============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 2 0.840 24.723 1.592 3.505 -99.200 -91.000 TYR 5 0.840 28.020 9.341 8.790 -99.200 -91.000 PHE 49 1.000 35.791 19.826 11.504 -99.200 -91.000 TRP 70 1.040 13.913 31.503 22.297 -99.200 -91.000 TRP6 70 1.020 15.834 31.026 23.595 -99.200 -91.000 PHE 77 1.000 23.794 29.757 17.030 -99.200 -91.000 TYR 92 0.840 21.046 26.241 21.783 -99.200 -91.000 HIS 98 0.900 11.355 27.501 37.325 -99.200 -91.000 TYR 104 0.840 7.309 37.699 27.229 -99.200 -91.000 PHE 109 1.000 5.219 23.208 34.042 -99.200 -91.000 HIS 111 0.900 12.805 27.073 40.666 -99.200 -91.000 TYR 122 0.840 0.372 10.368 35.630 -99.200 -91.000 TYR 142 0.840 21.807 17.994 27.107 -99.200 -91.000 PHE 144 1.000 22.583 21.936 29.936 -99.200 -91.000 TRP 156 1.040 23.777 24.352 47.699 -99.200 -91.000 TRP6 156 1.020 22.779 22.560 46.525 -99.200 -91.000 TYR 160 0.840 16.002 27.810 43.725 -99.200 -91.000 TYR 163 0.840 12.617 16.620 42.091 -99.200 -91.000 PHE 188 1.000 16.632 1.945 28.710 -99.200 -91.000 PHE 194 1.000 13.579 5.722 24.882 -99.200 -91.000 HIS 207 0.900 24.191 20.491 39.463 -99.200 -91.000 PHE 208 1.000 28.447 10.506 39.762 -99.200 -91.000 HIS 234 0.900 24.908 13.401 49.562 -99.200 -91.000 TYR 238 0.840 23.395 11.272 40.197 -99.200 -91.000 TYR 253 0.840 30.208 24.712 38.889 -99.200 -91.000 TRP 256 1.040 32.998 11.754 48.924 -99.200 -91.000 TRP6 256 1.020 33.742 9.635 48.177 -99.200 -91.000 HIS 262 0.900 33.409 19.567 37.037 -99.200 -91.000 TYR 271 0.840 28.889 3.787 42.043 -99.200 -91.000 PHE 278 1.000 25.489 8.146 31.567 -99.200 -91.000 PHE 281 1.000 26.148 14.019 25.926 -99.200 -91.000 TRP 286 1.040 29.404 29.246 32.990 -99.200 -91.000 TRP6 286 1.020 28.102 29.774 31.086 -99.200 -91.000 TYR 300 0.840 40.832 25.491 29.905 -99.200 -91.000 TYR 302 0.840 45.624 19.121 37.466 -99.200 -91.000 TYR 321 0.840 35.632 29.050 19.949 -99.200 -91.000 PHE 324 1.000 37.867 21.189 25.626 -99.200 -91.000 HIS 331 0.900 47.190 18.056 27.746 -99.200 -91.000 PHE 354 1.000 24.540 8.223 14.608 -99.200 -91.000 PHE 359 1.000 23.929 11.778 13.394 -99.200 -91.000 TYR 363 0.840 18.136 21.756 9.637 -99.200 -91.000 HIS 377 0.900 2.172 22.566 27.642 -99.200 -91.000 HIS 419 0.900 7.935 38.090 48.202 -99.200 -91.000 TYR 425 0.840 10.286 40.292 44.761 -99.200 -91.000 TRP 430 1.040 18.411 28.126 37.761 -99.200 -91.000 TRP6 430 1.020 20.024 28.247 36.030 -99.200 -91.000 TRP 434 1.040 22.544 31.977 36.683 -99.200 -91.000 TRP6 434 1.020 24.398 32.899 37.827 -99.200 -91.000 PHE 463 1.000 -0.842 45.484 45.811 -99.200 -91.000 PHE 471 1.000 -4.872 50.801 53.566 -99.200 -91.000 PHE 477 1.000 -9.027 46.255 53.914 -99.200 -91.000 TYR 479 0.840 -11.060 37.230 53.121 -99.200 -91.000 HIS 487 0.900 13.987 40.685 47.866 -99.200 -91.000 TYR 489 0.840 17.509 32.069 46.914 -99.200 -91.000 TRP 544 1.040 6.949 24.655 49.191 -99.200 -91.000 TRP6 544 1.020 8.400 24.394 51.049 -99.200 -91.000 PHE 558 1.000 -10.179 33.399 47.656 -99.200 -91.000 PHE 561 1.000 -8.987 21.945 42.740 -99.200 -91.000 PHE 563 1.000 -4.172 25.348 51.837 -99.200 -91.000 TRP 571 1.040 10.125 26.010 58.787 -99.200 -91.000 TRP6 571 1.020 9.062 26.429 56.716 -99.200 -91.000 PHE 572 1.000 15.758 26.639 59.601 -99.200 -91.000 HIS 586 0.900 20.889 18.012 65.809 -99.200 -91.000 TYR 587 0.840 13.989 15.624 62.601 -99.200 -91.000 PHE 591 1.000 5.513 23.920 61.599 -99.200 -91.000 TYR 595 0.840 2.890 20.474 60.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieqA1 ASP 1 HA 0.04 -0.07 0.13 -0.75 4.63 3.98 1ieqA1 ASP 1 HB2 0.06 -0.14 0.12 -0.04 2.71 2.71 1ieqA1 ASP 1 HB3 0.03 -0.03 0.05 -0.04 2.70 2.72 1ieqA1 TYR 2 H 0.16 0.03 0.07 -0.55 8.29 7.99 1ieqA1 TYR 2 HA -0.03 0.03 0.38 -0.75 4.56 4.19 1ieqA1 TYR 2 HB2 -0.02 -0.00 0.09 -0.04 3.06 3.09 1ieqA1 TYR 2 HB3 -0.02 -0.02 0.12 -0.04 2.98 3.02 1ieqA1 TYR 2 HD2 -0.02 0.00 -0.07 -0.04 7.15 7.01 1ieqA1 TYR 2 HE2 -0.03 0.00 -0.07 -0.04 6.85 6.70 1ieqA1 VAL 3 H -0.38 0.16 0.10 -0.55 8.24 7.58 1ieqA1 VAL 3 HA -0.28 0.19 0.90 -0.75 4.13 4.18 1ieqA1 VAL 3 HB -0.34 -0.01 0.19 -0.04 2.12 1.91 1ieqA1 VAL 3 HG13 -0.51 -0.04 -0.06 -0.04 0.97 0.32 1ieqA1 VAL 3 HG23 -0.12 0.07 -0.03 -0.04 0.95 0.83 1ieqA1 LEU 4 H -0.40 0.27 -0.01 -0.55 8.37 7.68 1ieqA1 LEU 4 HA -0.58 0.02 0.28 -0.75 4.35 3.31 1ieqA1 LEU 4 HB2 -0.05 0.03 0.09 -0.04 1.64 1.66 1ieqA1 LEU 4 HB3 -0.07 -0.00 0.07 -0.04 1.64 1.60 1ieqA1 LEU 4 HG 0.01 0.01 -0.07 -0.04 1.64 1.56 1ieqA1 LEU 4 HD13 -0.08 0.01 -0.44 -0.04 0.93 0.38 1ieqA1 LEU 4 HD23 0.18 -0.01 -0.01 -0.04 0.89 1.01 1ieqA1 TYR 5 H -0.02 0.10 -0.18 -0.55 8.29 7.64 1ieqA1 TYR 5 HA -0.27 0.05 0.39 -0.75 4.56 3.98 1ieqA1 TYR 5 HB2 -0.04 0.08 0.09 -0.04 3.06 3.15 1ieqA1 TYR 5 HB3 -0.09 -0.08 0.04 -0.04 2.98 2.81 1ieqA1 TYR 5 HD2 0.06 -0.02 -0.23 -0.04 7.15 6.92 1ieqA1 TYR 5 HE2 0.12 0.08 -0.06 -0.04 6.85 6.95 1ieqA1 LYS 6 H -0.54 0.28 -0.35 -0.55 8.42 7.26 1ieqA1 LYS 6 HA -0.04 0.18 0.58 -0.75 4.32 4.28 1ieqA1 LYS 6 HB2 -0.36 0.05 0.09 -0.04 1.87 1.61 1ieqA1 LYS 6 HB3 -0.14 -0.04 0.13 -0.04 1.79 1.70 1ieqA1 LYS 6 HG2 -0.16 0.11 0.00 -0.04 1.46 1.37 1ieqA1 LYS 6 HG3 -1.19 -0.08 -0.05 -0.04 1.46 0.10 1ieqA1 LYS 6 HD2 -0.25 -0.07 0.03 -0.04 1.69 1.35 1ieqA1 LYS 6 HD3 -0.10 -0.02 0.03 -0.04 1.68 1.55 1ieqA1 LYS 6 HE2 -0.15 -0.03 -0.00 -0.04 2.99 2.76 1ieqA1 LYS 6 HE3 -0.04 -0.04 0.00 -0.04 2.99 2.87 1ieqA1 ASP 7 H -0.16 0.47 -0.35 -0.55 8.40 7.81 1ieqA1 ASP 7 HA 0.01 0.04 0.67 -0.75 4.63 4.60 1ieqA1 ASP 7 HB2 0.02 -0.01 0.04 -0.04 2.71 2.71 1ieqA1 ASP 7 HB3 0.03 0.15 0.23 -0.04 2.70 3.06 1ieqA1 ALA 8 H 0.04 0.22 0.16 -0.55 8.40 8.27 1ieqA1 ALA 8 HA 0.04 0.18 0.34 -0.75 4.34 4.13 1ieqA1 ALA 8 HB3 0.06 0.02 0.11 -0.04 1.41 1.55 1ieqA1 THR 9 H 0.03 -0.02 -0.56 -0.55 8.28 7.19 1ieqA1 THR 9 HA 0.02 0.21 0.72 -0.75 4.39 4.58 1ieqA1 THR 9 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 1ieqA1 THR 9 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1ieqA1 LYS 10 H -0.01 0.43 -0.18 -0.55 8.42 8.11 1ieqA1 LYS 10 HA -0.01 0.11 0.75 -0.75 4.32 4.42 1ieqA1 LYS 10 HB2 -0.07 0.12 -0.02 -0.04 1.87 1.86 1ieqA1 LYS 10 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.71 1ieqA1 LYS 10 HG2 0.05 -0.04 0.02 -0.04 1.46 1.46 1ieqA1 LYS 10 HG3 0.08 0.02 0.04 -0.04 1.46 1.56 1ieqA1 LYS 10 HD2 0.04 0.04 -0.23 -0.04 1.69 1.49 1ieqA1 LYS 10 HD3 0.14 -0.05 -0.07 -0.04 1.68 1.65 1ieqA1 LYS 10 HE2 0.11 -0.02 -0.02 -0.04 2.99 3.01 1ieqA1 LYS 10 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1ieqA1 PRO 11 HA -0.03 0.12 0.44 -0.51 4.44 4.46 1ieqA1 PRO 11 HB2 -0.05 -0.18 0.06 -0.04 2.28 2.07 1ieqA1 PRO 11 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1ieqA1 PRO 11 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1ieqA1 PRO 11 HG3 -0.02 0.11 0.09 -0.04 2.03 2.17 1ieqA1 PRO 11 HD2 -0.03 0.03 0.19 -0.04 3.68 3.83 1ieqA1 PRO 11 HD3 -0.02 0.20 0.25 -0.04 3.65 4.04 1ieqA1 VAL 12 H -0.04 0.20 0.18 -0.55 8.24 8.02 1ieqA1 VAL 12 HA -0.24 0.16 0.37 -0.75 4.13 3.67 1ieqA1 VAL 12 HB -0.01 -0.07 0.17 -0.04 2.12 2.17 1ieqA1 VAL 12 HG13 0.03 0.03 -0.08 -0.04 0.97 0.90 1ieqA1 VAL 12 HG23 0.03 0.04 0.01 -0.04 0.95 0.99 1ieqA1 GLU 13 H -0.06 0.12 -0.07 -0.55 8.60 8.04 1ieqA1 GLU 13 HA -0.07 0.11 0.38 -0.75 4.29 3.96 1ieqA1 GLU 13 HB2 -0.05 -0.05 0.03 -0.04 2.09 1.98 1ieqA1 GLU 13 HB3 -0.05 0.03 0.01 -0.04 1.99 1.95 1ieqA1 GLU 13 HG2 -0.03 -0.04 0.08 -0.04 2.34 2.30 1ieqA1 GLU 13 HG3 -0.03 0.04 0.03 -0.04 2.34 2.33 1ieqA1 ASP 14 H -0.09 0.11 -0.38 -0.55 8.40 7.49 1ieqA1 ASP 14 HA -0.07 0.01 0.38 -0.75 4.63 4.21 1ieqA1 ASP 14 HB2 -0.09 0.24 0.05 -0.04 2.71 2.88 1ieqA1 ASP 14 HB3 -0.05 -0.03 -0.05 -0.04 2.70 2.52 1ieqA1 ARG 15 H -0.27 0.54 -0.18 -0.55 8.46 7.99 1ieqA1 ARG 15 HA -0.26 -0.08 0.29 -0.75 4.34 3.54 1ieqA1 ARG 15 HB2 -1.07 0.09 0.11 -0.04 1.90 0.98 1ieqA1 ARG 15 HB3 -1.32 0.04 0.04 -0.04 1.80 0.52 1ieqA1 ARG 15 HG2 -0.26 0.01 -0.07 -0.04 1.67 1.30 1ieqA1 ARG 15 HG3 -0.28 0.09 -0.20 -0.04 1.67 1.25 1ieqA1 ARG 15 HD2 -0.16 0.11 -0.08 -0.04 3.22 3.05 1ieqA1 ARG 15 HD3 -0.40 -0.09 -0.11 -0.04 3.22 2.58 1ieqA1 VAL 16 H -0.34 0.69 -0.09 -0.55 8.24 7.95 1ieqA1 VAL 16 HA 0.04 0.03 0.36 -0.75 4.13 3.81 1ieqA1 VAL 16 HB -0.06 0.03 0.16 -0.04 2.12 2.20 1ieqA1 VAL 16 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 1ieqA1 VAL 16 HG23 0.11 0.02 -0.11 -0.04 0.95 0.93 1ieqA1 ALA 17 H -0.09 0.64 -0.09 -0.55 8.40 8.32 1ieqA1 ALA 17 HA -0.03 -0.01 0.36 -0.75 4.34 3.90 1ieqA1 ALA 17 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 1ieqA1 ASP 18 H -0.07 0.62 -0.18 -0.55 8.40 8.23 1ieqA1 ASP 18 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 1ieqA1 ASP 18 HB2 -0.03 0.07 0.09 -0.04 2.71 2.81 1ieqA1 ASP 18 HB3 0.01 0.10 0.09 -0.04 2.70 2.87 1ieqA1 LEU 19 H -0.05 0.59 -0.17 -0.55 8.37 8.20 1ieqA1 LEU 19 HA -0.26 0.01 0.47 -0.75 4.35 3.82 1ieqA1 LEU 19 HB2 -0.30 0.01 0.09 -0.04 1.64 1.40 1ieqA1 LEU 19 HB3 -0.04 0.09 0.17 -0.04 1.64 1.83 1ieqA1 LEU 19 HG -0.18 -0.04 -0.24 -0.04 1.64 1.14 1ieqA1 LEU 19 HD13 -0.99 -0.02 -0.02 -0.04 0.93 -0.14 1ieqA1 LEU 19 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1ieqA1 LEU 20 H -0.04 0.74 0.05 -0.55 8.37 8.57 1ieqA1 LEU 20 HA -0.06 -0.03 0.35 -0.75 4.35 3.86 1ieqA1 LEU 20 HB2 -0.02 0.07 0.08 -0.04 1.64 1.72 1ieqA1 LEU 20 HB3 -0.03 0.07 0.11 -0.04 1.64 1.75 1ieqA1 LEU 20 HG -0.03 -0.03 -0.17 -0.04 1.64 1.37 1ieqA1 LEU 20 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.83 1ieqA1 LEU 20 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1ieqA1 GLY 21 H -0.03 0.51 -0.37 -0.55 8.43 7.99 1ieqA1 GLY 21 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 1ieqA1 GLY 21 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 1ieqA1 ARG 22 H -0.05 0.61 -0.41 -0.55 8.46 8.06 1ieqA1 ARG 22 HA -0.02 0.10 0.84 -0.75 4.34 4.52 1ieqA1 ARG 22 HB2 -0.04 0.07 0.05 -0.04 1.90 1.94 1ieqA1 ARG 22 HB3 0.01 -0.11 0.10 -0.04 1.80 1.76 1ieqA1 ARG 22 HG2 0.03 -0.08 -0.03 -0.04 1.67 1.56 1ieqA1 ARG 22 HG3 0.02 0.20 0.01 -0.04 1.67 1.85 1ieqA1 ARG 22 HD2 0.11 0.02 0.02 -0.04 3.22 3.32 1ieqA1 ARG 22 HD3 0.18 -0.05 -0.01 -0.04 3.22 3.30 1ieqA1 MET 23 H -0.07 0.38 -0.06 -0.55 8.47 8.17 1ieqA1 MET 23 HA -0.12 -0.04 0.53 -0.75 4.52 4.13 1ieqA1 MET 23 HB2 -0.08 0.11 0.10 -0.04 2.15 2.24 1ieqA1 MET 23 HB3 -0.12 -0.08 -0.05 -0.04 2.03 1.74 1ieqA1 MET 23 HG2 -0.14 -0.07 -0.06 -0.04 2.63 2.32 1ieqA1 MET 23 HG3 -0.12 0.27 -0.01 -0.04 2.56 2.66 1ieqA1 MET 23 HE3 -0.09 -0.03 -0.20 -0.04 2.10 1.74 1ieqA1 THR 24 H -0.16 0.04 0.20 -0.55 8.28 7.82 1ieqA1 THR 24 HA -0.06 0.21 0.60 -0.75 4.39 4.40 1ieqA1 THR 24 HB -0.05 -0.07 0.19 -0.04 4.32 4.35 1ieqA1 THR 24 HG23 -0.07 0.06 0.08 -0.04 1.22 1.25 1ieqA1 LEU 25 H -0.03 0.18 0.17 -0.55 8.37 8.14 1ieqA1 LEU 25 HA -0.03 0.14 0.39 -0.75 4.35 4.10 1ieqA1 LEU 25 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 1ieqA1 LEU 25 HB3 -0.01 -0.03 0.15 -0.04 1.64 1.70 1ieqA1 LEU 25 HG -0.01 -0.01 -0.19 -0.04 1.64 1.39 1ieqA1 LEU 25 HD13 -0.02 0.00 0.05 -0.04 0.93 0.92 1ieqA1 LEU 25 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 1ieqA1 ALA 26 H -0.02 0.08 -0.11 -0.55 8.40 7.80 1ieqA1 ALA 26 HA 0.05 0.08 0.39 -0.75 4.34 4.11 1ieqA1 ALA 26 HB3 0.14 0.03 0.04 -0.04 1.41 1.58 1ieqA1 GLU 27 H -0.21 0.03 -0.33 -0.55 8.60 7.54 1ieqA1 GLU 27 HA -0.27 0.19 0.45 -0.75 4.29 3.91 1ieqA1 GLU 27 HB2 -0.28 -0.02 0.12 -0.04 2.09 1.86 1ieqA1 GLU 27 HB3 -0.32 0.09 0.05 -0.04 1.99 1.78 1ieqA1 GLU 27 HG2 -1.67 0.09 0.03 -0.04 2.34 0.75 1ieqA1 GLU 27 HG3 -1.07 -0.11 0.01 -0.04 2.34 1.12 1ieqA1 LYS 28 H -0.07 0.30 -0.30 -0.55 8.42 7.79 1ieqA1 LYS 28 HA -0.05 0.12 0.53 -0.75 4.32 4.16 1ieqA1 LYS 28 HB2 -0.03 0.01 0.12 -0.04 1.87 1.93 1ieqA1 LYS 28 HB3 -0.03 -0.02 -0.06 -0.04 1.79 1.65 1ieqA1 LYS 28 HG2 -0.05 0.01 -0.06 -0.04 1.46 1.32 1ieqA1 LYS 28 HG3 -0.07 0.18 -0.14 -0.04 1.46 1.39 1ieqA1 LYS 28 HD2 -0.03 -0.10 -0.13 -0.04 1.69 1.39 1ieqA1 LYS 28 HD3 -0.03 -0.06 -0.12 -0.04 1.68 1.42 1ieqA1 LYS 28 HE2 -0.04 0.05 -0.01 -0.04 2.99 2.94 1ieqA1 LYS 28 HE3 -0.05 0.24 -0.16 -0.04 2.99 2.97 1ieqA1 ILE 29 H -0.01 0.58 0.03 -0.55 8.25 8.30 1ieqA1 ILE 29 HA 0.03 0.03 0.38 -0.75 4.18 3.87 1ieqA1 ILE 29 HB 0.01 0.08 0.10 -0.04 1.89 2.04 1ieqA1 ILE 29 HG12 -0.04 -0.02 -0.03 -0.04 1.49 1.36 1ieqA1 ILE 29 HG13 -0.02 0.08 0.06 -0.04 1.21 1.28 1ieqA1 ILE 29 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1ieqA1 ILE 29 HD13 -0.07 -0.03 -0.13 -0.04 0.88 0.62 1ieqA1 GLY 30 H 0.05 0.21 -0.65 -0.55 8.43 7.50 1ieqA1 GLY 30 HA2 0.10 -0.06 0.38 -0.51 4.01 3.92 1ieqA1 GLY 30 HA3 0.13 0.25 0.27 -0.51 4.01 4.16 1ieqA1 GLN 31 H 0.00 0.36 -0.11 -0.55 8.47 8.17 1ieqA1 GLN 31 HA -0.04 0.05 0.49 -0.75 4.36 4.11 1ieqA1 GLN 31 HB2 -0.04 0.10 0.18 -0.04 2.15 2.34 1ieqA1 GLN 31 HB3 -0.08 -0.06 0.02 -0.04 2.02 1.86 1ieqA1 GLN 31 HG2 -0.04 0.17 0.13 -0.04 2.40 2.62 1ieqA1 GLN 31 HG3 -0.05 -0.07 0.04 -0.04 2.39 2.27 1ieqA1 GLN 31 HE21 -0.06 0.13 -0.11 -0.04 6.97 6.89 1ieqA1 GLN 31 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.57 1ieqA1 MET 32 H 0.02 0.28 -0.48 -0.55 8.47 7.74 1ieqA1 MET 32 HA -0.05 0.11 0.52 -0.75 4.52 4.34 1ieqA1 MET 32 HB2 0.15 0.05 0.08 -0.04 2.15 2.38 1ieqA1 MET 32 HB3 0.11 -0.06 0.20 -0.04 2.03 2.23 1ieqA1 MET 32 HG2 -0.00 0.12 0.02 -0.04 2.63 2.72 1ieqA1 MET 32 HG3 0.00 0.17 0.03 -0.04 2.56 2.72 1ieqA1 MET 32 HE3 0.07 0.01 0.00 -0.04 2.10 2.15 1ieqA1 THR 33 H 0.03 0.54 -0.60 -0.55 8.28 7.70 1ieqA1 THR 33 HA -0.08 0.06 1.09 -0.75 4.39 4.70 1ieqA1 THR 33 HB 0.06 0.12 0.20 -0.04 4.32 4.66 1ieqA1 THR 33 HG23 0.05 -0.07 -0.18 -0.04 1.22 0.98 1ieqA1 GLN 34 H -0.14 0.52 0.30 -0.55 8.47 8.60 1ieqA1 GLN 34 HA -0.07 0.43 0.94 -0.75 4.36 4.91 1ieqA1 GLN 34 HB2 0.00 0.07 -0.21 -0.04 2.15 1.97 1ieqA1 GLN 34 HB3 -0.04 -0.12 -0.04 -0.04 2.02 1.78 1ieqA1 GLN 34 HG2 -0.02 -0.07 -0.53 -0.04 2.40 1.74 1ieqA1 GLN 34 HG3 0.02 0.07 -0.47 -0.04 2.39 1.97 1ieqA1 GLN 34 HE21 0.55 -0.06 -0.21 -0.04 6.97 7.22 1ieqA1 GLN 34 HE22 0.27 0.17 -0.18 -0.04 7.69 7.91 1ieqA1 ILE 35 H -0.13 0.65 0.30 -0.55 8.25 8.52 1ieqA1 ILE 35 HA -0.13 0.08 1.04 -0.75 4.18 4.43 1ieqA1 ILE 35 HB -0.09 0.03 0.09 -0.04 1.89 1.88 1ieqA1 ILE 35 HG12 -0.19 0.18 0.08 -0.04 1.49 1.51 1ieqA1 ILE 35 HG13 -0.22 -0.02 -0.27 -0.04 1.21 0.65 1ieqA1 ILE 35 HG23 -0.12 -0.02 -0.26 -0.04 0.93 0.49 1ieqA1 ILE 35 HD13 -0.35 -0.00 -0.12 -0.04 0.88 0.36 1ieqA1 GLU 36 H -0.12 0.61 0.30 -0.55 8.60 8.85 1ieqA1 GLU 36 HA -0.01 0.25 0.65 -0.75 4.29 4.42 1ieqA1 GLU 36 HB2 -0.12 0.09 0.08 -0.04 2.09 2.09 1ieqA1 GLU 36 HB3 0.02 -0.14 0.02 -0.04 1.99 1.85 1ieqA1 GLU 36 HG2 0.23 0.03 0.00 -0.04 2.34 2.56 1ieqA1 GLU 36 HG3 0.28 -0.01 -0.00 -0.04 2.34 2.57 1ieqA1 ARG 37 H 0.01 0.46 0.33 -0.55 8.46 8.72 1ieqA1 ARG 37 HA -0.32 0.09 0.40 -0.75 4.34 3.76 1ieqA1 ARG 37 HB2 0.28 0.06 -0.00 -0.04 1.90 2.20 1ieqA1 ARG 37 HB3 0.19 0.05 0.07 -0.04 1.80 2.06 1ieqA1 ARG 37 HG2 0.21 0.07 0.15 -0.04 1.67 2.06 1ieqA1 ARG 37 HG3 0.15 -0.11 0.00 -0.04 1.67 1.67 1ieqA1 ARG 37 HD2 0.38 0.03 -0.10 -0.04 3.22 3.50 1ieqA1 ARG 37 HD3 0.22 0.13 -0.18 -0.04 3.22 3.34 1ieqA1 LEU 38 H 0.07 0.00 -0.24 -0.55 8.37 7.65 1ieqA1 LEU 38 HA 0.08 0.13 0.33 -0.75 4.35 4.13 1ieqA1 LEU 38 HB2 0.08 -0.09 0.01 -0.04 1.64 1.60 1ieqA1 LEU 38 HB3 0.06 0.04 0.02 -0.04 1.64 1.72 1ieqA1 LEU 38 HG 0.11 -0.07 0.04 -0.04 1.64 1.68 1ieqA1 LEU 38 HD13 0.10 -0.00 -0.00 -0.04 0.93 0.99 1ieqA1 LEU 38 HD23 0.07 0.03 0.01 -0.04 0.89 0.96 1ieqA1 VAL 39 H -0.01 0.38 -0.44 -0.55 8.24 7.63 1ieqA1 VAL 39 HA 0.05 0.22 0.97 -0.75 4.13 4.62 1ieqA1 VAL 39 HB 0.17 -0.04 0.21 -0.04 2.12 2.42 1ieqA1 VAL 39 HG13 0.03 -0.05 -0.06 -0.04 0.97 0.85 1ieqA1 VAL 39 HG23 0.07 0.03 0.05 -0.04 0.95 1.05 1ieqA1 ALA 40 H -0.06 0.51 -0.15 -0.55 8.40 8.15 1ieqA1 ALA 40 HA -0.17 0.03 0.73 -0.75 4.34 4.18 1ieqA1 ALA 40 HB3 -0.46 0.03 0.03 -0.04 1.41 0.96 1ieqA1 THR 41 H -0.07 0.15 0.23 -0.55 8.28 8.04 1ieqA1 THR 41 HA 0.11 0.29 0.75 -0.75 4.39 4.79 1ieqA1 THR 41 HB 0.01 -0.07 0.06 -0.04 4.32 4.27 1ieqA1 THR 41 HG23 0.02 -0.05 -0.01 -0.04 1.22 1.14 1ieqA1 PRO 42 HA 0.07 0.15 0.47 -0.51 4.44 4.62 1ieqA1 PRO 42 HB2 0.02 -0.02 0.08 -0.04 2.28 2.33 1ieqA1 PRO 42 HB3 0.04 0.13 0.10 -0.04 2.02 2.25 1ieqA1 PRO 42 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 1ieqA1 PRO 42 HG3 0.07 0.14 0.05 -0.04 2.03 2.25 1ieqA1 PRO 42 HD2 0.05 0.06 0.22 -0.04 3.68 3.97 1ieqA1 PRO 42 HD3 0.11 0.20 0.19 -0.04 3.65 4.11 1ieqA1 ASP 43 H 0.01 0.11 -0.18 -0.55 8.40 7.79 1ieqA1 ASP 43 HA -0.03 0.15 0.43 -0.75 4.63 4.43 1ieqA1 ASP 43 HB2 -0.00 -0.06 0.08 -0.04 2.71 2.68 1ieqA1 ASP 43 HB3 -0.02 0.04 -0.05 -0.04 2.70 2.63 1ieqA1 VAL 44 H -0.03 0.02 -0.15 -0.55 8.24 7.52 1ieqA1 VAL 44 HA -0.09 0.04 0.35 -0.75 4.13 3.68 1ieqA1 VAL 44 HB -0.14 -0.17 0.23 -0.04 2.12 2.00 1ieqA1 VAL 44 HG13 -0.58 0.04 -0.08 -0.04 0.97 0.32 1ieqA1 VAL 44 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 1ieqA1 LEU 45 H -0.09 0.63 -0.09 -0.55 8.37 8.26 1ieqA1 LEU 45 HA -0.15 -0.03 0.34 -0.75 4.35 3.76 1ieqA1 LEU 45 HB2 -0.01 0.06 0.06 -0.04 1.64 1.71 1ieqA1 LEU 45 HB3 -0.04 0.10 -0.07 -0.04 1.64 1.60 1ieqA1 LEU 45 HG -0.11 -0.10 0.05 -0.04 1.64 1.44 1ieqA1 LEU 45 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 1ieqA1 LEU 45 HD23 -0.19 -0.00 -0.09 -0.04 0.89 0.57 1ieqA1 ARG 46 H -0.07 0.46 -0.22 -0.55 8.46 8.08 1ieqA1 ARG 46 HA -0.08 0.12 0.40 -0.75 4.34 4.02 1ieqA1 ARG 46 HB2 -0.03 0.11 0.15 -0.04 1.90 2.09 1ieqA1 ARG 46 HB3 -0.07 -0.11 0.22 -0.04 1.80 1.80 1ieqA1 ARG 46 HG2 -0.08 -0.07 -0.17 -0.04 1.67 1.31 1ieqA1 ARG 46 HG3 -0.01 0.10 -0.06 -0.04 1.67 1.66 1ieqA1 ARG 46 HD2 -0.02 -0.10 -0.04 -0.04 3.22 3.01 1ieqA1 ARG 46 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 1ieqA1 ASP 47 H -0.16 0.92 0.12 -0.55 8.40 8.74 1ieqA1 ASP 47 HA -0.39 0.04 0.42 -0.75 4.63 3.94 1ieqA1 ASP 47 HB2 -0.12 -0.00 0.03 -0.04 2.71 2.58 1ieqA1 ASP 47 HB3 -0.13 -0.07 0.04 -0.04 2.70 2.50 1ieqA1 ASN 48 H -0.24 0.57 -0.25 -0.55 8.53 8.06 1ieqA1 ASN 48 HA -0.15 0.13 0.84 -0.75 4.76 4.82 1ieqA1 ASN 48 HB2 -0.17 0.20 0.07 -0.04 2.88 2.94 1ieqA1 ASN 48 HB3 -0.03 -0.06 0.08 -0.04 2.79 2.74 1ieqA1 ASN 48 HD21 0.11 -0.11 -0.05 -0.04 7.03 6.94 1ieqA1 ASN 48 HD22 -0.15 0.17 0.08 -0.04 7.74 7.80 1ieqA1 PHE 49 H -0.46 0.33 -0.39 -0.55 8.34 7.27 1ieqA1 PHE 49 HA -0.03 0.11 0.33 -0.75 4.62 4.27 1ieqA1 PHE 49 HB2 -0.02 0.13 -0.03 -0.04 3.15 3.19 1ieqA1 PHE 49 HB3 -0.03 -0.02 0.17 -0.04 3.06 3.14 1ieqA1 PHE 49 HD2 -0.01 0.05 -0.18 -0.04 7.28 7.10 1ieqA1 PHE 49 HE2 0.00 -0.12 0.01 -0.04 7.38 7.23 1ieqA1 PHE 49 HZ 0.00 -0.06 0.02 -0.04 7.32 7.24 1ieqA1 ILE 50 H -0.06 0.13 -0.16 -0.55 8.25 7.61 1ieqA1 ILE 50 HA -0.02 0.11 0.38 -0.75 4.18 3.90 1ieqA1 ILE 50 HB -0.10 -0.06 0.06 -0.04 1.89 1.75 1ieqA1 ILE 50 HG12 -0.17 0.06 -0.04 -0.04 1.49 1.30 1ieqA1 ILE 50 HG13 -0.26 -0.14 -0.12 -0.04 1.21 0.64 1ieqA1 ILE 50 HG23 -0.12 -0.04 -0.05 -0.04 0.93 0.68 1ieqA1 ILE 50 HD13 -0.15 0.01 -0.09 -0.04 0.88 0.62 1ieqA1 GLY 51 H -0.03 0.44 0.35 -0.55 8.43 8.65 1ieqA1 GLY 51 HA2 -0.05 0.18 0.64 -0.51 4.01 4.28 1ieqA1 GLY 51 HA3 -0.06 0.03 0.45 -0.51 4.01 3.92 1ieqA1 SER 52 H -0.06 0.27 0.12 -0.55 8.46 8.23 1ieqA1 SER 52 HA -0.02 0.01 0.60 -0.75 4.49 4.32 1ieqA1 SER 52 HB2 -0.01 0.16 -0.11 -0.04 3.95 3.94 1ieqA1 SER 52 HB3 -0.02 -0.11 -0.16 -0.04 3.93 3.60 1ieqA1 LEU 53 H -0.08 0.47 0.22 -0.55 8.37 8.43 1ieqA1 LEU 53 HA -0.21 0.27 0.96 -0.75 4.35 4.62 1ieqA1 LEU 53 HB2 -0.20 0.01 -0.03 -0.04 1.64 1.37 1ieqA1 LEU 53 HB3 -0.50 -0.07 0.05 -0.04 1.64 1.08 1ieqA1 LEU 53 HG -0.30 0.03 -0.09 -0.04 1.64 1.23 1ieqA1 LEU 53 HD13 -0.08 -0.01 -0.32 -0.04 0.93 0.48 1ieqA1 LEU 53 HD23 -0.76 -0.03 -0.08 -0.04 0.89 -0.02 1ieqA1 LEU 54 H -0.29 0.35 0.34 -0.55 8.37 8.22 1ieqA1 LEU 54 HA -0.49 0.27 0.66 -0.75 4.35 4.04 1ieqA1 LEU 54 HB2 0.26 0.06 -0.05 -0.04 1.64 1.88 1ieqA1 LEU 54 HB3 0.10 0.05 -0.43 -0.04 1.64 1.31 1ieqA1 LEU 54 HG 0.26 -0.08 -0.80 -0.04 1.64 0.98 1ieqA1 LEU 54 HD13 0.39 -0.01 -0.28 -0.04 0.93 0.99 1ieqA1 LEU 54 HD23 0.01 0.01 -0.39 -0.04 0.89 0.49 1ieqA1 SER 55 H 0.22 0.56 0.30 -0.55 8.46 8.99 1ieqA1 SER 55 HA 0.28 0.00 1.01 -0.75 4.49 5.02 1ieqA1 SER 55 HB2 0.49 -0.04 0.23 -0.04 3.95 4.58 1ieqA1 SER 55 HB3 0.42 0.14 0.13 -0.04 3.93 4.58 1ieqA1 GLY 56 H 0.30 0.07 0.10 -0.55 8.43 8.35 1ieqA1 GLY 56 HA2 0.21 0.11 0.56 -0.51 4.01 4.38 1ieqA1 GLY 56 HA3 -0.11 0.02 0.32 -0.51 4.01 3.73 1ieqA1 GLY 57 H -0.09 0.08 0.12 -0.55 8.43 7.99 1ieqA1 GLY 57 HA2 0.45 0.10 0.34 -0.51 4.01 4.39 1ieqA1 GLY 57 HA3 0.19 -0.02 0.32 -0.51 4.01 3.99 1ieqA1 GLY 58 H 0.28 0.21 -0.01 -0.55 8.43 8.36 1ieqA1 GLY 58 HA2 0.20 0.34 0.39 -0.51 4.01 4.43 1ieqA1 GLY 58 HA3 0.14 -0.06 0.44 -0.51 4.01 4.03 1ieqA1 SER 59 H 0.20 0.51 -0.54 -0.55 8.46 8.09 1ieqA1 SER 59 HA 0.13 0.09 0.54 -0.75 4.49 4.50 1ieqA1 SER 59 HB2 0.17 -0.07 0.04 -0.04 3.95 4.05 1ieqA1 SER 59 HB3 0.26 -0.06 0.26 -0.04 3.93 4.34 1ieqA1 VAL 60 H 0.10 0.30 0.21 -0.55 8.24 8.30 1ieqA1 VAL 60 HA -0.16 0.22 0.92 -0.75 4.13 4.35 1ieqA1 VAL 60 HB 0.07 -0.00 0.06 -0.04 2.12 2.21 1ieqA1 VAL 60 HG13 0.52 0.02 -0.35 -0.04 0.97 1.11 1ieqA1 VAL 60 HG23 0.09 0.00 -0.21 -0.04 0.95 0.79 1ieqA1 PRO 61 HA -0.19 0.09 0.44 -0.51 4.44 4.27 1ieqA1 PRO 61 HB2 -0.39 -0.05 0.04 -0.04 2.28 1.84 1ieqA1 PRO 61 HB3 -0.32 0.06 0.03 -0.04 2.02 1.74 1ieqA1 PRO 61 HG2 -1.31 0.03 -0.03 -0.04 2.03 0.68 1ieqA1 PRO 61 HG3 -0.72 0.07 0.03 -0.04 2.03 1.36 1ieqA1 PRO 61 HD2 -1.03 0.10 0.19 -0.04 3.68 2.89 1ieqA1 PRO 61 HD3 -1.69 0.17 0.20 -0.04 3.65 2.29 1ieqA1 ARG 62 H -0.16 0.27 0.04 -0.55 8.46 8.06 1ieqA1 ARG 62 HA -0.04 0.16 0.53 -0.75 4.34 4.24 1ieqA1 ARG 62 HB2 -0.06 -0.12 -0.14 -0.04 1.90 1.54 1ieqA1 ARG 62 HB3 -0.04 0.10 0.02 -0.04 1.80 1.84 1ieqA1 ARG 62 HG2 -0.05 0.09 0.06 -0.04 1.67 1.73 1ieqA1 ARG 62 HG3 -0.09 -0.05 -0.31 -0.04 1.67 1.19 1ieqA1 ARG 62 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.15 1ieqA1 ARG 62 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.09 1ieqA1 LYS 63 H -0.01 0.16 0.13 -0.55 8.42 8.14 1ieqA1 LYS 63 HA 0.05 0.10 0.58 -0.75 4.32 4.29 1ieqA1 LYS 63 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.97 1ieqA1 LYS 63 HB3 -0.03 0.05 0.02 -0.04 1.79 1.79 1ieqA1 LYS 63 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1ieqA1 LYS 63 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1ieqA1 LYS 63 HD2 0.06 0.02 0.04 -0.04 1.69 1.77 1ieqA1 LYS 63 HD3 0.09 0.02 0.06 -0.04 1.68 1.80 1ieqA1 LYS 63 HE2 0.09 0.02 -0.04 -0.04 2.99 3.02 1ieqA1 LYS 63 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 1ieqA1 GLY 64 H 0.03 0.16 0.22 -0.55 8.43 8.29 1ieqA1 GLY 64 HA2 -0.46 0.01 0.33 -0.51 4.01 3.38 1ieqA1 GLY 64 HA3 -0.33 0.08 0.38 -0.51 4.01 3.63 1ieqA1 ALA 65 H 0.07 0.25 -0.43 -0.55 8.40 7.75 1ieqA1 ALA 65 HA 0.02 -0.00 0.30 -0.75 4.34 3.91 1ieqA1 ALA 65 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.37 1ieqA1 THR 66 H 0.08 0.01 0.18 -0.55 8.28 8.01 1ieqA1 THR 66 HA 0.18 0.30 0.61 -0.75 4.39 4.73 1ieqA1 THR 66 HB 0.09 -0.01 0.21 -0.04 4.32 