372 1.000 -18.736 -49.761 -20.184 -99.200 -91.000 HIS 373 0.900 -22.170 -50.880 -25.460 -99.200 -91.000 HIS 381 0.900 -17.539 -65.690 -21.711 -99.200 -91.000 TYR 396 0.840 -3.672 -49.324 -20.009 -99.200 -91.000 TRP 398 1.040 -12.503 -47.263 -24.070 -99.200 -91.000 TRP6 398 1.020 -14.426 -46.207 -23.184 -99.200 -91.000 PHE 411 1.000 -6.320 -56.123 -15.083 -99.200 -91.000 HIS 414 0.900 0.616 -51.891 -21.401 -99.200 -91.000 TYR 416 0.840 5.246 -47.188 -11.506 -99.200 -91.000 PHE 424 1.000 0.620 -63.137 -29.268 -99.200 -91.000 TYR 452 0.840 5.473 -53.092 -30.394 -99.200 -91.000 PHE 457 1.000 -2.051 -65.131 -32.849 -99.200 -91.000 TRP 477 1.040 0.656 -47.347 -34.143 -99.200 -91.000 TRP6 477 1.020 1.603 -49.131 -32.911 -99.200 -91.000 HIS 482 0.900 -8.969 -41.370 -28.777 -99.200 -91.000 PHE 483 1.000 -0.213 -35.717 -26.809 -99.200 -91.000 TYR 503 0.840 -3.876 -56.772 -37.013 -99.200 -91.000 HIS 504 0.900 -9.533 -62.204 -39.640 -99.200 -91.000 PHE 510 1.000 2.925 -67.165 -37.792 -99.200 -91.000 TYR 515 0.840 -13.149 -68.088 -33.219 -99.200 -91.000 HIS 516 0.900 -12.415 -58.984 -38.620 -99.200 -91.000 PHE 523 1.000 -15.420 -59.742 -28.142 -99.200 -91.000 HIS 533 0.900 -13.900 -75.119 -30.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iaeA1 ALA 2 HA 0.01 -0.03 0.20 -0.75 4.34 3.77 3iaeA1 ALA 2 HB3 0.00 -0.02 0.02 -0.04 1.41 1.38 3iaeA1 MET 3 H 0.01 0.22 0.09 -0.55 8.47 8.24 3iaeA1 MET 3 HA 0.01 0.19 0.80 -0.75 4.52 4.77 3iaeA1 MET 3 HB2 0.00 0.01 0.10 -0.04 2.15 2.22 3iaeA1 MET 3 HB3 0.00 -0.03 -0.11 -0.04 2.03 1.85 3iaeA1 MET 3 HG2 0.00 -0.03 -0.13 -0.04 2.63 2.43 3iaeA1 MET 3 HG3 -0.00 0.00 -0.06 -0.04 2.56 2.46 3iaeA1 MET 3 HE3 -0.00 0.00 -0.06 -0.04 2.10 2.00 3iaeA1 ILE 4 H 0.01 0.61 0.34 -0.55 8.25 8.66 3iaeA1 ILE 4 HA 0.02 0.18 0.96 -0.75 4.18 4.58 3iaeA1 ILE 4 HB 0.04 -0.07 0.09 -0.04 1.89 1.91 3iaeA1 ILE 4 HG12 0.02 0.01 0.04 -0.04 1.49 1.52 3iaeA1 ILE 4 HG13 0.02 -0.00 -0.14 -0.04 1.21 1.05 3iaeA1 ILE 4 HG23 0.03 0.02 -0.22 -0.04 0.93 0.72 3iaeA1 ILE 4 HD13 0.03 0.00 -0.10 -0.04 0.88 0.77 3iaeA1 THR 5 H 0.03 0.09 0.17 -0.55 8.28 8.02 3iaeA1 THR 5 HA 0.02 0.34 0.51 -0.75 4.39 4.51 3iaeA1 THR 5 HB 0.05 0.17 0.26 -0.04 4.32 4.75 3iaeA1 THR 5 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 3iaeA1 GLY 6 H 0.03 0.50 0.19 -0.55 8.43 8.60 3iaeA1 GLY 6 HA2 0.03 0.08 0.60 -0.51 4.01 4.21 3iaeA1 GLY 6 HA3 0.03 0.21 0.48 -0.51 4.01 4.22 3iaeA1 GLY 7 H 0.06 0.37 0.03 -0.55 8.43 8.35 3iaeA1 GLY 7 HA2 0.05 0.07 0.40 -0.51 4.01 4.02 3iaeA1 GLY 7 HA3 0.07 -0.08 -0.03 -0.51 4.01 3.46 3iaeA1 GLU 8 H 0.05 0.07 -0.41 -0.55 8.60 7.77 3iaeA1 GLU 8 HA 0.05 0.09 0.49 -0.75 4.29 4.16 3iaeA1 GLU 8 HB2 0.06 -0.06 0.10 -0.04 2.09 2.15 3iaeA1 GLU 8 HB3 0.04 0.23 0.07 -0.04 1.99 2.29 3iaeA1 GLU 8 HG2 0.07 -0.00 -0.02 -0.04 2.34 2.35 3iaeA1 GLU 8 HG3 0.06 0.04 -0.23 -0.04 2.34 2.17 3iaeA1 LEU 9 H 0.03 0.30 -0.27 -0.55 8.37 7.88 3iaeA1 LEU 9 HA 0.01 0.08 0.38 -0.75 4.35 4.07 3iaeA1 LEU 9 HB2 0.03 0.14 0.13 -0.04 1.64 1.90 3iaeA1 LEU 9 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.55 3iaeA1 LEU 9 HG 0.02 0.09 -0.01 -0.04 1.64 1.70 3iaeA1 LEU 9 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.85 3iaeA1 LEU 9 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 3iaeA1 VAL 10 H 0.02 0.30 -0.34 -0.55 8.24 7.67 3iaeA1 VAL 10 HA 0.02 0.04 0.35 -0.75 4.13 3.78 3iaeA1 VAL 10 HB 0.01 0.13 0.11 -0.04 2.12 2.33 3iaeA1 VAL 10 HG13 0.00 -0.00 -0.17 -0.04 0.97 0.76 3iaeA1 VAL 10 HG23 0.03 0.05 -0.02 -0.04 0.95 0.97 3iaeA1 VAL 11 H -0.02 0.39 -0.17 -0.55 8.24 7.89 3iaeA1 VAL 11 HA -0.07 0.03 0.26 -0.75 4.13 3.60 3iaeA1 VAL 11 HB -0.07 0.04 0.08 -0.04 2.12 2.12 3iaeA1 VAL 11 HG13 -0.16 0.03 -0.27 -0.04 0.97 0.53 3iaeA1 VAL 11 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 3iaeA1 ARG 12 H -0.09 0.56 -0.13 -0.55 8.46 8.25 3iaeA1 ARG 12 HA -0.21 0.06 0.41 -0.75 4.34 3.84 3iaeA1 ARG 12 HB2 -0.04 0.04 0.06 -0.04 1.90 1.92 3iaeA1 ARG 12 HB3 -0.04 -0.01 -0.02 -0.04 1.80 1.69 3iaeA1 ARG 12 HG2 -0.16 0.00 0.01 -0.04 1.67 1.48 3iaeA1 ARG 12 HG3 -0.06 0.10 0.03 -0.04 1.67 1.69 3iaeA1 ARG 12 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.09 3iaeA1 ARG 12 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 3iaeA1 THR 13 H -0.03 0.37 -0.42 -0.55 8.28 7.65 3iaeA1 THR 13 HA -0.01 0.09 0.53 -0.75 4.39 4.25 3iaeA1 THR 13 HB 0.01 0.07 0.10 -0.04 4.32 4.46 3iaeA1 THR 13 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 3iaeA1 LEU 14 H -0.04 0.53 -0.03 -0.55 8.37 8.29 3iaeA1 LEU 14 HA -0.01 0.01 0.41 -0.75 4.35 4.00 3iaeA1 LEU 14 HB2 -0.06 0.10 0.08 -0.04 1.64 1.72 3iaeA1 LEU 14 HB3 -0.04 -0.01 -0.05 -0.04 1.64 1.50 3iaeA1 LEU 14 HG -0.02 0.18 -0.04 -0.04 1.64 1.72 3iaeA1 LEU 14 HD13 -0.05 -0.03 -0.16 -0.04 0.93 0.64 3iaeA1 LEU 14 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 3iaeA1 ILE 15 H -0.08 0.57 -0.18 -0.55 8.25 8.00 3iaeA1 ILE 15 HA -0.05 0.17 0.43 -0.75 4.18 3.97 3iaeA1 ILE 15 HB -0.11 0.05 0.12 -0.04 1.89 1.91 3iaeA1 ILE 15 HG12 -0.09 0.07 -0.01 -0.04 1.49 1.42 3iaeA1 ILE 15 HG13 -0.13 0.05 0.02 -0.04 1.21 1.10 3iaeA1 ILE 15 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.73 3iaeA1 ILE 15 HD13 -0.34 -0.05 -0.12 -0.04 0.88 0.33 3iaeA1 LYS 16 H -0.03 0.38 -0.22 -0.55 8.42 7.99 3iaeA1 LYS 16 HA -0.01 0.02 0.42 -0.75 4.32 4.00 3iaeA1 LYS 16 HB2 -0.02 0.13 0.17 -0.04 1.87 2.12 3iaeA1 LYS 16 HB3 -0.01 0.09 0.00 -0.04 1.79 1.84 3iaeA1 LYS 16 HG2 -0.00 -0.11 0.05 -0.04 1.46 1.35 3iaeA1 LYS 16 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 3iaeA1 LYS 16 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.53 3iaeA1 LYS 16 HD3 0.00 0.17 -0.41 -0.04 1.68 1.40 3iaeA1 LYS 16 HE2 0.00 -0.08 -0.07 -0.04 2.99 2.80 3iaeA1 LYS 16 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 3iaeA1 ALA 17 H -0.01 0.30 -0.46 -0.55 8.40 7.68 3iaeA1 ALA 17 HA 0.00 -0.01 0.61 -0.75 4.34 4.20 3iaeA1 ALA 17 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 3iaeA1 GLY 18 H -0.01 0.34 -0.40 -0.55 8.43 7.83 3iaeA1 GLY 18 HA2 0.00 0.07 0.26 -0.51 4.01 3.83 3iaeA1 GLY 18 HA3 0.01 0.07 0.54 -0.51 4.01 4.12 3iaeA1 VAL 19 H 0.00 0.38 -0.03 -0.55 8.24 8.04 3iaeA1 VAL 19 HA 0.06 0.09 0.66 -0.75 4.13 4.19 3iaeA1 VAL 19 HB 0.04 0.04 0.03 -0.04 2.12 2.19 3iaeA1 VAL 19 HG13 0.00 0.06 -0.02 -0.04 0.97 0.97 3iaeA1 VAL 19 HG23 -0.05 -0.04 -0.26 -0.04 0.95 0.56 3iaeA1 GLU 20 H 0.08 0.08 0.23 -0.55 8.60 8.44 3iaeA1 GLU 20 HA -0.13 0.21 0.84 -0.75 4.29 4.45 3iaeA1 GLU 20 HB2 0.11 -0.01 0.07 -0.04 2.09 2.22 3iaeA1 GLU 20 HB3 -0.21 -0.01 0.10 -0.04 1.99 1.84 3iaeA1 GLU 20 HG2 -0.03 0.01 -0.10 -0.04 2.34 2.17 3iaeA1 GLU 20 HG3 0.03 0.18 -0.17 -0.04 2.34 2.34 3iaeA1 HIS 21 H -0.05 0.07 0.14 -0.55 8.41 8.03 3iaeA1 HIS 21 HA -0.28 0.31 0.82 -0.75 4.63 4.73 3iaeA1 HIS 21 HB2 -0.77 -0.05 0.02 -0.04 3.26 2.42 3iaeA1 HIS 21 HB3 -0.77 -0.02 -0.00 -0.04 3.20 2.36 3iaeA1 HIS 21 HD2 -0.17 -0.06 0.01 -0.04 6.97 6.70 3iaeA1 HIS 21 HE1 0.09 0.02 -0.05 -0.04 7.75 7.77 3iaeA1 LEU 22 H -0.36 0.64 0.29 -0.55 8.37 8.39 3iaeA1 LEU 22 HA -0.24 0.23 0.82 -0.75 4.35 4.40 3iaeA1 LEU 22 HB2 -0.25 0.05 -0.05 -0.04 1.64 1.35 3iaeA1 LEU 22 HB3 -0.20 -0.10 -0.13 -0.04 1.64 1.17 3iaeA1 LEU 22 HG -0.12 0.07 -0.06 -0.04 1.64 1.49 3iaeA1 LEU 22 HD13 -0.15 0.00 -0.44 -0.04 0.93 0.31 3iaeA1 LEU 22 HD23 -0.13 -0.03 -0.20 -0.04 0.89 0.48 3iaeA1 PHE 23 H 0.01 0.68 0.33 -0.55 8.34 8.81 3iaeA1 PHE 23 HA -0.06 0.19 0.98 -0.75 4.62 4.98 3iaeA1 PHE 23 HB2 -0.09 0.01 0.16 -0.04 3.15 3.19 3iaeA1 PHE 23 HB3 -0.04 -0.06 0.12 -0.04 3.06 3.04 3iaeA1 PHE 23 HD2 -0.12 0.02 -0.06 -0.04 7.28 7.08 3iaeA1 PHE 23 HE2 -0.47 0.05 -0.09 -0.04 7.38 6.83 3iaeA1 PHE 23 HZ -0.24 0.09 -0.03 -0.04 7.32 7.09 3iaeA1 GLY 24 H 0.10 0.53 0.10 -0.55 8.43 8.62 3iaeA1 GLY 24 HA2 0.10 0.03 0.62 -0.51 4.01 4.26 3iaeA1 GLY 24 HA3 0.10 0.12 0.34 -0.51 4.01 4.05 3iaeA1 LEU 25 H 0.17 0.53 0.21 -0.55 8.37 8.73 3iaeA1 LEU 25 HA 0.13 0.12 0.64 -0.75 4.35 4.49 3iaeA1 LEU 25 HB2 0.07 -0.05 -0.32 -0.04 1.64 1.29 3iaeA1 LEU 25 HB3 0.04 -0.08 0.03 -0.04 1.64 1.59 3iaeA1 LEU 25 HG -0.01 -0.10 -0.14 -0.04 1.64 1.34 3iaeA1 LEU 25 HD13 0.00 0.04 -0.07 -0.04 0.93 0.87 3iaeA1 LEU 25 HD23 0.02 0.04 -0.40 -0.04 0.89 0.51 3iaeA1 HIS 26 H 0.07 0.19 0.07 -0.55 8.41 8.20 3iaeA1 HIS 26 HA -0.41 0.05 0.22 -0.75 4.63 3.73 3iaeA1 HIS 26 HB2 -0.64 0.09 0.05 -0.04 3.26 2.71 3iaeA1 HIS 26 HB3 -0.27 0.02 0.04 -0.04 3.20 2.95 3iaeA1 HIS 26 HD2 -2.33 0.05 -0.05 -0.04 6.97 4.60 3iaeA1 HIS 26 HE1 -0.15 -0.04 -0.20 -0.04 7.75 7.32 3iaeA1 GLY 27 H -0.80 0.29 0.15 -0.55 8.43 7.51 3iaeA1 GLY 27 HA2 -0.24 0.19 0.43 -0.51 4.01 3.88 3iaeA1 GLY 27 HA3 -0.26 -0.06 0.42 -0.51 4.01 3.60 3iaeA1 SER 28 H -0.21 0.24 0.14 -0.55 8.46 8.09 3iaeA1 SER 28 HA -0.10 0.16 0.53 -0.75 4.49 4.31 3iaeA1 SER 28 HB2 -0.36 -0.03 0.11 -0.04 3.95 3.63 3iaeA1 SER 28 HB3 -0.01 0.08 0.07 -0.04 3.93 4.02 3iaeA1 HIS 29 H -0.40 0.05 -0.10 -0.55 8.41 7.41 3iaeA1 HIS 29 HA -2.23 0.12 0.46 -0.75 4.63 2.23 3iaeA1 HIS 29 HB2 -0.44 -0.13 0.11 -0.04 3.26 2.76 3iaeA1 HIS 29 HB3 -0.39 0.05 0.09 -0.04 3.20 2.91 3iaeA1 HIS 29 HD2 -0.68 -0.09 0.08 -0.04 6.97 6.22 3iaeA1 HIS 29 HE1 0.03 0.10 -0.04 -0.04 7.75 7.79 3iaeA1 ILE 30 H -0.23 0.19 -0.54 -0.55 8.25 7.13 3iaeA1 ILE 30 HA 0.04 0.22 0.83 -0.75 4.18 4.51 3iaeA1 ILE 30 HB 0.09 0.05 0.05 -0.04 1.89 2.05 3iaeA1 ILE 30 HG12 -0.12 -0.23 -0.08 -0.04 1.49 1.03 3iaeA1 ILE 30 HG13 -0.10 0.10 -0.12 -0.04 1.21 1.05 3iaeA1 ILE 30 HG23 0.00 0.03 -0.18 -0.04 0.93 0.74 3iaeA1 ILE 30 HD13 0.14 0.09 -0.35 -0.04 0.88 0.72 3iaeA1 ASP 31 H -0.03 0.39 -0.21 -0.55 8.40 8.00 3iaeA1 ASP 31 HA 0.14 0.07 0.43 -0.75 4.63 4.52 3iaeA1 ASP 31 HB2 0.05 -0.02 0.18 -0.04 2.71 2.89 3iaeA1 ASP 31 HB3 0.15 0.06 0.11 -0.04 2.70 2.98 3iaeA1 THR 32 H 0.15 0.15 -0.22 -0.55 8.28 7.82 3iaeA1 THR 32 HA 0.12 0.12 0.35 -0.75 4.39 4.23 3iaeA1 THR 32 HB 0.09 -0.08 0.03 -0.04 4.32 4.31 3iaeA1 THR 32 HG23 0.12 0.05 -0.01 -0.04 1.22 1.34 3iaeA1 ILE 33 H 0.13 0.18 -0.40 -0.55 8.25 7.61 3iaeA1 ILE 33 HA 0.04 0.18 0.51 -0.75 4.18 4.15 3iaeA1 ILE 33 HB 0.06 0.11 0.03 -0.04 1.89 2.06 3iaeA1 ILE 33 HG12 0.03 0.09 0.02 -0.04 1.49 1.59 3iaeA1 ILE 33 HG13 0.07 -0.20 -0.03 -0.04 1.21 1.01 3iaeA1 ILE 33 HG23 -0.08 0.03 -0.15 -0.04 0.93 0.69 3iaeA1 ILE 33 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 3iaeA1 PHE 34 H 0.34 0.23 -0.11 -0.55 8.34 8.25 3iaeA1 PHE 34 HA 0.04 0.11 0.42 -0.75 4.62 4.44 3iaeA1 PHE 34 HB2 0.15 -0.01 0.19 -0.04 3.15 3.44 3iaeA1 PHE 34 HB3 0.12 0.03 -0.05 -0.04 3.06 3.13 3iaeA1 PHE 34 HD2 0.04 0.12 -0.05 -0.04 7.28 7.34 3iaeA1 PHE 34 HE2 0.02 0.04 -0.17 -0.04 7.38 7.22 3iaeA1 PHE 34 HZ 0.06 -0.08 -0.36 -0.04 7.32 6.90 3iaeA1 GLN 35 H 0.21 0.62 -0.07 -0.55 8.47 8.68 3iaeA1 GLN 35 HA 0.11 0.07 0.43 -0.75 4.36 4.22 3iaeA1 GLN 35 HB2 0.10 0.00 0.07 -0.04 2.15 2.29 3iaeA1 GLN 35 HB3 0.08 0.01 0.00 -0.04 2.02 2.07 3iaeA1 GLN 35 HG2 0.15 0.13 -0.02 -0.04 2.40 2.62 3iaeA1 GLN 35 HG3 0.09 -0.04 -0.04 -0.04 2.39 2.35 3iaeA1 GLN 35 HE21 0.05 0.03 -0.04 -0.04 6.97 6.97 3iaeA1 GLN 35 HE22 0.10 -0.07 -0.04 -0.04 7.69 7.64 3iaeA1 ALA 36 H 0.09 0.34 -0.33 -0.55 8.40 7.95 3iaeA1 ALA 36 HA 0.12 0.04 0.47 -0.75 4.34 4.22 3iaeA1 ALA 36 HB3 0.08 0.01 0.04 -0.04 1.41 1.49 3iaeA1 CYS 37 H 0.03 0.44 -0.25 -0.55 8.50 8.17 3iaeA1 CYS 37 HA 0.02 0.06 0.46 -0.75 4.58 4.36 3iaeA1 CYS 37 HB2 -0.09 0.01 0.11 -0.04 2.97 2.95 3iaeA1 CYS 37 HB3 -0.09 0.35 -0.02 -0.04 2.97 3.17 3iaeA1 LEU 38 H 0.05 0.34 -0.26 -0.55 8.37 7.94 3iaeA1 LEU 38 HA 0.02 0.06 0.44 -0.75 4.35 4.11 3iaeA1 LEU 38 HB2 0.07 0.10 0.18 -0.04 1.64 1.94 3iaeA1 LEU 38 HB3 0.04 0.06 0.09 -0.04 1.64 1.79 3iaeA1 LEU 38 HG 0.05 -0.03 0.02 -0.04 1.64 1.64 3iaeA1 LEU 38 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.88 3iaeA1 LEU 38 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 3iaeA1 ASP 39 H 0.03 0.36 -0.15 -0.55 8.40 8.09 3iaeA1 ASP 39 HA -0.06 0.02 0.38 -0.75 4.63 4.22 3iaeA1 ASP 39 HB2 -0.04 0.10 0.13 -0.04 2.71 2.86 3iaeA1 ASP 39 HB3 -0.21 -0.02 0.02 -0.04 2.70 2.45 3iaeA1 HIS 40 H 0.10 0.27 -0.41 -0.55 8.41 7.82 3iaeA1 HIS 40 HA -0.02 0.13 0.63 -0.75 4.63 4.62 3iaeA1 HIS 40 HB2 -0.03 0.02 0.04 -0.04 3.26 3.26 3iaeA1 HIS 40 HB3 -0.03 0.02 0.08 -0.04 3.20 3.23 3iaeA1 HIS 40 HD2 -0.01 0.29 0.07 -0.04 6.97 7.28 3iaeA1 HIS 40 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 3iaeA1 ASP 41 H 0.01 0.29 -0.49 -0.55 8.40 7.65 3iaeA1 ASP 41 HA -0.01 0.00 0.26 -0.75 4.63 4.13 3iaeA1 ASP 41 HB2 -0.00 0.13 -0.08 -0.04 2.71 2.71 3iaeA1 ASP 41 HB3 -0.02 -0.04 0.21 -0.04 2.70 2.81 3iaeA1 VAL 42 H -0.01 0.49 -0.13 -0.55 8.24 8.04 3iaeA1 VAL 42 HA -0.12 0.31 0.83 -0.75 4.13 4.40 3iaeA1 VAL 42 HB -0.07 -0.20 0.04 -0.04 2.12 1.85 3iaeA1 VAL 42 HG13 -0.15 0.01 -0.34 -0.04 0.97 0.45 3iaeA1 VAL 42 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 3iaeA1 PRO 43 HA -0.08 -0.03 0.34 -0.51 4.44 4.16 3iaeA1 PRO 43 HB2 -0.07 -0.05 0.06 -0.04 2.28 2.18 3iaeA1 PRO 43 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 3iaeA1 PRO 43 HG2 -0.22 0.06 0.13 -0.04 2.03 1.96 3iaeA1 PRO 43 HG3 -0.09 0.03 0.06 -0.04 2.03 1.99 3iaeA1 PRO 43 HD2 -0.34 0.47 0.35 -0.04 3.68 4.12 3iaeA1 PRO 43 HD3 -0.17 0.39 0.37 -0.04 3.65 4.20 3iaeA1 ILE 44 H -0.10 0.18 0.12 -0.55 8.25 7.90 3iaeA1 ILE 44 HA -0.26 0.25 0.79 -0.75 4.18 4.21 3iaeA1 ILE 44 HB -0.19 -0.03 0.07 -0.04 1.89 1.70 3iaeA1 ILE 44 HG12 -0.35 -0.00 -0.19 -0.04 1.49 0.90 3iaeA1 ILE 44 HG13 -0.27 0.20 -0.29 -0.04 1.21 0.82 3iaeA1 ILE 44 HG23 -0.30 -0.05 -0.41 -0.04 0.93 0.13 3iaeA1 ILE 44 HD13 -0.90 -0.02 -0.15 -0.04 0.88 -0.23 3iaeA1 ILE 45 H -0.32 0.71 0.17 -0.55 8.25 8.26 3iaeA1 ILE 45 HA -0.01 0.13 0.63 -0.75 4.18 4.18 3iaeA1 ILE 45 HB -0.01 -0.08 0.22 -0.04 1.89 1.97 3iaeA1 ILE 45 HG12 -0.38 0.08 0.00 -0.04 1.49 1.15 3iaeA1 ILE 45 HG13 -0.09 0.00 -0.02 -0.04 1.21 1.06 3iaeA1 ILE 45 HG23 0.14 -0.01 -0.14 -0.04 0.93 0.88 3iaeA1 ILE 45 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78 3iaeA1 ASP 46 H 0.06 0.32 0.16 -0.55 8.40 8.39 3iaeA1 ASP 46 HA 0.12 0.24 0.65 -0.75 4.63 4.90 3iaeA1 ASP 46 HB2 0.12 -0.07 0.05 -0.04 2.71 2.77 3iaeA1 ASP 46 HB3 0.24 -0.06 -0.03 -0.04 2.70 2.81 3iaeA1 THR 47 H 0.09 0.43 0.32 -0.55 8.28 8.57 3iaeA1 THR 47 HA 0.03 0.21 0.64 -0.75 4.39 4.51 3iaeA1 THR 47 HB 0.02 -0.31 0.18 -0.04 4.32 4.17 3iaeA1 THR 47 HG23 0.08 0.07 -0.16 -0.04 1.22 1.17 3iaeA1 ARG 48 H -0.02 0.06 0.12 -0.55 8.46 8.08 3iaeA1 ARG 48 HA -0.01 0.27 0.86 -0.75 4.34 4.71 3iaeA1 ARG 48 HB2 -0.08 -0.10 -0.08 -0.04 1.90 1.59 3iaeA1 ARG 48 HB3 -0.04 0.01 0.11 -0.04 1.80 1.84 3iaeA1 ARG 48 HG2 -0.09 -0.06 -0.14 -0.04 1.67 1.33 3iaeA1 ARG 48 HG3 -0.16 0.15 0.01 -0.04 1.67 1.62 3iaeA1 ARG 48 HD2 -0.01 0.14 -0.08 -0.04 3.22 3.22 3iaeA1 ARG 48 HD3 -0.03 0.06 -0.08 -0.04 3.22 3.13 3iaeA1 HIS 49 H 0.07 0.17 0.03 -0.55 8.41 8.14 3iaeA1 HIS 49 HA -0.01 0.18 0.59 -0.75 4.63 4.65 3iaeA1 HIS 49 HB2 -0.02 0.14 -0.19 -0.04 3.26 3.14 3iaeA1 HIS 49 HB3 -0.01 -0.23 0.06 -0.04 3.20 2.97 3iaeA1 HIS 49 HD2 0.01 0.10 0.07 -0.04 6.97 7.11 3iaeA1 HIS 49 HE1 -0.01 0.09 0.13 -0.04 7.75 7.92 3iaeA1 GLU 50 H -0.00 0.25 0.09 -0.55 8.60 8.39 3iaeA1 GLU 50 HA 0.08 0.11 0.39 -0.75 4.29 4.12 3iaeA1 GLU 50 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 3iaeA1 GLU 50 HB3 0.04 0.12 -0.10 -0.04 1.99 2.01 3iaeA1 GLU 50 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 3iaeA1 GLU 50 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 3iaeA1 ALA 51 H 0.56 0.09 -0.15 -0.55 8.40 8.34 3iaeA1 ALA 51 HA -0.15 0.14 0.54 -0.75 4.34 4.13 3iaeA1 ALA 51 HB3 -0.21 0.05 0.10 -0.04 1.41 1.30 3iaeA1 ALA 52 H 0.02 0.09 -0.23 -0.55 8.40 7.73 3iaeA1 ALA 52 HA 0.09 -0.02 0.43 -0.75 4.34 4.09 3iaeA1 ALA 52 HB3 -0.00 0.04 0.08 -0.04 1.41 1.50 3iaeA1 ALA 53 H 0.06 0.30 -0.29 -0.55 8.40 7.93 3iaeA1 ALA 53 HA 0.07 0.11 0.43 -0.75 4.34 4.20 3iaeA1 ALA 53 HB3 0.10 0.04 -0.10 -0.04 1.41 1.40 3iaeA1 GLY 54 H 0.00 0.55 -0.13 -0.55 8.43 8.30 3iaeA1 GLY 54 HA2 0.05 0.07 0.43 -0.51 4.01 4.05 3iaeA1 GLY 54 HA3 0.10 0.05 0.31 -0.51 4.01 3.95 3iaeA1 HIS 55 H -0.16 0.69 -0.04 -0.55 8.41 8.36 3iaeA1 HIS 55 HA -0.01 0.07 0.47 -0.75 4.63 4.40 3iaeA1 HIS 55 HB2 -0.04 -0.03 0.08 -0.04 3.26 3.23 3iaeA1 HIS 55 HB3 -0.05 -0.02 0.01 -0.04 3.20 3.09 3iaeA1 HIS 55 HD2 -0.05 -0.11 -0.25 -0.04 6.97 6.52 3iaeA1 HIS 55 HE1 -0.02 0.02 -0.33 -0.04 7.75 7.38 3iaeA1 ALA 56 H -0.06 0.45 -0.40 -0.55 8.40 7.84 3iaeA1 ALA 56 HA -0.25 0.11 0.38 -0.75 4.34 3.84 3iaeA1 ALA 56 HB3 -0.38 0.04 0.09 -0.04 1.41 1.12 3iaeA1 ALA 57 H -0.27 0.40 -0.32 -0.55 8.40 7.67 3iaeA1 ALA 57 HA -0.33 0.06 0.36 -0.75 4.34 3.69 3iaeA1 ALA 57 HB3 -0.16 0.04 -0.17 -0.04 1.41 1.09 3iaeA1 GLU 58 H -0.08 0.30 -0.33 -0.55 8.60 7.95 3iaeA1 GLU 58 HA -0.01 0.11 0.34 -0.75 4.29 3.97 3iaeA1 GLU 58 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 3iaeA1 GLU 58 HB3 0.02 -0.03 -0.08 -0.04 1.99 1.86 3iaeA1 GLU 58 HG2 0.12 0.04 -0.04 -0.04 2.34 2.41 3iaeA1 GLU 58 HG3 0.10 0.22 0.03 -0.04 2.34 2.66 3iaeA1 GLY 59 H -0.09 0.55 -0.09 -0.55 8.43 8.25 3iaeA1 GLY 59 HA2 -0.07 -0.04 0.32 -0.51 4.01 3.71 3iaeA1 GLY 59 HA3 -0.09 0.25 0.36 -0.51 4.01 4.01 3iaeA1 TYR 60 H -0.09 0.58 -0.26 -0.55 8.29 7.96 3iaeA1 TYR 60 HA -0.05 0.07 0.29 -0.75 4.56 4.11 3iaeA1 TYR 60 HB2 -0.22 -0.00 0.05 -0.04 3.06 2.85 3iaeA1 TYR 60 HB3 -0.07 0.05 0.06 -0.04 2.98 2.98 3iaeA1 TYR 60 HD2 0.12 0.04 -0.11 -0.04 7.15 7.16 3iaeA1 TYR 60 HE2 -0.07 0.09 -0.09 -0.04 6.85 6.74 3iaeA1 ALA 61 H 0.07 0.37 -0.36 -0.55 8.40 7.94 3iaeA1 ALA 61 HA -0.01 0.05 0.22 -0.75 4.34 3.85 3iaeA1 ALA 61 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 3iaeA1 ARG 62 H -0.04 0.54 -0.09 -0.55 8.46 8.32 3iaeA1 ARG 62 HA -0.04 0.09 0.44 -0.75 4.34 4.07 3iaeA1 ARG 62 HB2 -0.06 -0.03 0.07 -0.04 1.90 1.84 3iaeA1 ARG 62 HB3 -0.06 -0.05 -0.05 -0.04 1.80 1.60 3iaeA1 ARG 62 HG2 -0.04 -0.00 -0.05 -0.04 1.67 1.54 3iaeA1 ARG 62 HG3 -0.03 0.12 -0.03 -0.04 1.67 1.69 3iaeA1 ARG 62 HD2 -0.04 -0.09 -0.15 -0.04 3.22 2.90 3iaeA1 ARG 62 HD3 -0.06 -0.05 -0.28 -0.04 3.22 2.79 3iaeA1 ALA 63 H -0.08 0.66 -0.04 -0.55 8.40 8.40 3iaeA1 ALA 63 HA -0.06 0.02 0.45 -0.75 4.34 3.99 3iaeA1 ALA 63 HB3 -0.07 -0.03 0.02 -0.04 1.41 1.28 3iaeA1 GLY 64 H -0.18 0.41 -0.27 -0.55 8.43 7.84 3iaeA1 GLY 64 HA2 -0.15 0.09 0.49 -0.51 4.01 3.93 3iaeA1 GLY 64 HA3 -0.30 0.00 0.27 -0.51 4.01 3.47 3iaeA1 ALA 65 H -0.08 0.13 -0.50 -0.55 8.40 7.41 3iaeA1 ALA 65 HA -0.04 0.02 0.37 -0.75 4.34 3.94 3iaeA1 ALA 65 HB3 -0.04 0.05 0.11 -0.04 1.41 1.49 3iaeA1 LYS 66 H -0.06 0.28 0.03 -0.55 8.42 8.12 3iaeA1 LYS 66 HA -0.01 0.15 0.75 -0.75 4.32 4.46 3iaeA1 LYS 66 HB2 0.02 -0.14 0.13 -0.04 1.87 1.84 3iaeA1 LYS 66 HB3 -0.04 0.16 -0.21 -0.04 1.79 1.66 3iaeA1 LYS 66 HG2 -0.20 -0.05 -0.22 -0.04 1.46 0.95 3iaeA1 LYS 66 HG3 -0.00 0.07 -0.23 -0.04 1.46 1.26 3iaeA1 LYS 66 HD2 -0.15 0.18 -0.07 -0.04 1.69 1.60 3iaeA1 LYS 66 HD3 -0.56 -0.06 -0.05 -0.04 1.68 0.97 3iaeA1 LYS 66 HE2 0.19 -0.08 0.00 -0.04 2.99 3.07 3iaeA1 LYS 66 HE3 0.05 0.03 0.01 -0.04 2.99 3.03 3iaeA1 LEU 67 H 0.06 0.13 0.11 -0.55 8.37 8.13 3iaeA1 LEU 67 HA 0.06 0.24 0.75 -0.75 4.35 4.64 3iaeA1 LEU 67 HB2 0.05 0.03 0.05 -0.04 1.64 1.72 3iaeA1 LEU 67 HB3 0.07 -0.01 0.07 -0.04 1.64 1.73 3iaeA1 LEU 67 HG 0.05 0.06 -0.29 -0.04 1.64 1.42 3iaeA1 LEU 67 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 3iaeA1 LEU 67 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 3iaeA1 GLY 68 H 0.06 0.61 0.37 -0.55 8.43 8.92 3iaeA1 GLY 68 HA2 0.27 0.13 0.83 -0.51 4.01 4.74 3iaeA1 GLY 68 HA3 0.10 0.19 0.36 -0.51 4.01 4.15 3iaeA1 VAL 69 H 0.08 0.25 0.14 -0.55 8.24 8.16 3iaeA1 VAL 69 HA -0.07 0.24 1.14 -0.75 4.13 4.69 3iaeA1 VAL 69 HB -0.05 0.05 0.20 -0.04 2.12 2.28 3iaeA1 VAL 69 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 3iaeA1 VAL 69 HG23 0.01 0.02 -0.20 -0.04 0.95 0.73 3iaeA1 ALA 70 H -0.23 0.50 0.24 -0.55 8.40 8.36 3iaeA1 ALA 70 HA 0.02 0.36 1.05 -0.75 4.34 5.01 3iaeA1 ALA 70 HB3 -0.20 -0.04 0.03 -0.04 1.41 1.16 3iaeA1 LEU 71 H 0.05 0.60 0.32 -0.55 8.37 8.79 3iaeA1 LEU 