============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TYR 8 0.840 82.388 -21.865 21.463 -99.200 -91.000 TYR 15 0.840 80.522 -8.736 16.285 -99.200 -91.000 TYR 20 0.840 76.935 -13.879 15.988 -99.200 -91.000 TRP 21 1.040 78.971 -14.229 5.530 -99.200 -91.000 TRP6 21 1.020 77.115 -13.362 4.348 -99.200 -91.000 TYR 25 0.840 69.183 -19.664 8.830 -99.200 -91.000 PHE 36 1.000 68.620 -4.373 11.092 -99.200 -91.000 TRP 62 1.040 83.769 -6.610 24.155 -99.200 -91.000 TRP6 62 1.020 86.113 -6.773 24.428 -99.200 -91.000 TRP 66 1.040 83.845 -19.887 30.097 -99.200 -91.000 TRP6 66 1.020 82.428 -21.364 31.284 -99.200 -91.000 TYR 76 0.840 69.241 -20.845 22.347 -99.200 -91.000 TYR 81 0.840 68.340 -14.540 5.049 -99.200 -91.000 TYR 93 0.840 77.319 -2.521 0.603 -99.200 -91.000 PHE 94 1.000 68.064 -1.975 0.510 -99.200 -91.000 TYR 96 0.840 66.776 -9.539 2.170 -99.200 -91.000 TYR 99 0.840 67.286 -11.142 14.369 -99.200 -91.000 PHE 104 1.000 62.762 -12.518 18.461 -99.200 -91.000 PHE 121 1.000 68.749 0.860 14.400 -99.200 -91.000 PHE 123 1.000 79.435 -2.872 16.708 -99.200 -91.000 TYR 140 0.840 57.039 -12.956 18.070 -99.200 -91.000 PHE 144 1.000 53.235 -10.086 19.466 -99.200 -91.000 PHE 161 1.000 28.451 -1.262 7.506 -99.200 -91.000 TYR 181 0.840 38.918 19.983 22.767 -99.200 -91.000 TYR 186 0.840 25.152 20.424 18.664 -99.200 -91.000 PHE 195 1.000 34.977 8.011 14.725 -99.200 -91.000 PHE 207 1.000 45.120 24.146 27.604 -99.200 -91.000 TRP 210 1.040 41.539 13.954 33.663 -99.200 -91.000 TRP6 210 1.020 40.040 12.147 33.929 -99.200 -91.000 TYR 214 0.840 38.079 12.140 29.196 -99.200 -91.000 PHE 216 1.000 30.845 21.639 29.944 -99.200 -91.000 HIS 234 0.900 36.204 14.746 20.907 -99.200 -91.000 TYR 235 0.840 39.495 9.695 16.784 -99.200 -91.000 TYR 247 0.840 44.646 0.125 33.335 -99.200 -91.000 PHE 252 1.000 34.395 10.871 33.846 -99.200 -91.000 TYR 269 0.840 57.524 0.515 20.835 -99.200 -91.000 TRP 278 1.040 40.472 -0.489 29.875 -99.200 -91.000 TRP6 278 1.020 39.220 0.949 28.475 -99.200 -91.000 HIS 287 0.900 43.334 7.940 16.194 -99.200 -91.000 HIS 289 0.900 49.329 12.216 16.900 -99.200 -91.000 TYR 296 0.840 60.733 5.989 15.232 -99.200 -91.000 HIS 302 0.900 70.932 5.730 12.373 -99.200 -91.000 PHE 306 1.000 53.881 4.664 10.446 -99.200 -91.000 TRP 312 1.040 57.700 -3.941 15.461 -99.200 -91.000 TRP6 312 1.020 59.479 -2.449 15.914 -99.200 -91.000 HIS 320 0.900 40.228 4.672 14.260 -99.200 -91.000 HIS 322 0.900 47.014 10.623 13.257 -99.200 -91.000 PHE 340 1.000 54.623 3.999 5.308 -99.200 -91.000 TYR 341 0.840 46.723 4.536 3.834 -99.200 -91.000 PHE 358 1.000 63.503 -4.023 1.035 -99.200 -91.000 PHE 359 1.000 61.985 -9.670 5.164 -99.200 -91.000 TRP 363 1.040 49.484 -8.556 8.406 -99.200 -91.000 TRP6 363 1.020 50.319 -7.953 10.538 -99.200 -91.000 HIS 378 0.900 42.551 21.785 -0.032 -99.200 -91.000 HIS 383 0.900 40.645 15.538 -7.096 -99.200 -91.000 HIS 387 0.900 45.231 7.940 -7.510 -99.200 -91.000 TYR 388 0.840 48.058 9.881 -4.760 -99.200 -91.000 PHE 397 1.000 38.879 16.405 5.010 -99.200 -91.000 HIS 404 0.900 32.910 26.761 5.186 -99.200 -91.000 TYR 432 0.840 38.577 7.880 -7.986 -99.200 -91.000 TRP 457 1.040 41.459 26.293 2.851 -99.200 -91.000 TRP6 457 1.020 39.602 25.425 4.032 -99.200 -91.000 PHE 462 1.000 49.910 21.676 2.448 -99.200 -91.000 TYR 464 0.840 56.911 21.977 0.811 -99.200 -91.000 PHE 472 1.000 65.125 -2.168 -4.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwaM1 THR 6 HA -0.03 -0.15 0.25 -0.75 4.39 3.70 1iwaM1 ARG 7 H -0.05 -0.09 0.17 -0.55 8.46 7.94 1iwaM1 ARG 7 HA -0.07 0.25 0.90 -0.75 4.34 4.66 1iwaM1 ARG 7 HB2 -0.07 0.01 -0.10 -0.04 1.90 1.70 1iwaM1 ARG 7 HB3 -0.11 -0.05 -0.03 -0.04 1.80 1.57 1iwaM1 ARG 7 HG2 -0.12 -0.04 0.00 -0.04 1.67 1.47 1iwaM1 ARG 7 HG3 -0.15 -0.02 0.10 -0.04 1.67 1.55 1iwaM1 ARG 7 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.09 1iwaM1 ARG 7 HD3 -0.08 -0.05 0.02 -0.04 3.22 3.07 1iwaM1 ILE 8 H -0.06 -0.13 0.13 -0.55 8.25 7.65 1iwaM1 ILE 8 HA -0.09 -0.01 0.38 -0.75 4.18 3.71 1iwaM1 ILE 8 HB -0.03 0.05 0.03 -0.04 1.89 1.90 1iwaM1 ILE 8 HG12 -0.04 0.00 0.10 -0.04 1.49 1.51 1iwaM1 ILE 8 HG13 -0.04 -0.14 0.15 -0.04 1.21 1.15 1iwaM1 ILE 8 HG23 -0.02 0.07 0.11 -0.04 0.93 1.05 1iwaM1 ILE 8 HD13 -0.01 0.02 0.05 -0.04 0.88 0.89 1iwaM1 LYS 9 H -0.04 -0.00 0.20 -0.55 8.42 8.02 1iwaM1 LYS 9 HA -0.03 0.23 0.66 -0.75 4.32 4.42 1iwaM1 LYS 9 HB2 -0.02 0.03 0.12 -0.04 1.87 1.95 1iwaM1 LYS 9 HB3 0.03 -0.11 0.05 -0.04 1.79 1.73 1iwaM1 LYS 9 HG2 0.13 0.13 -0.33 -0.04 1.46 1.35 1iwaM1 LYS 9 HG3 0.06 -0.30 -0.11 -0.04 1.46 1.07 1iwaM1 LYS 9 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.63 1iwaM1 LYS 9 HD3 -0.01 0.08 0.02 -0.04 1.68 1.73 1iwaM1 LYS 9 HE2 -0.09 0.04 -0.01 -0.04 2.99 2.89 1iwaM1 LYS 9 HE3 -0.11 0.07 -0.05 -0.04 2.99 2.85 1iwaM1 ASN 10 H 0.02 0.09 -0.05 -0.55 8.53 8.05 1iwaM1 ASN 10 HA 0.01 0.11 0.42 -0.75 4.76 4.54 1iwaM1 ASN 10 HB2 -0.00 0.14 -0.31 -0.04 2.88 2.66 1iwaM1 ASN 10 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.79 1iwaM1 ASN 10 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1iwaM1 ASN 10 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1iwaM1 SER 11 H 0.03 0.07 -0.12 -0.55 8.46 7.90 1iwaM1 SER 11 HA 0.02 0.22 0.54 -0.75 4.49 4.51 1iwaM1 SER 11 HB2 0.06 0.02 0.19 -0.04 3.95 4.18 1iwaM1 SER 11 HB3 0.04 0.17 -0.12 -0.04 3.93 3.99 1iwaM1 ARG 12 H 0.06 0.16 0.13 -0.55 8.46 8.25 1iwaM1 ARG 12 HA -0.11 0.19 0.53 -0.75 4.34 4.19 1iwaM1 ARG 12 HB2 -0.13 0.06 0.09 -0.04 1.90 1.89 1iwaM1 ARG 12 HB3 -0.06 -0.05 0.14 -0.04 1.80 1.78 1iwaM1 ARG 12 HG2 -0.51 0.04 -0.04 -0.04 1.67 1.11 1iwaM1 ARG 12 HG3 -1.58 -0.03 -0.36 -0.04 1.67 -0.34 1iwaM1 ARG 12 HD2 -0.26 0.01 0.12 -0.04 3.22 3.05 1iwaM1 ARG 12 HD3 -0.24 0.08 -0.00 -0.04 3.22 3.02 1iwaM1 TYR 13 H 0.23 0.01 -0.13 -0.55 8.29 7.85 1iwaM1 TYR 13 HA 0.03 0.28 0.65 -0.75 4.56 4.76 1iwaM1 TYR 13 HB2 0.08 -0.01 0.09 -0.04 3.06 3.18 1iwaM1 TYR 13 HB3 0.12 -0.05 0.07 -0.04 2.98 3.08 1iwaM1 TYR 13 HD2 0.03 0.00 0.00 -0.04 7.15 7.15 1iwaM1 TYR 13 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 1iwaM1 GLU 14 H 0.02 0.39 -0.68 -0.55 8.60 7.78 1iwaM1 GLU 14 HA 0.06 0.03 0.71 -0.75 4.29 4.34 1iwaM1 GLU 14 HB2 0.01 0.18 -0.19 -0.04 2.09 2.05 1iwaM1 GLU 14 HB3 0.03 -0.34 -0.36 -0.04 1.99 1.28 1iwaM1 GLU 14 HG2 -0.00 0.38 -0.04 -0.04 2.34 2.64 1iwaM1 GLU 14 HG3 -0.01 0.07 -0.12 -0.04 2.34 2.25 1iwaM1 SER 15 H 0.05 0.04 0.08 -0.55 8.46 8.08 1iwaM1 SER 15 HA -0.00 0.03 0.31 -0.75 4.49 4.07 1iwaM1 SER 15 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 1iwaM1 SER 15 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 1iwaM1 GLY 16 H -0.08 0.05 0.17 -0.55 8.43 8.03 1iwaM1 GLY 16 HA2 -0.03 -0.06 0.40 -0.51 4.01 3.82 1iwaM1 GLY 16 HA3 -0.03 0.21 0.56 -0.51 4.01 4.23 1iwaM1 VAL 17 H -0.02 0.12 0.18 -0.55 8.24 7.98 1iwaM1 VAL 17 HA -0.13 0.03 0.74 -0.75 4.13 4.02 1iwaM1 VAL 17 HB 0.06 -0.03 0.17 -0.04 2.12 2.28 1iwaM1 VAL 17 HG13 0.06 0.05 -0.06 -0.04 0.97 0.98 1iwaM1 VAL 17 HG23 0.07 0.00 0.10 -0.04 0.95 1.08 1iwaM1 ILE 18 H -0.12 0.24 0.25 -0.55 8.25 8.08 1iwaM1 ILE 18 HA -0.04 0.17 0.77 -0.75 4.18 4.33 1iwaM1 ILE 18 HB -0.05 0.00 0.06 -0.04 1.89 1.87 1iwaM1 ILE 18 HG12 -0.11 -0.01 0.02 -0.04 1.49 1.36 1iwaM1 ILE 18 HG13 -0.09 -0.04 -0.22 -0.04 1.21 0.81 1iwaM1 ILE 18 HG23 -0.05 0.02 -0.25 -0.04 0.93 0.60 1iwaM1 ILE 18 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.67 1iwaM1 PRO 19 HA -0.06 0.10 0.56 -0.51 4.44 4.52 1iwaM1 PRO 19 HB2 0.04 -0.13 0.03 -0.04 2.28 2.18 1iwaM1 PRO 19 HB3 0.02 0.10 0.12 -0.04 2.02 2.21 1iwaM1 PRO 19 HG2 0.02 -0.05 0.07 -0.04 2.03 2.02 1iwaM1 PRO 19 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 1iwaM1 PRO 19 HD2 -0.02 0.15 0.21 -0.04 3.68 3.99 1iwaM1 PRO 19 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 1iwaM1 TYR 20 H 0.07 0.21 0.18 -0.55 8.29 8.19 1iwaM1 TYR 20 HA 0.17 0.14 0.39 -0.75 4.56 4.50 1iwaM1 TYR 20 HB2 0.01 0.01 -0.02 -0.04 3.06 3.01 1iwaM1 TYR 20 HB3 0.01 0.10 -0.24 -0.04 2.98 2.82 1iwaM1 TYR 20 HD2 -0.10 -0.02 0.04 -0.04 7.15 7.03 1iwaM1 TYR 20 HE2 0.10 -0.02 -0.09 -0.04 6.85 6.80 1iwaM1 ALA 21 H 0.15 0.08 -0.24 -0.55 8.40 7.84 1iwaM1 ALA 21 HA 0.26 0.08 0.31 -0.75 4.34 4.24 1iwaM1 ALA 21 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 1iwaM1 LYS 22 H 0.11 0.37 -0.75 -0.55 8.42 7.60 1iwaM1 LYS 22 HA 0.07 0.21 0.91 -0.75 4.32 4.75 1iwaM1 LYS 22 HB2 0.03 -0.04 0.03 -0.04 1.87 1.84 1iwaM1 LYS 22 HB3 -0.00 0.04 -0.07 -0.04 1.79 1.72 1iwaM1 LYS 22 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 1iwaM1 LYS 22 HG3 0.02 0.02 0.07 -0.04 1.46 1.52 1iwaM1 LYS 22 HD2 0.08 0.15 -0.16 -0.04 1.69 1.71 1iwaM1 LYS 22 HD3 0.05 -0.09 -0.15 -0.04 1.68 1.44 1iwaM1 LYS 22 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1iwaM1 LYS 22 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 1iwaM1 MET 22 H 0.12 0.16 0.01 -0.55 