4.56 1ieqA1 THR 66 HG23 0.06 0.04 0.07 -0.04 1.22 1.35 1ieqA1 ALA 67 H 0.12 0.23 0.19 -0.55 8.40 8.39 1ieqA1 ALA 67 HA 0.19 0.11 0.46 -0.75 4.34 4.34 1ieqA1 ALA 67 HB3 0.05 0.11 0.17 -0.04 1.41 1.70 1ieqA1 LYS 68 H 0.08 0.07 -0.06 -0.55 8.42 7.96 1ieqA1 LYS 68 HA 0.06 0.15 0.44 -0.75 4.32 4.21 1ieqA1 LYS 68 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1ieqA1 LYS 68 HB3 0.02 0.04 -0.01 -0.04 1.79 1.81 1ieqA1 LYS 68 HG2 0.04 -0.03 0.08 -0.04 1.46 1.50 1ieqA1 LYS 68 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 1ieqA1 LYS 68 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1ieqA1 LYS 68 HD3 0.03 0.01 0.05 -0.04 1.68 1.72 1ieqA1 LYS 68 HE2 0.02 -0.04 0.08 -0.04 2.99 3.01 1ieqA1 LYS 68 HE3 0.02 0.04 0.10 -0.04 2.99 3.12 1ieqA1 GLU 69 H 0.09 0.05 -0.37 -0.55 8.60 7.82 1ieqA1 GLU 69 HA -0.03 0.07 0.39 -0.75 4.29 3.96 1ieqA1 GLU 69 HB2 0.00 0.20 0.10 -0.04 2.09 2.35 1ieqA1 GLU 69 HB3 -0.13 0.02 -0.00 -0.04 1.99 1.84 1ieqA1 GLU 69 HG2 -0.03 0.07 0.03 -0.04 2.34 2.36 1ieqA1 GLU 69 HG3 0.02 -0.09 0.08 -0.04 2.34 2.31 1ieqA1 TRP 70 H 0.31 0.41 -0.18 -0.55 7.97 7.96 1ieqA1 TRP 70 HA -0.03 -0.04 0.44 -0.75 4.62 4.23 1ieqA1 TRP 70 HB2 -0.01 0.12 0.27 -0.04 3.23 3.57 1ieqA1 TRP 70 HB3 -0.05 0.22 0.12 -0.04 3.23 3.48 1ieqA1 TRP 70 HD1 0.03 0.30 -0.15 -0.04 7.22 7.36 1ieqA1 TRP 70 HE1 0.07 -0.01 -0.02 -0.04 10.20 10.19 1ieqA1 TRP 70 HE3 -0.08 0.07 0.00 -0.04 7.59 7.54 1ieqA1 TRP 70 HZ2 0.09 0.04 -0.11 -0.04 7.44 7.42 1ieqA1 TRP 70 HZ3 0.12 -0.01 -0.01 -0.04 7.13 7.19 1ieqA1 TRP 70 HH2 0.14 0.08 -0.07 -0.04 7.19 7.29 1ieqA1 GLN 71 H 0.17 0.56 -0.06 -0.55 8.47 8.60 1ieqA1 GLN 71 HA 0.07 0.10 0.27 -0.75 4.36 4.05 1ieqA1 GLN 71 HB2 0.06 -0.02 0.15 -0.04 2.15 2.31 1ieqA1 GLN 71 HB3 0.04 -0.07 -0.08 -0.04 2.02 1.88 1ieqA1 GLN 71 HG2 0.05 -0.04 -0.26 -0.04 2.40 2.11 1ieqA1 GLN 71 HG3 0.08 0.16 -0.17 -0.04 2.39 2.41 1ieqA1 GLN 71 HE21 0.03 -0.14 -0.02 -0.04 6.97 6.80 1ieqA1 GLN 71 HE22 0.03 0.56 -0.09 -0.04 7.69 8.15 1ieqA1 ASP 72 H 0.01 0.64 -0.26 -0.55 8.40 8.24 1ieqA1 ASP 72 HA -0.03 -0.00 0.40 -0.75 4.63 4.24 1ieqA1 ASP 72 HB2 -0.06 0.09 0.16 -0.04 2.71 2.87 1ieqA1 ASP 72 HB3 -0.07 -0.07 0.02 -0.04 2.70 2.54 1ieqA1 MET 73 H -0.10 0.52 -0.15 -0.55 8.47 8.19 1ieqA1 MET 73 HA -0.32 -0.00 0.47 -0.75 4.52 3.91 1ieqA1 MET 73 HB2 -0.25 -0.02 0.13 -0.04 2.15 1.96 1ieqA1 MET 73 HB3 -0.17 0.14 0.22 -0.04 2.03 2.17 1ieqA1 MET 73 HG2 -0.20 -0.01 -0.24 -0.04 2.63 2.13 1ieqA1 MET 73 HG3 -0.29 -0.03 0.01 -0.04 2.56 2.20 1ieqA1 MET 73 HE3 0.11 0.02 -0.06 -0.04 2.10 2.13 1ieqA1 VAL 74 H -0.05 0.70 0.00 -0.55 8.24 8.35 1ieqA1 VAL 74 HA 0.13 -0.04 0.41 -0.75 4.13 3.87 1ieqA1 VAL 74 HB 0.01 0.08 0.16 -0.04 2.12 2.33 1ieqA1 VAL 74 HG13 0.05 0.06 -0.07 -0.04 0.97 0.97 1ieqA1 VAL 74 HG23 -0.28 0.02 -0.07 -0.04 0.95 0.58 1ieqA1 ASP 75 H 0.02 0.73 0.01 -0.55 8.40 8.62 1ieqA1 ASP 75 HA 0.21 0.07 0.44 -0.75 4.63 4.59 1ieqA1 ASP 75 HB2 0.03 0.08 0.15 -0.04 2.71 2.92 1ieqA1 ASP 75 HB3 0.09 -0.05 0.03 -0.04 2.70 2.73 1ieqA1 GLY 76 H -0.11 0.44 -0.47 -0.55 8.43 7.75 1ieqA1 GLY 76 HA2 -0.04 -0.02 0.39 -0.51 4.01 3.83 1ieqA1 GLY 76 HA3 -0.21 0.07 0.31 -0.51 4.01 3.68 1ieqA1 PHE 77 H -0.13 0.47 -0.11 -0.55 8.34 8.02 1ieqA1 PHE 77 HA 0.04 -0.04 0.43 -0.75 4.62 4.29 1ieqA1 PHE 77 HB2 0.12 0.17 0.12 -0.04 3.15 3.51 1ieqA1 PHE 77 HB3 0.08 -0.07 -0.05 -0.04 3.06 2.98 1ieqA1 PHE 77 HD2 0.14 -0.03 -0.12 -0.04 7.28 7.23 1ieqA1 PHE 77 HE2 0.10 -0.01 -0.12 -0.04 7.38 7.31 1ieqA1 PHE 77 HZ 0.05 0.01 -0.03 -0.04 7.32 7.31 1ieqA1 GLN 78 H 0.17 0.62 -0.11 -0.55 8.47 8.61 1ieqA1 GLN 78 HA 0.05 -0.02 0.39 -0.75 4.36 4.02 1ieqA1 GLN 78 HB2 0.03 0.07 0.10 -0.04 2.15 2.31 1ieqA1 GLN 78 HB3 0.10 0.03 0.14 -0.04 2.02 2.25 1ieqA1 GLN 78 HG2 -0.57 0.21 -0.11 -0.04 2.40 1.89 1ieqA1 GLN 78 HG3 -0.37 -0.08 -0.17 -0.04 2.39 1.73 1ieqA1 GLN 78 HE21 -0.14 0.19 0.14 -0.04 6.97 7.13 1ieqA1 GLN 78 HE22 -0.20 0.55 0.23 -0.04 7.69 8.23 1ieqA1 LYS 79 H 0.19 0.69 -0.11 -0.55 8.42 8.63 1ieqA1 LYS 79 HA 0.23 0.04 0.34 -0.75 4.32 4.17 1ieqA1 LYS 79 HB2 0.09 0.13 0.13 -0.04 1.87 2.18 1ieqA1 LYS 79 HB3 0.07 -0.06 -0.06 -0.04 1.79 1.70 1ieqA1 LYS 79 HG2 0.09 -0.02 0.02 -0.04 1.46 1.51 1ieqA1 LYS 79 HG3 0.19 0.10 0.04 -0.04 1.46 1.74 1ieqA1 LYS 79 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1ieqA1 LYS 79 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1ieqA1 LYS 79 HE2 -0.16 -0.00 -0.02 -0.04 2.99 2.76 1ieqA1 LYS 79 HE3 -0.13 0.01 -0.05 -0.04 2.99 2.78 1ieqA1 ALA 80 H 0.10 0.31 -0.43 -0.55 8.40 7.84 1ieqA1 ALA 80 HA 0.05 -0.01 0.44 -0.75 4.34 4.06 1ieqA1 ALA 80 HB3 0.07 0.06 0.17 -0.04 1.41 1.67 1ieqA1 CYS 81 H 0.05 0.40 -0.10 -0.55 8.50 8.31 1ieqA1 CYS 81 HA 0.02 -0.00 0.34 -0.75 4.58 4.19 1ieqA1 CYS 81 HB2 -0.02 0.03 0.10 -0.04 2.97 3.04 1ieqA1 CYS 81 HB3 -0.03 0.26 -0.02 -0.04 2.97 3.14 1ieqA1 MET 82 H 0.03 0.61 -0.20 -0.55 8.47 8.36 1ieqA1 MET 82 HA -0.00 0.08 0.26 -0.75 4.52 4.10 1ieqA1 MET 82 HB2 0.11 0.01 0.04 -0.04 2.15 2.26 1ieqA1 MET 82 HB3 0.07 -0.04 0.04 -0.04 2.03 2.06 1ieqA1 MET 82 HG2 -0.12 0.10 -0.11 -0.04 2.63 2.46 1ieqA1 MET 82 HG3 -0.09 -0.09 -0.08 -0.04 2.56 2.26 1ieqA1 MET 82 HE3 -0.01 -0.01 0.05 -0.04 2.10 2.08 1ieqA1 SER 83 H 0.05 0.31 -0.67 -0.55 8.46 7.61 1ieqA1 SER 83 HA 0.06 0.14 0.69 -0.75 4.49 4.62 1ieqA1 SER 83 HB2 0.04 -0.13 0.13 -0.04 3.95 3.94 1ieqA1 SER 83 HB3 0.05 0.04 0.07 -0.04 3.93 4.04 1ieqA1 THR 84 H 0.07 0.40 -0.31 -0.55 8.28 7.88 1ieqA1 THR 84 HA 0.13 0.04 0.46 -0.75 4.39 4.26 1ieqA1 THR 84 HB 0.32 -0.17 0.17 -0.04 4.32 4.60 1ieqA1 THR 84 HG23 0.14 0.06 0.15 -0.04 1.22 1.54 1ieqA1 ARG 85 H 0.20 0.09 0.17 -0.55 8.46 8.37 1ieqA1 ARG 85 HA 0.08 0.10 0.36 -0.75 4.34 4.13 1ieqA1 ARG 85 HB2 0.10 -0.02 0.17 -0.04 1.90 2.11 1ieqA1 ARG 85 HB3 0.03 -0.07 0.13 -0.04 1.80 1.85 1ieqA1 ARG 85 HG2 0.05 0.06 -0.15 -0.04 1.67 1.59 1ieqA1 ARG 85 HG3 0.05 0.00 0.06 -0.04 1.67 1.74 1ieqA1 ARG 85 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 1ieqA1 ARG 85 HD3 0.04 -0.04 0.04 -0.04 3.22 3.21 1ieqA1 LEU 86 H 0.06 -0.03 -0.20 -0.55 8.37 7.66 1ieqA1 LEU 86 HA 0.17 0.18 0.65 -0.75 4.35 4.60 1ieqA1 LEU 86 HB2 -0.02 -0.04 -0.02 -0.04 1.64 1.52 1ieqA1 LEU 86 HB3 -0.03 0.05 -0.00 -0.04 1.64 1.62 1ieqA1 LEU 86 HG -0.04 -0.13 -0.08 -0.04 1.64 1.35 1ieqA1 LEU 86 HD13 -0.15 0.01 -0.09 -0.04 0.93 0.67 1ieqA1 LEU 86 HD23 0.05 0.04 -0.11 -0.04 0.89 0.83 1ieqA1 GLY 87 H 0.09 -0.03 -0.43 -0.55 8.43 7.51 1ieqA1 GLY 87 HA2 0.05 0.09 0.20 -0.51 4.01 3.85 1ieqA1 GLY 87 HA3 0.09 0.09 0.33 -0.51 4.01 4.00 1ieqA1 ILE 88 H 0.01 -0.07 -0.20 -0.55 8.25 7.43 1ieqA1 ILE 88 HA -0.23 0.14 0.46 -0.75 4.18 3.80 1ieqA1 ILE 88 HB -0.06 -0.03 0.02 -0.04 1.89 1.78 1ieqA1 ILE 88 HG12 0.03 0.08 -0.15 -0.04 1.49 1.41 1ieqA1 ILE 88 HG13 -0.02 -0.18 -0.17 -0.04 1.21 0.81 1ieqA1 ILE 88 HG23 -0.13 0.06 -0.13 -0.04 0.93 0.69 1ieqA1 ILE 88 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 1ieqA1 PRO 89 HA -0.22 -0.03 0.31 -0.51 4.44 3.98 1ieqA1 PRO 89 HB2 -0.40 -0.02 -0.15 -0.04 2.28 1.67 1ieqA1 PRO 89 HB3 -0.32 0.04 0.05 -0.04 2.02 1.75 1ieqA1 PRO 89 HG2 -0.96 -0.06 -0.31 -0.04 2.03 0.65 1ieqA1 PRO 89 HG3 -0.49 0.11 0.04 -0.04 2.03 1.65 1ieqA1 PRO 89 HD2 -1.45 0.00 0.07 -0.04 3.68 2.26 1ieqA1 PRO 89 HD3 -1.06 0.23 0.28 -0.04 3.65 3.05 1ieqA1 MET 90 H -0.10 0.02 0.13 -0.55 8.47 7.97 1ieqA1 MET 90 HA -0.07 0.36 0.66 -0.75 4.52 4.71 1ieqA1 MET 90 HB2 -0.01 -0.12 -0.29 -0.04 2.15 1.68 1ieqA1 MET 90 HB3 -0.03 0.13 -0.11 -0.04 2.03 1.98 1ieqA1 MET 90 HG2 0.06 -0.05 -0.23 -0.04 2.63 2.38 1ieqA1 MET 90 HG3 0.02 0.00 -0.02 -0.04 2.56 2.52 1ieqA1 MET 90 HE3 0.15 0.01 -0.06 -0.04 2.10 2.17 1ieqA1 ILE 91 H -0.00 0.43 0.27 -0.55 8.25 8.40 1ieqA1 ILE 91 HA 0.06 0.19 0.89 -0.75 4.18 4.57 1ieqA1 ILE 91 HB 0.00 0.09 -0.05 -0.04 1.89 1.89 1ieqA1 ILE 91 HG12 0.18 -0.08 -0.34 -0.04 1.49 1.21 1ieqA1 ILE 91 HG13 0.06 0.03 -0.05 -0.04 1.21 1.22 1ieqA1 ILE 91 HG23 0.09 0.03 0.06 -0.04 0.93 1.06 1ieqA1 ILE 91 HD13 -0.12 0.00 -0.12 -0.04 0.88 0.60 1ieqA1 TYR 92 H 0.22 0.21 0.13 -0.55 8.29 8.30 1ieqA1 TYR 92 HA 0.11 0.24 0.86 -0.75 4.56 5.01 1ieqA1 TYR 92 HB2 0.11 0.07 0.01 -0.04 3.06 3.21 1ieqA1 TYR 92 HB3 0.10 -0.09 0.14 -0.04 2.98 3.09 1ieqA1 TYR 92 HD2 0.15 0.02 -0.26 -0.04 7.15 7.01 1ieqA1 TYR 92 HE2 0.29 -0.03 -0.10 -0.04 6.85 6.98 1ieqA1 GLY 93 H -0.10 0.57 0.42 -0.55 8.43 8.77 1ieqA1 GLY 93 HA2 -0.27 0.39 0.99 -0.51 4.01 4.61 1ieqA1 GLY 93 HA3 -0.47 -0.03 0.25 -0.51 4.01 3.25 1ieqA1 ILE 94 H -0.84 0.51 0.33 -0.55 8.25 7.71 1ieqA1 ILE 94 HA 0.10 0.13 0.60 -0.75 4.18 4.26 1ieqA1 ILE 94 HB 0.20 0.10 -0.19 -0.04 1.89 1.96 1ieqA1 ILE 94 HG12 0.06 -0.04 -0.20 -0.04 1.49 1.26 1ieqA1 ILE 94 HG13 0.21 0.10 0.14 -0.04 1.21 1.62 1ieqA1 ILE 94 HG23 -0.09 0.02 -0.20 -0.04 0.93 0.62 1ieqA1 ILE 94 HD13 0.07 -0.00 -0.08 -0.04 0.88 0.83 1ieqA1 ASP 95 H 0.15 0.23 0.07 -0.55 8.40 8.31 1ieqA1 ASP 95 HA -0.06 0.11 0.68 -0.75 4.63 4.61 1ieqA1 ASP 95 HB2 0.03 -0.03 0.18 -0.04 2.71 2.85 1ieqA1 ASP 95 HB3 -0.67 0.03 0.09 -0.04 2.70 2.11 1ieqA1 ALA 96 H -0.13 0.32 -0.01 -0.55 8.40 8.03 1ieqA1 ALA 96 HA -0.02 0.15 0.86 -0.75 4.34 4.58 1ieqA1 ALA 96 HB3 -0.08 0.00 -0.05 -0.04 1.41 1.24 1ieqA1 VAL 97 H -0.03 0.26 -0.23 -0.55 8.24 7.68 1ieqA1 VAL 97 HA -0.09 0.18 0.72 -0.75 4.13 4.19 1ieqA1 VAL 97 HB -0.18 -0.00 0.12 -0.04 2.12 2.02 1ieqA1 VAL 97 HG13 -0.42 -0.03 -0.08 -0.04 0.97 0.40 1ieqA1 VAL 97 HG23 -0.30 0.03 -0.05 -0.04 0.95 0.59 1ieqA1 HIS 98 H 0.22 0.13 -0.12 -0.55 8.41 8.10 1ieqA1 HIS 98 HA -0.01 0.12 0.32 -0.75 4.63 4.31 1ieqA1 HIS 98 HB2 -0.06 0.19 -0.12 -0.04 3.26 3.23 1ieqA1 HIS 98 HB3 -0.09 0.01 -0.09 -0.04 3.20 2.99 1ieqA1 HIS 98 HD2 0.04 -0.23 -0.03 -0.04 6.97 6.71 1ieqA1 HIS 98 HE1 -0.19 0.15 -0.08 -0.04 7.75 7.58 1ieqA1 GLY 99 H 0.05 0.17 -0.12 -0.55 8.43 7.98 1ieqA1 GLY 99 HA2 0.16 0.04 0.29 -0.51 4.01 4.00 1ieqA1 GLY 99 HA3 0.13 0.46 0.85 -0.51 4.01 4.94 1ieqA1 GLN 100 H -0.01 0.20 0.03 -0.55 8.47 8.15 1ieqA1 GLN 100 HA -0.08 0.06 0.49 -0.75 4.36 4.08 1ieqA1 GLN 100 HB2 -0.11 0.09 -0.10 -0.04 2.15 1.99 1ieqA1 GLN 100 HB3 -0.11 -0.02 0.13 -0.04 2.02 1.97 1ieqA1 GLN 100 HG2 -0.30 0.17 0.03 -0.04 2.40 2.25 1ieqA1 GLN 100 HG3 -0.31 -0.19 0.08 -0.04 2.39 1.93 1ieqA1 GLN 100 HE21 -0.25 0.01 -0.05 -0.04 6.97 6.64 1ieqA1 GLN 100 HE22 -0.39 0.08 0.06 -0.04 7.69 7.39 1ieqA1 ASN 101 H 0.01 0.65 -0.27 -0.55 8.53 8.38 1ieqA1 ASN 101 HA -0.05 0.11 0.10 -0.75 4.76 4.18 1ieqA1 ASN 101 HB2 0.25 0.18 0.11 -0.04 2.88 3.37 1ieqA1 ASN 101 HB3 -0.07 0.06 -0.03 -0.04 2.79 2.71 1ieqA1 ASN 101 HD21 0.24 0.25 0.14 -0.04 7.03 7.61 1ieqA1 ASN 101 HD22 0.33 -0.13 -0.33 -0.04 7.74 7.56 1ieqA1 ASN 102 H 0.04 0.10 -0.35 -0.55 8.53 7.77 1ieqA1 ASN 102 HA 0.21 0.01 0.48 -0.75 4.76 4.70 1ieqA1 ASN 102 HB2 0.07 0.01 -0.05 -0.04 2.88 2.87 1ieqA1 ASN 102 HB3 0.30 0.05 -0.12 -0.04 2.79 2.97 1ieqA1 ASN 102 HD21 0.38 -0.11 -0.16 -0.04 7.03 7.11 1ieqA1 ASN 102 HD22 0.23 0.02 -0.09 -0.04 7.74 7.86 1ieqA1 VAL 103 H -0.11 0.33 -0.19 -0.55 8.24 7.73 1ieqA1 VAL 103 HA 0.16 0.05 0.62 -0.75 4.13 4.20 1ieqA1 VAL 103 HB -0.25 0.11 0.10 -0.04 2.12 2.03 1ieqA1 VAL 103 HG13 -0.13 0.04 -0.19 -0.04 0.97 0.65 1ieqA1 VAL 103 HG23 -1.20 -0.03 -0.04 -0.04 0.95 -0.36 1ieqA1 TYR 104 H 0.34 0.13 0.18 -0.55 8.29 8.39 1ieqA1 TYR 104 HA 0.05 0.05 0.46 -0.75 4.56 4.36 1ieqA1 TYR 104 HB2 0.11 -0.09 0.21 -0.04 3.06 3.24 1ieqA1 TYR 104 HB3 0.12 0.15 0.08 -0.04 2.98 3.29 1ieqA1 TYR 104 HD2 0.05 0.12 -0.05 -0.04 7.15 7.23 1ieqA1 TYR 104 HE2 0.01 0.04 -0.15 -0.04 6.85 6.71 1ieqA1 GLY 105 H -0.62 0.04 0.22 -0.55 8.43 7.53 1ieqA1 GLY 105 HA2 -0.41 -0.09 0.36 -0.51 4.01 3.36 1ieqA1 GLY 105 HA3 -0.22 0.15 0.53 -0.51 4.01 3.96 1ieqA1 ALA 106 H -0.14 0.39 -0.37 -0.55 8.40 7.73 1ieqA1 ALA 106 HA -0.09 -0.04 0.49 -0.75 4.34 3.94 1ieqA1 ALA 106 HB3 -0.10 -0.02 -0.05 -0.04 1.41 1.20 1ieqA1 THR 107 H -0.08 -0.00 0.17 -0.55 8.28 7.82 1ieqA1 THR 107 HA -0.24 0.09 0.42 -0.75 4.39 3.91 1ieqA1 THR 107 HB -0.19 -0.04 0.08 -0.04 4.32 4.13 1ieqA1 THR 107 HG23 -0.80 0.02 -0.35 -0.04 1.22 0.04 1ieqA1 ILE 108 H -0.29 0.10 0.16 -0.55 8.25 7.66 1ieqA1 ILE 108 HA -0.34 0.31 0.96 -0.75 4.18 4.36 1ieqA1 ILE 108 HB -0.20 -0.36 0.24 -0.04 1.89 1.53 1ieqA1 ILE 108 HG12 -0.19 0.11 -0.04 -0.04 1.49 1.33 1ieqA1 ILE 108 HG13 -0.14 -0.06 -0.08 -0.04 1.21 0.89 1ieqA1 ILE 108 HG23 -0.43 0.07 -0.05 -0.04 0.93 0.48 1ieqA1 ILE 108 HD13 -0.20 0.03 -0.27 -0.04 0.88 0.40 1ieqA1 PHE 109 H -0.00 0.46 0.08 -0.55 8.34 8.33 1ieqA1 PHE 109 HA -0.06 0.04 0.57 -0.75 4.62 4.42 1ieqA1 PHE 109 HB2 -0.04 -0.05 -0.12 -0.04 3.15 2.89 1ieqA1 PHE 109 HB3 -0.03 0.10 0.04 -0.04 3.06 3.14 1ieqA1 PHE 109 HD2 -0.08 0.06 -0.20 -0.04 7.28 7.02 1ieqA1 PHE 109 HE2 -0.08 -0.04 -0.07 -0.04 7.38 7.14 1ieqA1 PHE 109 HZ -0.12 -0.06 -0.04 -0.04 7.32 7.06 1ieqA1 PRO 110 HA 0.11 0.28 0.38 -0.51 4.44 4.69 1ieqA1 PRO 110 HB2 0.12 -0.05 -0.11 -0.04 2.28 2.20 1ieqA1 PRO 110 HB3 0.14 -0.00 -0.05 -0.04 2.02 2.07 1ieqA1 PRO 110 HG2 0.10 -0.02 -0.32 -0.04 2.03 1.75 1ieqA1 PRO 110 HG3 0.08 0.34 0.12 -0.04 2.03 2.54 1ieqA1 PRO 110 HD2 0.20 -0.00 0.12 -0.04 3.68 3.97 1ieqA1 PRO 110 HD3 0.13 0.03 0.25 -0.04 3.65 4.02 1ieqA1 HIS 111 H 0.15 0.36 0.23 -0.55 8.41 8.61 1ieqA1 HIS 111 HA 0.04 0.10 0.46 -0.75 4.63 4.49 1ieqA1 HIS 111 HB2 -0.01 -0.03 0.20 -0.04 3.26 3.38 1ieqA1 HIS 111 HB3 0.09 0.05 0.11 -0.04 3.20 3.40 1ieqA1 HIS 111 HD2 -0.28 0.04 0.06 -0.04 6.97 6.74 1ieqA1 HIS 111 HE1 -0.40 -0.13 -0.10 -0.04 7.75 7.08 1ieqA1 ASN 112 H 0.09 0.13 0.20 -0.55 8.53 8.40 1ieqA1 ASN 112 HA -0.00 0.05 0.31 -0.75 4.76 4.36 1ieqA1 ASN 112 HB2 -0.27 -0.02 -0.09 -0.04 2.88 2.46 1ieqA1 ASN 112 HB3 -0.72 -0.08 -0.38 -0.04 2.79 1.57 1ieqA1 ASN 112 HD21 -0.40 -0.16 0.18 -0.04 7.03 6.61 1ieqA1 ASN 112 HD22 -0.58 0.42 0.17 -0.04 7.74 7.72 1ieqA1 VAL 113 H -0.04 0.44 -0.10 -0.55 8.24 7.98 1ieqA1 VAL 113 HA -0.20 0.21 0.39 -0.75 4.13 3.78 1ieqA1 VAL 113 HB -0.11 0.07 0.16 -0.04 2.12 2.20 1ieqA1 VAL 113 HG13 -0.09 0.00 -0.06 -0.04 0.97 0.78 1ieqA1 VAL 113 HG23 -0.67 -0.02 -0.12 -0.04 0.95 0.11 1ieqA1 GLY 114 H -0.13 0.21 -0.27 -0.55 8.43 7.70 1ieqA1 GLY 114 HA2 -0.82 0.11 0.43 -0.51 4.01 3.22 1ieqA1 GLY 114 HA3 -0.03 0.04 0.20 -0.51 4.01 3.72 1ieqA1 LEU 115 H 0.01 0.33 -0.27 -0.55 8.37 7.90 1ieqA1 LEU 115 HA 0.04 0.07 0.39 -0.75 4.35 4.10 1ieqA1 LEU 115 HB2 0.23 0.09 0.09 -0.04 1.64 2.01 1ieqA1 LEU 115 HB3 0.10 -0.12 0.02 -0.04 1.64 1.60 1ieqA1 LEU 115 HG 0.10 0.24 -0.26 -0.04 1.64 1.67 1ieqA1 LEU 115 HD13 0.10 -0.04 -0.05 -0.04 0.93 0.90 1ieqA1 LEU 115 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 1ieqA1 GLY 116 H -0.00 0.48 -0.22 -0.55 8.43 8.13 1ieqA1 GLY 116 HA2 -0.01 -0.06 0.52 -0.51 4.01 3.96 1ieqA1 GLY 116 HA3 0.02 0.25 0.39 -0.51 4.01 4.16 1ieqA1 ALA 117 H -0.12 0.30 -0.24 -0.55 8.40 7.79 1ieqA1 ALA 117 HA 0.05 0.23 0.48 -0.75 4.34 4.35 1ieqA1 ALA 117 HB3 0.10 0.01 0.14 -0.04 1.41 1.62 1ieqA1 THR 118 H 0.02 0.16 -0.69 -0.55 8.28 7.22 1ieqA1 THR 118 HA 0.06 0.30 0.50 -0.75 4.39 4.50 1ieqA1 THR 118 HB 0.02 -0.10 0.01 -0.04 4.32 4.22 1ieqA1 THR 118 HG23 0.05 0.04 -0.26 -0.04 1.22 1.02 1ieqA1 ARG 119 H 0.01 0.35 -0.24 -0.55 8.46 8.03 1ieqA1 ARG 119 HA -0.01 -0.03 0.29 -0.75 4.34 3.84 1ieqA1 ARG 119 HB2 0.02 0.25 -0.10 -0.04 1.90 2.03 1ieqA1 ARG 119 HB3 0.01 -0.13 0.21 -0.04 1.80 1.85 1ieqA1 ARG 119 HG2 0.04 0.18 -0.26 -0.04 1.67 1.59 1ieqA1 ARG 119 HG3 0.03 -0.04 -0.05 -0.04 1.67 1.57 1ieqA1 ARG 119 HD2 0.01 -0.13 0.05 -0.04 3.22 3.11 1ieqA1 ARG 119 HD3 0.01 0.18 0.09 -0.04 3.22 3.46 1ieqA1 ASP 120 H -0.01 0.12 -0.51 -0.55 8.40 7.45 1ieqA1 ASP 120 HA 0.01 0.23 0.90 -0.75 4.63 5.02 1ieqA1 ASP 120 HB2 0.02 0.29 -0.09 -0.04 2.71 2.88 1ieqA1 ASP 120 HB3 0.00 -0.05 0.12 -0.04 2.70 2.73 1ieqA1 PRO 121 HA -0.08 0.06 0.43 -0.51 4.44 4.34 1ieqA1 PRO 121 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 1ieqA1 PRO 121 HB3 -0.06 0.23 0.07 -0.04 2.02 2.22 1ieqA1 PRO 121 HG2 -0.04 0.05 0.01 -0.04 2.03 2.02 1ieqA1 PRO 121 HG3 -0.07 0.01 -0.18 -0.04 2.03 1.75 1ieqA1 PRO 121 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 1ieqA1 PRO 121 HD3 -0.02 0.36 -0.45 -0.04 3.65 3.50 1ieqA1 TYR 122 H 0.12 0.19 -0.17 -0.55 8.29 7.87 1ieqA1 TYR 122 HA -0.05 0.11 0.40 -0.75 4.56 4.27 1ieqA1 TYR 122 HB2 -0.03 0.04 0.07 -0.04 3.06 3.10 1ieqA1 TYR 122 HB3 -0.03 0.01 0.01 -0.04 2.98 2.94 1ieqA1 TYR 122 HD2 -0.02 0.01 -0.03 -0.04 7.15 7.06 1ieqA1 TYR 122 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.78 1ieqA1 LEU 123 H -0.00 0.16 -0.35 -0.55 8.37 7.64 1ieqA1 LEU 123 HA -0.20 0.05 0.40 -0.75 4.35 3.85 1ieqA1 LEU 123 HB2 -0.03 -0.00 0.06 -0.04 1.64 1.63 1ieqA1 LEU 123 HB3 -0.04 0.24 0.14 -0.04 1.64 1.95 1ieqA1 LEU 123 HG -0.05 -0.02 -0.30 -0.04 1.64 1.23 1ieqA1 LEU 123 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 1ieqA1 LEU 123 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1ieqA1 VAL 124 H -0.08 0.42 -0.12 -0.55 8.24 7.91 1ieqA1 VAL 124 HA -0.11 0.02 0.35 -0.75 4.13 3.64 1ieqA1 VAL 124 HB -0.12 0.10 0.11 -0.04 2.12 2.17 1ieqA1 VAL 124 HG13 -0.10 -0.00 -0.05 -0.04 0.97 0.78 1ieqA1 VAL 124 HG23 -0.08 0.05 0.01 -0.04 0.95 0.88 1ieqA1 LYS 125 H -0.12 0.54 -0.29 -0.55 8.42 7.99 1ieqA1 LYS 125 HA -0.10 0.09 0.21 -0.75 4.32 3.76 1ieqA1 LYS 125 HB2 -0.03 -0.00 0.04 -0.04 1.87 1.83 1ieqA1 LYS 125 HB3 -0.11 0.09 0.11 -0.04 1.79 1.84 1ieqA1 LYS 125 HG2 -0.07 -0.05 -0.25 -0.04 1.46 1.05 1ieqA1 LYS 125 HG3 -0.04 0.08 -0.01 -0.04 1.46 1.45 1ieqA1 LYS 125 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.66 1ieqA1 LYS 125 HD3 0.17 -0.04 -0.04 -0.04 1.68 1.73 1ieqA1 LYS 125 HE2 0.04 -0.01 -0.11 -0.04 2.99 2.87 1ieqA1 LYS 125 HE3 0.01 0.02 -0.22 -0.04 2.99 2.75 1ieqA1 ARG 126 H -0.31 0.50 -0.28 -0.55 8.46 7.81 1ieqA1 ARG 126 HA -0.22 0.02 0.46 -0.75 4.34 3.85 1ieqA1 ARG 126 HB2 -0.32 0.17 0.23 -0.04 1.90 1.94 1ieqA1 ARG 126 HB3 -0.20 -0.09 0.00 -0.04 1.80 1.47 1ieqA1 ARG 126 HG2 -0.24 -0.06 0.04 -0.04 1.67 1.37 1ieqA1 ARG 126 HG3 -0.55 0.01 0.03 -0.04 1.67 1.11 1ieqA1 ARG 126 HD2 -0.72 -0.04 -0.04 -0.04 3.22 2.38 1ieqA1 ARG 126 HD3 -0.98 0.09 -0.11 -0.04 3.22 2.18 1ieqA1 ILE 127 H -0.24 0.52 -0.16 -0.55 8.25 7.82 1ieqA1 ILE 127 HA -0.55 -0.04 0.43 -0.75 4.18 3.26 1ieqA1 ILE 127 HB -0.31 0.19 0.14 -0.04 1.89 1.88 1ieqA1 ILE 127 HG12 -0.33 -0.09 -0.05 -0.04 1.49 0.98 1ieqA1 ILE 127 HG13 -0.19 0.19 -0.02 -0.04 1.21 1.15 1ieqA1 ILE 127 HG23 -1.16 -0.02 -0.14 -0.04 0.93 -0.43 1ieqA1 ILE 127 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 1ieqA1 GLY 128 H -0.21 0.56 -0.21 -0.55 8.43 8.01 1ieqA1 GLY 128 HA2 -0.18 -0.05 0.36 -0.51 4.01 3.62 1ieqA1 GLY 128 HA3 -0.13 0.15 0.33 -0.51 4.01 3.85 1ieqA1 GLU 129 H -0.17 0.31 -0.39 -0.55 8.60 7.80 1ieqA1 GLU 129 HA -0.09 0.38 0.53 -0.75 4.29 4.36 1ieqA1 GLU 129 HB2 -0.12 -0.00 0.14 -0.04 2.09 2.06 1ieqA1 GLU 129 HB3 -0.07 -0.03 0.11 -0.04 1.99 1.96 1ieqA1 GLU 129 HG2 -0.07 0.09 0.13 -0.04 2.34 2.45 1ieqA1 GLU 129 HG3 -0.13 0.26 0.22 -0.04 2.34 2.65 1ieqA1 ALA 130 H -0.24 0.48 -0.05 -0.55 8.40 8.03 1ieqA1 ALA 130 HA -0.46 0.03 0.47 -0.75 4.34 3.63 1ieqA1 ALA 130 HB3 -0.39 0.00 0.12 -0.04 1.41 1.10 1ieqA1 THR 131 H -0.27 0.72 -0.14 -0.55 8.28 8.05 1ieqA1 THR 131 HA -0.05 -0.12 0.38 -0.75 4.39 3.85 1ieqA1 THR 131 HB -0.17 0.17 0.08 -0.04 4.32 4.36 1ieqA1 THR 131 HG23 -0.08 -0.03 -0.21 -0.04 1.22 0.86 1ieqA1 ALA 132 H -0.11 0.55 -0.26 -0.55 8.40 8.02 1ieqA1 ALA 132 HA -0.06 -0.05 0.35 -0.75 4.34 3.83 1ieqA1 ALA 132 HB3 -0.06 0.06 0.25 -0.04 1.41 1.62 1ieqA1 LEU 133 H -0.08 0.51 -0.17 -0.55 8.37 8.08 1ieqA1 LEU 133 HA -0.00 0.10 0.42 -0.75 4.35 4.11 1ieqA1 LEU 133 HB2 -0.05 0.09 0.22 -0.04 1.64 1.85 1ieqA1 LEU 133 HB3 0.10 -0.12 0.05 -0.04 1.64 1.62 1ieqA1 LEU 133 HG -0.03 0.26 0.15 -0.04 1.64 1.98 1ieqA1 LEU 133 HD13 0.05 -0.05 0.01 -0.04 0.93 0.90 1ieqA1 LEU 133 HD23 0.02 -0.01 0.08 -0.04 0.89 0.94 1ieqA1 GLU 134 H -0.03 0.55 -0.19 -0.55 8.60 8.38 1ieqA1 GLU 134 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1ieqA1 GLU 134 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 1ieqA1 GLU 134 HB3 -0.01 -0.13 0.09 -0.04 1.99 1.90 1ieqA1 GLU 134 HG2 0.14 0.09 -0.28 -0.04 2.34 2.25 1ieqA1 GLU 134 HG3 0.23 0.19 0.07 -0.04 2.34 2.78 1ieqA1 VAL 135 H -0.05 0.60 -0.24 -0.55 8.24 7.99 1ieqA1 VAL 135 HA -0.13 -0.06 0.55 -0.75 4.13 3.74 1ieqA1 VAL 135 HB -0.06 0.23 0.08 -0.04 2.12 2.33 1ieqA1 VAL 135 HG13 -0.06 0.05 -0.30 -0.04 0.97 0.61 1ieqA1 VAL 135 HG23 -0.09 -0.00 -0.09 -0.04 0.95 0.73 1ieqA1 ARG 136 H -0.03 0.68 -0.03 -0.55 8.46 8.53 1ieqA1 ARG 136 HA -0.01 0.21 0.43 -0.75 4.34 4.21 1ieqA1 ARG 136 HB2 -0.01 0.09 0.13 -0.04 1.90 2.07 1ieqA1 ARG 136 HB3 0.00 -0.10 0.07 -0.04 1.80 1.72 1ieqA1 ARG 136 HG2 -0.02 -0.02 -0.11 -0.04 1.67 1.48 1ieqA1 ARG 136 HG3 -0.01 -0.03 -0.13 -0.04 1.67 1.46 1ieqA1 ARG 136 HD2 0.00 -0.08 0.09 -0.04 3.22 3.19 1ieqA1 ARG 136 HD3 0.00 0.07 -0.06 -0.04 3.22 3.19 1ieqA1 ALA 137 H -0.02 0.25 -0.55 -0.55 8.40 7.53 1ieqA1 ALA 137 HA 0.01 -0.04 0.15 -0.75 4.34 3.71 1ieqA1 ALA 137 HB3 -0.01 0.06 0.10 -0.04 1.41 1.53 1ieqA1 THR 138 H -0.07 0.43 -0.59 -0.55 8.28 7.51 1ieqA1 THR 138 HA 0.05 0.15 0.87 -0.75 4.39 4.71 1ieqA1 THR 138 HB -0.20 -0.12 0.15 -0.04 4.32 4.11 1ieqA1 THR 138 HG23 -0.36 0.01 -0.02 -0.04 1.22 0.81 1ieqA1 GLY 139 H 0.00 0.46 -0.41 -0.55 8.43 7.94 1ieqA1 GLY 139 HA2 0.03 0.07 0.31 -0.51 4.01 3.90 1ieqA1 GLY 139 HA3 0.04 -0.02 0.44 -0.51 4.01 3.95 1ieqA1 ILE 140 H -0.03 0.23 -0.28 -0.55 8.25 7.62 1ieqA1 ILE 140 HA 0.03 0.07 0.65 -0.75 4.18 4.17 1ieqA1 ILE 140 HB -0.05 0.02 -0.05 -0.04 1.89 1.77 1ieqA1 ILE 140 HG12 -0.26 -0.01 -0.16 -0.04 1.49 1.03 1ieqA1 ILE 140 HG13 -0.05 0.08 -0.25 -0.04 1.21 0.94 1ieqA1 ILE 140 HG23 0.13 -0.05 -0.17 -0.04 0.93 0.80 1ieqA1 ILE 140 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.74 1ieqA1 GLN 141 H 0.12 0.16 0.23 -0.55 8.47 8.44 1ieqA1 GLN 141 HA 0.03 0.29 0.94 -0.75 4.36 4.87 1ieqA1 GLN 141 HB2 0.06 -0.07 0.08 -0.04 2.15 2.18 1ieqA1 GLN 141 HB3 0.02 0.10 0.17 -0.04 2.02 2.27 1ieqA1 GLN 141 HG2 0.01 0.13 -0.05 -0.04 2.40 2.45 1ieqA1 GLN 141 HG3 0.03 0.02 -0.47 -0.04 2.39 1.93 1ieqA1 GLN 141 HE21 0.04 -0.05 0.07 -0.04 6.97 6.99 1ieqA1 GLN 141 HE22 -0.01 0.15 0.01 -0.04 7.69 7.80 1ieqA1 TYR 142 H 0.10 0.19 0.10 -0.55 8.29 8.13 1ieqA1 TYR 142 HA -0.08 0.25 0.94 -0.75 4.56 4.92 1ieqA1 TYR 142 HB2 0.00 0.06 -0.31 -0.04 3.06 2.78 1ieqA1 TYR 142 HB3 -0.05 0.12 -0.17 -0.04 2.98 2.84 1ieqA1 TYR 142 HD2 -0.00 0.15 -0.24 -0.04 7.15 7.02 1ieqA1 TYR 142 HE2 0.23 0.06 -0.33 -0.04 6.85 6.77 1ieqA1 ALA 143 H 0.06 0.77 0.24 -0.55 8.40 8.93 1ieqA1 ALA 143 HA -0.42 0.21 1.14 -0.75 4.34 4.52 1ieqA1 ALA 143 HB3 -0.11 0.02 0.02 -0.04 1.41 1.30 1ieqA1 PHE 144 H -0.50 0.44 0.17 -0.55 8.34 7.90 1ieqA1 PHE 144 HA -0.22 0.15 0.37 -0.75 4.62 4.16 1ieqA1 PHE 144 HB2 -0.21 -0.11 0.07 -0.04 3.15 2.86 1ieqA1 PHE 144 HB3 -0.16 -0.03 0.04 -0.04 3.06 2.87 1ieqA1 PHE 144 HD2 -0.23 -0.00 -0.29 -0.04 7.28 6.72 1ieqA1 PHE 144 HE2 -0.15 0.04 -0.27 -0.04 7.38 6.96 1ieqA1 PHE 144 HZ -0.05 0.04 -0.21 -0.04 