71 HA 0.04 0.31 0.99 -0.75 4.35 4.94 3iaeA1 LEU 71 HB2 -0.06 0.05 -0.23 -0.04 1.64 1.36 3iaeA1 LEU 71 HB3 -0.00 -0.15 0.01 -0.04 1.64 1.45 3iaeA1 LEU 71 HG -0.06 0.07 -0.13 -0.04 1.64 1.48 3iaeA1 LEU 71 HD13 -0.20 -0.03 -0.20 -0.04 0.93 0.47 3iaeA1 LEU 71 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.74 3iaeA1 VAL 72 H 0.09 0.81 0.34 -0.55 8.24 8.93 3iaeA1 VAL 72 HA 0.07 0.16 1.00 -0.75 4.13 4.60 3iaeA1 VAL 72 HB 0.05 -0.13 -0.13 -0.04 2.12 1.87 3iaeA1 VAL 72 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 3iaeA1 VAL 72 HG23 0.13 0.04 -0.21 -0.04 0.95 0.87 3iaeA1 THR 73 H -0.01 0.13 0.10 -0.55 8.28 7.95 3iaeA1 THR 73 HA -0.07 0.11 0.70 -0.75 4.39 4.37 3iaeA1 THR 73 HB -0.12 0.14 0.00 -0.04 4.32 4.29 3iaeA1 THR 73 HG23 -0.13 0.08 -0.03 -0.04 1.22 1.10 3iaeA1 ALA 74 H -0.32 0.01 0.05 -0.55 8.40 7.59 3iaeA1 ALA 74 HA -0.14 0.34 0.25 -0.75 4.34 4.04 3iaeA1 ALA 74 HB3 -0.56 0.04 -0.08 -0.04 1.41 0.78 3iaeA1 GLY 75 H -0.08 0.19 0.21 -0.55 8.43 8.21 3iaeA1 GLY 75 HA2 -0.02 0.08 0.35 -0.51 4.01 3.91 3iaeA1 GLY 75 HA3 -0.08 -0.00 0.41 -0.51 4.01 3.83 3iaeA1 GLY 76 H -0.06 0.20 0.25 -0.55 8.43 8.29 3iaeA1 GLY 76 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 3iaeA1 GLY 76 HA3 -0.05 0.10 0.32 -0.51 4.01 3.88 3iaeA1 GLY 77 H -0.06 0.32 -0.40 -0.55 8.43 7.75 3iaeA1 GLY 77 HA2 -0.03 0.01 0.43 -0.51 4.01 3.91 3iaeA1 GLY 77 HA3 -0.02 0.03 0.19 -0.51 4.01 3.70 3iaeA1 PHE 78 H 0.11 0.21 -0.32 -0.55 8.34 7.79 3iaeA1 PHE 78 HA -0.04 0.09 0.35 -0.75 4.62 4.27 3iaeA1 PHE 78 HB2 -0.06 0.05 -0.01 -0.04 3.15 3.09 3iaeA1 PHE 78 HB3 -0.07 0.02 0.08 -0.04 3.06 3.05 3iaeA1 PHE 78 HD2 -0.07 0.01 -0.14 -0.04 7.28 7.03 3iaeA1 PHE 78 HE2 -0.11 0.03 -0.14 -0.04 7.38 7.12 3iaeA1 PHE 78 HZ -0.12 0.06 -0.16 -0.04 7.32 7.06 3iaeA1 THR 79 H 0.02 0.43 -0.10 -0.55 8.28 8.09 3iaeA1 THR 79 HA -0.46 0.08 0.25 -0.75 4.39 3.50 3iaeA1 THR 79 HB -0.06 0.02 0.02 -0.04 4.32 4.26 3iaeA1 THR 79 HG23 0.11 0.04 -0.04 -0.04 1.22 1.29 3iaeA1 ASN 80 H -0.08 0.48 -0.36 -0.55 8.53 8.03 3iaeA1 ASN 80 HA 0.02 0.08 0.60 -0.75 4.76 4.71 3iaeA1 ASN 80 HB2 -0.03 0.21 0.14 -0.04 2.88 3.16 3iaeA1 ASN 80 HB3 0.13 -0.31 0.11 -0.04 2.79 2.68 3iaeA1 ASN 80 HD21 -0.17 0.00 0.02 -0.04 7.03 6.84 3iaeA1 ASN 80 HD22 -0.18 -0.09 0.01 -0.04 7.74 7.44 3iaeA1 ALA 81 H -0.22 0.50 -0.51 -0.55 8.40 7.62 3iaeA1 ALA 81 HA -0.11 0.04 0.55 -0.75 4.34 4.07 3iaeA1 ALA 81 HB3 -0.06 0.03 0.02 -0.04 1.41 1.37 3iaeA1 VAL 82 H -0.29 0.27 -0.44 -0.55 8.24 7.22 3iaeA1 VAL 82 HA -0.42 0.09 0.30 -0.75 4.13 3.35 3iaeA1 VAL 82 HB -0.24 0.12 0.10 -0.04 2.12 2.06 3iaeA1 VAL 82 HG13 -0.15 0.01 -0.14 -0.04 0.97 0.64 3iaeA1 VAL 82 HG23 -0.64 0.02 -0.05 -0.04 0.95 0.24 3iaeA1 THR 83 H -0.12 0.14 -0.13 -0.55 8.28 7.62 3iaeA1 THR 83 HA -0.03 0.09 0.48 -0.75 4.39 4.18 3iaeA1 THR 83 HB 0.00 0.03 0.03 -0.04 4.32 4.34 3iaeA1 THR 83 HG23 0.10 -0.00 -0.13 -0.04 1.22 1.15 3iaeA1 PRO 84 HA 0.07 -0.00 0.42 -0.51 4.44 4.43 3iaeA1 PRO 84 HB2 0.03 0.21 -0.04 -0.04 2.28 2.45 3iaeA1 PRO 84 HB3 -0.03 0.01 -0.34 -0.04 2.02 1.62 3iaeA1 PRO 84 HG2 -0.25 0.03 0.15 -0.04 2.03 1.92 3iaeA1 PRO 84 HG3 -1.24 0.05 0.09 -0.04 2.03 0.89 3iaeA1 PRO 84 HD2 -0.21 0.02 -0.53 -0.04 3.68 2.92 3iaeA1 PRO 84 HD3 -0.27 0.03 0.02 -0.04 3.65 3.40 3iaeA1 ILE 85 H -0.34 0.38 -0.27 -0.55 8.25 7.47 3iaeA1 ILE 85 HA -0.30 0.06 0.44 -0.75 4.18 3.62 3iaeA1 ILE 85 HB -0.36 0.06 0.13 -0.04 1.89 1.68 3iaeA1 ILE 85 HG12 -2.09 -0.02 -0.05 -0.04 1.49 -0.70 3iaeA1 ILE 85 HG13 -1.19 0.19 0.04 -0.04 1.21 0.21 3iaeA1 ILE 85 HG23 -0.21 0.02 -0.13 -0.04 0.93 0.56 3iaeA1 ILE 85 HD13 -0.43 -0.04 -0.16 -0.04 0.88 0.21 3iaeA1 ALA 86 H -0.08 0.59 0.02 -0.55 8.40 8.38 3iaeA1 ALA 86 HA 0.12 0.12 0.49 -0.75 4.34 4.30 3iaeA1 ALA 86 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 3iaeA1 ASN 87 H 0.09 0.66 -0.14 -0.55 8.53 8.58 3iaeA1 ASN 87 HA 0.09 -0.12 0.50 -0.75 4.76 4.48 3iaeA1 ASN 87 HB2 0.15 0.08 0.09 -0.04 2.88 3.16 3iaeA1 ASN 87 HB3 0.17 0.13 0.11 -0.04 2.79 3.16 3iaeA1 ASN 87 HD21 -0.03 -0.05 -0.06 -0.04 7.03 6.85 3iaeA1 ASN 87 HD22 0.07 0.11 -0.10 -0.04 7.74 7.78 3iaeA1 ALA 88 H 0.17 0.69 -0.03 -0.55 8.40 8.69 3iaeA1 ALA 88 HA 0.11 -0.05 0.43 -0.75 4.34 4.07 3iaeA1 ALA 88 HB3 0.26 0.07 0.13 -0.04 1.41 1.82 3iaeA1 TRP 89 H 0.32 0.49 -0.20 -0.55 7.97 8.03 3iaeA1 TRP 89 HA 0.06 0.08 0.55 -0.75 4.62 4.56 3iaeA1 TRP 89 HB2 0.03 0.39 0.19 -0.04 3.23 3.80 3iaeA1 TRP 89 HB3 0.03 0.03 0.27 -0.04 3.23 3.52 3iaeA1 TRP 89 HD1 0.04 -0.08 0.01 -0.04 7.22 7.14 3iaeA1 TRP 89 HE1 0.04 -0.05 0.01 -0.04 10.20 10.16 3iaeA1 TRP 89 HE3 0.07 0.02 -0.14 -0.04 7.59 7.50 3iaeA1 TRP 89 HZ2 0.05 -0.06 -0.03 -0.04 7.44 7.36 3iaeA1 TRP 89 HZ3 0.07 0.00 -0.35 -0.04 7.13 6.81 3iaeA1 TRP 89 HH2 0.06 -0.02 -0.09 -0.04 7.19 7.10 3iaeA1 LEU 90 H 0.16 0.41 -0.00 -0.55 8.37 8.39 3iaeA1 LEU 90 HA -0.22 0.14 0.54 -0.75 4.35 4.06 3iaeA1 LEU 90 HB2 0.08 -0.05 0.19 -0.04 1.64 1.82 3iaeA1 LEU 90 HB3 0.14 -0.17 0.13 -0.04 1.64 1.69 3iaeA1 LEU 90 HG 0.27 0.16 0.09 -0.04 1.64 2.11 3iaeA1 LEU 90 HD13 0.17 -0.04 -0.07 -0.04 0.93 0.95 3iaeA1 LEU 90 HD23 0.11 0.01 0.00 -0.04 0.89 0.97 3iaeA1 ASP 91 H -0.01 0.49 -0.11 -0.55 8.40 8.23 3iaeA1 ASP 91 HA -0.18 -0.06 0.61 -0.75 4.63 4.25 3iaeA1 ASP 91 HB2 -0.01 0.12 0.07 -0.04 2.71 2.86 3iaeA1 ASP 91 HB3 -0.06 0.03 0.01 -0.04 2.70 2.64 3iaeA1 ARG 92 H -0.08 0.26 -0.46 -0.55 8.46 7.62 3iaeA1 ARG 92 HA -0.06 0.29 0.34 -0.75 4.34 4.16 3iaeA1 ARG 92 HB2 -0.09 0.00 -0.03 -0.04 1.90 1.74 3iaeA1 ARG 92 HB3 -0.06 -0.08 0.23 -0.04 1.80 1.85 3iaeA1 ARG 92 HG2 -0.16 0.18 0.04 -0.04 1.67 1.69 3iaeA1 ARG 92 HG3 -0.18 0.02 -0.13 -0.04 1.67 1.34 3iaeA1 ARG 92 HD2 -0.10 -0.11 0.02 -0.04 3.22 2.99 3iaeA1 ARG 92 HD3 -0.08 -0.11 0.08 -0.04 3.22 3.07 3iaeA1 THR 93 H 0.05 0.37 0.01 -0.55 8.28 8.16 3iaeA1 THR 93 HA 0.01 0.30 0.85 -0.75 4.39 4.80 3iaeA1 THR 93 HB 0.01 0.11 -0.08 -0.04 4.32 4.32 3iaeA1 THR 93 HG23 -0.01 -0.02 -0.24 -0.04 1.22 0.92 3iaeA1 PRO 94 HA 0.08 0.21 0.39 -0.51 4.44 4.62 3iaeA1 PRO 94 HB2 0.04 -0.08 -0.05 -0.04 2.28 2.15 3iaeA1 PRO 94 HB3 0.04 0.27 -0.08 -0.04 2.02 2.22 3iaeA1 PRO 94 HG2 0.02 0.25 0.10 -0.04 2.03 2.37 3iaeA1 PRO 94 HG3 0.01 0.07 0.00 -0.04 2.03 2.08 3iaeA1 PRO 94 HD2 0.01 0.06 0.07 -0.04 3.68 3.77 3iaeA1 PRO 94 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 3iaeA1 VAL 95 H 0.11 0.33 0.13 -0.55 8.24 8.26 3iaeA1 VAL 95 HA -0.04 0.32 0.97 -0.75 4.13 4.63 3iaeA1 VAL 95 HB 0.00 -0.06 0.00 -0.04 2.12 2.02 3iaeA1 VAL 95 HG13 -0.76 -0.03 -0.37 -0.04 0.97 -0.24 3iaeA1 VAL 95 HG23 -0.02 0.01 -0.45 -0.04 0.95 0.45 3iaeA1 LEU 96 H -0.05 0.71 0.30 -0.55 8.37 8.78 3iaeA1 LEU 96 HA 0.09 0.14 0.91 -0.75 4.35 4.74 3iaeA1 LEU 96 HB2 0.04 0.08 0.09 -0.04 1.64 1.81 3iaeA1 LEU 96 HB3 0.00 -0.08 0.21 -0.04 1.64 1.73 3iaeA1 LEU 96 HG 0.09 0.04 -0.13 -0.04 1.64 1.60 3iaeA1 LEU 96 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3iaeA1 LEU 96 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.75 3iaeA1 PHE 97 H 0.28 0.73 0.30 -0.55 8.34 9.09 3iaeA1 PHE 97 HA 0.04 0.05 0.85 -0.75 4.62 4.81 3iaeA1 PHE 97 HB2 0.05 0.10 0.20 -0.04 3.15 3.46 3iaeA1 PHE 97 HB3 0.06 -0.09 -0.04 -0.04 3.06 2.94 3iaeA1 PHE 97 HD2 0.03 0.04 -0.05 -0.04 7.28 7.26 3iaeA1 PHE 97 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.27 3iaeA1 PHE 97 HZ -0.01 -0.00 -0.37 -0.04 7.32 6.89 3iaeA1 LEU 98 H 0.06 0.88 0.32 -0.55 8.37 9.08 3iaeA1 LEU 98 HA 0.06 0.19 0.94 -0.75 4.35 4.79 3iaeA1 LEU 98 HB2 0.03 0.06 0.27 -0.04 1.64 1.96 3iaeA1 LEU 98 HB3 0.03 -0.09 0.02 -0.04 1.64 1.56 3iaeA1 LEU 98 HG 0.02 0.08 -0.11 -0.04 1.64 1.59 3iaeA1 LEU 98 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.79 3iaeA1 LEU 98 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 3iaeA1 THR 99 H 0.04 0.66 0.31 -0.55 8.28 8.74 3iaeA1 THR 99 HA 0.07 0.29 1.02 -0.75 4.39 5.01 3iaeA1 THR 99 HB 0.18 0.01 -0.24 -0.04 4.32 4.22 3iaeA1 THR 99 HG23 -0.07 -0.00 -0.19 -0.04 1.22 0.91 3iaeA1 GLY 100 H -0.00 0.43 0.13 -0.55 8.43 8.45 3iaeA1 GLY 100 HA2 0.01 0.40 0.71 -0.51 4.01 4.63 3iaeA1 GLY 100 HA3 -0.03 -0.16 0.27 -0.51 4.01 3.58 3iaeA1 SER 101 H 0.05 0.36 0.16 -0.55 8.46 8.48 3iaeA1 SER 101 HA -0.09 0.03 0.46 -0.75 4.49 4.12 3iaeA1 SER 101 HB2 -0.06 -0.04 0.18 -0.04 3.95 3.98 3iaeA1 SER 101 HB3 -0.11 0.12 -0.06 -0.04 3.93 3.84 3iaeA1 GLY 102 H -0.00 0.13 0.19 -0.55 8.43 8.20 3iaeA1 GLY 102 HA2 0.26 0.04 0.48 -0.51 4.01 4.28 3iaeA1 GLY 102 HA3 0.09 0.06 0.35 -0.51 4.01 4.00 3iaeA1 ALA 103 H 0.28 0.13 0.22 -0.55 8.40 8.48 3iaeA1 ALA 103 HA 0.12 -0.33 0.55 -0.75 4.34 3.93 3iaeA1 ALA 103 HB3 0.04 0.05 0.13 -0.04 1.41 1.59 3iaeA1 LEU 104 H 0.03 -0.04 0.20 -0.55 8.37 8.01 3iaeA1 LEU 104 HA 0.00 0.10 0.49 -0.75 4.35 4.19 3iaeA1 LEU 104 HB2 -0.01 -0.08 0.13 -0.04 1.64 1.64 3iaeA1 LEU 104 HB3 -0.01 0.07 0.04 -0.04 1.64 1.70 3iaeA1 LEU 104 HG 0.00 -0.13 0.12 -0.04 1.64 1.59 3iaeA1 LEU 104 HD13 -0.01 0.03 0.07 -0.04 0.93 0.98 3iaeA1 LEU 104 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 3iaeA1 ARG 105 H -0.01 -0.05 -0.05 -0.55 8.46 7.79 3iaeA1 ARG 105 HA -0.01 0.13 0.64 -0.75 4.34 4.34 3iaeA1 ARG 105 HB2 -0.03 0.08 0.10 -0.04 1.90 2.01 3iaeA1 ARG 105 HB3 -0.04 -0.05 0.10 -0.04 1.80 1.77 3iaeA1 ARG 105 HG2 -0.04 0.07 -0.54 -0.04 1.67 1.13 3iaeA1 ARG 105 HG3 -0.05 0.07 -0.06 -0.04 1.67 1.59 3iaeA1 ARG 105 HD2 -0.07 -0.19 -0.01 -0.04 3.22 2.91 3iaeA1 ARG 105 HD3 -0.11 0.02 -0.09 -0.04 3.22 3.01 3iaeA1 ASP 106 H -0.01 0.16 0.09 -0.55 8.40 8.09 3iaeA1 ASP 106 HA 0.00 0.11 0.25 -0.75 4.63 4.24 3iaeA1 ASP 106 HB2 0.01 -0.01 0.13 -0.04 2.71 2.80 3iaeA1 ASP 106 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.63 3iaeA1 ASP 107 H 0.00 0.17 -0.36 -0.55 8.40 7.67 3iaeA1 ASP 107 HA 0.01 -0.03 0.58 -0.75 4.63 4.43 3iaeA1 ASP 107 HB2 -0.00 0.22 0.15 -0.04 2.71 3.04 3iaeA1 ASP 107 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.74 3iaeA1 GLU 108 H 0.00 0.05 0.14 -0.55 8.60 8.24 3iaeA1 GLU 108 HA -0.00 -0.05 0.34 -0.75 4.29 3.82 3iaeA1 GLU 108 HB2 -0.00 0.19 -0.19 -0.04 2.09 2.05 3iaeA1 GLU 108 HB3 -0.00 0.04 0.21 -0.04 1.99 2.19 3iaeA1 GLU 108 HG2 -0.01 -0.09 -0.07 -0.04 2.34 2.14 3iaeA1 GLU 108 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.31 3iaeA1 THR 109 H 0.01 0.08 -0.21 -0.55 8.28 7.62 3iaeA1 THR 109 HA 0.01 0.31 0.88 -0.75 4.39 4.84 3iaeA1 THR 109 HB 0.01 0.01 0.11 -0.04 4.32 4.41 3iaeA1 THR 109 HG23 0.00 0.03 -0.26 -0.04 1.22 0.96 3iaeA1 ASN 110 H 0.01 0.00 -0.15 -0.55 8.53 7.84 3iaeA1 ASN 110 HA 0.01 -0.00 0.25 -0.75 4.76 4.26 3iaeA1 ASN 110 HB2 0.01 0.17 -0.10 -0.04 2.88 2.92 3iaeA1 ASN 110 HB3 0.01 -0.00 0.20 -0.04 2.79 2.95 3iaeA1 ASN 110 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 3iaeA1 ASN 110 HD22 0.00 0.03 -0.07 -0.04 7.74 7.67 3iaeA1 THR 111 H 0.03 -0.09 -0.25 -0.55 8.28 7.42 3iaeA1 THR 111 HA 0.04 0.24 0.55 -0.75 4.39 4.46 3iaeA1 THR 111 HB 0.05 0.09 -0.02 -0.04 4.32 4.39 3iaeA1 THR 111 HG23 0.10 0.01 -0.08 -0.04 1.22 1.21 3iaeA1 LEU 112 H 0.08 0.14 0.14 -0.55 8.37 8.18 3iaeA1 LEU 112 HA 0.03 0.08 0.44 -0.75 4.35 4.14 3iaeA1 LEU 112 HB2 0.06 0.09 0.15 -0.04 1.64 1.90 3iaeA1 LEU 112 HB3 0.13 -0.03 0.15 -0.04 1.64 1.84 3iaeA1 LEU 112 HG 0.02 -0.05 -0.17 -0.04 1.64 1.41 3iaeA1 LEU 112 HD13 0.01 0.00 0.06 -0.04 0.93 0.96 3iaeA1 LEU 112 HD23 0.07 0.01 0.01 -0.04 0.89 0.93 3iaeA1 GLN 113 H -0.01 0.21 0.19 -0.55 8.47 8.31 3iaeA1 GLN 113 HA -0.07 0.02 0.31 -0.75 4.36 3.87 3iaeA1 GLN 113 HB2 -0.26 0.13 -0.36 -0.04 2.15 1.61 3iaeA1 GLN 113 HB3 -0.30 -0.16 -0.17 -0.04 2.02 1.35 3iaeA1 GLN 113 HG2 -0.13 -0.04 0.02 -0.04 2.40 2.21 3iaeA1 GLN 113 HG3 -0.08 0.01 -0.05 -0.04 2.39 2.23 3iaeA1 GLN 113 HE21 -0.23 -0.10 0.04 -0.04 6.97 6.65 3iaeA1 GLN 113 HE22 -0.21 0.24 0.06 -0.04 7.69 7.74 3iaeA1 ALA 114 H 0.01 0.38 -0.56 -0.55 8.40 7.68 3iaeA1 ALA 114 HA -0.02 0.05 0.94 -0.75 4.34 4.55 3iaeA1 ALA 114 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 3iaeA1 GLY 115 H -0.01 0.14 0.15 -0.55 8.43 8.16 3iaeA1 GLY 115 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 3iaeA1 GLY 115 HA3 -0.01 0.20 0.56 -0.51 4.01 4.26 3iaeA1 ILE 116 H -0.04 0.02 -0.31 -0.55 8.25 7.37 3iaeA1 ILE 116 HA -0.03 0.25 0.88 -0.75 4.18 4.53 3iaeA1 ILE 116 HB -0.02 -0.01 -0.15 -0.04 1.89 1.67 3iaeA1 ILE 116 HG12 -0.00 -0.00 -0.08 -0.04 1.49 1.36 3iaeA1 ILE 116 HG13 -0.02 0.11 -0.32 -0.04 1.21 0.93 3iaeA1 ILE 116 HG23 0.01 0.04 -0.10 -0.04 0.93 0.83 3iaeA1 ILE 116 HD13 -0.07 0.03 0.10 -0.04 0.88 0.91 3iaeA1 ASP 117 H -0.05 0.29 0.05 -0.55 8.40 8.14 3iaeA1 ASP 117 HA -0.11 0.07 0.69 -0.75 4.63 4.52 3iaeA1 ASP 117 HB2 -0.06 0.09 0.09 -0.04 2.71 2.80 3iaeA1 ASP 117 HB3 -0.06 0.06 0.19 -0.04 2.70 2.85 3iaeA1 GLN 118 H -0.26 0.30 0.14 -0.55 8.47 8.10 3iaeA1 GLN 118 HA -0.54 0.11 0.26 -0.75 4.36 3.44 3iaeA1 GLN 118 HB2 -0.59 -0.00 0.02 -0.04 2.15 1.54 3iaeA1 GLN 118 HB3 -1.94 0.07 -0.05 -0.04 2.02 0.06 3iaeA1 GLN 118 HG2 -0.40 -0.01 -0.05 -0.04 2.40 1.90 3iaeA1 GLN 118 HG3 -0.29 0.18 0.05 -0.04 2.39 2.30 3iaeA1 GLN 118 HE21 -0.16 0.53 0.08 -0.04 6.97 7.37 3iaeA1 GLN 118 HE22 -0.41 -0.02 -0.07 -0.04 7.69 7.15 3iaeA1 VAL 119 H -0.27 0.05 -0.13 -0.55 8.24 7.34 3iaeA1 VAL 119 HA -0.22 0.14 0.34 -0.75 4.13 3.64 3iaeA1 VAL 119 HB -0.17 -0.06 -0.01 -0.04 2.12 1.84 3iaeA1 VAL 119 HG13 -0.15 0.03 -0.30 -0.04 0.97 0.51 3iaeA1 VAL 119 HG23 -0.24 -0.01 -0.20 -0.04 0.95 0.45 3iaeA1 ALA 120 H -0.12 0.02 -0.30 -0.55 8.40 7.45 3iaeA1 ALA 120 HA -0.06 0.13 0.37 -0.75 4.34 4.02 3iaeA1 ALA 120 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 3iaeA1 MET 121 H -0.05 0.22 -0.33 -0.55 8.47 7.76 3iaeA1 MET 121 HA 0.01 0.09 0.44 -0.75 4.52 4.29 3iaeA1 MET 121 HB2 0.23 0.05 0.05 -0.04 2.15 2.43 3iaeA1 MET 121 HB3 0.17 -0.01 -0.04 -0.04 2.03 2.11 3iaeA1 MET 121 HG2 0.04 0.02 -0.01 -0.04 2.63 2.63 3iaeA1 MET 121 HG3 0.02 0.14 0.01 -0.04 2.56 2.69 3iaeA1 MET 121 HE3 0.12 -0.00 -0.33 -0.04 2.10 1.84 3iaeA1 ALA 122 H -0.00 0.25 -0.36 -0.55 8.40 7.73 3iaeA1 ALA 122 HA -0.04 0.12 0.56 -0.75 4.34 4.22 3iaeA1 ALA 122 HB3 0.08 -0.01 -0.03 -0.04 1.41 1.40 3iaeA1 ALA 123 H -0.08 0.25 -0.23 -0.55 8.40 7.79 3iaeA1 ALA 123 HA -0.12 -0.01 0.33 -0.75 4.34 3.79 3iaeA1 ALA 123 HB3 -0.07 0.02 0.06 -0.04 1.41 1.39 3iaeA1 PRO 124 HA -0.20 0.13 0.55 -0.51 4.44 4.41 3iaeA1 PRO 124 HB2 -0.14 0.01 -0.09 -0.04 2.28 2.02 3iaeA1 PRO 124 HB3 -0.08 -0.01 0.07 -0.04 2.02 1.96 3iaeA1 PRO 124 HG2 -0.07 0.02 -0.00 -0.04 2.03 1.94 3iaeA1 PRO 124 HG3 -0.07 -0.01 0.00 -0.04 2.03 1.91 3iaeA1 PRO 124 HD2 -0.12 0.22 -0.39 -0.04 3.68 3.34 3iaeA1 PRO 124 HD3 -0.09 0.20 -0.10 -0.04 3.65 3.63 3iaeA1 ILE 125 H -0.39 0.39 -0.47 -0.55 8.25 7.23 3iaeA1 ILE 125 HA -1.78 0.21 0.88 -0.75 4.18 2.74 3iaeA1 ILE 125 HB -0.23 -0.05 0.07 -0.04 1.89 1.64 3iaeA1 ILE 125 HG12 -0.20 0.04 -0.03 -0.04 1.49 1.26 3iaeA1 ILE 125 HG13 -0.23 0.09 -0.11 -0.04 1.21 0.92 3iaeA1 ILE 125 HG23 -0.17 -0.03 -0.15 -0.04 0.93 0.54 3iaeA1 ILE 125 HD13 -0.14 -0.06 -0.04 -0.04 0.88 0.60 3iaeA1 THR 126 H -0.69 0.33 -0.14 -0.55 8.28 7.23 3iaeA1 THR 126 HA -0.01 0.23 0.82 -0.75 4.39 4.67 3iaeA1 THR 126 HB 0.04 -0.07 -0.07 -0.04 4.32 4.18 3iaeA1 THR 126 HG23 -0.06 -0.04 -0.30 -0.04 1.22 0.79 3iaeA1 LYS 127 H 0.30 0.64 0.20 -0.55 8.42 9.00 3iaeA1 LYS 127 HA 0.38 0.07 0.59 -0.75 4.32 4.61 3iaeA1 LYS 127 HB2 0.28 0.04 -0.07 -0.04 1.87 2.08 3iaeA1 LYS 127 HB3 0.24 -0.02 -0.07 -0.04 1.79 1.89 3iaeA1 LYS 127 HG2 0.37 -0.06 -0.03 -0.04 1.46 1.70 3iaeA1 LYS 127 HG3 0.42 -0.07 -0.07 -0.04 1.46 1.71 3iaeA1 LYS 127 HD2 0.14 0.12 -0.22 -0.04 1.69 1.69 3iaeA1 LYS 127 HD3 0.17 0.02 -0.18 -0.04 1.68 1.66 3iaeA1 LYS 127 HE2 0.12 -0.19 -0.08 -0.04 2.99 2.80 3iaeA1 LYS 127 HE3 0.11 -0.15 -0.07 -0.04 2.99 2.85 3iaeA1 TRP 128 H 0.25 0.18 -0.04 -0.55 7.97 7.82 3iaeA1 TRP 128 HA 0.03 0.09 0.47 -0.75 4.62 4.46 3iaeA1 TRP 128 HB2 0.05 0.16 -0.23 -0.04 3.23 3.17 3iaeA1 TRP 128 HB3 0.06 -0.04 -0.02 -0.04 3.23 3.18 3iaeA1 TRP 128 HD1 0.02 0.05 0.04 -0.04 7.22 7.29 3iaeA1 TRP 128 HE1 -0.08 -0.04 -0.07 -0.04 10.20 9.97 3iaeA1 TRP 128 HE3 0.04 0.02 -0.13 -0.04 7.59 7.47 3iaeA1 TRP 128 HZ2 -0.57 -0.05 -0.09 -0.04 7.44 6.69 3iaeA1 TRP 128 HZ3 0.01 0.09 -0.09 -0.04 7.13 7.10 3iaeA1 TRP 128 HH2 -0.10 -0.06 -0.06 -0.04 7.19 6.93 3iaeA1 ALA 129 H -0.10 0.27 0.08 -0.55 8.40 8.10 3iaeA1 ALA 129 HA -0.28 0.29 0.95 -0.75 4.34 4.55 3iaeA1 ALA 129 HB3 -0.14 -0.01 -0.05 -0.04 1.41 1.18 3iaeA1 HIS 130 H -0.42 0.62 0.27 -0.55 8.41 8.33 3iaeA1 HIS 130 HA -0.33 0.07 0.80 -0.75 4.63 4.42 3iaeA1 HIS 130 HB2 -1.39 0.08 -0.37 -0.04 3.26 1.55 3iaeA1 HIS 130 HB3 -1.20 0.02 -0.09 -0.04 3.20 1.88 3iaeA1 HIS 130 HD2 -0.06 -0.08 -0.34 -0.04 6.97 6.44 3iaeA1 HIS 130 HE1 0.10 -0.01 0.02 -0.04 7.75 7.81 3iaeA1 ARG 131 H -0.79 0.21 0.15 -0.55 8.46 7.47 3iaeA1 ARG 131 HA -0.21 0.17 1.00 -0.75 4.34 4.54 3iaeA1 ARG 131 HB2 -0.24 -0.10 0.01 -0.04 1.90 1.53 3iaeA1 ARG 131 HB3 -0.26 0.02 0.07 -0.04 1.80 1.59 3iaeA1 ARG 131 HG2 -0.11 0.16 -0.17 -0.04 1.67 1.52 3iaeA1 ARG 131 HG3 -0.13 -0.04 -0.04 -0.04 1.67 1.42 3iaeA1 ARG 131 HD2 -0.13 -0.09 -0.02 -0.04 3.22 2.93 3iaeA1 ARG 131 HD3 -0.10 0.04 -0.05 -0.04 3.22 3.07 3iaeA1 VAL 132 H -0.07 0.73 0.31 -0.55 8.24 8.66 3iaeA1 VAL 132 HA 0.11 0.05 0.52 -0.75 4.13 4.06 3iaeA1 VAL 132 HB 0.03 -0.02 0.16 -0.04 2.12 2.24 3iaeA1 VAL 132 HG13 0.10 -0.04 -0.16 -0.04 0.97 0.82 3iaeA1 VAL 132 HG23 0.07 0.04 -0.09 -0.04 0.95 0.93 3iaeA1 MET 133 H 0.15 0.15 0.21 -0.55 8.47 8.44 3iaeA1 MET 133 HA 0.00 0.13 0.62 -0.75 4.52 4.52 3iaeA1 MET 133 HB2 0.15 0.01 0.07 -0.04 2.15 2.35 3iaeA1 MET 133 HB3 0.04 -0.01 0.10 -0.04 2.03 2.12 3iaeA1 MET 133 HG2 0.00 0.18 -0.03 -0.04 2.63 2.75 3iaeA1 MET 133 HG3 0.06 0.03 0.03 -0.04 2.56 2.64 3iaeA1 MET 133 HE3 -0.08 0.04 -0.26 -0.04 2.10 1.76 3iaeA1 ALA 134 H 0.00 0.16 0.02 -0.55 8.40 8.04 3iaeA1 ALA 134 HA -0.11 0.14 0.68 -0.75 4.34 4.30 3iaeA1 ALA 134 HB3 -0.60 0.04 -0.03 -0.04 1.41 0.78 3iaeA1 THR 135 H -0.07 0.21 0.12 -0.55 8.28 7.99 3iaeA1 THR 135 HA -0.00 0.11 0.40 -0.75 4.39 4.15 3iaeA1 THR 135 HB -0.03 -0.03 0.04 -0.04 4.32 4.26 3iaeA1 THR 135 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 3iaeA1 GLU 136 H -0.09 0.05 -0.19 -0.55 8.60 7.82 3iaeA1 GLU 136 HA 0.02 0.15 0.37 -0.75 4.29 4.08 3iaeA1 GLU 136 HB2 -0.06 -0.04 -0.03 -0.04 2.09 1.93 3iaeA1 GLU 136 HB3 0.05 0.09 0.03 -0.04 1.99 2.12 3iaeA1 GLU 136 HG2 -0.00 0.07 -0.01 -0.04 2.34 2.36 3iaeA1 GLU 136 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.30 3iaeA1 HIS 137 H -0.03 0.23 -0.51 -0.55 8.41 7.55 3iaeA1 HIS 137 HA 0.05 0.16 0.57 -0.75 4.63 4.65 3iaeA1 HIS 137 HB2 0.07 0.06 0.07 -0.04 3.26 3.42 3iaeA1 HIS 137 HB3 0.08 -0.01 0.07 -0.04 3.20 3.31 3iaeA1 HIS 137 HD2 0.04 0.07 -0.26 -0.04 6.97 6.77 3iaeA1 HIS 137 HE1 0.05 0.03 -0.04 -0.04 7.75 7.75 3iaeA1 ILE 138 H 0.09 0.38 -0.32 -0.55 8.25 7.85 3iaeA1 ILE 138 HA 0.10 -0.06 0.21 -0.75 4.18 3.69 3iaeA1 ILE 138 HB 0.05 0.19 0.12 -0.04 1.89 2.22 3iaeA1 ILE 138 HG12 0.06 -0.07 -0.06 -0.04 1.49 1.38 3iaeA1 ILE 138 HG13 0.06 -0.05 0.03 -0.04 1.21 1.21 3iaeA1 ILE 138 HG23 0.05 0.03 -0.28 -0.04 0.93 0.68 3iaeA1 ILE 138 HD13 0.04 0.05 0.00 -0.04 0.88 0.92 3iaeA1 PRO 139 HA 0.04 0.08 0.35 -0.51 4.44 4.41 3iaeA1 PRO 139 HB2 0.04 0.12 0.10 -0.04 2.28 2.50 3iaeA1 PRO 139 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 3iaeA1 PRO 139 HG2 0.04 0.11 -0.07 -0.04 2.03 2.06 3iaeA1 PRO 139 HG3 0.03 0.03 -0.02 -0.04 2.03 2.02 3iaeA1 PRO 139 HD2 0.07 0.22 -0.18 -0.04 3.68 3.75 3iaeA1 PRO 139 HD3 0.05 0.07 0.04 -0.04 3.65 3.77 3iaeA1 ARG 140 H 0.07 0.19 -0.20 -0.55 8.46 7.97 3iaeA1 ARG 140 HA 0.03 0.13 0.45 -0.75 4.34 4.20 3iaeA1 ARG 140 HB2 0.01 0.00 0.07 -0.04 1.90 1.94 3iaeA1 ARG 140 HB3 0.03 0.05 0.09 -0.04 1.80 1.92 3iaeA1 ARG 140 HG2 0.07 0.03 0.09 -0.04 1.67 1.82 3iaeA1 ARG 140 HG3 0.03 0.00 -0.09 -0.04 1.67 1.57 3iaeA1 ARG 140 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 3iaeA1 ARG 140 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3iaeA1 LEU 141 H 0.11 0.52 -0.12 -0.55 8.37 8.34 3iaeA1 LEU 141 HA 0.20 0.07 0.53 -0.75 4.35 4.38 3iaeA1 LEU 141 HB2 0.17 0.23 0.05 -0.04 