8.47 8.21 1iwaM1 MET 22 HA -0.07 0.13 0.47 -0.75 4.52 4.29 1iwaM1 MET 22 HB2 0.39 -0.02 0.10 -0.04 2.15 2.57 1iwaM1 MET 22 HB3 0.12 -0.00 0.11 -0.04 2.03 2.22 1iwaM1 MET 22 HG2 -0.05 0.02 -0.06 -0.04 2.63 2.50 1iwaM1 MET 22 HG3 -0.02 0.09 -0.22 -0.04 2.56 2.37 1iwaM1 MET 22 HE3 -0.61 -0.02 -0.19 -0.04 2.10 1.23 1iwaM1 GLY 23 H -0.01 0.04 -0.68 -0.55 8.43 7.24 1iwaM1 GLY 23 HA2 -0.10 0.04 0.15 -0.51 4.01 3.59 1iwaM1 GLY 23 HA3 -0.26 0.19 0.71 -0.51 4.01 4.15 1iwaM1 TYR 24 H 0.11 0.17 -0.04 -0.55 8.29 7.97 1iwaM1 TYR 24 HA 0.02 0.45 0.79 -0.75 4.56 5.07 1iwaM1 TYR 24 HB2 0.13 0.02 -0.02 -0.04 3.06 3.15 1iwaM1 TYR 24 HB3 0.03 -0.04 0.14 -0.04 2.98 3.07 1iwaM1 TYR 24 HD2 0.07 0.21 -0.05 -0.04 7.15 7.35 1iwaM1 TYR 24 HE2 0.05 -0.07 0.02 -0.04 6.85 6.82 1iwaM1 TRP 25 H 0.21 0.14 -0.25 -0.55 7.97 7.53 1iwaM1 TRP 25 HA 0.05 0.25 0.94 -0.75 4.62 5.10 1iwaM1 TRP 25 HB2 0.05 -0.05 -0.07 -0.04 3.23 3.12 1iwaM1 TRP 25 HB3 0.05 0.07 0.17 -0.04 3.23 3.48 1iwaM1 TRP 25 HD1 0.03 0.05 0.03 -0.04 7.22 7.28 1iwaM1 TRP 25 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.14 1iwaM1 TRP 25 HE3 0.04 0.09 -0.02 -0.04 7.59 7.65 1iwaM1 TRP 25 HZ2 0.03 0.00 -0.04 -0.04 7.44 7.40 1iwaM1 TRP 25 HZ3 0.04 -0.12 -0.51 -0.04 7.13 6.50 1iwaM1 TRP 25 HH2 0.04 -0.02 -0.16 -0.04 7.19 7.01 1iwaM1 ASN 26 H -0.25 0.53 -0.02 -0.55 8.53 8.24 1iwaM1 ASN 26 HA -0.49 0.21 0.90 -0.75 4.76 4.63 1iwaM1 ASN 26 HB2 -0.12 0.10 -0.20 -0.04 2.88 2.62 1iwaM1 ASN 26 HB3 -0.08 0.01 0.09 -0.04 2.79 2.77 1iwaM1 ASN 26 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.89 1iwaM1 ASN 26 HD22 0.01 0.09 -0.06 -0.04 7.74 7.74 1iwaM1 PRO 27 HA -0.41 0.29 0.48 -0.51 4.44 4.29 1iwaM1 PRO 27 HB2 -0.13 0.04 0.07 -0.04 2.28 2.22 1iwaM1 PRO 27 HB3 -0.45 -0.02 0.08 -0.04 2.02 1.59 1iwaM1 PRO 27 HG2 -0.25 0.03 -0.02 -0.04 2.03 1.75 1iwaM1 PRO 27 HG3 -0.19 0.02 0.02 -0.04 2.03 1.85 1iwaM1 PRO 27 HD2 -0.73 0.16 0.13 -0.04 3.68 3.19 1iwaM1 PRO 27 HD3 -2.49 0.09 -0.07 -0.04 3.65 1.14 1iwaM1 ASP 28 H -0.20 -0.04 -0.70 -0.55 8.40 6.90 1iwaM1 ASP 28 HA -0.06 0.25 0.88 -0.75 4.63 4.95 1iwaM1 ASP 28 HB2 -0.09 -0.03 -0.03 -0.04 2.71 2.52 1iwaM1 ASP 28 HB3 -0.06 -0.01 0.08 -0.04 2.70 2.67 1iwaM1 TYR 29 H 0.02 0.55 -0.10 -0.55 8.29 8.21 1iwaM1 TYR 29 HA -0.10 -0.03 0.34 -0.75 4.56 4.01 1iwaM1 TYR 29 HB2 -0.10 0.00 0.08 -0.04 3.06 3.00 1iwaM1 TYR 29 HB3 -0.10 0.01 0.03 -0.04 2.98 2.89 1iwaM1 TYR 29 HD2 -0.27 -0.02 -0.15 -0.04 7.15 6.66 1iwaM1 TYR 29 HE2 -0.14 -0.06 -0.08 -0.04 6.85 6.53 1iwaM1 GLN 30 H -0.68 0.12 0.13 -0.55 8.47 7.49 1iwaM1 GLN 30 HA -0.29 0.14 0.82 -0.75 4.36 4.28 1iwaM1 GLN 30 HB2 -0.33 -0.06 0.18 -0.04 2.15 1.90 1iwaM1 GLN 30 HB3 -0.23 0.02 0.04 -0.04 2.02 1.81 1iwaM1 GLN 30 HG2 -0.18 0.13 0.00 -0.04 2.40 2.31 1iwaM1 GLN 30 HG3 -0.14 -0.06 0.03 -0.04 2.39 2.18 1iwaM1 GLN 30 HE21 -0.07 -0.06 -0.05 -0.04 6.97 6.75 1iwaM1 GLN 30 HE22 -0.10 0.31 -0.23 -0.04 7.69 7.63 1iwaM1 VAL 31 H -0.32 0.20 0.04 -0.55 8.24 7.61 1iwaM1 VAL 31 HA -0.13 -0.01 0.35 -0.75 4.13 3.59 1iwaM1 VAL 31 HB -0.13 -0.01 0.05 -0.04 2.12 1.98 1iwaM1 VAL 31 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1iwaM1 VAL 31 HG23 -0.48 0.02 -0.04 -0.04 0.95 0.41 1iwaM1 LYS 32 H -0.00 0.09 0.20 -0.55 8.42 8.15 1iwaM1 LYS 32 HA -0.07 0.23 0.81 -0.75 4.32 4.54 1iwaM1 LYS 32 HB2 0.02 -0.11 0.09 -0.04 1.87 1.83 1iwaM1 LYS 32 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.84 1iwaM1 LYS 32 HG2 -0.08 0.08 -0.00 -0.04 1.46 1.42 1iwaM1 LYS 32 HG3 -0.07 0.09 0.05 -0.04 1.46 1.49 1iwaM1 LYS 32 HD2 0.05 -0.08 0.01 -0.04 1.69 1.63 1iwaM1 LYS 32 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 1iwaM1 LYS 32 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1iwaM1 LYS 32 HE3 0.11 0.05 0.01 -0.04 2.99 3.11 1iwaM1 ASP 33 H -0.02 0.20 0.18 -0.55 8.40 8.21 1iwaM1 ASP 33 HA -0.01 0.18 0.49 -0.75 4.63 4.53 1iwaM1 ASP 33 HB2 -0.00 -0.00 0.13 -0.04 2.71 2.79 1iwaM1 ASP 33 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.80 1iwaM1 THR 34 H 0.01 -0.03 -0.40 -0.55 8.28 7.31 1iwaM1 THR 34 HA 0.03 0.13 0.86 -0.75 4.39 4.65 1iwaM1 THR 34 HB 0.05 -0.00 0.13 -0.04 4.32 4.46 1iwaM1 THR 34 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 1iwaM1 ASP 35 H 0.03 0.23 -0.22 -0.55 8.40 7.89 1iwaM1 ASP 35 HA 0.09 0.13 0.61 -0.75 4.63 4.71 1iwaM1 ASP 35 HB2 0.05 0.10 0.08 -0.04 2.71 2.90 1iwaM1 ASP 35 HB3 0.10 0.03 -0.02 -0.04 2.70 2.78 1iwaM1 VAL 36 H 0.16 0.66 0.34 -0.55 8.24 8.85 1iwaM1 VAL 36 HA -0.10 0.25 0.88 -0.75 4.13 4.41 1iwaM1 VAL 36 HB 0.09 -0.02 0.16 -0.04 2.12 2.30 1iwaM1 VAL 36 HG13 -0.33 -0.01 -0.17 -0.04 0.97 0.42 1iwaM1 VAL 36 HG23 -0.60 -0.00 -0.01 -0.04 0.95 0.30 1iwaM1 LEU 37 H -0.19 0.57 0.30 -0.55 8.37 8.51 1iwaM1 LEU 37 HA 0.16 0.38 1.13 -0.75 4.35 5.27 1iwaM1 LEU 37 HB2 -0.84 -0.11 0.09 -0.04 1.64 0.73 1iwaM1 LEU 37 HB3 -0.13 -0.00 0.02 -0.04 1.64 1.48 1iwaM1 LEU 37 HG -0.09 0.12 -0.19 -0.04 1.64 1.45 1iwaM1 LEU 37 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.86 1iwaM1 LEU 37 HD23 0.15 0.00 -0.14 -0.04 0.89 0.85 1iwaM1 ALA 38 H 0.26 0.51 0.38 -0.55 8.40 9.00 1iwaM1 ALA 38 HA -0.00 0.21 1.04 -0.75 4.34 4.83 1iwaM1 ALA 38 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1iwaM1 LEU 39 H -0.07 0.75 0.35 -0.55 8.37 8.85 1iwaM1 LEU 39 HA -0.25 0.35 1.15 -0.75 4.35 4.86 1iwaM1 LEU 39 HB2 -0.74 -0.02 -0.08 -0.04 1.64 0.76 1iwaM1 LEU 39 HB3 -0.57 -0.12 0.14 -0.04 1.64 1.04 1iwaM1 LEU 39 HG -0.55 0.16 -0.25 -0.04 1.64 0.96 1iwaM1 LEU 39 HD13 -1.42 0.00 -0.21 -0.04 0.93 -0.74 1iwaM1 LEU 39 HD23 -2.25 -0.03 -0.14 -0.04 0.89 -1.57 1iwaM1 PHE 40 H 0.06 0.59 0.35 -0.55 8.34 8.79 1iwaM1 PHE 40 HA -0.04 0.23 1.09 -0.75 4.62 5.14 1iwaM1 PHE 40 HB2 -0.04 0.01 0.11 -0.04 3.15 3.18 1iwaM1 PHE 40 HB3 -0.08 0.01 -0.12 -0.04 3.06 2.84 1iwaM1 PHE 40 HD2 -0.05 0.01 -0.22 -0.04 7.28 6.98 1iwaM1 PHE 40 HE2 0.09 0.02 -0.11 -0.04 7.38 7.33 1iwaM1 PHE 40 HZ 0.10 0.23 -0.01 -0.04 7.32 7.60 1iwaM1 ARG 41 H 0.17 0.58 0.32 -0.55 8.46 8.98 1iwaM1 ARG 41 HA 0.11 0.17 0.81 -0.75 4.34 4.67 1iwaM1 ARG 41 HB2 0.24 -0.04 0.06 -0.04 1.90 2.13 1iwaM1 ARG 41 HB3 0.11 -0.01 0.24 -0.04 1.80 2.10 1iwaM1 ARG 41 HG2 -0.05 0.01 -0.15 -0.04 1.67 1.43 1iwaM1 ARG 41 HG3 -0.20 -0.07 -0.06 -0.04 1.67 1.30 1iwaM1 ARG 41 HD2 0.07 0.09 0.06 -0.04 3.22 3.40 1iwaM1 ARG 41 HD3 -0.01 -0.11 -0.06 -0.04 3.22 3.00 1iwaM1 VAL 42 H 0.06 0.83 0.33 -0.55 8.24 8.91 1iwaM1 VAL 42 HA -0.01 0.20 0.95 -0.75 4.13 4.52 1iwaM1 VAL 42 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 1iwaM1 VAL 42 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 1iwaM1 VAL 42 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.77 1iwaM1 THR 43 H 0.02 0.64 0.27 -0.55 8.28 8.67 1iwaM1 THR 43 HA 0.07 0.43 1.05 -0.75 4.39 5.18 1iwaM1 THR 43 HB 0.05 -0.10 0.25 -0.04 4.32 4.49 1iwaM1 THR 43 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16 1iwaM1 PRO 44 HA 0.01 0.00 0.71 -0.51 4.44 4.66 1iwaM1 PRO 44 HB2 -0.02 0.15 -0.04 -0.04 2.28 2.33 1iwaM1 PRO 44 HB3 -0.04 -0.12 0.00 -0.04 2.02 1.82 1iwaM1 PRO 44 HG2 0.04 0.07 0.03 -0.04 2.03 2.13 1iwaM1 PRO 44 HG3 -0.10 -0.09 -0.01 -0.04 2.03 1.79 1iwaM1 PRO 44 HD2 0.19 0.38 0.21 -0.04 3.68 4.41 1iwaM1 PRO 44 HD3 0.07 0.01 -0.17 -0.04 3.65 3.53 1iwaM1 GLN 45 H 0.01 0.57 0.38 -0.55 8.47 8.88 1iwaM1 GLN 45 HA 0.01 0.07 0.50 -0.75 4.36 4.18 1iwaM1 GLN 45 HB2 -0.00 -0.08 0.14 -0.04 2.15 2.17 1iwaM1 GLN 45 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1iwaM1 GLN 45 HG2 0.01 -0.10 -0.21 -0.04 2.40 2.05 1iwaM1 GLN 45 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 1iwaM1 GLN 45 HE21 -0.02 -0.09 0.00 -0.04 6.97 6.82 1iwaM1 GLN 45 HE22 -0.03 0.36 0.02 -0.04 7.69 8.01 1iwaM1 PRO 46 HA 0.01 0.04 0.45 -0.51 4.44 4.42 1iwaM1 PRO 46 HB2 0.00 0.00 0.03 -0.04 2.28 2.27 1iwaM1 PRO 46 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1iwaM1 PRO 46 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 1iwaM1 PRO 46 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1iwaM1 PRO 46 HD2 -0.00 0.07 0.24 -0.04 3.68 3.94 1iwaM1 PRO 46 HD3 0.00 0.15 0.23 -0.04 3.65 3.99 1iwaM1 GLY 47 H -0.00 0.14 0.15 -0.55 8.43 8.17 1iwaM1 GLY 47 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.79 1iwaM1 GLY 47 HA3 -0.01 0.14 0.60 -0.51 4.01 4.23 1iwaM1 VAL 48 H -0.01 0.70 -0.33 -0.55 8.24 8.05 1iwaM1 VAL 48 HA -0.01 0.03 0.76 -0.75 4.13 4.15 1iwaM1 VAL 48 HB -0.01 0.14 0.10 -0.04 2.12 2.31 1iwaM1 VAL 48 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 1iwaM1 VAL 48 HG23 0.00 0.02 -0.04 -0.04 0.95 0.90 1iwaM1 ASP 49 H -0.04 0.11 0.15 -0.55 8.40 8.07 1iwaM1 ASP 49 HA -0.10 0.19 0.42 -0.75 4.63 4.39 1iwaM1 ASP 49 HB2 -0.06 0.13 0.16 -0.04 2.71 2.90 1iwaM1 ASP 49 HB3 -0.09 -0.19 0.18 -0.04 2.70 2.56 1iwaM1 PRO 50 HA -0.30 0.12 0.38 -0.51 4.44 4.13 1iwaM1 PRO 50 HB2 -0.79 0.02 -0.06 -0.04 2.28 1.41 1iwaM1 PRO 50 HB3 -1.07 0.16 0.07 -0.04 2.02 1.14 1iwaM1 PRO 50 HG2 -0.33 -0.10 0.09 -0.04 2.03 1.65 1iwaM1 PRO 50 HG3 -0.39 0.13 0.06 -0.04 2.03 1.79 1iwaM1 PRO 50 HD2 -0.16 0.03 0.24 -0.04 3.68 3.74 1iwaM1 PRO 50 HD3 -0.19 0.30 0.21 -0.04 3.65 3.93 1iwaM1 ILE 51 H -0.34 0.16 -0.19 -0.55 8.25 7.33 1iwaM1 ILE 51 HA -0.57 0.11 0.37 -0.75 4.18 3.34 1iwaM1 ILE 51 HB -0.45 -0.04 0.03 -0.04 1.89 1.39 1iwaM1 ILE 51 HG12 -0.87 0.04 -0.03 -0.04 1.49 0.58 1iwaM1 ILE 51 HG13 -0.43 -0.02 0.01 -0.04 1.21 0.73 1iwaM1 ILE 51 HG23 -1.44 0.01 -0.16 -0.04 0.93 -0.69 1iwaM1 ILE 51 HD13 -0.46 0.03 -0.02 -0.04 0.88 0.39 1iwaM1 GLU 52 H -0.20 0.12 -0.25 -0.55 8.60 7.72 1iwaM1 GLU 52 HA -0.05 -0.06 0.39 -0.75 4.29 3.81 1iwaM1 GLU 52 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 1iwaM1 GLU 52 HB3 -0.05 0.20 0.14 -0.04 1.99 2.23 1iwaM1 GLU 52 HG2 0.05 0.06 0.02 -0.04 2.34 2.43 1iwaM1 GLU 52 HG3 0.09 0.06 -0.20 -0.04 2.34 2.25 1iwaM1 ALA 53 H -0.13 0.62 -0.30 -0.55 8.40 8.04 1iwaM1 ALA 53 HA -0.06 -0.01 0.31 -0.75 4.34 3.83 1iwaM1 ALA 53 HB3 -0.10 0.07 0.00 -0.04 1.41 1.35 1iwaM1 ALA 54 H -0.19 0.66 -0.05 -0.55 8.40 8.28 1iwaM1 ALA 54 HA -0.12 0.03 0.35 -0.75 4.34 3.84 1iwaM1 ALA 54 HB3 -0.11 0.02 0.06 -0.04 1.41 1.34 1iwaM1 ALA 55 H -0.11 0.55 -0.35 -0.55 8.40 7.94 1iwaM1 ALA 55 HA 0.07 0.15 0.42 -0.75 4.34 4.22 1iwaM1 ALA 55 HB3 0.13 -0.00 -0.17 -0.04 1.41 1.33 1iwaM1 ALA 56 H -0.18 0.66 -0.11 -0.55 8.40 8.22 1iwaM1 ALA 56 HA -1.39 -0.07 0.44 -0.75 4.34 2.56 1iwaM1 ALA 56 HB3 -0.43 0.02 0.08 -0.04 1.41 1.05 1iwaM1 VAL 57 H -0.34 0.47 -0.37 -0.55 8.24 7.44 1iwaM1 VAL 57 HA -0.49 0.02 0.39 -0.75 4.13 3.29 1iwaM1 VAL 57 HB -0.31 0.17 0.10 -0.04 2.12 2.04 1iwaM1 VAL 57 HG13 -0.84 -0.02 -0.15 -0.04 0.97 -0.09 1iwaM1 VAL 57 HG23 -0.37 0.10 -0.04 -0.04 0.95 0.60 1iwaM1 ALA 58 H -0.20 0.47 -0.10 -0.55 8.40 8.03 1iwaM1 ALA 58 HA -0.09 0.03 0.25 -0.75 4.34 3.78 1iwaM1 ALA 58 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1iwaM1 GLY 59 H -0.50 0.75 -0.18 -0.55 8.43 7.95 1iwaM1 GLY 59 HA2 -1.42 -0.01 0.43 -0.51 4.01 2.50 1iwaM1 GLY 59 HA3 -1.11 -0.01 0.32 -0.51 4.01 2.70 1iwaM1 GLU 60 H -0.71 0.60 0.00 -0.55 8.60 7.95 1iwaM1 GLU 60 HA -0.19 0.05 0.23 -0.75 4.29 3.63 1iwaM1 GLU 60 HB2 -0.62 0.25 0.12 -0.04 2.09 1.80 1iwaM1 GLU 60 HB3 -0.25 -0.08 -0.01 -0.04 1.99 1.61 1iwaM1 GLU 60 HG2 -0.64 -0.04 -0.01 -0.04 2.34 1.60 1iwaM1 GLU 60 HG3 -0.52 -0.05 -0.03 -0.04 2.34 1.70 1iwaM1 SER 61 H -0.18 0.29 -0.80 -0.55 8.46 7.23 1iwaM1 SER 61 HA 0.02 0.15 0.89 -0.75 4.49 4.79 1iwaM1 SER 61 HB2 0.17 0.10 0.14 -0.04 3.95 4.32 1iwaM1 SER 61 HB3 -0.01 -0.15 0.02 -0.04 3.93 3.75 1iwaM1 SER 62 H -0.03 0.30 -0.21 -0.55 8.46 7.97 1iwaM1 SER 62 HA 0.08 0.17 0.92 -0.75 4.49 4.91 1iwaM1 SER 62 HB2 0.10 0.09 0.18 -0.04 3.95 4.27 1iwaM1 SER 62 HB3 0.12 0.05 0.02 -0.04 3.93 4.09 1iwaM1 THR 63 H 0.07 -0.02 0.33 -0.55 8.28 8.11 1iwaM1 THR 63 HA 0.03 0.22 0.85 -0.75 4.39 4.73 1iwaM1 THR 63 HB 0.08 -0.05 0.06 -0.04 4.32 4.37 1iwaM1 THR 63 HG23 0.09 0.00 -0.35 -0.04 1.22 0.92 1iwaM1 ALA 64 H -0.01 0.10 0.23 -0.55 8.40 8.17 1iwaM1 ALA 64 HA 0.17 0.07 0.39 -0.75 4.34 4.22 1iwaM1 ALA 64 HB3 -0.25 -0.03 -0.12 -0.04 1.41 0.98 1iwaM1 THR 65 H 0.13 0.34 0.20 -0.55 8.28 8.40 1iwaM1 THR 65 HA 0.19 0.10 0.49 -0.75 4.39 4.41 1iwaM1 THR 65 HB 0.05 0.21 -0.08 -0.04 4.32 4.46 1iwaM1 THR 65 HG23 -0.10 0.03 -0.04 -0.04 1.22 1.07 1iwaM1 TRP 66 H 0.51 0.17 0.12 -0.55 7.97 8.22 1iwaM1 TRP 66 HA 0.06 0.04 0.34 -0.75 4.62 4.30 1iwaM1 TRP 66 HB2 0.07 0.00 0.13 -0.04 3.23 3.39 1iwaM1 TRP 66 HB3 0.16 0.01 0.14 -0.04 3.23 3.49 1iwaM1 TRP 66 HD1 0.07 0.01 0.06 -0.04 7.22 7.32 1iwaM1 TRP 66 HE1 0.03 0.02 -0.03 -0.04 10.20 10.19 1iwaM1 TRP 66 HE3 0.00 -0.01 -0.08 -0.04 7.59 7.47 1iwaM1 TRP 66 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.39 1iwaM1 TRP 66 HZ3 0.00 -0.02 -0.03 -0.04 7.13 7.05 1iwaM1 TRP 66 HH2 0.01 0.00 -0.03 -0.04 7.19 7.13 1iwaM1 THR 67 H -0.66 0.14 -0.50 -0.55 8.28 6.71 1iwaM1 THR 67 HA -0.44 0.12 0.79 -0.75 4.39 4.10 1iwaM1 THR 67 HB -2.40 -0.00 -0.20 -0.04 4.32 1.67 1iwaM1 THR 67 HG23 -0.92 0.01 -0.20 -0.04 1.22 0.07 1iwaM1 VAL 68 H -0.23 0.20 0.06 -0.55 8.24 7.73 1iwaM1 VAL 68 HA -0.10 0.11 0.54 -0.75 4.13 3.92 1iwaM1 VAL 68 HB -0.08 -0.05 -0.00 -0.04 2.12 1.95 1iwaM1 VAL 68 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.73 1iwaM1 VAL 68 HG23 -0.12 0.04 0.09 -0.04 0.95 0.92 1iwaM1 VAL 69 H 0.01 0.26 0.14 -0.55 8.24 8.11 1iwaM1 VAL 69 HA 0.01 0.14 0.83 -0.75 4.13 4.36 1iwaM1 VAL 69 HB -0.20 -0.10 0.02 -0.04 2.12 1.80 1iwaM1 VAL 69 HG13 -0.12 0.05 -0.23 -0.04 0.97 0.63 1iwaM1 VAL 69 HG23 -0.05 0.01 0.04 -0.04 0.95 0.91 1iwaM1 TRP 70 H 0.26 0.21 0.12 -0.55 7.97 8.01 1iwaM1 TRP 70 HA 0.11 0.10 0.49 -0.75 4.62 4.56 1iwaM1 TRP 70 HB2 -0.01 0.03 0.10 -0.04 3.23 3.31 1iwaM1 TRP 70 HB3 0.03 0.11 0.17 -0.04 3.23 3.50 1iwaM1 TRP 70 HD1 0.00 0.01 0.10 -0.04 7.22 7.28 1iwaM1 TRP 70 HE1 -0.00 0.03 0.02 -0.04 10.20 10.21 1iwaM1 TRP 70 HE3 -0.05 -0.04 -0.31 -0.04 7.59 7.15 1iwaM1 TRP 70 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.40 1iwaM1 TRP 70 HZ3 -0.03 0.04 -0.08 -0.04 7.13 7.02 1iwaM1 TRP 70 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 1iwaM1 THR 71 H -1.02 0.10 -0.17 -0.55 8.28 6.64 1iwaM1 THR 71 HA -0.91 0.09 0.31 -0.75 4.39 3.13 1iwaM1 THR 71 HB -0.47 0.07 0.02 -0.04 4.32 3.90 1iwaM1 THR 71 HG23 -1.39 0.01 0.03 -0.04 1.22 -0.17 1iwaM1 ASP 72 H -0.09 0.28 -0.70 -0.55 8.40 7.34 1iwaM1 ASP 72 HA -0.02 0.06 0.37 -0.75 4.63 4.28 1iwaM1 ASP 72 HB2 0.17 0.07 0.12 -0.04 2.71 3.02 1iwaM1 ASP 72 HB3 0.14 -0.05 -0.02 -0.04 2.70 2.74 1iwaM1 LEU 73 H -0.15 0.61 -0.07 -0.55 8.37 8.22 1iwaM1 LEU 73 HA -0.23 0.01 0.42 -0.75 4.35 3.79 1iwaM1 LEU 73 HB2 0.01 0.36 0.21 -0.04 1.64 2.18 1iwaM1 LEU 73 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.58 1iwaM1 LEU 73 HG -0.20 -0.01 0.08 -0.04 1.64 1.48 1iwaM1 LEU 73 HD13 -1.13 -0.02 0.05 -0.04 0.93 -0.21 1iwaM1 LEU 73 HD23 -0.08 -0.02 0.08 -0.04 0.89 0.82 1iwaM1 LEU 74 H -0.06 0.47 -0.65 -0.55 8.37 7.58 1iwaM1 LEU 74 HA 0.01 0.10 0.68 -0.75 4.35 4.38 1iwaM1 LEU 74 HB2 -0.07 0.16 0.08 -0.04 1.64 1.77 1iwaM1 LEU 74 HB3 -0.00 -0.05 0.15 -0.04 1.64 1.70 1iwaM1 LEU 74 HG 0.04 -0.07 -0.03 -0.04 1.64 1.54 1iwaM1 LEU 74 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 1iwaM1 LEU 74 HD23 0.15 0.01 -0.07 -0.04 0.89 0.94 1iwaM1 THR 75 H -0.02 0.64 -0.08 -0.55 8.28 8.28 1iwaM1 THR 75 HA 0.06 0.18 0.86 -0.75 4.39 4.74 1iwaM1 THR 75 HB 0.33 -0.07 0.06 -0.04 4.32 4.60 1iwaM1 THR 75 HG23 0.02 0.03 -0.18 -0.04 1.22 1.05 1iwaM1 ALA 76 H -0.01 0.20 0.05 -0.55 8.40 8.09 1iwaM1 ALA 76 HA -0.13 0.15 0.61 -0.75 4.34 4.22 1iwaM1 ALA 76 HB3 -0.35 0.02 0.14 -0.04 1.41 1.18 1iwaM1 ALA 77 H -0.04 0.66 -0.33 -0.55 8.40 8.15 1iwaM1 ALA 77 HA 0.07 0.03 0.32 -0.75 4.34 4.00 1iwaM1 ALA 77 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 1iwaM1 ASP 78 H -0.06 0.13 -0.18 -0.55 8.40 7.74 1iwaM1 ASP 78 HA -0.06 0.11 0.32 -0.75 4.63 4.24 1iwaM1 ASP 78 HB2 -0.07 -0.01 -0.05 -0.04 2.71 2.54 1iwaM1 ASP 78 HB3 -0.04 0.04 0.07 -0.04 2.70 2.73 1iwaM1 LEU 79 H -0.22 0.30 -0.69 -0.55 8.37 7.22 1iwaM1 LEU 79 HA -0.06 0.19 0.85 -0.75 4.35 4.57 1iwaM1 LEU 79 HB2 -0.14 -0.06 -0.05 -0.04 1.64 1.35 1iwaM1 LEU 79 HB3 -0.40 0.14 0.07 -0.04 1.64 1.40 1iwaM1 LEU 79 HG -0.11 -0.04 -0.01 -0.04 1.64 1.44 1iwaM1 LEU 79 HD13 -0.14 -0.01 -0.25 -0.04 0.93 0.49 1iwaM1 LEU 79 HD23 0.00 -0.01 0.08 -0.04 0.89 0.92 1iwaM1 TYR 80 H -0.14 0.18 0.10 -0.55 8.29 7.88 1iwaM1 TYR 80 HA -0.03 0.07 0.65 -0.75 4.56 4.49 1iwaM1 TYR 80 HB2 -0.01 -0.03 0.02 -0.04 3.06 3.00 1iwaM1 TYR 80 HB3 -0.02 0.03 -0.00 -0.04 2.98 2.94 1iwaM1 TYR 80 HD2 -0.03 0.00 -0.19 -0.04 7.15 6.89 1iwaM1 TYR 80 HE2 -0.02 -0.07 -0.06 -0.04 6.85 6.66 1iwaM1 ARG 81 H 0.03 0.45 -0.04 -0.55 8.46 8.34 1iwaM1 ARG 81 HA 0.17 -0.08 0.49 -0.75 4.34 4.17 1iwaM1 ARG 81 HB2 -0.14 0.06 0.01 -0.04 1.90 1.79 1iwaM1 ARG 81 HB3 -0.32 0.10 -0.12 -0.04 1.80 1.42 1iwaM1 ARG 81 HG2 0.13 -0.10 -0.04 -0.04 1.67 1.62 1iwaM1 ARG 81 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.62 1iwaM1 ARG 81 HD2 -0.90 0.04 -0.12 -0.04 3.22 2.20 1iwaM1 ARG 81 HD3 -0.12 -0.09 -0.06 -0.04 3.22 2.91 1iwaM1 ALA 82 H 0.15 0.02 0.19 -0.55 8.40 8.21 1iwaM1 ALA 82 HA -0.19 0.16 0.62 -0.75 4.34 4.18 1iwaM1 ALA 82 HB3 -0.38 0.03 0.08 -0.04 1.41 1.09 1iwaM1 LYS 83 H -0.27 0.37 0.28 -0.55 8.42 8.25 1iwaM1 LYS 83 HA 0.04 0.24 0.88 -0.75 4.32 4.72 1iwaM1 LYS 83 HB2 -0.17 -0.07 -0.21 -0.04 1.87 1.38 1iwaM1 LYS 83 HB3 -0.13 0.15 -0.14 -0.04 1.79 1.63 1iwaM1 LYS 83 HG2 -0.69 -0.06 0.07 -0.04 1.46 0.75 1iwaM1 LYS 83 HG3 -0.97 -0.08 -0.07 -0.04 1.46 0.30 1iwaM1 LYS 83 HD2 -0.20 0.03 -0.16 -0.04 1.69 1.32 1iwaM1 LYS 83 HD3 -0.21 0.22 -0.43 -0.04 1.68 1.23 1iwaM1 LYS 83 HE2 -0.36 -0.12 -0.05 -0.04 2.99 2.41 1iwaM1 LYS 83 HE3 -0.16 -0.13 -0.03 -0.04 2.99 2.62 1iwaM1 ALA 84 H 0.19 0.63 0.24 -0.55 8.40 8.91 1iwaM1 ALA 84 HA 0.22 0.19 0.77 -0.75 4.34 4.77 1iwaM1 