7.32 7.07 1ieqA1 ALA 145 H -0.03 0.80 0.01 -0.55 8.40 8.63 1ieqA1 ALA 145 HA -0.08 -0.03 0.63 -0.75 4.34 4.11 1ieqA1 ALA 145 HB3 -0.07 -0.01 -0.11 -0.04 1.41 1.18 1ieqA1 PRO 146 HA -0.06 0.03 0.46 -0.51 4.44 4.35 1ieqA1 PRO 146 HB2 0.09 0.11 -0.06 -0.04 2.28 2.38 1ieqA1 PRO 146 HB3 0.05 0.05 0.06 -0.04 2.02 2.13 1ieqA1 PRO 146 HG2 -0.01 -0.05 -0.02 -0.04 2.03 1.90 1ieqA1 PRO 146 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1ieqA1 PRO 146 HD2 -0.02 0.03 0.17 -0.04 3.68 3.82 1ieqA1 PRO 146 HD3 -0.01 0.11 0.15 -0.04 3.65 3.86 1ieqA1 CYS 147 H -0.13 0.20 0.23 -0.55 8.50 8.24 1ieqA1 CYS 147 HA -0.15 0.11 0.73 -0.75 4.58 4.52 1ieqA1 CYS 147 HB2 -0.12 -0.03 0.15 -0.04 2.97 2.92 1ieqA1 CYS 147 HB3 -0.16 0.15 0.35 -0.04 2.97 3.27 1ieqA1 ILE 148 H -0.08 0.46 0.27 -0.55 8.25 8.35 1ieqA1 ILE 148 HA 0.04 0.26 0.97 -0.75 4.18 4.70 1ieqA1 ILE 148 HB -0.12 -0.06 0.09 -0.04 1.89 1.75 1ieqA1 ILE 148 HG12 -0.32 0.03 0.01 -0.04 1.49 1.17 1ieqA1 ILE 148 HG13 -0.42 -0.08 -0.21 -0.04 1.21 0.46 1ieqA1 ILE 148 HG23 -0.03 0.04 -0.16 -0.04 0.93 0.75 1ieqA1 ILE 148 HD13 -1.08 -0.02 -0.20 -0.04 0.88 -0.46 1ieqA1 ALA 149 H 0.08 0.12 -0.31 -0.55 8.40 7.74 1ieqA1 ALA 149 HA 0.15 -0.05 0.43 -0.75 4.34 4.12 1ieqA1 ALA 149 HB3 0.32 -0.03 -0.07 -0.04 1.41 1.60 1ieqA1 VAL 150 H 0.18 -0.01 0.03 -0.55 8.24 7.89 1ieqA1 VAL 150 HA 0.10 0.31 0.81 -0.75 4.13 4.60 1ieqA1 VAL 150 HB 0.11 -0.13 0.06 -0.04 2.12 2.11 1ieqA1 VAL 150 HG13 0.00 0.01 -0.26 -0.04 0.97 0.68 1ieqA1 VAL 150 HG23 0.05 0.08 -0.08 -0.04 0.95 0.96 1ieqA1 CYS 151 H 0.17 0.25 -0.10 -0.55 8.50 8.27 1ieqA1 CYS 151 HA 0.14 0.03 0.50 -0.75 4.58 4.50 1ieqA1 CYS 151 HB2 0.48 -0.05 0.00 -0.04 2.97 3.36 1ieqA1 CYS 151 HB3 0.18 0.12 0.05 -0.04 2.97 3.28 1ieqA1 ARG 152 H 0.04 0.49 0.37 -0.55 8.46 8.81 1ieqA1 ARG 152 HA 0.07 0.19 0.93 -0.75 4.34 4.77 1ieqA1 ARG 152 HB2 0.04 0.02 0.17 -0.04 1.90 2.10 1ieqA1 ARG 152 HB3 0.05 -0.09 0.18 -0.04 1.80 1.90 1ieqA1 ARG 152 HG2 0.06 0.12 -0.27 -0.04 1.67 1.54 1ieqA1 ARG 152 HG3 0.18 -0.04 -0.02 -0.04 1.67 1.76 1ieqA1 ARG 152 HD2 -0.06 -0.06 -0.01 -0.04 3.22 3.05 1ieqA1 ARG 152 HD3 0.03 -0.07 0.04 -0.04 3.22 3.18 1ieqA1 ASP 153 H 0.11 0.12 -0.10 -0.55 8.40 7.98 1ieqA1 ASP 153 HA 0.07 0.17 0.69 -0.75 4.63 4.81 1ieqA1 ASP 153 HB2 0.02 0.08 -0.29 -0.04 2.71 2.47 1ieqA1 ASP 153 HB3 0.04 -0.07 -0.01 -0.04 2.70 2.62 1ieqA1 PRO 154 HA 0.14 0.07 0.36 -0.51 4.44 4.49 1ieqA1 PRO 154 HB2 0.15 0.05 -0.04 -0.04 2.28 2.40 1ieqA1 PRO 154 HB3 0.16 0.11 0.08 -0.04 2.02 2.33 1ieqA1 PRO 154 HG2 0.32 0.05 0.05 -0.04 2.03 2.41 1ieqA1 PRO 154 HG3 0.15 0.06 0.07 -0.04 2.03 2.27 1ieqA1 PRO 154 HD2 0.05 0.10 0.12 -0.04 3.68 3.91 1ieqA1 PRO 154 HD3 0.11 0.16 0.09 -0.04 3.65 3.97 1ieqA1 ARG 155 H 0.05 0.02 -0.48 -0.55 8.46 7.50 1ieqA1 ARG 155 HA 0.02 0.14 0.44 -0.75 4.34 4.17 1ieqA1 ARG 155 HB2 0.02 -0.02 -0.10 -0.04 1.90 1.77 1ieqA1 ARG 155 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 1ieqA1 ARG 155 HG2 -0.05 0.18 0.16 -0.04 1.67 1.92 1ieqA1 ARG 155 HG3 -0.07 -0.15 -0.01 -0.04 1.67 1.41 1ieqA1 ARG 155 HD2 -0.04 -0.04 0.06 -0.04 3.22 3.16 1ieqA1 ARG 155 HD3 -0.10 0.04 0.06 -0.04 3.22 3.18 1ieqA1 TRP 156 H 0.27 0.39 -0.44 -0.55 7.97 7.64 1ieqA1 TRP 156 HA -0.03 0.35 0.63 -0.75 4.62 4.81 1ieqA1 TRP 156 HB2 -0.01 -0.00 0.11 -0.04 3.23 3.29 1ieqA1 TRP 156 HB3 -0.01 -0.02 0.10 -0.04 3.23 3.27 1ieqA1 TRP 156 HD1 -0.02 0.18 -0.02 -0.04 7.22 7.31 1ieqA1 TRP 156 HE1 0.00 -0.15 -0.02 -0.04 10.20 9.99 1ieqA1 TRP 156 HE3 -0.01 0.05 -0.16 -0.04 7.59 7.43 1ieqA1 TRP 156 HZ2 -0.02 -0.07 -0.07 -0.04 7.44 7.23 1ieqA1 TRP 156 HZ3 -0.01 0.03 -0.28 -0.04 7.13 6.83 1ieqA1 TRP 156 HH2 0.04 -0.05 -0.24 -0.04 7.19 6.90 1ieqA1 GLY 157 H 0.02 0.13 0.11 -0.55 8.43 8.14 1ieqA1 GLY 157 HA2 -0.20 0.29 0.01 -0.51 4.01 3.60 1ieqA1 GLY 157 HA3 -0.21 0.09 0.14 -0.51 4.01 3.52 1ieqA1 ARG 158 H -1.74 0.02 -0.60 -0.55 8.46 5.58 1ieqA1 ARG 158 HA -0.94 0.25 0.92 -0.75 4.34 3.83 1ieqA1 ARG 158 HB2 -3.44 0.03 -0.07 -0.04 1.90 -1.62 1ieqA1 ARG 158 HB3 -0.96 0.03 0.11 -0.04 1.80 0.94 1ieqA1 ARG 158 HG2 -0.50 -0.04 -0.14 -0.04 1.67 0.96 1ieqA1 ARG 158 HG3 -0.93 -0.04 -0.11 -0.04 1.67 0.55 1ieqA1 ARG 158 HD2 0.07 -0.07 -0.00 -0.04 3.22 3.18 1ieqA1 ARG 158 HD3 0.07 0.02 -0.03 -0.04 3.22 3.24 1ieqA1 CYS 159 H -0.35 0.67 -0.19 -0.55 8.50 8.08 1ieqA1 CYS 159 HA 0.07 -0.06 0.29 -0.75 4.58 4.12 1ieqA1 CYS 159 HB2 0.15 0.17 0.14 -0.04 2.97 3.39 1ieqA1 CYS 159 HB3 0.08 0.14 0.01 -0.04 2.97 3.16 1ieqA1 TYR 160 H -0.24 0.09 -0.40 -0.55 8.29 7.19 1ieqA1 TYR 160 HA -0.10 0.22 0.59 -0.75 4.56 4.52 1ieqA1 TYR 160 HB2 -0.13 -0.06 0.18 -0.04 3.06 3.02 1ieqA1 TYR 160 HB3 -0.08 0.08 0.22 -0.04 2.98 3.16 1ieqA1 TYR 160 HD2 -0.39 -0.03 -0.16 -0.04 7.15 6.53 1ieqA1 TYR 160 HE2 -0.63 0.11 0.03 -0.04 6.85 6.32 1ieqA1 GLU 161 H -0.55 0.58 -0.30 -0.55 8.60 7.77 1ieqA1 GLU 161 HA -0.18 0.07 0.73 -0.75 4.29 4.16 1ieqA1 GLU 161 HB2 -0.39 0.08 0.10 -0.04 2.09 1.84 1ieqA1 GLU 161 HB3 -0.22 -0.05 0.21 -0.04 1.99 1.89 1ieqA1 GLU 161 HG2 -0.30 0.07 -0.00 -0.04 2.34 2.06 1ieqA1 GLU 161 HG3 -1.04 -0.04 0.04 -0.04 2.34 1.26 1ieqA1 SER 162 H -0.13 0.39 -0.44 -0.55 8.46 7.74 1ieqA1 SER 162 HA -0.11 0.22 0.88 -0.75 4.49 4.72 1ieqA1 SER 162 HB2 0.18 -0.15 -0.11 -0.04 3.95 3.82 1ieqA1 SER 162 HB3 0.07 0.18 0.11 -0.04 3.93 4.25 1ieqA1 TYR 163 H -0.11 0.22 0.11 -0.55 8.29 7.96 1ieqA1 TYR 163 HA -0.07 0.19 0.11 -0.75 4.56 4.03 1ieqA1 TYR 163 HB2 -0.03 -0.08 0.02 -0.04 3.06 2.93 1ieqA1 TYR 163 HB3 -0.05 0.01 -0.05 -0.04 2.98 2.85 1ieqA1 TYR 163 HD2 -0.04 0.03 0.03 -0.04 7.15 7.13 1ieqA1 TYR 163 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 1ieqA1 SER 164 H 0.09 0.14 -0.16 -0.55 8.46 7.99 1ieqA1 SER 164 HA 0.01 0.18 0.34 -0.75 4.49 4.27 1ieqA1 SER 164 HB2 0.03 0.28 0.02 -0.04 3.95 4.24 1ieqA1 SER 164 HB3 0.05 -0.10 -0.15 -0.04 3.93 3.69 1ieqA1 GLU 165 H 0.05 0.46 0.27 -0.55 8.60 8.83 1ieqA1 GLU 165 HA 0.06 0.27 0.62 -0.75 4.29 4.49 1ieqA1 GLU 165 HB2 0.06 -0.04 0.21 -0.04 2.09 2.28 1ieqA1 GLU 165 HB3 0.08 0.03 0.16 -0.04 1.99 2.22 1ieqA1 GLU 165 HG2 0.07 0.23 0.22 -0.04 2.34 2.82 1ieqA1 GLU 165 HG3 0.05 -0.04 -0.17 -0.04 2.34 2.15 1ieqA1 ASP 166 H 0.03 0.13 -0.10 -0.55 8.40 7.92 1ieqA1 ASP 166 HA -0.00 0.18 0.86 -0.75 4.63 4.91 1ieqA1 ASP 166 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 1ieqA1 ASP 166 HB3 0.02 0.04 0.19 -0.04 2.70 2.91 1ieqA1 ARG 167 H -0.02 0.29 0.11 -0.55 8.46 8.29 1ieqA1 ARG 167 HA 0.00 0.05 0.31 -0.75 4.34 3.95 1ieqA1 ARG 167 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.83 1ieqA1 ARG 167 HB3 -0.04 0.30 0.22 -0.04 1.80 2.24 1ieqA1 ARG 167 HG2 -0.05 0.22 0.23 -0.04 1.67 2.02 1ieqA1 ARG 167 HG3 -0.03 -0.16 0.21 -0.04 1.67 1.65 1ieqA1 ARG 167 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 1ieqA1 ARG 167 HD3 -0.02 0.01 -0.13 -0.04 3.22 3.04 1ieqA1 ARG 168 H -0.01 0.10 -0.24 -0.55 8.46 7.76 1ieqA1 ARG 168 HA -0.01 0.07 0.35 -0.75 4.34 3.99 1ieqA1 ARG 168 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.85 1ieqA1 ARG 168 HB3 -0.01 0.08 -0.01 -0.04 1.80 1.82 1ieqA1 ARG 168 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 1ieqA1 ARG 168 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.61 1ieqA1 ARG 168 HD2 -0.01 0.05 -0.00 -0.04 3.22 3.22 1ieqA1 ARG 168 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 1ieqA1 ILE 169 H -0.00 0.34 -0.28 -0.55 8.25 7.76 1ieqA1 ILE 169 HA -0.03 0.11 0.53 -0.75 4.18 4.04 1ieqA1 ILE 169 HB 0.01 0.03 0.10 -0.04 1.89 1.99 1ieqA1 ILE 169 HG12 -0.00 0.06 0.01 -0.04 1.49 1.52 1ieqA1 ILE 169 HG13 0.00 -0.14 0.01 -0.04 1.21 1.04 1ieqA1 ILE 169 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 1ieqA1 ILE 169 HD13 0.02 0.03 0.05 -0.04 0.88 0.94 1ieqA1 VAL 170 H 0.01 0.30 -0.07 -0.55 8.24 7.94 1ieqA1 VAL 170 HA 0.01 0.03 0.35 -0.75 4.13 3.77 1ieqA1 VAL 170 HB 0.03 0.03 0.05 -0.04 2.12 2.19 1ieqA1 VAL 170 HG13 0.12 0.04 -0.11 -0.04 0.97 0.97 1ieqA1 VAL 170 HG23 0.11 -0.01 -0.08 -0.04 0.95 0.93 1ieqA1 GLN 171 H -0.03 0.70 -0.21 -0.55 8.47 8.38 1ieqA1 GLN 171 HA -0.04 -0.04 0.37 -0.75 4.36 3.89 1ieqA1 GLN 171 HB2 -0.03 0.15 0.08 -0.04 2.15 2.31 1ieqA1 GLN 171 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.89 1ieqA1 GLN 171 HG2 -0.01 -0.17 -0.14 -0.04 2.40 2.04 1ieqA1 GLN 171 HG3 -0.01 0.41 -0.11 -0.04 2.39 2.63 1ieqA1 GLN 171 HE21 0.00 0.02 -0.08 -0.04 6.97 6.87 1ieqA1 GLN 171 HE22 0.00 0.01 -0.16 -0.04 7.69 7.50 1ieqA1 SER 172 H -0.06 0.37 -0.21 -0.55 8.46 8.01 1ieqA1 SER 172 HA -0.06 0.03 0.38 -0.75 4.49 4.08 1ieqA1 SER 172 HB2 -0.06 -0.06 0.09 -0.04 3.95 3.88 1ieqA1 SER 172 HB3 -0.05 0.07 0.17 -0.04 3.93 4.08 1ieqA1 MET 173 H -0.23 0.46 -0.29 -0.55 8.47 7.86 1ieqA1 MET 173 HA -0.31 0.02 0.49 -0.75 4.52 3.97 1ieqA1 MET 173 HB2 -1.06 0.07 0.08 -0.04 2.15 1.20 1ieqA1 MET 173 HB3 -1.62 -0.07 0.13 -0.04 2.03 0.43 1ieqA1 MET 173 HG2 -0.34 0.21 -0.01 -0.04 2.63 2.46 1ieqA1 MET 173 HG3 -0.69 -0.04 -0.08 -0.04 2.56 1.71 1ieqA1 MET 173 HE3 -0.10 -0.01 -0.21 -0.04 2.10 1.74 1ieqA1 THR 174 H -0.14 0.54 -0.60 -0.55 8.28 7.54 1ieqA1 THR 174 HA -0.07 0.02 0.48 -0.75 4.39 4.07 1ieqA1 THR 174 HB -0.05 -0.08 0.11 -0.04 4.32 4.26 1ieqA1 THR 174 HG23 -0.07 0.04 0.10 -0.04 1.22 1.25 1ieqA1 GLU 175 H -0.12 0.22 -0.68 -0.55 8.60 7.48 1ieqA1 GLU 175 HA -0.05 0.10 0.39 -0.75 4.29 3.98 1ieqA1 GLU 175 HB2 -0.08 0.04 0.06 -0.04 2.09 2.07 1ieqA1 GLU 175 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 1ieqA1 GLU 175 HG2 -0.05 0.14 0.05 -0.04 2.34 2.44 1ieqA1 GLU 175 HG3 -0.02 -0.10 -0.05 -0.04 2.34 2.14 1ieqA1 LEU 176 H -0.08 0.32 -0.53 -0.55 8.37 7.53 1ieqA1 LEU 176 HA -0.08 0.07 0.29 -0.75 4.35 3.87 1ieqA1 LEU 176 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 1ieqA1 LEU 176 HB3 -0.00 0.00 0.03 -0.04 1.64 1.63 1ieqA1 LEU 176 HG -0.06 -0.04 -0.06 -0.04 1.64 1.44 1ieqA1 LEU 176 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.81 1ieqA1 LEU 176 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 1ieqA1 ILE 177 H -0.03 0.38 -0.24 -0.55 8.25 7.80 1ieqA1 ILE 177 HA -0.02 -0.01 0.42 -0.75 4.18 3.82 1ieqA1 ILE 177 HB -0.02 0.20 0.15 -0.04 1.89 2.18 1ieqA1 ILE 177 HG12 -0.01 -0.05 0.11 -0.04 1.49 1.50 1ieqA1 ILE 177 HG13 -0.02 -0.08 0.13 -0.04 1.21 1.20 1ieqA1 ILE 177 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 1ieqA1 ILE 177 HD13 -0.02 -0.00 0.07 -0.04 0.88 0.88 1ieqA1 PRO 178 HA -0.00 0.29 0.26 -0.51 4.44 4.48 1ieqA1 PRO 178 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.16 1ieqA1 PRO 178 HB3 -0.04 -0.03 -0.04 -0.04 2.02 1.87 1ieqA1 PRO 178 HG2 -0.04 -0.03 0.04 -0.04 2.03 1.96 1ieqA1 PRO 178 HG3 -0.05 0.13 0.05 -0.04 2.03 2.11 1ieqA1 PRO 178 HD2 -0.04 0.25 -0.11 -0.04 3.68 3.73 1ieqA1 PRO 178 HD3 -0.03 0.18 0.14 -0.04 3.65 3.90 1ieqA1 GLY 179 H -0.04 0.29 -0.58 -0.55 8.43 7.55 1ieqA1 GLY 179 HA2 -0.05 -0.02 0.41 -0.51 4.01 3.84 1ieqA1 GLY 179 HA3 -0.08 0.10 0.32 -0.51 4.01 3.85 1ieqA1 LEU 180 H -0.05 0.56 0.06 -0.55 8.37 8.39 1ieqA1 LEU 180 HA -0.06 0.13 0.52 -0.75 4.35 4.19 1ieqA1 LEU 180 HB2 -0.03 0.05 0.20 -0.04 1.64 1.82 1ieqA1 LEU 180 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 1ieqA1 LEU 180 HG -0.07 0.00 0.09 -0.04 1.64 1.62 1ieqA1 LEU 180 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.70 1ieqA1 LEU 180 HD23 -0.08 0.03 0.02 -0.04 0.89 0.82 1ieqA1 GLN 181 H -0.00 0.71 0.09 -0.55 8.47 8.71 1ieqA1 GLN 181 HA -0.03 0.13 0.94 -0.75 4.36 4.64 1ieqA1 GLN 181 HB2 0.07 0.10 0.05 -0.04 2.15 2.33 1ieqA1 GLN 181 HB3 0.00 0.08 0.24 -0.04 2.02 2.30 1ieqA1 GLN 181 HG2 -0.00 0.25 0.27 -0.04 2.40 2.87 1ieqA1 GLN 181 HG3 0.01 -0.06 0.17 -0.04 2.39 2.47 1ieqA1 GLN 181 HE21 0.09 0.33 0.10 -0.04 6.97 7.45 1ieqA1 GLN 181 HE22 0.08 0.09 -0.06 -0.04 7.69 7.76 1ieqA1 GLY 182 H 0.02 0.29 -0.25 -0.55 8.43 7.95 1ieqA1 GLY 182 HA2 0.04 -0.00 0.40 -0.51 4.01 3.94 1ieqA1 GLY 182 HA3 0.11 0.03 0.79 -0.51 4.01 4.43 1ieqA1 ASP 183 H 0.04 0.01 0.12 -0.55 8.40 8.02 1ieqA1 ASP 183 HA -0.09 0.03 0.47 -0.75 4.63 4.29 1ieqA1 ASP 183 HB2 -0.03 -0.06 0.06 -0.04 2.71 2.63 1ieqA1 ASP 183 HB3 -0.09 0.10 0.01 -0.04 2.70 2.67 1ieqA1 VAL 184 H -0.35 0.08 0.14 -0.55 8.24 7.55 1ieqA1 VAL 184 HA -1.65 0.14 0.52 -0.75 4.13 2.38 1ieqA1 VAL 184 HB -1.68 -0.03 -0.01 -0.04 2.12 0.36 1ieqA1 VAL 184 HG13 -0.94 -0.00 -0.20 -0.04 0.97 -0.21 1ieqA1 VAL 184 HG23 -0.37 0.04 -0.09 -0.04 0.95 0.49 1ieqA1 PRO 185 HA -0.10 0.05 0.39 -0.51 4.44 4.27 1ieqA1 PRO 185 HB2 0.02 -0.19 0.07 -0.04 2.28 2.14 1ieqA1 PRO 185 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 1ieqA1 PRO 185 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1ieqA1 PRO 185 HG3 -0.05 0.09 0.08 -0.04 2.03 2.10 1ieqA1 PRO 185 HD2 -0.51 0.10 0.17 -0.04 3.68 3.40 1ieqA1 PRO 185 HD3 -1.23 0.26 0.19 -0.04 3.65 2.83 1ieqA1 LYS 186 H -0.02 0.09 0.16 -0.55 8.42 8.08 1ieqA1 LYS 186 HA -0.02 0.19 0.42 -0.75 4.32 4.16 1ieqA1 LYS 186 HB2 -0.02 0.00 0.12 -0.04 1.87 1.93 1ieqA1 LYS 186 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.76 1ieqA1 LYS 186 HG2 -0.00 0.01 -0.09 -0.04 1.46 1.33 1ieqA1 LYS 186 HG3 -0.01 0.06 0.10 -0.04 1.46 1.56 1ieqA1 LYS 186 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.61 1ieqA1 LYS 186 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1ieqA1 LYS 186 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1ieqA1 LYS 186 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1ieqA1 ASP 187 H 0.02 -0.06 -0.22 -0.55 8.40 7.59 1ieqA1 ASP 187 HA 0.01 0.10 0.50 -0.75 4.63 4.49 1ieqA1 ASP 187 HB2 0.01 0.03 -0.04 -0.04 2.71 2.66 1ieqA1 ASP 187 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 1ieqA1 PHE 188 H 0.14 -0.10 -0.25 -0.55 8.34 7.58 1ieqA1 PHE 188 HA -0.05 -0.12 0.29 -0.75 4.62 3.99 1ieqA1 PHE 188 HB2 -0.15 0.00 -0.04 -0.04 3.15 2.92 1ieqA1 PHE 188 HB3 -0.09 0.08 -0.17 -0.04 3.06 2.84 1ieqA1 PHE 188 HD2 -0.08 -0.05 -0.15 -0.04 7.28 6.97 1ieqA1 PHE 188 HE2 0.04 0.03 -0.19 -0.04 7.38 7.22 1ieqA1 PHE 188 HZ 0.07 0.45 -0.15 -0.04 7.32 7.64 1ieqA1 THR 189 H -0.66 0.07 0.08 -0.55 8.28 7.22 1ieqA1 THR 189 HA -0.20 0.14 0.76 -0.75 4.39 4.34 1ieqA1 THR 189 HB -0.32 -0.05 0.11 -0.04 4.32 4.02 1ieqA1 THR 189 HG23 -0.14 0.06 -0.10 -0.04 1.22 1.00 1ieqA1 SER 190 H -0.12 0.09 0.17 -0.55 8.46 8.05 1ieqA1 SER 190 HA 0.00 0.16 0.34 -0.75 4.49 4.24 1ieqA1 SER 190 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 1ieqA1 SER 190 HB3 -0.03 -0.04 0.11 -0.04 3.93 3.93 1ieqA1 GLY 191 H 0.09 0.47 0.21 -0.55 8.43 8.66 1ieqA1 GLY 191 HA2 0.15 -0.14 0.32 -0.51 4.01 3.83 1ieqA1 GLY 191 HA3 0.01 0.44 0.78 -0.51 4.01 4.73 1ieqA1 MET 192 H -0.26 0.44 -0.07 -0.55 8.47 8.04 1ieqA1 MET 192 HA -0.05 0.03 0.57 -0.75 4.52 4.32 1ieqA1 MET 192 HB2 -0.61 0.04 0.11 -0.04 2.15 1.65 1ieqA1 MET 192 HB3 0.01 0.08 0.07 -0.04 2.03 2.15 1ieqA1 MET 192 HG2 -0.23 0.06 -0.04 -0.04 2.63 2.38 1ieqA1 MET 192 HG3 -0.22 -0.15 0.05 -0.04 2.56 2.20 1ieqA1 MET 192 HE3 -0.02 -0.02 0.03 -0.04 2.10 2.05 1ieqA1 PRO 193 HA 0.20 0.26 0.40 -0.51 4.44 4.78 1ieqA1 PRO 193 HB2 0.06 -0.01 -0.05 -0.04 2.28 2.24 1ieqA1 PRO 193 HB3 0.02 0.02 0.18 -0.04 2.02 2.20 1ieqA1 PRO 193 HG2 -0.01 0.03 -0.06 -0.04 2.03 1.95 1ieqA1 PRO 193 HG3 -0.12 0.01 -0.17 -0.04 2.03 1.71 1ieqA1 PRO 193 HD2 0.06 0.04 0.15 -0.04 3.68 3.89 1ieqA1 PRO 193 HD3 -0.04 0.08 0.15 -0.04 3.65 3.80 1ieqA1 PHE 194 H 0.16 0.30 0.18 -0.55 8.34 8.43 1ieqA1 PHE 194 HA 0.06 0.05 0.53 -0.75 4.62 4.50 1ieqA1 PHE 194 HB2 0.00 0.04 -0.28 -0.04 3.15 2.87 1ieqA1 PHE 194 HB3 -0.16 0.10 -0.06 -0.04 3.06 2.90 1ieqA1 PHE 194 HD2 -0.04 0.05 -0.20 -0.04 7.28 7.05 1ieqA1 PHE 194 HE2 -0.04 -0.03 -0.26 -0.04 7.38 7.01 1ieqA1 PHE 194 HZ -0.04 -0.07 -0.07 -0.04 7.32 7.11 1ieqA1 VAL 195 H -0.99 0.31 0.00 -0.55 8.24 7.01 1ieqA1 VAL 195 HA -0.33 0.20 0.64 -0.75 4.13 3.89 1ieqA1 VAL 195 HB -0.20 -0.05 -0.00 -0.04 2.12 1.83 1ieqA1 VAL 195 HG13 -0.12 -0.00 -0.17 -0.04 0.97 0.64 1ieqA1 VAL 195 HG23 -0.10 -0.02 -0.24 -0.04 0.95 0.55 1ieqA1 ALA 196 H -0.28 0.76 0.28 -0.55 8.40 8.61 1ieqA1 ALA 196 HA -0.28 0.02 0.42 -0.75 4.34 3.74 1ieqA1 ALA 196 HB3 0.02 -0.03 0.11 -0.04 1.41 1.47 1ieqA1 GLY 197 H -0.10 0.20 0.01 -0.55 8.43 7.99 1ieqA1 GLY 197 HA2 -0.05 0.25 0.33 -0.51 4.01 4.04 1ieqA1 GLY 197 HA3 -0.02 -0.06 0.46 -0.51 4.01 3.88 1ieqA1 LYS 198 H -0.00 0.12 0.16 -0.55 8.42 8.14 1ieqA1 LYS 198 HA -0.01 0.26 0.44 -0.75 4.32 4.26 1ieqA1 LYS 198 HB2 0.01 0.04 0.17 -0.04 1.87 2.05 1ieqA1 LYS 198 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 1ieqA1 LYS 198 HG2 0.01 -0.09 0.08 -0.04 1.46 1.42 1ieqA1 LYS 198 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.28 1ieqA1 LYS 198 HD2 0.03 0.05 0.03 -0.04 1.69 1.75 1ieqA1 LYS 198 HD3 0.02 0.04 0.04 -0.04 1.68 1.74 1ieqA1 LYS 198 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1ieqA1 LYS 198 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1ieqA1 ASN 199 H -0.01 -0.01 -0.52 -0.55 8.53 7.44 1ieqA1 ASN 199 HA -0.00 0.19 0.85 -0.75 4.76 5.04 1ieqA1 ASN 199 HB2 -0.00 -0.01 -0.02 -0.04 2.88 2.80 1ieqA1 ASN 199 HB3 0.00 -0.02 0.13 -0.04 2.79 2.86 1ieqA1 ASN 199 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.92 1ieqA1 ASN 199 HD22 0.01 0.02 -0.04 -0.04 7.74 7.68 1ieqA1 LYS 200 H -0.03 0.49 -0.10 -0.55 8.42 8.23 1ieqA1 LYS 200 HA -0.03 0.17 0.86 -0.75 4.32 4.57 1ieqA1 LYS 200 HB2 -0.07 -0.17 0.12 -0.04 1.87 1.71 1ieqA1 LYS 200 HB3 -0.05 0.18 0.27 -0.04 1.79 2.16 1ieqA1 LYS 200 HG2 -0.02 -0.23 -0.33 -0.04 1.46 0.84 1ieqA1 LYS 200 HG3 -0.02 0.03 -0.15 -0.04 1.46 1.28 1ieqA1 LYS 200 HD2 -0.02 0.18 -0.34 -0.04 1.69 1.46 1ieqA1 LYS 200 HD3 -0.03 0.12 0.04 -0.04 1.68 1.78 1ieqA1 LYS 200 HE2 -0.00 -0.13 -0.08 -0.04 2.99 2.74 1ieqA1 LYS 200 HE3 0.01 -0.10 -0.08 -0.04 2.99 2.78 1ieqA1 VAL 201 H -0.03 0.66 0.32 -0.55 8.24 8.64 1ieqA1 VAL 201 HA -0.01 0.30 1.02 -0.75 4.13 4.68 1ieqA1 VAL 201 HB 0.02 -0.05 -0.29 -0.04 2.12 1.77 1ieqA1 VAL 201 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.64 1ieqA1 VAL 201 HG23 -0.02 -0.00 -0.17 -0.04 0.95 0.71 1ieqA1 ALA 202 H 0.02 0.55 0.39 -0.55 8.40 8.82 1ieqA1 ALA 202 HA -0.03 0.12 0.66 -0.75 4.34 4.33 1ieqA1 ALA 202 HB3 -0.15 -0.02 0.14 -0.04 1.41 1.34 1ieqA1 ALA 203 H 0.02 0.04 0.34 -0.55 8.40 8.26 1ieqA1 ALA 203 HA 0.07 0.25 1.01 -0.75 4.34 4.92 1ieqA1 ALA 203 HB3 0.02 0.02 0.23 -0.04 1.41 1.64 1ieqA1 CYS 204 H 0.04 0.85 0.24 -0.55 8.50 9.08 1ieqA1 CYS 204 HA 0.08 0.27 0.62 -0.75 4.58 4.80 1ieqA1 CYS 204 HB2 0.39 0.11 -0.36 -0.04 2.97 3.07 1ieqA1 CYS 204 HB3 0.14 -0.13 -0.01 -0.04 2.97 2.93 1ieqA1 ALA 205 H -0.01 0.53 0.22 -0.55 8.40 8.60 1ieqA1 ALA 205 HA -0.06 0.30 0.67 -0.75 4.34 4.49 1ieqA1 ALA 205 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.39 1ieqA1 LYS 206 H -0.10 0.50 0.38 -0.55 8.42 8.65 1ieqA1 LYS 206 HA 0.07 0.14 0.85 -0.75 4.32 4.63 1ieqA1 LYS 206 HB2 -0.74 -0.08 -0.01 -0.04 1.87 1.00 1ieqA1 LYS 206 HB3 -0.19 0.04 -0.29 -0.04 1.79 1.31 1ieqA1 LYS 206 HG2 -0.25 0.20 -0.18 -0.04 1.46 1.19 1ieqA1 LYS 206 HG3 -0.75 -0.14 -0.19 -0.04 1.46 0.34 1ieqA1 LYS 206 HD2 -0.44 -0.11 -0.11 -0.04 1.69 0.98 1ieqA1 LYS 206 HD3 -0.17 0.07 -0.22 -0.04 1.68 1.32 1ieqA1 LYS 206 HE2 -0.18 0.12 -0.02 -0.04 2.99 2.87 1ieqA1 LYS 206 HE3 -0.17 -0.14 -0.03 -0.04 2.99 2.61 1ieqA1 HIS 207 H 0.30 0.03 0.02 -0.55 8.41 8.21 1ieqA1 HIS 207 HA 0.12 0.30 0.33 -0.75 4.63 4.63 1ieqA1 HIS 207 HB2 0.10 -0.14 0.04 -0.04 3.26 3.22 1ieqA1 HIS 207 HB3 0.04 0.11 -0.35 -0.04 3.20 2.96 1ieqA1 HIS 207 HD2 -0.03 0.11 -0.14 -0.04 6.97 6.86 1ieqA1 HIS 207 HE1 0.08 0.05 -0.07 -0.04 7.75 7.77 1ieqA1 PHE 208 H 0.24 0.74 0.22 -0.55 8.34 8.99 1ieqA1 PHE 208 HA -0.24 -0.04 0.41 -0.75 4.62 4.00 1ieqA1 PHE 208 HB2 -0.32 0.10 0.04 -0.04 3.15 2.94 1ieqA1 PHE 208 HB3 -0.17 -0.01 0.06 -0.04 3.06 2.90 1ieqA1 PHE 208 HD2 -0.96 -0.02 -0.13 -0.04 7.28 6.13 1ieqA1 PHE 208 HE2 -0.20 -0.04 -0.27 -0.04 7.38 6.83 1ieqA1 PHE 208 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 1ieqA1 VAL 209 H -0.33 0.27 0.12 -0.55 8.24 7.75 1ieqA1 VAL 209 HA -0.25 0.12 0.44 -0.75 4.13 3.69 1ieqA1 VAL 209 HB -2.17 0.04 0.01 -0.04 2.12 -0.04 1ieqA1 VAL 209 HG13 -0.82 0.02 -0.16 -0.04 0.97 -0.04 1ieqA1 VAL 209 HG23 -0.35 0.02 -0.11 -0.04 0.95 0.47 1ieqA1 GLY 210 H -0.13 0.24 0.11 -0.55 8.43 8.10 1ieqA1 GLY 210 HA2 -0.79 0.04 0.31 -0.51 4.01 3.06 1ieqA1 GLY 210 HA3 -0.53 0.18 0.47 -0.51 4.01 3.62 1ieqA1 ASP 211 H -0.09 0.24 -0.15 -0.55 8.40 7.85 1ieqA1 ASP 211 HA -0.19 0.09 0.28 -0.75 4.63 4.05 1ieqA1 ASP 211 HB2 0.11 -0.04 0.03 -0.04 2.71 2.77 1ieqA1 ASP 211 HB3 0.07 0.06 0.03 -0.04 2.70 2.81 1ieqA1 GLY 212 H -0.22 0.02 -0.47 -0.55 8.43 7.22 1ieqA1 GLY 212 HA2 -1.31 0.13 0.52 -0.51 4.01 2.85 1ieqA1 GLY 212 HA3 -0.15 0.01 -0.08 -0.51 4.01 3.28 1ieqA1 GLY 213 H -0.46 0.48 -0.50 -0.55 8.43 7.42 1ieqA1 GLY 213 HA2 -0.08 0.19 0.90 -0.51 4.01 4.51 1ieqA1 GLY 213 HA3 -0.21 -0.01 0.27 -0.51 4.01 3.55 1ieqA1 THR 214 H -0.44 0.09 -0.22 -0.55 8.28 7.17 1ieqA1 THR 214 HA -0.13 0.19 0.25 -0.75 4.39 3.94 1ieqA1 THR 214 HB -0.12 -0.01 -0.07 -0.04 4.32 4.07 1ieqA1 THR 214 HG23 -0.23 -0.02 -0.25 -0.04 1.22 0.68 1ieqA1 VAL 215 H -0.06 0.45 0.31 -0.55 8.24 8.39 1ieqA1 VAL 215 HA -0.03 0.09 0.52 -0.75 4.13 3.95 1ieqA1 VAL 215 HB -0.02 0.03 0.17 -0.04 2.12 2.26 1ieqA1 VAL 215 HG13 -0.03 0.08 0.21 -0.04 0.97 1.19 1ieqA1 VAL 215 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 1ieqA1 ASP 216 H -0.02 0.22 0.18 -0.55 8.40 8.23 1ieqA1 ASP 216 HA -0.01 0.09 0.28 -0.75 4.63 4.23 1ieqA1 ASP 216 HB2 -0.01 0.13 -0.12 -0.04 2.71 2.67 1ieqA1 ASP 216 HB3 -0.01 0.02 0.12 -0.04 2.70 2.79 1ieqA1 GLY 217 H -0.05 0.35 -0.85 -0.55 8.43 7.33 1ieqA1 GLY 217 HA2 -0.13 0.01 0.06 -0.51 4.01 3.43 1ieqA1 GLY 217 HA3 0.07 0.01 0.18 -0.51 4.01 3.76 1ieqA1 ILE 218 H -0.03 0.51 -0.43 -0.55 8.25 7.76 1ieqA1 ILE 218 HA 0.08 0.07 0.45 -0.75 4.18 4.02 1ieqA1 ILE 218 HB -0.01 -0.09 0.07 -0.04 1.89 1.82 1ieqA1 ILE 218 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 1ieqA1 ILE 218 HG13 -0.00 0.12 -0.07 -0.04 1.21 1.22 1ieqA1 ILE 218 HG23 0.03 0.04 -0.07 -0.04 0.93 0.88 1ieqA1 ILE 218 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.79 1ieqA1 ASN 219 H 0.20 0.14 0.19 -0.55 8.53 8.50 1ieqA1 ASN 219 HA 0.39 0.03 0.35 -0.75 4.76 4.78 1ieqA1 ASN 219 HB2 0.31 0.00 0.07 -0.04 2.88 3.22 1ieqA1 ASN 219 HB3 0.16 0.03 0.08 -0.04 2.79 3.02 1ieqA1 ASN 219 HD21 0.20 0.02 0.00 -0.04 7.03 7.21 1ieqA1 ASN 219 HD22 0.11 -0.08 0.01 -0.04 7.74 7.74 1ieqA1 GLU 220 H 0.22 0.09 0.13 -0.55 8.60 8.50 1ieqA1 GLU 220 HA 0.16 -0.12 0.25 -0.75 4.29 3.83 1ieqA1 GLU 220 HB2 0.04 0.25 -0.12 -0.04 2.09 2.22 1ieqA1 GLU 220 HB3 0.05 0.09 0.06 -0.04 1.99 2.15 1ieqA1 GLU 220 HG2 0.27 -0.08 0.01 -0.04 2.34 2.50 1ieqA1 GLU 220 HG3 0.13 -0.14 -0.24 -0.04 2.34 2.04 1ieqA1 ASN 221 H -0.00 0.23 -0.68 -0.55 8.53 7.53 1ieqA1 ASN 221 HA 0.02 0.20 0.47 -0.75 4.76 4.69 1ieqA1 ASN 221 HB2 -0.00 0.11 -0.14 -0.04 2.88 2.81 1ieqA1 ASN 221 HB3 -0.04 -0.03 0.11 -0.04 2.79 2.79 1ieqA1 ASN 221 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 1ieqA1 ASN 221 HD22 0.01 0.07 -0.09 -0.04 7.74 7.69 1ieqA1 ASN 222 H -0.02 0.15 0.15 -0.55 8.53 8.27 1ieqA1 ASN 222 HA 0.01 0.14 0.81 -0.75 4.76 4.96 1ieqA1 ASN 222 HB2 -0.00 0.08 0.00 -0.04 2.88 2.92 1ieqA1 ASN 222 HB3 -0.01 0.00 0.11 -0.04 2.79 2.84 1ieqA1 ASN 222 HD21 -0.04 -0.02 -0.13 -0.04 7.03 6.80 1ieqA1 ASN 222 HD22 -0.02 0.07 -0.07 -0.04 7.74 7.67 1ieqA1 THR 223 H 0.03 0.72 0.26 -0.55 8.28 8.74 1ieqA1 THR 223 HA -0.04 0.25 0.85 -0.75 4.39 4.69 1ieqA1 THR 223 HB 0.07 0.01 0.29 -0.04 4.32 4.66 1ieqA1 THR 223 HG23 -0.10 0.04 -0.13 -0.04 1.22 0.99 1ieqA1 ILE 224 H 0.02 0.28 0.10 -0.55 8.25 8.10 1ieqA1 ILE 224 HA 0.02 0.05 0.87 -0.75 4.18 4.37 1ieqA1 ILE 224 HB 0.00 0.04 0.19 -0.04 1.89 2.08 1ieqA1 ILE 224 HG12 -0.03 -0.03 -0.11 -0.04 1.49 1.27 1ieqA1 ILE 224 HG13 -0.01 -0.06 -0.22 -0.04 1.21 0.88 1ieqA1 ILE 224 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1ieqA1 ILE 224 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.82 1ieqA1 ILE 225 H 0.17 0.34 0.17 -0.55 8.25 8.38 1ieqA1 ILE 225 HA 0.09 0.08 0.61 -0.75 4.18 4.22 1ieqA1 ILE 225 HB 0.14 0.14 -0.29 -0.04 1.89 1.84 1ieqA1 ILE 225 HG12 0.12 0.02 -0.03 -0.04 1.49 1.56 1ieqA1 ILE 225 HG13 0.08 0.01 0.13 -0.04 1.21 1.39 1ieqA1 ILE 225 HG23 0.29 0.02 -0.19 -0.04 0.93 1.01 1ieqA1 ILE 225 HD13 0.08 0.01 -0.16 -0.04 0.88 0.77 1ieqA1 ASN 226 H 0.09 0.13 0.15 -0.55 8.53 8.36 1ieqA1 ASN 226 HA 0.11 0.17 0.48 -0.75 4.76 4.76 1ieqA1 ASN 226 HB2 0.07 -0.00 0.19 -0.04 2.88 3.09 1ieqA1 ASN 226 HB3 0.04 0.12 0.16 -0.04 2.79 3.07 1ieqA1 ASN 226 HD21 0.03 0.07 0.04 -0.04 7.03 7.13 1ieqA1 ASN 226 HD22 0.03 0.10 0.07 -0.04 7.74 7.90 1ieqA1 ARG 227 H 0.20 0.21 0.18 -0.55 8.46 8.50 1ieqA1 ARG 227 HA 0.37 0.11 0.39 -0.75 4.34 4.46 1ieqA1 ARG 227 HB2 0.38 0.06 0.13 -0.04 1.90 2.42 1ieqA1 ARG 227 HB3 0.14 0.01 0.09 -0.04 1.80 1.99 1ieqA1 ARG 227 HG2 0.02 0.01 -0.15 -0.04 1.67 1.51 1ieqA1 ARG 227 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 1ieqA1 ARG 227 HD2 0.18 0.01 -0.01 -0.04 3.22 3.36 1ieqA1 ARG 227 HD3 0.10 0.00 -0.02 -0.04 3.22 3.26 1ieqA1 GLU 228 H 0.08 0.05 -0.25 -0.55 8.60 7.93 1ieqA1 GLU 228 HA 0.01 0.16 0.39 -0.75 4.29 4.10 1ieqA1 GLU 228 HB2 0.03 -0.06 0.04 -0.04 2.09 2.06 1ieqA1 GLU 228 HB3 0.01 0.10 0.01 -0.04 1.99 2.07 1ieqA1 GLU 228 HG2 0.04 -0.12 0.05 -0.04 2.34 2.27 1ieqA1 GLU 228 HG3 0.02 0.06 0.02 -0.04 2.34 2.41 1ieqA1 GLY 229 H 0.05 0.09 -0.22 -0.55 8.43 7.81 1ieqA1 GLY 229 HA2 -0.02 0.11 0.41 -0.51 4.01 4.00 1ieqA1 GLY 229 HA3 0.02 0.07 0.26 -0.51 4.01 3.85 1ieqA1 LEU 230 H 0.03 0.45 -0.21 -0.55 8.37 8.09 1ieqA1 LEU 230 HA 0.04 -0.02 0.37 -0.75 4.35 3.99 1ieqA1 LEU 230 HB2 -0.25 0.10 -0.00 -0.04 1.64 1.45 1ieqA1 LEU 230 HB3 -0.38 0.10 0.05 -0.04 1.64 1.37 1ieqA1 LEU 230 HG -2.01 0.03 -0.08 -0.04 1.64 -0.46 1ieqA1 LEU 230 HD13 -0.65 -0.01 -0.25 -0.04 0.93 -0.01 1ieqA1 LEU 230 HD23 -0.56 -0.02 -0.09 -0.04 0.89 0.19 1ieqA1 MET 231 H -0.10 0.41 -0.39 -0.55 8.47 7.85 1ieqA1 MET 231 HA -0.12 0.01 0.49 -0.75 4.52 4.15 1ieqA1 MET 231 HB2 -0.06 0.11 0.08 -0.04 2.15 2.23 1ieqA1 MET 231 HB3 -0.06 0.01 0.02 -0.04 2.03 1.95 1ieqA1 MET 231 HG2 -0.21 0.06 0.06 -0.04 2.63 2.50 1ieqA1 MET 231 HG3 -0.14 -0.02 -0.01 -0.04 2.56 2.34 1ieqA1 MET 231 HE3 -0.52 0.01 -0.05 -0.04 2.10 1.50 1ieqA1 ASN 232 H -0.05 0.25 -0.14 -0.55 8.53 8.04 1ieqA1 ASN 232 HA -0.03 0.12 0.61 -0.75 4.76 4.71 1ieqA1 ASN 232 HB2 -0.02 0.03 0.08 -0.04 2.88 2.93 1ieqA1 ASN 232 HB3 -0.04 -0.07 0.16 -0.04 2.79 2.79 1ieqA1 ASN 232 HD21 -0.03 0.00 -0.05 -0.04 7.03 6.91 1ieqA1 ASN 232 HD22 -0.04 -0.05 -0.07 -0.04 7.74 7.54 1ieqA1 ILE 233 H -0.13 0.47 -0.05 -0.55 8.25 8.00 1ieqA1 ILE 233 HA -0.13 0.18 0.98 -0.75 4.18 4.45 1ieqA1 ILE 233 HB -0.55 0.01 0.13 -0.04 1.89 1.44 1ieqA1 ILE 233 HG12 -0.12 0.03 -0.05 -0.04 1.49 1.31 1ieqA1 ILE 233 HG13 -0.12 -0.07 -0.06 -0.04 1.21 0.92 1ieqA1 ILE 233 HG23 -0.41 -0.01 -0.12 -0.04 0.93 0.35 1ieqA1 ILE 233 HD13 -0.10 -0.01 -0.01 -0.04 0.88 0.72 1ieqA1 HIS 234 H -0.21 0.26 0.15 -0.55 8.41 8.07 1ieqA1 HIS 234 HA -0.00 0.18 0.74 -0.75 4.63 4.79 1ieqA1 HIS 234 HB2 -0.17 0.16 0.12 -0.04 3.26 3.32 1ieqA1 HIS 234 HB3 -0.08 -0.27 0.15 -0.04 3.20 2.96 1ieqA1 HIS 234 HD2 -0.05 -0.09 -0.05 -0.04 6.97 6.73 1ieqA1 HIS 234 HE1 -0.05 0.03 -0.07 -0.04 7.75 7.62 1ieqA1 MET 235 H -0.00 0.24 -0.08 -0.55 8.47 8.08 1ieqA1 MET 235 HA 0.22 0.08 0.70 -0.75 4.52 4.76 1ieqA1 MET 235 HB2 -0.10 -0.03 -0.03 -0.04 2.15 1.95 1ieqA1 MET 235 HB3 0.01 0.20 0.12 -0.04 2.03 2.31 1ieqA1 MET 235 HG2 0.10 0.01 -0.07 -0.04 2.63 2.63 1ieqA1 MET 235 HG3 0.25 0.00 -0.16 -0.04 2.56 2.61 1ieqA1 MET 235 HE3 -0.37 -0.01 -0.11 -0.04 2.10 1.57 1ieqA1 PRO 236 HA 0.07 0.06 0.34 -0.51 4.44 4.40 1ieqA1 PRO 236 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.18 1ieqA1 PRO 236 HB3 0.02 0.04 -0.01 -0.04 2.02 2.02 1ieqA1 PRO 236 HG2 -0.01 0.22 -0.10 -0.04 2.03 2.10 1ieqA1 PRO 236 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 1ieqA1 PRO 236 HD2 0.01 0.14 -0.61 -0.04 3.68 3.18 1ieqA1 PRO 236 HD3 0.00 0.22 -0.21 -0.04 3.65 3.62 1ieqA1 ALA 237 H 0.02 0.19 -0.21 -0.55 8.40 7.85 1ieqA1 ALA 237 HA -0.03 0.04 0.33 -0.75 4.34 3.92 1ieqA1 ALA 237 HB3 -0.10 0.03 -0.07 -0.04 1.41 1.23 1ieqA1 TYR 238 H 0.13 0.37 -0.36 -0.55 8.29 7.88 1ieqA1 TYR 238 HA 0.01 0.01 0.43 -0.75 4.56 4.27 1ieqA1 TYR 238 HB2 0.13 0.27 0.13 -0.04 3.06 3.55 1ieqA1 TYR 238 HB3 0.07 0.02 -0.04 -0.04 2.98 2.99 1ieqA1 TYR 238 HD2 0.02 0.11 0.04 -0.04 7.15 7.28 1ieqA1 TYR 238 HE2 0.03 0.03 -0.16 -0.04 6.85 6.71 1ieqA1 LYS 239 H 0.14 0.50 -0.07 -0.55 8.42 8.43 1ieqA1 LYS 239 HA 0.07 0.08 0.44 -0.75 4.32 4.16 1ieqA1 LYS 239 HB2 0.09 -0.05 0.07 -0.04 1.87 1.94 1ieqA1 LYS 239 HB3 0.07 0.17 0.15 -0.04 1.79 2.14 1ieqA1 LYS 239 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 1ieqA1 LYS 239 HG3 0.04 -0.00 -0.22 -0.04 1.46 1.24 1ieqA1 LYS 239 HD2 0.03 -0.00 0.11 -0.04 1.69 1.79 1ieqA1 LYS 239 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1ieqA1 LYS 239 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1ieqA1 LYS 239 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1ieqA1 ASN 240 H 0.03 0.26 -0.26 -0.55 8.53 8.02 1ieqA1 ASN 240 HA 0.02 0.05 0.43 -0.75 4.76 4.50 1ieqA1 ASN 240 HB2 -0.03 0.17 0.17 -0.04 2.88 3.15 1ieqA1 ASN 240 HB3 -0.02 0.02 0.02 -0.04 2.79 2.77 1ieqA1 ASN 240 HD21 -0.01 -0.06 -0.08 -0.04 7.03 6.84 1ieqA1 ASN 240 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 1ieqA1 ALA 241 H -0.01 0.47 -0.07 -0.55 8.40 8.24 1ieqA1 ALA 241 HA -0.00 0.04 0.41 -0.75 4.34 4.03 1ieqA1 ALA 241 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 1ieqA1 MET 242 H 0.05 0.41 -0.35 -0.55 8.47 8.04 1ieqA1 MET 242 HA 0.13 0.07 0.46 -0.75 4.52 4.43 1ieqA1 MET 242 HB2 0.06 0.16 0.18 -0.04 2.15 2.50 1ieqA1 MET 242 HB3 0.07 0.04 -0.03 -0.04 2.03 2.08 1ieqA1 MET 242 HG2 0.05 0.35 0.11 -0.04 2.63 3.09 1ieqA1 MET 242 HG3 0.03 -0.06 -0.00 -0.04 2.56 2.47 1ieqA1 MET 242 HE3 -0.28 -0.03 -0.13 -0.04 2.10 1.62 1ieqA1 ASP 243 H 0.06 0.45 -0.07 -0.55 8.40 8.30 1ieqA1 ASP 243 HA 0.13 -0.02 0.41 -0.75 4.63 4.39 1ieqA1 ASP 243 HB2 0.04 0.11 0.11 -0.04 2.71 2.93 1ieqA1 ASP 243 HB3 0.05 -0.04 0.04 -0.04 2.70 2.72 1ieqA1 LYS 244 H 0.07 0.30 -0.49 -0.55 8.42 7.74 1ieqA1 LYS 244 HA -0.06 0.14 0.78 -0.75 4.32 4.43 1ieqA1 LYS 244 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1ieqA1 LYS 244 HB3 -0.04 -0.07 0.11 -0.04 1.79 1.75 1ieqA1 LYS 244 HG2 -0.03 -0.02 -0.08 -0.04 1.46 1.29 1ieqA1 LYS 244 HG3 0.00 0.04 -0.15 -0.04 1.46 1.31 1ieqA1 LYS 244 HD2 -0.03 0.00 -0.16 -0.04 1.69 1.46 1ieqA1 LYS 244 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 1ieqA1 LYS 244 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.82 1ieqA1 LYS 244 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1ieqA1 GLY 245 H 0.24 0.35 -0.45 -0.55 8.43 8.04 1ieqA1 GLY 245 HA2 0.42 0.26 0.31 -0.51 4.01 4.49 1ieqA1 GLY 245 HA3 0.09 -0.03 0.26 -0.51 4.01 3.82 1ieqA1 VAL 246 H 0.11 0.52 -0.01 -0.55 8.24 8.31 1ieqA1 VAL 246 HA 0.06 -0.02 0.42 -0.75 4.13 3.83 1ieqA1 VAL 246 HB 0.02 -0.02 0.10 -0.04 2.12 2.19 1ieqA1 VAL 246 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1ieqA1 VAL 246 HG23 0.01 -0.05 -0.05 -0.04 0.95 0.82 1ieqA1 SER 247 H 0.04 -0.00 0.31 -0.55 8.46 8.26 1ieqA1 SER 247 HA 0.08 0.10 0.60 -0.75 4.49 4.52 1ieqA1 SER 247 HB2 -0.10 -0.03 0.28 -0.04 3.95 4.06 1ieqA1 SER 247 HB3 -0.16 -0.03 0.11 -0.04 3.93 3.81 1ieqA1 THR 248 H 0.00 0.23 0.05 -0.55 8.28 8.01 1ieqA1 THR 248 HA 0.12 0.27 0.94 -0.75 4.39 4.96 1ieqA1 THR 248 HB -0.24 0.02 0.10 -0.04 4.32 4.16 1ieqA1 THR 248 HG23 -1.27 -0.02 -0.22 -0.04 1.22 -0.33 1ieqA1 VAL 249 H 0.05 0.50 0.27 -0.55 8.24 8.50 1ieqA1 VAL 249 HA -0.04 0.21 0.88 -0.75 4.13 4.43 1ieqA1 VAL 249 HB -0.34 -0.02 -0.00 -0.04 2.12 1.71 1ieqA1 VAL 249 HG13 -0.19 0.01 -0.14 -0.04 0.97 0.60 1ieqA1 VAL 249 HG23 -0.72 0.01 -0.24 -0.04 0.95 -0.05 1ieqA1 MET 250 H 0.03 0.42 0.10 -0.55 8.47 8.48 1ieqA1 MET 250 HA 0.05 0.42 0.91 -0.75 4.52 5.15 1ieqA1 MET 250 HB2 0.01 0.02 -0.14 -0.04 2.15 2.00 1ieqA1 MET 250 HB3 -0.03 -0.14 -0.03 -0.04 2.03 1.78 1ieqA1 MET 250 HG2 0.07 0.08 -0.33 -0.04 2.63 2.41 1ieqA1 MET 250 HG3 0.00 0.26 -0.30 -0.04 2.56 2.48 1ieqA1 MET 250 HE3 -0.50 0.02 -0.13 -0.04 2.10 1.45 1ieqA1 ILE 251 H -0.02 0.50 0.25 -0.55 8.25 8.44 1ieqA1 ILE 251 HA 0.04 0.17 0.63 -0.75 4.18 4.27 1ieqA1 ILE 251 HB -0.58 -0.16 0.01 -0.04 1.89 1.11 1ieqA1 ILE 251 HG12 -0.05 0.15 -0.08 -0.04 1.49 1.47 1ieqA1 ILE 251 HG13 -0.10 0.00 -0.14 -0.04 1.21 0.93 1ieqA1 ILE 251 HG23 -0.31 0.07 -0.25 -0.04 0.93 0.40 1ieqA1 ILE 251 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 1ieqA1 SER 252 H 0.01 0.72 -0.05 -0.55 8.46 8.60 1ieqA1 SER 252 HA 0.04 0.04 0.49 -0.75 4.49 4.31 1ieqA1 SER 252 HB2 0.13 0.06 -0.38 -0.04 3.95 3.72 1ieqA1 SER 252 HB3 0.01 0.12 -0.32 -0.04 3.93 3.70 1ieqA1 TYR 253 H 0.07 0.06 0.14 -0.55 8.29 8.00 1ieqA1 TYR 253 HA 0.22 0.10 0.45 -0.75 4.56 4.57 1ieqA1 TYR 253 HB2 0.09 -0.15 0.12 -0.04 3.06 3.08 1ieqA1 TYR 253 HB3 0.09 0.14 0.06 -0.04 2.98 3.22 1ieqA1 TYR 253 HD2 0.04 0.00 0.02 -0.04 7.15 7.17 1ieqA1 TYR 253 HE2 0.11 0.04 -0.20 -0.04 6.85 6.77 1ieqA1 SER 254 H 0.15 -0.18 -0.20 -0.55 8.46 7.68 1ieqA1 SER 254 HA 0.08 0.39 0.17 -0.75 4.49 4.38 1ieqA1 SER 254 HB2 -0.04 0.13 -0.03 -0.04 3.95 3.98 1ieqA1 SER 254 HB3 -0.02 -0.16 -0.03 -0.04 3.93 3.68 1ieqA1 SER 255 H 0.03 0.51 0.28 -0.55 8.46 8.74 1ieqA1 SER 255 HA 0.10 0.22 0.92 -0.75 4.49 4.97 1ieqA1 SER 255 HB2 0.04 -0.15 -0.12 -0.04 3.95 3.67 1ieqA1 SER 255 HB3 0.05 -0.09 -0.47 -0.04 3.93 3.38 1ieqA1 TRP 256 H 0.18 0.71 0.17 -0.55 7.97 8.48 1ieqA1 TRP 256 HA -0.08 0.25 1.05 -0.75 4.62 5.09 1ieqA1 TRP 256 HB2 -0.12 0.04 -0.01 -0.04 3.23 3.11 1ieqA1 TRP 256 HB3 -0.07 0.01 0.17 -0.04 3.23 3.29 1ieqA1 TRP 256 HD1 -0.08 0.18 0.14 -0.04 7.22 7.42 1ieqA1 TRP 256 HE1 -0.05 0.32 0.01 -0.04 10.20 10.44 1ieqA1 TRP 256 HE3 -0.07 -0.01 -0.01 -0.04 7.59 7.46 1ieqA1 TRP 256 HZ2 -0.05 -0.12 -0.17 -0.04 7.44 7.05 1ieqA1 TRP 256 HZ3 -0.06 -0.01 -0.04 -0.04 7.13 6.98 1ieqA1 TRP 256 HH2 -0.07 -0.02 -0.01 -0.04 7.19 7.05 1ieqA1 ASN 257 H -0.03 0.46 0.11 -0.55 8.53 8.52 1ieqA1 ASN 257 HA -0.17 0.00 0.30 -0.75 4.76 4.13 1ieqA1 ASN 257 HB2 -0.84 0.19 -0.02 -0.04 2.88 2.18 1ieqA1 ASN 257 HB3 -0.39 0.01 0.23 -0.04 2.79 2.60 1ieqA1 ASN 257 HD21 -0.47 0.25 0.03 -0.04 7.03 6.81 1ieqA1 ASN 257 HD22 -1.90 0.01 -0.07 -0.04 7.74 5.73 1ieqA1 GLY 258 H -0.04 0.00 -0.31 -0.55 8.43 7.53 1ieqA1 GLY 258 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.68 1ieqA1 GLY 258 HA3 -0.06 0.17 0.46 -0.51 4.01 4.08 1ieqA1 VAL 259 H -0.04 0.34 -0.58 -0.55 8.24 7.41 1ieqA1 VAL 259 HA 0.03 0.20 0.84 -0.75 4.13 4.44 1ieqA1 VAL 259 HB 0.04 0.02 0.08 -0.04 2.12 2.22 1ieqA1 VAL 259 HG13 0.07 0.02 -0.17 -0.04 0.97 0.85 1ieqA1 VAL 259 HG23 -0.05 0.03 -0.07 -0.04 0.95 0.82 1ieqA1 LYS 260 H 0.08 0.21 0.10 -0.55 8.42 8.25 1ieqA1 LYS 260 HA 0.11 0.15 0.43 -0.75 4.32 4.26 1ieqA1 LYS 260 HB2 0.12 -0.05 0.09 -0.04 1.87 1.98 1ieqA1 LYS 260 HB3 0.16 -0.04 -0.02 -0.04 1.79 1.85 1ieqA1 LYS 260 HG2 0.09 -0.03 0.06 -0.04 1.46 1.53 1ieqA1 LYS 260 HG3 0.11 0.13 0.14 -0.04 1.46 1.80 1ieqA1 LYS 260 HD2 0.13 0.05 -0.01 -0.04 1.69 1.82 1ieqA1 LYS 260 HD3 0.10 -0.09 -0.10 -0.04 1.68 1.55 1ieqA1 LYS 260 HE2 0.06 -0.12 -0.03 -0.04 2.99 2.87 1ieqA1 LYS 260 HE3 0.08 0.30 0.11 -0.04 2.99 3.44 1ieqA1 MET 261 H 0.12 0.68 0.30 -0.55 8.47 9.02 1ieqA1 MET 261 HA 0.07 -0.02 0.42 -0.75 4.52 4.25 1ieqA1 MET 261 HB2 0.06 0.35 0.15 -0.04 2.15 2.67 1ieqA1 MET 261 HB3 -0.02 -0.00 0.09 -0.04 2.03 2.05 1ieqA1 MET 261 HG2 0.02 0.10 -0.08 -0.04 2.63 2.63 1ieqA1 MET 261 HG3 -0.07 -0.16 0.14 -0.04 2.56 2.43 1ieqA1 MET 261 HE3 -0.18 0.07 -0.16 -0.04 2.10 1.79 1ieqA1 HIS 262 H 0.26 0.21 -0.23 -0.55 8.41 8.10 1ieqA1 HIS 262 HA 0.06 0.08 0.30 -0.75 4.63 4.31 1ieqA1 HIS 262 HB2 0.07 0.06 -0.10 -0.04 3.26 3.25 1ieqA1 HIS 262 HB3 0.04 -0.05 -0.05 -0.04 3.20 3.10 1ieqA1 HIS 262 HD2 0.04 0.01 -0.08 -0.04 6.97 6.89 1ieqA1 HIS 262 HE1 -0.13 -0.00 -0.45 -0.04 7.75 7.13 1ieqA1 ALA 263 H 0.11 0.42 -0.82 -0.55 8.40 7.56 1ieqA1 ALA 263 HA 0.04 0.28 0.68 -0.75 4.34 4.58 1ieqA1 ALA 263 HB3 0.05 -0.02 -0.04 -0.04 1.41 1.37 1ieqA1 ASN 264 H 0.08 0.46 -0.10 -0.55 8.53 8.43 1ieqA1 ASN 264 HA 0.09 0.11 0.79 -0.75 4.76 4.99 1ieqA1 ASN 264 HB2 0.12 0.14 -0.02 -0.04 2.88 3.08 1ieqA1 ASN 264 HB3 0.11 0.05 0.26 -0.04 2.79 3.17 1ieqA1 ASN 264 HD21 0.37 0.00 -0.01 -0.04 7.03 7.35 1ieqA1 ASN 264 HD22 0.27 0.09 -0.04 -0.04 7.74 8.02 1ieqA1 GLN 265 H 0.07 0.35 0.19 -0.55 8.47 8.52 1ieqA1 GLN 265 HA 0.06 0.41 0.56 -0.75 4.36 4.65 1ieqA1 GLN 265 HB2 0.04 0.09 0.09 -0.04 2.15 2.34 1ieqA1 GLN 265 HB3 0.05 -0.08 0.11 -0.04 2.02 2.06 1ieqA1 GLN 265 HG2 0.05 -0.15 -0.04 -0.04 2.40 2.22 1ieqA1 GLN 265 HG3 0.04 0.27 0.11 -0.04 2.39 2.77 1ieqA1 GLN 265 HE21 0.02 -0.07 -0.00 -0.04 6.97 6.87 1ieqA1 GLN 265 HE22 0.02 0.43 0.04 -0.04 7.69 8.15 1ieqA1 ASP 266 H 0.10 0.09 -0.13 -0.55 8.40 7.91 1ieqA1 ASP 266 HA 0.10 0.11 0.43 -0.75 4.63 4.52 1ieqA1 ASP 266 HB2 0.14 -0.05 0.07 -0.04 2.71 2.83 1ieqA1 ASP 266 HB3 0.14 0.04 -0.05 -0.04 2.70 2.79 1ieqA1 LEU 267 H 0.15 0.12 -0.22 -0.55 8.37 7.87 1ieqA1 LEU 267 HA 0.22 0.09 0.59 -0.75 4.35 4.49 1ieqA1 LEU 267 HB2 0.14 0.09 0.10 -0.04 1.64 1.94 1ieqA1 LEU 267 HB3 0.13 0.01 -0.05 -0.04 1.64 1.68 1ieqA1 LEU 267 HG 0.18 -0.07 -0.05 -0.04 1.64 1.66 1ieqA1 LEU 267 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.80 1ieqA1 LEU 267 HD23 -0.26 0.01 -0.08 -0.04 0.89 0.52 1ieqA1 VAL 268 H 0.16 0.58 0.06 -0.55 8.24 8.50 1ieqA1 VAL 268 HA 0.03 -0.00 0.39 -0.75 4.13 3.79 1ieqA1 VAL 268 HB 0.08 0.23 0.04 -0.04 2.12 2.42 1ieqA1 VAL 268 HG13 0.02 -0.01 -0.33 -0.04 0.97 0.60 1ieqA1 VAL 268 HG23 0.11 -0.03 -0.04 -0.04 0.95 0.95 1ieqA1 THR 269 H 0.08 0.37 0.03 -0.55 8.28 8.21 1ieqA1 THR 269 HA 0.04 0.16 0.82 -0.75 4.39 4.65 1ieqA1 THR 269 HB 0.05 0.09 0.20 -0.04 4.32 4.63 1ieqA1 THR 269 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 1ieqA1 GLY 270 H 0.09 0.48 0.13 -0.55 8.43 8.58 1ieqA1 GLY 270 HA2 0.06 0.03 0.42 -0.51 4.01 4.02 1ieqA1 GLY 270 HA3 0.10 0.02 0.41 -0.51 4.01 4.04 1ieqA1 TYR 271 H 0.21 0.22 -0.22 -0.55 8.29 7.95 1ieqA1 TYR 271 HA 0.04 0.15 0.88 -0.75 4.56 4.88 1ieqA1 TYR 271 HB2 0.07 -0.02 0.07 -0.04 3.06 3.14 1ieqA1 TYR 271 HB3 0.13 0.11 0.23 -0.04 2.98 3.41 1ieqA1 TYR 271 HD2 0.11 0.02 -0.08 -0.04 7.15 7.17 1ieqA1 TYR 271 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1ieqA1 LEU 272 H 0.13 0.72 0.12 -0.55 8.37 8.79 1ieqA1 LEU 272 HA -0.22 -0.04 0.34 -0.75 4.35 3.68 1ieqA1 LEU 272 HB2 -0.83 -0.13 0.08 -0.04 1.64 0.72 1ieqA1 LEU 272 HB3 -0.25 0.31 0.21 -0.04 1.64 1.86 1ieqA1 LEU 272 HG -0.10 0.11 -0.34 -0.04 1.64 1.27 1ieqA1 LEU 272 HD13 -0.56 -0.03 -0.04 -0.04 0.93 0.26 1ieqA1 LEU 272 HD23 -0.74 -0.02 -0.10 -0.04 0.89 -0.01 1ieqA1 LYS 273 H -0.01 0.24 -0.23 -0.55 8.42 7.87 1ieqA1 LYS 273 HA 0.05 0.17 0.71 -0.75 4.32 4.50 1ieqA1 LYS 273 HB2 0.02 0.04 0.24 -0.04 1.87 2.13 1ieqA1 LYS 273 HB3 0.00 0.01 -0.01 -0.04 1.79 1.76 1ieqA1 LYS 273 HG2 0.08 0.12 -0.03 -0.04 1.46 1.59 1ieqA1 LYS 273 HG3 0.06 0.05 0.03 -0.04 1.46 1.55 1ieqA1 LYS 273 HD2 0.03 -0.07 0.02 -0.04 1.69 1.62 1ieqA1 LYS 273 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1ieqA1 LYS 273 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 1ieqA1 LYS 273 HE3 0.07 -0.07 -0.06 -0.04 2.99 2.89 1ieqA1 ASP 274 H -0.00 0.52 -0.08 -0.55 8.40 8.29 1ieqA1 ASP 274 HA -0.02 0.09 0.45 -0.75 4.63 4.40 1ieqA1 ASP 274 HB2 0.02 0.31 0.21 -0.04 2.71 3.21 1ieqA1 ASP 274 HB3 0.00 -0.09 0.05 -0.04 2.70 2.62 1ieqA1 THR 275 H -0.11 0.26 -0.11 -0.55 8.28 7.77 1ieqA1 THR 275 HA -0.07 0.11 0.70 -0.75 4.39 4.37 1ieqA1 THR 275 HB -0.66 0.04 0.22 -0.04 4.32 3.88 1ieqA1 THR 275 HG23 -0.06 -0.03 -0.10 -0.04 1.22 0.99 1ieqA1 LEU 276 H -0.38 0.54 0.06 -0.55 8.37 8.05 1ieqA1 LEU 276 HA -0.14 0.02 0.44 -0.75 4.35 3.92 1ieqA1 LEU 276 HB2 -0.17 0.20 0.09 -0.04 1.64 1.72 1ieqA1 LEU 276 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.55 1ieqA1 LEU 276 HG -0.73 -0.04 -0.11 -0.04 1.64 0.72 1ieqA1 LEU 276 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.77 1ieqA1 LEU 276 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1ieqA1 LYS 277 H -0.08 -0.01 -0.91 -0.55 8.42 6.87 1ieqA1 LYS 277 HA -0.03 0.49 0.26 -0.75 4.32 4.28 1ieqA1 LYS 277 HB2 -0.04 0.10 -0.27 -0.04 1.87 1.62 1ieqA1 LYS 277 HB3 -0.04 -0.08 0.13 -0.04 1.79 1.76 1ieqA1 LYS 277 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 1ieqA1 LYS 277 HG3 -0.05 0.14 -0.31 -0.04 1.46 1.20 1ieqA1 LYS 277 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 1ieqA1 LYS 277 HD3 -0.04 -0.07 -0.02 -0.04 1.68 1.51 1ieqA1 LYS 277 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 1ieqA1 LYS 277 HE3 -0.03 0.08 0.04 -0.04 2.99 3.04 1ieqA1 PHE 278 H 0.10 0.34 0.03 -0.55 8.34 8.26 1ieqA1 PHE 278 HA -0.04 0.08 0.52 -0.75 4.62 4.42 1ieqA1 PHE 278 HB2 -0.09 -0.05 0.00 -0.04 3.15 2.97 1ieqA1 PHE 278 HB3 -0.10 -0.04 -0.07 -0.04 3.06 2.81 1ieqA1 PHE 278 HD2 -0.05 0.05 -0.14 -0.04 7.28 7.09 1ieqA1 PHE 278 HE2 -0.03 0.11 -0.49 -0.04 7.38 6.94 1ieqA1 PHE 278 HZ -0.11 0.05 -0.30 -0.04 7.32 6.93 1ieqA1 LYS 279 H -0.26 0.83 0.37 -0.55 8.42 8.80 1ieqA1 LYS 279 HA -0.27 0.13 0.89 -0.75 4.32 4.32 1ieqA1 LYS 279 HB2 -0.13 0.12 -0.03 -0.04 1.87 1.79 1ieqA1 LYS 279 HB3 -0.14 -0.10 0.10 -0.04 1.79 1.61 1ieqA1 LYS 279 HG2 -0.09 -0.11 -0.04 -0.04 1.46 1.19 1ieqA1 LYS 279 HG3 -0.10 -0.08 0.03 -0.04 1.46 1.27 1ieqA1 LYS 279 HD2 -0.10 0.13 -0.56 -0.04 1.69 1.12 1ieqA1 LYS 279 HD3 -0.08 0.32 -0.22 -0.04 1.68 1.66 1ieqA1 LYS 279 HE2 -0.05 0.03 -0.09 -0.04 2.99 2.84 1ieqA1 LYS 279 HE3 -0.06 -0.10 -0.06 -0.04 2.99 2.72 1ieqA1 GLY 280 H -1.66 0.02 -0.02 -0.55 8.43 6.22 1ieqA1 GLY 280 HA2 -0.23 0.08 0.63 -0.51 4.01 3.97 1ieqA1 GLY 280 HA3 -0.41 0.24 0.41 -0.51 4.01 3.75 1ieqA1 PHE 281 H -0.17 0.35 0.25 -0.55 8.34 8.23 1ieqA1 PHE 281 HA -0.03 0.27 1.09 -0.75 4.62 5.19 1ieqA1 PHE 281 HB2 0.02 -0.04 -0.04 -0.04 3.15 3.05 1ieqA1 PHE 281 HB3 -0.03 0.05 -0.42 -0.04 3.06 2.62 1ieqA1 PHE 281 HD2 0.03 0.03 -0.34 -0.04 7.28 6.96 1ieqA1 PHE 281 HE2 0.00 -0.03 -0.12 -0.04 7.38 7.19 1ieqA1 PHE 281 HZ -0.24 -0.02 -0.14 -0.04 7.32 6.88 1ieqA1 VAL 282 H 0.29 0.22 0.17 -0.55 8.24 8.36 1ieqA1 VAL 282 HA 0.22 0.21 0.89 -0.75 4.13 4.69 1ieqA1 VAL 282 HB 0.14 -0.04 0.16 -0.04 2.12 2.33 1ieqA1 VAL 282 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1ieqA1 VAL 282 HG23 0.19 0.04 -0.12 -0.04 0.95 1.02 1ieqA1 ILE 283 H 0.18 0.67 0.38 -0.55 8.25 8.93 1ieqA1 ILE 283 HA 0.18 0.32 1.06 -0.75 4.18 4.99 1ieqA1 ILE 283 HB 0.52 0.04 -0.15 -0.04 1.89 2.26 1ieqA1 ILE 283 HG12 0.10 0.07 -0.06 -0.04 1.49 1.57 1ieqA1 ILE 283 HG13 0.16 0.05 -0.18 -0.04 1.21 1.19 1ieqA1 ILE 283 HG23 0.20 0.02 -0.19 -0.04 0.93 0.92 1ieqA1 ILE 283 HD13 0.33 -0.02 -0.22 -0.04 0.88 0.93 1ieqA1 SER 284 H 0.08 0.32 0.28 -0.55 8.46 8.59 1ieqA1 SER 284 HA 0.11 0.10 0.65 -0.75 4.49 4.59 1ieqA1 SER 284 HB2 0.33 -0.13 0.19 -0.04 3.95 4.30 1ieqA1 SER 284 HB3 0.13 0.13 0.13 -0.04 3.93 4.28 1ieqA1 ASP 285 H 0.40 0.06 0.15 -0.55 8.40 8.46 1ieqA1 ASP 285 HA -0.01 0.23 0.76 -0.75 4.63 4.86 1ieqA1 ASP 285 HB2 -0.13 0.31 0.04 -0.04 2.71 2.90 1ieqA1 ASP 285 HB3 -0.59 -0.03 -0.07 -0.04 2.70 1.98 1ieqA1 TRP 286 H 0.29 0.14 0.08 -0.55 7.97 7.93 1ieqA1 TRP 286 HA 0.01 0.13 0.35 -0.75 4.62 4.36 1ieqA1 TRP 286 HB2 0.04 0.01 0.11 -0.04 3.23 3.35 1ieqA1 TRP 286 HB3 0.21 -0.02 0.16 -0.04 3.23 3.54 1ieqA1 TRP 286 HD1 0.01 0.00 -0.14 -0.04 7.22 7.05 1ieqA1 TRP 286 HE1 -0.10 0.01 -0.04 -0.04 10.20 10.04 1ieqA1 TRP 286 HE3 -0.01 0.03 -0.07 -0.04 7.59 7.50 1ieqA1 TRP 286 HZ2 -0.10 0.03 -0.02 -0.04 7.44 7.31 1ieqA1 TRP 286 HZ3 0.01 -0.00 -0.09 -0.04 7.13 7.00 1ieqA1 TRP 286 HH2 -0.04 -0.01 -0.01 -0.04 7.19 7.09 1ieqA1 GLU 287 H -0.13 0.56 0.28 -0.55 8.60 8.75 1ieqA1 GLU 287 HA -0.04 0.11 0.43 -0.75 4.29 4.03 1ieqA1 GLU 287 HB2 0.17 0.22 0.15 -0.04 2.09 2.59 1ieqA1 GLU 287 HB3 0.03 -0.12 0.23 -0.04 1.99 2.09 1ieqA1 GLU 287 HG2 -0.26 0.17 0.18 -0.04 2.34 2.39 1ieqA1 GLU 287 HG3 -0.55 -0.11 -0.30 -0.04 2.34 1.34 1ieqA1 GLY 288 H 0.05 0.79 -0.30 -0.55 8.43 8.42 1ieqA1 GLY 288 HA2 0.04 0.09 0.20 -0.51 4.01 3.83 1ieqA1 GLY 288 HA3 -0.56 -0.06 0.22 -0.51 4.01 3.09 1ieqA1 ILE 289 H -0.09 0.11 -0.14 -0.55 8.25 7.59 1ieqA1 ILE 289 HA -0.05 0.15 0.39 -0.75 4.18 3.92 1ieqA1 ILE 289 HB -0.04 0.13 -0.04 -0.04 1.89 1.89 1ieqA1 ILE 289 HG12 0.01 -0.08 -0.05 -0.04 1.49 1.32 1ieqA1 ILE 289 HG13 -0.02 -0.01 -0.31 -0.04 1.21 0.83 1ieqA1 ILE 289 HG23 0.08 0.02 -0.01 -0.04 0.93 0.97 1ieqA1 ILE 289 HD13 -0.10 0.01 -0.18 -0.04 0.88 0.57 1ieqA1 ASP 290 H 0.06 0.12 -0.38 -0.55 8.40 7.64 1ieqA1 ASP 290 HA 0.19 -0.05 0.38 -0.75 4.63 4.40 1ieqA1 ASP 290 HB2 0.07 0.31 0.16 -0.04 2.71 3.21 1ieqA1 ASP 290 HB3 0.10 -0.09 0.01 -0.04 2.70 2.67 1ieqA1 ARG 291 H 0.03 0.44 -0.23 -0.55 8.46 8.16 1ieqA1 ARG 291 HA 0.05 0.05 0.51 -0.75 4.34 4.19 1ieqA1 ARG 291 HB2 0.05 0.11 0.09 -0.04 1.90 2.11 1ieqA1 ARG 291 HB3 0.02 0.01 0.15 -0.04 1.80 1.94 1ieqA1 ARG 291 HG2 -0.00 -0.08 0.02 -0.04 1.67 1.57 1ieqA1 ARG 291 HG3 0.03 0.08 0.06 -0.04 1.67 1.80 1ieqA1 ARG 291 HD2 -0.25 -0.01 -0.03 -0.04 3.22 2.89 1ieqA1 ARG 291 HD3 -0.20 -0.03 0.01 -0.04 3.22 2.96 1ieqA1 ILE 292 H 0.05 0.34 -0.66 -0.55 8.25 7.43 1ieqA1 ILE 292 HA 0.10 0.01 0.41 -0.75 4.18 3.95 1ieqA1 ILE 292 HB 0.07 0.05 0.09 -0.04 1.89 2.06 1ieqA1 ILE 292 HG12 0.12 -0.12 -0.09 -0.04 1.49 1.36 1ieqA1 ILE 292 HG13 0.03 0.05 0.08 -0.04 1.21 1.33 1ieqA1 ILE 292 HG23 0.15 -0.03 -0.17 -0.04 0.93 0.84 1ieqA1 ILE 292 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 1ieqA1 THR 293 H 0.11 0.12 -0.10 -0.55 8.28 7.86 1ieqA1 THR 293 HA 0.11 0.13 0.54 -0.75 4.39 4.42 1ieqA1 THR 293 HB 0.08 -0.00 0.01 -0.04 4.32 4.36 1ieqA1 THR 293 HG23 0.25 -0.01 -0.06 -0.04 1.22 1.36 1ieqA1 THR 294 H 0.04 0.19 0.01 -0.55 8.28 7.97 1ieqA1 THR 294 HA 0.03 -0.08 0.35 -0.75 4.39 3.94 1ieqA1 THR 294 HB 0.03 0.04 -0.03 -0.04 4.32 4.31 1ieqA1 THR 294 