1.64 2.05 3iaeA1 LEU 141 HB3 0.22 -0.03 -0.13 -0.04 1.64 1.66 3iaeA1 LEU 141 HG 0.39 -0.00 -0.05 -0.04 1.64 1.93 3iaeA1 LEU 141 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 3iaeA1 LEU 141 HD23 0.25 -0.02 -0.07 -0.04 0.89 1.00 3iaeA1 VAL 142 H 0.11 0.67 -0.06 -0.55 8.24 8.40 3iaeA1 VAL 142 HA 0.13 -0.00 0.48 -0.75 4.13 3.99 3iaeA1 VAL 142 HB 0.06 0.15 0.09 -0.04 2.12 2.38 3iaeA1 VAL 142 HG13 0.04 0.01 -0.19 -0.04 0.97 0.80 3iaeA1 VAL 142 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 3iaeA1 MET 143 H 0.07 0.46 -0.21 -0.55 8.47 8.24 3iaeA1 MET 143 HA 0.04 0.07 0.38 -0.75 4.52 4.26 3iaeA1 MET 143 HB2 0.03 0.20 0.10 -0.04 2.15 2.44 3iaeA1 MET 143 HB3 0.02 0.02 0.01 -0.04 2.03 2.04 3iaeA1 MET 143 HG2 0.01 0.09 -0.20 -0.04 2.63 2.48 3iaeA1 MET 143 HG3 0.01 -0.09 -0.06 -0.04 2.56 2.38 3iaeA1 MET 143 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.03 3iaeA1 GLN 144 H 0.07 0.40 -0.25 -0.55 8.47 8.15 3iaeA1 GLN 144 HA -0.06 0.05 0.46 -0.75 4.36 4.05 3iaeA1 GLN 144 HB2 -0.07 0.10 0.13 -0.04 2.15 2.28 3iaeA1 GLN 144 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 3iaeA1 GLN 144 HG2 -0.76 -0.00 -0.20 -0.04 2.40 1.39 3iaeA1 GLN 144 HG3 -0.32 -0.01 0.01 -0.04 2.39 2.03 3iaeA1 GLN 144 HE21 -0.15 -0.06 -0.05 -0.04 6.97 6.66 3iaeA1 GLN 144 HE22 -0.13 0.07 -0.04 -0.04 7.69 7.56 3iaeA1 ALA 145 H 0.27 0.47 -0.32 -0.55 8.40 8.27 3iaeA1 ALA 145 HA 0.52 0.00 0.37 -0.75 4.34 4.47 3iaeA1 ALA 145 HB3 0.32 0.03 0.03 -0.04 1.41 1.74 3iaeA1 ILE 146 H 0.11 0.45 -0.26 -0.55 8.25 8.00 3iaeA1 ILE 146 HA 0.08 0.01 0.42 -0.75 4.18 3.93 3iaeA1 ILE 146 HB 0.05 0.09 0.12 -0.04 1.89 2.10 3iaeA1 ILE 146 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.43 3iaeA1 ILE 146 HG13 0.07 0.01 -0.00 -0.04 1.21 1.25 3iaeA1 ILE 146 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 3iaeA1 ILE 146 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 3iaeA1 ARG 147 H 0.03 0.52 -0.17 -0.55 8.46 8.29 3iaeA1 ARG 147 HA 0.01 0.04 0.37 -0.75 4.34 4.00 3iaeA1 ARG 147 HB2 -0.04 0.09 0.12 -0.04 1.90 2.02 3iaeA1 ARG 147 HB3 -0.03 -0.05 -0.04 -0.04 1.80 1.63 3iaeA1 ARG 147 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.52 3iaeA1 ARG 147 HG3 -0.01 0.25 0.03 -0.04 1.67 1.90 3iaeA1 ARG 147 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3iaeA1 ARG 147 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 3iaeA1 ALA 148 H 0.02 0.40 -0.34 -0.55 8.40 7.94 3iaeA1 ALA 148 HA 0.01 0.02 0.37 -0.75 4.34 3.98 3iaeA1 ALA 148 HB3 0.07 0.01 -0.00 -0.04 1.41 1.44 3iaeA1 ALA 149 H 0.11 0.42 -0.14 -0.55 8.40 8.25 3iaeA1 ALA 149 HA 0.13 0.13 0.42 -0.75 4.34 4.27 3iaeA1 ALA 149 HB3 0.11 -0.05 0.03 -0.04 1.41 1.46 3iaeA1 LEU 150 H 0.05 0.45 -0.25 -0.55 8.37 8.08 3iaeA1 LEU 150 HA 0.03 0.03 0.33 -0.75 4.35 3.99 3iaeA1 LEU 150 HB2 0.02 0.09 0.04 -0.04 1.64 1.74 3iaeA1 LEU 150 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 3iaeA1 LEU 150 HG 0.04 -0.01 -0.02 -0.04 1.64 1.60 3iaeA1 LEU 150 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 3iaeA1 LEU 150 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 3iaeA1 SER 151 H 0.03 0.29 -0.43 -0.55 8.46 7.80 3iaeA1 SER 151 HA 0.00 0.03 0.62 -0.75 4.49 4.39 3iaeA1 SER 151 HB2 0.01 0.13 0.01 -0.04 3.95 4.06 3iaeA1 SER 151 HB3 0.00 -0.12 0.01 -0.04 3.93 3.78 3iaeA1 ALA 152 H 0.00 0.01 0.11 -0.55 8.40 7.97 3iaeA1 ALA 152 HA -0.00 -0.03 0.32 -0.75 4.34 3.87 3iaeA1 ALA 152 HB3 -0.01 -0.04 0.13 -0.04 1.41 1.46 3iaeA1 PRO 153 HA -0.02 -0.14 0.46 -0.51 4.44 4.23 3iaeA1 PRO 153 HB2 -0.06 0.20 0.03 -0.04 2.28 2.40 3iaeA1 PRO 153 HB3 -0.04 -0.16 0.14 -0.04 2.02 1.92 3iaeA1 PRO 153 HG2 -0.04 0.13 0.07 -0.04 2.03 2.15 3iaeA1 PRO 153 HG3 -0.04 -0.12 0.04 -0.04 2.03 1.87 3iaeA1 PRO 153 HD2 0.01 0.16 0.32 -0.04 3.68 4.14 3iaeA1 PRO 153 HD3 -0.00 -0.01 -0.05 -0.04 3.65 3.54 3iaeA1 ARG 154 H -0.01 -0.11 0.10 -0.55 8.46 7.89 3iaeA1 ARG 154 HA 0.04 0.44 0.35 -0.75 4.34 4.42 3iaeA1 ARG 154 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.92 3iaeA1 ARG 154 HB3 0.03 -0.06 -0.18 -0.04 1.80 1.54 3iaeA1 ARG 154 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 3iaeA1 ARG 154 HG3 0.02 0.21 -0.04 -0.04 1.67 1.82 3iaeA1 ARG 154 HD2 -0.00 -0.20 -0.17 -0.04 3.22 2.81 3iaeA1 ARG 154 HD3 -0.01 -0.15 0.04 -0.04 3.22 3.06 3iaeA1 GLY 155 H 0.10 0.48 0.17 -0.55 8.43 8.63 3iaeA1 GLY 155 HA2 0.13 0.03 0.31 -0.51 4.01 3.96 3iaeA1 GLY 155 HA3 0.20 0.04 0.29 -0.51 4.01 4.03 3iaeA1 PRO 156 HA 0.28 0.22 0.78 -0.51 4.44 5.21 3iaeA1 PRO 156 HB2 0.31 -0.06 0.05 -0.04 2.28 2.54 3iaeA1 PRO 156 HB3 0.49 -0.04 0.15 -0.04 2.02 2.58 3iaeA1 PRO 156 HG2 0.31 0.09 0.24 -0.04 2.03 2.64 3iaeA1 PRO 156 HG3 0.33 0.10 0.12 -0.04 2.03 2.54 3iaeA1 PRO 156 HD2 0.55 0.09 0.18 -0.04 3.68 4.46 3iaeA1 PRO 156 HD3 0.29 0.21 -0.24 -0.04 3.65 3.88 3iaeA1 VAL 157 H 0.29 0.59 0.50 -0.55 8.24 9.07 3iaeA1 VAL 157 HA 0.20 0.09 0.94 -0.75 4.13 4.61 3iaeA1 VAL 157 HB 0.21 -0.02 0.15 -0.04 2.12 2.42 3iaeA1 VAL 157 HG13 0.29 -0.01 -0.12 -0.04 0.97 1.09 3iaeA1 VAL 157 HG23 0.27 0.04 -0.15 -0.04 0.95 1.07 3iaeA1 LEU 158 H 0.02 0.56 0.33 -0.55 8.37 8.74 3iaeA1 LEU 158 HA 0.13 0.30 1.12 -0.75 4.35 5.14 3iaeA1 LEU 158 HB2 0.02 0.03 -0.02 -0.04 1.64 1.63 3iaeA1 LEU 158 HB3 -0.07 -0.09 0.17 -0.04 1.64 1.60 3iaeA1 LEU 158 HG -0.04 0.04 -0.38 -0.04 1.64 1.22 3iaeA1 LEU 158 HD13 0.21 0.01 -0.13 -0.04 0.93 0.99 3iaeA1 LEU 158 HD23 -0.18 -0.05 -0.23 -0.04 0.89 0.38 3iaeA1 LEU 159 H 0.04 0.75 0.27 -0.55 8.37 8.89 3iaeA1 LEU 159 HA -0.18 0.20 0.96 -0.75 4.35 4.58 3iaeA1 LEU 159 HB2 0.02 0.05 -0.07 -0.04 1.64 1.61 3iaeA1 LEU 159 HB3 0.02 -0.07 0.10 -0.04 1.64 1.65 3iaeA1 LEU 159 HG 0.07 0.07 -0.14 -0.04 1.64 1.60 3iaeA1 LEU 159 HD13 0.04 -0.02 -0.21 -0.04 0.93 0.70 3iaeA1 LEU 159 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.63 3iaeA1 ASP 160 H -0.15 0.75 0.34 -0.55 8.40 8.79 3iaeA1 ASP 160 HA -0.07 0.20 0.73 -0.75 4.63 4.73 3iaeA1 ASP 160 HB2 -0.20 -0.01 -0.13 -0.04 2.71 2.33 3iaeA1 ASP 160 HB3 -0.18 -0.05 0.12 -0.04 2.70 2.56 3iaeA1 LEU 161 H -0.02 0.82 0.25 -0.55 8.37 8.87 3iaeA1 LEU 161 HA 0.01 0.17 0.91 -0.75 4.35 4.69 3iaeA1 LEU 161 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 3iaeA1 LEU 161 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.54 3iaeA1 LEU 161 HG 0.01 -0.01 -0.51 -0.04 1.64 1.09 3iaeA1 LEU 161 HD13 0.03 0.00 -0.12 -0.04 0.93 0.81 3iaeA1 LEU 161 HD23 0.04 0.01 -0.14 -0.04 0.89 0.75 3iaeA1 PRO 162 HA 0.10 0.08 0.30 -0.51 4.44 4.40 3iaeA1 PRO 162 HB2 0.05 -0.29 0.11 -0.04 2.28 2.11 3iaeA1 PRO 162 HB3 0.05 0.23 0.09 -0.04 2.02 2.35 3iaeA1 PRO 162 HG2 -0.00 0.20 0.11 -0.04 2.03 2.29 3iaeA1 PRO 162 HG3 -0.02 0.04 -0.00 -0.04 2.03 2.01 3iaeA1 PRO 162 HD2 0.02 0.12 0.22 -0.04 3.68 3.99 3iaeA1 PRO 162 HD3 -0.02 0.27 0.03 -0.04 3.65 3.89 3iaeA1 TRP 163 H 0.33 0.51 0.17 -0.55 7.97 8.43 3iaeA1 TRP 163 HA 0.01 0.23 0.52 -0.75 4.62 4.62 3iaeA1 TRP 163 HB2 0.09 0.09 0.28 -0.04 3.23 3.66 3iaeA1 TRP 163 HB3 -0.04 -0.10 0.16 -0.04 3.23 3.20 3iaeA1 TRP 163 HD1 -0.05 0.03 0.24 -0.04 7.22 7.40 3iaeA1 TRP 163 HE1 -0.09 0.10 0.03 -0.04 10.20 10.20 3iaeA1 TRP 163 HE3 -0.33 -0.05 0.05 -0.04 7.59 7.22 3iaeA1 TRP 163 HZ2 -0.12 0.06 -0.07 -0.04 7.44 7.26 3iaeA1 TRP 163 HZ3 -0.19 0.03 0.00 -0.04 7.13 6.93 3iaeA1 TRP 163 HH2 -0.13 0.05 -0.02 -0.04 7.19 7.04 3iaeA1 ASP 164 H 0.14 -0.01 -0.10 -0.55 8.40 7.88 3iaeA1 ASP 164 HA -0.10 0.13 0.50 -0.75 4.63 4.41 3iaeA1 ASP 164 HB2 0.03 -0.25 0.28 -0.04 2.71 2.73 3iaeA1 ASP 164 HB3 0.01 0.11 0.09 -0.04 2.70 2.87 3iaeA1 ILE 165 H 0.05 0.14 -0.17 -0.55 8.25 7.72 3iaeA1 ILE 165 HA 0.00 0.00 0.30 -0.75 4.18 3.72 3iaeA1 ILE 165 HB 0.04 0.15 0.01 -0.04 1.89 2.06 3iaeA1 ILE 165 HG12 0.02 -0.17 0.04 -0.04 1.49 1.33 3iaeA1 ILE 165 HG13 0.01 0.31 -0.14 -0.04 1.21 1.35 3iaeA1 ILE 165 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.60 3iaeA1 ILE 165 HD13 -0.02 -0.03 -0.23 -0.04 0.88 0.56 3iaeA1 LEU 166 H 0.10 0.36 -0.32 -0.55 8.37 7.96 3iaeA1 LEU 166 HA 0.07 0.03 0.47 -0.75 4.35 4.16 3iaeA1 LEU 166 HB2 0.21 0.12 0.11 -0.04 1.64 2.04 3iaeA1 LEU 166 HB3 0.14 -0.16 -0.02 -0.04 1.64 1.56 3iaeA1 LEU 166 HG 0.09 0.04 -0.22 -0.04 1.64 1.51 3iaeA1 LEU 166 HD13 0.10 -0.00 -0.02 -0.04 0.93 0.97 3iaeA1 LEU 166 HD23 0.06 -0.01 -0.22 -0.04 0.89 0.68 3iaeA1 MET 167 H 0.05 0.53 0.05 -0.55 8.47 8.55 3iaeA1 MET 167 HA 0.04 0.01 0.61 -0.75 4.52 4.43 3iaeA1 MET 167 HB2 -0.17 0.08 0.19 -0.04 2.15 2.20 3iaeA1 MET 167 HB3 -0.12 -0.01 0.05 -0.04 2.03 1.91 3iaeA1 MET 167 HG2 0.06 -0.05 0.06 -0.04 2.63 2.67 3iaeA1 MET 167 HG3 0.04 0.04 0.11 -0.04 2.56 2.71 3iaeA1 MET 167 HE3 -1.27 0.00 -0.05 -0.04 2.10 0.74 3iaeA1 ASN 168 H -0.01 0.27 -0.22 -0.55 8.53 8.03 3iaeA1 ASN 168 HA -0.04 -0.01 0.42 -0.75 4.76 4.37 3iaeA1 ASN 168 HB2 -0.02 0.15 0.16 -0.04 2.88 3.13 3iaeA1 ASN 168 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.70 3iaeA1 ASN 168 HD21 -0.03 -0.00 0.00 -0.04 7.03 6.96 3iaeA1 ASN 168 HD22 -0.02 0.12 -0.20 -0.04 7.74 7.60 3iaeA1 GLN 169 H -0.02 0.11 0.20 -0.55 8.47 8.21 3iaeA1 GLN 169 HA 0.00 0.40 0.91 -0.75 4.36 4.91 3iaeA1 GLN 169 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 3iaeA1 GLN 169 HB3 -0.00 -0.01 -0.16 -0.04 2.02 1.82 3iaeA1 GLN 169 HG2 0.01 -0.04 -0.39 -0.04 2.40 1.93 3iaeA1 GLN 169 HG3 -0.01 0.14 -0.13 -0.04 2.39 2.35 3iaeA1 GLN 169 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 3iaeA1 GLN 169 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 3iaeA1 ILE 170 H 0.01 0.67 0.29 -0.55 8.25 8.67 3iaeA1 ILE 170 HA -0.00 0.15 0.84 -0.75 4.18 4.42 3iaeA1 ILE 170 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 3iaeA1 ILE 170 HG12 0.01 0.05 -0.15 -0.04 1.49 1.35 3iaeA1 ILE 170 HG13 0.01 0.04 -0.26 -0.04 1.21 0.95 3iaeA1 ILE 170 HG23 -0.01 -0.03 -0.24 -0.04 0.93 0.61 3iaeA1 ILE 170 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.63 3iaeA1 ASP 171 H 0.00 0.12 0.14 -0.55 8.40 8.11 3iaeA1 ASP 171 HA 0.01 0.25 0.62 -0.75 4.63 4.75 3iaeA1 ASP 171 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 3iaeA1 ASP 171 HB3 0.01 -0.02 0.20 -0.04 2.70 2.84 3iaeA1 GLU 172 H 0.01 0.76 0.44 -0.55 8.60 9.26 3iaeA1 GLU 172 HA 0.02 0.05 0.33 -0.75 4.29 3.93 3iaeA1 GLU 172 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 3iaeA1 GLU 172 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 3iaeA1 GLU 172 HG2 0.01 0.10 0.15 -0.04 2.34 2.57 3iaeA1 GLU 172 HG3 0.02 -0.00 -0.18 -0.04 2.34 2.13 3iaeA1 ASP 173 H 0.01 0.04 -0.27 -0.55 8.40 7.63 3iaeA1 ASP 173 HA 0.01 0.19 0.50 -0.75 4.63 4.57 3iaeA1 ASP 173 HB2 0.01 -0.05 -0.00 -0.04 2.71 2.62 3iaeA1 ASP 173 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 3iaeA1 SER 174 H 0.01 0.28 -0.31 -0.55 8.46 7.90 3iaeA1 SER 174 HA 0.01 0.17 0.67 -0.75 4.49 4.59 3iaeA1 SER 174 HB2 0.01 -0.03 0.05 -0.04 3.95 3.95 3iaeA1 SER 174 HB3 0.01 -0.07 0.01 -0.04 3.93 3.84 3iaeA1 VAL 175 H 0.02 0.19 -0.13 -0.55 8.24 7.77 3iaeA1 VAL 175 HA 0.03 0.09 0.81 -0.75 4.13 4.29 3iaeA1 VAL 175 HB 0.02 -0.10 -0.01 -0.04 2.12 1.99 3iaeA1 VAL 175 HG13 0.02 0.04 -0.01 -0.04 0.97 0.97 3iaeA1 VAL 175 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 3iaeA1 ILE 176 H 0.03 0.10 0.13 -0.55 8.25 7.96 3iaeA1 ILE 176 HA 0.02 0.16 0.59 -0.75 4.18 4.20 3iaeA1 ILE 176 HB 0.01 0.04 -0.03 -0.04 1.89 1.88 3iaeA1 ILE 176 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.42 3iaeA1 ILE 176 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.12 3iaeA1 ILE 176 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 3iaeA1 ILE 176 HD13 0.01 0.01 -0.35 -0.04 0.88 0.51 3iaeA1 ILE 177 H 0.01 0.19 0.11 -0.55 8.25 8.01 3iaeA1 ILE 177 HA 0.02 0.12 0.81 -0.75 4.18 4.37 3iaeA1 ILE 177 HB 0.01 -0.01 0.10 -0.04 1.89 1.94 3iaeA1 ILE 177 HG12 0.01 0.02 -0.01 -0.04 1.49 1.46 3iaeA1 ILE 177 HG13 0.01 0.00 -0.05 -0.04 1.21 1.12 3iaeA1 ILE 177 HG23 0.00 0.05 -0.16 -0.04 0.93 0.78 3iaeA1 ILE 177 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 3iaeA1 PRO 178 HA 0.01 0.01 0.38 -0.51 4.44 4.33 3iaeA1 PRO 178 HB2 0.01 0.17 -0.09 -0.04 2.28 2.33 3iaeA1 PRO 178 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 3iaeA1 PRO 178 HG2 0.02 0.02 -0.12 -0.04 2.03 1.90 3iaeA1 PRO 178 HG3 0.02 -0.00 -0.06 -0.04 2.03 1.94 3iaeA1 PRO 178 HD2 0.02 0.13 0.06 -0.04 3.68 3.84 3iaeA1 PRO 178 HD3 0.02 0.22 0.18 -0.04 3.65 4.04 3iaeA1 ASP 179 H 0.00 0.02 0.12 -0.55 8.40 8.00 3iaeA1 ASP 179 HA 0.00 0.20 0.64 -0.75 4.63 4.72 3iaeA1 ASP 179 HB2 0.00 -0.08 -0.02 -0.04 2.71 2.57 3iaeA1 ASP 179 HB3 0.00 0.10 -0.04 -0.04 2.70 2.72 3iaeA1 LEU 180 H 0.00 0.31 0.04 -0.55 8.37 8.17 3iaeA1 LEU 180 HA 0.00 0.08 0.69 -0.75 4.35 4.37 3iaeA1 LEU 180 HB2 0.01 0.02 0.09 -0.04 1.64 1.71 3iaeA1 LEU 180 HB3 0.00 0.07 0.22 -0.04 1.64 1.89 3iaeA1 LEU 180 HG -0.00 -0.06 -0.13 -0.04 1.64 1.40 3iaeA1 LEU 180 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 3iaeA1 LEU 180 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 3iaeA1 VAL 181 H -0.00 0.29 -0.11 -0.55 8.24 7.86 3iaeA1 VAL 181 HA -0.00 0.17 0.79 -0.75 4.13 4.33 3iaeA1 VAL 181 HB -0.01 -0.01 0.15 -0.04 2.12 2.21 3iaeA1 VAL 181 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 3iaeA1 VAL 181 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.74 3iaeA1 LEU 182 H -0.01 0.41 -0.18 -0.55 8.37 8.04 3iaeA1 LEU 182 HA -0.01 0.04 0.59 -0.75 4.35 4.21 3iaeA1 LEU 182 HB2 -0.01 0.02 -0.14 -0.04 1.64 1.47 3iaeA1 LEU 182 HB3 -0.01 0.02 -0.09 -0.04 1.64 1.52 3iaeA1 LEU 182 HG -0.01 0.17 -0.31 -0.04 1.64 1.44 3iaeA1 LEU 182 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.83 3iaeA1 LEU 182 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.73 3iaeA1 SER 183 H -0.00 0.09 0.04 -0.55 8.46 8.05 3iaeA1 SER 183 HA -0.02 -0.00 0.38 -0.75 4.49 4.10 3iaeA1 SER 183 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 3iaeA1 SER 183 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 3iaeA1 ALA 184 H -0.20 0.09 0.20 -0.55 8.40 7.94 3iaeA1 ALA 184 HA -0.11 0.20 0.56 -0.75 4.34 4.24 3iaeA1 ALA 184 HB3 -0.26 0.02 0.12 -0.04 1.41 1.25 3iaeA1 HIS 185 H -0.26 -0.00 -0.15 -0.55 8.41 7.46 3iaeA1 HIS 185 HA -0.01 0.11 0.75 -0.75 4.63 4.73 3iaeA1 HIS 185 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.26 3iaeA1 HIS 185 HB3 -0.01 0.04 0.02 -0.04 3.20 3.21 3iaeA1 HIS 185 HD2 -0.00 -0.03 0.05 -0.04 6.97 6.94 3iaeA1 HIS 185 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.73 3iaeA1 GLY 186 H 0.04 0.09 0.05 -0.55 8.43 8.06 3iaeA1 GLY 186 HA2 0.02 0.14 0.39 -0.51 4.01 4.04 3iaeA1 GLY 186 HA3 0.01 -0.12 0.31 -0.51 4.01 3.71 3iaeA1 ALA 187 H 0.01 0.09 0.17 -0.55 8.40 8.12 3iaeA1 ALA 187 HA 0.01 0.12 0.49 -0.75 4.34 4.20 3iaeA1 ALA 187 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3iaeA1 ARG 188 H -0.00 0.17 0.16 -0.55 8.46 8.23 3iaeA1 ARG 188 HA -0.01 0.14 0.72 -0.75 4.34 4.43 3iaeA1 ARG 188 HB2 -0.02 0.05 -0.02 -0.04 1.90 1.87 3iaeA1 ARG 188 HB3 -0.01 0.05 -0.15 -0.04 1.80 1.65 3iaeA1 ARG 188 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 3iaeA1 ARG 188 HG3 -0.01 0.06 -0.15 -0.04 1.67 1.53 3iaeA1 ARG 188 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 3iaeA1 ARG 188 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 3iaeA1 PRO 189 HA -0.00 0.05 0.36 -0.51 4.44 4.34 3iaeA1 PRO 189 HB2 -0.01 0.03 -0.15 -0.04 2.28 2.12 3iaeA1 PRO 189 HB3 -0.00 -0.01 -0.04 -0.04 2.02 1.93 3iaeA1 PRO 189 HG2 -0.03 0.07 -0.05 -0.04 2.03 1.98 3iaeA1 PRO 189 HG3 -0.02 0.03 -0.09 -0.04 2.03 1.91 3iaeA1 PRO 189 HD2 -0.03 0.13 0.08 -0.04 3.68 3.83 3iaeA1 PRO 189 HD3 -0.03 0.12 0.07 -0.04 3.65 3.77 3iaeA1 ASP 190 H 0.00 0.09 0.15 -0.55 8.40 8.10 3iaeA1 ASP 190 HA 0.00 0.20 0.57 -0.75 4.63 4.64 3iaeA1 ASP 190 HB2 0.00 0.11 0.18 -0.04 2.71 2.96 3iaeA1 ASP 190 HB3 0.00 -0.13 0.15 -0.04 2.70 2.68 3iaeA1 PRO 191 HA 0.01 0.12 0.37 -0.51 4.44 4.43 3iaeA1 PRO 191 HB2 0.01 -0.00 0.03 -0.04 2.28 2.27 3iaeA1 PRO 191 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 3iaeA1 PRO 191 HG2 0.00 0.05 0.09 -0.04 2.03 2.14 3iaeA1 PRO 191 HG3 0.00 0.12 0.10 -0.04 2.03 2.20 3iaeA1 PRO 191 HD2 0.00 0.05 0.23 -0.04 3.68 3.93 3iaeA1 PRO 191 HD3 0.00 0.24 0.25 -0.04 3.65 4.10 3iaeA1 ALA 192 H 0.01 0.11 -0.26 -0.55 8.40 7.71 3iaeA1 ALA 192 HA 0.01 0.12 0.44 -0.75 4.34 4.16 3iaeA1 ALA 192 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 3iaeA1 ASP 193 H 0.01 0.14 -0.21 -0.55 8.40 7.80 3iaeA1 ASP 193 HA 0.02 0.09 0.48 -0.75 4.63 4.46 3iaeA1 ASP 193 HB2 0.01 0.10 0.07 -0.04 2.71 2.85 3iaeA1 ASP 193 HB3 0.01 0.01 -0.06 -0.04 2.70 2.62 3iaeA1 LEU 194 H 0.01 0.47 -0.23 -0.55 8.37 8.08 3iaeA1 LEU 194 HA 0.02 0.04 0.39 -0.75 4.35 4.04 3iaeA1 LEU 194 HB2 0.00 0.04 -0.10 -0.04 1.64 1.54 3iaeA1 LEU 194 HB3 0.02 0.09 -0.02 -0.04 1.64 1.69 3iaeA1 LEU 194 HG 0.02 -0.01 -0.07 -0.04 1.64 1.53 3iaeA1 LEU 194 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.73 3iaeA1 LEU 194 HD23 0.00 0.04 -0.19 -0.04 0.89 0.70 3iaeA1 ASP 195 H 0.03 0.55 -0.18 -0.55 8.40 8.25 3iaeA1 ASP 195 HA 0.06 0.07 0.48 -0.75 4.63 4.49 3iaeA1 ASP 195 HB2 0.02 0.04 0.18 -0.04 2.71 2.91 3iaeA1 ASP 195 HB3 0.02 -0.02 -0.03 -0.04 2.70 2.63 3iaeA1 GLN 196 H 0.03 0.55 -0.11 -0.55 8.47 8.38 3iaeA1 GLN 196 HA 0.03 0.03 0.43 -0.75 4.36 4.09 3iaeA1 GLN 196 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 3iaeA1 GLN 196 HB3 0.02 0.06 0.17 -0.04 2.02 2.23 3iaeA1 GLN 196 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 3iaeA1 GLN 196 HG3 0.03 0.00 -0.31 -0.04 2.39 2.07 3iaeA1 GLN 196 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 3iaeA1 GLN 196 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 3iaeA1 ALA 197 H 0.05 0.47 -0.33 -0.55 8.40 8.03 3iaeA1 ALA 197 HA 0.07 0.02 0.44 -0.75 4.34 4.11 3iaeA1 ALA 197 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3iaeA1 LEU 198 H 0.12 0.54 -0.14 -0.55 8.37 8.34 3iaeA1 LEU 198 HA 0.37 0.05 0.45 -0.75 4.35 4.46 3iaeA1 LEU 198 HB2 0.18 0.06 0.13 -0.04 1.64 1.97 3iaeA1 LEU 198 HB3 0.43 -0.01 0.01 -0.04 1.64 2.03 3iaeA1 LEU 198 HG 0.18 0.05 0.04 -0.04 1.64 1.87 3iaeA1 LEU 198 HD13 0.22 -0.02 -0.09 -0.04 0.93 1.00 3iaeA1 LEU 198 HD23 0.47 -0.00 -0.02 -0.04 0.89 1.29 3iaeA1 ALA 199 H 0.08 0.50 -0.25 -0.55 8.40 8.18 3iaeA1 ALA 199 HA -0.01 0.07 0.53 -0.75 4.34 4.18 3iaeA1 ALA 199 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 3iaeA1 LEU 200 H 0.07 0.43 -0.20 -0.55 8.37 8.13 3iaeA1 LEU 200 HA 0.04 0.04 0.52 -0.75 4.35 4.20 3iaeA1 LEU 200 HB2 0.07 0.13 0.12 -0.04 1.64 1.92 3iaeA1 LEU 200 HB3 0.05 -0.05 -0.05 -0.04 1.64 1.56 3iaeA1 LEU 200 HG 0.04 0.06 0.04 -0.04 1.64 1.74 3iaeA1 LEU 200 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 3iaeA1 LEU 200 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3iaeA1 LEU 201 H 0.17 0.37 -0.26 -0.55 8.37 8.11 3iaeA1 LEU 201 HA 0.14 -0.01 0.38 -0.75 4.35 4.11 3iaeA1 LEU 201 HB2 0.21 0.05 0.07 -0.04 1.64 1.93 3iaeA1 LEU 201 HB3 0.43 0.10 0.06 -0.04 1.64 2.19 3iaeA1 LEU 201 HG 0.14 0.08 -0.06 -0.04 1.64 1.76 3iaeA1 LEU 201 HD13 0.10 -0.03 -0.09 -0.04 0.93 0.88 3iaeA1 LEU 201 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 3iaeA1 ARG 202 H 0.18 0.20 -0.46 -0.55 8.46 7.82 3iaeA1 ARG 202 HA 0.31 0.13 0.50 -0.75 4.34 4.52 3iaeA1 ARG 202 HB2 -0.24 0.18 0.17 -0.04 1.90 1.96 3iaeA1 ARG 202 HB3 -0.11 -0.00 0.07 -0.04 1.80 1.72 3iaeA1 ARG 202 HG2 -0.20 -0.02 0.04 -0.04 1.67 1.45 3iaeA1 ARG 202 HG3 -0.69 0.01 0.09 -0.04 1.67 1.03 3iaeA1 ARG 202 HD2 -0.49 -0.03 -0.01 -0.04 3.22 2.65 3iaeA1 ARG 202 HD3 -0.29 -0.06 -0.01 -0.04 3.22 2.83 3iaeA1 LYS 203 H 0.04 0.25 -0.19 -0.55 8.42 7.98 3iaeA1 LYS 203 HA 0.00 0.13 0.65 -0.75 4.32 4.35 3iaeA1 LYS 203 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.86 3iaeA1 LYS 203 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 3iaeA1 LYS 203 HG2 0.01 0.11 0.07 -0.04 1.46 1.61 3iaeA1 LYS 203 HG3 0.00 -0.00 -0.28 -0.04 1.46 1.14 3iaeA1 LYS 203 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 3iaeA1 LYS 203 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 3iaeA1 LYS 203 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3iaeA1 