ALA 84 HB3 0.33 0.00 0.03 -0.04 1.41 1.74 1iwaM1 TYR 85 H 0.13 0.52 0.35 -0.55 8.29 8.75 1iwaM1 TYR 85 HA -0.18 0.15 0.77 -0.75 4.56 4.54 1iwaM1 TYR 85 HB2 0.04 0.07 0.11 -0.04 3.06 3.24 1iwaM1 TYR 85 HB3 0.07 -0.01 -0.08 -0.04 2.98 2.92 1iwaM1 TYR 85 HD2 0.08 0.10 -0.03 -0.04 7.15 7.26 1iwaM1 TYR 85 HE2 0.13 -0.02 -0.29 -0.04 6.85 6.63 1iwaM1 LYS 86 H 0.10 0.26 0.17 -0.55 8.42 8.39 1iwaM1 LYS 86 HA 0.26 0.13 0.65 -0.75 4.32 4.60 1iwaM1 LYS 86 HB2 -0.15 0.15 -0.24 -0.04 1.87 1.59 1iwaM1 LYS 86 HB3 -0.19 -0.12 0.04 -0.04 1.79 1.49 1iwaM1 LYS 86 HG2 0.14 -0.01 -0.14 -0.04 1.46 1.41 1iwaM1 LYS 86 HG3 0.06 0.06 0.08 -0.04 1.46 1.62 1iwaM1 LYS 86 HD2 -0.22 0.04 -0.03 -0.04 1.69 1.44 1iwaM1 LYS 86 HD3 -0.70 -0.05 -0.07 -0.04 1.68 0.82 1iwaM1 LYS 86 HE2 0.10 -0.01 -0.08 -0.04 2.99 2.95 1iwaM1 LYS 86 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1iwaM1 VAL 87 H 0.26 0.27 0.14 -0.55 8.24 8.36 1iwaM1 VAL 87 HA 0.20 0.34 0.95 -0.75 4.13 4.86 1iwaM1 VAL 87 HB -0.03 -0.04 0.03 -0.04 2.12 2.03 1iwaM1 VAL 87 HG13 -0.05 -0.01 -0.28 -0.04 0.97 0.59 1iwaM1 VAL 87 HG23 -0.02 -0.03 -0.27 -0.04 0.95 0.59 1iwaM1 ASP 88 H 0.27 0.63 0.30 -0.55 8.40 9.05 1iwaM1 ASP 88 HA 0.21 0.15 0.92 -0.75 4.63 5.16 1iwaM1 ASP 88 HB2 0.33 -0.01 0.04 -0.04 2.71 3.03 1iwaM1 ASP 88 HB3 0.22 0.07 0.08 -0.04 2.70 3.03 1iwaM1 GLN 89 H 0.13 0.12 0.16 -0.55 8.47 8.34 1iwaM1 GLN 89 HA -0.43 0.19 0.74 -0.75 4.36 4.10 1iwaM1 GLN 89 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.12 1iwaM1 GLN 89 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.90 1iwaM1 GLN 89 HG2 -0.39 0.19 -0.05 -0.04 2.40 2.11 1iwaM1 GLN 89 HG3 -0.83 0.05 0.04 -0.04 2.39 1.61 1iwaM1 GLN 89 HE21 -0.07 -0.05 -0.07 -0.04 6.97 6.74 1iwaM1 GLN 89 HE22 -0.11 0.13 -0.24 -0.04 7.69 7.43 1iwaM1 VAL 90 H -0.47 0.73 0.26 -0.55 8.24 8.21 1iwaM1 VAL 90 HA -0.29 0.06 0.42 -0.75 4.13 3.57 1iwaM1 VAL 90 HB -0.34 0.04 0.12 -0.04 2.12 1.90 1iwaM1 VAL 90 HG13 -0.22 -0.04 -0.09 -0.04 0.97 0.57 1iwaM1 VAL 90 HG23 -1.02 0.02 -0.31 -0.04 0.95 -0.40 1iwaM1 PRO 91 HA -0.08 0.05 0.38 -0.51 4.44 4.28 1iwaM1 PRO 91 HB2 -0.27 -0.05 0.15 -0.04 2.28 2.07 1iwaM1 PRO 91 HB3 -0.21 0.03 0.10 -0.04 2.02 1.91 1iwaM1 PRO 91 HG2 -1.27 0.09 0.06 -0.04 2.03 0.87 1iwaM1 PRO 91 HG3 -0.25 0.01 0.12 -0.04 2.03 1.87 1iwaM1 PRO 91 HD2 -0.14 0.03 0.17 -0.04 3.68 3.70 1iwaM1 PRO 91 HD3 0.11 0.18 0.23 -0.04 3.65 4.13 1iwaM1 ASN 92 H -0.14 0.07 -0.21 -0.55 8.53 7.71 1iwaM1 ASN 92 HA -0.08 0.27 1.06 -0.75 4.76 5.26 1iwaM1 ASN 92 HB2 -0.08 -0.02 0.07 -0.04 2.88 2.82 1iwaM1 ASN 92 HB3 -0.05 -0.01 0.23 -0.04 2.79 2.91 1iwaM1 ASN 92 HD21 -0.04 -0.00 -0.04 -0.04 7.03 6.91 1iwaM1 ASN 92 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.62 1iwaM1 ASN 93 H -0.15 0.59 -0.21 -0.55 8.53 8.21 1iwaM1 ASN 93 HA -0.09 0.18 0.73 -0.75 4.76 4.83 1iwaM1 ASN 93 HB2 -0.10 0.08 -0.19 -0.04 2.88 2.63 1iwaM1 ASN 93 HB3 -0.17 -0.03 0.16 -0.04 2.79 2.72 1iwaM1 ASN 93 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 1iwaM1 ASN 93 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.63 1iwaM1 PRO 94 HA -0.23 0.11 0.42 -0.51 4.44 4.24 1iwaM1 PRO 94 HB2 -0.04 0.03 0.10 -0.04 2.28 2.33 1iwaM1 PRO 94 HB3 -0.06 0.03 0.12 -0.04 2.02 2.06 1iwaM1 PRO 94 HG2 -0.05 0.03 -0.01 -0.04 2.03 1.96 1iwaM1 PRO 94 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 1iwaM1 PRO 94 HD2 -0.07 0.14 0.08 -0.04 3.68 3.80 1iwaM1 PRO 94 HD3 -0.07 0.15 -0.01 -0.04 3.65 3.67 1iwaM1 GLU 95 H -0.13 -0.06 -0.97 -0.55 8.60 6.89 1iwaM1 GLU 95 HA -0.01 0.18 0.82 -0.75 4.29 4.54 1iwaM1 GLU 95 HB2 -0.05 -0.04 -0.01 -0.04 2.09 1.95 1iwaM1 GLU 95 HB3 -0.01 0.03 0.04 -0.04 1.99 2.02 1iwaM1 GLU 95 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.28 1iwaM1 GLU 95 HG3 -0.03 -0.07 -0.12 -0.04 2.34 2.08 1iwaM1 GLN 96 H -0.27 0.52 0.19 -0.55 8.47 8.36 1iwaM1 GLN 96 HA -0.07 0.43 1.09 -0.75 4.36 5.06 1iwaM1 GLN 96 HB2 -0.27 -0.07 0.10 -0.04 2.15 1.87 1iwaM1 GLN 96 HB3 -0.21 0.00 -0.02 -0.04 2.02 1.74 1iwaM1 GLN 96 HG2 -0.05 0.11 -0.19 -0.04 2.40 2.22 1iwaM1 GLN 96 HG3 -0.09 -0.14 -0.16 -0.04 2.39 1.95 1iwaM1 GLN 96 HE21 0.01 -0.05 -0.17 -0.04 6.97 6.72 1iwaM1 GLN 96 HE22 0.01 0.04 -0.10 -0.04 7.69 7.60 1iwaM1 TYR 97 H -0.01 0.62 0.38 -0.55 8.29 8.73 1iwaM1 TYR 97 HA -0.18 0.12 1.07 -0.75 4.56 4.81 1iwaM1 TYR 97 HB2 -0.06 -0.04 0.04 -0.04 3.06 2.96 1iwaM1 TYR 97 HB3 -0.03 -0.02 -0.10 -0.04 2.98 2.79 1iwaM1 TYR 97 HD2 -0.04 0.05 -0.37 -0.04 7.15 6.74 1iwaM1 TYR 97 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.69 1iwaM1 PHE 98 H 0.10 0.68 0.30 -0.55 8.34 8.87 1iwaM1 PHE 98 HA -0.05 0.37 1.01 -0.75 4.62 5.20 1iwaM1 PHE 98 HB2 0.12 -0.03 0.13 -0.04 3.15 3.33 1iwaM1 PHE 98 HB3 -0.17 -0.02 -0.04 -0.04 3.06 2.79 1iwaM1 PHE 98 HD2 0.07 0.09 -0.11 -0.04 7.28 7.29 1iwaM1 PHE 98 HE2 0.17 0.02 -0.06 -0.04 7.38 7.46 1iwaM1 PHE 98 HZ 0.22 0.00 -0.06 -0.04 7.32 7.44 1iwaM1 ALA 99 H 0.12 0.59 0.40 -0.55 8.40 8.96 1iwaM1 ALA 99 HA 0.18 0.36 1.24 -0.75 4.34 5.37 1iwaM1 ALA 99 HB3 0.09 -0.02 0.07 -0.04 1.41 1.51 1iwaM1 TYR 100 H 0.24 0.54 0.37 -0.55 8.29 8.89 1iwaM1 TYR 100 HA 0.08 0.28 0.98 -0.75 4.56 5.15 1iwaM1 TYR 100 HB2 -0.79 -0.08 0.17 -0.04 3.06 2.31 1iwaM1 TYR 100 HB3 -0.36 0.03 -0.00 -0.04 2.98 2.60 1iwaM1 TYR 100 HD2 0.15 0.03 -0.12 -0.04 7.15 7.17 1iwaM1 TYR 100 HE2 -0.16 0.04 -0.14 -0.04 6.85 6.55 1iwaM1 ILE 101 H 0.32 0.58 0.43 -0.55 8.25 9.02 1iwaM1 ILE 101 HA 0.26 0.21 1.08 -0.75 4.18 4.99 1iwaM1 ILE 101 HB 0.38 -0.01 0.03 -0.04 1.89 2.25 1iwaM1 ILE 101 HG12 0.15 -0.01 -0.24 -0.04 1.49 1.35 1iwaM1 ILE 101 HG13 0.26 -0.04 -0.52 -0.04 1.21 0.87 1iwaM1 ILE 101 HG23 -0.19 0.01 -0.27 -0.04 0.93 0.44 1iwaM1 ILE 101 HD13 0.21 -0.00 -0.15 -0.04 0.88 0.90 1iwaM1 ALA 102 H 0.03 0.56 0.28 -0.55 8.40 8.73 1iwaM1 ALA 102 HA 0.17 0.25 1.06 -0.75 4.34 5.06 1iwaM1 ALA 102 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.22 1iwaM1 TYR 103 H 0.29 0.53 0.32 -0.55 8.29 8.88 1iwaM1 TYR 103 HA 0.07 0.18 0.95 -0.75 4.56 5.00 1iwaM1 TYR 103 HB2 0.31 -0.06 0.15 -0.04 3.06 3.42 1iwaM1 TYR 103 HB3 0.23 0.08 0.04 -0.04 2.98 3.29 1iwaM1 TYR 103 HD2 0.11 0.18 -0.04 -0.04 7.15 7.35 1iwaM1 TYR 103 HE2 0.15 0.10 -0.16 -0.04 6.85 6.89 1iwaM1 GLU 104 H 0.11 0.28 0.10 -0.55 8.60 8.54 1iwaM1 GLU 104 HA 0.12 -0.02 0.50 -0.75 4.29 4.13 1iwaM1 GLU 104 HB2 0.08 0.14 0.13 -0.04 2.09 2.40 1iwaM1 GLU 104 HB3 0.10 0.12 0.17 -0.04 1.99 2.34 1iwaM1 GLU 104 HG2 0.14 0.13 -0.05 -0.04 2.34 2.52 1iwaM1 GLU 104 HG3 0.11 -0.22 -0.25 -0.04 2.34 1.94 1iwaM1 LEU 105 H 0.10 0.10 0.14 -0.55 8.37 8.17 1iwaM1 LEU 105 HA 0.16 0.11 0.41 -0.75 4.35 4.28 1iwaM1 LEU 105 HB2 0.08 0.06 0.18 -0.04 1.64 1.92 1iwaM1 LEU 105 HB3 0.08 -0.06 0.07 -0.04 1.64 1.69 1iwaM1 LEU 105 HG 0.07 0.10 0.07 -0.04 1.64 1.83 1iwaM1 LEU 105 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.89 1iwaM1 LEU 105 HD23 0.10 0.00 -0.06 -0.04 0.89 0.89 1iwaM1 ASP 106 H 0.08 0.04 -0.16 -0.55 8.40 7.81 1iwaM1 ASP 106 HA 0.04 0.11 0.32 -0.75 4.63 4.35 1iwaM1 ASP 106 HB2 0.14 -0.01 -0.03 -0.04 2.71 2.77 1iwaM1 ASP 106 HB3 0.06 0.04 0.04 -0.04 2.70 2.80 1iwaM1 LEU 107 H -0.11 0.36 -0.62 -0.55 8.37 7.44 1iwaM1 LEU 107 HA -0.29 0.05 0.46 -0.75 4.35 3.82 1iwaM1 LEU 107 HB2 -0.96 0.10 0.05 -0.04 1.64 0.79 1iwaM1 LEU 107 HB3 -0.62 -0.00 0.07 -0.04 1.64 1.04 1iwaM1 LEU 107 HG -0.05 -0.10 0.06 -0.04 1.64 1.50 1iwaM1 LEU 107 HD13 -0.02 0.04 0.08 -0.04 0.93 0.99 1iwaM1 LEU 107 HD23 -0.13 0.02 0.04 -0.04 0.89 0.78 1iwaM1 PHE 108 H -0.08 0.43 -0.17 -0.55 8.34 7.97 1iwaM1 PHE 108 HA -0.05 0.16 0.86 -0.75 4.62 4.83 1iwaM1 PHE 108 HB2 -0.33 0.04 -0.04 -0.04 3.15 2.78 1iwaM1 PHE 108 HB3 -0.07 -0.04 -0.06 -0.04 3.06 2.84 1iwaM1 PHE 108 HD2 -0.20 0.06 -0.03 -0.04 7.28 7.08 1iwaM1 PHE 108 HE2 -0.13 0.01 -0.08 -0.04 7.38 7.14 1iwaM1 PHE 108 HZ -0.30 -0.00 -0.04 -0.04 7.32 6.93 1iwaM1 GLU 109 H 0.16 0.08 0.10 -0.55 8.60 8.39 1iwaM1 GLU 109 HA 0.06 0.12 0.64 -0.75 4.29 4.36 1iwaM1 GLU 109 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1iwaM1 GLU 109 HB3 0.06 -0.13 0.16 -0.04 1.99 2.04 1iwaM1 GLU 109 HG2 -0.01 -0.04 -0.21 -0.04 2.34 2.04 1iwaM1 GLU 109 HG3 -0.00 0.08 -0.06 -0.04 2.34 2.32 1iwaM1 GLU 110 H 0.06 0.14 0.15 -0.55 8.60 8.41 1iwaM1 GLU 110 HA 0.10 0.03 0.37 -0.75 4.29 4.03 1iwaM1 GLU 110 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.10 1iwaM1 GLU 110 HB3 -0.09 0.07 0.08 -0.04 1.99 2.01 1iwaM1 GLU 110 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 1iwaM1 GLU 110 HG3 0.15 0.04 0.05 -0.04 2.34 2.53 1iwaM1 GLY 111 H -0.95 0.14 0.06 -0.55 8.43 7.14 1iwaM1 GLY 111 HA2 -2.29 0.03 0.17 -0.51 4.01 1.41 1iwaM1 GLY 111 HA3 -0.61 0.17 0.33 -0.51 4.01 3.39 1iwaM1 SER 112 H -0.14 0.40 -0.39 -0.55 8.46 7.78 1iwaM1 SER 112 HA -0.02 0.20 1.10 -0.75 4.49 5.02 1iwaM1 SER 112 HB2 -0.03 0.17 -0.09 -0.04 3.95 3.96 1iwaM1 SER 112 HB3 0.03 0.13 0.09 -0.04 3.93 4.14 1iwaM1 ILE 113 H 0.07 0.31 0.09 -0.55 