HG23 0.03 0.04 -0.24 -0.04 1.22 1.01 1ieqA1 PRO 295 HA 0.02 0.06 0.33 -0.51 4.44 4.34 1ieqA1 PRO 295 HB2 0.02 0.03 -0.06 -0.04 2.28 2.23 1ieqA1 PRO 295 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 1ieqA1 PRO 295 HG2 0.01 0.04 0.08 -0.04 2.03 2.13 1ieqA1 PRO 295 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 1ieqA1 PRO 295 HD2 0.02 0.03 0.13 -0.04 3.68 3.82 1ieqA1 PRO 295 HD3 0.01 0.19 0.52 -0.04 3.65 4.32 1ieqA1 ALA 296 H 0.03 0.09 0.10 -0.55 8.40 8.07 1ieqA1 ALA 296 HA 0.06 0.38 0.40 -0.75 4.34 4.42 1ieqA1 ALA 296 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 1ieqA1 GLY 297 H 0.11 0.58 0.23 -0.55 8.43 8.80 1ieqA1 GLY 297 HA2 0.18 -0.07 0.36 -0.51 4.01 3.97 1ieqA1 GLY 297 HA3 0.05 0.12 0.39 -0.51 4.01 4.06 1ieqA1 SER 298 H 0.06 0.46 -0.82 -0.55 8.46 7.62 1ieqA1 SER 298 HA 0.04 0.06 0.27 -0.75 4.49 4.10 1ieqA1 SER 298 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 1ieqA1 SER 298 HB3 0.03 0.02 -0.07 -0.04 3.93 3.87 1ieqA1 ASP 299 H 0.13 -0.01 -0.83 -0.55 8.40 7.13 1ieqA1 ASP 299 HA 0.11 0.14 0.51 -0.75 4.63 4.63 1ieqA1 ASP 299 HB2 0.06 0.20 -0.22 -0.04 2.71 2.71 1ieqA1 ASP 299 HB3 0.15 -0.02 0.06 -0.04 2.70 2.85 1ieqA1 TYR 300 H 0.22 0.38 0.03 -0.55 8.29 8.38 1ieqA1 TYR 300 HA 0.07 0.03 0.34 -0.75 4.56 4.24 1ieqA1 TYR 300 HB2 0.03 0.12 0.15 -0.04 3.06 3.31 1ieqA1 TYR 300 HB3 0.02 0.04 -0.00 -0.04 2.98 3.00 1ieqA1 TYR 300 HD2 0.03 0.01 -0.07 -0.04 7.15 7.07 1ieqA1 TYR 300 HE2 0.09 -0.02 -0.10 -0.04 6.85 6.78 1ieqA1 SER 301 H 0.15 0.11 -0.28 -0.55 8.46 7.88 1ieqA1 SER 301 HA 0.01 0.09 0.37 -0.75 4.49 4.21 1ieqA1 SER 301 HB2 0.09 0.02 0.06 -0.04 3.95 4.09 1ieqA1 SER 301 HB3 0.14 -0.03 0.04 -0.04 3.93 4.04 1ieqA1 TYR 302 H 0.22 0.15 -0.19 -0.55 8.29 7.91 1ieqA1 TYR 302 HA 0.04 0.07 0.40 -0.75 4.56 4.30 1ieqA1 TYR 302 HB2 0.03 -0.01 0.08 -0.04 3.06 3.12 1ieqA1 TYR 302 HB3 0.03 0.14 0.12 -0.04 2.98 3.23 1ieqA1 TYR 302 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 1ieqA1 TYR 302 HE2 0.02 0.04 -0.07 -0.04 6.85 6.79 1ieqA1 SER 303 H 0.04 0.36 -0.20 -0.55 8.46 8.12 1ieqA1 SER 303 HA -0.17 0.04 0.32 -0.75 4.49 3.93 1ieqA1 SER 303 HB2 -0.32 0.14 0.11 -0.04 3.95 3.83 1ieqA1 SER 303 HB3 -0.15 -0.12 -0.23 -0.04 3.93 3.39 1ieqA1 VAL 304 H -0.21 0.53 -0.19 -0.55 8.24 7.82 1ieqA1 VAL 304 HA -0.04 -0.01 0.37 -0.75 4.13 3.69 1ieqA1 VAL 304 HB -0.09 0.10 0.06 -0.04 2.12 2.15 1ieqA1 VAL 304 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.72 1ieqA1 VAL 304 HG23 -0.33 0.05 0.01 -0.04 0.95 0.65 1ieqA1 LYS 305 H 0.03 0.45 -0.12 -0.55 8.42 8.23 1ieqA1 LYS 305 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1ieqA1 LYS 305 HB2 -0.15 -0.00 0.09 -0.04 1.87 1.76 1ieqA1 LYS 305 HB3 -0.09 0.02 0.17 -0.04 1.79 1.85 1ieqA1 LYS 305 HG2 -0.09 0.01 -0.21 -0.04 1.46 1.13 1ieqA1 LYS 305 HG3 -0.19 0.03 -0.02 -0.04 1.46 1.24 1ieqA1 LYS 305 HD2 -0.24 -0.03 -0.03 -0.04 1.69 1.35 1ieqA1 LYS 305 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1ieqA1 LYS 305 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 1ieqA1 LYS 305 HE3 -0.09 0.08 -0.00 -0.04 2.99 2.93 1ieqA1 ALA 306 H -0.33 0.70 -0.03 -0.55 8.40 8.19 1ieqA1 ALA 306 HA -0.13 0.03 0.42 -0.75 4.34 3.90 1ieqA1 ALA 306 HB3 -0.50 -0.01 0.07 -0.04 1.41 0.93 1ieqA1 SER 307 H -0.09 0.52 -0.06 -0.55 8.46 8.28 1ieqA1 SER 307 HA 0.03 0.32 0.56 -0.75 4.49 4.65 1ieqA1 SER 307 HB2 0.09 -0.11 0.02 -0.04 3.95 3.90 1ieqA1 SER 307 HB3 0.04 -0.06 0.14 -0.04 3.93 4.01 1ieqA1 ILE 308 H 0.01 0.56 -0.08 -0.55 8.25 8.20 1ieqA1 ILE 308 HA 0.05 0.16 0.41 -0.75 4.18 4.05 1ieqA1 ILE 308 HB 0.03 0.07 0.10 -0.04 1.89 2.05 1ieqA1 ILE 308 HG12 0.09 0.02 0.08 -0.04 1.49 1.64 1ieqA1 ILE 308 HG13 0.06 -0.09 -0.03 -0.04 1.21 1.11 1ieqA1 ILE 308 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1ieqA1 ILE 308 HD13 0.14 -0.00 -0.13 -0.04 0.88 0.85 1ieqA1 LEU 309 H -0.01 0.53 -0.13 -0.55 8.37 8.21 1ieqA1 LEU 309 HA 0.01 0.04 0.46 -0.75 4.35 4.10 1ieqA1 LEU 309 HB2 -0.02 0.09 0.13 -0.04 1.64 1.81 1ieqA1 LEU 309 HB3 -0.00 -0.09 0.06 -0.04 1.64 1.57 1ieqA1 LEU 309 HG -0.02 0.05 0.11 -0.04 1.64 1.74 1ieqA1 LEU 309 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1ieqA1 LEU 309 HD23 -0.01 0.00 0.08 -0.04 0.89 0.92 1ieqA1 ALA 310 H 0.01 0.36 -0.45 -0.55 8.40 7.77 1ieqA1 ALA 310 HA 0.04 -0.12 0.36 -0.75 4.34 3.86 1ieqA1 ALA 310 HB3 0.04 0.03 -0.17 -0.04 1.41 1.27 1ieqA1 GLY 311 H 0.03 0.36 -0.54 -0.55 8.43 7.73 1ieqA1 GLY 311 HA2 0.03 0.06 0.17 -0.51 4.01 3.76 1ieqA1 GLY 311 HA3 0.04 0.07 0.76 -0.51 4.01 4.37 1ieqA1 LEU 312 H 0.05 0.28 -0.01 -0.55 8.37 8.14 1ieqA1 LEU 312 HA 0.07 -0.02 0.32 -0.75 4.35 3.96 1ieqA1 LEU 312 HB2 0.07 0.04 -0.15 -0.04 1.64 1.56 1ieqA1 LEU 312 HB3 0.07 -0.02 -0.18 -0.04 1.64 1.47 1ieqA1 LEU 312 HG 0.03 -0.01 -0.18 -0.04 1.64 1.43 1ieqA1 LEU 312 HD13 0.03 0.04 -0.09 -0.04 0.93 0.87 1ieqA1 LEU 312 HD23 0.09 -0.06 -0.09 -0.04 0.89 0.80 1ieqA1 ASP 313 H 0.11 0.43 0.33 -0.55 8.40 8.72 1ieqA1 ASP 313 HA 0.04 0.18 0.92 -0.75 4.63 5.01 1ieqA1 ASP 313 HB2 0.11 -0.04 0.16 -0.04 2.71 2.90 1ieqA1 ASP 313 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 1ieqA1 MET 314 H 0.08 0.47 0.32 -0.55 8.47 8.79 1ieqA1 MET 314 HA -0.04 0.32 0.99 -0.75 4.52 5.04 1ieqA1 MET 314 HB2 -0.33 0.10 -0.15 -0.04 2.15 1.72 1ieqA1 MET 314 HB3 0.02 -0.11 -0.05 -0.04 2.03 1.85 1ieqA1 MET 314 HG2 -0.03 -0.14 -0.44 -0.04 2.63 1.98 1ieqA1 MET 314 HG3 -0.11 0.14 -0.27 -0.04 2.56 2.28 1ieqA1 MET 314 HE3 -0.53 0.08 -0.13 -0.04 2.10 1.48 1ieqA1 ILE 315 H -0.11 0.86 0.29 -0.55 8.25 8.73 1ieqA1 ILE 315 HA -0.06 0.01 1.02 -0.75 4.18 4.39 1ieqA1 ILE 315 HB -0.85 0.09 0.11 -0.04 1.89 1.20 1ieqA1 ILE 315 HG12 0.03 0.16 -0.27 -0.04 1.49 1.37 1ieqA1 ILE 315 HG13 0.05 -0.02 -0.12 -0.04 1.21 1.08 1ieqA1 ILE 315 HG23 -0.36 -0.07 -0.25 -0.04 0.93 0.22 1ieqA1 ILE 315 HD13 0.04 0.01 -0.22 -0.04 0.88 0.67 1ieqA1 MET 316 H -0.07 0.11 -0.00 -0.55 8.47 7.96 1ieqA1 MET 316 HA -0.12 0.27 0.59 -0.75 4.52 4.52 1ieqA1 MET 316 HB2 -0.02 0.15 -0.17 -0.04 2.15 2.07 1ieqA1 MET 316 HB3 -0.04 -0.04 -0.24 -0.04 2.03 1.68 1ieqA1 MET 316 HG2 -0.11 -0.13 -0.22 -0.04 2.63 2.13 1ieqA1 MET 316 HG3 -0.02 0.11 -0.21 -0.04 2.56 2.40 1ieqA1 MET 316 HE3 0.47 -0.08 -0.07 -0.04 2.10 2.39 1ieqA1 VAL 317 H -0.25 0.53 -0.03 -0.55 8.24 7.94 1ieqA1 VAL 317 HA -0.19 -0.01 0.23 -0.75 4.13 3.41 1ieqA1 VAL 317 HB -0.15 -0.04 -0.13 -0.04 2.12 1.75 1ieqA1 VAL 317 HG13 -0.04 -0.07 -0.46 -0.04 0.97 0.36 1ieqA1 VAL 317 HG23 -0.32 0.07 -0.06 -0.04 0.95 0.60 1ieqA1 PRO 318 HA -0.27 0.28 0.25 -0.51 4.44 4.20 1ieqA1 PRO 318 HB2 -0.45 -0.02 -0.05 -0.04 2.28 1.72 1ieqA1 PRO 318 HB3 -0.58 0.07 -0.24 -0.04 2.02 1.22 1ieqA1 PRO 318 HG2 -0.91 0.02 -0.13 -0.04 2.03 0.96 1ieqA1 PRO 318 HG3 -3.00 0.03 -0.06 -0.04 2.03 -1.05 1ieqA1 PRO 318 HD2 -0.67 0.02 0.40 -0.04 3.68 3.39 1ieqA1 PRO 318 HD3 -1.09 0.13 -0.11 -0.04 3.65 2.54 1ieqA1 ASN 319 H -0.26 0.12 -0.12 -0.55 8.53 7.73 1ieqA1 ASN 319 HA -0.05 0.27 1.08 -0.75 4.76 5.31 1ieqA1 ASN 319 HB2 -0.15 -0.04 0.11 -0.04 2.88 2.76 1ieqA1 ASN 319 HB3 -0.08 0.07 -0.00 -0.04 2.79 2.74 1ieqA1 ASN 319 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 1ieqA1 ASN 319 HD22 -0.13 0.02 0.01 -0.04 7.74 7.59 1ieqA1 LYS 320 H -0.16 0.12 0.01 -0.55 8.42 7.83 1ieqA1 LYS 320 HA -0.26 0.15 0.53 -0.75 4.32 3.98 1ieqA1 LYS 320 HB2 -0.25 0.03 0.19 -0.04 1.87 1.79 1ieqA1 LYS 320 HB3 -0.22 -0.05 0.16 -0.04 1.79 1.64 1ieqA1 LYS 320 HG2 -0.17 0.07 0.02 -0.04 1.46 1.34 1ieqA1 LYS 320 HG3 -0.17 -0.05 0.06 -0.04 1.46 1.26 1ieqA1 LYS 320 HD2 -0.22 0.00 0.04 -0.04 1.69 1.47 1ieqA1 LYS 320 HD3 -0.15 0.07 0.02 -0.04 1.68 1.57 1ieqA1 LYS 320 HE2 -0.20 0.02 0.03 -0.04 2.99 2.80 1ieqA1 LYS 320 HE3 -0.40 -0.05 0.05 -0.04 2.99 2.54 1ieqA1 TYR 321 H -0.23 0.70 0.06 -0.55 8.29 8.27 1ieqA1 TYR 321 HA 0.10 0.04 0.33 -0.75 4.56 4.28 1ieqA1 TYR 321 HB2 0.04 0.09 -0.04 -0.04 3.06 3.11 1ieqA1 TYR 321 HB3 -0.03 0.04 -0.09 -0.04 2.98 2.85 1ieqA1 TYR 321 HD2 -0.03 0.06 -0.12 -0.04 7.15 7.02 1ieqA1 TYR 321 HE2 -0.04 0.07 0.04 -0.04 6.85 6.88 1ieqA1 GLN 322 H -0.68 0.11 -0.11 -0.55 8.47 7.24 1ieqA1 GLN 322 HA 0.03 0.16 0.39 -0.75 4.36 4.19 1ieqA1 GLN 322 HB2 -0.34 0.06 0.09 -0.04 2.15 1.92 1ieqA1 GLN 322 HB3 -0.21 -0.07 0.05 -0.04 2.02 1.75 1ieqA1 GLN 322 HG2 -0.05 -0.02 -0.16 -0.04 2.40 2.13 1ieqA1 GLN 322 HG3 -0.02 0.06 0.02 -0.04 2.39 2.40 1ieqA1 GLN 322 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.88 1ieqA1 GLN 322 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.54 1ieqA1 GLN 323 H -0.13 0.04 -0.25 -0.55 8.47 7.60 1ieqA1 GLN 323 HA -0.02 0.07 0.33 -0.75 4.36 3.98 1ieqA1 GLN 323 HB2 -0.12 -0.01 0.08 -0.04 2.15 2.05 1ieqA1 GLN 323 HB3 -0.15 0.10 0.10 -0.04 2.02 2.03 1ieqA1 GLN 323 HG2 0.16 0.01 -0.22 -0.04 2.40 2.30 1ieqA1 GLN 323 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 1ieqA1 GLN 323 HE21 -0.10 0.04 0.01 -0.04 6.97 6.87 1ieqA1 GLN 323 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.63 1ieqA1 PHE 324 H 0.22 0.40 -0.19 -0.55 8.34 8.22 1ieqA1 PHE 324 HA 0.29 -0.02 0.33 -0.75 4.62 4.47 1ieqA1 PHE 324 HB2 0.22 -0.06 0.05 -0.04 3.15 3.31 1ieqA1 PHE 324 HB3 0.10 0.05 0.12 -0.04 3.06 3.29 1ieqA1 PHE 324 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.17 1ieqA1 PHE 324 HE2 -0.02 0.09 -0.13 -0.04 7.38 7.28 1ieqA1 PHE 324 HZ -0.01 0.11 -0.09 -0.04 7.32 7.30 1ieqA1 ILE 325 H 0.18 0.69 -0.04 -0.55 8.25 8.53 1ieqA1 ILE 325 HA -0.26 0.04 0.33 -0.75 4.18 3.54 1ieqA1 ILE 325 HB 0.08 0.02 0.11 -0.04 1.89 2.06 1ieqA1 ILE 325 HG12 0.18 0.06 -0.04 -0.04 1.49 1.64 1ieqA1 ILE 325 HG13 0.30 0.03 0.09 -0.04 1.21 1.59 1ieqA1 ILE 325 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.80 1ieqA1 ILE 325 HD13 0.15 0.00 -0.05 -0.04 0.88 0.95 1ieqA1 SER 326 H -0.02 0.63 -0.21 -0.55 8.46 8.31 1ieqA1 SER 326 HA -0.05 0.02 0.40 -0.75 4.49 4.11 1ieqA1 SER 326 HB2 -0.02 0.09 0.10 -0.04 3.95 4.08 1ieqA1 SER 326 HB3 -0.03 -0.00 0.13 -0.04 3.93 3.98 1ieqA1 ILE 327 H -0.09 0.61 -0.04 -0.55 8.25 8.17 1ieqA1 ILE 327 HA -0.20 -0.01 0.40 -0.75 4.18 3.62 1ieqA1 ILE 327 HB -0.13 0.15 0.14 -0.04 1.89 2.01 1ieqA1 ILE 327 HG12 -0.05 -0.05 0.02 -0.04 1.49 1.37 1ieqA1 ILE 327 HG13 -0.00 0.09 0.08 -0.04 1.21 1.34 1ieqA1 ILE 327 HG23 -0.39 -0.02 -0.15 -0.04 0.93 0.32 1ieqA1 ILE 327 HD13 0.22 -0.04 -0.15 -0.04 0.88 0.86 1ieqA1 LEU 328 H -0.39 0.63 -0.08 -0.55 8.37 7.98 1ieqA1 LEU 328 HA -0.27 -0.01 0.40 -0.75 4.35 3.72 1ieqA1 LEU 328 HB2 -0.67 -0.01 0.06 -0.04 1.64 0.98 1ieqA1 LEU 328 HB3 -0.45 0.10 0.08 -0.04 1.64 1.32 1ieqA1 LEU 328 HG -0.14 -0.01 -0.18 -0.04 1.64 1.27 1ieqA1 LEU 328 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.80 1ieqA1 LEU 328 HD23 -0.16 0.02 -0.05 -0.04 0.89 0.66 1ieqA1 THR 329 H -0.17 0.57 -0.21 -0.55 8.28 7.92 1ieqA1 THR 329 HA -0.06 -0.01 0.38 -0.75 4.39 3.95 1ieqA1 THR 329 HB -0.06 0.16 0.20 -0.04 4.32 4.58 1ieqA1 THR 329 HG23 -0.02 -0.04 -0.07 -0.04 1.22 1.05 1ieqA1 GLY 330 H -0.11 0.55 -0.11 -0.55 8.43 8.22 1ieqA1 GLY 330 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.83 1ieqA1 GLY 330 HA3 -0.05 0.03 0.31 -0.51 4.01 3.80 1ieqA1 HIS 331 H -0.11 0.54 -0.13 -0.55 8.41 8.16 1ieqA1 HIS 331 HA -0.02 -0.03 0.36 -0.75 4.63 4.19 1ieqA1 HIS 331 HB2 -0.06 0.17 0.14 -0.04 3.26 3.47 1ieqA1 HIS 331 HB3 -0.03 -0.08 -0.06 -0.04 3.20 2.99 1ieqA1 HIS 331 HD2 -0.07 0.00 -0.13 -0.04 6.97 6.73 1ieqA1 HIS 331 HE1 0.00 -0.09 -0.04 -0.04 7.75 7.57 1ieqA1 VAL 332 H 0.03 0.58 -0.15 -0.55 8.24 8.15 1ieqA1 VAL 332 HA 0.02 0.20 0.55 -0.75 4.13 4.14 1ieqA1 VAL 332 HB -0.01 0.05 0.18 -0.04 2.12 2.30 1ieqA1 VAL 332 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1ieqA1 VAL 332 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.96 1ieqA1 ASN 333 H 0.01 0.70 0.07 -0.55 8.53 8.76 1ieqA1 ASN 333 HA 0.00 -0.02 0.40 -0.75 4.76 4.39 1ieqA1 ASN 333 HB2 0.01 0.11 0.16 -0.04 2.88 3.11 1ieqA1 ASN 333 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 1ieqA1 ASN 333 HD21 -0.00 -0.07 -0.02 -0.04 7.03 6.90 1ieqA1 ASN 333 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.62 1ieqA1 GLY 334 H 0.03 0.42 -0.43 -0.55 8.43 7.90 1ieqA1 GLY 334 HA2 0.01 0.08 0.60 -0.51 4.01 4.19 1ieqA1 GLY 334 HA3 0.03 -0.06 0.30 -0.51 4.01 3.77 1ieqA1 GLY 335 H 0.01 0.55 -0.23 -0.55 8.43 8.21 1ieqA1 GLY 335 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 1ieqA1 GLY 335 HA3 -0.00 0.06 0.51 -0.51 4.01 4.07 1ieqA1 VAL 336 H -0.00 0.33 -0.15 -0.55 8.24 7.86 1ieqA1 VAL 336 HA -0.05 0.05 0.41 -0.75 4.13 3.79 1ieqA1 VAL 336 HB -0.13 -0.04 0.07 -0.04 2.12 1.98 1ieqA1 VAL 336 HG13 -0.28 -0.02 -0.06 -0.04 0.97 0.57 1ieqA1 VAL 336 HG23 -0.09 -0.01 -0.02 -0.04 0.95 0.79 1ieqA1 ILE 337 H 0.00 0.30 -0.27 -0.55 8.25 7.73 1ieqA1 ILE 337 HA -0.01 0.23 0.82 -0.75 4.18 4.46 1ieqA1 ILE 337 HB 0.03 -0.07 -0.09 -0.04 1.89 1.71 1ieqA1 ILE 337 HG12 -0.02 0.13 -0.11 -0.04 1.49 1.45 1ieqA1 ILE 337 HG13 -0.02 -0.14 -0.39 -0.04 1.21 0.61 1ieqA1 ILE 337 HG23 0.01 0.03 -0.17 -0.04 0.93 0.76 1ieqA1 ILE 337 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 1ieqA1 PRO 338 HA -0.00 0.13 0.48 -0.51 4.44 4.54 1ieqA1 PRO 338 HB2 -0.00 -0.20 0.02 -0.04 2.28 2.06 1ieqA1 PRO 338 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 1ieqA1 PRO 338 HG2 -0.00 0.06 0.06 -0.04 2.03 2.11 1ieqA1 PRO 338 HG3 -0.00 0.15 0.04 -0.04 2.03 2.17 1ieqA1 PRO 338 HD2 -0.00 0.03 0.15 -0.04 3.68 3.82 1ieqA1 PRO 338 HD3 -0.01 0.28 0.21 -0.04 3.65 4.09 1ieqA1 MET 339 H -0.00 0.22 0.20 -0.55 8.47 8.33 1ieqA1 MET 339 HA -0.01 0.12 0.44 -0.75 4.52 4.31 1ieqA1 MET 339 HB2 -0.01 -0.00 0.16 -0.04 2.15 2.26 1ieqA1 MET 339 HB3 -0.01 0.05 -0.01 -0.04 2.03 2.01 1ieqA1 MET 339 HG2 -0.01 0.04 0.07 -0.04 2.63 2.69 1ieqA1 MET 339 HG3 -0.01 0.05 0.04 -0.04 2.56 2.59 1ieqA1 MET 339 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.04 1ieqA1 SER 340 H -0.00 0.07 -0.25 -0.55 8.46 7.73 1ieqA1 SER 340 HA -0.01 0.10 0.36 -0.75 4.49 4.18 1ieqA1 SER 340 HB2 -0.00 0.08 0.01 -0.04 3.95 4.00 1ieqA1 SER 340 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1ieqA1 ARG 341 H -0.00 0.23 -0.40 -0.55 8.46 7.74 1ieqA1 ARG 341 HA 0.00 0.11 0.41 -0.75 4.34 4.11 1ieqA1 ARG 341 HB2 0.00 -0.07 0.06 -0.04 1.90 1.86 1ieqA1 ARG 341 HB3 0.00 0.10 0.02 -0.04 1.80 1.89 1ieqA1 ARG 341 HG2 0.01 -0.05 -0.16 -0.04 1.67 1.43 1ieqA1 ARG 341 HG3 0.02 0.02 -0.17 -0.04 1.67 1.50 1ieqA1 ARG 341 HD2 0.01 -0.10 0.01 -0.04 3.22 3.10 1ieqA1 ARG 341 HD3 0.02 0.20 0.05 -0.04 3.22 3.44 1ieqA1 ILE 342 H -0.00 0.23 -0.21 -0.55 8.25 7.72 1ieqA1 ILE 342 HA 0.00 0.10 0.39 -0.75 4.18 3.92 1ieqA1 ILE 342 HB -0.01 0.07 0.15 -0.04 1.89 2.06 1ieqA1 ILE 342 HG12 -0.00 0.12 -0.04 -0.04 1.49 1.53 1ieqA1 ILE 342 HG13 -0.01 -0.04 -0.04 -0.04 1.21 1.08 1ieqA1 ILE 342 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 1ieqA1 ILE 342 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.75 1ieqA1 ASP 343 H -0.01 0.77 0.02 -0.55 8.40 8.63 1ieqA1 ASP 343 HA -0.02 0.03 0.37 -0.75 4.63 4.26 1ieqA1 ASP 343 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 1ieqA1 ASP 343 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.60 1ieqA1 ASP 344 H -0.01 0.48 -0.35 -0.55 8.40 7.98 1ieqA1 ASP 344 HA -0.01 0.01 0.43 -0.75 4.63 4.30 1ieqA1 ASP 344 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 1ieqA1 ASP 344 HB3 0.00 0.13 0.18 -0.04 2.70 2.96 1ieqA1 ALA 345 H 0.00 0.48 -0.14 -0.55 8.40 8.20 1ieqA1 ALA 345 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 1ieqA1 ALA 345 HB3 0.01 0.08 0.21 -0.04 1.41 1.66 1ieqA1 VAL 346 H -0.02 0.72 -0.03 -0.55 8.24 8.37 1ieqA1 VAL 346 HA -0.05 0.02 0.37 -0.75 4.13 3.71 1ieqA1 VAL 346 HB -0.02 0.03 0.06 -0.04 2.12 2.14 1ieqA1 VAL 346 HG13 -0.04 -0.02 -0.00 -0.04 0.97 0.87 1ieqA1 VAL 346 HG23 -0.03 0.08 0.05 -0.04 0.95 1.01 1ieqA1 THR 347 H -0.01 0.52 -0.40 -0.55 8.28 7.84 1ieqA1 THR 347 HA 0.01 -0.05 0.42 -0.75 4.39 4.02 1ieqA1 THR 347 HB -0.01 0.20 0.24 -0.04 4.32 4.71 1ieqA1 THR 347 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.02 1ieqA1 ARG 348 H -0.00 0.59 -0.04 -0.55 8.46 8.46 1ieqA1 ARG 348 HA 0.00 0.10 0.44 -0.75 4.34 4.13 1ieqA1 ARG 348 HB2 0.03 0.02 0.16 -0.04 1.90 2.07 1ieqA1 ARG 348 HB3 0.05 0.02 -0.28 -0.04 1.80 1.54 1ieqA1 ARG 348 HG2 -0.11 0.21 -0.01 -0.04 1.67 1.72 1ieqA1 ARG 348 HG3 -0.04 -0.08 0.08 -0.04 1.67 1.59 1ieqA1 ARG 348 HD2 -0.00 -0.02 -0.11 -0.04 3.22 3.04 1ieqA1 ARG 348 HD3 -0.00 -0.09 0.04 -0.04 3.22 3.12 1ieqA1 ILE 349 H -0.03 0.58 -0.12 -0.55 8.25 8.13 1ieqA1 ILE 349 HA -0.09 -0.03 0.35 -0.75 4.18 3.66 1ieqA1 ILE 349 HB -0.14 0.05 0.07 -0.04 1.89 1.83 1ieqA1 ILE 349 HG12 -0.96 -0.12 -0.11 -0.04 1.49 0.27 1ieqA1 ILE 349 HG13 -0.23 0.15 -0.04 -0.04 1.21 1.05 1ieqA1 ILE 349 HG23 -0.28 0.01 -0.15 -0.04 0.93 0.46 1ieqA1 ILE 349 HD13 -0.22 0.05 -0.31 -0.04 0.88 0.36 1ieqA1 LEU 350 H 0.01 0.61 -0.17 -0.55 8.37 8.28 1ieqA1 LEU 350 HA 0.02 0.02 0.44 -0.75 4.35 4.08 1ieqA1 LEU 350 HB2 0.09 0.13 0.18 -0.04 1.64 2.00 1ieqA1 LEU 350 HB3 0.24 -0.10 0.03 -0.04 1.64 1.76 1ieqA1 LEU 350 HG -0.00 0.15 0.10 -0.04 1.64 1.85 1ieqA1 LEU 350 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1ieqA1 LEU 350 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1ieqA1 ARG 351 H 0.09 0.65 -0.16 -0.55 8.46 8.49 1ieqA1 ARG 351 HA 0.17 -0.09 0.37 -0.75 4.34 4.04 1ieqA1 ARG 351 HB2 0.04 0.01 0.13 -0.04 1.90 2.04 1ieqA1 ARG 351 HB3 0.04 0.21 0.21 -0.04 1.80 2.23 1ieqA1 ARG 351 HG2 0.05 0.00 -0.19 -0.04 1.67 1.49 1ieqA1 ARG 351 HG3 0.04 -0.17 0.03 -0.04 1.67 1.53 1ieqA1 ARG 351 HD2 -0.04 0.31 0.05 -0.04 3.22 3.50 1ieqA1 ARG 351 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 1ieqA1 VAL 352 H 0.14 0.54 -0.20 -0.55 8.24 8.17 1ieqA1 VAL 352 HA 0.06 0.01 0.40 -0.75 4.13 3.84 1ieqA1 VAL 352 HB 0.32 0.14 0.14 -0.04 2.12 2.67 1ieqA1 VAL 352 HG13 -0.08 -0.03 -0.07 -0.04 0.97 0.75 1ieqA1 VAL 352 HG23 0.09 0.09 0.14 -0.04 0.95 1.22 1ieqA1 LYS 353 H 0.09 0.49 -0.12 -0.55 8.42 8.33 1ieqA1 LYS 353 HA 0.03 0.01 0.36 -0.75 4.32 3.97 1ieqA1 LYS 353 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 1ieqA1 LYS 353 HB3 -0.02 -0.05 -0.05 -0.04 1.79 1.63 1ieqA1 LYS 353 HG2 -0.03 -0.08 -0.05 -0.04 1.46 1.26 1ieqA1 LYS 353 HG3 0.01 0.18 0.05 -0.04 1.46 1.65 1ieqA1 LYS 353 HD2 -0.09 -0.07 -0.06 -0.04 1.69 1.43 1ieqA1 LYS 353 HD3 -0.21 0.09 -0.08 -0.04 1.68 1.43 1ieqA1 LYS 353 HE2 -0.08 -0.16 -0.09 -0.04 2.99 2.62 1ieqA1 LYS 353 HE3 -0.10 -0.09 -0.00 -0.04 2.99 2.75 1ieqA1 PHE 354 H 0.16 0.68 -0.12 -0.55 8.34 8.51 1ieqA1 PHE 354 HA 0.11 -0.05 0.49 -0.75 4.62 4.42 1ieqA1 PHE 354 HB2 -0.04 0.13 0.17 -0.04 3.15 3.37 1ieqA1 PHE 354 HB3 -0.07 -0.07 0.00 -0.04 3.06 2.88 1ieqA1 PHE 354 HD2 -0.25 0.02 -0.08 -0.04 7.28 6.93 1ieqA1 PHE 354 HE2 -0.61 0.07 -0.07 -0.04 7.38 6.73 1ieqA1 PHE 354 HZ -0.51 -0.03 -0.07 -0.04 7.32 6.67 1ieqA1 THR 355 H 0.16 0.67 -0.04 -0.55 8.28 8.53 1ieqA1 THR 355 HA 0.08 -0.04 0.41 -0.75 4.39 4.09 1ieqA1 THR 355 HB 0.05 0.07 0.08 -0.04 4.32 4.48 1ieqA1 THR 355 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1ieqA1 MET 356 H 0.03 0.46 -0.24 -0.55 8.47 8.17 1ieqA1 MET 356 HA -0.11 0.23 0.51 -0.75 4.52 4.40 1ieqA1 MET 356 HB2 -0.06 -0.00 0.05 -0.04 2.15 2.10 1ieqA1 MET 356 HB3 -0.06 -0.03 0.02 -0.04 2.03 1.93 1ieqA1 MET 356 HG2 0.02 0.17 0.11 -0.04 2.63 2.89 1ieqA1 MET 356 HG3 -0.00 -0.09 -0.25 -0.04 2.56 2.18 1ieqA1 MET 356 HE3 -0.04 0.01 -0.19 -0.04 2.10 1.84 1ieqA1 GLY 357 H 0.08 0.36 -0.62 -0.55 8.43 7.71 1ieqA1 GLY 357 HA2 0.11 0.03 0.32 -0.51 4.01 3.96 1ieqA1 GLY 357 HA3 0.04 0.06 0.49 -0.51 4.01 4.10 1ieqA1 LEU 358 H 0.08 0.56 -0.02 -0.55 8.37 8.44 1ieqA1 LEU 358 HA -0.03 0.15 0.19 -0.75 4.35 3.91 1ieqA1 LEU 358 HB2 -0.02 0.19 0.13 -0.04 1.64 1.91 1ieqA1 LEU 358 HB3 -0.25 -0.00 -0.18 -0.04 1.64 1.17 1ieqA1 LEU 358 HG -0.04 -0.02 -0.04 -0.04 1.64 1.50 1ieqA1 LEU 358 HD13 -0.12 -0.03 -0.24 -0.04 0.93 0.49 1ieqA1 LEU 358 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.77 1ieqA1 PHE 359 H 0.40 0.12 -0.24 -0.55 8.34 8.07 1ieqA1 PHE 359 HA -0.04 0.14 0.47 -0.75 4.62 4.43 1ieqA1 PHE 359 HB2 0.12 -0.03 0.00 -0.04 3.15 3.20 1ieqA1 PHE 359 HB3 0.10 0.03 0.02 -0.04 3.06 3.17 1ieqA1 PHE 359 HD2 -0.09 0.00 -0.09 -0.04 7.28 7.06 1ieqA1 PHE 359 HE2 -0.46 -0.03 -0.12 -0.04 7.38 6.73 1ieqA1 PHE 359 HZ -0.56 -0.04 -0.05 -0.04 7.32 6.63 1ieqA1 GLU 360 H 0.15 0.17 -0.38 -0.55 8.60 7.99 1ieqA1 GLU 360 HA 0.10 0.10 0.74 -0.75 4.29 4.48 1ieqA1 GLU 360 HB2 0.09 0.11 0.16 -0.04 2.09 2.41 1ieqA1 GLU 360 HB3 0.07 -0.06 0.05 -0.04 1.99 2.00 1ieqA1 GLU 360 HG2 0.08 -0.01 0.06 -0.04 2.34 2.43 1ieqA1 GLU 360 HG3 0.09 -0.04 0.05 -0.04 2.34 2.40 1ieqA1 ASN 361 H 0.03 0.50 -0.08 -0.55 8.53 8.43 1ieqA1 ASN 361 HA 0.04 0.10 0.92 -0.75 4.76 5.07 1ieqA1 ASN 361 HB2 0.02 0.08 0.14 -0.04 2.88 3.08 1ieqA1 ASN 361 HB3 0.03 0.01 0.15 -0.04 2.79 2.93 1ieqA1 ASN 361 HD21 0.04 -0.06 -0.06 -0.04 7.03 6.91 1ieqA1 ASN 361 HD22 0.03 0.11 -0.01 -0.04 7.74 7.83 1ieqA1 PRO 362 HA -0.20 0.10 0.51 -0.51 4.44 4.34 1ieqA1 PRO 362 HB2 -0.87 -0.10 -0.05 -0.04 2.28 1.22 1ieqA1 PRO 362 HB3 -0.39 -0.03 0.09 -0.04 2.02 1.66 1ieqA1 PRO 362 HG2 -0.14 -0.01 0.01 -0.04 2.03 1.84 1ieqA1 PRO 362 HG3 -0.17 0.25 0.07 -0.04 2.03 2.14 1ieqA1 PRO 362 HD2 -0.00 -0.04 0.04 -0.04 3.68 3.63 1ieqA1 PRO 362 HD3 -0.00 0.14 -0.88 -0.04 3.65 2.87 1ieqA1 TYR 363 H 0.01 0.08 -0.20 -0.55 8.29 7.63 1ieqA1 TYR 363 HA 0.01 0.18 0.96 -0.75 4.56 4.96 1ieqA1 TYR 363 HB2 0.01 0.01 0.02 -0.04 3.06 3.06 1ieqA1 TYR 363 HB3 0.00 -0.06 0.10 -0.04 2.98 2.99 1ieqA1 TYR 363 HD2 0.01 -0.01 0.02 -0.04 7.15 7.12 1ieqA1 TYR 363 HE2 0.01 0.02 -0.04 -0.04 6.85 6.79 1ieqA1 ALA 364 H 0.17 0.02 0.15 -0.55 8.40 8.20 1ieqA1 ALA 364 HA 0.06 0.20 0.49 -0.75 4.34 4.33 1ieqA1 ALA 364 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1ieqA1 ASP 365 H 0.04 0.27 0.15 -0.55 8.40 8.31 1ieqA1 ASP 365 HA 0.04 0.21 0.82 -0.75 4.63 4.95 1ieqA1 ASP 365 HB2 0.03 0.17 0.08 -0.04 2.71 2.95 1ieqA1 ASP 365 HB3 0.02 0.01 0.20 -0.04 2.70 2.90 1ieqA1 PRO 366 HA 0.02 0.07 0.40 -0.51 4.44 4.42 1ieqA1 PRO 366 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1ieqA1 PRO 366 HB3 0.01 0.00 0.08 -0.04 2.02 2.08 1ieqA1 PRO 366 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1ieqA1 PRO 366 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 1ieqA1 PRO 366 HD2 0.02 0.06 0.21 -0.04 3.68 3.92 1ieqA1 PRO 366 HD3 0.03 0.48 0.27 -0.04 3.65 4.38 1ieqA1 ALA 367 H 0.02 0.16 -0.28 -0.55 8.40 7.75 1ieqA1 ALA 367 HA 0.01 0.06 0.43 -0.75 4.34 4.08 1ieqA1 ALA 367 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1ieqA1 MET 368 H 0.02 0.46 -0.40 -0.55 8.47 8.01 1ieqA1 MET 368 HA 0.02 0.08 0.53 -0.75 4.52 4.38 1ieqA1 MET 368 HB2 0.02 0.25 0.09 -0.04 2.15 2.47 1ieqA1 MET 368 HB3 0.01 -0.01 -0.06 -0.04 2.03 1.93 1ieqA1 MET 368 HG2 0.02 -0.15 -0.01 -0.04 2.63 2.44 1ieqA1 MET 368 HG3 0.02 0.12 0.02 -0.04 2.56 2.67 1ieqA1 MET 368 HE3 0.01 0.06 0.05 -0.04 2.10 2.18 1ieqA1 ALA 369 H 0.02 0.35 -0.24 -0.55 8.40 7.99 1ieqA1 ALA 369 HA 0.02 0.21 0.45 -0.75 4.34 4.27 1ieqA1 