LYS 203 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 3iaeA1 ALA 204 H 0.05 0.18 -0.49 -0.55 8.40 7.60 3iaeA1 ALA 204 HA -0.03 -0.05 0.44 -0.75 4.34 3.95 3iaeA1 ALA 204 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 3iaeA1 GLU 205 H -0.11 0.03 0.17 -0.55 8.60 8.15 3iaeA1 GLU 205 HA -0.10 0.18 0.69 -0.75 4.29 4.31 3iaeA1 GLU 205 HB2 -0.16 -0.05 0.14 -0.04 2.09 1.99 3iaeA1 GLU 205 HB3 -0.16 -0.01 0.04 -0.04 1.99 1.82 3iaeA1 GLU 205 HG2 -0.06 0.04 0.01 -0.04 2.34 2.30 3iaeA1 GLU 205 HG3 -0.06 0.05 0.05 -0.04 2.34 2.33 3iaeA1 ARG 206 H -0.31 -0.08 -0.00 -0.55 8.46 7.52 3iaeA1 ARG 206 HA -1.63 0.29 0.82 -0.75 4.34 3.07 3iaeA1 ARG 206 HB2 -0.62 -0.23 0.17 -0.04 1.90 1.18 3iaeA1 ARG 206 HB3 -2.08 0.13 0.08 -0.04 1.80 -0.11 3iaeA1 ARG 206 HG2 -1.40 0.06 -0.06 -0.04 1.67 0.23 3iaeA1 ARG 206 HG3 -0.59 -0.14 -0.45 -0.04 1.67 0.45 3iaeA1 ARG 206 HD2 -0.49 0.07 -0.13 -0.04 3.22 2.63 3iaeA1 ARG 206 HD3 -0.25 -0.01 -0.07 -0.04 3.22 2.85 3iaeA1 PRO 207 HA 0.05 0.17 0.73 -0.51 4.44 4.87 3iaeA1 PRO 207 HB2 0.10 0.01 -0.08 -0.04 2.28 2.27 3iaeA1 PRO 207 HB3 0.06 -0.04 0.03 -0.04 2.02 2.03 3iaeA1 PRO 207 HG2 0.15 0.06 -0.00 -0.04 2.03 2.19 3iaeA1 PRO 207 HG3 0.07 0.24 -0.03 -0.04 2.03 2.27 3iaeA1 PRO 207 HD2 -0.10 0.15 0.01 -0.04 3.68 3.70 3iaeA1 PRO 207 HD3 -0.14 0.10 -0.54 -0.04 3.65 3.02 3iaeA1 VAL 208 H 0.12 0.38 0.31 -0.55 8.24 8.49 3iaeA1 VAL 208 HA 0.26 0.33 0.85 -0.75 4.13 4.81 3iaeA1 VAL 208 HB 0.09 0.01 0.10 -0.04 2.12 2.28 3iaeA1 VAL 208 HG13 0.00 -0.04 -0.24 -0.04 0.97 0.65 3iaeA1 VAL 208 HG23 0.39 0.02 -0.16 -0.04 0.95 1.16 3iaeA1 ILE 209 H 0.15 0.74 0.33 -0.55 8.25 8.92 3iaeA1 ILE 209 HA 0.08 0.14 1.06 -0.75 4.18 4.71 3iaeA1 ILE 209 HB 0.08 0.03 0.15 -0.04 1.89 2.10 3iaeA1 ILE 209 HG12 0.17 -0.05 -0.04 -0.04 1.49 1.52 3iaeA1 ILE 209 HG13 0.10 -0.02 -0.22 -0.04 1.21 1.02 3iaeA1 ILE 209 HG23 0.09 -0.01 -0.09 -0.04 0.93 0.87 3iaeA1 ILE 209 HD13 0.09 0.03 -0.11 -0.04 0.88 0.85 3iaeA1 VAL 210 H 0.02 0.73 0.29 -0.55 8.24 8.73 3iaeA1 VAL 210 HA 0.06 0.32 0.90 -0.75 4.13 4.66 3iaeA1 VAL 210 HB -0.06 -0.08 0.02 -0.04 2.12 1.96 3iaeA1 VAL 210 HG13 -0.06 -0.04 -0.27 -0.04 0.97 0.56 3iaeA1 VAL 210 HG23 -0.06 0.02 -0.30 -0.04 0.95 0.57 3iaeA1 LEU 211 H 0.02 0.70 0.36 -0.55 8.37 8.90 3iaeA1 LEU 211 HA -0.01 0.17 0.94 -0.75 4.35 4.69 3iaeA1 LEU 211 HB2 -0.00 0.00 0.16 -0.04 1.64 1.76 3iaeA1 LEU 211 HB3 -0.01 -0.01 0.12 -0.04 1.64 1.70 3iaeA1 LEU 211 HG 0.02 0.11 -0.05 -0.04 1.64 1.68 3iaeA1 LEU 211 HD13 0.00 0.02 -0.10 -0.04 0.93 0.81 3iaeA1 LEU 211 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.81 3iaeA1 GLY 212 H -0.03 0.63 0.35 -0.55 8.43 8.82 3iaeA1 GLY 212 HA2 -0.05 0.08 0.78 -0.51 4.01 4.31 3iaeA1 GLY 212 HA3 -0.06 0.04 -0.18 -0.51 4.01 3.30 3iaeA1 SER 213 H -0.07 0.21 0.13 -0.55 8.46 8.19 3iaeA1 SER 213 HA -0.04 0.12 0.24 -0.75 4.49 4.05 3iaeA1 SER 213 HB2 -0.06 0.21 0.12 -0.04 3.95 4.18 3iaeA1 SER 213 HB3 -0.09 -0.11 0.17 -0.04 3.93 3.86 3iaeA1 GLU 214 H -0.04 0.08 -0.06 -0.55 8.60 8.04 3iaeA1 GLU 214 HA -0.03 0.20 0.52 -0.75 4.29 4.22 3iaeA1 GLU 214 HB2 -0.03 -0.05 0.17 -0.04 2.09 2.13 3iaeA1 GLU 214 HB3 -0.03 -0.11 0.14 -0.04 1.99 1.96 3iaeA1 GLU 214 HG2 -0.04 0.06 0.17 -0.04 2.34 2.49 3iaeA1 GLU 214 HG3 -0.03 -0.01 0.18 -0.04 2.34 2.44 3iaeA1 ALA 215 H -0.03 0.23 -0.30 -0.55 8.40 7.75 3iaeA1 ALA 215 HA -0.02 -0.03 0.54 -0.75 4.34 4.07 3iaeA1 ALA 215 HB3 -0.02 0.07 0.10 -0.04 1.41 1.53 3iaeA1 SER 216 H -0.02 0.27 -0.21 -0.55 8.46 7.95 3iaeA1 SER 216 HA -0.01 0.09 0.63 -0.75 4.49 4.44 3iaeA1 SER 216 HB2 -0.02 0.03 0.20 -0.04 3.95 4.12 3iaeA1 SER 216 HB3 -0.02 0.09 0.04 -0.04 3.93 4.00 3iaeA1 ARG 217 H -0.02 0.19 0.01 -0.55 8.46 8.09 3iaeA1 ARG 217 HA -0.02 0.15 0.43 -0.75 4.34 4.15 3iaeA1 ARG 217 HB2 -0.02 -0.11 0.17 -0.04 1.90 1.90 3iaeA1 ARG 217 HB3 -0.01 0.09 0.06 -0.04 1.80 1.89 3iaeA1 ARG 217 HG2 -0.03 0.13 0.10 -0.04 1.67 1.83 3iaeA1 ARG 217 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.64 3iaeA1 ARG 217 HD2 -0.01 0.03 0.06 -0.04 3.22 3.27 3iaeA1 ARG 217 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 3iaeA1 THR 218 H -0.02 0.11 -0.17 -0.55 8.28 7.66 3iaeA1 THR 218 HA -0.02 0.25 0.69 -0.75 4.39 4.56 3iaeA1 THR 218 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 3iaeA1 THR 218 HG23 -0.02 -0.03 0.08 -0.04 1.22 1.21 3iaeA1 ALA 219 H -0.02 0.16 -0.25 -0.55 8.40 7.74 3iaeA1 ALA 219 HA -0.01 0.07 0.35 -0.75 4.34 3.99 3iaeA1 ALA 219 HB3 -0.02 0.11 0.00 -0.04 1.41 1.46 3iaeA1 ARG 220 H -0.01 0.06 -0.11 -0.55 8.46 7.85 3iaeA1 ARG 220 HA -0.00 0.17 0.72 -0.75 4.34 4.48 3iaeA1 ARG 220 HB2 -0.01 -0.04 0.20 -0.04 1.90 2.00 3iaeA1 ARG 220 HB3 0.00 -0.09 0.11 -0.04 1.80 1.78 3iaeA1 ARG 220 HG2 -0.01 -0.06 -0.07 -0.04 1.67 1.49 3iaeA1 ARG 220 HG3 0.00 0.10 0.06 -0.04 1.67 1.80 3iaeA1 ARG 220 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 3iaeA1 ARG 220 HD3 0.00 0.14 -0.07 -0.04 3.22 3.26 3iaeA1 LYS 221 H -0.00 0.51 0.09 -0.55 8.42 8.46 3iaeA1 LYS 221 HA -0.00 0.11 0.32 -0.75 4.32 3.99 3iaeA1 LYS 221 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 3iaeA1 LYS 221 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 3iaeA1 LYS 221 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 3iaeA1 LYS 221 HG3 -0.01 0.04 -0.09 -0.04 1.46 1.36 3iaeA1 LYS 221 HD2 -0.01 0.00 0.05 -0.04 1.69 1.70 3iaeA1 LYS 221 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3iaeA1 LYS 221 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3iaeA1 LYS 221 HE3 -0.01 0.05 0.04 -0.04 2.99 3.03 3iaeA1 THR 222 H 0.00 0.16 0.05 -0.55 8.28 7.95 3iaeA1 THR 222 HA 0.00 0.15 0.47 -0.75 4.39 4.26 3iaeA1 THR 222 HB 0.01 0.03 0.04 -0.04 4.32 4.36 3iaeA1 THR 222 HG23 0.00 0.03 0.06 -0.04 1.22 1.26 3iaeA1 ALA 223 H 0.01 0.06 -0.35 -0.55 8.40 7.57 3iaeA1 ALA 223 HA 0.02 0.10 0.51 -0.75 4.34 4.22 3iaeA1 ALA 223 HB3 0.00 0.04 -0.05 -0.04 1.41 1.36 3iaeA1 LEU 224 H 0.02 0.37 -0.20 -0.55 8.37 8.01 3iaeA1 LEU 224 HA 0.08 0.00 0.44 -0.75 4.35 4.13 3iaeA1 LEU 224 HB2 0.02 0.04 0.12 -0.04 1.64 1.77 3iaeA1 LEU 224 HB3 0.01 0.14 0.17 -0.04 1.64 1.91 3iaeA1 LEU 224 HG 0.03 0.01 -0.20 -0.04 1.64 1.44 3iaeA1 LEU 224 HD13 0.08 -0.03 0.00 -0.04 0.93 0.94 3iaeA1 LEU 224 HD23 0.00 0.01 -0.05 -0.04 0.89 0.82 3iaeA1 SER 225 H 0.01 0.54 -0.09 -0.55 8.46 8.37 3iaeA1 SER 225 HA -0.02 0.04 0.40 -0.75 4.49 4.16 3iaeA1 SER 225 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 3iaeA1 SER 225 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.86 3iaeA1 ALA 226 H 0.02 0.34 -0.33 -0.55 8.40 7.89 3iaeA1 ALA 226 HA -0.00 0.03 0.41 -0.75 4.34 4.02 3iaeA1 ALA 226 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 3iaeA1 PHE 227 H 0.14 0.44 -0.20 -0.55 8.34 8.16 3iaeA1 PHE 227 HA -0.12 0.07 0.48 -0.75 4.62 4.30 3iaeA1 PHE 227 HB2 -0.06 -0.04 -0.01 -0.04 3.15 3.00 3iaeA1 PHE 227 HB3 -0.07 0.12 0.14 -0.04 3.06 3.22 3iaeA1 PHE 227 HD2 -0.10 0.07 -0.11 -0.04 7.28 7.10 3iaeA1 PHE 227 HE2 -0.12 -0.00 -0.07 -0.04 7.38 7.14 3iaeA1 PHE 227 HZ -0.10 -0.01 -0.09 -0.04 7.32 7.08 3iaeA1 VAL 228 H -0.04 0.53 -0.10 -0.55 8.24 8.09 3iaeA1 VAL 228 HA -0.42 -0.00 0.51 -0.75 4.13 3.46 3iaeA1 VAL 228 HB -0.07 0.05 0.15 -0.04 2.12 2.21 3iaeA1 VAL 228 HG13 -0.11 0.03 -0.06 -0.04 0.97 0.79 3iaeA1 VAL 228 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 3iaeA1 ALA 229 H -0.10 0.65 -0.05 -0.55 8.40 8.34 3iaeA1 ALA 229 HA -0.09 0.03 0.48 -0.75 4.34 4.01 3iaeA1 ALA 229 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 3iaeA1 ALA 230 H -0.19 0.26 -0.39 -0.55 8.40 7.53 3iaeA1 ALA 230 HA -0.08 0.05 0.56 -0.75 4.34 4.12 3iaeA1 ALA 230 HB3 -0.12 0.00 0.10 -0.04 1.41 1.35 3iaeA1 THR 231 H -0.56 0.25 -0.14 -0.55 8.28 7.28 3iaeA1 THR 231 HA -0.92 0.12 0.73 -0.75 4.39 3.57 3iaeA1 THR 231 HB -0.85 -0.00 -0.03 -0.04 4.32 3.40 3iaeA1 THR 231 HG23 -1.87 -0.02 -0.03 -0.04 1.22 -0.74 3iaeA1 GLY 232 H -0.30 0.49 0.05 -0.55 8.43 8.12 3iaeA1 GLY 232 HA2 -0.11 0.01 0.28 -0.51 4.01 3.68 3iaeA1 GLY 232 HA3 -0.06 0.13 0.45 -0.51 4.01 4.02 3iaeA1 VAL 233 H -0.24 0.02 -0.04 -0.55 8.24 7.42 3iaeA1 VAL 233 HA 0.07 0.25 0.69 -0.75 4.13 4.39 3iaeA1 VAL 233 HB -0.17 -0.11 -0.01 -0.04 2.12 1.78 3iaeA1 VAL 233 HG13 0.10 0.06 -0.31 -0.04 0.97 0.77 3iaeA1 VAL 233 HG23 -0.13 -0.00 -0.20 -0.04 0.95 0.58 3iaeA1 PRO 234 HA -0.09 0.20 0.59 -0.51 4.44 4.63 3iaeA1 PRO 234 HB2 0.07 -0.08 0.03 -0.04 2.28 2.26 3iaeA1 PRO 234 HB3 -0.18 0.04 0.02 -0.04 2.02 1.86 3iaeA1 PRO 234 HG2 -0.43 0.02 0.04 -0.04 2.03 1.62 3iaeA1 PRO 234 HG3 -0.21 0.03 0.06 -0.04 2.03 1.87 3iaeA1 PRO 234 HD2 0.34 0.37 0.30 -0.04 3.68 4.64 3iaeA1 PRO 234 HD3 0.20 0.27 0.31 -0.04 3.65 4.39 3iaeA1 VAL 235 H -0.14 0.73 0.44 -0.55 8.24 8.72 3iaeA1 VAL 235 HA 0.06 0.12 1.16 -0.75 4.13 4.71 3iaeA1 VAL 235 HB -0.07 -0.03 0.15 -0.04 2.12 2.13 3iaeA1 VAL 235 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 3iaeA1 VAL 235 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.86 3iaeA1 PHE 236 H 0.23 0.99 0.46 -0.55 8.34 9.47 3iaeA1 PHE 236 HA -0.06 0.30 0.85 -0.75 4.62 4.96 3iaeA1 PHE 236 HB2 -0.07 0.02 0.01 -0.04 3.15 3.06 3iaeA1 PHE 236 HB3 -0.08 -0.17 -0.08 -0.04 3.06 2.69 3iaeA1 PHE 236 HD2 -0.08 -0.00 -0.46 -0.04 7.28 6.70 3iaeA1 PHE 236 HE2 -0.12 0.03 -0.20 -0.04 7.38 7.05 3iaeA1 PHE 236 HZ -0.14 0.03 -0.07 -0.04 7.32 7.09 3iaeA1 ALA 237 H 0.10 0.49 0.29 -0.55 8.40 8.73 3iaeA1 ALA 237 HA 0.01 0.03 0.70 -0.75 4.34 4.32 3iaeA1 ALA 237 HB3 0.00 -0.00 -0.26 -0.04 1.41 1.11 3iaeA1 ASP 238 H -0.04 0.40 0.22 -0.55 8.40 8.43 3iaeA1 ASP 238 HA -0.16 0.09 0.73 -0.75 4.63 4.53 3iaeA1 ASP 238 HB2 -0.19 -0.10 0.22 -0.04 2.71 2.59 3iaeA1 ASP 238 HB3 -0.13 0.07 0.10 -0.04 2.70 2.70 3iaeA1 TYR 239 H -0.36 0.13 0.16 -0.55 8.29 7.66 3iaeA1 TYR 239 HA 0.31 0.13 0.33 -0.75 4.56 4.57 3iaeA1 TYR 239 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.10 3iaeA1 TYR 239 HB3 0.01 0.02 0.02 -0.04 2.98 2.98 3iaeA1 TYR 239 HD2 0.20 0.11 0.05 -0.04 7.15 7.47 3iaeA1 TYR 239 HE2 0.17 0.02 0.01 -0.04 6.85 7.01 3iaeA1 GLU 240 H 0.07 -0.02 -0.16 -0.55 8.60 7.94 3iaeA1 GLU 240 HA 0.03 0.26 0.45 -0.75 4.29 4.28 3iaeA1 GLU 240 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 3iaeA1 GLU 240 HB3 -0.03 -0.12 -0.01 -0.04 1.99 1.78 3iaeA1 GLU 240 HG2 -0.06 0.06 0.08 -0.04 2.34 2.38 3iaeA1 GLU 240 HG3 -0.03 0.08 0.09 -0.04 2.34 2.44 3iaeA1 GLY 241 H 0.03 0.07 -0.44 -0.55 8.43 7.54 3iaeA1 GLY 241 HA2 0.00 0.15 0.47 -0.51 4.01 4.13 3iaeA1 GLY 241 HA3 0.00 0.01 0.07 -0.51 4.01 3.59 3iaeA1 LEU 242 H 0.11 0.33 -0.42 -0.55 8.37 7.84 3iaeA1 LEU 242 HA 0.01 0.05 0.14 -0.75 4.35 3.79 3iaeA1 LEU 242 HB2 0.10 -0.03 -0.05 -0.04 1.64 1.62 3iaeA1 LEU 242 HB3 0.18 0.08 0.06 -0.04 1.64 1.92 3iaeA1 LEU 242 HG -0.06 0.08 -0.27 -0.04 1.64 1.35 3iaeA1 LEU 242 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 3iaeA1 LEU 242 HD23 -0.39 -0.00 -0.13 -0.04 0.89 0.33 3iaeA1 SER 243 H 0.07 0.16 -0.23 -0.55 8.46 7.91 3iaeA1 SER 243 HA 0.01 0.20 0.26 -0.75 4.49 4.20 3iaeA1 SER 243 HB2 0.02 0.29 -0.19 -0.04 3.95 4.02 3iaeA1 SER 243 HB3 0.06 -0.26 -0.07 -0.04 3.93 3.62 3iaeA1 MET 244 H 0.00 0.24 -0.56 -0.55 8.47 7.61 3iaeA1 MET 244 HA -0.01 0.11 0.49 -0.75 4.52 4.36 3iaeA1 MET 244 HB2 -0.01 0.24 0.01 -0.04 2.15 2.36 3iaeA1 MET 244 HB3 -0.01 -0.07 -0.02 -0.04 2.03 1.90 3iaeA1 MET 244 HG2 -0.01 -0.01 -0.10 -0.04 2.63 2.47 3iaeA1 MET 244 HG3 -0.01 -0.11 -0.30 -0.04 2.56 2.10 3iaeA1 MET 244 HE3 -0.01 -0.07 -0.17 -0.04 2.10 1.81 3iaeA1 LEU 245 H -0.02 0.52 -0.34 -0.55 8.37 7.98 3iaeA1 LEU 245 HA -0.04 0.07 0.59 -0.75 4.35 4.21 3iaeA1 LEU 245 HB2 -0.06 0.18 0.02 -0.04 1.64 1.74 3iaeA1 LEU 245 HB3 -0.08 -0.03 0.08 -0.04 1.64 1.56 3iaeA1 LEU 245 HG -0.04 0.03 -0.07 -0.04 1.64 1.53 3iaeA1 LEU 245 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.72 3iaeA1 LEU 245 HD23 -0.05 -0.01 -0.24 -0.04 0.89 0.55 3iaeA1 SER 246 H -0.03 0.33 -0.44 -0.55 8.46 7.77 3iaeA1 SER 246 HA -0.05 0.07 0.21 -0.75 4.49 3.97 3iaeA1 SER 246 HB2 -0.02 0.13 0.02 -0.04 3.95 4.04 3iaeA1 SER 246 HB3 -0.03 -0.05 -0.08 -0.04 3.93 3.72 3iaeA1 GLY 247 H -0.03 0.13 -0.43 -0.55 8.43 7.55 3iaeA1 GLY 247 HA2 -0.03 0.13 0.66 -0.51 4.01 4.26 3iaeA1 GLY 247 HA3 -0.02 -0.06 0.23 -0.51 4.01 3.65 3iaeA1 LEU 248 H -0.04 0.36 -0.36 -0.55 8.37 7.78 3iaeA1 LEU 248 HA -0.04 0.07 0.60 -0.75 4.35 4.22 3iaeA1 LEU 248 HB2 -0.06 0.16 0.02 -0.04 1.64 1.71 3iaeA1 LEU 248 HB3 -0.06 -0.00 0.02 -0.04 1.64 1.55 3iaeA1 LEU 248 HG -0.04 -0.02 -0.03 -0.04 1.64 1.51 3iaeA1 LEU 248 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.81 3iaeA1 LEU 248 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 3iaeA1 PRO 249 HA -0.05 0.08 0.53 -0.51 4.44 4.49 3iaeA1 PRO 249 HB2 -0.06 -0.07 -0.02 -0.04 2.28 2.09 3iaeA1 PRO 249 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 3iaeA1 PRO 249 HG2 -0.05 0.07 0.05 -0.04 2.03 2.05 3iaeA1 PRO 249 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 3iaeA1 PRO 249 HD2 -0.06 0.08 0.15 -0.04 3.68 3.82 3iaeA1 PRO 249 HD3 -0.04 0.18 0.21 -0.04 3.65 3.96 3iaeA1 ASP 250 H -0.05 0.12 0.15 -0.55 8.40 8.07 3iaeA1 ASP 250 HA -0.08 0.20 0.30 -0.75 4.63 4.30 3iaeA1 ASP 250 HB2 -0.05 -0.08 0.14 -0.04 2.71 2.67 3iaeA1 ASP 250 HB3 -0.07 0.04 0.00 -0.04 2.70 2.63 3iaeA1 ALA 251 H -0.06 0.03 -0.19 -0.55 8.40 7.63 3iaeA1 ALA 251 HA -0.08 0.13 0.39 -0.75 4.34 4.03 3iaeA1 ALA 251 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 3iaeA1 MET 252 H -0.09 0.29 -0.51 -0.55 8.47 7.62 3iaeA1 MET 252 HA -0.11 0.15 0.57 -0.75 4.52 4.38 3iaeA1 MET 252 HB2 -0.09 0.09 -0.05 -0.04 2.15 2.07 3iaeA1 MET 252 HB3 -0.09 0.05 0.02 -0.04 2.03 1.96 3iaeA1 MET 252 HG2 -0.07 -0.17 -0.15 -0.04 2.63 2.20 3iaeA1 MET 252 HG3 -0.08 -0.01 -0.09 -0.04 2.56 2.35 3iaeA1 MET 252 HE3 -0.05 -0.03 -0.09 -0.04 2.10 1.89 3iaeA1 ARG 253 H -0.13 0.31 -0.31 -0.55 8.46 7.78 3iaeA1 ARG 253 HA -0.19 0.05 0.64 -0.75 4.34 4.09 3iaeA1 ARG 253 HB2 -0.13 0.11 0.18 -0.04 1.90 2.01 3iaeA1 ARG 253 HB3 -0.15 -0.03 0.02 -0.04 1.80 1.59 3iaeA1 ARG 253 HG2 -0.10 -0.04 -0.04 -0.04 1.67 1.45 3iaeA1 ARG 253 HG3 -0.10 0.17 -0.18 -0.04 1.67 1.51 3iaeA1 ARG 253 HD2 -0.07 0.16 -0.15 -0.04 3.22 3.11 3iaeA1 ARG 253 HD3 -0.09 -0.09 -0.11 -0.04 3.22 2.89 3iaeA1 GLY 254 H -0.46 0.50 0.32 -0.55 8.43 8.24 3iaeA1 GLY 254 HA2 -0.63 0.08 0.47 -0.51 4.01 3.41 3iaeA1 GLY 254 HA3 -1.89 -0.05 0.10 -0.51 4.01 1.67 3iaeA1 GLY 255 H -0.37 0.16 0.04 -0.55 8.43 7.71 3iaeA1 GLY 255 HA2 -0.15 0.09 0.30 -0.51 4.01 3.74 3iaeA1 GLY 255 HA3 -0.14 0.11 0.64 -0.51 4.01 4.11 3iaeA1 LEU 256 H -0.00 0.09 0.20 -0.55 8.37 8.11 3iaeA1 LEU 256 HA 0.03 0.45 0.75 -0.75 4.35 4.83 3iaeA1 LEU 256 HB2 0.06 0.02 0.17 -0.04 1.64 1.85 3iaeA1 LEU 256 HB3 0.02 -0.18 0.11 -0.04 1.64 1.54 3iaeA1 LEU 256 HG -0.01 0.06 -0.02 -0.04 1.64 1.64 3iaeA1 LEU 256 HD13 0.15 0.03 0.06 -0.04 0.93 1.12 3iaeA1 LEU 256 HD23 0.09 0.03 -0.14 -0.04 0.89 0.83 3iaeA1 VAL 257 H 0.02 0.30 0.11 -0.55 8.24 8.12 3iaeA1 VAL 257 HA 0.08 0.17 0.19 -0.75 4.13 3.81 3iaeA1 VAL 257 HB -0.08 0.08 -0.07 -0.04 2.12 2.01 3iaeA1 VAL 257 HG13 -0.16 0.01 -0.08 -0.04 0.97 0.69 3iaeA1 VAL 257 HG23 -0.03 0.01 -0.31 -0.04 0.95 0.59 3iaeA1 GLN 258 H 0.01 0.01 -0.45 -0.55 8.47 7.49 3iaeA1 GLN 258 HA 0.00 0.08 0.34 -0.75 4.36 4.03 3iaeA1 GLN 258 HB2 0.02 -0.00 0.01 -0.04 2.15 2.13 3iaeA1 GLN 258 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 3iaeA1 GLN 258 HG2 0.07 -0.05 -0.04 -0.04 2.40 2.33 3iaeA1 GLN 258 HG3 0.08 0.08 -0.10 -0.04 2.39 2.40 3iaeA1 GLN 258 HE21 0.13 -0.07 -0.16 -0.04 6.97 6.83 3iaeA1 GLN 258 HE22 0.09 0.05 -0.13 -0.04 7.69 7.65 3iaeA1 ASN 259 H 0.12 0.39 -0.22 -0.55 8.53 8.28 3iaeA1 ASN 259 HA 0.16 0.03 0.62 -0.75 4.76 4.82 3iaeA1 ASN 259 HB2 0.21 0.03 0.19 -0.04 2.88 3.27 3iaeA1 ASN 259 HB3 0.14 -0.07 0.09 -0.04 2.79 2.91 3iaeA1 ASN 259 HD21 0.08 0.02 0.15 -0.04 7.03 7.24 3iaeA1 ASN 259 HD22 0.11 -0.10 0.08 -0.04 7.74 7.79 3iaeA1 LEU 260 H -0.03 0.42 -0.65 -0.55 8.37 7.56 3iaeA1 LEU 260 HA -0.59 0.14 0.68 -0.75 4.35 3.84 3iaeA1 LEU 260 HB2 -0.69 -0.02 0.03 -0.04 1.64 0.91 3iaeA1 LEU 260 HB3 -0.31 0.01 0.04 -0.04 1.64 1.35 3iaeA1 LEU 260 HG -0.51 0.08 0.13 -0.04 1.64 1.30 3iaeA1 LEU 260 HD13 -1.77 -0.00 0.01 -0.04 0.93 -0.87 3iaeA1 LEU 260 HD23 -0.58 -0.04 -0.09 -0.04 0.89 0.14 3iaeA1 TYR 261 H 0.20 0.21 -0.17 -0.55 8.29 7.99 3iaeA1 TYR 261 HA 0.02 0.36 0.46 -0.75 4.56 4.65 3iaeA1 TYR 261 HB2 0.02 0.11 0.14 -0.04 3.06 3.28 3iaeA1 TYR 261 HB3 0.05 -0.06 0.11 -0.04 2.98 3.05 3iaeA1 TYR 261 HD2 0.02 -0.02 -0.14 -0.04 7.15 6.97 3iaeA1 TYR 261 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 3iaeA1 SER 262 H 0.30 0.19 -0.21 -0.55 8.46 8.19 3iaeA1 SER 262 HA 0.04 0.09 0.47 -0.75 4.49 4.34 3iaeA1 SER 262 HB2 0.08 -0.02 0.11 -0.04 3.95 4.08 3iaeA1 SER 262 HB3 0.18 -0.02 0.04 -0.04 3.93 4.09 3iaeA1 PHE 263 H 0.36 0.36 -0.76 -0.55 8.34 7.75 3iaeA1 PHE 263 HA 0.06 0.07 0.30 -0.75 4.62 4.29 3iaeA1 PHE 263 HB2 0.00 0.35 0.02 -0.04 3.15 3.48 3iaeA1 PHE 263 HB3 0.09 0.02 -0.38 -0.04 3.06 2.74 3iaeA1 PHE 263 HD2 0.21 0.10 -0.09 -0.04 7.28 7.47 3iaeA1 PHE 263 HE2 -0.08 0.09 0.00 -0.04 7.38 7.36 3iaeA1 PHE 263 HZ 0.05 0.00 0.05 -0.04 7.32 7.38 3iaeA1 ALA 264 H 0.05 0.34 -0.16 -0.55 8.40 8.09 3iaeA1 ALA 264 HA 0.04 0.02 0.45 -0.75 4.34 4.10 3iaeA1 ALA 264 HB3 -0.05 0.04 0.06 -0.04 1.41 1.43 3iaeA1 LYS 265 H -0.01 0.16 -0.32 -0.55 8.42 7.70 3iaeA1 LYS 265 HA -0.01 0.09 0.47 -0.75 4.32 4.12 3iaeA1 LYS 265 HB2 -0.00 0.12 0.08 -0.04 1.87 2.02 3iaeA1 LYS 265 HB3 -0.00 -0.00 -0.00 -0.04 1.79 1.74 3iaeA1 LYS 265 HG2 -0.02 0.00 0.00 -0.04 1.46 1.40 3iaeA1 LYS 265 HG3 -0.06 -0.00 0.01 -0.04 1.46 1.37 3iaeA1 LYS 265 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 3iaeA1 LYS 265 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3iaeA1 LYS 265 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 3iaeA1 LYS 265 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 3iaeA1 ALA 266 H -0.01 0.29 -0.22 -0.55 8.40 7.91 3iaeA1 ALA 266 HA -0.01 0.11 0.54 -0.75 4.34 4.23 3iaeA1 ALA 266 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 3iaeA1 ASP 267 H 0.01 0.22 -0.92 -0.55 8.40 7.16 3iaeA1 ASP 267 HA 0.02 0.05 0.26 -0.75 4.63 4.21 3iaeA1 ASP 267 HB2 0.01 -0.01 -0.11 -0.04 2.71 2.55 3iaeA1 ASP 267 HB3 0.01 0.08 0.12 -0.04 2.70 2.88 3iaeA1 ALA 268 H 0.07 0.51 -0.24 -0.55 8.40 8.20 3iaeA1 ALA 268 HA 0.14 0.17 0.73 -0.75 4.34 4.62 3iaeA1 ALA 268 HB3 0.21 -0.01 -0.02 -0.04 1.41 1.55 3iaeA1 ALA 269 H 0.11 0.02 -0.29 -0.55 8.40 7.69 3iaeA1 ALA 269 HA 0.21 0.06 0.28 -0.75 4.34 4.14 3iaeA1 ALA 269 HB3 0.04 -0.03 -0.05 -0.04 1.41 1.34 3iaeA1 PRO 270 HA -0.06 0.09 0.38 -0.51 4.44 4.33 3iaeA1 PRO 270 HB2 -0.01 -0.09 -0.09 -0.04 2.28 2.05 3iaeA1 PRO 270 HB3 0.07 0.16 0.06 -0.04 2.02 2.27 3iaeA1 PRO 270 HG2 -0.13 0.01 0.06 -0.04 2.03 1.93 3iaeA1 PRO 270 HG3 0.10 0.07 0.07 -0.04 2.03 2.23 3iaeA1 PRO 270 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 3iaeA1 PRO 270 HD3 0.20 0.15 0.22 -0.04 3.65 4.18 3iaeA1 ASP 271 H -0.20 0.27 0.25 -0.55 8.40 8.17 3iaeA1 ASP 271 HA -0.06 0.14 0.61 -0.75 4.63 4.56 3iaeA1 ASP 271 HB2 -0.18 0.06 0.16 -0.04 2.71 2.71 3iaeA1 ASP 271 HB3 -0.14 -0.16 0.08 -0.04 2.70 2.44 3iaeA1 LEU 272 H -0.04 0.30 -0.01 -0.55 8.37 8.07 3iaeA1 LEU 272 HA 0.01 0.28 0.87 -0.75 4.35 4.76 3iaeA1 LEU 272 HB2 0.01 -0.02 -0.15 -0.04 1.64 1.44 3iaeA1 LEU 272 HB3 0.03 -0.06 -0.00 -0.04 1.64 1.56 3iaeA1 LEU 272 HG 0.04 0.03 -0.08 -0.04 1.64 1.59 3iaeA1 LEU 272 HD13 0.04 0.01 -0.08 -0.04 0.93 0.85 3iaeA1 LEU 272 HD23 0.08 0.02 -0.26 -0.04 0.89 0.68 3iaeA1 VAL 273 H 0.03 0.58 0.22 -0.55 8.24 8.53 3iaeA1 VAL 273 HA 0.04 0.32 0.97 -0.75 4.13 4.71 3iaeA1 VAL 273 HB -0.02 0.09 -0.08 -0.04 2.12 2.07 3iaeA1 VAL 273 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 3iaeA1 VAL 273 HG23 -0.05 -0.03 -0.25 -0.04 0.95 0.59 3iaeA1 LEU 274 H 0.05 0.85 0.36 -0.55 8.37 9.08 3iaeA1 LEU 274 HA 0.03 0.22 1.03 -0.75 4.35 4.87 3iaeA1 LEU 274 HB2 0.08 0.01 0.02 -0.04 1.64 1.71 3iaeA1 LEU 274 HB3 0.09 0.03 0.20 -0.04 1.64 1.92 3iaeA1 LEU 274 HG 0.04 -0.08 -0.17 -0.04 1.64 