8.25 8.17 1iwaM1 ILE 113 HA -0.20 0.13 0.41 -0.75 4.18 3.77 1iwaM1 ILE 113 HB -0.12 -0.04 0.04 -0.04 1.89 1.73 1iwaM1 ILE 113 HG12 0.17 0.06 -0.04 -0.04 1.49 1.64 1iwaM1 ILE 113 HG13 -0.07 0.07 -0.01 -0.04 1.21 1.16 1iwaM1 ILE 113 HG23 -0.78 -0.00 -0.07 -0.04 0.93 0.03 1iwaM1 ILE 113 HD13 -0.33 0.00 -0.06 -0.04 0.88 0.45 1iwaM1 ALA 114 H -0.02 0.12 -0.17 -0.55 8.40 7.78 1iwaM1 ALA 114 HA 0.01 0.07 0.38 -0.75 4.34 4.04 1iwaM1 ALA 114 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 1iwaM1 ASN 115 H 0.00 0.10 -0.31 -0.55 8.53 7.77 1iwaM1 ASN 115 HA 0.01 0.11 0.48 -0.75 4.76 4.61 1iwaM1 ASN 115 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 1iwaM1 ASN 115 HB3 0.09 0.15 0.14 -0.04 2.79 3.12 1iwaM1 ASN 115 HD21 -0.02 0.12 0.05 -0.04 7.03 7.14 1iwaM1 ASN 115 HD22 0.00 -0.05 0.04 -0.04 7.74 7.69 1iwaM1 LEU 116 H -0.02 0.42 -0.13 -0.55 8.37 8.10 1iwaM1 LEU 116 HA 0.10 0.08 0.39 -0.75 4.35 4.16 1iwaM1 LEU 116 HB2 -0.00 0.07 0.07 -0.04 1.64 1.74 1iwaM1 LEU 116 HB3 -0.40 -0.00 0.15 -0.04 1.64 1.35 1iwaM1 LEU 116 HG -0.40 -0.02 -0.25 -0.04 1.64 0.92 1iwaM1 LEU 116 HD13 -0.53 0.00 -0.03 -0.04 0.93 0.33 1iwaM1 LEU 116 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.49 1iwaM1 THR 117 H -0.41 0.57 -0.13 -0.55 8.28 7.77 1iwaM1 THR 117 HA -0.34 0.00 0.31 -0.75 4.39 3.60 1iwaM1 THR 117 HB -0.16 -0.03 -0.07 -0.04 4.32 4.02 1iwaM1 THR 117 HG23 -1.49 -0.00 -0.01 -0.04 1.22 -0.32 1iwaM1 ALA 118 H -0.06 0.44 -0.32 -0.55 8.40 7.92 1iwaM1 ALA 118 HA 0.01 -0.02 0.35 -0.75 4.34 3.92 1iwaM1 ALA 118 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1iwaM1 SER 119 H 0.03 0.42 -0.25 -0.55 8.46 8.11 1iwaM1 SER 119 HA 0.03 0.08 0.55 -0.75 4.49 4.39 1iwaM1 SER 119 HB2 0.17 -0.01 0.20 -0.04 3.95 4.28 1iwaM1 SER 119 HB3 0.04 0.15 0.07 -0.04 3.93 4.15 1iwaM1 ILE 120 H 0.04 0.46 0.09 -0.55 8.25 8.30 1iwaM1 ILE 120 HA 0.12 0.09 0.36 -0.75 4.18 3.99 1iwaM1 ILE 120 HB 0.12 -0.04 0.00 -0.04 1.89 1.93 1iwaM1 ILE 120 HG12 -0.02 0.29 0.15 -0.04 1.49 1.86 1iwaM1 ILE 120 HG13 -0.08 -0.10 -0.07 -0.04 1.21 0.92 1iwaM1 ILE 120 HG23 0.20 -0.03 -0.10 -0.04 0.93 0.96 1iwaM1 ILE 120 HD13 -0.49 0.00 -0.07 -0.04 0.88 0.28 1iwaM1 ILE 121 H 0.12 0.66 -0.17 -0.55 8.25 8.31 1iwaM1 ILE 121 HA 0.48 0.16 0.92 -0.75 4.18 4.98 1iwaM1 ILE 121 HB -0.04 -0.05 0.08 -0.04 1.89 1.84 1iwaM1 ILE 121 HG12 0.07 0.10 -0.02 -0.04 1.49 1.59 1iwaM1 ILE 121 HG13 0.05 0.07 -0.40 -0.04 1.21 0.89 1iwaM1 ILE 121 HG23 0.38 -0.02 -0.24 -0.04 0.93 1.01 1iwaM1 ILE 121 HD13 0.05 -0.04 -0.09 -0.04 0.88 0.75 1iwaM1 GLY 122 H 0.11 0.34 -0.27 -0.55 8.43 8.07 1iwaM1 GLY 122 HA2 0.06 -0.06 0.39 -0.51 4.01 3.89 1iwaM1 GLY 122 HA3 0.06 0.31 0.43 -0.51 4.01 4.29 1iwaM1 ASN 123 H 0.10 0.05 -0.08 -0.55 8.53 8.05 1iwaM1 ASN 123 HA 0.11 0.25 0.96 -0.75 4.76 5.33 1iwaM1 ASN 123 HB2 0.05 0.12 0.01 -0.04 2.88 3.01 1iwaM1 ASN 123 HB3 0.09 -0.07 -0.06 -0.04 2.79 2.71 1iwaM1 ASN 123 HD21 0.05 -0.02 -0.07 -0.04 7.03 6.94 1iwaM1 ASN 123 HD22 0.05 0.11 -0.04 -0.04 7.74 7.81 1iwaM1 VAL 124 H 0.03 0.17 -0.03 -0.55 8.24 7.86 1iwaM1 VAL 124 HA -0.12 0.00 0.23 -0.75 4.13 3.49 1iwaM1 VAL 124 HB -0.40 -0.03 -0.00 -0.04 2.12 1.64 1iwaM1 VAL 124 HG13 -0.22 0.04 -0.04 -0.04 0.97 0.71 1iwaM1 VAL 124 HG23 -0.18 0.01 -0.11 -0.04 0.95 0.63 1iwaM1 PHE 125 H 0.39 0.13 -0.58 -0.55 8.34 7.73 1iwaM1 PHE 125 HA 0.08 0.10 0.45 -0.75 4.62 4.49 1iwaM1 PHE 125 HB2 0.10 0.06 -0.05 -0.04 3.15 3.22 1iwaM1 PHE 125 HB3 0.19 0.00 0.08 -0.04 3.06 3.29 1iwaM1 PHE 125 HD2 -0.17 0.01 0.01 -0.04 7.28 7.08 1iwaM1 PHE 125 HE2 0.06 0.13 0.05 -0.04 7.38 7.58 1iwaM1 PHE 125 HZ 0.20 -0.12 -0.00 -0.04 7.32 7.35 1iwaM1 GLY 126 H 0.20 0.58 -0.23 -0.55 8.43 8.43 1iwaM1 GLY 126 HA2 0.15 0.22 0.82 -0.51 4.01 4.68 1iwaM1 GLY 126 HA3 0.13 -0.03 0.28 -0.51 4.01 3.87 1iwaM1 PHE 127 H 0.23 0.32 -0.25 -0.55 8.34 8.08 1iwaM1 PHE 127 HA -0.00 -0.03 0.44 -0.75 4.62 4.28 1iwaM1 PHE 127 HB2 -0.06 0.10 0.07 -0.04 3.15 3.22 1iwaM1 PHE 127 HB3 -0.06 -0.01 0.07 -0.04 3.06 3.01 1iwaM1 PHE 127 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.12 1iwaM1 PHE 127 HE2 0.08 -0.02 -0.03 -0.04 7.38 7.37 1iwaM1 PHE 127 HZ 0.31 -0.01 -0.01 -0.04 7.32 7.57 1iwaM1 LYS 128 H -0.33 0.11 0.19 -0.55 8.42 7.83 1iwaM1 LYS 128 HA -0.08 0.16 0.27 -0.75 4.32 3.92 1iwaM1 LYS 128 HB2 -0.32 -0.10 0.13 -0.04 1.87 1.54 1iwaM1 LYS 128 HB3 -0.14 0.02 -0.04 -0.04 1.79 1.58 1iwaM1 LYS 128 HG2 -0.09 0.05 0.06 -0.04 1.46 1.44 1iwaM1 LYS 128 HG3 -0.15 0.03 0.12 -0.04 1.46 1.42 1iwaM1 LYS 128 HD2 -0.16 -0.04 0.03 -0.04 1.69 1.48 1iwaM1 LYS 128 HD3 -0.11 -0.00 0.01 -0.04 1.68 1.53 1iwaM1 LYS 128 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 1iwaM1 LYS 128 HE3 -0.10 0.01 0.03 -0.04 2.99 2.90 1iwaM1 ALA 129 H -0.42 0.01 -0.22 -0.55 8.40 7.23 1iwaM1 ALA 129 HA -0.04 0.08 0.34 -0.75 4.34 3.97 1iwaM1 ALA 129 HB3 0.09 -0.02 0.01 -0.04 1.41 1.46 1iwaM1 VAL 130 H 0.12 0.44 -0.50 -0.55 8.24 7.75 1iwaM1 VAL 130 HA 0.04 -0.02 0.88 -0.75 4.13 4.28 1iwaM1 VAL 130 HB 0.07 0.14 0.05 -0.04 2.12 2.34 1iwaM1 VAL 130 HG13 -0.03 -0.05 -0.24 -0.04 0.97 0.62 1iwaM1 VAL 130 HG23 0.04 -0.05 -0.14 -0.04 0.95 0.76 1iwaM1 LYS 131 H 0.03 0.16 0.17 -0.55 8.42 8.22 1iwaM1 LYS 131 HA 0.02 0.05 0.39 -0.75 4.32 4.03 1iwaM1 LYS 131 HB2 0.01 -0.09 0.01 -0.04 1.87 1.77 1iwaM1 LYS 131 HB3 0.03 0.22 -0.02 -0.04 1.79 1.98 1iwaM1 LYS 131 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.25 1iwaM1 LYS 131 HG3 0.01 -0.05 0.04 -0.04 1.46 1.41 1iwaM1 LYS 131 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1iwaM1 LYS 131 HD3 0.02 0.09 -0.08 -0.04 1.68 1.67 1iwaM1 LYS 131 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1iwaM1 LYS 131 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1iwaM1 ALA 132 H 0.07 0.36 -0.01 -0.55 8.40 8.27 1iwaM1 ALA 132 HA 0.32 0.11 0.58 -0.75 4.34 4.60 1iwaM1 ALA 132 HB3 0.13 0.02 -0.10 -0.04 1.41 1.43 1iwaM1 LEU 133 H 0.40 0.20 0.25 -0.55 8.37 8.67 1iwaM1 LEU 133 HA -0.02 0.32 0.92 -0.75 4.35 4.81 1iwaM1 LEU 133 HB2 -0.19 0.03 -0.23 -0.04 1.64 1.21 1iwaM1 LEU 133 HB3 -0.41 -0.00 0.02 -0.04 1.64 1.20 1iwaM1 LEU 133 HG -0.58 -0.03 -0.26 -0.04 1.64 0.73 1iwaM1 LEU 133 HD13 -0.34 0.01 -0.11 -0.04 0.93 0.45 1iwaM1 LEU 133 HD23 -1.02 0.00 -0.23 -0.04 0.89 -0.40 1iwaM1 ARG 134 H 0.09 0.30 0.23 -0.55 8.46 8.53 1iwaM1 ARG 134 HA 0.30 0.39 0.98 -0.75 4.34 5.25 1iwaM1 ARG 134 HB2 0.12 0.02 -0.64 -0.04 1.90 1.36 1iwaM1 ARG 134 HB3 0.13 -0.05 -0.07 -0.04 1.80 1.76 1iwaM1 ARG 134 HG2 0.12 -0.01 -0.60 -0.04 1.67 1.14 1iwaM1 ARG 134 HG3 0.14 -0.06 -0.75 -0.04 1.67 0.95 1iwaM1 ARG 134 HD2 0.13 0.14 -0.45 -0.04 3.22 3.00 1iwaM1 ARG 134 HD3 0.13 -0.09 -0.27 -0.04 3.22 2.95 1iwaM1 LEU 135 H 0.37 0.53 0.31 -0.55 8.37 9.04 1iwaM1 LEU 135 HA -0.35 0.08 0.64 -0.75 4.35 3.97 1iwaM1 LEU 135 HB2 0.27 0.06 0.08 -0.04 1.64 2.02 1iwaM1 LEU 135 HB3 0.07 -0.05 0.25 -0.04 1.64 1.86 1iwaM1 LEU 135 HG -0.21 -0.07 -0.27 -0.04 1.64 1.05 1iwaM1 LEU 135 HD13 -0.63 0.04 -0.06 -0.04 0.93 0.24 1iwaM1 LEU 135 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 1iwaM1 GLU 136 H -0.20 0.65 0.51 -0.55 8.60 9.01 1iwaM1 GLU 136 HA -0.01 0.02 0.71 -0.75 4.29 4.25 1iwaM1 GLU 136 HB2 -0.39 0.07 0.08 -0.04 2.09 1.81 1iwaM1 GLU 136 HB3 -0.11 -0.02 0.00 -0.04 1.99 1.82 1iwaM1 GLU 136 HG2 0.05 0.10 -0.10 -0.04 2.34 2.35 1iwaM1 GLU 136 HG3 0.06 -0.03 -0.08 -0.04 2.34 2.24 1iwaM1 ASP 137 H -0.20 0.37 0.28 -0.55 8.40 8.30 1iwaM1 ASP 137 HA -0.06 0.09 0.49 -0.75 4.63 4.40 1iwaM1 ASP 137 HB2 0.09 0.24 -0.28 -0.04 2.71 2.72 1iwaM1 ASP 137 HB3 0.02 -0.10 -0.09 -0.04 2.70 2.49 1iwaM1 MET 138 H 0.02 0.31 0.16 -0.55 8.47 8.41 1iwaM1 MET 138 HA -0.08 0.22 0.86 -0.75 4.52 4.76 1iwaM1 MET 138 HB2 -0.09 -0.05 -0.04 -0.04 2.15 1.93 1iwaM1 MET 138 HB3 -0.11 0.11 -0.01 -0.04 2.03 1.98 1iwaM1 MET 138 HG2 -0.10 0.08 -0.05 -0.04 2.63 2.51 1iwaM1 MET 138 HG3 -0.13 -0.11 -0.32 -0.04 2.56 1.96 1iwaM1 MET 138 HE3 0.47 -0.01 -0.13 -0.04 2.10 2.38 1iwaM1 ARG 139 H -0.52 0.64 0.18 -0.55 8.46 8.20 1iwaM1 ARG 139 HA -0.26 0.18 0.81 -0.75 4.34 4.31 1iwaM1 ARG 139 HB2 -1.26 -0.07 -0.08 -0.04 1.90 0.45 1iwaM1 ARG 139 HB3 -0.56 -0.10 0.20 -0.04 1.80 1.30 1iwaM1 ARG 139 HG2 -0.12 0.16 0.01 -0.04 1.67 1.68 1iwaM1 ARG 139 HG3 -0.12 -0.05 -0.01 -0.04 1.67 1.45 1iwaM1 ARG 139 HD2 -0.18 0.10 -0.86 -0.04 3.22 2.24 1iwaM1 ARG 139 HD3 -0.11 -0.04 -0.13 -0.04 3.22 2.90 1iwaM1 LEU 140 H -0.26 0.23 -0.01 -0.55 8.37 7.78 1iwaM1 LEU 140 HA -0.11 0.11 0.67 -0.75 4.35 4.26 1iwaM1 LEU 140 HB2 -0.28 0.06 0.06 -0.04 1.64 1.44 1iwaM1 LEU 140 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.54 1iwaM1 LEU 140 HG -0.15 -0.12 -0.24 -0.04 1.64 1.10 1iwaM1 LEU 140 HD13 -0.12 0.01 -0.11 -0.04 0.93 0.67 1iwaM1 LEU 140 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1iwaM1 PRO 141 HA -0.04 0.06 0.49 -0.51 4.44 4.44 1iwaM1 PRO 141 HB2 0.04 -0.19 0.07 -0.04 2.28 2.17 1iwaM1 PRO 141 HB3 -0.00 0.22 -0.14 -0.04 2.02 