ALA 369 HB3 0.03 -0.03 0.12 -0.04 1.41 1.49 1ieqA1 GLU 370 H 0.01 0.22 -0.31 -0.55 8.60 7.96 1ieqA1 GLU 370 HA -0.01 0.10 0.46 -0.75 4.29 4.09 1ieqA1 GLU 370 HB2 -0.01 0.08 0.02 -0.04 2.09 2.14 1ieqA1 GLU 370 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 1ieqA1 GLU 370 HG2 0.00 -0.05 -0.03 -0.04 2.34 2.23 1ieqA1 GLU 370 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1ieqA1 GLN 371 H 0.01 0.73 -0.36 -0.55 8.47 8.30 1ieqA1 GLN 371 HA -0.01 -0.03 0.49 -0.75 4.36 4.06 1ieqA1 GLN 371 HB2 0.03 0.22 0.11 -0.04 2.15 2.47 1ieqA1 GLN 371 HB3 0.12 -0.13 -0.18 -0.04 2.02 1.79 1ieqA1 GLN 371 HG2 0.03 0.01 0.09 -0.04 2.40 2.49 1ieqA1 GLN 371 HG3 0.05 0.05 0.06 -0.04 2.39 2.51 1ieqA1 GLN 371 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.87 1ieqA1 GLN 371 HE22 0.01 0.03 -0.06 -0.04 7.69 7.64 1ieqA1 LEU 372 H -0.00 0.37 -0.11 -0.55 8.37 8.08 1ieqA1 LEU 372 HA 0.01 -0.09 0.47 -0.75 4.35 3.99 1ieqA1 LEU 372 HB2 -0.02 0.04 0.15 -0.04 1.64 1.77 1ieqA1 LEU 372 HB3 -0.01 0.04 0.17 -0.04 1.64 1.80 1ieqA1 LEU 372 HG -0.05 0.08 -0.39 -0.04 1.64 1.23 1ieqA1 LEU 372 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.77 1ieqA1 LEU 372 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 1ieqA1 GLY 373 H 0.01 -0.02 0.31 -0.55 8.43 8.18 1ieqA1 GLY 373 HA2 -0.08 -0.11 0.34 -0.51 4.01 3.66 1ieqA1 GLY 373 HA3 -0.08 0.21 0.48 -0.51 4.01 4.11 1ieqA1 LYS 374 H -0.16 0.49 -0.22 -0.55 8.42 7.98 1ieqA1 LYS 374 HA -0.16 0.09 0.38 -0.75 4.32 3.88 1ieqA1 LYS 374 HB2 -0.33 0.29 0.20 -0.04 1.87 1.99 1ieqA1 LYS 374 HB3 -0.96 -0.20 0.14 -0.04 1.79 0.73 1ieqA1 LYS 374 HG2 -0.21 -0.24 0.04 -0.04 1.46 1.01 1ieqA1 LYS 374 HG3 -0.14 0.10 0.10 -0.04 1.46 1.47 1ieqA1 LYS 374 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 1ieqA1 LYS 374 HD3 -0.12 0.10 0.02 -0.04 1.68 1.63 1ieqA1 LYS 374 HE2 -0.39 -0.05 0.03 -0.04 2.99 2.54 1ieqA1 LYS 374 HE3 -0.10 -0.08 0.01 -0.04 2.99 2.77 1ieqA1 GLN 375 H -0.11 0.20 0.22 -0.55 8.47 8.23 1ieqA1 GLN 375 HA -0.08 0.09 0.36 -0.75 4.36 3.97 1ieqA1 GLN 375 HB2 -0.06 0.07 0.17 -0.04 2.15 2.29 1ieqA1 GLN 375 HB3 -0.06 -0.01 0.08 -0.04 2.02 2.00 1ieqA1 GLN 375 HG2 -0.03 0.04 0.00 -0.04 2.40 2.37 1ieqA1 GLN 375 HG3 -0.04 -0.02 -0.09 -0.04 2.39 2.20 1ieqA1 GLN 375 HE21 -0.05 0.01 -0.06 -0.04 6.97 6.84 1ieqA1 GLN 375 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 1ieqA1 GLU 376 H -0.13 0.13 -0.26 -0.55 8.60 7.80 1ieqA1 GLU 376 HA -0.00 0.09 0.42 -0.75 4.29 4.04 1ieqA1 GLU 376 HB2 -0.04 0.02 0.04 -0.04 2.09 2.06 1ieqA1 GLU 376 HB3 0.06 0.05 0.00 -0.04 1.99 2.06 1ieqA1 GLU 376 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1ieqA1 GLU 376 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1ieqA1 HIS 377 H -0.17 0.39 -0.21 -0.55 8.41 7.88 1ieqA1 HIS 377 HA 0.08 0.08 0.45 -0.75 4.63 4.49 1ieqA1 HIS 377 HB2 -0.04 0.10 0.08 -0.04 3.26 3.35 1ieqA1 HIS 377 HB3 0.12 -0.04 0.03 -0.04 3.20 3.27 1ieqA1 HIS 377 HD2 0.03 -0.08 -0.15 -0.04 6.97 6.72 1ieqA1 HIS 377 HE1 0.00 0.03 0.08 -0.04 7.75 7.82 1ieqA1 ARG 378 H -0.04 0.38 -0.21 -0.55 8.46 8.03 1ieqA1 ARG 378 HA -0.19 -0.01 0.36 -0.75 4.34 3.75 1ieqA1 ARG 378 HB2 -0.07 0.16 0.09 -0.04 1.90 2.04 1ieqA1 ARG 378 HB3 -0.09 -0.05 -0.04 -0.04 1.80 1.58 1ieqA1 ARG 378 HG2 -0.16 -0.07 -0.05 -0.04 1.67 1.35 1ieqA1 ARG 378 HG3 -0.11 0.05 -0.13 -0.04 1.67 1.44 1ieqA1 ARG 378 HD2 -0.08 -0.00 -0.06 -0.04 3.22 3.03 1ieqA1 ARG 378 HD3 -0.09 -0.06 -0.08 -0.04 3.22 2.94 1ieqA1 ASP 379 H -0.02 0.49 -0.27 -0.55 8.40 8.05 1ieqA1 ASP 379 HA -0.03 0.02 0.41 -0.75 4.63 4.28 1ieqA1 ASP 379 HB2 0.01 0.14 0.15 -0.04 2.71 2.97 1ieqA1 ASP 379 HB3 -0.00 -0.02 0.00 -0.04 2.70 2.65 1ieqA1 LEU 380 H 0.05 0.46 -0.23 -0.55 8.37 8.11 1ieqA1 LEU 380 HA 0.03 0.03 0.44 -0.75 4.35 4.09 1ieqA1 LEU 380 HB2 0.09 0.02 0.12 -0.04 1.64 1.83 1ieqA1 LEU 380 HB3 0.22 0.18 0.24 -0.04 1.64 2.25 1ieqA1 LEU 380 HG 0.20 -0.02 -0.24 -0.04 1.64 1.55 1ieqA1 LEU 380 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 1ieqA1 LEU 380 HD23 0.00 -0.02 -0.20 -0.04 0.89 0.63 1ieqA1 ALA 381 H -0.01 0.65 -0.07 -0.55 8.40 8.43 1ieqA1 ALA 381 HA 0.17 0.02 0.36 -0.75 4.34 4.13 1ieqA1 ALA 381 HB3 -0.45 0.03 0.04 -0.04 1.41 0.98 1ieqA1 ARG 382 H -0.05 0.52 -0.35 -0.55 8.46 8.02 1ieqA1 ARG 382 HA -0.05 -0.01 0.47 -0.75 4.34 4.00 1ieqA1 ARG 382 HB2 -0.05 0.02 0.10 -0.04 1.90 1.93 1ieqA1 ARG 382 HB3 -0.05 0.22 0.16 -0.04 1.80 2.08 1ieqA1 ARG 382 HG2 -0.07 0.06 -0.23 -0.04 1.67 1.39 1ieqA1 ARG 382 HG3 -0.04 -0.16 -0.11 -0.04 1.67 1.31 1ieqA1 ARG 382 HD2 -0.02 -0.09 -0.10 -0.04 3.22 2.97 1ieqA1 ARG 382 HD3 -0.02 0.04 -0.06 -0.04 3.22 3.14 1ieqA1 GLU 383 H -0.05 0.53 -0.17 -0.55 8.60 8.37 1ieqA1 GLU 383 HA -0.20 0.01 0.42 -0.75 4.29 3.76 1ieqA1 GLU 383 HB2 -0.09 0.01 0.14 -0.04 2.09 2.11 1ieqA1 GLU 383 HB3 -0.04 0.17 0.22 -0.04 1.99 2.30 1ieqA1 GLU 383 HG2 -0.08 -0.01 -0.18 -0.04 2.34 2.03 1ieqA1 GLU 383 HG3 -0.15 -0.02 0.03 -0.04 2.34 2.15 1ieqA1 ALA 384 H 0.01 0.57 -0.08 -0.55 8.40 8.36 1ieqA1 ALA 384 HA 0.01 0.01 0.39 -0.75 4.34 4.00 1ieqA1 ALA 384 HB3 0.08 0.00 0.05 -0.04 1.41 1.50 1ieqA1 ALA 385 H 0.01 0.63 -0.14 -0.55 8.40 8.35 1ieqA1 ALA 385 HA 0.08 0.04 0.41 -0.75 4.34 4.11 1ieqA1 ALA 385 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1ieqA1 ARG 386 H -0.05 0.51 -0.13 -0.55 8.46 8.24 1ieqA1 ARG 386 HA -0.06 0.08 0.38 -0.75 4.34 3.98 1ieqA1 ARG 386 HB2 -0.15 -0.03 0.18 -0.04 1.90 1.85 1ieqA1 ARG 386 HB3 -0.20 0.10 0.18 -0.04 1.80 1.84 1ieqA1 ARG 386 HG2 -0.17 -0.04 -0.12 -0.04 1.67 1.29 1ieqA1 ARG 386 HG3 -0.18 -0.10 -0.16 -0.04 1.67 1.18 1ieqA1 ARG 386 HD2 -0.15 0.05 -0.33 -0.04 3.22 2.75 1ieqA1 ARG 386 HD3 -0.12 -0.02 -0.21 -0.04 3.22 2.83 1ieqA1 LYS 387 H -0.05 0.61 -0.06 -0.55 8.42 8.37 1ieqA1 LYS 387 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 1ieqA1 LYS 387 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1ieqA1 LYS 387 HB3 0.02 -0.02 0.07 -0.04 1.79 1.81 1ieqA1 LYS 387 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 1ieqA1 LYS 387 HG3 -0.08 0.20 0.09 -0.04 1.46 1.63 1ieqA1 LYS 387 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 1ieqA1 LYS 387 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 1ieqA1 LYS 387 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1ieqA1 LYS 387 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.83 1ieqA1 SER 388 H 0.09 0.31 -0.64 -0.55 8.46 7.68 1ieqA1 SER 388 HA 0.17 0.09 0.56 -0.75 4.49 4.55 1ieqA1 SER 388 HB2 0.22 -0.12 0.05 -0.04 3.95 4.06 1ieqA1 SER 388 HB3 0.13 0.02 -0.07 -0.04 3.93 3.97 1ieqA1 LEU 389 H 0.15 0.34 -0.17 -0.55 8.37 8.15 1ieqA1 LEU 389 HA 0.17 0.11 0.44 -0.75 4.35 4.31 1ieqA1 LEU 389 HB2 0.20 0.01 0.06 -0.04 1.64 1.87 1ieqA1 LEU 389 HB3 0.25 -0.16 -0.08 -0.04 1.64 1.61 1ieqA1 LEU 389 HG 0.07 0.34 0.19 -0.04 1.64 2.20 1ieqA1 LEU 389 HD13 -0.02 -0.04 0.02 -0.04 0.93 0.85 1ieqA1 LEU 389 HD23 0.09 -0.06 -0.06 -0.04 0.89 0.82 1ieqA1 VAL 390 H -0.00 0.45 0.25 -0.55 8.24 8.39 1ieqA1 VAL 390 HA 0.13 0.34 0.98 -0.75 4.13 4.83 1ieqA1 VAL 390 HB 0.06 -0.15 0.13 -0.04 2.12 2.12 1ieqA1 VAL 390 HG13 0.06 0.01 -0.20 -0.04 0.97 0.80 1ieqA1 VAL 390 HG23 0.46 0.06 -0.47 -0.04 0.95 0.96 1ieqA1 LEU 391 H -0.08 0.38 0.08 -0.55 8.37 8.21 1ieqA1 LEU 391 HA -0.39 0.04 0.69 -0.75 4.35 3.93 1ieqA1 LEU 391 HB2 -1.02 -0.01 -0.00 -0.04 1.64 0.56 1ieqA1 LEU 391 HB3 -0.31 0.24 0.10 -0.04 1.64 1.63 1ieqA1 LEU 391 HG -0.32 -0.10 -0.33 -0.04 1.64 0.86 1ieqA1 LEU 391 HD13 -0.67 0.01 -0.08 -0.04 0.93 0.16 1ieqA1 LEU 391 HD23 -0.41 -0.00 -0.29 -0.04 0.89 0.14 1ieqA1 LEU 392 H -0.30 0.57 0.45 -0.55 8.37 8.54 1ieqA1 LEU 392 HA -0.17 0.13 0.82 -0.75 4.35 4.38 1ieqA1 LEU 392 HB2 -0.45 0.03 0.04 -0.04 1.64 1.22 1ieqA1 LEU 392 HB3 -0.83 -0.03 0.03 -0.04 1.64 0.77 1ieqA1 LEU 392 HG -0.50 0.10 -0.12 -0.04 1.64 1.08 1ieqA1 LEU 392 HD13 -1.19 -0.03 -0.08 -0.04 0.93 -0.41 1ieqA1 LEU 392 HD23 -1.00 0.01 -0.12 -0.04 0.89 -0.26 1ieqA1 LYS 393 H -0.21 0.27 0.22 -0.55 8.42 8.15 1ieqA1 LYS 393 HA -0.04 0.14 0.59 -0.75 4.32 4.25 1ieqA1 LYS 393 HB2 -0.05 0.09 -0.22 -0.04 1.87 1.65 1ieqA1 LYS 393 HB3 -0.11 -0.17 -0.05 -0.04 1.79 1.42 1ieqA1 LYS 393 HG2 -0.06 0.02 -0.19 -0.04 1.46 1.18 1ieqA1 LYS 393 HG3 -0.03 0.06 0.06 -0.04 1.46 1.52 1ieqA1 LYS 393 HD2 -0.03 -0.09 -0.06 -0.04 1.69 1.46 1ieqA1 LYS 393 HD3 -0.06 -0.07 -0.20 -0.04 1.68 1.30 1ieqA1 LYS 393 HE2 -0.04 -0.05 -0.21 -0.04 2.99 2.66 1ieqA1 LYS 393 HE3 -0.03 0.01 0.01 -0.04 2.99 2.95 1ieqA1 ASN 394 H -0.06 0.26 0.03 -0.55 8.53 8.21 1ieqA1 ASN 394 HA -0.11 0.03 0.79 -0.75 4.76 4.73 1ieqA1 ASN 394 HB2 -0.17 -0.02 -0.22 -0.04 2.88 2.42 1ieqA1 ASN 394 HB3 -0.09 0.07 0.14 -0.04 2.79 2.87 1ieqA1 ASN 394 HD21 -0.05 0.50 0.07 -0.04 7.03 7.52 1ieqA1 ASN 394 HD22 -0.06 0.03 0.04 -0.04 7.74 7.71 1ieqA1 GLY 395 H -0.05 0.76 0.20 -0.55 8.43 8.79 1ieqA1 GLY 395 HA2 -0.03 -0.07 0.41 -0.51 4.01 3.81 1ieqA1 GLY 395 HA3 -0.03 0.22 0.68 -0.51 4.01 4.37 1ieqA1 LYS 396 H -0.02 0.08 0.21 -0.55 8.42 8.14 1ieqA1 LYS 396 HA -0.02 0.21 0.59 -0.75 4.32 4.35 1ieqA1 LYS 396 HB2 -0.01 -0.09 0.16 -0.04 1.87 1.88 1ieqA1 LYS 396 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 1ieqA1 LYS 396 HG2 -0.02 0.26 0.01 -0.04 1.46 1.67 1ieqA1 LYS 396 HG3 -0.01 -0.12 0.10 -0.04 1.46 1.38 1ieqA1 LYS 396 HD2 -0.00 -0.07 0.00 -0.04 1.69 1.57 1ieqA1 LYS 396 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1ieqA1 LYS 396 HE2 -0.01 0.20 -0.38 -0.04 2.99 2.75 1ieqA1 LYS 396 HE3 -0.01 -0.14 -0.20 -0.04 2.99 2.60 1ieqA1 THR 397 H -0.01 0.10 0.02 -0.55 8.28 7.84 1ieqA1 THR 397 HA -0.01 0.29 0.91 -0.75 4.39 4.82 1ieqA1 THR 397 HB -0.01 0.01 0.13 -0.04 4.32 4.42 1ieqA1 THR 397 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.05 1ieqA1 SER 398 H -0.00 0.15 0.14 -0.55 8.46 8.20 1ieqA1 SER 398 HA -0.00 0.15 0.34 -0.75 4.49 4.21 1ieqA1 SER 398 HB2 -0.00 0.05 0.09 -0.04 3.95 4.04 1ieqA1 SER 398 HB3 -0.00 0.01 0.14 -0.04 3.93 4.03 1ieqA1 THR 399 H -0.00 -0.08 -0.38 -0.55 8.28 7.26 1ieqA1 THR 399 HA -0.00 0.27 0.85 -0.75 4.39 4.75 1ieqA1 THR 399 HB -0.00 0.02 0.07 -0.04 4.32 4.37 1ieqA1 THR 399 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 1ieqA1 ASP 400 H -0.01 0.17 -0.20 -0.55 8.40 7.81 1ieqA1 ASP 400 HA -0.00 -0.01 0.43 -0.75 4.63 4.30 1ieqA1 ASP 400 HB2 -0.01 0.12 0.16 -0.04 2.71 2.93 1ieqA1 ASP 400 HB3 -0.01 0.17 0.07 -0.04 2.70 2.88 1ieqA1 ALA 401 H -0.00 0.02 0.17 -0.55 8.40 8.05 1ieqA1 ALA 401 HA -0.00 0.16 0.59 -0.75 4.34 4.33 1ieqA1 ALA 401 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1ieqA1 PRO 402 HA -0.03 0.12 0.45 -0.51 4.44 4.47 1ieqA1 PRO 402 HB2 -0.01 0.10 0.09 -0.04 2.28 2.41 1ieqA1 PRO 402 HB3 -0.03 0.05 0.15 -0.04 2.02 2.15 1ieqA1 PRO 402 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.09 1ieqA1 PRO 402 HG3 -0.01 0.08 0.12 -0.04 2.03 2.17 1ieqA1 PRO 402 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1ieqA1 PRO 402 HD3 -0.01 0.15 0.28 -0.04 3.65 4.03 1ieqA1 LEU 403 H -0.04 0.06 0.02 -0.55 8.37 7.86 1ieqA1 LEU 403 HA -0.04 0.08 0.33 -0.75 4.35 3.97 1ieqA1 LEU 403 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.53 1ieqA1 LEU 403 HB3 -0.07 -0.09 -0.04 -0.04 1.64 1.40 1ieqA1 LEU 403 HG -0.12 0.04 -0.46 -0.04 1.64 1.05 1ieqA1 LEU 403 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 1ieqA1 LEU 403 HD23 -0.06 -0.06 -0.27 -0.04 0.89 0.46 1ieqA1 LEU 404 H -0.07 -0.01 -0.13 -0.55 8.37 7.62 1ieqA1 LEU 404 HA -0.07 0.11 0.49 -0.75 4.35 4.12 1ieqA1 LEU 404 HB2 -0.06 -0.02 -0.02 -0.04 1.64 1.49 1ieqA1 LEU 404 HB3 0.09 0.07 -0.02 -0.04 1.64 1.73 1ieqA1 LEU 404 HG -0.12 -0.11 -0.09 -0.04 1.64 1.29 1ieqA1 LEU 404 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.60 1ieqA1 LEU 404 HD23 -0.12 0.03 -0.14 -0.04 0.89 0.62 1ieqA1 PRO 405 HA 0.00 0.10 0.36 -0.51 4.44 4.39 1ieqA1 PRO 405 HB2 0.03 0.04 -0.23 -0.04 2.28 2.08 1ieqA1 PRO 405 HB3 0.04 -0.04 -0.33 -0.04 2.02 1.64 1ieqA1 PRO 405 HG2 0.03 0.05 0.01 -0.04 2.03 2.08 1ieqA1 PRO 405 HG3 0.07 -0.02 -0.05 -0.04 2.03 2.00 1ieqA1 PRO 405 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 1ieqA1 PRO 405 HD3 0.04 0.10 0.39 -0.04 3.65 4.14 1ieqA1 LEU 406 H -0.17 0.70 0.35 -0.55 8.37 8.71 1ieqA1 LEU 406 HA -0.20 0.24 0.70 -0.75 4.35 4.34 1ieqA1 LEU 406 HB2 -0.53 -0.06 -0.05 -0.04 1.64 0.95 1ieqA1 LEU 406 HB3 -0.70 0.04 -0.05 -0.04 1.64 0.89 1ieqA1 LEU 406 HG -0.34 -0.03 -0.09 -0.04 1.64 1.13 1ieqA1 LEU 406 HD13 -0.52 -0.04 -0.13 -0.04 0.93 0.19 1ieqA1 LEU 406 HD23 -0.76 0.03 -0.09 -0.04 0.89 0.03 1ieqA1 PRO 407 HA 0.12 0.05 0.49 -0.51 4.44 4.59 1ieqA1 PRO 407 HB2 0.19 0.07 -0.10 -0.04 2.28 2.40 1ieqA1 PRO 407 HB3 0.10 -0.00 0.09 -0.04 2.02 2.17 1ieqA1 PRO 407 HG2 0.15 0.02 0.06 -0.04 2.03 2.22 1ieqA1 PRO 407 HG3 0.07 0.09 0.06 -0.04 2.03 2.21 1ieqA1 PRO 407 HD2 0.08 0.03 0.11 -0.04 3.68 3.87 1ieqA1 PRO 407 HD3 -0.10 0.24 0.25 -0.04 3.65 4.01 1ieqA1 LYS 408 H 0.08 0.15 0.17 -0.55 8.42 8.26 1ieqA1 LYS 408 HA -0.16 0.14 0.46 -0.75 4.32 4.01 1ieqA1 LYS 408 HB2 -0.04 -0.06 0.10 -0.04 1.87 1.83 1ieqA1 LYS 408 HB3 -0.17 -0.00 0.11 -0.04 1.79 1.69 1ieqA1 LYS 408 HG2 -0.43 -0.00 -0.08 -0.04 1.46 0.90 1ieqA1 LYS 408 HG3 0.01 0.07 0.07 -0.04 1.46 1.57 1ieqA1 LYS 408 HD2 -0.05 -0.09 0.02 -0.04 1.69 1.52 1ieqA1 LYS 408 HD3 -0.15 0.28 0.02 -0.04 1.68 1.80 1ieqA1 LYS 408 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1ieqA1 LYS 408 HE3 0.03 0.09 -0.02 -0.04 2.99 3.05 1ieqA1 LYS 409 H 0.07 0.08 -0.18 -0.55 8.42 7.84 1ieqA1 LYS 409 HA 0.03 0.14 0.94 -0.75 4.32 4.67 1ieqA1 LYS 409 HB2 0.01 -0.03 -0.00 -0.04 1.87 1.80 1ieqA1 LYS 409 HB3 0.04 0.01 0.12 -0.04 1.79 1.91 1ieqA1 LYS 409 HG2 0.03 0.04 -0.28 -0.04 1.46 1.20 1ieqA1 LYS 409 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 1ieqA1 LYS 409 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1ieqA1 LYS 409 HD3 0.02 0.01 -0.04 -0.04 1.68 1.62 1ieqA1 LYS 409 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 1ieqA1 LYS 409 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.86 1ieqA1 ALA 410 H 0.04 0.35 0.07 -0.55 8.40 8.32 1ieqA1 ALA 410 HA 0.06 0.15 0.61 -0.75 4.34 4.40 1ieqA1 ALA 410 HB3 0.07 0.03 -0.14 -0.04 1.41 1.32 1ieqA1 PRO 411 HA -0.00 0.09 0.49 -0.51 4.44 4.51 1ieqA1 PRO 411 HB2 -0.02 0.09 0.14 -0.04 2.28 2.45 1ieqA1 PRO 411 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 1ieqA1 PRO 411 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1ieqA1 PRO 411 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1ieqA1 PRO 411 HD2 0.01 0.13 0.21 -0.04 3.68 4.00 1ieqA1 PRO 411 HD3 0.03 0.12 0.16 -0.04 3.65 3.92 1ieqA1 LYS 412 H -0.02 0.15 -0.05 -0.55 8.42 7.95 1ieqA1 LYS 412 HA 0.03 0.24 0.79 -0.75 4.32 4.62 1ieqA1 LYS 412 HB2 -0.05 0.02 -0.26 -0.04 1.87 1.54 1ieqA1 LYS 412 HB3 -0.07 0.22 0.09 -0.04 1.79 1.99 1ieqA1 LYS 412 HG2 0.10 -0.06 -0.22 -0.04 1.46 1.24 1ieqA1 LYS 412 HG3 0.04 -0.06 0.02 -0.04 1.46 1.42 1ieqA1 LYS 412 HD2 -0.14 -0.09 -0.00 -0.04 1.69 1.42 1ieqA1 LYS 412 HD3 -0.39 0.27 -0.02 -0.04 1.68 1.49 1ieqA1 LYS 412 HE2 -0.32 -0.07 -0.06 -0.04 2.99 2.50 1ieqA1 LYS 412 HE3 -0.07 -0.11 -0.03 -0.04 2.99 2.73 1ieqA1 ILE 413 H 0.09 0.68 0.35 -0.55 8.25 8.83 1ieqA1 ILE 413 HA -0.05 0.09 1.13 -0.75 4.18 4.59 1ieqA1 ILE 413 HB -0.38 0.04 0.03 -0.04 1.89 1.54 1ieqA1 ILE 413 HG12 0.02 0.17 -0.03 -0.04 1.49 1.61 1ieqA1 ILE 413 HG13 0.03 -0.12 -0.26 -0.04 1.21 0.82 1ieqA1 ILE 413 HG23 -0.44 0.00 -0.27 -0.04 0.93 0.19 1ieqA1 ILE 413 HD13 0.20 0.00 -0.17 -0.04 0.88 0.87 1ieqA1 LEU 414 H -0.29 0.51 0.37 -0.55 8.37 8.40 1ieqA1 LEU 414 HA -0.31 0.28 1.10 -0.75 4.35 4.66 1ieqA1 LEU 414 HB2 -2.42 0.03 -0.07 -0.04 1.64 -0.87 1ieqA1 LEU 414 HB3 -0.61 -0.01 0.07 -0.04 1.64 1.05 1ieqA1 LEU 414 HG -0.21 -0.05 -0.42 -0.04 1.64 0.93 1ieqA1 LEU 414 HD13 -0.13 0.05 -0.11 -0.04 0.93 0.70 1ieqA1 LEU 414 HD23 -0.18 -0.01 -0.17 -0.04 0.89 0.49 1ieqA1 VAL 415 H 0.01 0.70 0.36 -0.55 8.24 8.76 1ieqA1 VAL 415 HA 0.07 0.28 1.02 -0.75 4.13 4.75 1ieqA1 VAL 415 HB 0.21 -0.01 0.10 -0.04 2.12 2.38 1ieqA1 VAL 415 HG13 0.16 -0.04 -0.12 -0.04 0.97 0.93 1ieqA1 VAL 415 HG23 0.12 0.01 -0.16 -0.04 0.95 0.88 1ieqA1 ALA 416 H 0.06 0.71 0.44 -0.55 8.40 9.07 1ieqA1 ALA 416 HA 0.02 0.07 0.81 -0.75 4.34 4.48 1ieqA1 ALA 416 HB3 -0.07 -0.01 -0.03 -0.04 1.41 1.26 1ieqA1 GLY 417 H -0.01 0.42 0.33 -0.55 8.43 8.62 1ieqA1 GLY 417 HA2 0.07 0.04 0.52 -0.51 4.01 4.12 1ieqA1 GLY 417 HA3 0.11 0.21 1.10 -0.51 4.01 4.92 1ieqA1 SER 418 H 0.19 0.21 0.32 -0.55 8.46 8.64 1ieqA1 SER 418 HA 0.14 0.04 0.51 -0.75 4.49 4.42 1ieqA1 SER 418 HB2 0.31 -0.01 0.12 -0.04 3.95 4.33 1ieqA1 SER 418 HB3 0.21 0.05 0.19 -0.04 3.93 4.33 1ieqA1 HIS 419 H 0.36 0.52 -0.18 -0.55 8.41 8.57 1ieqA1 HIS 419 HA 0.16 0.15 0.80 -0.75 4.63 4.97 1ieqA1 HIS 419 HB2 0.11 -0.01 -0.53 -0.04 3.26 2.78 1ieqA1 HIS 419 HB3 0.12 0.04 -0.08 -0.04 3.20 3.23 1ieqA1 HIS 419 HD2 0.11 0.09 -0.22 -0.04 6.97 6.91 1ieqA1 HIS 419 HE1 0.14 0.12 -0.12 -0.04 7.75 7.84 1ieqA1 ALA 420 H 0.19 0.37 -0.32 -0.55 8.40 8.09 1ieqA1 ALA 420 HA 0.09 0.09 0.40 -0.75 4.34 4.16 1ieqA1 ALA 420 HB3 0.22 0.08 -0.11 -0.04 1.41 1.56 1ieqA1 ASP 421 H -0.00 0.24 -0.38 -0.55 8.40 7.71 1ieqA1 ASP 421 HA -0.14 0.00 0.74 -0.75 4.63 4.48 1ieqA1 ASP 421 HB2 -0.61 0.02 -0.21 -0.04 2.71 1.87 1ieqA1 ASP 421 HB3 -0.43 0.07 0.06 -0.04 2.70 2.36 1ieqA1 ASN 422 H -0.07 0.35 -0.30 -0.55 8.53 7.96 1ieqA1 ASN 422 HA -0.20 0.11 0.82 -0.75 4.76 4.73 1ieqA1 ASN 422 HB2 -0.36 0.19 -0.04 -0.04 2.88 2.63 1ieqA1 ASN 422 HB3 -0.34 0.06 0.23 -0.04 2.79 2.70 1ieqA1 ASN 422 HD21 -1.36 -0.04 0.10 -0.04 7.03 5.68 1ieqA1 ASN 422 HD22 -1.02 0.22 0.09 -0.04 7.74 6.98 1ieqA1 LEU 423 H -0.10 0.19 -0.09 -0.55 8.37 7.83 1ieqA1 LEU 423 HA -0.03 0.11 0.25 -0.75 4.35 3.93 1ieqA1 LEU 423 HB2 -0.05 -0.04 -0.05 -0.04 1.64 1.46 1ieqA1 LEU 423 HB3 -0.04 0.08 0.04 -0.04 1.64 1.67 1ieqA1 LEU 423 HG -0.03 0.04 -0.28 -0.04 1.64 1.33 1ieqA1 LEU 423 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.69 1ieqA1 LEU 423 HD23 -0.05 -0.03 -0.32 -0.04 0.89 0.46 1ieqA1 GLY 424 H -0.08 0.13 -0.09 -0.55 8.43 7.85 1ieqA1 GLY 424 HA2 0.02 0.07 0.38 -0.51 4.01 3.97 1ieqA1 GLY 424 HA3 0.01 0.12 0.25 -0.51 4.01 3.89 1ieqA1 TYR 425 H 0.01 -0.02 -0.15 -0.55 8.29 7.58 1ieqA1 TYR 425 HA -0.09 0.07 0.43 -0.75 4.56 4.22 1ieqA1 TYR 425 HB2 -0.24 0.07 0.14 -0.04 3.06 2.99 1ieqA1 TYR 425 HB3 -0.37 0.08 -0.05 -0.04 2.98 2.59 1ieqA1 TYR 425 HD2 -0.73 0.00 -0.12 -0.04 7.15 6.26 1ieqA1 TYR 425 HE2 -0.27 -0.02 -0.04 -0.04 6.85 6.48 1ieqA1 GLN 426 H 0.08 0.24 -0.31 -0.55 8.47 7.93 1ieqA1 GLN 426 HA 0.12 0.05 0.37 -0.75 4.36 4.13 1ieqA1 GLN 426 HB2 0.05 -0.08 0.03 -0.04 2.15 2.10 1ieqA1 GLN 426 HB3 0.02 0.17 0.05 -0.04 2.02 2.22 1ieqA1 GLN 426 HG2 0.03 0.32 -0.13 -0.04 2.40 2.58 1ieqA1 GLN 426 HG3 0.05 -0.06 -0.02 -0.04 2.39 2.32 1ieqA1 GLN 426 HE21 -0.02 0.25 -0.04 -0.04 6.97 7.12 1ieqA1 GLN 426 HE22 -0.01 0.42 -0.25 -0.04 7.69 7.81 1ieqA1 CYS 427 H 0.05 0.24 -0.39 -0.55 8.50 7.86 1ieqA1 CYS 427 HA 0.06 0.03 0.59 -0.75 4.58 4.52 1ieqA1 CYS 427 HB2 0.06 0.05 0.03 -0.04 2.97 3.06 1ieqA1 CYS 427 HB3 0.09 0.03 -0.09 -0.04 2.97 2.96 1ieqA1 GLY 428 H 0.03 0.30 -0.09 -0.55 8.43 8.13 1ieqA1 GLY 428 HA2 -0.14 -0.05 0.26 -0.51 4.01 3.57 1ieqA1 GLY 428 HA3 -0.18 0.05 0.37 -0.51 4.01 3.75 1ieqA1 GLY 429 H -0.54 0.05 0.14 -0.55 8.43 7.53 1ieqA1 GLY 429 HA2 -0.18 -0.03 -0.03 -0.51 4.01 3.27 1ieqA1 GLY 429 HA3 -0.20 0.12 0.22 -0.51 4.01 3.64 1ieqA1 TRP 430 H -0.28 0.33 0.10 -0.55 7.97 7.57 1ieqA1 TRP 430 HA 0.17 0.00 0.35 -0.75 4.62 4.39 1ieqA1 TRP 430 HB2 0.18 0.23 -0.10 -0.04 3.23 3.49 1ieqA1 TRP 430 HB3 0.22 -0.07 0.18 -0.04 3.23 3.52 1ieqA1 TRP 430 HD1 0.07 0.07 -0.13 -0.04 7.22 7.19 1ieqA1 TRP 430 HE1 -0.03 -0.09 0.03 -0.04 10.20 10.08 1ieqA1 TRP 430 HE3 0.25 0.06 0.02 -0.04 7.59 7.88 1ieqA1 TRP 430 HZ2 0.29 -0.05 0.02 -0.04 7.44 7.66 1ieqA1 TRP 430 HZ3 0.21 -0.10 0.05 -0.04 7.13 7.25 1ieqA1 TRP 430 HH2 0.16 -0.06 0.04 -0.04 7.19 7.30 1ieqA1 THR 431 H 0.18 0.11 -0.16 -0.55 8.28 7.85 1ieqA1 THR 431 HA 0.22 0.21 0.68 -0.75 4.39 4.75 1ieqA1 THR 431 HB 0.11 -0.13 0.02 -0.04 4.32 4.28 1ieqA1 THR 431 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 1ieqA1 ILE 432 H 0.16 0.84 0.07 -0.55 8.25 8.77 1ieqA1 ILE 432 HA 0.17 0.16 0.35 -0.75 4.18 4.10 1ieqA1 ILE 432 HB 0.11 0.09 0.13 -0.04 1.89 2.17 1ieqA1 ILE 432 HG12 0.08 -0.05 -0.50 -0.04 1.49 0.98 1ieqA1 ILE 432 HG13 0.11 0.07 -0.25 -0.04 1.21 1.10 1ieqA1 ILE 432 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.93 1ieqA1 ILE 432 HD13 0.13 0.00 -0.19 -0.04 0.88 0.78 1ieqA1 GLU 433 H 0.11 0.72 -0.00 -0.55 8.60 8.89 1ieqA1 GLU 433 HA 0.14 0.18 0.72 -0.75 4.29 4.58 1ieqA1 GLU 433 HB2 0.05 0.11 -0.18 -0.04 2.09 2.03 1ieqA1 GLU 433 HB3 0.08 -0.14 0.01 -0.04 1.99 1.89 1ieqA1 GLU 433 HG2 0.08 0.01 -0.14 -0.04 2.34 2.25 1ieqA1 GLU 433 HG3 0.06 0.03 -0.07 -0.04 2.34 2.32 1ieqA1 TRP 434 H 0.21 0.22 -0.05 -0.55 7.97 7.81 1ieqA1 TRP 434 HA -0.30 0.05 0.38 -0.75 4.62 4.00 1ieqA1 TRP 434 HB2 -0.20 0.14 -0.02 -0.04 3.23 3.11 1ieqA1 TRP 434 HB3 -0.21 -0.01 0.11 -0.04 3.23 3.08 1ieqA1 TRP 434 HD1 -1.73 -0.00 0.08 -0.04 7.22 5.53 1ieqA1 TRP 434 HE1 -0.64 -0.01 -0.02 -0.04 10.20 9.49 1ieqA1 TRP 434 HE3 -0.18 0.03 -0.01 -0.04 7.59 7.39 1ieqA1 TRP 434 HZ2 -0.17 -0.05 -0.05 -0.04 7.44 7.12 1ieqA1 TRP 434 HZ3 -0.12 0.04 -0.01 -0.04 7.13 7.00 1ieqA1 TRP 434 HH2 -0.13 -0.01 -0.01 -0.04 7.19 7.00 1ieqA1 GLN 435 H -0.06 0.14 -0.06 -0.55 8.47 7.95 1ieqA1 GLN 435 HA -0.70 0.00 0.38 -0.75 4.36 3.29 1ieqA1 GLN 435 HB2 -0.14 0.07 0.02 -0.04 2.15 2.05 1ieqA1 GLN 435 HB3 -0.23 0.10 0.06 -0.04 2.02 1.91 1ieqA1 GLN 435 HG2 -0.50 -0.08 -0.00 -0.04 2.40 1.78 1ieqA1 GLN 435 HG3 -0.24 0.06 0.03 -0.04 2.39 2.20 1ieqA1 GLN 435 HE21 -1.40 0.22 -0.01 -0.04 6.97 5.73 1ieqA1 GLN 435 HE22 -3.48 -0.03 -0.08 -0.04 7.69 4.06 1ieqA1 GLY 436 H -0.09 0.06 -1.14 -0.55 8.43 6.72 1ieqA1 GLY 436 HA2 0.02 0.16 0.23 -0.51 4.01 3.91 1ieqA1 GLY 436 HA3 -0.05 0.17 0.25 -0.51 4.01 3.87 1ieqA1 ASP 437 H 0.03 0.36 0.13 -0.55 8.40 8.37 1ieqA1 ASP 437 HA 0.03 0.14 0.54 -0.75 4.63 4.58 1ieqA1 ASP 437 HB2 0.04 -0.03 -0.44 -0.04 2.71 2.24 1ieqA1 ASP 437 HB3 0.03 -0.00 -0.16 -0.04 2.70 2.53 1ieqA1 THR 438 H 0.02 0.19 0.13 -0.55 8.28 8.08 1ieqA1 THR 438 HA -0.02 0.09 0.89 -0.75 4.39 4.59 1ieqA1 THR 438 HB 0.14 0.07 -0.00 -0.04 4.32 4.49 1ieqA1 THR 438 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.15 1ieqA1 GLY 439 H -0.27 0.02 0.17 -0.55 8.43 7.80 1ieqA1 GLY 439 HA2 -0.15 0.07 0.38 -0.51 4.01 3.81 1ieqA1 GLY 439 HA3 -0.08 0.25 0.66 -0.51 4.01 4.34 1ieqA1 ARG 440 H -0.04 0.23 0.11 -0.55 8.46 8.20 1ieqA1 ARG 440 HA -0.03 0.03 0.59 -0.75 4.34 4.18 1ieqA1 ARG 440 HB2 -0.03 -0.04 0.12 -0.04 1.90 1.91 1ieqA1 ARG 440 HB3 -0.01 0.04 0.22 -0.04 1.80 2.01 1ieqA1 ARG 440 HG2 0.03 0.03 0.06 -0.04 1.67 1.75 1ieqA1 ARG 440 HG3 -0.00 0.10 0.04 -0.04 1.67 1.77 1ieqA1 ARG 440 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.18 1ieqA1 ARG 440 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1ieqA1 THR 441 H 0.01 0.33 -0.11 -0.55 8.28 7.96 1ieqA1 