1.39 3iaeA1 LEU 274 HD13 0.02 0.03 -0.09 -0.04 0.93 0.85 3iaeA1 LEU 274 HD23 0.13 0.01 -0.08 -0.04 0.89 0.91 3iaeA1 MET 275 H -0.01 0.66 0.31 -0.55 8.47 8.89 3iaeA1 MET 275 HA -0.05 0.16 0.88 -0.75 4.52 4.75 3iaeA1 MET 275 HB2 -0.09 -0.04 0.20 -0.04 2.15 2.18 3iaeA1 MET 275 HB3 -0.14 0.04 0.03 -0.04 2.03 1.92 3iaeA1 MET 275 HG2 -0.17 -0.03 -0.12 -0.04 2.63 2.27 3iaeA1 MET 275 HG3 -0.09 0.03 -0.21 -0.04 2.56 2.25 3iaeA1 MET 275 HE3 -0.76 -0.03 -0.28 -0.04 2.10 0.99 3iaeA1 LEU 276 H -0.03 0.87 0.39 -0.55 8.37 9.05 3iaeA1 LEU 276 HA -0.03 0.21 1.05 -0.75 4.35 4.82 3iaeA1 LEU 276 HB2 -0.01 0.01 0.24 -0.04 1.64 1.83 3iaeA1 LEU 276 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.62 3iaeA1 LEU 276 HG -0.00 0.07 -0.30 -0.04 1.64 1.37 3iaeA1 LEU 276 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.83 3iaeA1 LEU 276 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.70 3iaeA1 GLY 277 H -0.04 0.73 0.21 -0.55 8.43 8.79 3iaeA1 GLY 277 HA2 -0.04 0.08 0.46 -0.51 4.01 4.00 3iaeA1 GLY 277 HA3 -0.04 -0.09 0.65 -0.51 4.01 4.02 3iaeA1 ALA 278 H -0.07 0.17 -0.62 -0.55 8.40 7.33 3iaeA1 ALA 278 HA -0.08 -0.07 0.56 -0.75 4.34 4.00 3iaeA1 ALA 278 HB3 -0.11 0.04 -0.26 -0.04 1.41 1.04 3iaeA1 ARG 279 H -0.05 0.04 0.16 -0.55 8.46 8.06 3iaeA1 ARG 279 HA -0.08 0.20 0.68 -0.75 4.34 4.39 3iaeA1 ARG 279 HB2 0.12 -0.10 0.02 -0.04 1.90 1.90 3iaeA1 ARG 279 HB3 0.09 0.10 0.01 -0.04 1.80 1.96 3iaeA1 ARG 279 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 3iaeA1 ARG 279 HG3 -0.01 0.06 -0.06 -0.04 1.67 1.62 3iaeA1 ARG 279 HD2 0.10 0.02 0.01 -0.04 3.22 3.31 3iaeA1 ARG 279 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 3iaeA1 PHE 280 H 0.12 0.20 0.13 -0.55 8.34 8.24 3iaeA1 PHE 280 HA -0.00 0.13 0.66 -0.75 4.62 4.65 3iaeA1 PHE 280 HB2 0.01 -0.05 0.17 -0.04 3.15 3.24 3iaeA1 PHE 280 HB3 0.02 0.05 -0.11 -0.04 3.06 2.98 3iaeA1 PHE 280 HD2 0.01 0.15 0.07 -0.04 7.28 7.47 3iaeA1 PHE 280 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.34 3iaeA1 PHE 280 HZ 0.01 0.08 -0.12 -0.04 7.32 7.25 3iaeA1 GLY 281 H 0.03 0.22 0.11 -0.55 8.43 8.25 3iaeA1 GLY 281 HA2 0.04 0.15 0.33 -0.51 4.01 4.03 3iaeA1 GLY 281 HA3 -0.09 0.08 0.34 -0.51 4.01 3.82 3iaeA1 LEU 282 H -0.19 0.23 0.12 -0.55 8.37 7.98 3iaeA1 LEU 282 HA -0.50 0.12 0.31 -0.75 4.35 3.53 3iaeA1 LEU 282 HB2 0.07 0.07 0.13 -0.04 1.64 1.86 3iaeA1 LEU 282 HB3 0.28 -0.07 0.10 -0.04 1.64 1.91 3iaeA1 LEU 282 HG 0.12 -0.00 -0.22 -0.04 1.64 1.50 3iaeA1 LEU 282 HD13 0.13 0.02 0.01 -0.04 0.93 1.05 3iaeA1 LEU 282 HD23 0.20 0.01 -0.08 -0.04 0.89 0.99 3iaeA1 ASN 283 H 0.13 0.07 -0.14 -0.55 8.53 8.04 3iaeA1 ASN 283 HA -0.08 0.15 0.42 -0.75 4.76 4.50 3iaeA1 ASN 283 HB2 -0.04 0.03 0.06 -0.04 2.88 2.89 3iaeA1 ASN 283 HB3 -0.18 -0.03 0.09 -0.04 2.79 2.62 3iaeA1 ASN 283 HD21 -0.11 0.04 0.03 -0.04 7.03 6.96 3iaeA1 ASN 283 HD22 -0.11 0.02 0.05 -0.04 7.74 7.67 3iaeA1 THR 284 H -0.08 0.07 -0.26 -0.55 8.28 7.46 3iaeA1 THR 284 HA -0.09 0.23 0.73 -0.75 4.39 4.50 3iaeA1 THR 284 HB -0.13 0.05 0.09 -0.04 4.32 4.29 3iaeA1 THR 284 HG23 -0.14 -0.03 -0.18 -0.04 1.22 0.83 3iaeA1 GLY 285 H -0.15 0.25 -0.41 -0.55 8.43 7.58 3iaeA1 GLY 285 HA2 -0.07 0.08 0.24 -0.51 4.01 3.76 3iaeA1 GLY 285 HA3 0.01 -0.03 0.34 -0.51 4.01 3.83 3iaeA1 HIS 286 H -0.29 0.71 -0.03 -0.55 8.41 8.25 3iaeA1 HIS 286 HA 0.09 -0.08 0.15 -0.75 4.63 4.04 3iaeA1 HIS 286 HB2 0.04 0.09 -0.00 -0.04 3.26 3.35 3iaeA1 HIS 286 HB3 0.03 0.04 0.06 -0.04 3.20 3.29 3iaeA1 HIS 286 HD2 -0.04 -0.01 -0.13 -0.04 6.97 6.75 3iaeA1 HIS 286 HE1 0.03 0.08 -0.06 -0.04 7.75 7.75 3iaeA1 GLY 287 H 0.19 0.13 0.09 -0.55 8.43 8.29 3iaeA1 GLY 287 HA2 0.09 0.18 0.74 -0.51 4.01 4.52 3iaeA1 GLY 287 HA3 0.06 0.20 0.38 -0.51 4.01 4.14 3iaeA1 SER 288 H 0.13 0.43 -0.05 -0.55 8.46 8.42 3iaeA1 SER 288 HA 0.15 0.15 0.61 -0.75 4.49 4.65 3iaeA1 SER 288 HB2 0.10 0.02 0.08 -0.04 3.95 4.10 3iaeA1 SER 288 HB3 0.12 -0.03 0.08 -0.04 3.93 4.06 3iaeA1 GLY 289 H -0.06 0.12 -0.10 -0.55 8.43 7.84 3iaeA1 GLY 289 HA2 -0.43 0.48 0.18 -0.51 4.01 3.73 3iaeA1 GLY 289 HA3 -0.70 0.08 0.51 -0.51 4.01 3.39 3iaeA1 GLN 290 H -0.01 0.00 -0.26 -0.55 8.47 7.65 3iaeA1 GLN 290 HA -0.09 0.14 0.31 -0.75 4.36 3.96 3iaeA1 GLN 290 HB2 0.13 -0.07 0.01 -0.04 2.15 2.18 3iaeA1 GLN 290 HB3 0.11 0.02 -0.00 -0.04 2.02 2.11 3iaeA1 GLN 290 HG2 -0.00 0.05 -0.06 -0.04 2.40 2.35 3iaeA1 GLN 290 HG3 0.06 -0.01 -0.16 -0.04 2.39 2.24 3iaeA1 GLN 290 HE21 0.14 0.00 -0.01 -0.04 6.97 7.06 3iaeA1 GLN 290 HE22 0.09 0.03 -0.03 -0.04 7.69 7.74 3iaeA1 LEU 291 H -0.01 -0.05 -0.20 -0.55 8.37 7.56 3iaeA1 LEU 291 HA -0.06 0.25 0.64 -0.75 4.35 4.43 3iaeA1 LEU 291 HB2 -0.05 0.07 -0.10 -0.04 1.64 1.52 3iaeA1 LEU 291 HB3 -0.11 0.05 -0.13 -0.04 1.64 1.41 3iaeA1 LEU 291 HG 0.06 -0.11 -0.25 -0.04 1.64 1.29 3iaeA1 LEU 291 HD13 -0.04 -0.07 -0.30 -0.04 0.93 0.47 3iaeA1 LEU 291 HD23 0.08 0.07 -0.14 -0.04 0.89 0.86 3iaeA1 ILE 292 H -0.04 0.07 -0.07 -0.55 8.25 7.66 3iaeA1 ILE 292 HA -0.08 0.22 0.68 -0.75 4.18 4.25 3iaeA1 ILE 292 HB 0.12 -0.05 0.07 -0.04 1.89 1.99 3iaeA1 ILE 292 HG12 -0.07 0.00 -0.03 -0.04 1.49 1.35 3iaeA1 ILE 292 HG13 -0.15 -0.06 -0.08 -0.04 1.21 0.89 3iaeA1 ILE 292 HG23 0.08 0.03 -0.18 -0.04 0.93 0.82 3iaeA1 ILE 292 HD13 -0.14 0.02 -0.20 -0.04 0.88 0.51 3iaeA1 PRO 293 HA -0.15 0.20 0.28 -0.51 4.44 4.26 3iaeA1 PRO 293 HB2 -0.01 -0.10 -0.09 -0.04 2.28 2.04 3iaeA1 PRO 293 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.97 3iaeA1 PRO 293 HG2 -0.02 0.17 -0.07 -0.04 2.03 2.08 3iaeA1 PRO 293 HG3 -0.04 0.08 -0.05 -0.04 2.03 1.98 3iaeA1 PRO 293 HD2 -0.03 0.05 0.02 -0.04 3.68 3.68 3iaeA1 PRO 293 HD3 -0.08 0.37 0.24 -0.04 3.65 4.14 3iaeA1 HIS 294 H -0.11 0.14 0.18 -0.55 8.41 8.07 3iaeA1 HIS 294 HA 0.01 0.16 0.55 -0.75 4.63 4.60 3iaeA1 HIS 294 HB2 -0.00 -0.04 0.10 -0.04 3.26 3.28 3iaeA1 HIS 294 HB3 -0.01 0.00 0.04 -0.04 3.20 3.20 3iaeA1 HIS 294 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 3iaeA1 HIS 294 HE1 -0.02 0.15 -0.17 -0.04 7.75 7.68 3iaeA1 SER 295 H 0.06 0.01 -0.08 -0.55 8.46 7.90 3iaeA1 SER 295 HA 0.04 0.08 0.44 -0.75 4.49 4.29 3iaeA1 SER 295 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 3iaeA1 SER 295 HB3 0.03 -0.06 0.05 -0.04 3.93 3.91 3iaeA1 ALA 296 H 0.02 0.01 -0.63 -0.55 8.40 7.25 3iaeA1 ALA 296 HA 0.00 0.18 0.48 -0.75 4.34 4.25 3iaeA1 ALA 296 HB3 0.00 0.07 -0.23 -0.04 1.41 1.21 3iaeA1 GLN 297 H 0.01 0.46 0.28 -0.55 8.47 8.68 3iaeA1 GLN 297 HA 0.03 0.09 0.75 -0.75 4.36 4.48 3iaeA1 GLN 297 HB2 0.02 0.03 0.20 -0.04 2.15 2.35 3iaeA1 GLN 297 HB3 0.03 -0.08 -0.02 -0.04 2.02 1.91 3iaeA1 GLN 297 HG2 0.02 -0.00 0.01 -0.04 2.40 2.38 3iaeA1 GLN 297 HG3 0.01 0.10 0.03 -0.04 2.39 2.50 3iaeA1 GLN 297 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3iaeA1 GLN 297 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 3iaeA1 VAL 298 H 0.06 0.09 0.22 -0.55 8.24 8.05 3iaeA1 VAL 298 HA 0.05 0.31 0.96 -0.75 4.13 4.70 3iaeA1 VAL 298 HB 0.13 -0.14 0.19 -0.04 2.12 2.27 3iaeA1 VAL 298 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.88 3iaeA1 VAL 298 HG23 0.13 0.07 -0.16 -0.04 0.95 0.95 3iaeA1 ILE 299 H 0.04 0.60 0.33 -0.55 8.25 8.68 3iaeA1 ILE 299 HA 0.04 0.19 1.03 -0.75 4.18 4.69 3iaeA1 ILE 299 HB 0.04 -0.03 0.19 -0.04 1.89 2.05 3iaeA1 ILE 299 HG12 0.04 -0.01 -0.08 -0.04 1.49 1.41 3iaeA1 ILE 299 HG13 0.05 -0.04 -0.21 -0.04 1.21 0.97 3iaeA1 ILE 299 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.77 3iaeA1 ILE 299 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.86 3iaeA1 GLN 300 H 0.04 0.68 0.31 -0.55 8.47 8.96 3iaeA1 GLN 300 HA -0.00 0.26 1.14 -0.75 4.36 5.01 3iaeA1 GLN 300 HB2 0.08 -0.01 -0.04 -0.04 2.15 2.15 3iaeA1 GLN 300 HB3 0.08 -0.05 0.14 -0.04 2.02 2.15 3iaeA1 GLN 300 HG2 0.01 -0.02 -0.30 -0.04 2.40 2.05 3iaeA1 GLN 300 HG3 -0.05 0.06 0.00 -0.04 2.39 2.36 3iaeA1 GLN 300 HE21 0.14 0.08 0.02 -0.04 6.97 7.17 3iaeA1 GLN 300 HE22 -0.03 0.08 -0.13 -0.04 7.69 7.57 3iaeA1 VAL 301 H -0.01 0.80 0.38 -0.55 8.24 8.85 3iaeA1 VAL 301 HA 0.00 0.36 1.04 -0.75 4.13 4.78 3iaeA1 VAL 301 HB -0.02 -0.05 0.18 -0.04 2.12 2.18 3iaeA1 VAL 301 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 3iaeA1 VAL 301 HG23 -0.01 0.00 -0.19 -0.04 0.95 0.71 3iaeA1 ASP 302 H 0.00 0.63 0.26 -0.55 8.40 8.74 3iaeA1 ASP 302 HA -0.01 0.05 0.70 -0.75 4.63 4.61 3iaeA1 ASP 302 HB2 -0.00 0.03 -0.34 -0.04 2.71 2.36 3iaeA1 ASP 302 HB3 0.01 0.11 -0.06 -0.04 2.70 2.72 3iaeA1 PRO 303 HA -0.00 0.04 0.38 -0.51 4.44 4.35 3iaeA1 PRO 303 HB2 -0.00 0.22 -0.41 -0.04 2.28 2.04 3iaeA1 PRO 303 HB3 -0.01 -0.03 -0.06 -0.04 2.02 1.88 3iaeA1 PRO 303 HG2 -0.02 0.08 0.07 -0.04 2.03 2.12 3iaeA1 PRO 303 HG3 -0.02 -0.04 0.12 -0.04 2.03 2.05 3iaeA1 PRO 303 HD2 -0.02 0.07 0.30 -0.04 3.68 3.98 3iaeA1 PRO 303 HD3 -0.02 0.08 0.23 -0.04 3.65 3.90 3iaeA1 ASP 304 H -0.00 0.05 -0.39 -0.55 8.40 7.51 3iaeA1 ASP 304 HA 0.01 0.21 0.91 -0.75 4.63 5.00 3iaeA1 ASP 304 HB2 -0.01 0.13 0.02 -0.04 2.71 2.80 3iaeA1 ASP 304 HB3 -0.00 -0.07 0.10 -0.04 2.70 2.68 3iaeA1 ALA 305 H 0.02 0.25 0.11 -0.55 8.40 8.23 3iaeA1 ALA 305 HA 0.02 0.11 0.36 -0.75 4.34 4.08 3iaeA1 ALA 305 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 3iaeA1 CYS 306 H 0.03 0.07 -0.16 -0.55 8.50 7.88 3iaeA1 CYS 306 HA 0.03 0.12 0.37 -0.75 4.58 4.34 3iaeA1 CYS 306 HB2 0.03 -0.05 -0.00 -0.04 2.97 2.91 3iaeA1 CYS 306 HB3 0.03 0.05 -0.06 -0.04 2.97 2.95 3iaeA1 GLU 307 H 0.03 0.19 -0.46 -0.55 8.60 7.82 3iaeA1 GLU 307 HA 0.08 0.06 0.38 -0.75 4.29 4.05 3iaeA1 GLU 307 HB2 0.04 0.15 -0.01 -0.04 2.09 2.23 3iaeA1 GLU 307 HB3 0.06 -0.11 0.06 -0.04 1.99 1.97 3iaeA1 GLU 307 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.23 3iaeA1 GLU 307 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 3iaeA1 LEU 308 H 0.05 0.33 -0.47 -0.55 8.37 7.73 3iaeA1 LEU 308 HA 0.11 -0.06 0.33 -0.75 4.35 3.98 3iaeA1 LEU 308 HB2 0.04 0.25 0.16 -0.04 1.64 2.06 3iaeA1 LEU 308 HB3 0.05 -0.00 0.07 -0.04 1.64 1.71 3iaeA1 LEU 308 HG 0.04 -0.06 -0.02 -0.04 1.64 1.57 3iaeA1 LEU 308 HD13 0.04 0.03 -0.18 -0.04 0.93 0.77 3iaeA1 LEU 308 HD23 0.02 -0.02 -0.30 -0.04 0.89 0.55 3iaeA1 GLY 309 H 0.29 0.16 0.36 -0.55 8.43 8.68 3iaeA1 GLY 309 HA2 -0.05 -0.01 0.36 -0.51 4.01 3.79 3iaeA1 GLY 309 HA3 0.00 0.08 0.48 -0.51 4.01 4.06 3iaeA1 ARG 310 H 0.10 0.21 -0.02 -0.55 8.46 8.20 3iaeA1 ARG 310 HA -0.02 0.17 0.23 -0.75 4.34 3.96 3iaeA1 ARG 310 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 3iaeA1 ARG 310 HB3 0.06 0.25 0.08 -0.04 1.80 2.15 3iaeA1 ARG 310 HG2 0.17 -0.04 0.13 -0.04 1.67 1.89 3iaeA1 ARG 310 HG3 0.07 -0.05 -0.09 -0.04 1.67 1.56 3iaeA1 ARG 310 HD2 0.07 0.07 0.01 -0.04 3.22 3.33 3iaeA1 ARG 310 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.13 3iaeA1 LEU 311 H -0.39 -0.01 -0.16 -0.55 8.37 7.27 3iaeA1 LEU 311 HA -0.09 0.24 0.87 -0.75 4.35 4.61 3iaeA1 LEU 311 HB2 -0.13 0.01 -0.20 -0.04 1.64 1.28 3iaeA1 LEU 311 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 3iaeA1 LEU 311 HG 0.05 -0.02 -0.26 -0.04 1.64 1.38 3iaeA1 LEU 311 HD13 0.14 -0.05 -0.27 -0.04 0.93 0.71 3iaeA1 LEU 311 HD23 -0.00 0.08 -0.12 -0.04 0.89 0.80 3iaeA1 GLN 312 H -0.47 0.21 -0.24 -0.55 8.47 7.42 3iaeA1 GLN 312 HA -0.14 0.12 0.71 -0.75 4.36 4.29 3iaeA1 GLN 312 HB2 -0.49 -0.07 -0.38 -0.04 2.15 1.17 3iaeA1 GLN 312 HB3 -0.74 -0.04 -0.15 -0.04 2.02 1.04 3iaeA1 GLN 312 HG2 0.03 0.21 -0.02 -0.04 2.40 2.58 3iaeA1 GLN 312 HG3 0.17 -0.01 0.08 -0.04 2.39 2.58 3iaeA1 GLN 312 HE21 0.02 0.19 -0.47 -0.04 6.97 6.67 3iaeA1 GLN 312 HE22 0.10 0.13 -0.12 -0.04 7.69 7.76 3iaeA1 GLY 313 H -0.06 0.13 0.13 -0.55 8.43 8.08 3iaeA1 GLY 313 HA2 -0.04 0.05 0.59 -0.51 4.01 4.10 3iaeA1 GLY 313 HA3 -0.02 0.03 0.34 -0.51 4.01 3.85 3iaeA1 ILE 314 H 0.00 0.17 0.23 -0.55 8.25 8.10 3iaeA1 ILE 314 HA 0.07 0.19 0.97 -0.75 4.18 4.65 3iaeA1 ILE 314 HB 0.09 0.09 0.09 -0.04 1.89 2.11 3iaeA1 ILE 314 HG12 0.04 0.08 -0.02 -0.04 1.49 1.55 3iaeA1 ILE 314 HG13 0.04 -0.01 -0.20 -0.04 1.21 1.00 3iaeA1 ILE 314 HG23 0.19 0.02 -0.14 -0.04 0.93 0.96 3iaeA1 ILE 314 HD13 0.08 -0.00 -0.29 -0.04 0.88 0.62 3iaeA1 ALA 315 H 0.05 0.36 0.34 -0.55 8.40 8.61 3iaeA1 ALA 315 HA 0.02 0.15 0.70 -0.75 4.34 4.45 3iaeA1 ALA 315 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3iaeA1 LEU 316 H 0.04 0.45 0.24 -0.55 8.37 8.56 3iaeA1 LEU 316 HA 0.03 0.11 0.66 -0.75 4.35 4.39 3iaeA1 LEU 316 HB2 0.03 0.11 -0.19 -0.04 1.64 1.55 3iaeA1 LEU 316 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 3iaeA1 LEU 316 HG 0.02 -0.05 -0.27 -0.04 1.64 1.30 3iaeA1 LEU 316 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 3iaeA1 LEU 316 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 3iaeA1 GLY 317 H 0.03 0.23 0.08 -0.55 8.43 8.21 3iaeA1 GLY 317 HA2 0.04 0.25 1.02 -0.51 4.01 4.81 3iaeA1 GLY 317 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 3iaeA1 ILE 318 H 0.02 0.74 0.28 -0.55 8.25 8.73 3iaeA1 ILE 318 HA 0.01 0.13 0.93 -0.75 4.18 4.50 3iaeA1 ILE 318 HB 0.00 0.01 0.04 -0.04 1.89 1.90 3iaeA1 ILE 318 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.31 3iaeA1 ILE 318 HG13 0.02 -0.06 -0.37 -0.04 1.21 0.75 3iaeA1 ILE 318 HG23 -0.00 -0.02 -0.28 -0.04 0.93 0.59 3iaeA1 ILE 318 HD13 0.01 0.02 -0.20 -0.04 0.88 0.67 3iaeA1 VAL 319 H 0.01 0.17 0.09 -0.55 8.24 7.96 3iaeA1 VAL 319 HA 0.01 0.40 0.88 -0.75 4.13 4.66 3iaeA1 VAL 319 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 3iaeA1 VAL 319 HG13 0.01 -0.01 0.11 -0.04 0.97 1.04 3iaeA1 VAL 319 HG23 0.01 -0.00 -0.12 -0.04 0.95 0.79 3iaeA1 ALA 320 H -0.00 0.34 -0.14 -0.55 8.40 8.05 3iaeA1 ALA 320 HA -0.00 0.09 0.29 -0.75 4.34 3.96 3iaeA1 ALA 320 HB3 -0.01 0.06 -0.30 -0.04 1.41 1.12 3iaeA1 ASP 321 H -0.01 0.48 0.13 -0.55 8.40 8.45 3iaeA1 ASP 321 HA -0.01 0.09 0.71 -0.75 4.63 4.66 3iaeA1 ASP 321 HB2 -0.00 0.04 0.19 -0.04 2.71 2.89 3iaeA1 ASP 321 HB3 -0.00 0.11 0.05 -0.04 2.70 2.82 3iaeA1 VAL 322 H -0.02 0.19 0.16 -0.55 8.24 8.01 3iaeA1 VAL 322 HA -0.03 0.12 0.33 -0.75 4.13 3.80 3iaeA1 VAL 322 HB -0.02 0.05 -0.09 -0.04 2.12 2.02 3iaeA1 VAL 322 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 3iaeA1 VAL 322 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 3iaeA1 GLY 323 H -0.02 0.15 -0.02 -0.55 8.43 8.00 3iaeA1 GLY 323 HA2 -0.02 0.09 0.45 -0.51 4.01 4.02 3iaeA1 GLY 323 HA3 -0.01 0.16 0.30 -0.51 4.01 3.94 3iaeA1 GLY 324 H -0.01 0.02 -0.40 -0.55 8.43 7.49 3iaeA1 GLY 324 HA2 0.01 0.09 0.39 -0.51 4.01 3.98 3iaeA1 GLY 324 HA3 -0.00 0.21 -0.04 -0.51 4.01 3.67 3iaeA1 THR 325 H -0.03 0.38 -0.28 -0.55 8.28 7.80 3iaeA1 THR 325 HA -0.06 0.03 0.48 -0.75 4.39 4.09 3iaeA1 THR 325 HB -0.06 0.06 0.11 -0.04 4.32 4.40 3iaeA1 THR 325 HG23 -0.09 -0.01 -0.14 -0.04 1.22 0.95 3iaeA1 ILE 326 H -0.07 0.64 -0.02 -0.55 8.25 8.25 3iaeA1 ILE 326 HA -0.23 0.04 0.40 -0.75 4.18 3.63 3iaeA1 ILE 326 HB -0.05 0.05 0.13 -0.04 1.89 1.98 3iaeA1 ILE 326 HG12 -0.07 0.01 0.02 -0.04 1.49 1.41 3iaeA1 ILE 326 HG13 -0.07 0.05 0.08 -0.04 1.21 1.22 3iaeA1 ILE 326 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 3iaeA1 ILE 326 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 3iaeA1 GLU 327 H -0.05 0.45 -0.30 -0.55 8.60 8.16 3iaeA1 GLU 327 HA -0.02 -0.01 0.43 -0.75 4.29 3.94 3iaeA1 GLU 327 HB2 -0.00 0.22 0.19 -0.04 2.09 2.45 3iaeA1 GLU 327 HB3 -0.02 0.12 0.05 -0.04 1.99 2.11 3iaeA1 GLU 327 HG2 0.00 -0.00 -0.02 -0.04 2.34 2.28 3iaeA1 GLU 327 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.30 3iaeA1 ALA 328 H -0.06 0.43 -0.27 -0.55 8.40 7.95 3iaeA1 ALA 328 HA -0.03 0.01 0.46 -0.75 4.34 4.02 3iaeA1 ALA 328 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3iaeA1 LEU 329 H -0.18 0.73 -0.05 -0.55 8.37 8.32 3iaeA1 LEU 329 HA -0.14 0.00 0.43 -0.75 4.35 3.88 3iaeA1 LEU 329 HB2 -0.70 0.08 0.13 -0.04 1.64 1.11 3iaeA1 LEU 329 HB3 -1.56 0.01 -0.03 -0.04 1.64 0.02 3iaeA1 LEU 329 HG -0.26 0.02 -0.02 -0.04 1.64 1.34 3iaeA1 LEU 329 HD13 -0.48 -0.02 -0.16 -0.04 0.93 0.22 3iaeA1 LEU 329 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 3iaeA1 ALA 330 H -0.11 0.52 -0.22 -0.55 8.40 8.04 3iaeA1 ALA 330 HA 0.15 0.05 0.42 -0.75 4.34 4.21 3iaeA1 ALA 330 HB3 0.03 0.06 0.11 -0.04 1.41 1.57 3iaeA1 GLN 331 H -0.00 0.47 -0.15 -0.55 8.47 8.24 3iaeA1 GLN 331 HA 0.03 0.03 0.38 -0.75 4.36 4.04 3iaeA1 GLN 331 HB2 -0.00 0.10 0.14 -0.04 2.15 2.35 3iaeA1 GLN 331 HB3 0.00 0.06 0.16 -0.04 2.02 2.20 3iaeA1 GLN 331 HG2 0.01 -0.01 -0.14 -0.04 2.40 2.22 3iaeA1 GLN 331 HG3 0.01 -0.02 0.03 -0.04 2.39 2.36 3iaeA1 GLN 331 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3iaeA1 GLN 331 HE22 0.00 -0.00 -0.06 -0.04 7.69 7.59 3iaeA1 ALA 332 H 0.04 0.53 -0.16 -0.55 8.40 8.26 3iaeA1 ALA 332 HA 0.07 0.03 0.44 -0.75 4.34 4.12 3iaeA1 ALA 332 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 3iaeA1 THR 333 H 0.15 0.40 -0.31 -0.55 8.28 7.97 3iaeA1 THR 333 HA 0.34 0.02 0.56 -0.75 4.39 4.56 3iaeA1 THR 333 HB 0.31 0.05 0.11 -0.04 4.32 4.74 3iaeA1 THR 333 HG23 0.17 0.02 0.01 -0.04 1.22 1.37 3iaeA1 ALA 334 H 0.10 0.30 -0.46 -0.55 8.40 7.79 3iaeA1 ALA 334 HA 0.07 0.09 0.52 -0.75 4.34 4.27 3iaeA1 ALA 334 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 3iaeA1 GLN 335 H 0.10 0.21 -0.30 -0.55 8.47 7.93 3iaeA1 GLN 335 HA 0.06 0.18 0.77 -0.75 4.36 4.61 3iaeA1 GLN 335 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 3iaeA1 GLN 335 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.96 3iaeA1 GLN 335 HG2 0.07 0.12 0.05 -0.04 2.40 2.60 3iaeA1 GLN 335 HG3 0.05 0.01 -0.11 -0.04 2.39 2.30 3iaeA1 GLN 335 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.86 3iaeA1 GLN 335 HE22 0.04 0.02 -0.00 -0.04 7.69 7.70 3iaeA1 ASP 336 H 0.16 0.09 -0.30 -0.55 8.40 7.80 3iaeA1 ASP 336 HA 0.05 0.06 0.40 -0.75 4.63 4.38 3iaeA1 ASP 336 HB2 0.28 0.08 0.17 -0.04 2.71 3.20 3iaeA1 ASP 336 HB3 0.45 -0.04 0.12 -0.04 2.70 3.19 3iaeA1 ALA 337 H 0.27 0.22 0.01 -0.55 8.40 8.36 3iaeA1 ALA 337 HA 0.21 0.06 0.33 -0.75 4.34 4.19 3iaeA1 ALA 337 HB3 0.07 0.04 -0.07 -0.04 1.41 1.40 3iaeA1 ALA 338 H -0.00 0.06 -0.20 -0.55 8.40 7.71 3iaeA1 ALA 338 HA -0.01 0.11 0.53 -0.75 4.34 4.23 3iaeA1 ALA 338 HB3 -0.13 0.01 0.02 -0.04 1.41 1.26 3iaeA1 TRP 339 H 0.27 0.14 0.05 -0.55 7.97 7.89 3iaeA1 TRP 339 HA 0.00 0.14 0.73 -0.75 4.62 4.74 3iaeA1 TRP 339 HB2 -0.01 0.13 0.20 -0.04 3.23 3.51 3iaeA1 TRP 339 HB3 -0.01 0.22 0.13 -0.04 3.23 3.53 3iaeA1 TRP 339 HD1 0.00 -0.11 0.06 -0.04 7.22 7.14 3iaeA1 TRP 339 HE1 0.04 -0.09 0.01 -0.04 10.20 10.12 3iaeA1 TRP 339 HE3 -0.00 0.17 0.04 -0.04 7.59 7.75 3iaeA1 TRP 339 HZ2 0.09 -0.08 -0.04 -0.04 7.44 7.37 3iaeA1 TRP 339 HZ3 0.03 -0.02 -0.36 -0.04 7.13 6.73 3iaeA1 TRP 339 HH2 0.09 -0.06 0.04 -0.04 7.19 7.21 3iaeA1 PRO 340 HA 0.08 -0.06 0.49 -0.51 4.44 4.43 3iaeA1 PRO 340 HB2 0.12 0.09 -0.01 -0.04 2.28 2.44 3iaeA1 PRO 340 HB3 0.07 -0.11 0.14 -0.04 2.02 2.08 3iaeA1 PRO 340 HG2 0.10 0.33 0.19 -0.04 2.03 2.62 3iaeA1 PRO 340 HG3 0.03 -0.05 0.14 -0.04 2.03 2.12 3iaeA1 PRO 340 HD2 0.40 0.16 0.26 -0.04 3.68 4.46 3iaeA1 PRO 340 HD3 0.02 0.14 0.32 -0.04 3.65 4.09 3iaeA1 ASP 341 H 0.07 -0.01 0.18 -0.55 8.40 8.09 3iaeA1 ASP 341 HA 0.07 0.21 0.35 -0.75 4.63 4.50 3iaeA1 ASP 341 HB2 0.05 0.06 0.17 -0.04 2.71 2.94 3iaeA1 ASP 341 HB3 0.05 -0.15 0.25 -0.04 2.70 2.82 3iaeA1 ARG 342 H 0.08 0.01 0.12 -0.55 8.46 8.13 3iaeA1 ARG 342 HA 0.15 -0.09 0.39 -0.75 4.34 4.03 3iaeA1 ARG 342 HB2 0.13 0.43 -0.07 -0.04 1.90 2.35 3iaeA1 ARG 342 HB3 0.27 -0.06 0.26 -0.04 1.80 2.23 3iaeA1 ARG 342 HG2 0.10 -0.05 0.05 -0.04 1.67 1.73 3iaeA1 ARG 342 HG3 0.11 -0.07 -0.29 -0.04 1.67 1.39 3iaeA1 ARG 342 HD2 0.13 0.15 -0.12 -0.04 3.22 3.35 3iaeA1 ARG 342 HD3 0.16 -0.06 -0.03 -0.04 3.22 3.25 3iaeA1 GLY 343 H 0.07 0.03 -0.27 -0.55 8.43 7.71 3iaeA1 GLY 343 HA2 0.04 0.21 0.46 -0.51 4.01 4.21 3iaeA1 GLY 343 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 3iaeA1 ASP 344 H 0.09 0.05 -0.08 -0.55 8.40 7.92 3iaeA1 ASP 344 HA 0.06 0.10 0.50 -0.75 4.63 4.52 3iaeA1 ASP 344 HB2 0.12 0.02 0.07 -0.04 2.71 2.88 3iaeA1 ASP 344 HB3 0.09 0.06 0.04 -0.04 2.70 2.84 3iaeA1 TRP 345 H 0.29 0.09 -0.24 -0.55 7.97 7.56 3iaeA1 TRP 345 HA 0.04 0.05 0.59 -0.75 4.62 4.54 3iaeA1 TRP 345 HB2 0.04 0.00 0.17 -0.04 3.23 3.41 3iaeA1 TRP 345 HB3 0.04 0.15 