2.06 1iwaM1 PRO 141 HG2 0.13 -0.18 0.03 -0.04 2.03 1.97 1iwaM1 PRO 141 HG3 -0.01 0.23 -0.26 -0.04 2.03 1.94 1iwaM1 PRO 141 HD2 -0.04 -0.01 0.22 -0.04 3.68 3.81 1iwaM1 PRO 141 HD3 -0.08 0.41 0.28 -0.04 3.65 4.21 1iwaM1 LEU 142 H -0.01 0.22 0.24 -0.55 8.37 8.28 1iwaM1 LEU 142 HA 0.01 0.15 0.40 -0.75 4.35 4.15 1iwaM1 LEU 142 HB2 -0.00 0.02 0.22 -0.04 1.64 1.84 1iwaM1 LEU 142 HB3 0.02 -0.01 0.10 -0.04 1.64 1.71 1iwaM1 LEU 142 HG 0.03 0.05 -0.02 -0.04 1.64 1.67 1iwaM1 LEU 142 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1iwaM1 LEU 142 HD23 0.02 0.00 0.04 -0.04 0.89 0.90 1iwaM1 ALA 143 H 0.05 0.13 -0.10 -0.55 8.40 7.93 1iwaM1 ALA 143 HA 0.06 0.12 0.39 -0.75 4.34 4.16 1iwaM1 ALA 143 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 1iwaM1 TYR 144 H 0.18 0.22 -0.56 -0.55 8.29 7.58 1iwaM1 TYR 144 HA 0.08 0.10 0.64 -0.75 4.56 4.63 1iwaM1 TYR 144 HB2 0.03 -0.02 0.01 -0.04 3.06 3.04 1iwaM1 TYR 144 HB3 -0.01 0.15 0.02 -0.04 2.98 3.11 1iwaM1 TYR 144 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 1iwaM1 TYR 144 HE2 -0.06 -0.00 -0.21 -0.04 6.85 6.54 1iwaM1 LEU 145 H 0.09 0.50 -0.06 -0.55 8.37 8.36 1iwaM1 LEU 145 HA 0.03 -0.00 0.35 -0.75 4.35 3.97 1iwaM1 LEU 145 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 1iwaM1 LEU 145 HB3 0.10 0.07 -0.15 -0.04 1.64 1.62 1iwaM1 LEU 145 HG 0.12 0.07 -0.07 -0.04 1.64 1.72 1iwaM1 LEU 145 HD13 -0.19 -0.03 -0.13 -0.04 0.93 0.54 1iwaM1 LEU 145 HD23 -0.30 -0.01 -0.15 -0.04 0.89 0.38 1iwaM1 LYS 146 H 0.08 0.20 -0.44 -0.55 8.42 7.71 1iwaM1 LYS 146 HA 0.07 0.21 0.47 -0.75 4.32 4.31 1iwaM1 LYS 146 HB2 0.05 0.02 0.00 -0.04 1.87 1.90 1iwaM1 LYS 146 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 1iwaM1 LYS 146 HG2 0.06 0.14 0.04 -0.04 1.46 1.66 1iwaM1 LYS 146 HG3 0.04 -0.11 -0.01 -0.04 1.46 1.35 1iwaM1 LYS 146 HD2 0.06 0.16 0.02 -0.04 1.69 1.88 1iwaM1 LYS 146 HD3 0.05 -0.08 0.00 -0.04 1.68 1.61 1iwaM1 LYS 146 HE2 0.03 -0.10 0.00 -0.04 2.99 2.89 1iwaM1 LYS 146 HE3 0.03 0.03 0.05 -0.04 2.99 3.06 1iwaM1 THR 147 H 0.02 0.32 -0.44 -0.55 8.28 7.63 1iwaM1 THR 147 HA -0.08 0.11 0.54 -0.75 4.39 4.21 1iwaM1 THR 147 HB -0.21 -0.09 0.10 -0.04 4.32 4.08 1iwaM1 THR 147 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 1iwaM1 PHE 148 H 0.15 0.35 -0.51 -0.55 8.34 7.77 1iwaM1 PHE 148 HA -0.07 0.07 0.91 -0.75 4.62 4.78 1iwaM1 PHE 148 HB2 -0.06 0.17 0.07 -0.04 3.15 3.28 1iwaM1 PHE 148 HB3 -0.05 0.16 0.05 -0.04 3.06 3.19 1iwaM1 PHE 148 HD2 -0.25 0.18 -0.10 -0.04 7.28 7.07 1iwaM1 PHE 148 HE2 -1.05 -0.06 -0.28 -0.04 7.38 5.94 1iwaM1 PHE 148 HZ -0.24 -0.01 -0.29 -0.04 7.32 6.74 1iwaM1 GLN 149 H 0.11 0.07 0.15 -0.55 8.47 8.26 1iwaM1 GLN 149 HA 0.03 0.08 0.48 -0.75 4.36 4.20 1iwaM1 GLN 149 HB2 0.02 -0.11 0.09 -0.04 2.15 2.11 1iwaM1 GLN 149 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 1iwaM1 GLN 149 HG2 0.02 0.37 -0.43 -0.04 2.40 2.31 1iwaM1 GLN 149 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.26 1iwaM1 GLN 149 HE21 0.02 0.11 -0.16 -0.04 6.97 6.90 1iwaM1 GLN 149 HE22 0.01 0.32 -0.09 -0.04 7.69 7.89 1iwaM1 GLY 150 H 0.08 0.24 -0.07 -0.55 8.43 8.14 1iwaM1 GLY 150 HA2 -0.01 0.27 0.35 -0.51 4.01 4.11 1iwaM1 GLY 150 HA3 -0.00 0.07 0.61 -0.51 4.01 4.18 1iwaM1 PRO 151 HA -0.04 -0.05 -0.02 -0.51 4.44 3.83 1iwaM1 PRO 151 HB2 -0.06 -0.10 -0.14 -0.04 2.28 1.95 1iwaM1 PRO 151 HB3 -0.05 -0.11 -0.06 -0.04 2.02 1.76 1iwaM1 PRO 151 HG2 -0.15 0.06 -0.61 -0.04 2.03 1.29 1iwaM1 PRO 151 HG3 -0.12 0.06 -0.05 -0.04 2.03 1.88 1iwaM1 PRO 151 HD2 -0.11 -0.00 0.09 -0.04 3.68 3.61 1iwaM1 PRO 151 HD3 -0.15 0.31 0.19 -0.04 3.65 3.96 1iwaM1 ALA 152 H -0.01 0.51 0.18 -0.55 8.40 8.54 1iwaM1 ALA 152 HA -0.01 0.12 0.44 -0.75 4.34 4.14 1iwaM1 ALA 152 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 1iwaM1 THR 153 H -0.03 -0.14 -0.17 -0.55 8.28 7.40 1iwaM1 THR 153 HA -0.02 0.28 0.89 -0.75 4.39 4.79 1iwaM1 THR 153 HB -0.02 -0.14 0.02 -0.04 4.32 4.14 1iwaM1 THR 153 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1iwaM1 GLY 154 H -0.02 -0.05 -0.02 -0.55 8.43 7.79 1iwaM1 GLY 154 HA2 -0.03 0.37 0.43 -0.51 4.01 4.28 1iwaM1 GLY 154 HA3 -0.02 0.11 0.55 -0.51 4.01 4.15 1iwaM1 VAL 155 H -0.02 0.46 0.17 -0.55 8.24 8.30 1iwaM1 VAL 155 HA 0.04 0.04 0.30 -0.75 4.13 3.75 1iwaM1 VAL 155 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 1iwaM1 VAL 155 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1iwaM1 VAL 155 HG23 -0.02 0.06 -0.25 -0.04 0.95 0.70 1iwaM1 ILE 156 H 0.01 0.11 -0.10 -0.55 8.25 7.72 1iwaM1 ILE 156 HA 0.07 0.07 0.42 -0.75 4.18 3.99 1iwaM1 ILE 156 HB 0.03 0.01 0.14 -0.04 1.89 2.02 1iwaM1 ILE 156 HG12 0.01 -0.04 0.09 -0.04 1.49 1.52 1iwaM1 ILE 156 HG13 0.02 0.05 0.05 -0.04 1.21 1.29 1iwaM1 ILE 156 HG23 0.06 0.01 -0.09 -0.04 0.93 0.87 1iwaM1 ILE 156 HD13 0.05 0.00 -0.02 -0.04 0.88 0.87 1iwaM1 LEU 157 H 0.03 0.20 -0.05 -0.55 8.37 8.00 1iwaM1 LEU 157 HA 0.05 0.00 0.35 -0.75 4.35 4.00 1iwaM1 LEU 157 HB2 0.02 -0.04 0.14 -0.04 1.64 1.71 1iwaM1 LEU 157 HB3 0.01 0.37 0.09 -0.04 1.64 2.07 1iwaM1 LEU 157 HG 0.01 -0.03 -0.19 -0.04 1.64 1.40 1iwaM1 LEU 157 HD13 0.02 -0.03 0.05 -0.04 0.93 0.94 1iwaM1 LEU 157 HD23 -0.00 0.02 0.06 -0.04 0.89 0.93 1iwaM1 GLU 158 H 0.03 0.49 -0.49 -0.55 8.60 8.09 1iwaM1 GLU 158 HA 0.04 0.05 0.37 -0.75 4.29 3.99 1iwaM1 GLU 158 HB2 0.06 -0.02 -0.09 -0.04 2.09 2.00 1iwaM1 GLU 158 HB3 0.07 0.10 0.05 -0.04 1.99 2.16 1iwaM1 GLU 158 HG2 0.13 0.03 -0.34 -0.04 2.34 2.12 1iwaM1 GLU 158 HG3 0.14 -0.01 -0.07 -0.04 2.34 2.36 1iwaM1 ARG 159 H 0.02 0.62 -0.01 -0.55 8.46 8.53 1iwaM1 ARG 159 HA -0.18 0.04 0.47 -0.75 4.34 3.92 1iwaM1 ARG 159 HB2 0.02 0.02 0.10 -0.04 1.90 2.00 1iwaM1 ARG 159 HB3 -0.41 0.19 0.14 -0.04 1.80 1.67 1iwaM1 ARG 159 HG2 -0.03 -0.10 0.09 -0.04 1.67 1.59 1iwaM1 ARG 159 HG3 0.03 0.46 0.20 -0.04 1.67 2.32 1iwaM1 ARG 159 HD2 0.04 -0.09 -0.02 -0.04 3.22 3.10 1iwaM1 ARG 159 HD3 0.11 -0.10 0.04 -0.04 3.22 3.23 1iwaM1 GLU 160 H 0.05 0.39 -0.34 -0.55 8.60 8.16 1iwaM1 GLU 160 HA 0.24 0.01 0.48 -0.75 4.29 4.26 1iwaM1 GLU 160 HB2 0.08 0.12 0.14 -0.04 2.09 2.39 1iwaM1 GLU 160 HB3 0.11 -0.03 0.03 -0.04 1.99 2.06 1iwaM1 GLU 160 HG2 0.28 -0.05 -0.02 -0.04 2.34 2.52 1iwaM1 GLU 160 HG3 0.22 0.14 -0.03 -0.04 2.34 2.62 1iwaM1 ARG 161 H 0.02 0.45 -0.15 -0.55 8.46 8.23 1iwaM1 ARG 161 HA 0.03 0.06 0.57 -0.75 4.34 4.25 1iwaM1 ARG 161 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 1iwaM1 ARG 161 HB3 0.03 -0.02 0.11 -0.04 1.80 1.87 1iwaM1 ARG 161 HG2 0.02 -0.08 -0.02 -0.04 1.67 1.56 1iwaM1 ARG 161 HG3 0.02 0.32 0.07 -0.04 1.67 2.05 1iwaM1 ARG 161 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1iwaM1 ARG 161 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.11 1iwaM1 LEU 162 H -0.06 0.20 -0.38 -0.55 8.37 7.58 1iwaM1 LEU 162 HA -0.04 0.14 0.77 -0.75 4.35 4.47 1iwaM1 LEU 162 HB2 -0.15 -0.01 0.11 -0.04 1.64 1.56 1iwaM1 LEU 162 HB3 -0.14 -0.02 0.02 -0.04 1.64 1.47 1iwaM1 LEU 162 HG 0.06 0.15 -0.06 -0.04 1.64 1.75 1iwaM1 LEU 162 HD13 0.08 -0.05 -0.12 -0.04 0.93 0.81 1iwaM1 LEU 162 HD23 0.05 0.01 -0.14 -0.04 0.89 0.78 1iwaM1 ASP 163 H -0.18 0.36 -0.09 -0.55 8.40 7.95 1iwaM1 ASP 163 HA -0.03 -0.03 0.32 -0.75 4.63 4.13 1iwaM1 ASP 163 HB2 0.04 0.02 -0.17 -0.04 2.71 2.56 1iwaM1 ASP 163 HB3 -0.01 0.21 0.27 -0.04 2.70 3.13 1iwaM1 LYS 164 H -0.79 0.33 -0.00 -0.55 8.42 7.41 1iwaM1 LYS 164 HA -0.19 0.13 0.83 -0.75 4.32 4.34 1iwaM1 LYS 164 HB2 -0.23 -0.08 0.06 -0.04 1.87 1.58 1iwaM1 LYS 164 HB3 -0.15 0.00 -0.01 -0.04 1.79 1.60 1iwaM1 LYS 164 HG2 -0.11 0.07 -0.07 -0.04 1.46 1.31 1iwaM1 LYS 164 HG3 -0.16 0.19 -0.62 -0.04 1.46 0.82 1iwaM1 LYS 164 HD2 -0.20 -0.08 -0.02 -0.04 1.69 1.35 1iwaM1 LYS 164 HD3 -0.14 -0.08 -0.00 -0.04 1.68 1.41 1iwaM1 LYS 164 HE2 -0.09 -0.02 0.02 -0.04 2.99 2.85 1iwaM1 LYS 164 HE3 -0.12 0.12 0.08 -0.04 2.99 3.03 1iwaM1 PHE 165 H 0.11 0.25 0.11 -0.55 8.34 8.26 1iwaM1 PHE 165 HA 0.01 0.19 0.92 -0.75 4.62 4.99 1iwaM1 PHE 165 HB2 0.00 0.03 -0.07 -0.04 3.15 3.07 1iwaM1 PHE 165 HB3 0.01 -0.06 0.09 -0.04 3.06 3.04 1iwaM1 PHE 165 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 1iwaM1 PHE 165 HE2 0.01 0.04 -0.19 -0.04 7.38 7.19 1iwaM1 PHE 165 HZ 0.01 0.06 -0.04 -0.04 7.32 7.30 1iwaM1 GLY 166 H 0.16 0.12 0.11 -0.55 8.43 8.27 1iwaM1 GLY 166 HA2 0.07 -0.03 0.32 -0.51 4.01 3.86 1iwaM1 GLY 166 HA3 0.07 0.08 0.37 -0.51 4.01 4.02 1iwaM1 ARG 167 H 0.04 0.18 -0.42 -0.55 8.46 7.70 1iwaM1 ARG 167 HA 0.01 0.06 0.60 -0.75 4.34 4.26 1iwaM1 ARG 167 HB2 0.01 -0.04 0.04 -0.04 1.90 1.88 1iwaM1 ARG 167 HB3 0.01 0.04 -0.26 -0.04 1.80 1.56 1iwaM1 ARG 167 HG2 0.01 0.04 -0.19 -0.04 1.67 1.50 1iwaM1 ARG 167 HG3 -0.00 0.18 -0.27 -0.04 1.67 1.54 1iwaM1 ARG 167 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1iwaM1 ARG 167 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 1iwaM1 PRO 168 HA 0.03 0.14 0.62 -0.51 4.44 4.72 1iwaM1 PRO 168 HB2 0.06 -0.10 -0.01 -0.04 2.28 2.18 1iwaM1 PRO 168 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1iwaM1 