THR 441 HA 0.08 0.13 0.43 -0.75 4.39 4.28 1ieqA1 THR 441 HB 0.08 -0.00 -0.03 -0.04 4.32 4.33 1ieqA1 THR 441 HG23 0.03 -0.01 -0.32 -0.04 1.22 0.88 1ieqA1 THR 442 H 0.02 0.12 -0.24 -0.55 8.28 7.63 1ieqA1 THR 442 HA -0.04 0.11 0.42 -0.75 4.39 4.13 1ieqA1 THR 442 HB -0.02 0.13 -0.29 -0.04 4.32 4.11 1ieqA1 THR 442 HG23 -0.09 0.04 -0.30 -0.04 1.22 0.83 1ieqA1 VAL 443 H -0.41 0.07 0.12 -0.55 8.24 7.48 1ieqA1 VAL 443 HA -0.10 0.11 0.71 -0.75 4.13 4.09 1ieqA1 VAL 443 HB -0.23 0.02 0.13 -0.04 2.12 2.00 1ieqA1 VAL 443 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.73 1ieqA1 VAL 443 HG23 -0.25 -0.00 0.00 -0.04 0.95 0.66 1ieqA1 GLY 444 H -0.07 0.27 0.23 -0.55 8.43 8.31 1ieqA1 GLY 444 HA2 -0.09 0.08 0.37 -0.51 4.01 3.86 1ieqA1 GLY 444 HA3 -0.08 0.08 0.36 -0.51 4.01 3.85 1ieqA1 THR 445 H -0.05 0.77 0.34 -0.55 8.28 8.78 1ieqA1 THR 445 HA -0.04 0.12 0.93 -0.75 4.39 4.64 1ieqA1 THR 445 HB -0.03 -0.19 0.16 -0.04 4.32 4.22 1ieqA1 THR 445 HG23 -0.02 0.06 -0.13 -0.04 1.22 1.09 1ieqA1 THR 446 H -0.05 0.09 0.07 -0.55 8.28 7.85 1ieqA1 THR 446 HA -0.03 0.22 0.44 -0.75 4.39 4.27 1ieqA1 THR 446 HB -0.06 0.00 0.07 -0.04 4.32 4.29 1ieqA1 THR 446 HG23 -0.07 0.04 -0.17 -0.04 1.22 0.97 1ieqA1 ILE 447 H -0.00 0.25 0.11 -0.55 8.25 8.06 1ieqA1 ILE 447 HA 0.03 0.10 0.40 -0.75 4.18 3.95 1ieqA1 ILE 447 HB 0.04 0.11 0.24 -0.04 1.89 2.24 1ieqA1 ILE 447 HG12 0.04 0.03 0.00 -0.04 1.49 1.52 1ieqA1 ILE 447 HG13 0.04 -0.05 0.03 -0.04 1.21 1.19 1ieqA1 ILE 447 HG23 0.05 0.00 -0.15 -0.04 0.93 0.79 1ieqA1 ILE 447 HD13 0.06 0.03 -0.08 -0.04 0.88 0.86 1ieqA1 LEU 448 H -0.05 0.61 0.10 -0.55 8.37 8.47 1ieqA1 LEU 448 HA 0.01 0.11 0.31 -0.75 4.35 4.02 1ieqA1 LEU 448 HB2 -0.24 0.01 -0.11 -0.04 1.64 1.27 1ieqA1 LEU 448 HB3 -0.22 -0.13 0.03 -0.04 1.64 1.28 1ieqA1 LEU 448 HG -0.14 0.02 -0.31 -0.04 1.64 1.17 1ieqA1 LEU 448 HD13 0.02 0.02 -0.09 -0.04 0.93 0.83 1ieqA1 LEU 448 HD23 -0.75 -0.00 -0.08 -0.04 0.89 0.01 1ieqA1 GLU 449 H -0.07 -0.01 -0.25 -0.55 8.60 7.72 1ieqA1 GLU 449 HA -0.03 0.10 0.33 -0.75 4.29 3.93 1ieqA1 GLU 449 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.04 1ieqA1 GLU 449 HB3 -0.03 0.10 -0.02 -0.04 1.99 2.00 1ieqA1 GLU 449 HG2 -0.05 0.10 0.03 -0.04 2.34 2.37 1ieqA1 GLU 449 HG3 -0.08 -0.10 0.05 -0.04 2.34 2.17 1ieqA1 ALA 450 H 0.00 0.45 -0.40 -0.55 8.40 7.90 1ieqA1 ALA 450 HA 0.02 0.01 0.28 -0.75 4.34 3.90 1ieqA1 ALA 450 HB3 0.05 0.01 -0.15 -0.04 1.41 1.27 1ieqA1 VAL 451 H 0.07 0.48 -0.24 -0.55 8.24 8.00 1ieqA1 VAL 451 HA 0.25 0.03 0.38 -0.75 4.13 4.04 1ieqA1 VAL 451 HB 0.11 0.10 0.13 -0.04 2.12 2.42 1ieqA1 VAL 451 HG13 0.25 0.00 -0.18 -0.04 0.97 1.00 1ieqA1 VAL 451 HG23 0.19 0.06 -0.04 -0.04 0.95 1.12 1ieqA1 LYS 452 H 0.03 0.49 -0.10 -0.55 8.42 8.29 1ieqA1 LYS 452 HA 0.01 0.07 0.36 -0.75 4.32 4.01 1ieqA1 LYS 452 HB2 -0.00 0.06 0.11 -0.04 1.87 1.99 1ieqA1 LYS 452 HB3 0.00 -0.01 0.02 -0.04 1.79 1.75 1ieqA1 LYS 452 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 1ieqA1 LYS 452 HG3 0.01 0.08 -0.02 -0.04 1.46 1.50 1ieqA1 LYS 452 HD2 -0.02 -0.09 -0.07 -0.04 1.69 1.47 1ieqA1 LYS 452 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1ieqA1 LYS 452 HE2 0.03 0.10 -0.01 -0.04 2.99 3.07 1ieqA1 LYS 452 HE3 0.00 -0.07 -0.10 -0.04 2.99 2.78 1ieqA1 ALA 453 H 0.00 0.33 -0.43 -0.55 8.40 7.75 1ieqA1 ALA 453 HA -0.02 0.09 0.57 -0.75 4.34 4.23 1ieqA1 ALA 453 HB3 -0.01 -0.04 0.05 -0.04 1.41 1.37 1ieqA1 ALA 454 H -0.07 0.31 -0.44 -0.55 8.40 7.66 1ieqA1 ALA 454 HA -0.09 0.13 0.94 -0.75 4.34 4.56 1ieqA1 ALA 454 HB3 -0.19 -0.03 0.00 -0.04 1.41 1.15 1ieqA1 VAL 455 H -0.19 0.33 0.10 -0.55 8.24 7.94 1ieqA1 VAL 455 HA -0.29 -0.02 0.50 -0.75 4.13 3.56 1ieqA1 VAL 455 HB -0.06 0.07 0.16 -0.04 2.12 2.25 1ieqA1 VAL 455 HG13 -0.14 -0.00 0.02 -0.04 0.97 0.80 1ieqA1 VAL 455 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.84 1ieqA1 ASP 456 H -0.07 0.52 0.17 -0.55 8.40 8.48 1ieqA1 ASP 456 HA -0.04 0.11 0.44 -0.75 4.63 4.39 1ieqA1 ASP 456 HB2 -0.02 -0.01 -0.05 -0.04 2.71 2.58 1ieqA1 ASP 456 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 1ieqA1 PRO 457 HA -0.01 0.15 0.36 -0.51 4.44 4.43 1ieqA1 PRO 457 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.21 1ieqA1 PRO 457 HB3 -0.01 0.01 0.08 -0.04 2.02 2.07 1ieqA1 PRO 457 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1ieqA1 PRO 457 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 1ieqA1 PRO 457 HD2 -0.01 0.01 0.17 -0.04 3.68 3.81 1ieqA1 PRO 457 HD3 -0.02 0.19 0.24 -0.04 3.65 4.01 1ieqA1 SER 458 H -0.01 0.01 -0.37 -0.55 8.46 7.55 1ieqA1 SER 458 HA -0.00 0.09 0.46 -0.75 4.49 4.28 1ieqA1 SER 458 HB2 -0.00 0.01 0.07 -0.04 3.95 3.98 1ieqA1 SER 458 HB3 -0.00 -0.06 0.03 -0.04 3.93 3.86 1ieqA1 THR 459 H -0.00 0.56 -0.36 -0.55 8.28 7.93 1ieqA1 THR 459 HA 0.01 0.30 0.64 -0.75 4.39 4.58 1ieqA1 THR 459 HB -0.00 0.12 0.13 -0.04 4.32 4.52 1ieqA1 THR 459 HG23 0.03 -0.00 -0.26 -0.04 1.22 0.94 1ieqA1 VAL 460 H 0.01 0.46 0.25 -0.55 8.24 8.42 1ieqA1 VAL 460 HA 0.03 0.05 0.58 -0.75 4.13 4.04 1ieqA1 VAL 460 HB 0.02 0.05 0.34 -0.04 2.12 2.49 1ieqA1 VAL 460 HG13 0.05 -0.04 -0.11 -0.04 0.97 0.83 1ieqA1 VAL 460 HG23 0.01 0.03 0.12 -0.04 0.95 1.06 1ieqA1 VAL 461 H 0.05 0.18 0.18 -0.55 8.24 8.10 1ieqA1 VAL 461 HA 0.09 0.21 1.02 -0.75 4.13 4.69 1ieqA1 VAL 461 HB 0.06 -0.05 0.11 -0.04 2.12 2.20 1ieqA1 VAL 461 HG13 0.09 -0.03 -0.23 -0.04 0.97 0.76 1ieqA1 VAL 461 HG23 0.05 0.07 -0.23 -0.04 0.95 0.80 1ieqA1 VAL 462 H 0.15 0.71 0.31 -0.55 8.24 8.87 1ieqA1 VAL 462 HA 0.17 0.13 0.98 -0.75 4.13 4.66 1ieqA1 VAL 462 HB 0.38 0.04 0.10 -0.04 2.12 2.60 1ieqA1 VAL 462 HG13 0.34 -0.02 -0.15 -0.04 0.97 1.09 1ieqA1 VAL 462 HG23 0.22 0.02 -0.12 -0.04 0.95 1.03 1ieqA1 PHE 463 H 0.23 0.18 0.21 -0.55 8.34 8.40 1ieqA1 PHE 463 HA 0.01 0.40 1.13 -0.75 4.62 5.41 1ieqA1 PHE 463 HB2 0.02 0.02 -0.03 -0.04 3.15 3.13 1ieqA1 PHE 463 HB3 0.02 -0.01 0.12 -0.04 3.06 3.15 1ieqA1 PHE 463 HD2 -0.00 0.13 -0.06 -0.04 7.28 7.31 1ieqA1 PHE 463 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 1ieqA1 PHE 463 HZ -0.03 0.01 -0.05 -0.04 7.32 7.21 1ieqA1 ALA 464 H -0.59 0.56 0.20 -0.55 8.40 8.02 1ieqA1 ALA 464 HA -0.61 0.05 0.62 -0.75 4.34 3.64 1ieqA1 ALA 464 HB3 -0.43 0.03 -0.08 -0.04 1.41 0.88 1ieqA1 GLU 465 H -0.67 0.18 0.08 -0.55 8.60 7.63 1ieqA1 GLU 465 HA -0.24 0.04 0.41 -0.75 4.29 3.75 1ieqA1 GLU 465 HB2 -0.12 0.03 0.11 -0.04 2.09 2.06 1ieqA1 GLU 465 HB3 -0.12 0.00 0.05 -0.04 1.99 1.88 1ieqA1 GLU 465 HG2 0.02 -0.05 -0.22 -0.04 2.34 2.05 1ieqA1 GLU 465 HG3 0.12 0.16 -0.10 -0.04 2.34 2.48 1ieqA1 ASN 466 H -0.22 0.07 -0.23 -0.55 8.53 7.60 1ieqA1 ASN 466 HA -0.09 0.19 0.71 -0.75 4.76 4.82 1ieqA1 ASN 466 HB2 -0.07 -0.03 0.01 -0.04 2.88 2.75 1ieqA1 ASN 466 HB3 -0.05 0.00 0.09 -0.04 2.79 2.79 1ieqA1 ASN 466 HD21 0.04 0.03 -0.07 -0.04 7.03 6.98 1ieqA1 ASN 466 HD22 -0.01 -0.07 -0.24 -0.04 7.74 7.38 1ieqA1 PRO 467 HA -0.30 0.00 0.44 -0.51 4.44 4.07 1ieqA1 PRO 467 HB2 0.03 0.11 -0.16 -0.04 2.28 2.21 1ieqA1 PRO 467 HB3 -0.73 0.03 -0.04 -0.04 2.02 1.24 1ieqA1 PRO 467 HG2 -0.12 0.09 -0.09 -0.04 2.03 1.88 1ieqA1 PRO 467 HG3 -0.43 -0.05 -0.09 -0.04 2.03 1.42 1ieqA1 PRO 467 HD2 -0.09 0.10 0.01 -0.04 3.68 3.65 1ieqA1 PRO 467 HD3 -0.19 0.21 -0.40 -0.04 3.65 3.23 1ieqA1 ASP 468 H -0.02 0.06 0.15 -0.55 8.40 8.04 1ieqA1 ASP 468 HA 0.01 0.17 0.57 -0.75 4.63 4.63 1ieqA1 ASP 468 HB2 0.03 -0.05 0.14 -0.04 2.71 2.80 1ieqA1 ASP 468 HB3 0.01 0.09 0.11 -0.04 2.70 2.87 1ieqA1 ALA 469 H 0.04 0.15 0.12 -0.55 8.40 8.17 1ieqA1 ALA 469 HA 0.07 0.26 0.29 -0.75 4.34 4.20 1ieqA1 ALA 469 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 1ieqA1 GLU 470 H 0.07 0.02 -0.24 -0.55 8.60 7.90 1ieqA1 GLU 470 HA 0.05 0.12 0.34 -0.75 4.29 4.04 1ieqA1 GLU 470 HB2 0.05 -0.03 0.07 -0.04 2.09 2.13 1ieqA1 GLU 470 HB3 0.08 -0.01 -0.02 -0.04 1.99 1.99 1ieqA1 GLU 470 HG2 0.03 0.04 -0.09 -0.04 2.34 2.28 1ieqA1 GLU 470 HG3 0.02 0.03 0.00 -0.04 2.34 2.36 1ieqA1 PHE 471 H 0.22 0.04 -0.24 -0.55 8.34 7.81 1ieqA1 PHE 471 HA 0.03 0.06 0.26 -0.75 4.62 4.22 1ieqA1 PHE 471 HB2 0.02 -0.08 0.07 -0.04 3.15 3.12 1ieqA1 PHE 471 HB3 0.03 0.09 0.02 -0.04 3.06 3.16 1ieqA1 PHE 471 HD2 0.07 0.02 -0.24 -0.04 7.28 7.08 1ieqA1 PHE 471 HE2 0.09 0.02 -0.11 -0.04 7.38 7.33 1ieqA1 PHE 471 HZ 0.12 0.04 -0.11 -0.04 7.32 7.33 1ieqA1 VAL 472 H 0.24 0.27 -0.53 -0.55 8.24 7.67 1ieqA1 VAL 472 HA 0.36 0.06 0.47 -0.75 4.13 4.26 1ieqA1 VAL 472 HB 0.14 0.14 0.07 -0.04 2.12 2.43 1ieqA1 VAL 472 HG13 0.16 0.05 -0.19 -0.04 0.97 0.94 1ieqA1 VAL 472 HG23 0.22 -0.00 -0.21 -0.04 0.95 0.91 1ieqA1 LYS 473 H 0.08 0.51 0.09 -0.55 8.42 8.54 1ieqA1 LYS 473 HA 0.04 0.18 0.42 -0.75 4.32 4.20 1ieqA1 LYS 473 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1ieqA1 LYS 473 HB3 0.01 -0.03 0.05 -0.04 1.79 1.77 1ieqA1 LYS 473 HG2 0.04 0.08 0.11 -0.04 1.46 1.65 1ieqA1 LYS 473 HG3 0.04 0.03 -0.00 -0.04 1.46 1.49 1ieqA1 LYS 473 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.56 1ieqA1 LYS 473 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1ieqA1 LYS 473 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 1ieqA1 LYS 473 HE3 0.02 0.18 -0.06 -0.04 2.99 3.09 1ieqA1 SER 474 H -0.05 0.39 -0.40 -0.55 8.46 7.86 1ieqA1 SER 474 HA -0.09 0.19 0.91 -0.75 4.49 4.75 1ieqA1 SER 474 HB2 -0.10 -0.03 0.11 -0.04 3.95 3.88 1ieqA1 SER 474 HB3 -0.06 -0.05 0.00 -0.04 3.93 3.79 1ieqA1 GLY 475 H -0.19 0.50 -0.32 -0.55 8.43 7.87 1ieqA1 GLY 475 HA2 -0.57 0.02 0.44 -0.51 4.01 3.40 1ieqA1 GLY 475 HA3 -0.85 0.02 0.30 -0.51 4.01 2.98 1ieqA1 GLY 476 H -0.27 0.16 -0.31 -0.55 8.43 7.47 1ieqA1 GLY 476 HA2 -0.17 0.03 0.23 -0.51 4.01 3.60 1ieqA1 GLY 476 HA3 -0.26 0.04 0.38 -0.51 4.01 3.66 1ieqA1 PHE 477 H -0.11 0.09 -0.10 -0.55 8.34 7.67 1ieqA1 PHE 477 HA -0.08 0.30 0.65 -0.75 4.62 4.74 1ieqA1 PHE 477 HB2 -0.03 0.02 -0.07 -0.04 3.15 3.03 1ieqA1 PHE 477 HB3 -0.06 0.01 0.01 -0.04 3.06 2.97 1ieqA1 PHE 477 HD2 -0.05 0.06 -0.33 -0.04 7.28 6.91 1ieqA1 PHE 477 HE2 -0.08 0.02 -0.16 -0.04 7.38 7.12 1ieqA1 PHE 477 HZ -0.01 -0.06 -0.12 -0.04 7.32 7.09 1ieqA1 SER 478 H -0.00 0.54 0.41 -0.55 8.46 8.87 1ieqA1 SER 478 HA 0.06 0.10 0.69 -0.75 4.49 4.59 1ieqA1 SER 478 HB2 -0.17 0.01 0.09 -0.04 3.95 3.84 1ieqA1 SER 478 HB3 0.11 -0.00 0.11 -0.04 3.93 4.11 1ieqA1 TYR 479 H -0.14 0.19 0.22 -0.55 8.29 8.01 1ieqA1 TYR 479 HA 0.05 0.20 0.39 -0.75 4.56 4.44 1ieqA1 TYR 479 HB2 0.02 -0.01 0.09 -0.04 3.06 3.13 1ieqA1 TYR 479 HB3 0.04 0.19 -0.01 -0.04 2.98 3.17 1ieqA1 TYR 479 HD2 0.05 0.02 -0.38 -0.04 7.15 6.79 1ieqA1 TYR 479 HE2 0.13 0.01 -0.16 -0.04 6.85 6.79 1ieqA1 ALA 480 H 0.20 0.50 0.32 -0.55 8.40 8.88 1ieqA1 ALA 480 HA 0.05 0.25 0.96 -0.75 4.34 4.84 1ieqA1 ALA 480 HB3 -0.05 -0.01 -0.16 -0.04 1.41 1.14 1ieqA1 ILE 481 H 0.06 0.73 0.38 -0.55 8.25 8.86 1ieqA1 ILE 481 HA 0.02 0.29 1.03 -0.75 4.18 4.77 1ieqA1 ILE 481 HB 0.09 -0.05 0.21 -0.04 1.89 2.09 1ieqA1 ILE 481 HG12 -0.04 0.05 -0.06 -0.04 1.49 1.41 1ieqA1 ILE 481 HG13 0.18 -0.04 -0.29 -0.04 1.21 1.02 1ieqA1 ILE 481 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1ieqA1 ILE 481 HD13 0.02 0.00 -0.11 -0.04 0.88 0.76 1ieqA1 VAL 482 H 0.01 0.51 0.21 -0.55 8.24 8.42 1ieqA1 VAL 482 HA 0.04 0.31 1.07 -0.75 4.13 4.79 1ieqA1 VAL 482 HB 0.00 -0.04 0.01 -0.04 2.12 2.05 1ieqA1 VAL 482 HG13 0.02 -0.04 -0.32 -0.04 0.97 0.59 1ieqA1 VAL 482 HG23 0.00 0.01 -0.26 -0.04 0.95 0.66 1ieqA1 ALA 483 H 0.08 0.66 0.46 -0.55 8.40 9.05 1ieqA1 ALA 483 HA 0.02 0.40 1.18 -0.75 4.34 5.18 1ieqA1 ALA 483 HB3 0.11 -0.02 -0.16 -0.04 1.41 1.30 1ieqA1 VAL 484 H -0.07 0.65 0.40 -0.55 8.24 8.66 1ieqA1 VAL 484 HA -0.07 0.01 0.85 -0.75 4.13 4.17 1ieqA1 VAL 484 HB -0.04 -0.00 0.20 -0.04 2.12 2.24 1ieqA1 VAL 484 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1ieqA1 VAL 484 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75 1ieqA1 GLY 485 H -0.33 0.24 0.23 -0.55 8.43 8.03 1ieqA1 GLY 485 HA2 -0.15 -0.07 0.35 -0.51 4.01 3.63 1ieqA1 GLY 485 HA3 -0.37 0.42 0.84 -0.51 4.01 4.39 1ieqA1 GLU 486 H 0.01 0.42 0.33 -0.55 8.60 8.81 1ieqA1 GLU 486 HA -0.00 0.02 0.56 -0.75 4.29 4.11 1ieqA1 GLU 486 HB2 0.11 -0.02 0.07 -0.04 2.09 2.22 1ieqA1 GLU 486 HB3 0.24 0.11 0.09 -0.04 1.99 2.39 1ieqA1 GLU 486 HG2 0.06 -0.01 -0.03 -0.04 2.34 2.32 1ieqA1 GLU 486 HG3 0.07 -0.01 0.08 -0.04 2.34 2.44 1ieqA1 HIS 487 H 0.04 0.09 0.16 -0.55 8.41 8.16 1ieqA1 HIS 487 HA -0.51 0.15 0.73 -0.75 4.63 4.24 1ieqA1 HIS 487 HB2 -0.06 -0.02 0.07 -0.04 3.26 3.22 1ieqA1 HIS 487 HB3 -0.17 0.06 0.04 -0.04 3.20 3.08 1ieqA1 HIS 487 HD2 -0.32 0.13 -0.41 -0.04 6.97 6.33 1ieqA1 HIS 487 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.72 1ieqA1 PRO 488 HA -0.27 -0.07 0.35 -0.51 4.44 3.94 1ieqA1 PRO 488 HB2 -0.06 0.10 -0.15 -0.04 2.28 2.13 1ieqA1 PRO 488 HB3 -0.09 0.01 -0.26 -0.04 2.02 1.64 1ieqA1 PRO 488 HG2 0.07 0.16 -0.19 -0.04 2.03 2.03 1ieqA1 PRO 488 HG3 -0.01 0.11 0.01 -0.04 2.03 2.10 1ieqA1 PRO 488 HD2 -0.10 0.03 0.02 -0.04 3.68 3.59 1ieqA1 PRO 488 HD3 -0.41 0.10 0.15 -0.04 3.65 3.44 1ieqA1 TYR 489 H -0.49 0.09 0.19 -0.55 8.29 7.53 1ieqA1 TYR 489 HA -0.24 0.08 0.47 -0.75 4.56 4.13 1ieqA1 TYR 489 HB2 -0.16 -0.09 -0.19 -0.04 3.06 2.58 1ieqA1 TYR 489 HB3 -0.11 0.21 -0.18 -0.04 2.98 2.86 1ieqA1 TYR 489 HD2 -0.05 0.14 -0.23 -0.04 7.15 6.96 1ieqA1 TYR 489 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.84 1ieqA1 THR 490 H -0.34 0.19 0.14 -0.55 8.28 7.72 1ieqA1 THR 490 HA -0.20 0.27 0.94 -0.75 4.39 4.65 1ieqA1 THR 490 HB -1.63 -0.08 -0.08 -0.04 4.32 2.49 1ieqA1 THR 490 HG23 -0.99 0.00 0.01 -0.04 1.22 0.20 1ieqA1 GLU 491 H -0.20 0.19 0.07 -0.55 8.60 8.12 1ieqA1 GLU 491 HA -0.12 0.03 0.24 -0.75 4.29 3.69 1ieqA1 GLU 491 HB2 -0.02 0.10 -0.11 -0.04 2.09 2.01 1ieqA1 GLU 491 HB3 0.13 -0.07 0.20 -0.04 1.99 2.22 1ieqA1 GLU 491 HG2 0.22 0.02 0.06 -0.04 2.34 2.60 1ieqA1 GLU 491 HG3 0.15 -0.01 -0.03 -0.04 2.34 2.42 1ieqA1 THR 492 H 0.02 0.15 0.20 -0.55 8.28 8.10 1ieqA1 THR 492 HA 0.00 -0.03 0.44 -0.75 4.39 4.05 1ieqA1 THR 492 HB 0.02 0.02 0.14 -0.04 4.32 4.46 1ieqA1 THR 492 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 1ieqA1 LYS 493 H -0.17 0.20 -0.08 -0.55 8.42 7.82 1ieqA1 LYS 493 HA -0.10 0.05 0.40 -0.75 4.32 3.92 1ieqA1 LYS 493 HB2 -0.29 0.10 0.18 -0.04 1.87 1.82 1ieqA1 LYS 493 HB3 -0.14 0.06 0.05 -0.04 1.79 1.72 1ieqA1 LYS 493 HG2 -0.10 -0.07 0.08 -0.04 1.46 1.32 1ieqA1 LYS 493 HG3 -0.20 -0.03 0.07 -0.04 1.46 1.26 1ieqA1 LYS 493 HD2 -0.07 0.05 0.07 -0.04 1.69 1.70 1ieqA1 LYS 493 HD3 -0.06 0.03 0.09 -0.04 1.68 1.70 1ieqA1 LYS 493 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.93 1ieqA1 LYS 493 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.92 1ieqA1 GLY 494 H -0.15 0.41 -0.64 -0.55 8.43 7.49 1ieqA1 GLY 494 HA2 -0.69 0.09 0.42 -0.51 4.01 3.32 1ieqA1 GLY 494 HA3 -0.28 0.02 0.20 -0.51 4.01 3.43 1ieqA1 ASP 495 H -0.11 0.26 -0.05 -0.55 8.40 7.95 1ieqA1 ASP 495 HA -0.03 0.19 0.56 -0.75 4.63 4.60 1ieqA1 ASP 495 HB2 -0.03 0.13 0.22 -0.04 2.71 3.00 1ieqA1 ASP 495 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 1ieqA1 ASN 496 H -0.05 0.60 0.33 -0.55 8.53 8.86 1ieqA1 ASN 496 HA -0.08 0.06 0.84 -0.75 4.76 4.83 1ieqA1 ASN 496 HB2 -0.19 0.29 -0.17 -0.04 2.88 2.77 1ieqA1 ASN 496 HB3 -0.09 -0.00 0.09 -0.04 2.79 2.74 1ieqA1 ASN 496 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.91 1ieqA1 ASN 496 HD22 -0.16 0.15 -0.02 -0.04 7.74 7.67 1ieqA1 LEU 497 H -0.05 0.14 0.16 -0.55 8.37 8.08 1ieqA1 LEU 497 HA -0.05 0.28 0.91 -0.75 4.35 4.73 1ieqA1 LEU 497 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.63 1ieqA1 LEU 497 HB3 -0.04 0.02 0.07 -0.04 1.64 1.66 1ieqA1 LEU 497 HG -0.03 -0.02 -0.12 -0.04 1.64 1.44 1ieqA1 LEU 497 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 1ieqA1 LEU 497 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 1ieqA1 ASN 498 H -0.04 0.02 0.06 -0.55 8.53 8.02 1ieqA1 ASN 498 HA -0.04 0.22 0.83 -0.75 4.76 5.02 1ieqA1 ASN 498 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 1ieqA1 ASN 498 HB3 -0.02 0.02 0.04 -0.04 2.79 2.78 1ieqA1 ASN 498 HD21 -0.04 0.08 0.04 -0.04 7.03 7.08 1ieqA1 ASN 498 HD22 -0.03 0.00 0.05 -0.04 7.74 7.72 1ieqA1 LEU 499 H -0.03 0.01 -0.16 -0.55 8.37 7.64 1ieqA1 LEU 499 HA 0.01 0.08 0.20 -0.75 4.35 3.89 1ieqA1 LEU 499 HB2 0.04 0.01 -0.28 -0.04 1.64 1.37 1ieqA1 LEU 499 HB3 0.18 0.02 0.19 -0.04 1.64 1.98 1ieqA1 LEU 499 HG -0.04 0.03 -0.25 -0.04 1.64 1.34 1ieqA1 LEU 499 HD13 0.04 0.02 -0.20 -0.04 0.93 0.76 1ieqA1 LEU 499 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 1ieqA1 THR 500 H 0.00 0.08 -0.27 -0.55 8.28 7.55 1ieqA1 THR 500 HA 0.06 0.11 0.96 -0.75 4.39 4.76 1ieqA1 THR 500 HB 0.03 0.00 0.06 -0.04 4.32 4.37 1ieqA1 THR 500 HG23 0.04 0.02 -0.08 -0.04 1.22 1.15 1ieqA1 ILE 501 H 0.03 0.12 0.08 -0.55 8.25 7.92 1ieqA1 ILE 501 HA -0.03 0.10 0.30 -0.75 4.18 3.80 1ieqA1 ILE 501 HB -0.03 0.17 -0.06 -0.04 1.89 1.94 1ieqA1 ILE 501 HG12 0.02 -0.03 0.06 -0.04 1.49 1.50 1ieqA1 ILE 501 HG13 -0.00 -0.01 -0.17 -0.04 1.21 0.99 1ieqA1 ILE 501 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 1ieqA1 ILE 501 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 1ieqA1 PRO 502 HA -0.07 0.03 0.46 -0.51 4.44 4.35 1ieqA1 PRO 502 HB2 -0.20 0.06 -0.03 -0.04 2.28 2.07 1ieqA1 PRO 502 HB3 -0.22 0.03 0.12 -0.04 2.02 1.90 1ieqA1 PRO 502 HG2 -0.78 0.02 0.11 -0.04 2.03 1.33 1ieqA1 PRO 502 HG3 -0.27 0.05 0.10 -0.04 2.03 1.87 1ieqA1 PRO 502 HD2 -0.11 0.39 0.15 -0.04 3.68 4.07 1ieqA1 PRO 502 HD3 -0.11 0.06 0.17 -0.04 3.65 3.74 1ieqA1 GLU 503 H -0.01 0.15 0.18 -0.55 8.60 8.38 1ieqA1 GLU 503 HA 0.03 -0.08 0.66 -0.75 4.29 4.14 1ieqA1 GLU 503 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1ieqA1 GLU 503 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1ieqA1 GLU 503 HG2 0.00 0.14 -0.05 -0.04 2.34 2.39 1ieqA1 GLU 503 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 1ieqA1 PRO 504 HA 0.03 -0.10 0.42 -0.51 4.44 4.28 1ieqA1 PRO 504 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 1ieqA1 PRO 504 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 1ieqA1 PRO 504 HG2 0.03 0.06 0.08 -0.04 2.03 2.17 1ieqA1 PRO 504 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 1ieqA1 PRO 504 HD2 0.09 0.07 0.22 -0.04 3.68 4.02 1ieqA1 PRO 504 HD3 0.07 0.21 0.53 -0.04 3.65 4.41 1ieqA1 GLY 505 H 0.02 -0.13 0.14 -0.55 8.43 7.92 1ieqA1 GLY 505 HA2 0.04 0.16 0.75 -0.51 4.01 4.45 1ieqA1 GLY 505 HA3 0.02 0.26 0.37 -0.51 4.01 4.15 1ieqA1 LEU 506 H 0.01 0.25 0.16 -0.55 8.37 8.24 1ieqA1 LEU 506 HA 0.00 0.16 0.41 -0.75 4.35 4.17 1ieqA1 LEU 506 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 1ieqA1 LEU 506 HB3 0.01 -0.05 0.13 -0.04 1.64 1.69 1ieqA1 LEU 506 HG 0.01 0.02 -0.24 -0.04 1.64 1.38 1ieqA1 LEU 506 HD13 0.00 0.00 -0.13 -0.04 0.93 0.77 1ieqA1 LEU 506 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1ieqA1 SER 507 H 0.01 -0.04 -0.04 -0.55 8.46 7.85 1ieqA1 SER 507 HA 0.01 0.16 0.33 -0.75 4.49 4.23 1ieqA1 SER 507 HB2 0.01 0.10 0.01 -0.04 3.95 4.02 1ieqA1 SER 507 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1ieqA1 THR 508 H 0.01 -0.00 -0.43 -0.55 8.28 7.32 1ieqA1 THR 508 HA -0.00 0.15 0.36 -0.75 4.39 4.14 1ieqA1 THR 508 HB 0.01 0.10 0.00 -0.04 4.32 4.40 1ieqA1 THR 508 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.14 1ieqA1 VAL 509 H 0.01 0.39 -0.19 -0.55 8.24 7.90 1ieqA1 VAL 509 HA 0.00 0.03 0.34 -0.75 4.13 3.74 1ieqA1 VAL 509 HB -0.00 0.06 0.13 -0.04 2.12 2.26 1ieqA1 VAL 509 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1ieqA1 VAL 509 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1ieqA1 GLN 510 H 0.00 0.50 -0.19 -0.55 8.47 8.25 1ieqA1 GLN 510 HA 0.00 0.12 0.38 -0.75 4.36 4.11 1ieqA1 GLN 510 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 1ieqA1 GLN 510 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.98 1ieqA1 GLN 510 HG2 0.00 0.04 -0.04 -0.04 2.40 2.36 1ieqA1 GLN 510 HG3 0.00 0.23 0.02 -0.04 2.39 2.59 1ieqA1 GLN 510 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 1ieqA1 GLN 510 HE22 0.00 0.09 -0.08 -0.04 7.69 7.66 1ieqA1 ALA 511 H 0.01 0.40 -0.33 -0.55 8.40 7.94 1ieqA1 ALA 511 HA 0.02 -0.02 0.44 -0.75 4.34 4.03 1ieqA1 ALA 511 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 1ieqA1 VAL 512 H 0.01 0.70 -0.05 -0.55 8.24 8.36 1ieqA1 VAL 512 HA 0.05 0.00 0.28 -0.75 4.13 3.71 1ieqA1 VAL 512 HB 0.00 -0.01 0.06 -0.04 2.12 2.14 1ieqA1 VAL 512 HG13 -0.01 0.00 -0.30 -0.04 0.97 0.63 1ieqA1 VAL 512 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 1ieqA1 CYS 513 H 0.01 0.59 -0.03 -0.55 8.50 8.53 1ieqA1 CYS 513 HA 0.02 0.20 0.40 -0.75 4.58 4.45 1ieqA1 CYS 513 HB2 0.01 -0.02 0.04 -0.04 2.97 2.96 1ieqA1 CYS 513 HB3 0.00 0.20 0.15 -0.04 2.97 3.28 1ieqA1 GLY 514 H 0.02 0.26 -0.61 -0.55 8.43 7.55 1ieqA1 GLY 514 HA2 0.02 0.03 0.47 -0.51 4.01 4.01 1ieqA1 GLY 514 HA3 0.02 -0.01 0.31 -0.51 4.01 3.81 1ieqA1 GLY 515 H 0.05 0.43 -0.32 -0.55 8.43 8.04 1ieqA1 GLY 515 HA2 0.04 0.06 0.66 -0.51 4.01 4.27 1ieqA1 GLY 515 HA3 0.07 -0.11 0.22 -0.51 4.01 3.68 1ieqA1 VAL 516 H 0.05 0.45 -0.06 -0.55 8.24 8.13 1ieqA1 VAL 516 HA 0.06 0.07 0.44 -0.75 4.13 3.95 1ieqA1 VAL 516 HB 0.13 0.12 -0.28 -0.04 2.12 2.04 1ieqA1 VAL 516 HG13 0.07 -0.01 -0.37 -0.04 0.97 0.62 1ieqA1 VAL 516 HG23 0.12 0.01 -0.26 -0.04 0.95 0.78 1ieqA1 ARG 517 H 0.07 0.16 0.10 -0.55 8.46 8.24 1ieqA1 ARG 517 HA 0.03 0.04 0.51 -0.75 4.34 4.16 1ieqA1 ARG 517 HB2 0.03 -0.01 0.07 -0.04 1.90 1.96 1ieqA1 ARG 517 HB3 0.04 0.00 0.17 -0.04 1.80 1.97 1ieqA1 ARG 517 HG2 0.09 0.02 0.19 -0.04 1.67 1.93 1ieqA1 ARG 517 HG3 0.14 -0.09 0.21 -0.04 1.67 1.89 1ieqA1 ARG 517 HD2 0.05 -0.02 0.04 -0.04 3.22 3.25 1ieqA1 ARG 517 HD3 0.05 -0.05 0.08 -0.04 3.22 3.26 1ieqA1 CYS 518 H 0.01 0.10 0.35 -0.55 8.50 8.42 1ieqA1 CYS 518 HA 0.05 0.25 1.09 -0.75 4.58 5.21 1ieqA1 CYS 518 HB2 0.01 -0.08 -0.09 -0.04 2.97 2.77 1ieqA1 CYS 518 HB3 0.02 0.16 -0.17 -0.04 2.97 2.93 1ieqA1 ALA 519 H 0.00 0.73 0.37 -0.55 8.40 8.96 1ieqA1 ALA 519 HA -0.06 0.18 0.95 -0.75 4.34 4.65 1ieqA1 ALA 519 HB3 -0.08 0.01 0.05 -0.04 1.41 1.34 1ieqA1 THR 520 H -0.06 0.70 0.33 -0.55 8.28 8.69 1ieqA1 THR 520 HA -0.03 0.19 0.94 -0.75 4.39 4.74 1ieqA1 THR 520 HB -0.07 0.04 0.20 -0.04 4.32 4.45 1ieqA1 THR 520 HG23 -0.05 -0.03 -0.21 -0.04 1.22 0.89 1ieqA1 VAL 521 H -0.02 0.77 0.45 -0.55 8.24 8.88 1ieqA1 VAL 521 HA -0.06 0.15 0.95 -0.75 4.13 4.42 1ieqA1 VAL 521 HB 0.01 -0.09 0.14 -0.04 2.12 2.13 1ieqA1 VAL 521 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 1ieqA1 VAL 521 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 1ieqA1 LEU 522 H -0.11 0.89 0.38 -0.55 8.37 8.98 1ieqA1 LEU 522 HA -0.09 0.21 0.97 -0.75 4.35 4.69 1ieqA1 LEU 522 HB2 -0.08 -0.04 0.00 -0.04 1.64 1.48 1ieqA1 LEU 522 HB3 -0.13 0.02 0.26 -0.04 1.64 1.76 1ieqA1 LEU 522 HG -0.01 -0.03 -0.27 -0.04 1.64 1.29 1ieqA1 LEU 522 HD13 -0.03 0.03 -0.05 -0.04 0.93 0.83 1ieqA1 LEU 522 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.90 1ieqA1 ILE 523 H -0.14 0.69 0.40 -0.55 8.25 8.64 1ieqA1 ILE 523 HA 0.01 0.25 0.84 -0.75 4.18 4.52 1ieqA1 ILE 523 HB -0.01 -0.11 0.02 -0.04 1.89 1.75 1ieqA1 ILE 523 HG12 0.02 -0.05 -0.18 -0.04 1.49 1.25 1ieqA1 ILE 523 HG13 0.20 -0.06 -0.13 -0.04 1.21 1.18 1ieqA1 ILE 523 HG23 0.17 0.04 -0.14 -0.04 0.93 0.96 1ieqA1 ILE 523 HD13 0.07 0.02 -0.16 -0.04 0.88 0.76 1ieqA1 SER 524 H 0.07 0.48 0.27 -0.55 8.46 8.74 1ieqA1 SER 524 HA 0.06 0.05 0.53 -0.75 4.49 4.38 1ieqA1 SER 524 HB2 0.09 -0.01 0.09 -0.04 3.95 4.08 1ieqA1 SER 524 HB3 0.04 0.00 -0.21 -0.04 3.93 3.72 1ieqA1 GLY 525 H 0.14 0.17 0.06 -0.55 8.43 8.25 1ieqA1 GLY 525 HA2 0.17 0.18 0.71 -0.51 4.01 4.55 1ieqA1 GLY 525 HA3 0.06 -0.01 0.30 -0.51 4.01 3.86 1ieqA1 ARG 526 H 0.22 0.20 -0.26 -0.55 8.46 8.07 1ieqA1 ARG 526 HA 0.20 0.11 0.36 -0.75 4.34 4.26 1ieqA1 ARG 526 HB2 0.08 0.02 0.06 -0.04 1.90 2.02 1ieqA1 ARG 526 HB3 0.14 0.10 -0.24 -0.04 1.80 1.76 1ieqA1 ARG 526 HG2 0.18 -0.29 -0.26 -0.04 1.67 1.26 1ieqA1 ARG 526 HG3 0.07 0.19 -0.38 -0.04 1.67 1.51 1ieqA1 ARG 526 HD2 0.08 0.15 -0.09 -0.04 3.22 3.31 1ieqA1 ARG 526 HD3 0.14 -0.00 -0.12 -0.04 3.22 3.19 1ieqA1 PRO 527 HA -1.76 0.05 0.43 -0.51 4.44 2.64 1ieqA1 PRO 527 HB2 -0.92 -0.04 0.06 -0.04 2.28 1.33 1ieqA1 PRO 527 HB3 -2.65 0.01 0.09 -0.04 2.02 -0.58 1ieqA1 PRO 527 HG2 -0.27 0.18 0.01 -0.04 2.03 1.91 1ieqA1 PRO 527 HG3 -0.47 0.06 -0.06 -0.04 2.03 1.52 1ieqA1 PRO 527 HD2 -0.06 0.06 0.17 -0.04 3.68 3.81 1ieqA1 PRO 527 HD3 0.04 0.14 0.10 -0.04 3.65 3.89 1ieqA1 VAL 528 H -0.27 0.20 0.16 -0.55 8.24 7.77 1ieqA1 VAL 528 HA 0.15 0.20 0.76 -0.75 4.13 4.50 1ieqA1 VAL 528 HB 0.10 0.02 0.08 -0.04 2.12 2.28 1ieqA1 VAL 528 HG13 0.05 0.02 -0.30 -0.04 0.97 0.70 1ieqA1 VAL 528 HG23 0.14 -0.01 -0.13 -0.04 0.95 0.91 1ieqA1 VAL 529 H 0.21 0.55 0.25 -0.55 8.24 8.70 1ieqA1 VAL 529 HA 0.28 0.04 0.40 -0.75 4.13 4.10 1ieqA1 VAL 529 HB 0.12 -0.07 0.20 -0.04 2.12 2.32 1ieqA1 VAL 529 HG13 0.11 -0.00 0.01 -0.04 0.97 1.05 1ieqA1 VAL 529 HG23 0.19 0.05 0.03 -0.04 0.95 1.18 1ieqA1 VAL 530 H 0.21 0.14 0.28 -0.55 8.24 8.32 1ieqA1 VAL 530 HA 0.09 0.13 0.96 -0.75 4.13 4.55 1ieqA1 VAL 530 HB 0.35 0.13 -0.10 -0.04 2.12 2.47 1ieqA1 VAL 530 HG13 -0.22 0.02 -0.08 -0.04 0.97 0.66 1ieqA1 VAL 530 HG23 -0.14 -0.02 0.03 -0.04 0.95 0.79 1ieqA1 GLN 531 H 0.05 0.10 0.13 -0.55 8.47 8.21 1ieqA1 GLN 531 HA -0.05 0.14 0.45 -0.75 4.36 4.15 1ieqA1 GLN 531 HB2 0.01 -0.01 0.16 -0.04 2.15 2.27 1ieqA1 GLN 531 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 1ieqA1 GLN 531 HG2 -0.04 0.04 0.07 -0.04 2.40 2.43 1ieqA1 GLN 531 HG3 -0.07 0.03 0.07 -0.04 2.39 2.38 1ieqA1 GLN 531 HE21 0.06 0.30 0.28 -0.04 6.97 7.58 1ieqA1 GLN 531 HE22 -0.02 -0.02 0.09 -0.04 7.69 7.70 1ieqA1 PRO 532 HA -0.00 0.13 0.42 -0.51 4.44 4.47 1ieqA1 PRO 532 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.22 1ieqA1 PRO 532 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1ieqA1 PRO 532 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 1ieqA1 PRO 532 HG3 0.01 0.09 0.01 -0.04 2.03 2.10 1ieqA1 PRO 532 HD2 0.04 0.07 -0.12 -0.04 3.68 3.62 1ieqA1 PRO 532 HD3 0.03 0.10 0.10 -0.04 3.65 3.84 1ieqA1 LEU 533 H 0.00 0.11 -0.30 -0.55 8.37 7.63 1ieqA1 LEU 533 HA -0.02 0.00 0.31 -0.75 4.35 3.90 1ieqA1 LEU 533 HB2 -0.02 0.10 0.07 -0.04 1.64 1.75 1ieqA1 LEU 533 HB3 -0.04 0.04 -0.10 -0.04 1.64 1.50 1ieqA1 LEU 533 HG 0.00 -0.08 -0.01 -0.04 1.64 1.51 1ieqA1 LEU 533 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 1ieqA1 LEU 533 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1ieqA1 LEU 534 H -0.04 0.49 -0.19 -0.55 8.37 8.08 1ieqA1 LEU 534 HA -0.07 0.00 0.32 -0.75 4.35 3.85 1ieqA1 LEU 534 HB2 -0.06 0.07 0.21 -0.04 1.64 1.83 1ieqA1 LEU 534 HB3 -0.05 0.05 -0.05 -0.04 1.64 1.54 1ieqA1 LEU 534 HG -0.03 0.05 -0.05 -0.04 1.64 1.58 1ieqA1 LEU 534 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.65 1ieqA1 LEU 534 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 1ieqA1 ALA 535 H -0.03 0.44 -0.20 -0.55 8.40 8.07 1ieqA1 ALA 535 HA -0.03 0.03 0.34 -0.75 4.34 3.93 1ieqA1 ALA 535 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1ieqA1 ALA 536 H -0.02 0.27 -0.29 -0.55 8.40 7.82 1ieqA1 ALA 536 HA -0.01 0.10 0.57 -0.75 4.34 4.25 1ieqA1 ALA 536 HB3 -0.01 -0.04 -0.04 -0.04 1.41 1.29 1ieqA1 SER 537 H -0.03 0.37 -0.21 -0.55 8.46 8.04 1ieqA1 SER 537 HA -0.02 0.09 0.79 -0.75 4.49 4.59 1ieqA1 SER 537 HB2 -0.06 0.02 -0.11 -0.04 3.95 3.76 1ieqA1 SER 537 HB3 -0.05 0.02 0.01 -0.04 3.93 3.87 1ieqA1 ASP 538 H -0.03 0.23 0.32 -0.55 8.40 8.38 1ieqA1 ASP 538 HA -0.03 0.08 0.60 -0.75 4.63 4.53 1ieqA1 ASP 538 HB2 -0.03 0.17 0.24 -0.04 2.71 3.05 1ieqA1 ASP 538 HB3 -0.02 -0.07 0.11 -0.04 2.70 2.68 1ieqA1 ALA 539 H -0.06 0.36 0.29 -0.55 8.40 8.44 1ieqA1 ALA 539 HA -0.11 0.22 0.48 -0.75 4.34 4.18 1ieqA1 ALA 539 HB3 -0.12 -0.01 0.07 -0.04 1.41 1.30 1ieqA1 LEU 540 H -0.17 0.52 0.32 -0.55 8.37 8.49 1ieqA1 LEU 540 HA -0.13 0.25 1.00 -0.75 4.35 4.71 1ieqA1 LEU 540 HB2 -0.12 0.04 -0.21 -0.04 1.64 1.31 1ieqA1 LEU 540 HB3 -0.18 -0.04 0.01 -0.04 1.64 1.39 1ieqA1 LEU 540 HG -0.14 0.05 -0.05 -0.04 1.64 1.46 1ieqA1 LEU 540 HD13 -0.12 -0.01 -0.20 -0.04 0.93 0.57 1ieqA1 LEU 540 HD23 -0.30 -0.01 -0.35 -0.04 0.89 0.18 1ieqA1 VAL 541 H -0.14 0.79 0.41 -0.55 8.24 8.75 1ieqA1 VAL 541 HA -0.24 0.22 1.13 -0.75 4.13 4.49 1ieqA1 VAL 541 HB -0.05 -0.07 0.06 -0.04 2.12 2.02 1ieqA1 VAL 541 HG13 0.06 0.01 -0.35 -0.04 0.97 0.66 1ieqA1 VAL 541 HG23 -0.18 0.01 -0.21 -0.04 0.95 0.53 1ieqA1 ALA 542 H -0.26 0.87 0.32 -0.55 8.40 8.78 1ieqA1 ALA 542 HA -0.35 0.08 0.90 -0.75 4.34 4.21 1ieqA1 ALA 542 HB3 -0.67 0.00 0.14 -0.04 1.41 0.84 1ieqA1 ALA 543 H -0.23 0.57 0.26 -0.55 8.40 8.45 1ieqA1 ALA 543 HA -0.06 0.17 0.67 -0.75 4.34 4.36 1ieqA1 ALA 543 HB3 0.00 -0.01 -0.06 -0.04 1.41 1.30 1ieqA1 TRP 544 H -0.45 0.02 -0.02 -0.55 7.97 6.97 1ieqA1 TRP 544 HA 0.06 0.22 0.42 -0.75 4.62 4.57 1ieqA1 TRP 544 HB2 0.08 0.14 0.06 -0.04 3.23 3.46 1ieqA1 TRP 544 HB3 0.07 -0.08 0.10 -0.04 3.23 3.28 1ieqA1 TRP 544 HD1 0.09 0.08 -0.34 -0.04 7.22 7.01 1ieqA1 TRP 544 HE1 0.11 0.33 0.01 -0.04 10.20 10.60 1ieqA1 TRP 544 HE3 0.05 0.00 -0.27 -0.04 7.59 7.33 1ieqA1 TRP 544 HZ2 0.18 0.05 -0.06 -0.04 7.44 7.56 1ieqA1 TRP 544 HZ3 -0.09 -0.13 -0.30 -0.04 7.13 6.56 1ieqA1 TRP 544 HH2 0.21 -0.08 -0.09 -0.04 7.19 7.18 1ieqA1 LEU 545 H 0.36 0.07 0.10 -0.55 8.37 8.35 1ieqA1 LEU 545 HA 0.12 0.21 0.75 -0.75 4.35 4.68 1ieqA1 LEU 545 HB2 0.18 -0.16 0.19 -0.04 1.64 1.80 1ieqA1 LEU 545 HB3 0.12 0.19 -0.12 -0.04 1.64 1.79 1ieqA1 LEU 545 HG 0.04 0.03 -0.60 -0.04 1.64 1.08 1ieqA1 LEU 545 HD13 -0.57 -0.03 -0.05 -0.04 0.93 0.24 1ieqA1 LEU 545 HD23 -0.05 0.02 -0.32 -0.04 0.89 0.49 1ieqA1 PRO 546 HA 0.12 0.02 0.35 -0.51 4.44 4.42 1ieqA1 PRO 546 HB2 0.05 0.03 -0.11 -0.04 2.28 2.21 1ieqA1 PRO 546 HB3 0.06 -0.05 -0.04 -0.04 2.02 1.95 1ieqA1 PRO 546 HG2 0.07 -0.11 -0.06 -0.04 2.03 1.89 1ieqA1 PRO 546 HG3 0.11 0.24 0.01 -0.04 2.03 2.34 1ieqA1 PRO 546 HD2 0.10 0.23 0.12 -0.04 3.68 4.09 1ieqA1 PRO 546 HD3 0.13 0.27 -0.55 -0.04 3.65 3.46 1ieqA1 GLY 547 H 0.05 0.47 -0.27 -0.55 8.43 8.14 1ieqA1 GLY 547 HA2 -0.02 0.05 0.12 -0.51 4.01 3.65 1ieqA1 GLY 547 HA3 -0.04 0.30 0.58 -0.51 4.01 4.34 1ieqA1 SER 548 H -0.15 0.51 0.24 -0.55 8.46 8.51 1ieqA1 SER 548 HA -0.07 0.07 0.43 -0.75 4.49 4.17 1ieqA1 SER 548 HB2 -0.12 0.04 0.19 -0.04 3.95 4.02 1ieqA1 SER 548 HB3 -0.14 0.03 0.10 -0.04 3.93 3.89 1ieqA1 GLU 549 H -0.10 0.30 -0.28 -0.55 8.60 7.98 1ieqA1 GLU 549 HA -0.06 0.07 0.85 -0.75 4.29 4.39 1ieqA1 GLU 549 HB2 -0.08 0.11 -0.00 -0.04 2.09 2.08 1ieqA1 GLU 549 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.87 1ieqA1 GLU 549 HG2 -0.18 0.01 -0.03 -0.04 2.34 2.10 1ieqA1 GLU 549 HG3 -0.13 0.26 0.06 -0.04 2.34 2.50 1ieqA1 GLY 550 H -0.03 0.58 0.13 -0.55 8.43 8.56 1ieqA1 GLY 550 HA2 0.01 0.07 0.18 -0.51 4.01 3.76 1ieqA1 GLY 550 HA3 0.00 0.14 0.09 -0.51 4.01 3.73 1ieqA1 GLN 551 H -0.01 0.10 -0.38 -0.55 8.47 7.64 1ieqA1 GLN 551 HA 0.04 0.04 0.33 -0.75 4.36 4.01 1ieqA1 GLN 551 HB2 -0.00 0.02 -0.06 -0.04 2.15 2.07 1ieqA1 GLN 551 HB3 0.03 0.08 -0.03 -0.04 2.02 2.06 1ieqA1 GLN 551 HG2 0.02 0.05 -0.03 -0.04 2.40 2.40 1ieqA1 GLN 551 HG3 -0.00 -0.12 -0.04 -0.04 2.39 2.19 1ieqA1 GLN 551 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.87 1ieqA1 GLN 551 HE22 -0.02 -0.08 -0.06 -0.04 7.69 7.48 1ieqA1 GLY 552 H -0.01 0.46 -0.38 -0.55 8.43 7.95 1ieqA1 GLY 552 HA2 -0.04 0.07 0.35 -0.51 4.01 3.88 1ieqA1 GLY 552 HA3 -0.03 0.13 0.28 -0.51 4.01 3.89 1ieqA1 VAL 553 H 0.01 0.42 -0.36 -0.55 8.24 7.77 1ieqA1 VAL 553 HA 0.01 0.12 0.39 -0.75 4.13 3.90 1ieqA1 VAL 553 HB 0.03 0.12 0.11 -0.04 2.12 2.34 1ieqA1 VAL 553 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.75 1ieqA1 VAL 553 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.90 1ieqA1 THR 554 H 0.06 0.26 -0.11 -0.55 8.28 7.93 1ieqA1 THR 554 HA 0.02 0.01 0.41 -0.75 4.39 4.08 1ieqA1 THR 554 HB 0.48 0.04 -0.07 -0.04 4.32 4.73 1ieqA1 THR 554 HG23 0.17 -0.01 -0.19 -0.04 1.22 1.15 1ieqA1 ASP 555 H 0.04 0.45 -0.48 -0.55 8.40 7.87 1ieqA1 ASP 555 HA 0.17 0.02 0.33 -0.75 4.63 4.39 1ieqA1 ASP 555 HB2 -0.01 0.19 0.04 -0.04 2.71 2.89 1ieqA1 ASP 555 HB3 0.21 -0.04 -0.11 -0.04 2.70 2.71 1ieqA1 ALA 556 H -0.10 0.31 -0.41 -0.55 8.40 7.65 1ieqA1 ALA 556 HA -0.26 0.33 0.67 -0.75 4.34 4.33 1ieqA1 ALA 556 HB3 -1.04 0.02 -0.03 -0.04 1.41 0.32 1ieqA1 LEU 557 H -0.10 0.40 0.03 -0.55 8.37 8.14 1ieqA1 LEU 557 HA 0.03 0.02 0.32 -0.75 4.35 3.96 1ieqA1 LEU 557 HB2 -0.31 -0.01 0.08 -0.04 1.64 1.36 1ieqA1 LEU 557 HB3 -0.52 -0.01 -0.05 -0.04 1.64 1.02 1ieqA1 LEU 557 HG 0.01 0.14 -0.03 -0.04 1.64 1.71 1ieqA1 LEU 557 HD13 -0.09 -0.03 -0.15 -0.04 0.93 0.62 1ieqA1 LEU 557 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1ieqA1 PHE 558 H 0.03 0.44 -0.39 -0.55 8.34 7.86 1ieqA1 PHE 558 HA -0.01 0.26 0.85 -0.75 4.62 4.97 1ieqA1 PHE 558 HB2 0.01 0.10 0.01 -0.04 3.15 3.24 1ieqA1 PHE 558 HB3 0.01 -0.03 0.07 -0.04 3.06 3.07 1ieqA1 PHE 558 HD2 0.02 0.17 -0.24 -0.04 7.28 7.20 1ieqA1 PHE 558 HE2 0.11 0.01 -0.17 -0.04 7.38 7.30 1ieqA1 PHE 558 HZ 0.15 -0.05 -0.12 -0.04 7.32 7.26 1ieqA1 GLY 559 H 0.03 0.41 -0.43 -0.55 8.43 7.89 1ieqA1 GLY 559 HA2 0.02 0.13 0.24 -0.51 4.01 3.89 1ieqA1 GLY 559 HA3 0.04 0.07 0.48 -0.51 4.01 4.09 1ieqA1 ASP 560 H 0.07 0.21 -0.17 -0.55 8.40 7.95 1ieqA1 ASP 560 HA -0.16 -0.00 0.43 -0.75 4.63 4.14 1ieqA1 ASP 560 HB2 0.18 0.09 0.11 -0.04 2.71 3.05 1ieqA1 ASP 560 HB3 -0.16 -0.06 0.06 -0.04 2.70 2.49 1ieqA1 PHE 561 H 0.06 0.42 -0.22 -0.55 8.34 8.06 1ieqA1 PHE 561 HA -0.03 0.05 0.54 -0.75 4.62 4.43 1ieqA1 PHE 561 HB2 -0.10 -0.02 -0.23 -0.04 3.15 2.76 1ieqA1 PHE 561 HB3 -0.06 0.06 -0.03 -0.04 3.06 2.99 1ieqA1 PHE 561 HD2 -0.02 -0.03 -0.15 -0.04 7.28 7.04 1ieqA1 PHE 561 HE2 -0.00 -0.05 -0.05 -0.04 7.38 7.23 1ieqA1 PHE 561 HZ -0.00 -0.06 -0.04 -0.04 7.32 7.18 1ieqA1 GLY 562 H 0.09 0.09 0.07 -0.55 8.43 8.14 1ieqA1 GLY 562 HA2 0.03 0.09 0.44 -0.51 4.01 4.07 1ieqA1 GLY 562 HA3 0.06 0.24 0.14 -0.51 4.01 3.95 1ieqA1 PHE 563 H 0.30 0.04 0.09 -0.55 8.34 8.23 1ieqA1 PHE 563 HA 0.03 0.08 0.45 -0.75 4.62 4.42 1ieqA1 PHE 563 HB2 -0.02 -0.06 0.10 -0.04 3.15 3.13 1ieqA1 PHE 563 HB3 -0.01 0.10 0.01 -0.04 3.06 3.12 1ieqA1 PHE 563 HD2 -0.01 0.03 -0.13 -0.04 7.28 7.13 1ieqA1 PHE 563 HE2 -0.05 0.01 -0.19 -0.04 7.38 7.11 1ieqA1 PHE 563 HZ -0.08 -0.06 -0.24 -0.04 7.32 6.91 1ieqA1 THR 564 H 0.12 0.08 0.26 -0.55 8.28 8.19 1ieqA1 THR 564 HA 0.08 0.16 0.91 -0.75 4.39 4.79 1ieqA1 THR 564 HB 0.05 -0.02 0.09 -0.04 4.32 4.40 1ieqA1 THR 564 HG23 0.06 0.02 -0.20 -0.04 1.22 1.05 1ieqA1 GLY 565 H 0.15 -0.05 0.19 -0.55 8.43 8.17 1ieqA1 GLY 565 HA2 0.12 0.22 0.43 -0.51 4.01 4.27 1ieqA1 GLY 565 HA3 0.18 0.18 0.17 -0.51 4.01 4.03 1ieqA1 ARG 566 H 0.13 0.63 0.32 -0.55 8.46 8.98 1ieqA1 ARG 566 HA 0.11 0.25 0.78 -0.75 4.34 4.72 1ieqA1 ARG 566 HB2 0.08 -0.05 0.02 -0.04 1.90 1.90 1ieqA1 ARG 566 HB3 0.09 -0.08 -0.18 -0.04 1.80 1.59 1ieqA1 ARG 566 HG2 0.03 0.08 -0.28 -0.04 1.67 1.46 1ieqA1 ARG 566 HG3 0.05 0.12 -0.19 -0.04 1.67 1.61 1ieqA1 ARG 566 HD2 0.05 -0.08 0.03 -0.04 3.22 3.18 1ieqA1 ARG 566 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1ieqA1 LEU 567 H 0.23 0.65 0.15 -0.55 8.37 8.85 1ieqA1 LEU 567 HA 0.41 0.09 0.41 -0.75 4.35 4.50 1ieqA1 LEU 567 HB2 0.30 -0.21 0.30 -0.04 1.64 1.98 1ieqA1 LEU 567 HB3 0.36 0.05 0.09 -0.04 1.64 2.11 1ieqA1 LEU 567 HG 0.29 0.27 0.08 -0.04 1.64 2.24 1ieqA1 LEU 567 HD13 0.33 0.00 -0.06 -0.04 0.93 1.16 1ieqA1 LEU 567 HD23 0.60 -0.02 -0.04 -0.04 0.89 1.39 1ieqA1 PRO 568 HA 0.04 0.10 0.64 -0.51 4.44 4.71 1ieqA1 PRO 568 HB2 -0.12 -0.03 0.12 -0.04 2.28 2.21 1ieqA1 PRO 568 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 1ieqA1 PRO 568 HG2 -0.50 0.28 0.17 -0.04 2.03 1.94 1ieqA1 PRO 568 HG3 -0.09 0.13 0.01 -0.04 2.03 2.04 1ieqA1 PRO 568 HD2 -0.12 -0.06 0.21 -0.04 3.68 3.66 1ieqA1 PRO 568 HD3 0.22 0.19 0.24 -0.04 3.65 4.26 1ieqA1 ARG 569 H 0.14 0.17 -0.02 -0.55 8.46 8.20 1ieqA1 ARG 569 HA 0.09 0.07 0.93 -0.75 4.34 4.68 1ieqA1 ARG 569 HB2 0.10 0.04 -0.07 -0.04 1.90 1.93 1ieqA1 ARG 569 HB3 0.08 -0.07 0.16 -0.04 1.80 1.93 1ieqA1 ARG 569 HG2 0.01 -0.02 -0.18 -0.04 1.67 1.43 1ieqA1 ARG 569 HG3 -0.10 0.07 -0.13 -0.04 1.67 1.47 1ieqA1 ARG 569 HD2 0.00 0.10 -0.06 -0.04 3.22 3.22 1ieqA1 ARG 569 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1ieqA1 THR 570 H 0.15 0.16 0.18 -0.55 8.28 8.21 1ieqA1 THR 570 HA 0.26 0.20 0.66 -0.75 4.39 4.76 1ieqA1 THR 570 HB 0.22 0.08 0.15 -0.04 4.32 4.73 1ieqA1 THR 570 HG23 0.12 -0.00 -0.24 -0.04 1.22 1.05 1ieqA1 TRP 571 H 0.31 0.61 0.16 -0.55 7.97 8.51 1ieqA1 TRP 571 HA -0.17 0.12 0.86 -0.75 4.62 4.68 1ieqA1 TRP 571 HB2 0.11 0.09 0.03 -0.04 3.23 3.41 1ieqA1 TRP 571 HB3 0.14 -0.12 0.17 -0.04 3.23 3.38 1ieqA1 TRP 571 HD1 -0.29 0.21 -0.18 -0.04 7.22 6.91 1ieqA1 TRP 571 HE1 -0.20 0.23 0.07 -0.04 10.20 10.26 1ieqA1 TRP 571 HE3 0.07 0.05 -0.09 -0.04 7.59 7.58 1ieqA1 TRP 571 HZ2 -0.12 0.02 0.01 -0.04 7.44 7.31 1ieqA1 TRP 571 HZ3 -0.38 0.06 -0.07 -0.04 7.13 6.70 1ieqA1 TRP 571 HH2 -0.31 0.01 -0.06 -0.04 7.19 6.78 1ieqA1 PHE 572 H -0.68 0.18 -0.00 -0.55 8.34 7.29 1ieqA1 PHE 572 HA 0.02 0.06 0.47 -0.75 4.62 4.42 1ieqA1 PHE 572 HB2 0.01 -0.02 0.01 -0.04 3.15 3.11 1ieqA1 PHE 572 HB3 0.00 0.06 -0.04 -0.04 3.06 3.05 1ieqA1 PHE 572 HD2 0.00 -0.00 -0.44 -0.04 7.28 6.80 1ieqA1 PHE 572 HE2 -0.05 0.01 -0.23 -0.04 7.38 7.07 1ieqA1 PHE 572 HZ -0.09 0.13 -0.26 -0.04 7.32 7.07 1ieqA1 LYS 573 H 0.17 0.18 0.19 -0.55 8.42 8.41 1ieqA1 LYS 573 HA 0.09 0.13 0.67 -0.75 4.32 4.46 1ieqA1 LYS 573 HB2 0.04 -0.01 0.12 -0.04 1.87 1.99 1ieqA1 LYS 573 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 1ieqA1 LYS 573 HG2 -0.07 -0.00 -0.06 -0.04 1.46 1.28 1ieqA1 LYS 573 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.39 1ieqA1 LYS 573 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.61 1ieqA1 LYS 573 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.51 1ieqA1 LYS 573 HE2 -0.12 0.01 -0.15 -0.04 2.99 2.68 1ieqA1 LYS 573 HE3 -0.11 0.15 -0.43 -0.04 2.99 2.56 1ieqA1 SER 574 H 0.19 0.16 0.12 -0.55 8.46 8.38 1ieqA1 SER 574 HA 0.16 0.17 0.58 -0.75 4.49 4.65 1ieqA1 SER 574 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 1ieqA1 SER 574 HB3 0.06 0.15 -0.11 -0.04 3.93 3.98 1ieqA1 VAL 575 H -0.09 0.23 0.11 -0.55 8.24 7.93 1ieqA1 VAL 575 HA -0.66 0.07 0.37 -0.75 4.13 3.16 1ieqA1 VAL 575 HB -0.21 0.10 0.06 -0.04 2.12 2.03 1ieqA1 VAL 575 HG13 -0.26 -0.01 -0.17 -0.04 0.97 0.48 1ieqA1 VAL 575 HG23 -0.08 0.01 0.07 -0.04 0.95 0.91 1ieqA1 ASP 576 H -0.06 0.05 -0.24 -0.55 8.40 7.60 1ieqA1 ASP 576 HA -0.05 0.23 0.60 -0.75 4.63 4.65 1ieqA1 ASP 576 HB2 -0.01 0.06 0.16 -0.04 2.71 2.88 1ieqA1 ASP 576 HB3 -0.03 0.00 0.08 -0.04 2.70 2.72 1ieqA1 GLN 577 H -0.06 0.23 -0.54 -0.55 8.47 7.56 1ieqA1 GLN 577 HA 0.13 0.13 0.68 -0.75 4.36 4.55 1ieqA1 GLN 577 HB2 0.03 0.01 0.04 -0.04 2.15 2.19 1ieqA1 GLN 577 HB3 0.02 0.02 0.04 -0.04 2.02 2.05 1ieqA1 GLN 577 HG2 0.04 0.06 0.01 -0.04 2.40 2.47 1ieqA1 GLN 577 HG3 0.03 -0.10 -0.01 -0.04 2.39 2.27 1ieqA1 GLN 577 HE21 -0.05 0.43 0.16 -0.04 6.97 7.47 1ieqA1 GLN 577 HE22 -0.03 0.01 0.06 -0.04 7.69 7.69 1ieqA1 LEU 578 H -0.07 0.17 -0.14 -0.55 8.37 7.79 1ieqA1 LEU 578 HA 0.06 -0.07 0.15 -0.75 4.35 3.73 1ieqA1 LEU 578 HB2 -0.10 0.16 0.15 -0.04 1.64 1.80 1ieqA1 LEU 578 HB3 -0.03 -0.10 0.05 -0.04 1.64 1.51 1ieqA1 LEU 578 HG -0.31 -0.04 0.06 -0.04 1.64 1.31 1ieqA1 LEU 578 HD13 -0.50 -0.02 0.02 -0.04 0.93 0.39 1ieqA1 LEU 578 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 1ieqA1 PRO 579 HA 0.06 0.02 0.41 -0.51 4.44 4.42 1ieqA1 PRO 579 HB2 0.07 -0.00 0.01 -0.04 2.28 2.33 1ieqA1 PRO 579 HB3 0.06 0.15 0.16 -0.04 2.02 2.35 1ieqA1 PRO 579 HG2 0.02 0.01 0.12 -0.04 2.03 2.13 1ieqA1 PRO 579 HG3 0.02 -0.06 0.10 -0.04 2.03 2.04 1ieqA1 PRO 579 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1ieqA1 PRO 579 HD3 0.00 0.11 0.51 -0.04 3.65 4.24 1ieqA1 MET 580 H 0.13 0.21 -0.01 -0.55 8.47 8.25 1ieqA1 MET 580 HA 0.26 0.02 0.41 -0.75 4.52 4.45 1ieqA1 MET 580 HB2 0.12 0.49 -0.11 -0.04 2.15 2.62 1ieqA1 MET 580 HB3 0.11 -0.12 -0.12 -0.04 2.03 1.86 1ieqA1 MET 580 HG2 0.12 -0.07 -0.29 -0.04 2.63 2.34 1ieqA1 MET 580 HG3 -0.05 -0.01 -0.12 -0.04 2.56 2.34 1ieqA1 MET 580 HE3 -0.16 0.02 -0.32 -0.04 2.10 1.60 1ieqA1 ASN 581 H 0.16 0.17 0.12 -0.55 8.53 8.43 1ieqA1 ASN 581 HA 0.21 0.17 0.95 -0.75 4.76 5.34 1ieqA1 ASN 581 HB2 0.04 0.05 0.02 -0.04 2.88 2.95 1ieqA1 ASN 581 HB3 0.05 0.02 0.14 -0.04 2.79 2.95 1ieqA1 ASN 581 HD21 0.08 0.32 0.09 -0.04 7.03 7.47 1ieqA1 ASN 581 HD22 0.09 -0.08 -0.00 -0.04 7.74 7.71 1ieqA1 VAL 582 H -0.00 0.12 0.11 -0.55 8.24 7.92 1ieqA1 VAL 582 HA -1.18 0.02 0.40 -0.75 4.13 2.61 1ieqA1 VAL 582 HB -0.11 0.03 0.01 -0.04 2.12 2.01 1ieqA1 VAL 582 HG13 -0.17 0.03 0.03 -0.04 0.97 0.81 1ieqA1 VAL 582 HG23 0.05 -0.00 0.06 -0.04 0.95 1.02 1ieqA1 GLY 583 H -0.50 0.15 0.21 -0.55 8.43 7.75 1ieqA1 GLY 583 HA2 -0.12 0.03 0.36 -0.51 4.01 3.78 1ieqA1 GLY 583 HA3 -0.10 0.12 0.63 -0.51 4.01 4.14 1ieqA1 ASP 584 H -0.21 0.21 -0.08 -0.55 8.40 7.77 1ieqA1 ASP 584 HA 0.05 0.09 0.54 -0.75 4.63 4.56 1ieqA1 ASP 584 HB2 0.16 0.22 0.09 -0.04 2.71 3.14 1ieqA1 ASP 584 HB3 0.28 -0.13 -0.07 -0.04 2.70 2.74 1ieqA1 ALA 585 H 0.12 0.10 0.15 -0.55 8.40 8.23 1ieqA1 ALA 585 HA 0.08 0.16 0.50 -0.75 4.34 4.33 1ieqA1 ALA 585 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 1ieqA1 HIS 586 H 0.41 0.06 -0.05 -0.55 8.41 8.29 1ieqA1 HIS 586 HA 0.06 0.23 0.68 -0.75 4.63 4.85 1ieqA1 HIS 586 HB2 0.04 0.04 0.14 -0.04 3.26 3.44 1ieqA1 HIS 586 HB3 0.04 -0.03 0.06 -0.04 3.20 3.23 1ieqA1 HIS 586 HD2 0.03 -0.02 0.09 -0.04 6.97 7.02 1ieqA1 HIS 586 HE1 0.07 0.16 0.17 -0.04 7.75 8.11 1ieqA1 TYR 587 H 0.20 0.33 -0.76 -0.55 8.29 7.51 1ieqA1 TYR 587 HA -0.15 -0.04 0.26 -0.75 4.56 3.88 1ieqA1 TYR 587 HB2 0.02 0.11 0.01 -0.04 3.06 3.16 1ieqA1 TYR 587 HB3 0.01 0.05 0.12 -0.04 2.98 3.12 1ieqA1 TYR 587 HD2 0.01 0.03 -0.14 -0.04 7.15 7.01 1ieqA1 TYR 587 HE2 0.06 0.01 -0.24 -0.04 6.85 6.64 1ieqA1 ASP 588 H -0.32 0.16 0.12 -0.55 8.40 7.81 1ieqA1 ASP 588 HA -0.15 0.21 0.77 -0.75 4.63 4.70 1ieqA1 ASP 588 HB2 -0.07 0.03 -0.17 -0.04 2.71 2.47 1ieqA1 ASP 588 HB3 -0.12 -0.04 0.16 -0.04 2.70 2.66 1ieqA1 PRO 589 HA -0.15 -0.01 0.49 -0.51 4.44 4.25 1ieqA1 PRO 589 HB2 -0.13 0.10 -0.41 -0.04 2.28 1.80 1ieqA1 PRO 589 HB3 -0.55 -0.06 -0.14 -0.04 2.02 1.23 1ieqA1 PRO 589 HG2 -0.21 0.08 -0.21 -0.04 2.03 1.65 1ieqA1 PRO 589 HG3 -0.50 -0.03 -0.14 -0.04 2.03 1.32 1ieqA1 PRO 589 HD2 -0.31 0.25 -0.12 -0.04 3.68 3.46 1ieqA1 PRO 589 HD3 -1.19 -0.03 -0.42 -0.04 3.65 1.97 1ieqA1 LEU 590 H -0.04 0.58 0.28 -0.55 8.37 8.65 1ieqA1 LEU 590 HA -0.30 0.06 0.48 -0.75 4.35 3.84 1ieqA1 LEU 590 HB2 -0.08 -0.08 -0.22 -0.04 1.64 1.23 1ieqA1 LEU 590 HB3 -0.08 0.06 -0.08 -0.04 1.64 1.51 1ieqA1 LEU 590 HG -1.11 0.04 -0.11 -0.04 1.64 0.42 1ieqA1 LEU 590 HD13 -0.26 -0.01 0.04 -0.04 0.93 0.66 1ieqA1 LEU 590 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 1ieqA1 PHE 591 H 0.03 0.31 0.07 -0.55 8.34 8.20 1ieqA1 PHE 591 HA -0.30 0.16 0.69 -0.75 4.62 4.42 1ieqA1 PHE 591 HB2 -0.02 -0.14 0.10 -0.04 3.15 3.06 1ieqA1 PHE 591 HB3 -0.26 0.10 0.01 -0.04 3.06 2.87 1ieqA1 PHE 591 HD2 -1.31 -0.06 -0.02 -0.04 7.28 5.85 1ieqA1 PHE 591 HE2 -0.64 -0.01 -0.02 -0.04 7.38 6.67 1ieqA1 PHE 591 HZ -0.35 0.04 -0.02 -0.04 7.32 6.94 1ieqA1 ARG 592 H 0.15 0.17 0.03 -0.55 8.46 8.25 1ieqA1 ARG 592 HA 0.20 -0.04 0.38 -0.75 4.34 4.12 1ieqA1 ARG 592 HB2 0.24 0.05 -0.03 -0.04 1.90 2.13 1ieqA1 ARG 592 HB3 0.28 0.03 0.09 -0.04 1.80 2.15 1ieqA1 ARG 592 HG2 0.10 -0.03 -0.03 -0.04 1.67 1.67 1ieqA1 ARG 592 HG3 0.14 0.04 0.01 -0.04 1.67 1.82 1ieqA1 ARG 592 HD2 0.18 0.05 0.00 -0.04 3.22 3.41 1ieqA1 ARG 592 HD3 0.33 -0.06 0.01 -0.04 3.22 3.46 1ieqA1 LEU 593 H 0.35 -0.02 0.15 -0.55 8.37 8.29 1ieqA1 LEU 593 HA 0.24 0.33 0.47 -0.75 4.35 4.64 1ieqA1 LEU 593 HB2 0.20 -0.13 -0.15 -0.04 1.64 1.52 1ieqA1 LEU 593 HB3 0.15 -0.10 0.07 -0.04 1.64 1.72 1ieqA1 LEU 593 HG 0.13 0.26 -0.16 -0.04 1.64 1.83 1ieqA1 LEU 593 HD13 0.08 -0.06 -0.12 -0.04 0.93 0.79 1ieqA1 LEU 593 HD23 0.08 0.01 -0.31 -0.04 0.89 0.63 1ieqA1 GLY 594 H 0.19 0.56 0.24 -0.55 8.43 8.88 1ieqA1 GLY 594 HA2 0.11 0.10 0.28 -0.51 4.01 3.99 1ieqA1 GLY 594 HA3 0.12 0.06 0.64 -0.51 4.01 4.32 1ieqA1 TYR 595 H 0.30 0.29 -0.23 -0.55 8.29 8.10 1ieqA1 TYR 595 HA 0.07 0.07 0.46 -0.75 4.56 4.40 1ieqA1 TYR 595 HB2 0.16 -0.06 0.03 -0.04 3.06 3.16 1ieqA1 TYR 595 HB3 0.12 -0.01 0.07 -0.04 2.98 3.12 1ieqA1 TYR 595 HD2 -0.07 -0.04 -0.16 -0.04 7.15 6.84 1ieqA1 TYR 595 HE2 -0.16 0.00 0.06 -0.04 6.85 6.72 1ieqA1 GLY 596 H -0.74 0.10 0.09 -0.55 8.43 7.32 1ieqA1 GLY 596 HA2 -0.19 0.01 0.45 -0.51 4.01 3.77 1ieqA1 GLY 596 HA3 -0.09 0.32 0.50 -0.51 4.01 4.23 1ieqA1 LEU 597 H -0.26 0.60 0.26 -0.55 8.37 8.43 1ieqA1 LEU 597 HA -0.20 0.02 0.58 -0.75 4.35 4.00 1ieqA1 LEU 597 HB2 -0.19 -0.06 -0.10 -0.04 1.64 1.25 1ieqA1 LEU 597 HB3 -0.13 0.04 -0.01 -0.04 1.64 1.51 1ieqA1 LEU 597 HG -0.11 0.05 -0.08 -0.04 1.64 1.45 1ieqA1 LEU 597 HD13 -0.06 -0.01 -0.32 -0.04 0.93 0.50 1ieqA1 LEU 597 HD23 -0.10 0.00 -0.03 -0.04 0.89 0.72 1ieqA1 THR 598 H -0.06 0.09 0.19 -0.55 8.28 7.95 1ieqA1 THR 598 HA 0.06 0.30 1.02 -0.75 4.39 5.02 1ieqA1 THR 598 HB 0.05 0.15 0.17 -0.04 4.32 4.64 1ieqA1 THR 598 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 1ieqA1 THR 599 H 0.13 0.42 0.29 -0.55 8.28 8.57 1ieqA1 THR 599 HA 0.05 0.18 0.69 -0.75 4.39 4.56 1ieqA1 THR 599 HB 0.11 0.12 0.04 -0.04 4.32 4.54 1ieqA1 THR 599 HG23 0.09 0.01 -0.26 -0.04 1.22 1.01 1ieqA1 ASN 600 H 0.04 0.27 0.14 -0.55 8.53 8.43 1ieqA1 ASN 600 HA 0.03 0.11 0.94 -0.75 4.76 5.09 1ieqA1 ASN 600 HB2 0.01 0.00 0.08 -0.04 2.88 2.94 1ieqA1 ASN 600 HB3 0.01 0.09 0.02 -0.04 2.79 2.86 1ieqA1 ASN 600 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1ieqA1 ASN 600 HD22 0.02 0.00 0.10 -0.04 7.74 7.82 1ieqA1 ALA 601 H 0.00 0.04 0.06 -0.55 8.40 7.95 1ieqA1 ALA 601 HA -0.03 0.15 0.18 -0.75 4.34 3.89 1ieqA1 ALA 601 HB3 -0.10 -0.02 -0.03 -0.04 1.41 1.21 1ieqA1 THR 602 H -0.02 0.42 0.18 -0.55 8.28 8.31 1ieqA1 THR 602 HA -0.01 0.12 0.37 -0.75 4.39 4.12 1ieqA1 THR 602 HB 0.01 -0.05 0.06 -0.04 4.32 4.29 1ieqA1 THR 602 HG23 0.02 0.02 0.01 -0.04 1.22 1.23