0.20 -0.04 3.23 3.59 3iaeA1 TRP 345 HD1 0.05 0.12 0.06 -0.04 7.22 7.41 3iaeA1 TRP 345 HE1 0.09 0.50 -0.08 -0.04 10.20 10.67 3iaeA1 TRP 345 HE3 0.06 -0.07 0.09 -0.04 7.59 7.63 3iaeA1 TRP 345 HZ2 0.14 0.02 -0.11 -0.04 7.44 7.46 3iaeA1 TRP 345 HZ3 0.09 -0.03 0.02 -0.04 7.13 7.17 3iaeA1 TRP 345 HH2 0.48 0.27 0.04 -0.04 7.19 7.93 3iaeA1 CYS 346 H 0.07 0.45 -0.09 -0.55 8.50 8.38 3iaeA1 CYS 346 HA -0.29 0.08 0.58 -0.75 4.58 4.19 3iaeA1 CYS 346 HB2 -0.02 -0.02 0.19 -0.04 2.97 3.09 3iaeA1 CYS 346 HB3 -0.08 0.07 0.03 -0.04 2.97 2.95 3iaeA1 ALA 347 H -0.03 0.27 -0.32 -0.55 8.40 7.78 3iaeA1 ALA 347 HA -0.06 0.08 0.66 -0.75 4.34 4.26 3iaeA1 ALA 347 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3iaeA1 LYS 348 H -0.07 0.37 -0.18 -0.55 8.42 7.98 3iaeA1 LYS 348 HA -0.07 -0.02 0.45 -0.75 4.32 3.93 3iaeA1 LYS 348 HB2 0.08 0.09 0.18 -0.04 1.87 2.17 3iaeA1 LYS 348 HB3 -0.08 0.15 0.17 -0.04 1.79 1.99 3iaeA1 LYS 348 HG2 -0.11 0.00 -0.09 -0.04 1.46 1.22 3iaeA1 LYS 348 HG3 -0.04 -0.08 0.07 -0.04 1.46 1.36 3iaeA1 LYS 348 HD2 0.15 -0.03 0.00 -0.04 1.69 1.77 3iaeA1 LYS 348 HD3 0.38 0.05 -0.00 -0.04 1.68 2.07 3iaeA1 LYS 348 HE2 0.09 0.06 -0.04 -0.04 2.99 3.06 3iaeA1 LYS 348 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 3iaeA1 VAL 349 H -0.42 0.50 -0.11 -0.55 8.24 7.67 3iaeA1 VAL 349 HA -0.02 0.02 0.45 -0.75 4.13 3.82 3iaeA1 VAL 349 HB 0.08 -0.03 0.02 -0.04 2.12 2.15 3iaeA1 VAL 349 HG13 -0.81 0.06 0.05 -0.04 0.97 0.23 3iaeA1 VAL 349 HG23 -0.30 0.02 -0.02 -0.04 0.95 0.61 3iaeA1 THR 350 H -0.14 0.28 -0.40 -0.55 8.28 7.47 3iaeA1 THR 350 HA -0.08 0.16 0.52 -0.75 4.39 4.23 3iaeA1 THR 350 HB -0.07 0.01 0.12 -0.04 4.32 4.33 3iaeA1 THR 350 HG23 -0.07 -0.02 -0.01 -0.04 1.22 1.08 3iaeA1 ASP 351 H -0.07 0.54 -0.08 -0.55 8.40 8.23 3iaeA1 ASP 351 HA -0.02 -0.00 0.48 -0.75 4.63 4.33 3iaeA1 ASP 351 HB2 -0.06 0.12 0.19 -0.04 2.71 2.93 3iaeA1 ASP 351 HB3 -0.03 -0.08 0.02 -0.04 2.70 2.56 3iaeA1 LEU 352 H -0.10 0.60 -0.17 -0.55 8.37 8.15 3iaeA1 LEU 352 HA -0.05 -0.02 0.51 -0.75 4.35 4.03 3iaeA1 LEU 352 HB2 -0.23 0.17 0.13 -0.04 1.64 1.67 3iaeA1 LEU 352 HB3 -0.16 -0.05 -0.03 -0.04 1.64 1.36 3iaeA1 LEU 352 HG -0.23 0.02 0.04 -0.04 1.64 1.43 3iaeA1 LEU 352 HD13 -1.03 0.00 -0.10 -0.04 0.93 -0.24 3iaeA1 LEU 352 HD23 -0.17 -0.03 -0.03 -0.04 0.89 0.61 3iaeA1 ALA 353 H 0.04 0.45 -0.26 -0.55 8.40 8.08 3iaeA1 ALA 353 HA 0.12 -0.01 0.61 -0.75 4.34 4.31 3iaeA1 ALA 353 HB3 0.04 0.07 0.14 -0.04 1.41 1.62 3iaeA1 GLN 354 H 0.02 0.53 -0.16 -0.55 8.47 8.31 3iaeA1 GLN 354 HA 0.09 0.01 0.55 -0.75 4.36 4.25 3iaeA1 GLN 354 HB2 0.00 0.08 0.11 -0.04 2.15 2.30 3iaeA1 GLN 354 HB3 0.01 0.12 0.20 -0.04 2.02 2.31 3iaeA1 GLN 354 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.37 3iaeA1 GLN 354 HG3 0.05 -0.04 -0.21 -0.04 2.39 2.16 3iaeA1 GLN 354 HE21 0.18 -0.01 -0.01 -0.04 6.97 7.09 3iaeA1 GLN 354 HE22 0.10 -0.02 -0.02 -0.04 7.69 7.70 3iaeA1 GLU 355 H 0.03 0.64 -0.11 -0.55 8.60 8.61 3iaeA1 GLU 355 HA 0.04 -0.02 0.41 -0.75 4.29 3.96 3iaeA1 GLU 355 HB2 0.00 0.16 0.17 -0.04 2.09 2.39 3iaeA1 GLU 355 HB3 0.02 0.16 0.13 -0.04 1.99 2.26 3iaeA1 GLU 355 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.28 3iaeA1 GLU 355 HG3 0.02 -0.07 -0.01 -0.04 2.34 2.23 3iaeA1 ARG 356 H 0.08 0.43 -0.34 -0.55 8.46 8.08 3iaeA1 ARG 356 HA 0.05 -0.00 0.47 -0.75 4.34 4.11 3iaeA1 ARG 356 HB2 0.11 0.17 0.19 -0.04 1.90 2.33 3iaeA1 ARG 356 HB3 0.13 0.15 0.16 -0.04 1.80 2.19 3iaeA1 ARG 356 HG2 0.05 -0.09 0.00 -0.04 1.67 1.59 3iaeA1 ARG 356 HG3 0.08 -0.03 0.04 -0.04 1.67 1.72 3iaeA1 ARG 356 HD2 0.12 0.12 0.06 -0.04 3.22 3.47 3iaeA1 ARG 356 HD3 0.09 -0.05 -0.03 -0.04 3.22 3.20 3iaeA1 TYR 357 H 0.21 0.52 -0.04 -0.55 8.29 8.43 3iaeA1 TYR 357 HA 0.08 -0.03 0.41 -0.75 4.56 4.27 3iaeA1 TYR 357 HB2 0.09 0.11 0.17 -0.04 3.06 3.39 3iaeA1 TYR 357 HB3 0.07 0.08 0.18 -0.04 2.98 3.27 3iaeA1 TYR 357 HD2 0.17 0.12 -0.06 -0.04 7.15 7.34 3iaeA1 TYR 357 HE2 0.11 -0.04 -0.06 -0.04 6.85 6.81 3iaeA1 ALA 358 H 0.14 0.76 -0.11 -0.55 8.40 8.63 3iaeA1 ALA 358 HA 0.00 0.00 0.49 -0.75 4.34 4.08 3iaeA1 ALA 358 HB3 0.07 0.02 0.06 -0.04 1.41 1.51 3iaeA1 SER 359 H -0.01 0.43 -0.30 -0.55 8.46 8.04 3iaeA1 SER 359 HA -0.04 0.03 0.52 -0.75 4.49 4.25 3iaeA1 SER 359 HB2 -0.00 0.14 0.17 -0.04 3.95 4.22 3iaeA1 SER 359 HB3 -0.02 0.13 0.19 -0.04 3.93 4.18 3iaeA1 ILE 360 H -0.17 0.48 -0.10 -0.55 8.25 7.91 3iaeA1 ILE 360 HA -0.20 0.03 0.47 -0.75 4.18 3.73 3iaeA1 ILE 360 HB -0.67 0.14 0.11 -0.04 1.89 1.43 3iaeA1 ILE 360 HG12 -0.11 0.46 0.13 -0.04 1.49 1.94 3iaeA1 ILE 360 HG13 -0.10 -0.07 0.02 -0.04 1.21 1.02 3iaeA1 ILE 360 HG23 -0.55 -0.04 -0.05 -0.04 0.93 0.25 3iaeA1 ILE 360 HD13 -0.08 -0.03 -0.00 -0.04 0.88 0.73 3iaeA1 ALA 361 H -0.36 0.47 -0.18 -0.55 8.40 7.78 3iaeA1 ALA 361 HA -0.19 -0.06 0.38 -0.75 4.34 3.72 3iaeA1 ALA 361 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 3iaeA1 ALA 362 H -0.10 0.38 -0.30 -0.55 8.40 7.83 3iaeA1 ALA 362 HA -0.02 0.04 0.46 -0.75 4.34 4.06 3iaeA1 ALA 362 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 3iaeA1 LYS 363 H -0.13 0.28 -0.40 -0.55 8.42 7.62 3iaeA1 LYS 363 HA -0.04 0.10 0.66 -0.75 4.32 4.28 3iaeA1 LYS 363 HB2 -0.07 0.09 0.12 -0.04 1.87 1.96 3iaeA1 LYS 363 HB3 -0.01 -0.11 0.12 -0.04 1.79 1.75 3iaeA1 LYS 363 HG2 -0.02 -0.04 -0.00 -0.04 1.46 1.36 3iaeA1 LYS 363 HG3 -0.04 0.14 0.01 -0.04 1.46 1.53 3iaeA1 LYS 363 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 3iaeA1 LYS 363 HD3 0.00 -0.07 0.02 -0.04 1.68 1.59 3iaeA1 LYS 363 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.98 3iaeA1 LYS 363 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3iaeA1 SER 364 H -0.21 0.33 -0.35 -0.55 8.46 7.69 3iaeA1 SER 364 HA -0.61 0.02 0.74 -0.75 4.49 3.90 3iaeA1 SER 364 HB2 -0.48 0.14 0.10 -0.04 3.95 3.67 3iaeA1 SER 364 HB3 -1.40 -0.25 -0.02 -0.04 3.93 2.21 3iaeA1 SER 365 H -0.13 0.18 0.22 -0.55 8.46 8.18 3iaeA1 SER 365 HA 0.19 0.17 0.80 -0.75 4.49 4.90 3iaeA1 SER 365 HB2 0.04 0.22 -0.16 -0.04 3.95 4.01 3iaeA1 SER 365 HB3 0.07 0.00 0.07 -0.04 3.93 4.03 3iaeA1 SER 366 H 0.13 0.26 0.08 -0.55 8.46 8.39 3iaeA1 SER 366 HA 0.15 0.40 0.94 -0.75 4.49 5.22 3iaeA1 SER 366 HB2 0.03 0.08 0.13 -0.04 3.95 4.15 3iaeA1 SER 366 HB3 0.06 0.01 0.13 -0.04 3.93 4.08 3iaeA1 GLU 367 H 0.10 0.14 -0.30 -0.55 8.60 8.00 3iaeA1 GLU 367 HA 0.03 0.12 0.38 -0.75 4.29 4.06 3iaeA1 GLU 367 HB2 0.08 -0.03 0.06 -0.04 2.09 2.16 3iaeA1 GLU 367 HB3 0.15 0.03 -0.03 -0.04 1.99 2.10 3iaeA1 GLU 367 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 3iaeA1 GLU 367 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 3iaeA1 HIS 368 H 0.17 -0.02 -0.07 -0.55 8.41 7.94 3iaeA1 HIS 368 HA 0.01 0.25 0.92 -0.75 4.63 5.05 3iaeA1 HIS 368 HB2 0.02 -0.05 0.10 -0.04 3.26 3.29 3iaeA1 HIS 368 HB3 0.01 0.00 -0.04 -0.04 3.20 3.13 3iaeA1 HIS 368 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 3iaeA1 HIS 368 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 3iaeA1 ALA 369 H 0.12 0.10 0.10 -0.55 8.40 8.16 3iaeA1 ALA 369 HA 0.03 0.26 0.76 -0.75 4.34 4.63 3iaeA1 ALA 369 HB3 0.03 0.01 -0.06 -0.04 1.41 1.35 3iaeA1 LEU 370 H -0.00 0.27 0.08 -0.55 8.37 8.17 3iaeA1 LEU 370 HA 0.06 -0.02 0.42 -0.75 4.35 4.06 3iaeA1 LEU 370 HB2 -0.00 0.01 -0.07 -0.04 1.64 1.53 3iaeA1 LEU 370 HB3 -0.04 0.28 0.18 -0.04 1.64 2.02 3iaeA1 LEU 370 HG -0.03 0.00 -0.36 -0.04 1.64 1.21 3iaeA1 LEU 370 HD13 0.09 -0.05 -0.14 -0.04 0.93 0.78 3iaeA1 LEU 370 HD23 -0.08 -0.00 -0.29 -0.04 0.89 0.48 3iaeA1 HIS 371 H 0.20 0.09 0.20 -0.55 8.41 8.36 3iaeA1 HIS 371 HA -0.16 0.17 0.56 -0.75 4.63 4.45 3iaeA1 HIS 371 HB2 -0.02 0.28 -0.05 -0.04 3.26 3.42 3iaeA1 HIS 371 HB3 -0.20 -0.16 0.03 -0.04 3.20 2.83 3iaeA1 HIS 371 HD2 -0.09 0.16 0.18 -0.04 6.97 7.17 3iaeA1 HIS 371 HE1 -0.76 0.09 -0.06 -0.04 7.75 6.98 3iaeA1 PRO 372 HA -0.25 0.05 0.33 -0.51 4.44 4.06 3iaeA1 PRO 372 HB2 -1.98 0.05 -0.06 -0.04 2.28 0.26 3iaeA1 PRO 372 HB3 -0.48 -0.01 0.00 -0.04 2.02 1.50 3iaeA1 PRO 372 HG2 -0.69 0.13 0.01 -0.04 2.03 1.44 3iaeA1 PRO 372 HG3 -0.34 0.18 0.07 -0.04 2.03 1.90 3iaeA1 PRO 372 HD2 -1.44 0.10 0.19 -0.04 3.68 2.49 3iaeA1 PRO 372 HD3 -0.48 0.16 0.29 -0.04 3.65 3.58 3iaeA1 PHE 373 H -0.22 0.13 -0.28 -0.55 8.34 7.42 3iaeA1 PHE 373 HA -0.04 0.16 0.45 -0.75 4.62 4.43 3iaeA1 PHE 373 HB2 -0.38 0.03 0.00 -0.04 3.15 2.76 3iaeA1 PHE 373 HB3 -0.45 -0.04 -0.03 -0.04 3.06 2.50 3iaeA1 PHE 373 HD2 -0.04 -0.01 -0.12 -0.04 7.28 7.07 3iaeA1 PHE 373 HE2 -0.07 0.04 -0.10 -0.04 7.38 7.21 3iaeA1 PHE 373 HZ -1.03 0.12 -0.04 -0.04 7.32 6.33 3iaeA1 HIS 374 H -0.09 0.08 -0.23 -0.55 8.41 7.62 3iaeA1 HIS 374 HA -0.13 0.16 0.48 -0.75 4.63 4.38 3iaeA1 HIS 374 HB2 0.02 0.03 0.08 -0.04 3.26 3.35 3iaeA1 HIS 374 HB3 0.00 -0.01 -0.02 -0.04 3.20 3.14 3iaeA1 HIS 374 HD2 -0.01 0.06 -0.05 -0.04 6.97 6.92 3iaeA1 HIS 374 HE1 -0.07 0.16 -0.39 -0.04 7.75 7.41 3iaeA1 ALA 375 H 0.03 0.46 -0.25 -0.55 8.40 8.10 3iaeA1 ALA 375 HA 0.25 0.02 0.38 -0.75 4.34 4.24 3iaeA1 ALA 375 HB3 -0.08 0.02 -0.08 -0.04 1.41 1.23 3iaeA1 SER 376 H -0.03 0.35 -0.36 -0.55 8.46 7.87 3iaeA1 SER 376 HA 0.08 0.01 0.42 -0.75 4.49 4.25 3iaeA1 SER 376 HB2 -0.08 0.15 0.08 -0.04 3.95 4.06 3iaeA1 SER 376 HB3 0.07 -0.01 -0.01 -0.04 3.93 3.93 3iaeA1 GLN 377 H -0.14 0.32 -0.33 -0.55 8.47 7.77 3iaeA1 GLN 377 HA -0.07 0.08 0.42 -0.75 4.36 4.04 3iaeA1 GLN 377 HB2 -0.07 0.08 0.14 -0.04 2.15 2.26 3iaeA1 GLN 377 HB3 -0.04 0.00 -0.04 -0.04 2.02 1.90 3iaeA1 GLN 377 HG2 -0.13 0.03 -0.01 -0.04 2.40 2.25 3iaeA1 GLN 377 HG3 -0.75 0.15 0.03 -0.04 2.39 1.78 3iaeA1 GLN 377 HE21 0.15 -0.01 -0.04 -0.04 6.97 7.03 3iaeA1 GLN 377 HE22 0.14 0.05 -0.04 -0.04 7.69 7.80 3iaeA1 VAL 378 H 0.04 0.32 -0.24 -0.55 8.24 7.81 3iaeA1 VAL 378 HA -0.05 0.05 0.35 -0.75 4.13 3.73 3iaeA1 VAL 378 HB 0.03 0.11 0.04 -0.04 2.12 2.26 3iaeA1 VAL 378 HG13 -0.47 -0.01 -0.24 -0.04 0.97 0.21 3iaeA1 VAL 378 HG23 0.07 0.04 0.03 -0.04 0.95 1.05 3iaeA1 ILE 379 H 0.06 0.26 -0.31 -0.55 8.25 7.71 3iaeA1 ILE 379 HA 0.00 0.06 0.37 -0.75 4.18 3.86 3iaeA1 ILE 379 HB 0.08 0.11 0.06 -0.04 1.89 2.10 3iaeA1 ILE 379 HG12 0.12 -0.01 -0.07 -0.04 1.49 1.49 3iaeA1 ILE 379 HG13 0.22 0.06 0.00 -0.04 1.21 1.45 3iaeA1 ILE 379 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.75 3iaeA1 ILE 379 HD13 0.19 -0.04 -0.09 -0.04 0.88 0.90 3iaeA1 ALA 380 H 0.01 0.45 -0.15 -0.55 8.40 8.17 3iaeA1 ALA 380 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 3iaeA1 ALA 380 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3iaeA1 LYS 381 H -0.05 0.38 -0.43 -0.55 8.42 7.76 3iaeA1 LYS 381 HA -0.11 0.04 0.38 -0.75 4.32 3.87 3iaeA1 LYS 381 HB2 -0.17 0.21 0.06 -0.04 1.87 1.93 3iaeA1 LYS 381 HB3 -0.27 -0.06 0.02 -0.04 1.79 1.44 3iaeA1 LYS 381 HG2 -0.07 0.08 0.01 -0.04 1.46 1.43 3iaeA1 LYS 381 HG3 -0.09 -0.11 -0.03 -0.04 1.46 1.19 3iaeA1 LYS 381 HD2 -0.12 -0.03 0.00 -0.04 1.69 1.51 3iaeA1 LYS 381 HD3 -0.09 0.04 0.01 -0.04 1.68 1.60 3iaeA1 LYS 381 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.86 3iaeA1 LYS 381 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.88 3iaeA1 HIS 382 H 0.03 0.55 -0.41 -0.55 8.41 8.03 3iaeA1 HIS 382 HA -0.06 0.13 0.73 -0.75 4.63 4.68 3iaeA1 HIS 382 HB2 -0.08 0.09 0.04 -0.04 3.26 3.28 3iaeA1 HIS 382 HB3 -0.06 -0.04 0.08 -0.04 3.20 3.13 3iaeA1 HIS 382 HD2 -0.16 0.26 -0.01 -0.04 6.97 7.02 3iaeA1 HIS 382 HE1 -0.10 -0.04 -0.06 -0.04 7.75 7.51 3iaeA1 VAL 383 H -0.01 0.46 -0.27 -0.55 8.24 7.87 3iaeA1 VAL 383 HA 0.01 0.06 0.61 -0.75 4.13 4.06 3iaeA1 VAL 383 HB -0.02 0.11 0.13 -0.04 2.12 2.29 3iaeA1 VAL 383 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 3iaeA1 VAL 383 HG23 0.02 0.04 -0.20 -0.04 0.95 0.77 3iaeA1 ASP 384 H -0.00 0.18 0.18 -0.55 8.40 8.21 3iaeA1 ASP 384 HA -0.03 0.18 0.39 -0.75 4.63 4.41 3iaeA1 ASP 384 HB2 -0.02 -0.11 0.23 -0.04 2.71 2.77 3iaeA1 ASP 384 HB3 -0.03 0.14 -0.04 -0.04 2.70 2.73 3iaeA1 ALA 385 H -0.02 0.15 0.18 -0.55 8.40 8.17 3iaeA1 ALA 385 HA -0.01 0.15 0.31 -0.75 4.34 4.03 3iaeA1 ALA 385 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 3iaeA1 GLY 386 H -0.01 0.00 -0.35 -0.55 8.43 7.52 3iaeA1 GLY 386 HA2 -0.01 0.24 0.67 -0.51 4.01 4.40 3iaeA1 GLY 386 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 3iaeA1 VAL 387 H -0.00 0.42 -0.21 -0.55 8.24 7.90 3iaeA1 VAL 387 HA -0.00 0.30 1.09 -0.75 4.13 4.77 3iaeA1 VAL 387 HB 0.01 -0.15 0.19 -0.04 2.12 2.13 3iaeA1 VAL 387 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 3iaeA1 VAL 387 HG23 0.01 0.06 -0.11 -0.04 0.95 0.86 3iaeA1 THR 388 H -0.00 0.67 0.25 -0.55 8.28 8.64 3iaeA1 THR 388 HA 0.02 0.14 0.99 -0.75 4.39 4.79 3iaeA1 THR 388 HB -0.02 -0.09 -0.02 -0.04 4.32 4.16 3iaeA1 THR 388 HG23 -0.03 -0.05 -0.30 -0.04 1.22 0.80 3iaeA1 VAL 389 H 0.09 0.79 0.26 -0.55 8.24 8.82 3iaeA1 VAL 389 HA 0.03 0.25 0.98 -0.75 4.13 4.64 3iaeA1 VAL 389 HB 0.33 0.02 0.17 -0.04 2.12 2.59 3iaeA1 VAL 389 HG13 0.18 -0.04 -0.21 -0.04 0.97 0.86 3iaeA1 VAL 389 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 3iaeA1 VAL 390 H -0.05 0.80 0.33 -0.55 8.24 8.78 3iaeA1 VAL 390 HA -0.23 0.20 0.96 -0.75 4.13 4.30 3iaeA1 VAL 390 HB -0.13 -0.09 0.06 -0.04 2.12 1.91 3iaeA1 VAL 390 HG13 -0.20 -0.01 -0.12 -0.04 0.97 0.60 3iaeA1 VAL 390 HG23 -0.10 0.02 -0.25 -0.04 0.95 0.57 3iaeA1 ALA 391 H -0.39 0.72 0.21 -0.55 8.40 8.39 3iaeA1 ALA 391 HA -0.11 0.26 1.09 -0.75 4.34 4.83 3iaeA1 ALA 391 HB3 -0.15 -0.01 -0.01 -0.04 1.41 1.19 3iaeA1 ASP 392 H -0.10 0.82 0.35 -0.55 8.40 8.93 3iaeA1 ASP 392 HA -0.45 0.21 0.75 -0.75 4.63 4.38 3iaeA1 ASP 392 HB2 -0.17 0.09 -0.10 -0.04 2.71 2.49 3iaeA1 ASP 392 HB3 -0.05 -0.11 0.10 -0.04 2.70 2.61 3iaeA1 GLY 393 H 0.16 -0.01 0.24 -0.55 8.43 8.27 3iaeA1 GLY 393 HA2 0.16 -0.08 0.48 -0.51 4.01 4.07 3iaeA1 GLY 393 HA3 0.13 0.08 0.67 -0.51 4.01 4.38 3iaeA1 ALA 394 H 0.13 -0.07 0.24 -0.55 8.40 8.16 3iaeA1 ALA 394 HA 0.27 0.39 0.96 -0.75 4.34 5.21 3iaeA1 ALA 394 HB3 0.08 0.00 0.13 -0.04 1.41 1.58 3iaeA1 LEU 395 H 0.00 0.00 0.26 -0.55 8.37 8.09 3iaeA1 LEU 395 HA -0.13 0.20 0.55 -0.75 4.35 4.21 3iaeA1 LEU 395 HB2 0.05 -0.13 0.17 -0.04 1.64 1.69 3iaeA1 LEU 395 HB3 0.22 0.19 0.06 -0.04 1.64 2.07 3iaeA1 LEU 395 HG -0.14 -0.29 0.10 -0.04 1.64 1.27 3iaeA1 LEU 395 HD13 -0.37 0.07 -0.01 -0.04 0.93 0.57 3iaeA1 LEU 395 HD23 -0.21 0.07 0.05 -0.04 0.89 0.76 3iaeA1 THR 396 H 0.09 -0.19 -0.11 -0.55 8.28 7.52 3iaeA1 THR 396 HA 0.16 0.15 0.34 -0.75 4.39 4.28 3iaeA1 THR 396 HB 0.12 -0.07 0.08 -0.04 4.32 4.41 3iaeA1 THR 396 HG23 0.07 0.04 -0.35 -0.04 1.22 0.94 3iaeA1 TYR 397 H 0.17 0.06 -0.43 -0.55 8.29 7.53 3iaeA1 TYR 397 HA 0.07 0.13 0.48 -0.75 4.56 4.48 3iaeA1 TYR 397 HB2 -0.08 0.00 -0.01 -0.04 3.06 2.93 3iaeA1 TYR 397 HB3 -0.01 0.14 -0.13 -0.04 2.98 2.93 3iaeA1 TYR 397 HD2 -0.03 0.10 -0.21 -0.04 7.15 6.98 3iaeA1 TYR 397 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.84 3iaeA1 LEU 398 H -0.51 0.39 -0.17 -0.55 8.37 7.53 3iaeA1 LEU 398 HA -0.23 0.08 0.43 -0.75 4.35 3.87 3iaeA1 LEU 398 HB2 -0.39 0.00 0.12 -0.04 1.64 1.33 3iaeA1 LEU 398 HB3 -0.37 -0.08 -0.03 -0.04 1.64 1.12 3iaeA1 LEU 398 HG -1.11 0.08 0.02 -0.04 1.64 0.58 3iaeA1 LEU 398 HD13 -0.25 -0.04 -0.16 -0.04 0.93 0.45 3iaeA1 LEU 398 HD23 -0.21 0.00 -0.12 -0.04 0.89 0.53 3iaeA1 TRP 399 H 0.12 0.52 -0.23 -0.55 7.97 7.83 3iaeA1 TRP 399 HA 0.09 0.07 0.59 -0.75 4.62 4.63 3iaeA1 TRP 399 HB2 0.03 0.12 0.06 -0.04 3.23 3.40 3iaeA1 TRP 399 HB3 0.11 0.00 -0.22 -0.04 3.23 3.09 3iaeA1 TRP 399 HD1 -0.03 -0.04 -0.12 -0.04 7.22 6.98 3iaeA1 TRP 399 HE1 -0.03 0.20 -0.10 -0.04 10.20 10.23 3iaeA1 TRP 399 HE3 0.27 0.03 0.00 -0.04 7.59 7.86 3iaeA1 TRP 399 HZ2 0.02 -0.04 -0.66 -0.04 7.44 6.73 3iaeA1 TRP 399 HZ3 -0.09 0.08 -0.04 -0.04 7.13 7.04 3iaeA1 TRP 399 HH2 0.09 0.12 -0.16 -0.04 7.19 7.20 3iaeA1 LEU 400 H 0.25 0.32 -0.18 -0.55 8.37 8.21 3iaeA1 LEU 400 HA 0.20 0.05 0.40 -0.75 4.35 4.25 3iaeA1 LEU 400 HB2 0.18 0.08 0.12 -0.04 1.64 1.98 3iaeA1 LEU 400 HB3 0.22 0.02 0.11 -0.04 1.64 1.96 3iaeA1 LEU 400 HG 0.15 0.00 -0.11 -0.04 1.64 1.64 3iaeA1 LEU 400 HD13 0.11 0.00 0.00 -0.04 0.93 1.00 3iaeA1 LEU 400 HD23 0.21 -0.01 -0.09 -0.04 0.89 0.95 3iaeA1 SER 401 H 0.19 0.46 -0.26 -0.55 8.46 8.30 3iaeA1 SER 401 HA 0.12 0.03 0.37 -0.75 4.49 4.26 3iaeA1 SER 401 HB2 0.32 -0.06 0.07 -0.04 3.95 4.25 3iaeA1 SER 401 HB3 0.33 0.03 0.10 -0.04 3.93 4.34 3iaeA1 GLU 402 H 0.23 0.30 -0.63 -0.55 8.60 7.95 3iaeA1 GLU 402 HA 0.20 0.07 0.45 -0.75 4.29 4.25 3iaeA1 GLU 402 HB2 0.53 0.14 0.06 -0.04 2.09 2.78 3iaeA1 GLU 402 HB3 0.40 -0.01 0.06 -0.04 1.99 2.40 3iaeA1 GLU 402 HG2 0.15 0.11 0.09 -0.04 2.34 2.65 3iaeA1 GLU 402 HG3 0.20 -0.07 0.08 -0.04 2.34 2.50 3iaeA1 VAL 403 H 0.18 0.37 -0.22 -0.55 8.24 8.02 3iaeA1 VAL 403 HA 0.18 0.21 0.82 -0.75 4.13 4.59 3iaeA1 VAL 403 HB 0.04 0.02 0.05 -0.04 2.12 2.18 3iaeA1 VAL 403 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.81 3iaeA1 VAL 403 HG23 0.05 0.06 -0.08 -0.04 0.95 0.95 3iaeA1 MET 404 H 0.01 0.17 -0.21 -0.55 8.47 7.89 3iaeA1 MET 404 HA -0.14 0.13 0.39 -0.75 4.52 4.15 3iaeA1 MET 404 HB2 -0.23 0.01 0.09 -0.04 2.15 1.97 3iaeA1 MET 404 HB3 -0.54 0.03 -0.02 -0.04 2.03 1.46 3iaeA1 MET 404 HG2 -0.10 0.21 -0.10 -0.04 2.63 2.60 3iaeA1 MET 404 HG3 -0.85 -0.09 -0.11 -0.04 2.56 1.47 3iaeA1 MET 404 HE3 -0.34 0.01 -0.05 -0.04 2.10 1.69 3iaeA1 SER 405 H -0.04 0.16 -0.24 -0.55 8.46 7.80 3iaeA1 SER 405 HA -0.10 0.16 0.45 -0.75 4.49 4.24 3iaeA1 SER 405 HB2 -0.06 0.12 0.22 -0.04 3.95 4.19 3iaeA1 SER 405 HB3 -0.02 -0.26 0.19 -0.04 3.93 3.80 3iaeA1 ARG 406 H -0.11 0.09 -0.54 -0.55 8.46 7.34 3iaeA1 ARG 406 HA -0.12 0.25 0.84 -0.75 4.34 4.55 3iaeA1 ARG 406 HB2 -0.20 -0.02 0.09 -0.04 1.90 1.74 3iaeA1 ARG 406 HB3 -0.20 -0.02 -0.09 -0.04 1.80 1.45 3iaeA1 ARG 406 HG2 -0.18 0.10 -0.07 -0.04 1.67 1.48 3iaeA1 ARG 406 HG3 -0.23 0.01 -0.14 -0.04 1.67 1.27 3iaeA1 ARG 406 HD2 -0.65 0.00 -0.02 -0.04 3.22 2.51 3iaeA1 ARG 406 HD3 -0.81 -0.05 0.02 -0.04 3.22 2.34 3iaeA1 VAL 407 H -0.11 0.11 -0.14 -0.55 8.24 7.55 3iaeA1 VAL 407 HA -0.08 0.19 0.84 -0.75 4.13 4.32 3iaeA1 VAL 407 HB -0.06 0.06 0.05 -0.04 2.12 2.13 3iaeA1 VAL 407 HG13 -0.08 0.02 -0.01 -0.04 0.97 0.86 3iaeA1 VAL 407 HG23 -0.09 -0.02 0.00 -0.04 0.95 0.81 3iaeA1 LYS 408 H -0.06 0.19 -0.02 -0.55 8.42 7.98 3iaeA1 LYS 408 HA -0.06 0.24 0.81 -0.75 4.32 4.56 3iaeA1 LYS 408 HB2 -0.04 -0.12 0.17 -0.04 1.87 1.83 3iaeA1 LYS 408 HB3 -0.04 0.07 0.10 -0.04 1.79 1.88 3iaeA1 LYS 408 HG2 -0.06 0.09 -0.20 -0.04 1.46 1.25 3iaeA1 LYS 408 HG3 -0.06 -0.07 -0.30 -0.04 1.46 0.99 3iaeA1 LYS 408 HD2 -0.05 -0.13 0.02 -0.04 1.69 1.50 3iaeA1 LYS 408 HD3 -0.05 0.38 0.07 -0.04 1.68 2.04 3iaeA1 LYS 408 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 3iaeA1 LYS 408 HE3 -0.06 0.08 -0.11 -0.04 2.99 2.85 3iaeA1 PRO 409 HA -0.01 0.17 0.29 -0.51 4.44 4.38 3iaeA1 PRO 409 HB2 0.05 0.02 -0.15 -0.04 2.28 2.16 3iaeA1 PRO 409 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 3iaeA1 PRO 409 HG2 0.00 -0.04 -0.21 -0.04 2.03 1.74 3iaeA1 PRO 409 HG3 -0.09 -0.04 -0.13 -0.04 2.03 1.72 3iaeA1 PRO 409 HD2 -0.06 0.20 -0.01 -0.04 3.68 3.77 3iaeA1 PRO 409 HD3 -0.08 0.11 -0.34 -0.04 3.65 3.29 3iaeA1 GLY 410 H 0.00 0.53 0.37 -0.55 8.43 8.79 3iaeA1 GLY 410 HA2 -0.01 0.07 0.65 -0.51 4.01 4.21 3iaeA1 GLY 410 HA3 -0.00 0.10 0.29 -0.51 4.01 3.89 3iaeA1 GLY 411 H 0.03 0.29 0.11 -0.55 8.43 8.31 3iaeA1 GLY 411 HA2 0.03 0.12 0.44 -0.51 4.01 4.09 3iaeA1 GLY 411 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 3iaeA1 PHE 412 H 0.11 0.25 0.02 -0.55 8.34 8.17 3iaeA1 PHE 412 HA -0.04 0.33 0.81 -0.75 4.62 4.97 3iaeA1 PHE 412 HB2 -0.00 0.08 -0.11 -0.04 3.15 3.08 3iaeA1 PHE 412 HB3 0.01 0.02 0.13 -0.04 3.06 3.18 3iaeA1 PHE 412 HD2 0.04 0.17 0.04 -0.04 7.28 7.49 3iaeA1 PHE 412 HE2 0.10 -0.08 -0.10 -0.04 7.38 7.26 3iaeA1 PHE 412 HZ -0.06 -0.07 -0.10 -0.04 7.32 7.05 3iaeA1 LEU 413 H -0.28 0.69 0.18 -0.55 8.37 8.41 3iaeA1 LEU 413 HA -0.27 0.18 0.87 -0.75 4.35 4.37 3iaeA1 LEU 413 HB2 -0.21 -0.13 0.13 -0.04 1.64 1.39 3iaeA1 LEU 413 HB3 -0.19 0.00 -0.03 -0.04 1.64 1.39 3iaeA1 LEU 413 HG -0.10 0.02 -0.23 -0.04 1.64 1.28 3iaeA1 LEU 413 HD13 -0.10 0.00 -0.11 -0.04 0.93 0.69 3iaeA1 LEU 413 HD23 -0.08 0.04 -0.37 -0.04 0.89 0.45 3iaeA1 CYS 414 H -0.48 0.22 0.02 -0.55 8.50 7.71 3iaeA1 CYS 414 HA -0.63 0.23 0.93 -0.75 4.58 4.36 3iaeA1 CYS 414 HB2 -1.22 0.04 -0.08 -0.04 2.97 1.67 3iaeA1 CYS 414 HB3 -0.62 0.02 0.01 -0.04 2.97 2.34 3iaeA1 HIS 415 H -0.71 0.10 0.13 -0.55 8.41 7.39 3iaeA1 HIS 415 HA -0.25 -0.02 0.50 -0.75 4.63 4.11 3iaeA1 HIS 415 HB2 -0.71 0.02 0.11 -0.04 3.26 2.64 3iaeA1 HIS 415 HB3 -0.23 0.06 0.01 -0.04 3.20 3.00 3iaeA1 HIS 415 HD2 -0.19 -0.04 -0.05 -0.04 6.97 6.66 3iaeA1 HIS 415 HE1 -0.03 -0.10 0.03 -0.04 7.75 7.60 3iaeA1 GLY 416 H -0.02 -0.00 0.13 -0.55 8.43 7.99 3iaeA1 GLY 416 HA2 -0.07 0.21 0.78 -0.51 4.01 4.42 3iaeA1 GLY 416 HA3 -0.12 0.07 0.40 -0.51 4.01 3.85 3iaeA1 TYR 417 H -0.16 0.26 0.09 -0.55 8.29 7.93 3iaeA1 TYR 417 HA 0.02 0.10 0.36 -0.75 4.56 4.29 3iaeA1 TYR 417 HB2 0.00 0.04 0.11 -0.04 3.06 3.16 3iaeA1 TYR 417 HB3 0.02 0.07 0.05 -0.04 2.98 3.08 3iaeA1 TYR 417 HD2 -0.01 0.06 0.02 -0.04 7.15 7.18 3iaeA1 TYR 417 HE2 -0.04 -0.09 0.04 -0.04 6.85 6.72 3iaeA1 LEU 418 H 0.08 0.03 -0.13 -0.55 8.37 7.80 3iaeA1 LEU 418 HA 0.07 0.16 0.37 -0.75 4.35 4.20 3iaeA1 LEU 418 HB2 0.06 0.02 0.11 -0.04 1.64 1.78 3iaeA1 LEU 418 HB3 0.02 -0.19 -0.05 -0.04 1.64 1.38 3iaeA1 LEU 418 HG 0.09 0.13 -0.16 -0.04 1.64 1.67 3iaeA1 LEU 418 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 3iaeA1 LEU 418 HD23 0.04 0.02 0.01 -0.04 0.89 0.91 3iaeA1 GLY 419 H -0.01 0.03 -0.35 -0.55 8.43 7.56 3iaeA1 GLY 419 HA2 -0.32 -0.02 0.19 -0.51 4.01 3.35 3iaeA1 GLY 419 HA3 -0.13 0.14 0.27 -0.51 4.01 3.79 3iaeA1 SER 420 H -0.09 -0.01 -0.30 -0.55 8.46 7.53 3iaeA1 SER 420 HA -0.14 0.15 0.42 -0.75 4.49 4.17 3iaeA1 SER 420 HB2 -0.04 0.09 -0.07 -0.04 3.95 3.89 3iaeA1 SER 420 HB3 -0.06 -0.09 0.02 -0.04 3.93 3.76 3iaeA1 MET 421 H -0.16 0.24 0.22 -0.55 8.47 8.22 3iaeA1 MET 421 HA 0.01 -0.06 0.51 -0.75 4.52 4.23 3iaeA1 MET 421 HB2 -0.01 0.10 0.15 -0.04 2.15 2.36 3iaeA1 MET 421 HB3 0.21 -0.15 0.04 -0.04 2.03 2.09 3iaeA1 MET 421 HG2 -0.05 0.23 0.12 -0.04 2.63 2.89 3iaeA1 MET 421 HG3 0.16 -0.03 0.04 -0.04 2.56 2.70 3iaeA1 MET 421 HE3 -0.07 0.12 -0.07 -0.04 2.10 2.04 3iaeA1 GLY 422 H -0.02 -0.01 0.27 -0.55 8.43 8.11 3iaeA1 GLY 422 HA2 0.00 0.12 0.40 -0.51 4.01 4.02 3iaeA1 GLY 422 HA3 -0.51 0.28 0.75 -0.51 4.01 4.02 3iaeA1 VAL 423 H -0.18 0.36 -0.08 -0.55 8.24 7.78 3iaeA1 VAL 423 HA -0.64 0.10 0.34 -0.75 4.13 3.17 3iaeA1 VAL 423 HB -0.89 0.03 0.03 -0.04 2.12 1.24 3iaeA1 VAL 423 HG13 -0.26 0.05 -0.12 -0.04 0.97 0.60 3iaeA1 VAL 423 HG23 -0.17 0.02 -0.11 -0.04 0.95 0.65 3iaeA1 GLY 424 H -0.15 -0.08 -0.40 -0.55 8.43 7.26 3iaeA1 GLY 424 HA2 -0.21 0.19 0.08 -0.51 4.01 3.56 3iaeA1 GLY 424 HA3 -0.17 0.01 0.06 -0.51 4.01 3.39 3iaeA1 PHE 425 H 0.06 0.14 -0.29 -0.55 8.34 7.70 3iaeA1 PHE 425 HA -0.12 0.13 0.28 -0.75 4.62 4.15 3iaeA1 PHE 425 HB2 -0.08 -0.05 0.02 -0.04 3.15 3.00 3iaeA1 PHE 425 HB3 -0.08 -0.02 0.00 -0.04 3.06 2.92 3iaeA1 PHE 425 HD2 -0.14 -0.04 -0.16 -0.04 7.28 6.91 3iaeA1 PHE 425 HE2 -0.39 0.06 -0.16 -0.04 7.38 6.84 3iaeA1 PHE 425 HZ -2.20 0.06 -0.15 -0.04 7.32 4.99 3iaeA1 GLY 426 H 0.10 0.11 -0.15 -0.55 8.43 7.94 3iaeA1 GLY 426 HA2 0.06 0.08 0.41 -0.51 4.01 4.05 3iaeA1 GLY 426 HA3 0.10 0.03 0.29 -0.51 4.01 3.92 3iaeA1 THR 427 H -0.04 0.37 -0.25 -0.55 8.28 7.81 3iaeA1 THR 427 HA -0.07 0.20 0.24 -0.75 4.39 4.01 3iaeA1 THR 427 HB -0.14 0.00 -0.01 -0.04 4.32 4.13 3iaeA1 THR 427 HG23 -0.13 0.01 -0.17 -0.04 1.22 0.90 3iaeA1 ALA 428 H -0.08 0.55 -0.29 -0.55 8.40 8.03 3iaeA1 ALA 428 HA -0.08 0.06 0.31 -0.75 4.34 3.88 3iaeA1 ALA 428 HB3 -0.13 0.00 -0.04 -0.04 1.41 1.20 3iaeA1 LEU 429 H 0.01 0.44 -0.19 -0.55 8.37 8.08 3iaeA1 LEU 429 HA 0.03 0.05 0.40 -0.75 4.35 4.08 3iaeA1 LEU 429 HB2 0.12 0.00 0.07 -0.04 1.64 1.79 3iaeA1 LEU 429 HB3 0.03 0.07 0.14 -0.04 1.64 1.84 3iaeA1 LEU 429 HG 0.08 0.05 -0.04 -0.04 1.64 1.69 3iaeA1 LEU 429 HD13 0.05 -0.04 -0.08 -0.04 0.93 0.82 3iaeA1 LEU 429 HD23 0.13 0.01 -0.26 -0.04 0.89 0.72 3iaeA1 GLY 430 H -0.11 0.50 -0.07 -0.55 8.43 8.21 3iaeA1 GLY 430 HA2 -0.14 0.05 0.46 -0.51 4.01 3.86 3iaeA1 GLY 430 HA3 -0.41 0.26 0.40 -0.51 4.01 3.74 3iaeA1 ALA 431 H -0.06 0.43 -0.26 -0.55 8.40 7.96 3iaeA1 ALA 431 HA -0.03 0.12 0.19 -0.75 4.34 3.87 3iaeA1 ALA 431 HB3 -0.05 0.01 -0.03 -0.04 1.41 1.29 3iaeA1 GLN 432 H 0.00 0.48 -0.31 -0.55 8.47 8.10 3iaeA1 GLN 432 HA 0.01 0.04 0.34 -0.75 4.36 3.99 3iaeA1 GLN 432 HB2 0.01 -0.02 0.04 -0.04 2.15 2.14 3iaeA1 GLN 432 HB3 0.04 0.11 0.06 -0.04 2.02 2.19 3iaeA1 GLN 432 HG2 0.03 -0.12 -0.19 -0.04 2.40 2.08 3iaeA1 GLN 432 HG3 0.04 0.07 -0.16 -0.04 2.39 2.30 3iaeA1 GLN 432 HE21 0.01 0.25 0.03 -0.04 6.97 7.22 3iaeA1 GLN 432 HE22 0.02 -0.09 0.09 -0.04 7.69 7.67 3iaeA1 VAL 433 H 0.10 0.28 -0.31 -0.55 8.24 7.76 3iaeA1 VAL 433 HA 0.04 0.08 0.46 -0.75 4.13 3.95 3iaeA1 VAL 433 HB 0.37 0.14 0.12 -0.04 2.12 2.71 3iaeA1 VAL 433 HG13 -0.26 -0.00 -0.09 -0.04 0.97 0.57 3iaeA1 VAL 433 HG23 0.21 0.05 0.04 -0.04 0.95 1.21 3iaeA1 ALA 434 H 0.13 0.36 -0.18 -0.55 8.40 8.16 3iaeA1 ALA 434 HA -0.08 0.06 0.51 -0.75 4.34 4.08 3iaeA1 ALA 434 HB3 -0.29 0.02 0.05 -0.04 1.41 1.15 3iaeA1 ASP 435 H -0.01 0.40 -0.28 -0.55 8.40 7.97 3iaeA1 ASP 435 HA -0.02 0.05 0.41 -0.75 4.63 4.31 3iaeA1 ASP 435 HB2 -0.00 0.00 -0.00 -0.04 2.71 2.67 3iaeA1 ASP 435 HB3 -0.01 0.08 -0.29 -0.04 2.70 2.44 3iaeA1 LEU 436 H 0.01 0.48 -0.21 -0.55 8.37 8.10 3iaeA1 LEU 436 HA 0.02 0.06 0.53 -0.75 4.35 4.20 3iaeA1 LEU 436 HB2 0.03 0.14 0.20 -0.04 1.64 1.97 3iaeA1 LEU 436 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.58 3iaeA1 LEU 436 HG 0.03 -0.03 0.09 -0.04 1.64 1.69 3iaeA1 LEU 436 HD13 0.03 0.03 0.02 -0.04 0.93 0.97 3iaeA1 LEU 436 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 3iaeA1 GLU 437 H 0.01 0.27 -0.36 -0.55 8.60 7.98 3iaeA1 GLU 437 HA 0.04 0.03 0.52 -0.75 4.29 4.12 3iaeA1 GLU 437 HB2 -0.00 0.23 0.16 -0.04 2.09 2.44 3iaeA1 GLU 437 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 3iaeA1 GLU 437 HG2 0.14 -0.05 0.05 -0.04 2.34 2.43 3iaeA1 GLU 437 HG3 0.06 0.10 0.10 -0.04 2.34 2.56 3iaeA1 ALA 438 H -0.01 0.26 -0.14 -0.55 8.40 7.97 3iaeA1 ALA 438 HA -0.00 0.09 0.52 -0.75 4.34 4.19 3iaeA1 ALA 438 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 3iaeA1 GLY 439 H 0.01 0.21 -0.51 -0.55 8.43 7.59 3iaeA1 GLY 439 HA2 0.01 0.02 0.29 -0.51 4.01 3.81 3iaeA1 GLY 439 HA3 0.00 -0.03 0.45 -0.51 4.01 3.92 3iaeA1 ARG 440 H -0.00 0.61 0.03 -0.55 8.46 8.54 3iaeA1 ARG 440 HA -0.00 0.26 0.92 -0.75 4.34 4.76 3iaeA1 ARG 440 HB2 -0.01 -0.12 -0.10 -0.04 1.90 1.64 3iaeA1 ARG 440 HB3 -0.01 -0.07 -0.21 -0.04 1.80 1.47 3iaeA1 ARG 440 HG2 -0.01 0.06 -0.16 -0.04 1.67 1.51 3iaeA1 ARG 440 HG3 -0.01 -0.00 -0.23 -0.04 1.67 1.39 3iaeA1 ARG 440 HD2 -0.01 -0.13 -0.23 -0.04 3.22 2.81 3iaeA1 ARG 440 HD3 -0.01 0.12 0.03 -0.04 3.22 3.31 3iaeA1 ARG 441 H -0.00 0.63 0.36 -0.55 8.46 8.89 3iaeA1 ARG 441 HA 0.00 0.16 0.88 -0.75 4.34 4.63 3iaeA1 ARG 441 HB2 -0.00 0.07 0.01 -0.04 1.90 1.94 3iaeA1 ARG 441 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.80 3iaeA1 ARG 441 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.59 3iaeA1 ARG 441 HG3 -0.01 -0.03 -0.08 -0.04 1.67 1.52 3iaeA1 ARG 441 HD2 0.01 -0.07 0.07 -0.04 3.22 3.19 3iaeA1 ARG 441 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 3iaeA1 THR 442 H -0.00 0.21 0.10 -0.55 8.28 8.05 3iaeA1 THR 442 HA -0.02 0.26 0.95 -0.75 4.39 4.83 3iaeA1 THR 442 HB -0.02 -0.07 0.01 -0.04 4.32 4.20 3iaeA1 THR 442 HG23 -0.04 -0.00 -0.16 -0.04 1.22 0.98 3iaeA1 ILE 443 H -0.02 0.78 0.36 -0.55 8.25 8.82 3iaeA1 ILE 443 HA -0.03 0.22 1.03 -0.75 4.18 4.65 3iaeA1 ILE 443 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 3iaeA1 ILE 443 HG12 -0.04 0.02 -0.06 -0.04 1.49 1.37 3iaeA1 ILE 443 HG13 -0.02 -0.00 -0.54 -0.04 1.21 0.60 3iaeA1 ILE 443 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.65 3iaeA1 ILE 443 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 3iaeA1 LEU 444 H -0.08 0.69 0.30 -0.55 8.37 8.73 3iaeA1 LEU 444 HA -0.10 0.24 0.98 -0.75 4.35 4.72 3iaeA1 LEU 444 HB2 -0.20 0.03 -0.04 -0.04 1.64 1.40 3iaeA1 LEU 444 HB3 -0.23 0.02 0.12 -0.04 1.64 1.51 3iaeA1 LEU 444 HG -0.19 -0.08 -0.44 -0.04 1.64 0.90 3iaeA1 LEU 444 HD13 -0.17 0.05 -0.32 -0.04 0.93 0.46 3iaeA1 LEU 444 HD23 -0.50 -0.02 -0.26 -0.04 0.89 0.07 3iaeA1 VAL 445 H -0.06 0.91 0.35 -0.55 8.24 8.89 3iaeA1 VAL 445 HA -0.00 0.22 0.99 -0.75 4.13 4.59 3iaeA1 VAL 445 HB 0.05 -0.06 0.16 -0.04 2.12 2.23 3iaeA1 VAL 445 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 3iaeA1 VAL 445 HG23 0.06 0.05 -0.16 -0.04 0.95 0.86 3iaeA1 THR 446 H -0.04 0.89 0.27 -0.55 8.28 8.86 3iaeA1 THR 446 HA -0.02 0.06 0.71 -0.75 4.39 4.39 3iaeA1 THR 446 HB -0.10 0.05 -0.28 -0.04 4.32 3.95 3iaeA1 THR 446 HG23 -0.09 0.07 -0.25 -0.04 1.22 0.91 3iaeA1 GLY 447 H 0.02 -0.05 0.13 -0.55 8.43 7.98 3iaeA1 GLY 447 HA2 -0.04 0.37 0.93 -0.51 4.01 4.76 3iaeA1 GLY 447 HA3 -0.01 -0.14 0.52 -0.51 4.01 3.87 3iaeA1 ASP 448 H -0.13 0.34 0.21 -0.55 8.40 8.27 3iaeA1 ASP 448 HA -0.49 0.14 0.42 -0.75 4.63 3.95 3iaeA1 ASP 448 HB2 -0.21 0.15 0.08 -0.04 2.71 2.69 3iaeA1 ASP 448 HB3 -0.16 0.02 0.08 -0.04 2.70 2.60 3iaeA1 GLY 449 H -0.31 0.02 -0.05 -0.55 8.43 7.54 3iaeA1 GLY 449 HA2 -0.98 0.22 0.49 -0.51 4.01 3.23 3iaeA1 GLY 449 HA3 -1.18 0.03 0.27 -0.51 4.01 2.62 3iaeA1 SER 450 H -0.01 -0.07 -0.11 -0.55 8.46 7.72 3iaeA1 SER 450 HA 0.45 0.17 0.26 -0.75 4.49 4.62 3iaeA1 SER 450 HB2 0.07 -0.03 0.20 -0.04 3.95 4.15 3iaeA1 SER 450 HB3 0.09 -0.07 0.14 -0.04 3.93 4.05 3iaeA1 VAL 451 H -0.04 0.43 -0.31 -0.55 8.24 7.77 3iaeA1 VAL 451 HA 0.18 0.01 0.29 -0.75 4.13 3.84 3iaeA1 VAL 451 HB -0.06 0.05 -0.03 -0.04 2.12 2.04 3iaeA1 VAL 451 HG13 -0.32 0.04 -0.11 -0.04 0.97 0.54 3iaeA1 VAL 451 HG23 0.21 0.00 -0.10 -0.04 0.95 1.03 3iaeA1 GLY 452 H 0.03 0.31 -0.43 -0.55 8.43 7.80 3iaeA1 GLY 452 HA2 0.14 0.02 0.33 -0.51 4.01 3.99 3iaeA1 GLY 452 HA3 0.07 0.13 0.26 -0.51 4.01 3.95 3iaeA1 TYR 453 H 0.34 0.29 -0.42 -0.55 8.29 7.95 3iaeA1 TYR 453 HA 0.08 0.09 0.45 -0.75 4.56 4.43 3iaeA1 TYR 453 HB2 0.07 0.12 0.21 -0.04 3.06 3.43 3iaeA1 TYR 453 HB3 0.02 -0.02 0.00 -0.04 2.98 2.94 3iaeA1 TYR 453 HD2 0.12 -0.02 0.04 -0.04 7.15 7.25 3iaeA1 TYR 453 HE2 0.29 -0.08 -0.07 -0.04 6.85 6.95 3iaeA1 SER 454 H 0.13 0.29 -0.20 -0.55 8.46 8.14 3iaeA1 SER 454 HA -0.07 0.19 0.83 -0.75 4.49 4.69 3iaeA1 SER 454 HB2 -0.11 -0.01 0.07 -0.04 3.95 3.86 3iaeA1 SER 454 HB3 -0.24 -0.06 0.13 -0.04 3.93 3.72 3iaeA1 ILE 455 H 0.03 0.32 -0.17 -0.55 8.25 7.88 3iaeA1 ILE 455 HA -0.00 0.07 0.31 -0.75 4.18 3.80 3iaeA1 ILE 455 HB 0.22 0.08 0.02 -0.04 1.89 2.17 3iaeA1 ILE 455 HG12 0.48 0.02 -0.03 -0.04 1.49 1.91 3iaeA1 ILE 455 HG13 0.65 -0.01 0.03 -0.04 1.21 1.84 3iaeA1 ILE 455 HG23 0.20 0.03 -0.11 -0.04 0.93 1.01 3iaeA1 ILE 455 HD13 0.39 -0.01 -0.08 -0.04 0.88 1.15 3iaeA1 GLY 456 H -0.09 0.10 -0.40 -0.55 8.43 7.50 3iaeA1 GLY 456 HA2 -0.44 0.15 0.48 -0.51 4.01 3.69 3iaeA1 GLY 456 HA3 -0.17 0.07 0.25 -0.51 4.01 3.66 3iaeA1 GLU 457 H -0.62 0.54 -0.37 -0.55 8.60 7.60 3iaeA1 GLU 457 HA -0.30 0.01 0.52 -0.75 4.29 3.76 3iaeA1 GLU 457 HB2 -1.60 0.15 0.04 -0.04 2.09 0.64 3iaeA1 GLU 457 HB3 -0.37 0.04 0.05 -0.04 1.99 1.67 3iaeA1 GLU 457 HG2 -0.41 0.04 0.05 -0.04 2.34 1.99 3iaeA1 GLU 457 HG3 -0.27 -0.03 -0.02 -0.04 2.34 1.98 3iaeA1 PHE 458 H -0.27 0.32 -0.35 -0.55 8.34 7.49 3iaeA1 PHE 458 HA 0.13 0.10 0.49 -0.75 4.62 4.58 3iaeA1 PHE 458 HB2 0.05 0.07 0.04 -0.04 3.15 3.27 3iaeA1 PHE 458 HB3 0.18 0.10 -0.05 -0.04 3.06 3.24 3iaeA1 PHE 458 HD2 0.21 0.19 -0.00 -0.04 7.28 7.64 3iaeA1 PHE 458 HE2 0.24 0.04 -0.12 -0.04 7.38 7.50 3iaeA1 PHE 458 HZ 0.14 -0.06 -0.06 -0.04 7.32 7.30 3iaeA1 ASP 459 H -0.54 0.23 -0.28 -0.55 8.40 7.26 3iaeA1 ASP 459 HA 0.03 0.25 0.53 -0.75 4.63 4.68 3iaeA1 ASP 459 HB2 -0.66 -0.02 0.15 -0.04 2.71 2.14 3iaeA1 ASP 459 HB3 -0.32 0.06 0.17 -0.04 2.70 2.56 3iaeA1 THR 460 H -0.13 0.05 -0.19 -0.55 8.28 7.46 3iaeA1 THR 460 HA 0.00 0.10 0.42 -0.75 4.39 4.16 3iaeA1 THR 460 HB -0.03 0.09 0.10 -0.04 4.32 4.43 3iaeA1 THR 460 HG23 0.04 0.06 -0.09 -0.04 1.22 1.19 3iaeA1 LEU 461 H 0.03 0.47 -0.11 -0.55 8.37 8.21 3iaeA1 LEU 461 HA 0.08 0.00 0.46 -0.75 4.35 4.14 3iaeA1 LEU 461 HB2 0.15 -0.02 0.20 -0.04 1.64 1.94 3iaeA1 LEU 461 HB3 0.16 0.09 0.00 -0.04 1.64 1.86 3iaeA1 LEU 461 HG 0.10 0.18 0.12 -0.04 1.64 2.00 3iaeA1 LEU 461 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 3iaeA1 LEU 461 HD23 0.12 -0.04 -0.05 -0.04 0.89 0.87 3iaeA1 VAL 462 H 0.10 0.38 -0.30 -0.55 8.24 7.87 3iaeA1 VAL 462 HA 0.09 0.08 0.45 -0.75 4.13 3.99 3iaeA1 VAL 462 HB 0.11 0.07 0.19 -0.04 2.12 2.45 3iaeA1 VAL 462 HG13 0.08 -0.00 -0.05 -0.04 0.97 0.95 3iaeA1 VAL 462 HG23 0.15 0.04 -0.20 -0.04 0.95 0.90 3iaeA1 ARG 463 H 0.05 0.62 0.07 -0.55 8.46 8.65 3iaeA1 ARG 463 HA 0.04 0.02 0.44 -0.75 4.34 4.09 3iaeA1 ARG 463 HB2 0.03 0.00 0.18 -0.04 1.90 2.08 3iaeA1 ARG 463 HB3 0.03 -0.04 0.02 -0.04 1.80 1.77 3iaeA1 ARG 463 HG2 0.04 -0.03 0.06 -0.04 1.67 1.71 3iaeA1 ARG 463 HG3 0.04 0.14 0.09 -0.04 1.67 1.90 3iaeA1 ARG 463 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 3iaeA1 ARG 463 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 3iaeA1 LYS 464 H 0.05 0.53 -0.19 -0.55 8.42 8.25 3iaeA1 LYS 464 HA 0.04 0.10 0.62 -0.75 4.32 4.33 3iaeA1 LYS 464 HB2 0.06 0.04 0.01 -0.04 1.87 1.93 3iaeA1 LYS 464 HB3 0.05 -0.02 0.08 -0.04 1.79 1.86 3iaeA1 LYS 464 HG2 0.04 0.00 0.04 -0.04 1.46 1.50 3iaeA1 LYS 464 HG3 0.05 -0.11 -0.02 -0.04 1.46 1.34 3iaeA1 LYS 464 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 3iaeA1 LYS 464 HD3 0.04 0.11 -0.06 -0.04 1.68 1.73 3iaeA1 LYS 464 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 3iaeA1 LYS 464 HE3 0.05 -0.05 0.10 -0.04 2.99 3.04 3iaeA1 GLN 465 H 0.06 0.18 -0.54 -0.55 8.47 7.62 3iaeA1 GLN 465 HA 0.06 0.05 0.35 -0.75 4.36 4.06 3iaeA1 GLN 465 HB2 0.04 0.09 -0.06 -0.04 2.15 2.17 3iaeA1 GLN 465 HB3 0.05 -0.02 0.20 -0.04 2.02 2.20 3iaeA1 GLN 465 HG2 0.04 -0.02 0.07 -0.04 2.40 2.45 3iaeA1 GLN 465 HG3 0.04 0.12 -0.12 -0.04 2.39 2.39 3iaeA1 GLN 465 HE21 0.03 -0.08 0.02 -0.04 6.97 6.90 3iaeA1 GLN 465 HE22 0.03 0.00 0.04 -0.04 7.69 7.72 3iaeA1 LEU 466 H 0.07 0.42 0.04 -0.55 8.37 8.35 3iaeA1 LEU 466 HA 0.06 0.27 0.80 -0.75 4.35 4.73 3iaeA1 LEU 466 HB2 0.07 -0.15 0.15 -0.04 1.64 1.67 3iaeA1 LEU 466 HB3 0.06 -0.05 -0.02 -0.04 1.64 1.59 3iaeA1 LEU 466 HG 0.06 0.06 -0.26 -0.04 1.64 1.46 3iaeA1 LEU 466 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.88 3iaeA1 LEU 466 HD23 0.06 0.03 -0.11 -0.04 0.89 0.83 3iaeA1 PRO 467 HA 0.08 0.03 -0.34 -0.51 4.44 3.69 3iaeA1 PRO 467 HB2 0.05 0.09 0.10 -0.04 2.28 2.48 3iaeA1 PRO 467 HB3 0.06 0.00 -0.23 -0.04 2.02 1.81 3iaeA1 PRO 467 HG2 0.03 -0.02 -0.03 -0.04 2.03 1.97 3iaeA1 PRO 467 HG3 0.04 0.08 0.03 -0.04 2.03 2.13 3iaeA1 PRO 467 HD2 0.04 0.03 0.11 -0.04 3.68 3.82 3iaeA1 PRO 467 HD3 0.05 0.37 0.19 -0.04 3.65 4.22 3iaeA1 LEU 468 H 0.06 0.28 -0.59 -0.55 8.37 7.57 3iaeA1 LEU 468 HA 0.01 0.14 0.45 -0.75 4.35 4.19 3iaeA1 LEU 468 HB2 0.01 0.02 -0.06 -0.04 1.64 1.57 3iaeA1 LEU 468 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 3iaeA1 LEU 468 HG -0.10 -0.05 -0.50 -0.04 1.64 0.95 3iaeA1 LEU 468 HD13 -0.08 0.04 -0.21 -0.04 0.93 0.64 3iaeA1 LEU 468 HD23 -0.14 -0.04 -0.24 -0.04 0.89 0.43 3iaeA1 ILE 469 H -0.01 0.48 0.33 -0.55 8.25 8.50 3iaeA1 ILE 469 HA 0.07 0.17 0.98 -0.75 4.18 4.64 3iaeA1 ILE 469 HB -0.02 -0.01 0.22 -0.04 1.89 2.04 3iaeA1 ILE 469 HG12 0.03 -0.04 -0.09 -0.04 1.49 1.35 3iaeA1 ILE 469 HG13 0.02 0.21 -0.11 -0.04 1.21 1.29 3iaeA1 ILE 469 HG23 -0.00 -0.05 -0.21 -0.04 0.93 0.63 3iaeA1 ILE 469 HD13 -0.05 0.04 -0.16 -0.04 0.88 0.67 3iaeA1 VAL 470 H 0.11 0.87 0.29 -0.55 8.24 8.95 3iaeA1 VAL 470 HA -0.12 0.11 0.90 -0.75 4.13 4.26 3iaeA1 VAL 470 HB 0.23 0.02 0.21 -0.04 2.12 2.54 3iaeA1 VAL 470 HG13 -0.24 -0.06 -0.23 -0.04 0.97 0.41 3iaeA1 VAL 470 HG23 -0.57 0.03 -0.16 -0.04 0.95 0.21 3iaeA1 ILE 471 H -0.02 0.98 0.33 -0.55 8.25 8.99 3iaeA1 ILE 471 HA 0.07 0.16 0.95 -0.75 4.18 4.60 3iaeA1 ILE 471 HB 0.06 -0.02 0.23 -0.04 1.89 2.11 3iaeA1 ILE 471 HG12 0.14 -0.01 -0.15 -0.04 1.49 1.42 3iaeA1 ILE 471 HG13 0.05 0.08 -0.18 -0.04 1.21 1.11 3iaeA1 ILE 471 HG23 0.12 -0.02 -0.16 -0.04 0.93 0.84 3iaeA1 ILE 471 HD13 0.14 0.01 -0.11 -0.04 0.88 0.88 3iaeA1 ILE 472 H 0.02 0.68 0.24 -0.55 8.25 8.64 3iaeA1 ILE 472 HA -0.06 0.14 0.75 -0.75 4.18 4.26 3iaeA1 ILE 472 HB -0.00 -0.04 0.14 -0.04 1.89 1.94 3iaeA1 ILE 472 HG12 -0.07 -0.04 -0.24 -0.04 1.49 1.09 3iaeA1 ILE 472 HG13 0.04 0.07 -0.41 -0.04 1.21 0.86 3iaeA1 ILE 472 HG23 -0.24 -0.03 -0.35 -0.04 0.93 0.27 3iaeA1 ILE 472 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.77 3iaeA1 MET 473 H -0.05 0.80 0.30 -0.55 8.47 8.97 3iaeA1 MET 473 HA -0.10 0.23 0.78 -0.75 4.52 4.67 3iaeA1 MET 473 HB2 -0.02 -0.15 0.24 -0.04 2.15 2.18 3iaeA1 MET 473 HB3 -0.04 0.01 0.05 -0.04 2.03 2.01 3iaeA1 MET 473 HG2 -0.02 0.07 -0.09 -0.04 2.63 2.55 3iaeA1 MET 473 HG3 0.01 -0.00 -0.05 -0.04 2.56 2.47 3iaeA1 MET 473 HE3 0.02 0.03 -0.19 -0.04 2.10 1.91 3iaeA1 ASN 474 H -0.04 0.86 0.29 -0.55 8.53 9.10 3iaeA1 ASN 474 HA -0.04 -0.18 0.63 -0.75 4.76 4.42 3iaeA1 ASN 474 HB2 0.05 -0.03 0.05 -0.04 2.88 2.90 3iaeA1 ASN 474 HB3 0.07 0.12 0.14 -0.04 2.79 3.08 3iaeA1 ASN 474 HD21 0.23 0.13 0.03 -0.04 7.03 7.38 3iaeA1 ASN 474 HD22 0.21 -0.03 0.01 -0.04 7.74 7.88 3iaeA1 ASN 475 H -0.03 0.09 0.33 -0.55 8.53 8.38 3iaeA1 ASN 475 HA 0.00 0.46 0.93 -0.75 4.76 5.40 3iaeA1 ASN 475 HB2 0.02 -0.01 0.10 -0.04 2.88 2.96 3iaeA1 ASN 475 HB3 -0.01 0.16 -0.14 -0.04 2.79 2.75 3iaeA1 ASN 475 HD21 0.01 -0.28 0.14 -0.04 7.03 6.86 3iaeA1 ASN 475 HD22 0.01 0.21 0.03 -0.04 7.74 7.95 3iaeA1 GLN 476 H 0.01 -0.01 -0.09 -0.55 8.47 7.84 3iaeA1 GLN 476 HA 0.02 0.15 0.32 -0.75 4.36 4.10 3iaeA1 GLN 476 HB2 0.03 0.16 -0.20 -0.04 2.15 2.10 3iaeA1 GLN 476 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 3iaeA1 GLN 476 HG2 0.04 -0.05 -0.16 -0.04 2.40 2.19 3iaeA1 GLN 476 HG3 0.04 0.05 -0.12 -0.04 2.39 2.31 3iaeA1 GLN 476 HE21 0.03 0.02 -0.08 -0.04 6.97 6.90 3iaeA1 GLN 476 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 3iaeA1 SER 477 H -0.07 0.01 -0.08 -0.55 8.46 7.78 3iaeA1 SER 477 HA -0.06 -0.01 0.54 -0.75 4.49 4.21 3iaeA1 SER 477 HB2 0.11 0.32 0.13 -0.04 3.95 4.47 3iaeA1 SER 477 HB3 0.06 0.17 -0.20 -0.04 3.93 3.91 3iaeA1 TRP 478 H 0.16 0.64 0.14 -0.55 7.97 8.37 3iaeA1 TRP 478 HA 0.05 -0.11 0.81 -0.75 4.62 4.62 3iaeA1 TRP 478 HB2 0.06 0.10 0.32 -0.04 3.23 3.66 3iaeA1 TRP 478 HB3 0.05 -0.07 0.15 -0.04 3.23 3.33 3iaeA1 TRP 478 HD1 0.05 0.02 -0.05 -0.04 7.22 7.21 3iaeA1 TRP 478 HE1 0.03 0.09 -0.06 -0.04 10.20 10.22 3iaeA1 TRP 478 HE3 0.09 -0.12 0.05 -0.04 7.59 7.57 3iaeA1 TRP 478 HZ2 -0.02 0.07 -0.02 -0.04 7.44 7.43 3iaeA1 TRP 478 HZ3 0.28 -0.10 -0.21 -0.04 7.13 7.06 3iaeA1 TRP 478 HH2 0.04 0.09 -0.09 -0.04 7.19 7.19 3iaeA1 GLY 479 H 0.11 0.10 0.11 -0.55 8.43 8.21 3iaeA1 GLY 479 HA2 0.08 0.20 0.14 -0.51 4.01 3.92 3iaeA1 GLY 479 HA3 -0.00 0.03 0.38 -0.51 4.01 3.91 3iaeA1 ALA 480 H 0.04 -0.07 0.15 -0.55 8.40 7.98 3iaeA1 ALA 480 HA -0.06 0.20 0.44 -0.75 4.34 4.16 3iaeA1 ALA 480 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3iaeA1 THR 481 H 0.14 -0.00 -0.27 -0.55 8.28 7.60 3iaeA1 THR 481 HA 0.12 0.16 0.59 -0.75 4.39 4.50 3iaeA1 THR 481 HB 0.07 0.09 0.01 -0.04 4.32 4.45 3iaeA1 THR 481 HG23 -0.03 -0.00 0.02 -0.04 1.22 1.17 3iaeA1 LEU 482 H 0.19 0.37 -0.04 -0.55 8.37 8.35 3iaeA1 LEU 482 HA 0.16 0.04 0.56 -0.75 4.35 4.36 3iaeA1 LEU 482 HB2 0.19 0.05 0.06 -0.04 1.64 1.89 3iaeA1 LEU 482 HB3 0.22 0.12 0.09 -0.04 1.64 2.03 3iaeA1 LEU 482 HG 0.13 -0.04 -0.01 -0.04 1.64 1.68 3iaeA1 LEU 482 HD13 0.12 -0.03 -0.18 -0.04 0.93 0.81 3iaeA1 LEU 482 HD23 0.15 0.01 -0.20 -0.04 0.89 0.81 3iaeA1 HIS 483 H 0.30 0.49 -0.05 -0.55 8.41 8.60 3iaeA1 HIS 483 HA 0.06 0.07 0.47 -0.75 4.63 4.48 3iaeA1 HIS 483 HB2 0.09 -0.03 0.19 -0.04 3.26 3.48 3iaeA1 HIS 483 HB3 0.07 0.04 -0.02 -0.04 3.20 3.24 3iaeA1 HIS 483 HD2 0.08 -0.11 -0.06 -0.04 6.97 6.83 3iaeA1 HIS 483 HE1 0.13 0.38 -0.16 -0.04 7.75 8.06 3iaeA1 PHE 484 H 0.31 0.32 -0.26 -0.55 8.34 8.16 3iaeA1 PHE 484 HA 0.05 0.07 0.51 -0.75 4.62 4.50 3iaeA1 PHE 484 HB2 0.05 0.04 0.16 -0.04 3.15 3.36 3iaeA1 PHE 484 HB3 0.05 0.10 0.18 -0.04 3.06 3.35 3iaeA1 PHE 484 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 3iaeA1 PHE 484 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 3iaeA1 PHE 484 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 3iaeA1 GLN 485 H 0.20 0.35 -0.23 -0.55 8.47 8.24 3iaeA1 GLN 485 HA 0.00 0.04 0.47 -0.75 4.36 4.12 3iaeA1 GLN 485 HB2 0.10 0.05 0.18 -0.04 2.15 2.44 3iaeA1 GLN 485 HB3 0.06 0.17 -0.02 -0.04 2.02 2.19 3iaeA1 GLN 485 HG2 0.14 0.00 0.11 -0.04 2.40 2.61 3iaeA1 GLN 485 HG3 0.19 0.14 0.14 -0.04 2.39 2.82 3iaeA1 GLN 485 HE21 0.07 0.20 0.23 -0.04 6.97 7.43 3iaeA1 GLN 485 HE22 0.08 0.02 0.10 -0.04 7.69 7.85 3iaeA1 GLN 486 H 0.03 0.36 -0.26 -0.55 8.47 8.05 3iaeA1 GLN 486 HA -0.02 0.20 0.22 -0.75 4.36 4.00 3iaeA1 GLN 486 HB2 -0.05 0.06 0.12 -0.04 2.15 2.24 3iaeA1 GLN 486 HB3 -0.05 -0.04 -0.06 -0.04 2.02 1.83 3iaeA1 GLN 486 HG2 0.00 0.02 0.02 -0.04 2.40 2.40 3iaeA1 GLN 486 HG3 0.03 0.12 0.01 -0.04 2.39 2.52 3iaeA1 GLN 486 HE21 -0.12 -0.04 -0.07 -0.04 6.97 6.70 3iaeA1 GLN 486 HE22 -0.14 0.04 -0.03 -0.04 7.69 7.51 3iaeA1 LEU 487 H -0.07 0.46 -0.13 -0.55 8.37 8.08 3iaeA1 LEU 487 HA -0.07 0.08 0.44 -0.75 4.35 4.05 3iaeA1 LEU 487 HB2 -0.05 0.17 0.16 -0.04 1.64 1.89 3iaeA1 LEU 487 HB3 -0.07 0.01 -0.06 -0.04 1.64 1.48 3iaeA1 LEU 487 HG -0.04 -0.01 -0.00 -0.04 1.64 1.55 3iaeA1 LEU 487 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.73 3iaeA1 LEU 487 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 3iaeA1 ALA 488 H -0.34 0.53 0.01 -0.55 8.40 8.06 3iaeA1 ALA 488 HA -0.21 0.14 0.61 -0.75 4.34 4.12 3iaeA1 ALA 488 HB3 -0.85 0.01 0.09 -0.04 1.41 0.61 3iaeA1 VAL 489 H -0.18 0.12 -0.24 -0.55 8.24 7.39 3iaeA1 VAL 489 HA -0.08 0.18 1.00 -0.75 4.13 4.47 3iaeA1 VAL 489 HB -0.05 0.19 0.20 -0.04 2.12 2.43 3iaeA1 VAL 489 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.87 3iaeA1 VAL 489 HG23 -0.09 -0.01 -0.08 -0.04 0.95 0.73 3iaeA1 GLY 490 H -0.06 0.56 0.18 -0.55 8.43 8.57 3iaeA1 GLY 490 HA2 -0.04 0.13 0.36 -0.51 4.01 3.96 3iaeA1 GLY 490 HA3 -0.02 0.01 0.53 -0.51 4.01 4.02 3iaeA1 PRO 491 HA -0.01 0.06 0.44 -0.51 4.44 4.42 3iaeA1 PRO 491 HB2 -0.01 0.01 0.00 -0.04 2.28 2.24 3iaeA1 PRO 491 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 3iaeA1 PRO 491 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 3iaeA1 PRO 491 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 3iaeA1 PRO 491 HD2 -0.02 0.11 0.25 -0.04 3.68 3.98 3iaeA1 PRO 491 HD3 -0.03 0.24 0.21 -0.04 3.65 4.03 3iaeA1 ASN 492 H -0.00 0.14 -0.26 -0.55 8.53 7.86 3iaeA1 ASN 492 HA 0.01 0.17 0.78 -0.75 4.76 4.97 3iaeA1 ASN 492 HB2 0.01 0.01 0.15 -0.04 2.88 3.00 3iaeA1 ASN 492 HB3 0.00 0.00 0.04 -0.04 2.79 2.80 3iaeA1 ASN 492 HD21 -0.00 0.04 0.00 -0.04 7.03 7.03 3iaeA1 ASN 492 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 3iaeA1 ARG 493 H 0.00 0.48 -0.50 -0.55 8.46 7.89 3iaeA1 ARG 493 HA 0.02 0.17 0.72 -0.75 4.34 4.49 3iaeA1 ARG 493 HB2 -0.00 0.21 0.08 -0.04 1.90 2.16 3iaeA1 ARG 493 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 3iaeA1 ARG 493 HG2 -0.00 -0.15 -0.29 -0.04 1.67 1.19 3iaeA1 ARG 493 HG3 -0.01 0.08 -0.21 -0.04 1.67 1.49 3iaeA1 ARG 493 HD2 0.01 0.08 -0.24 -0.04 3.22 3.03 3iaeA1 ARG 493 HD3 0.00 -0.00 -0.13 -0.04 3.22 3.05 3iaeA1 VAL 494 H 0.03 0.21 -0.42 -0.55 8.24 7.51 3iaeA1 VAL 494 HA 0.06 0.15 0.86 -0.75 4.13 4.45 3iaeA1 VAL 494 HB 0.07 -0.13 -0.04 -0.04 2.12 1.98 3iaeA1 VAL 494 HG13 0.06 0.02 -0.09 -0.04 0.97 0.91 3iaeA1 VAL 494 HG23 0.04 0.02 0.03 -0.04 0.95 1.00 3iaeA1 THR 495 H 0.06 0.35 0.16 -0.55 8.28 8.30 3iaeA1 THR 495 HA 0.06 0.10 0.73 -0.75 4.39 4.52 3iaeA1 THR 495 HB 0.04 -0.01 -0.03 -0.04 4.32 4.28 3iaeA1 THR 495 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 3iaeA1 GLY 496 H 0.07 0.18 0.15 -0.55 8.43 8.29 3iaeA1 GLY 496 HA2 0.09 0.05 0.36 -0.51 4.01 4.00 3iaeA1 GLY 496 HA3 0.05 0.15 0.41 -0.51 4.01 4.10 3iaeA1 THR 497 H 0.14 0.02 -0.36 -0.55 8.28 7.53 3iaeA1 THR 497 HA 0.41 0.21 0.94 -0.75 4.39 5.20 3iaeA1 THR 497 HB 0.24 -0.02 0.11 -0.04 4.32 4.61 3iaeA1 THR 497 HG23 0.11 0.06 -0.23 -0.04 1.22 1.13 3iaeA1 ARG 498 H 0.16 0.03 0.00 -0.55 8.46 8.10 3iaeA1 ARG 498 HA 0.10 0.16 0.89 -0.75 4.34 4.73 3iaeA1 ARG 498 HB2 0.08 -0.02 0.09 -0.04 1.90 2.01 3iaeA1 ARG 498 HB3 0.06 0.07 0.07 -0.04 1.80 1.96 3iaeA1 ARG 498 HG2 0.08 0.06 -0.06 -0.04 1.67 1.72 3iaeA1 ARG 498 HG3 0.09 -0.11 -0.07 -0.04 1.67 1.53 3iaeA1 ARG 498 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 3iaeA1 ARG 498 HD3 0.05 0.03 0.01 -0.04 3.22 3.27 3iaeA1 LEU 499 H 0.01 0.77 0.19 -0.55 8.37 8.80 3iaeA1 LEU 499 HA 0.02 0.18 0.69 -0.75 4.35 4.48 3iaeA1 LEU 499 HB2 -0.15 -0.16 -0.23 -0.04 1.64 1.05 3iaeA1 LEU 499 HB3 -0.08 0.07 0.02 -0.04 1.64 1.60 3iaeA1 LEU 499 HG -0.23 -0.03 -0.61 -0.04 1.64 0.73 3iaeA1 LEU 499 HD13 -1.26 -0.03 -0.26 -0.04 0.93 -0.66 3iaeA1 LEU 499 HD23 0.06 0.05 -0.07 -0.04 0.89 0.89 3iaeA1 GLU 500 H 0.02 0.18 -0.12 -0.55 8.60 8.14 3iaeA1 GLU 500 HA 0.01 0.12 0.57 -0.75 4.29 4.24 3iaeA1 GLU 500 HB2 0.02 0.01 0.15 -0.04 2.09 2.22 3iaeA1 GLU 500 HB3 0.02 0.03 0.18 -0.04 1.99 2.18 3iaeA1 GLU 500 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 3iaeA1 GLU 500 HG3 0.03 -0.07 0.00 -0.04 2.34 2.26 3iaeA1 ASN 501 H -0.02 0.47 -0.24 -0.55 8.53 8.19 3iaeA1 ASN 501 HA -0.05 0.08 0.58 -0.75 4.76 4.61 3iaeA1 ASN 501 HB2 -0.02 0.11 -0.31 -0.04 2.88 2.61 3iaeA1 ASN 501 HB3 -0.03 -0.03 -0.17 -0.04 2.79 2.51 3iaeA1 ASN 501 HD21 -0.05 0.01 -0.06 -0.04 7.03 6.89 3iaeA1 ASN 501 HD22 -0.04 -0.01 -0.14 -0.04 7.74 7.51 3iaeA1 GLY 502 H -0.13 0.12 0.04 -0.55 8.43 7.91 3iaeA1 GLY 502 HA2 -0.25 -0.00 0.32 -0.51 4.01 3.57 3iaeA1 GLY 502 HA3 -0.44 0.18 0.47 -0.51 4.01 3.70 3iaeA1 SER 503 H -0.30 0.22 0.07 -0.55 8.46 7.91 3iaeA1 SER 503 HA -0.34 0.18 0.87 -0.75 4.49 4.46 3iaeA1 SER 503 HB2 -0.23 0.11 0.06 -0.04 3.95 3.85 3iaeA1 SER 503 HB3 -0.29 0.06 0.20 -0.04 3.93 3.85 3iaeA1 TYR 504 H -0.22 0.29 0.05 -0.55 8.29 7.86 3iaeA1 TYR 504 HA -0.05 0.10 0.31 -0.75 4.56 4.17 3iaeA1 TYR 504 HB2 0.01 -0.00 0.07 -0.04 3.06 3.10 3iaeA1 TYR 504 HB3 0.07 0.05 -0.01 -0.04 2.98 3.05 3iaeA1 TYR 504 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 3iaeA1 TYR 504 HE2 -0.04 -0.00 0.01 -0.04 6.85 6.77 3iaeA1 HIS 505 H 0.05 0.10 -0.08 -0.55 8.41 7.93 3iaeA1 HIS 505 HA -0.08 0.14 0.53 -0.75 4.63 4.47 3iaeA1 HIS 505 HB2 -0.03 0.03 -0.17 -0.04 3.26 3.05 3iaeA1 HIS 505 HB3 0.00 0.12 0.01 -0.04 3.20 3.29 3iaeA1 HIS 505 HD2 -0.03 0.12 -0.24 -0.04 6.97 6.78 3iaeA1 HIS 505 HE1 -0.39 0.03 0.00 -0.04 7.75 7.35 3iaeA1 GLY 506 H -0.75 0.01 -0.40 -0.55 8.43 6.74 3iaeA1 GLY 506 HA2 -0.19 0.13 0.46 -0.51 4.01 3.89 3iaeA1 GLY 506 HA3 -0.31 0.05 0.25 -0.51 4.01 3.49 3iaeA1 VAL 507 H -0.17 0.32 -0.15 -0.55 8.24 7.69 3iaeA1 VAL 507 HA -0.15 0.07 0.46 -0.75 4.13 3.76 3iaeA1 VAL 507 HB 0.06 0.12 0.13 -0.04 2.12 2.40 3iaeA1 VAL 507 HG13 0.21 -0.00 -0.14 -0.04 0.97 1.00 3iaeA1 VAL 507 HG23 -0.06 0.05 -0.01 -0.04 0.95 0.88 3iaeA1 ALA 508 H -0.18 0.41 -0.15 -0.55 8.40 7.92 3iaeA1 ALA 508 HA -0.29 0.00 0.35 -0.75 4.34 3.65 3iaeA1 ALA 508 HB3 -0.79 0.02 -0.01 -0.04 1.41 0.60 3iaeA1 ALA 509 H -0.12 0.42 -0.25 -0.55 8.40 7.90 3iaeA1 ALA 509 HA -0.05 0.38 0.50 -0.75 4.34 4.42 3iaeA1 ALA 509 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.40 3iaeA1 ALA 510 H -0.13 0.37 -0.29 -0.55 8.40 7.80 3iaeA1 ALA 510 HA -0.11 0.05 0.48 -0.75 4.34 4.00 3iaeA1 ALA 510 HB3 -0.26 0.01 0.12 -0.04 1.41 1.23 3iaeA1 PHE 511 H 0.01 0.26 -0.44 -0.55 8.34 7.63 3iaeA1 PHE 511 HA 0.03 0.11 0.73 -0.75 4.62 4.74 3iaeA1 PHE 511 HB2 0.07 0.07 0.01 -0.04 3.15 3.26 3iaeA1 PHE 511 HB3 0.12 -0.04 -0.18 -0.04 3.06 2.92 3iaeA1 PHE 511 HD2 0.09 0.06 -0.03 -0.04 7.28 7.36 3iaeA1 PHE 511 HE2 0.06 -0.04 -0.06 -0.04 7.38 7.30 3iaeA1 PHE 511 HZ 0.04 -0.06 -0.01 -0.04 7.32 7.25 3iaeA1 GLY 512 H 0.06 0.28 -0.43 -0.55 8.43 7.80 3iaeA1 GLY 512 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 3iaeA1 GLY 512 HA3 0.09 0.10 0.60 -0.51 4.01 4.29 3iaeA1 ALA 513 H 0.09 0.39 -0.02 -0.55 8.40 8.30 3iaeA1 ALA 513 HA 0.09 0.22 0.69 -0.75 4.34 4.59 3iaeA1 ALA 513 HB3 0.15 -0.01 -0.18 -0.04 1.41 1.33 3iaeA1 ASP 514 H 0.08 0.55 0.18 -0.55 8.40 8.65 3iaeA1 ASP 514 HA -0.07 0.02 0.49 -0.75 4.63 4.31 3iaeA1 ASP 514 HB2 0.14 0.13 0.19 -0.04 2.71 3.14 3iaeA1 ASP 514 HB3 -0.10 -0.06 -0.04 -0.04 2.70 2.45 3iaeA1 GLY 515 H -0.15 0.19 0.18 -0.55 8.43 8.10 3iaeA1 GLY 515 HA2 0.03 0.14 1.01 -0.51 4.01 4.68 3iaeA1 GLY 515 HA3 0.00 0.03 0.35 -0.51 4.01 3.87 3iaeA1 TYR 516 H 0.25 0.93 0.44 -0.55 8.29 9.36 3iaeA1 TYR 516 HA 0.00 0.17 0.92 -0.75 4.56 4.89 3iaeA1 TYR 516 HB2 0.07 -0.05 0.18 -0.04 3.06 3.21 3iaeA1 TYR 516 HB3 0.05 -0.03 0.02 -0.04 2.98 2.97 3iaeA1 TYR 516 HD2 0.05 0.06 -0.07 -0.04 7.15 7.15 3iaeA1 TYR 516 HE2 0.07 0.03 -0.10 -0.04 6.85 6.82 3iaeA1 HIS 517 H 0.03 0.30 0.17 -0.55 8.41 8.37 3iaeA1 HIS 517 HA -0.12 0.28 0.86 -0.75 4.63 4.89 3iaeA1 HIS 517 HB2 -1.35 -0.07 -0.05 -0.04 3.26 1.75 3iaeA1 HIS 517 HB3 -0.35 0.03 0.10 -0.04 3.20 2.94 3iaeA1 HIS 517 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.91 3iaeA1 HIS 517 HE1 0.04 -0.03 -0.07 -0.04 7.75 7.65 3iaeA1 VAL 518 H 0.09 0.73 0.37 -0.55 8.24 8.89 3iaeA1 VAL 518 HA -0.07 0.17 0.93 -0.75 4.13 4.41 3iaeA1 VAL 518 HB 0.06 -0.17 -0.04 -0.04 2.12 1.93 3iaeA1 VAL 518 HG13 0.12 0.03 -0.39 -0.04 0.97 0.68 3iaeA1 VAL 518 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 3iaeA1 ASP 519 H -0.06 0.09 0.20 -0.55 8.40 8.08 3iaeA1 ASP 519 HA -0.08 0.21 0.81 -0.75 4.63 4.82 3iaeA1 ASP 519 HB2 -0.07 0.03 0.24 -0.04 2.71 2.87 3iaeA1 ASP 519 HB3 -0.17 0.02 -0.09 -0.04 2.70 2.42 3iaeA1 SER 520 H -0.00 0.10 0.20 -0.55 8.46 8.21 3iaeA1 SER 520 HA 0.00 0.23 0.63 -0.75 4.49 4.59 3iaeA1 SER 520 HB2 -0.00 0.02 0.16 -0.04 3.95 4.09 3iaeA1 SER 520 HB3 -0.01 0.22 -0.09 -0.04 3.93 4.00 3iaeA1 VAL 521 H 0.02 0.26 0.14 -0.55 8.24 8.10 3iaeA1 VAL 521 HA 0.12 0.11 0.37 -0.75 4.13 3.98 3iaeA1 VAL 521 HB -0.02 -0.01 0.11 -0.04 2.12 2.17 3iaeA1 VAL 521 HG13 -0.01 0.04 -0.08 -0.04 0.97 0.88 3iaeA1 VAL 521 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 3iaeA1 GLU 522 H 0.01 0.10 -0.06 -0.55 8.60 8.10 3iaeA1 GLU 522 HA -0.00 0.16 0.36 -0.75 4.29 4.06 3iaeA1 GLU 522 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 3iaeA1 GLU 522 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.96 3iaeA1 GLU 522 HG2 -0.00 0.00 -0.20 -0.04 2.34 2.09 3iaeA1 GLU 522 HG3 -0.01 0.04 0.00 -0.04 2.34 2.34 3iaeA1 SER 523 H 0.03 0.01 -0.20 -0.55 8.46 7.75 3iaeA1 SER 523 HA 0.03 0.15 0.46 -0.75 4.49 4.37 3iaeA1 SER 523 HB2 0.03 0.10 0.09 -0.04 3.95 4.14 3iaeA1 SER 523 HB3 0.01 0.06 0.11 -0.04 3.93 4.07 3iaeA1 PHE 524 H 0.17 0.45 -0.17 -0.55 8.34 8.24 3iaeA1 PHE 524 HA -0.04 0.01 0.43 -0.75 4.62 4.27 3iaeA1 PHE 524 HB2 -0.02 -0.08 0.02 -0.04 3.15 3.03 3iaeA1 PHE 524 HB3 -0.02 0.11 0.09 -0.04 3.06 3.20 3iaeA1 PHE 524 HD2 -0.03 -0.04 -0.05 -0.04 7.28 7.12 3iaeA1 PHE 524 HE2 -0.03 0.16 -0.04 -0.04 7.38 7.43 3iaeA1 PHE 524 HZ -0.02 0.02 -0.11 -0.04 7.32 7.17 3iaeA1 SER 525 H 0.01 0.55 -0.12 -0.55 8.46 8.35 3iaeA1 SER 525 HA -0.24 0.07 0.39 -0.75 4.49 3.96 3iaeA1 SER 525 HB2 -0.03 0.07 0.17 -0.04 3.95 4.11 3iaeA1 SER 525 HB3 -0.05 0.02 -0.01 -0.04 3.93 3.85 3iaeA1 ALA 526 H -0.03 0.39 -0.19 -0.55 8.40 8.02 3iaeA1 ALA 526 HA -0.05 0.09 0.44 -0.75 4.34 4.06 3iaeA1 ALA 526 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 3iaeA1 ALA 527 H -0.05 0.52 -0.08 -0.55 8.40 8.25 3iaeA1 ALA 527 HA -0.30 0.03 0.39 -0.75 4.34 3.71 3iaeA1 ALA 527 HB3 -0.12 -0.01 0.04 -0.04 1.41 1.29 3iaeA1 LEU 528 H -0.28 0.57 -0.24 -0.55 8.37 7.88 3iaeA1 LEU 528 HA -0.31 0.00 0.39 -0.75 4.35 3.68 3iaeA1 LEU 528 HB2 -0.62 -0.05 0.02 -0.04 1.64 0.94 3iaeA1 LEU 528 HB3 -0.47 0.11 0.04 -0.04 1.64 1.28 3iaeA1 LEU 528 HG -0.68 0.07 -0.19 -0.04 1.64 0.79 3iaeA1 LEU 528 HD13 -0.20 -0.02 -0.06 -0.04 0.93 0.61 3iaeA1 LEU 528 HD23 -0.35 0.00 -0.18 -0.04 0.89 0.32 3iaeA1 ALA 529 H -0.22 0.46 -0.16 -0.55 8.40 7.93 3iaeA1 ALA 529 HA -0.21 0.07 0.44 -0.75 4.34 3.89 3iaeA1 ALA 529 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 3iaeA1 GLN 530 H -0.17 0.63 -0.13 -0.55 8.47 8.25 3iaeA1 GLN 530 HA -0.19 0.03 0.45 -0.75 4.36 3.89 3iaeA1 GLN 530 HB2 -0.12 0.04 0.15 -0.04 2.15 2.18 3iaeA1 GLN 530 HB3 0.15 -0.04 -0.05 -0.04 2.02 2.04 3iaeA1 GLN 530 HG2 0.02 -0.02 0.01 -0.04 2.40 2.36 3iaeA1 GLN 530 HG3 -0.02 0.09 0.02 -0.04 2.39 2.44 3iaeA1 GLN 530 HE21 0.10 -0.05 -0.05 -0.04 6.97 6.93 3iaeA1 GLN 530 HE22 0.05 -0.00 -0.05 -0.04 7.69 7.65 3iaeA1 ALA 531 H -0.30 0.57 -0.13 -0.55 8.40 7.99 3iaeA1 ALA 531 HA 0.09 -0.01 0.38 -0.75 4.34 4.04 3iaeA1 ALA 531 HB3 -0.17 -0.01 0.03 -0.04 1.41 1.22 3iaeA1 LEU 532 H -0.19 0.43 -0.22 -0.55 8.37 7.84 3iaeA1 LEU 532 HA -0.07 0.08 0.48 -0.75 4.35 4.08 3iaeA1 LEU 532 HB2 -0.20 0.07 0.16 -0.04 1.64 1.63 3iaeA1 LEU 532 HB3 -0.09 -0.02 -0.05 -0.04 1.64 1.44 3iaeA1 LEU 532 HG -0.15 -0.03 -0.01 -0.04 1.64 1.40 3iaeA1 LEU 532 HD13 -0.06 0.00 -0.01 -0.04 0.93 0.83 3iaeA1 LEU 532 HD23 -0.30 -0.02 -0.05 -0.04 0.89 0.47 3iaeA1 ALA 533 H -0.20 0.27 -0.32 -0.55 8.40 7.59 3iaeA1 ALA 533 HA -0.09 0.02 0.40 -0.75 4.34 3.90 3iaeA1 ALA 533 HB3 -0.27 -0.02 0.10 -0.04 1.41 1.19 3iaeA1 HIS 534 H -0.15 0.30 -0.30 -0.55 8.41 7.72 3iaeA1 HIS 534 HA 0.03 0.06 0.75 -0.75 4.63 4.72 3iaeA1 HIS 534 HB2 0.07 0.07 0.04 -0.04 3.26 3.40 3iaeA1 HIS 534 HB3 0.05 -0.08 0.00 -0.04 3.20 3.13 3iaeA1 HIS 534 HD2 0.16 -0.07 -0.15 -0.04 6.97 6.87 3iaeA1 HIS 534 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.63 3iaeA1 ASN 535 H 0.13 0.08 0.07 -0.55 8.53 8.26 3iaeA1 ASN 535 HA 0.07 0.25 0.75 -0.75 4.76 5.07 3iaeA1 ASN 535 HB2 0.05 0.02 0.09 -0.04 2.88 3.01 3iaeA1 ASN 535 HB3 0.06 -0.07 0.20 -0.04 2.79 2.94 3iaeA1 ASN 535 HD21 0.04 0.02 0.06 -0.04 7.03 7.11 3iaeA1 ASN 535 HD22 0.04 -0.06 0.07 -0.04 7.74 7.74 3iaeA1 ARG 536 H 0.12 0.45 -0.47 -0.55 8.46 8.01 3iaeA1 ARG 536 HA 0.08 0.21 0.75 -0.75 4.34 4.63 3iaeA1 ARG 536 HB2 0.10 -0.09 -0.11 -0.04 1.90 1.76 3iaeA1 ARG 536 HB3 0.08 0.08 -0.03 -0.04 1.80 1.90 3iaeA1 ARG 536 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.64 3iaeA1 ARG 536 HG3 0.05 0.19 -0.06 -0.04 1.67 1.81 3iaeA1 ARG 536 HD2 0.01 0.01 -0.10 -0.04 3.22 3.09 3iaeA1 ARG 536 HD3 0.05 -0.13 -0.26 -0.04 3.22 2.84 3iaeA1 PRO 537 HA 0.13 0.25 0.54 -0.51 4.44 4.85 3iaeA1 PRO 537 HB2 0.20 -0.14 -0.03 -0.04 2.28 2.27 3iaeA1 PRO 537 HB3 0.20 -0.03 0.06 -0.04 2.02 2.20 3iaeA1 PRO 537 HG2 0.12 -0.03 -0.25 -0.04 2.03 1.83 3iaeA1 PRO 537 HG3 0.11 0.29 -0.16 -0.04 2.03 2.22 3iaeA1 PRO 537 HD2 0.09 0.05 0.15 -0.04 3.68 3.93 3iaeA1 PRO 537 HD3 0.08 0.20 -0.01 -0.04 3.65 3.88 3iaeA1 ALA 538 H 0.18 0.66 0.35 -0.55 8.40 9.04 3iaeA1 ALA 538 HA 0.21 0.17 0.94 -0.75 4.34 4.91 3iaeA1 ALA 538 HB3 0.23 0.01 -0.06 -0.04 1.41 1.55 3iaeA1 CYS 539 H 0.21 0.94 0.36 -0.55 8.50 9.46 3iaeA1 CYS 539 HA 0.26 0.23 0.98 -0.75 4.58 5.30 3iaeA1 CYS 539 HB2 -0.12 0.01 -0.01 -0.04 2.97 2.81 3iaeA1 CYS 539 HB3 -0.03 0.03 0.19 -0.04 2.97 3.12 3iaeA1 ILE 540 H 0.16 0.80 0.24 -0.55 8.25 8.89 3iaeA1 ILE 540 HA 0.23 0.17 0.98 -0.75 4.18 4.81 3iaeA1 ILE 540 HB 0.17 -0.04 0.09 -0.04 1.89 2.07 3iaeA1 ILE 540 HG12 -0.13 0.01 -0.20 -0.04 1.49 1.12 3iaeA1 ILE 540 HG13 0.10 -0.05 -0.50 -0.04 1.21 0.72 3iaeA1 ILE 540 HG23 0.23 -0.02 -0.23 -0.04 0.93 0.88 3iaeA1 ILE 540 HD13 -0.08 0.03 -0.24 -0.04 0.88 0.55 3iaeA1 ASN 541 H 0.14 0.79 0.21 -0.55 8.53 9.12 3iaeA1 ASN 541 HA 0.08 -0.00 0.75 -0.75 4.76 4.83 3iaeA1 ASN 541 HB2 0.16 -0.06 0.16 -0.04 2.88 3.10 3iaeA1 ASN 541 HB3 -0.04 0.02 0.35 -0.04 2.79 3.08 3iaeA1 ASN 541 HD21 0.05 0.09 0.08 -0.04 7.03 7.21 3iaeA1 ASN 541 HD22 0.05 -0.10 0.10 -0.04 7.74 7.75 3iaeA1 VAL 542 H -0.01 0.64 0.42 -0.55 8.24 8.73 3iaeA1 VAL 542 HA -0.07 0.18 0.99 -0.75 4.13 4.48 3iaeA1 VAL 542 HB -0.28 -0.05 0.13 -0.04 2.12 1.88 3iaeA1 VAL 542 HG13 -0.57 0.00 -0.24 -0.04 0.97 0.12 3iaeA1 VAL 542 HG23 -0.52 0.06 -0.19 -0.04 0.95 0.25 3iaeA1 ALA 543 H -0.03 0.78 0.40 -0.55 8.40 9.01 3iaeA1 ALA 543 HA 0.04 0.13 0.79 -0.75 4.34 4.53 3iaeA1 ALA 543 HB3 -0.01 -0.02 0.21 -0.04 1.41 1.55 3iaeA1 VAL 544 H -0.02 0.67 0.34 -0.55 8.24 8.68 3iaeA1 VAL 544 HA -0.07 0.21 0.84 -0.75 4.13 4.35 3iaeA1 VAL 544 HB -0.08 -0.09 -0.24 -0.04 2.12 1.67 3iaeA1 VAL 544 HG13 -0.13 0.00 -0.19 -0.04 0.97 0.61 3iaeA1 VAL 544 HG23 -0.15 -0.01 -0.38 -0.04 0.95 0.37 3iaeA1 ALA 545 H -0.10 0.70 0.17 -0.55 8.40 8.63 3iaeA1 ALA 545 HA -0.02 0.02 0.47 -0.75 4.34 4.05 3iaeA1 ALA 545 HB3 -0.10 -0.03 -0.01 -0.04 1.41 1.23 3iaeA1 LEU 546 H 0.02 0.06 0.22 -0.55 8.37 8.12 3iaeA1 LEU 546 HA 0.07 0.11 0.78 -0.75 4.35 4.55 3iaeA1 LEU 546 HB2 0.06 0.09 0.13 -0.04 1.64 1.87 3iaeA1 LEU 546 HB3 0.07 -0.02 0.14 -0.04 1.64 1.79 3iaeA1 LEU 546 HG 0.23 0.06 -0.18 -0.04 1.64 1.71 3iaeA1 LEU 546 HD13 0.10 -0.02 0.05 -0.04 0.93 1.02 3iaeA1 LEU 546 HD23 0.10 0.04 -0.04 -0.04 0.89 0.95 3iaeA1 ASP 547 H 0.04 -0.07 0.09 -0.55 8.40 7.92 3iaeA1 ASP 547 HA 0.06 0.07 0.24 -0.75 4.63 4.25 3iaeA1 ASP 547 HB2 0.02 -0.03 0.10 -0.04 2.71 2.75 3iaeA1 ASP 547 HB3 0.01 0.05 -0.01 -0.04 2.70 2.72 3iaeA1 PRO 548 HA 0.18 0.05 0.37 -0.51 4.44 4.53 3iaeA1 PRO 548 HB2 -0.03 -0.02 -0.08 -0.04 2.28 2.11 3iaeA1 PRO 548 HB3 0.04 0.07 0.02 -0.04 2.02 2.11 3iaeA1 PRO 548 HG2 -0.71 -0.05 0.01 -0.04 2.03 1.24 3iaeA1 PRO 548 HG3 -0.16 0.08 0.05 -0.04 2.03 1.96 3iaeA1 PRO 548 HD2 -0.05 0.13 -0.57 -0.04 3.68 3.15 3iaeA1 PRO 548 HD3 -0.03 -0.05 -0.01 -0.04 3.65 3.52 3iaeA1 ILE 549 H 0.26 0.16 0.15 -0.55 8.25 8.27 3iaeA1 ILE 549 HA 0.26 0.17 0.89 -0.75 4.18 4.75 3iaeA1 ILE 549 HB 0.06 -0.02 0.13 -0.04 1.89 2.02 3iaeA1 ILE 549 HG12 0.04 -0.01 -0.04 -0.04 1.49 1.44 3iaeA1 ILE 549 HG13 0.07 0.12 -0.07 -0.04 1.21 1.28 3iaeA1 ILE 549 HG23 0.02 0.01 -0.13 -0.04 0.93 0.80 3iaeA1 ILE 549 HD13 -0.03 -0.00 -0.00 -0.04 0.88 0.80 3iaeA1 PRO 550 HA -1.34 0.20 0.55 -0.51 4.44 3.34 3iaeA1 PRO 550 HB2 -0.79 -0.07 -0.10 -0.04 2.28 1.27 3iaeA1 PRO 550 HB3 -2.45 0.06 -0.05 -0.04 2.02 -0.45 3iaeA1 PRO 550 HG2 -0.41 -0.08 0.08 -0.04 2.03 1.58 3iaeA1 PRO 550 HG3 -0.70 -0.02 0.05 -0.04 2.03 1.33 3iaeA1 PRO 550 HD2 -0.06 0.11 0.25 -0.04 3.68 3.94 3iaeA1 PRO 550 HD3 -0.01 0.25 0.09 -0.04 3.65 3.93 3iaeA1 PRO 551 HA -0.15 0.12 0.39 -0.51 4.44 4.29 3iaeA1 PRO 551 HB2 -0.14 0.06 -0.05 -0.04 2.28 2.10 3iaeA1 PRO 551 HB3 -0.11 0.09 0.10 -0.04 2.02 2.06 3iaeA1 PRO 551 HG2 -0.17 -0.00 0.08 -0.04 2.03 1.89 3iaeA1 PRO 551 HG3 -0.12 0.12 0.07 -0.04 2.03 2.06 3iaeA1 PRO 551 HD2 -0.62 0.05 0.23 -0.04 3.68 3.30 3iaeA1 PRO 551 HD3 -0.28 0.23 0.20 -0.04 3.65 3.77 3iaeA1 GLU 552 H -0.26 0.12 -0.28 -0.55 8.60 7.63 3iaeA1 GLU 552 HA -0.14 0.11 0.40 -0.75 4.29 3.90 3iaeA1 GLU 552 HB2 -0.18 -0.02 0.01 -0.04 2.09 1.85 3iaeA1 GLU 552 HB3 -0.07 0.01 0.00 -0.04 1.99 1.89 3iaeA1 GLU 552 HG2 -0.08 -0.01 -0.03 -0.04 2.34 2.18 3iaeA1 GLU 552 HG3 0.00 0.03 0.00 -0.04 2.34 2.34 3iaeA1 GLU 553 H -0.22 0.26 -0.38 -0.55 8.60 7.72 3iaeA1 GLU 553 HA -0.07 0.04 0.48 -0.75 4.29 3.99 3iaeA1 GLU 553 HB2 -0.13 -0.16 0.06 -0.04 2.09 1.82 3iaeA1 GLU 553 HB3 -0.12 0.24 0.10 -0.04 1.99 2.17 3iaeA1 GLU 553 HG2 0.03 0.08 -0.28 -0.04 2.34 2.14 3iaeA1 GLU 553 HG3 0.03 0.01 -0.07 -0.04 2.34 2.27 3iaeA1 LEU 554 H -0.09 0.20 -0.18 -0.55 8.37 7.75 3iaeA1 LEU 554 HA -0.01 0.05 0.40 -0.75 4.35 4.05 3iaeA1 LEU 554 HB2 -0.07 0.09 0.03 -0.04 1.64 1.65 3iaeA1 LEU 554 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.59 3iaeA1 LEU 554 HG -0.05 -0.02 -0.04 -0.04 1.64 1.49 3iaeA1 LEU 554 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 3iaeA1 LEU 554 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 3iaeA1 ILE 555 H -0.10 0.11 -0.47 -0.55 8.25 7.23 3iaeA1 ILE 555 HA -0.05 0.17 0.49 -0.75 4.18 4.03 3iaeA1 ILE 555 HB -0.20 -0.01 0.04 -0.04 1.89 1.68 3iaeA1 ILE 555 HG12 -0.25 0.21 -0.02 -0.04 1.49 1.39 3iaeA1 ILE 555 HG13 -0.73 -0.04 -0.06 -0.04 1.21 0.35 3iaeA1 ILE 555 HG23 -0.23 -0.01 -0.00 -0.04 0.93 0.65 3iaeA1 ILE 555 HD13 -0.16 0.01 -0.18 -0.04 0.88 0.51