PRO 168 HG2 0.03 -0.09 0.04 -0.04 2.03 1.98 1iwaM1 PRO 168 HG3 0.03 0.19 0.18 -0.04 2.03 2.40 1iwaM1 PRO 168 HD2 0.02 0.02 0.17 -0.04 3.68 3.84 1iwaM1 PRO 168 HD3 0.01 0.07 0.19 -0.04 3.65 3.88 1iwaM1 LEU 169 H 0.03 0.49 0.43 -0.55 8.37 8.78 1iwaM1 LEU 169 HA -0.00 0.22 0.74 -0.75 4.35 4.55 1iwaM1 LEU 169 HB2 0.09 -0.11 0.05 -0.04 1.64 1.63 1iwaM1 LEU 169 HB3 0.07 -0.05 0.03 -0.04 1.64 1.65 1iwaM1 LEU 169 HG 0.01 0.04 -0.03 -0.04 1.64 1.63 1iwaM1 LEU 169 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.94 1iwaM1 LEU 169 HD23 -0.10 0.05 -0.03 -0.04 0.89 0.77 1iwaM1 LEU 170 H 0.01 0.20 0.22 -0.55 8.37 8.25 1iwaM1 LEU 170 HA 0.14 0.37 1.11 -0.75 4.35 5.21 1iwaM1 LEU 170 HB2 0.03 -0.05 0.23 -0.04 1.64 1.81 1iwaM1 LEU 170 HB3 0.12 0.02 0.03 -0.04 1.64 1.76 1iwaM1 LEU 170 HG 0.07 0.05 -0.35 -0.04 1.64 1.37 1iwaM1 LEU 170 HD13 0.00 0.03 -0.10 -0.04 0.93 0.83 1iwaM1 LEU 170 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.98 1iwaM1 GLY 171 H 0.13 0.81 0.35 -0.55 8.43 9.17 1iwaM1 GLY 171 HA2 0.10 0.46 0.89 -0.51 4.01 4.95 1iwaM1 GLY 171 HA3 0.05 -0.08 0.07 -0.51 4.01 3.54 1iwaM1 CYS 172 H -0.06 0.21 -0.09 -0.55 8.50 8.01 1iwaM1 CYS 172 HA 0.02 -0.10 0.26 -0.75 4.58 4.00 1iwaM1 CYS 172 HB2 0.07 0.26 -0.02 -0.04 2.97 3.24 1iwaM1 CYS 172 HB3 0.03 0.06 -0.04 -0.04 2.97 2.98 1iwaM1 THR 173 H -0.01 0.04 -0.10 -0.55 8.28 7.65 1iwaM1 THR 173 HA -0.02 0.21 0.66 -0.75 4.39 4.49 1iwaM1 THR 173 HB 0.02 -0.11 0.05 -0.04 4.32 4.24 1iwaM1 THR 173 HG23 0.07 0.08 -0.20 -0.04 1.22 1.13 1iwaM1 THR 174 H 0.03 0.47 0.20 -0.55 8.28 8.43 1iwaM1 THR 174 HA -0.08 0.01 0.29 -0.75 4.39 3.85 1iwaM1 THR 174 HB -0.13 -0.05 0.08 -0.04 4.32 4.18 1iwaM1 THR 174 HG23 -0.64 0.01 -0.15 -0.04 1.22 0.40 1iwaM1 LYS 175 H -0.05 0.23 0.16 -0.55 8.42 8.20 1iwaM1 LYS 175 HA 0.01 0.04 0.30 -0.75 4.32 3.92 1iwaM1 LYS 175 HB2 0.01 0.02 -0.06 -0.04 1.87 1.81 1iwaM1 LYS 175 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1iwaM1 LYS 175 HG2 0.01 0.28 -0.34 -0.04 1.46 1.38 1iwaM1 LYS 175 HG3 0.02 -0.14 -0.15 -0.04 1.46 1.14 1iwaM1 LYS 175 HD2 0.02 -0.09 -0.04 -0.04 1.69 1.54 1iwaM1 LYS 175 HD3 0.03 0.27 -0.15 -0.04 1.68 1.78 1iwaM1 LYS 175 HE2 0.02 0.17 -0.13 -0.04 2.99 3.01 1iwaM1 LYS 175 HE3 0.01 -0.16 -0.02 -0.04 2.99 2.77 1iwaM1 PRO 176 HA 0.00 0.00 0.35 -0.51 4.44 4.28 1iwaM1 PRO 176 HB2 -0.03 0.06 0.05 -0.04 2.28 2.32 1iwaM1 PRO 176 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1iwaM1 PRO 176 HG2 -0.04 -0.02 -0.08 -0.04 2.03 1.85 1iwaM1 PRO 176 HG3 -0.04 0.06 0.05 -0.04 2.03 2.05 1iwaM1 PRO 176 HD2 -0.02 0.12 0.27 -0.04 3.68 4.01 1iwaM1 PRO 176 HD3 -0.01 0.10 0.21 -0.04 3.65 3.92 1iwaM1 LYS 177 H 0.01 0.11 0.14 -0.55 8.42 8.13 1iwaM1 LYS 177 HA 0.06 0.15 0.40 -0.75 4.32 4.18 1iwaM1 LYS 177 HB2 0.02 -0.00 0.11 -0.04 1.87 1.95 1iwaM1 LYS 177 HB3 0.04 -0.06 0.00 -0.04 1.79 1.73 1iwaM1 LYS 177 HG2 0.03 0.01 0.07 -0.04 1.46 1.52 1iwaM1 LYS 177 HG3 0.02 -0.02 0.12 -0.04 1.46 1.54 1iwaM1 LYS 177 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1iwaM1 LYS 177 HD3 0.01 0.04 0.02 -0.04 1.68 1.72 1iwaM1 LYS 177 HE2 0.01 0.04 -0.01 -0.04 2.99 3.00 1iwaM1 LYS 177 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1iwaM1 LEU 178 H -0.04 0.12 -0.12 -0.55 8.37 7.79 1iwaM1 LEU 178 HA -0.02 0.19 0.73 -0.75 4.35 4.50 1iwaM1 LEU 178 HB2 -0.10 0.01 -0.07 -0.04 1.64 1.45 1iwaM1 LEU 178 HB3 -0.13 -0.02 0.03 -0.04 1.64 1.47 1iwaM1 LEU 178 HG 0.05 -0.16 -0.41 -0.04 1.64 1.08 1iwaM1 LEU 178 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 1iwaM1 LEU 178 HD23 0.23 0.04 -0.21 -0.04 0.89 0.91 1iwaM1 GLY 179 H -2.15 0.15 0.00 -0.55 8.43 5.89 1iwaM1 GLY 179 HA2 -0.93 -0.01 0.31 -0.51 4.01 2.87 1iwaM1 GLY 179 HA3 -0.37 0.21 0.75 -0.51 4.01 4.09 1iwaM1 LEU 180 H -0.08 0.12 -0.38 -0.55 8.37 7.49 1iwaM1 LEU 180 HA 0.04 0.07 0.40 -0.75 4.35 4.10 1iwaM1 LEU 180 HB2 0.31 0.00 -0.11 -0.04 1.64 1.80 1iwaM1 LEU 180 HB3 0.20 -0.02 -0.05 -0.04 1.64 1.72 1iwaM1 LEU 180 HG 0.01 0.02 -0.17 -0.04 1.64 1.46 1iwaM1 LEU 180 HD13 -0.07 0.04 -0.22 -0.04 0.93 0.64 1iwaM1 LEU 180 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 1iwaM1 SER 181 H 0.10 0.03 0.16 -0.55 8.46 8.19 1iwaM1 SER 181 HA 0.18 0.41 0.80 -0.75 4.49 5.13 1iwaM1 SER 181 HB2 0.05 -0.05 0.21 -0.04 3.95 4.12 1iwaM1 SER 181 HB3 0.07 0.18 0.14 -0.04 3.93 4.28 1iwaM1 GLY 182 H 0.08 0.20 0.17 -0.55 8.43 8.34 1iwaM1 GLY 182 HA2 0.14 0.14 0.35 -0.51 4.01 4.12 1iwaM1 GLY 182 HA3 0.16 0.04 0.21 -0.51 4.01 3.92 1iwaM1 LYS 183 H -0.25 0.11 -0.03 -0.55 8.42 7.71 1iwaM1 LYS 183 HA -1.33 0.12 0.34 -0.75 4.32 2.70 1iwaM1 LYS 183 HB2 -0.70 0.04 0.11 -0.04 1.87 1.27 1iwaM1 LYS 183 HB3 -0.26 -0.07 0.08 -0.04 1.79 1.49 1iwaM1 LYS 183 HG2 -0.20 0.04 -0.03 -0.04 1.46 1.23 1iwaM1 LYS 183 HG3 -0.26 0.02 -0.22 -0.04 1.46 0.96 1iwaM1 LYS 183 HD2 -0.69 -0.01 0.04 -0.04 1.69 0.99 1iwaM1 LYS 183 HD3 -0.49 0.01 0.02 -0.04 1.68 1.17 1iwaM1 LYS 183 HE2 -0.09 0.00 -0.03 -0.04 2.99 2.83 1iwaM1 LYS 183 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1iwaM1 ASN 184 H -0.07 0.01 -0.37 -0.55 8.53 7.55 1iwaM1 ASN 184 HA -0.05 0.11 0.42 -0.75 4.76 4.49 1iwaM1 ASN 184 HB2 0.04 -0.12 0.10 -0.04 2.88 2.86 1iwaM1 ASN 184 HB3 0.01 0.06 -0.01 -0.04 2.79 2.80 1iwaM1 ASN 184 HD21 -0.01 0.09 0.03 -0.04 7.03 7.09 1iwaM1 ASN 184 HD22 0.02 -0.14 0.09 -0.04 7.74 7.66 1iwaM1 TYR 185 H 0.17 0.52 -0.22 -0.55 8.29 8.20 1iwaM1 TYR 185 HA 0.02 -0.01 0.35 -0.75 4.56 4.16 1iwaM1 TYR 185 HB2 0.07 0.17 0.13 -0.04 3.06 3.38 1iwaM1 TYR 185 HB3 0.05 0.04 -0.03 -0.04 2.98 3.00 1iwaM1 TYR 185 HD2 0.05 0.01 -0.16 -0.04 7.15 7.01 1iwaM1 TYR 185 HE2 0.21 0.02 -0.15 -0.04 6.85 6.90 1iwaM1 GLY 186 H 0.07 0.51 -0.28 -0.55 8.43 8.19 1iwaM1 GLY 186 HA2 0.06 0.01 0.33 -0.51 4.01 3.91 1iwaM1 GLY 186 HA3 0.09 0.09 0.14 -0.51 4.01 3.82 1iwaM1 ARG 187 H -0.01 0.29 -0.36 -0.55 8.46 7.84 1iwaM1 ARG 187 HA 0.07 0.05 0.43 -0.75 4.34 4.13 1iwaM1 ARG 187 HB2 -0.02 0.03 0.22 -0.04 1.90 2.09 1iwaM1 ARG 187 HB3 -0.00 0.00 0.06 -0.04 1.80 1.82 1iwaM1 ARG 187 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 1iwaM1 ARG 187 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1iwaM1 ARG 187 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 1iwaM1 ARG 187 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.13 1iwaM1 VAL 188 H -0.04 0.43 -0.07 -0.55 8.24 8.00 1iwaM1 VAL 188 HA -0.03 -0.01 0.36 -0.75 4.13 3.70 1iwaM1 VAL 188 HB -0.19 0.11 0.12 -0.04 2.12 2.12 1iwaM1 VAL 188 HG13 -0.08 -0.03 -0.12 -0.04 0.97 0.70 1iwaM1 VAL 188 HG23 -0.09 0.03 0.05 -0.04 0.95 0.90 1iwaM1 VAL 189 H -0.06 0.48 -0.20 -0.55 8.24 7.91 1iwaM1 VAL 189 HA -0.01 -0.02 0.27 -0.75 4.13 3.61 1iwaM1 VAL 189 HB -0.03 0.07 0.12 -0.04 2.12 2.24 1iwaM1 VAL 189 HG13 -0.00 0.01 -0.25 -0.04 0.97 0.69 1iwaM1 VAL 189 HG23 -0.36 0.03 -0.05 -0.04 0.95 0.54 1iwaM1 TYR 190 H 0.14 0.59 -0.12 -0.55 8.29 8.35 1iwaM1 TYR 190 HA 0.01 0.09 0.34 -0.75 4.56 4.24 1iwaM1 TYR 190 HB2 0.01 -0.05 0.17 -0.04 3.06 3.16 1iwaM1 TYR 190 HB3 -0.00 0.07 0.20 -0.04 2.98 3.20 1iwaM1 TYR 190 HD2 0.01 0.05 0.02 -0.04 7.15 7.18 1iwaM1 TYR 190 HE2 0.01 0.03 -0.16 -0.04 6.85 6.68 1iwaM1 GLU 191 H 0.04 0.54 -0.10 -0.55 8.60 8.53 1iwaM1 GLU 191 HA -0.32 0.03 0.34 -0.75 4.29 3.59 1iwaM1 GLU 191 HB2 -0.03 0.09 0.13 -0.04 2.09 2.23 1iwaM1 GLU 191 HB3 -0.07 -0.23 -0.02 -0.04 1.99 1.63 1iwaM1 GLU 191 HG2 0.07 0.27 0.11 -0.04 2.34 2.75 1iwaM1 GLU 191 HG3 0.01 -0.11 0.02 -0.04 2.34 2.22 1iwaM1 ALA 192 H -0.05 0.66 -0.13 -0.55 8.40 8.33 1iwaM1 ALA 192 HA -0.05 0.01 0.30 -0.75 4.34 3.84 1iwaM1 ALA 192 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.33 1iwaM1 LEU 193 H -0.04 0.61 -0.18 -0.55 8.37 8.22 1iwaM1 LEU 193 HA -0.02 0.15 0.37 -0.75 4.35 4.09 1iwaM1 LEU 193 HB2 -0.00 0.04 0.14 -0.04 1.64 1.77 1iwaM1 LEU 193 HB3 0.00 0.04 -0.08 -0.04 1.64 1.57 1iwaM1 LEU 193 HG 0.06 -0.01 -0.10 -0.04 1.64 1.55 1iwaM1 LEU 193 HD13 0.10 -0.03 -0.18 -0.04 0.93 0.78 1iwaM1 LEU 193 HD23 0.06 0.02 -0.27 -0.04 0.89 0.65 1iwaM1 LYS 194 H -0.20 0.56 0.03 -0.55 8.42 8.25 1iwaM1 LYS 194 HA -0.10 0.11 0.30 -0.75 4.32 3.88 1iwaM1 LYS 194 HB2 -0.44 -0.03 0.10 -0.04 1.87 1.46 1iwaM1 LYS 194 HB3 -0.42 -0.01 0.06 -0.04 1.79 1.38 1iwaM1 LYS 194 HG2 -0.13 0.00 -0.06 -0.04 1.46 1.23 1iwaM1 LYS 194 HG3 -0.10 0.07 0.02 -0.04 1.46 1.42 1iwaM1 LYS 194 HD2 -0.11 -0.02 -0.03 -0.04 1.69 1.50 1iwaM1 LYS 194 HD3 -0.35 -0.07 -0.05 -0.04 1.68 1.16 1iwaM1 LYS 194 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.88 1iwaM1 LYS 194 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1iwaM1 GLY 195 H -0.13 0.24 -0.62 -0.55 8.43 7.38 1iwaM1 GLY 195 HA2 -0.09 -0.03 0.44 -0.51 4.01 3.81 1iwaM1 GLY 195 HA3 -0.09 -0.07 0.37 -0.51 4.01 3.71 1iwaM1 GLY 196 H -0.06 0.61 -0.26 -0.55 8.43 8.17 1iwaM1 GLY 196 HA2 -0.05 0.05 0.22 -0.51 4.01 3.72 1iwaM1 GLY 196 HA3 -0.05 0.06 0.79 -0.51 4.01 4.30 1iwaM1 LEU 197 H -0.03 0.32 0.14 -0.55 8.37 8.25 1iwaM1 LEU 197 HA -0.00 -0.03 0.50 -0.75 4.35 4.06 1iwaM1 LEU 197 HB2 0.01 0.04 -0.16 -0.04 1.64 1.49 1iwaM1 LEU 197 HB3 0.04 0.06 -0.07 -0.04 1.64 1.63 1iwaM1 LEU 197 HG -0.01 0.01 0.00 -0.04 1.64 1.61 1iwaM1 LEU 197 HD13 0.05 -0.05 -0.21 -0.04 0.93 0.68 1iwaM1 LEU 197 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1iwaM1 ASP 198 H -0.03 0.19 0.36 -0.55 8.40 8.37 1iwaM1 ASP 198 HA -0.18 0.21 0.66 -0.75 4.63 4.57 1iwaM1 ASP 198 HB2 -0.25 -0.08 0.22 -0.04 2.71 2.56 1iwaM1 ASP 198 HB3 -0.57 0.05 0.07 -0.04 2.70 2.21 1iwaM1 PHE 199 H 0.07 0.54 0.34 -0.55 8.34 8.73 1iwaM1 PHE 199 HA 0.06 0.42 0.97 -0.75 4.62 5.31 1iwaM1 PHE 199 HB2 0.00 -0.12 -0.11 -0.04 3.15 2.88 1iwaM1 PHE 199 HB3 -0.12 -0.07 -0.05 -0.04 3.06 2.79 1iwaM1 PHE 199 HD2 0.18 0.04 -0.16 -0.04 7.28 7.30 1iwaM1 PHE 199 HE2 0.16 0.00 -0.20 -0.04 7.38 7.30 1iwaM1 PHE 199 HZ 0.12 0.06 -0.18 -0.04 7.32 7.28 1iwaM1 VAL 200 H 0.17 0.51 0.40 -0.55 8.24 8.77 1iwaM1 VAL 200 HA 0.02 0.12 0.74 -0.75 4.13 4.25 1iwaM1 VAL 200 HB 0.36 -0.01 -0.00 -0.04 2.12 2.43 1iwaM1 VAL 200 HG13 0.14 -0.02 -0.04 -0.04 0.97 1.01 1iwaM1 VAL 200 HG23 0.07 0.04 -0.27 -0.04 0.95 0.75 1iwaM1 LYS 201 H -0.03 0.48 0.32 -0.55 8.42 8.64 1iwaM1 LYS 201 HA -0.75 0.13 0.76 -0.75 4.32 3.71 1iwaM1 LYS 201 HB2 -0.30 0.12 0.00 -0.04 1.87 1.66 1iwaM1 LYS 201 HB3 -1.36 0.01 -0.27 -0.04 1.79 0.13 1iwaM1 LYS 201 HG2 -0.31 -0.01 -0.45 -0.04 1.46 0.65 1iwaM1 LYS 201 HG3 -0.11 -0.05 -0.26 -0.04 1.46 1.00 1iwaM1 LYS 201 HD2 -0.60 0.04 -0.27 -0.04 1.69 0.82 1iwaM1 LYS 201 HD3 -0.11 -0.11 -0.30 -0.04 1.68 1.11 1iwaM1 LYS 201 HE2 0.08 0.15 -0.16 -0.04 2.99 3.02 1iwaM1 LYS 201 HE3 0.30 -0.08 -0.18 -0.04 2.99 2.99 1iwaM1 ASP 202 H -0.15 0.50 0.21 -0.55 8.40 8.40 1iwaM1 ASP 202 HA 0.44 0.01 0.53 -0.75 4.63 4.86 1iwaM1 ASP 202 HB2 0.06 -0.01 0.17 -0.04 2.71 2.89 1iwaM1 ASP 202 HB3 0.10 0.15 0.12 -0.04 2.70 3.04 1iwaM1 ASP 203 H 0.24 0.14 0.19 -0.55 8.40 8.42 1iwaM1 ASP 203 HA 0.09 0.07 0.48 -0.75 4.63 4.52 1iwaM1 ASP 203 HB2 0.13 0.25 0.17 -0.04 2.71 3.22 1iwaM1 ASP 203 HB3 0.09 -0.06 0.05 -0.04 2.70 2.74 1iwaM1 GLU 204 H -0.08 0.10 0.11 -0.55 8.60 8.18 1iwaM1 GLU 204 HA -0.14 0.15 0.30 -0.75 4.29 3.85 1iwaM1 GLU 204 HB2 -0.55 -0.03 0.04 -0.04 2.09 1.52 1iwaM1 GLU 204 HB3 -1.21 -0.01 0.09 -0.04 1.99 0.82 1iwaM1 GLU 204 HG2 -0.17 0.08 -0.15 -0.04 2.34 2.06 1iwaM1 GLU 204 HG3 -0.37 -0.03 -0.04 -0.04 2.34 1.86 1iwaM1 ASN 205 H -0.03 0.03 -0.25 -0.55 8.53 7.74 1iwaM1 ASN 205 HA -0.02 0.20 0.60 -0.75 4.76 4.79 1iwaM1 ASN 205 HB2 0.04 0.03 0.07 -0.04 2.88 2.97 1iwaM1 ASN 205 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.71 1iwaM1 ASN 205 HD21 0.03 -0.04 -0.11 -0.04 7.03 6.87 1iwaM1 ASN 205 HD22 0.04 0.04 -0.07 -0.04 7.74 7.70 1iwaM1 ILE 206 H 0.05 0.35 -0.63 -0.55 8.25 7.47 1iwaM1 ILE 206 HA 0.13 0.04 0.64 -0.75 4.18 4.23 1iwaM1 ILE 206 HB 0.10 0.08 0.17 -0.04 1.89 2.21 1iwaM1 ILE 206 HG12 0.17 -0.04 0.03 -0.04 1.49 1.60 1iwaM1 ILE 206 HG13 0.28 -0.06 0.09 -0.04 1.21 1.48 1iwaM1 ILE 206 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 1iwaM1 ILE 206 HD13 0.29 0.02 0.03 -0.04 0.88 1.18 1iwaM1 ASN 207 H 0.02 0.07 -0.04 -0.55 8.53 8.04 1iwaM1 ASN 207 HA 0.01 0.27 0.81 -0.75 4.76 5.09 1iwaM1 ASN 207 HB2 -0.03 -0.14 0.11 -0.04 2.88 2.79 1iwaM1 ASN 207 HB3 -0.06 0.11 0.04 -0.04 2.79 2.84 1iwaM1 ASN 207 HD21 -0.04 -0.04 -0.17 -0.04 7.03 6.73 1iwaM1 ASN 207 HD22 -0.05 -0.04 -0.13 -0.04 7.74 7.48 1iwaM1 SER 208 H -0.03 0.29 0.10 -0.55 8.46 8.27 1iwaM1 SER 208 HA 0.05 0.11 0.73 -0.75 4.49 4.62 1iwaM1 SER 208 HB2 0.18 0.12 -0.02 -0.04 3.95 4.18 1iwaM1 SER 208 HB3 0.06 0.03 0.16 -0.04 3.93 4.13 1iwaM1 GLN 209 H -0.23 0.77 0.23 -0.55 8.47 8.70 1iwaM1 GLN 209 HA -0.16 0.22 0.75 -0.75 4.36 4.41 1iwaM1 GLN 209 HB2 -1.06 -0.02 -0.01 -0.04 2.15 1.02 1iwaM1 GLN 209 HB3 -0.45 0.01 0.13 -0.04 2.02 1.68 1iwaM1 GLN 209 HG2 -0.08 0.03 0.02 -0.04 2.40 2.33 1iwaM1 GLN 209 HG3 -0.12 0.33 -0.21 -0.04 2.39 2.35 1iwaM1 GLN 209 HE21 0.14 0.39 0.15 -0.04 6.97 7.61 1iwaM1 GLN 209 HE22 0.11 -0.02 0.01 -0.04 7.69 7.75 1iwaM1 PRO 210 HA -0.06 0.08 0.40 -0.51 4.44 4.35 1iwaM1 PRO 210 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 1iwaM1 PRO 210 HB3 0.00 0.07 0.08 -0.04 2.02 2.14 1iwaM1 PRO 210 HG2 -0.00 0.08 0.09 -0.04 2.03 2.15 1iwaM1 PRO 210 HG3 -0.03 0.06 0.09 -0.04 2.03 2.11 1iwaM1 PRO 210 HD2 -0.11 0.10 0.21 -0.04 3.68 3.84 1iwaM1 PRO 210 HD3 -0.09 0.17 0.22 -0.04 3.65 3.91 1iwaM1 PHE 211 H -0.40 0.06 -0.26 -0.55 8.34 7.19 1iwaM1 PHE 211 HA 0.02 0.15 0.57 -0.75 4.62 4.61 1iwaM1 PHE 211 HB2 0.03 0.17 0.06 -0.04 3.15 3.37 1iwaM1 PHE 211 HB3 0.02 -0.01 0.04 -0.04 3.06 3.07 1iwaM1 PHE 211 HD2 0.03 0.18 -0.28 -0.04 7.28 7.17 1iwaM1 PHE 211 HE2 0.04 0.09 -0.06 -0.04 7.38 7.40 1iwaM1 PHE 211 HZ 0.04 0.09 0.00 -0.04 7.32 7.41 1iwaM1 MET 212 H -0.38 0.39 -0.49 -0.55 8.47 7.44 1iwaM1 MET 212 HA 0.01 -0.06 0.45 -0.75 4.52 4.17 1iwaM1 MET 212 HB2 0.23 0.23 0.19 -0.04 2.15 2.75 1iwaM1 MET 212 HB3 0.11 -0.07 -0.16 -0.04 2.03 1.87 1iwaM1 MET 212 HG2 0.01 0.01 -0.42 -0.04 2.63 2.19 1iwaM1 MET 212 HG3 0.06 -0.13 -0.03 -0.04 2.56 2.41 1iwaM1 MET 212 HE3 -0.08 0.02 -0.17 -0.04 2.10 1.83 1iwaM1 ARG 213 H -0.04 0.10 0.16 -0.55 8.46 8.12 1iwaM1 ARG 213 HA -0.03 0.06 0.74 -0.75 4.34 4.35 1iwaM1 ARG 213 HB2 -0.12 -0.06 0.14 -0.04 1.90 1.82 1iwaM1 ARG 213 HB3 -0.15 -0.02 0.12 -0.04 1.80 1.71 1iwaM1 ARG 213 HG2 -0.07 0.05 0.00 -0.04 1.67 1.61 1iwaM1 ARG 213 HG3 -0.08 0.05 0.02 -0.04 1.67 1.62 1iwaM1 ARG 213 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1iwaM1 ARG 213 HD3 -0.05 -0.03 -0.15 -0.04 3.22 2.95 1iwaM1 TRP 214 H 0.28 0.16 0.26 -0.55 7.97 8.12 1iwaM1 TRP 214 HA -0.02 0.11 0.38 -0.75 4.62 4.34 1iwaM1 TRP 214 HB2 -0.31 0.08 0.09 -0.04 3.23 3.04 1iwaM1 TRP 214 HB3 -0.11 0.27 0.22 -0.04 3.23 3.58 1iwaM1 TRP 214 HD1 -0.12 -0.06 0.13 -0.04 7.22 7.13 1iwaM1 TRP 214 HE1 -0.13 0.01 0.02 -0.04 10.20 10.05 1iwaM1 TRP 214 HE3 -1.48 0.00 -0.19 -0.04 7.59 5.89 1iwaM1 TRP 214 HZ2 -0.18 -0.00 -0.05 -0.04 7.44 7.17 1iwaM1 TRP 214 HZ3 -0.01 0.07 0.01 -0.04 7.13 7.15 1iwaM1 TRP 214 HH2 -0.25 0.11 -0.12 -0.04 7.19 6.89 1iwaM1 ARG 215 H -1.24 0.09 -0.09 -0.55 8.46 6.67 1iwaM1 ARG 215 HA -0.50 0.14 0.38 -0.75 4.34 3.60 1iwaM1 ARG 215 HB2 -0.68 -0.04 0.06 -0.04 1.90 1.20 1iwaM1 ARG 215 HB3 -0.55 0.08 0.02 -0.04 1.80 1.31 1iwaM1 ARG 215 HG2 -2.37 0.08 0.02 -0.04 1.67 -0.63 1iwaM1 ARG 215 HG3 -2.75 -0.08 0.06 -0.04 1.67 -1.15 1iwaM1 ARG 215 HD2 -0.82 0.03 0.00 -0.04 3.22 2.39 1iwaM1 ARG 215 HD3 -0.67 -0.02 0.01 -0.04 3.22 2.50 1iwaM1 GLU 216 H -0.13 0.15 -0.21 -0.55 8.60 7.86 1iwaM1 GLU 216 HA 0.03 0.11 0.43 -0.75 4.29 4.11 1iwaM1 GLU 216 HB2 0.12 -0.00 0.12 -0.04 2.09 2.29 1iwaM1 GLU 216 HB3 0.28 -0.04 0.06 -0.04 1.99 2.26 1iwaM1 GLU 216 HG2 0.07 0.05 0.07 -0.04 2.34 2.49 1iwaM1 GLU 216 HG3 -0.04 0.00 0.06 -0.04 2.34 2.32 1iwaM1 ARG 217 H 0.13 0.30 -0.13 -0.55 8.46 8.21 1iwaM1 ARG 217 HA 0.23 -0.07 0.35 -0.75 4.34 4.10 1iwaM1 ARG 217 HB2 0.08 -0.04 0.03 -0.04 1.90 1.93 1iwaM1 ARG 217 HB3 0.32 0.21 0.10 -0.04 1.80 2.38 1iwaM1 ARG 217 HG2 0.15 0.04 -0.20 -0.04 1.67 1.62 1iwaM1 ARG 217 HG3 -0.01 -0.07 -0.00 -0.04 1.67 1.54 1iwaM1 ARG 217 HD2 -0.88 -0.03 -0.08 -0.04 3.22 2.19 1iwaM1 ARG 217 HD3 -0.41 -0.02 -0.11 -0.04 3.22 2.63 1iwaM1 TYR 218 H 0.50 0.49 -0.20 -0.55 8.29 8.52 1iwaM1 TYR 218 HA 0.13 0.03 0.41 -0.75 4.56 4.38 1iwaM1 TYR 218 HB2 0.31 0.04 0.14 -0.04 3.06 3.51 1iwaM1 TYR 218 HB3 -0.05 0.05 -0.05 -0.04 2.98 2.89 1iwaM1 TYR 218 HD2 0.28 -0.04 -0.06 -0.04 7.15 7.29 1iwaM1 TYR 218 HE2 0.22 0.15 0.00 -0.04 6.85 7.19 1iwaM1 LEU 219 H 0.19 0.49 -0.05 -0.55 8.37 8.45 1iwaM1 LEU 219 HA -0.03 0.08 0.41 -0.75 4.35 4.05 1iwaM1 LEU 219 HB2 -0.03 0.10 0.28 -0.04 1.64 1.95 1iwaM1 LEU 219 HB3 -0.27 -0.04 0.02 -0.04 1.64 1.31 1iwaM1 LEU 219 HG -0.08 -0.02 0.02 -0.04 1.64 1.52 1iwaM1 LEU 219 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 1iwaM1 LEU 219 HD23 0.08 0.00 0.01 -0.04 0.89 0.94 1iwaM1 PHE 220 H 0.14 0.61 -0.00 -0.55 8.34 8.53 1iwaM1 PHE 220 HA 0.03 0.05 0.41 -0.75 4.62 4.36 1iwaM1 PHE 220 HB2 0.07 0.05 -0.04 -0.04 3.15 3.18 1iwaM1 PHE 220 HB3 0.05 -0.02 -0.08 -0.04 3.06 2.96 1iwaM1 PHE 220 HD2 0.03 0.01 -0.06 -0.04 7.28 7.22 1iwaM1 PHE 220 HE2 0.01 0.00 0.00 -0.04 7.38 7.36 1iwaM1 PHE 220 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1iwaM1 THR 221 H 0.19 0.63 -0.14 -0.55 8.28 8.41 1iwaM1 THR 221 HA 0.06 -0.05 0.43 -0.75 4.39 4.07 1iwaM1 THR 221 HB 0.08 0.17 0.14 -0.04 4.32 4.67 1iwaM1 THR 221 HG23 -0.08 -0.02 -0.19 -0.04 1.22 0.89 1iwaM1 MET 222 H 0.05 0.59 -0.15 -0.55 8.47 8.41 1iwaM1 MET 222 HA 0.04 -0.00 0.44 -0.75 4.52 4.25 1iwaM1 MET 222 HB2 -0.02 0.13 0.17 -0.04 2.15 2.39 1iwaM1 MET 222 HB3 -0.01 0.06 0.07 -0.04 2.03 2.10 1iwaM1 MET 222 HG2 -0.03 0.07 0.11 -0.04 2.63 2.75 1iwaM1 MET 222 HG3 -0.07 -0.01 0.03 -0.04 2.56 2.47 1iwaM1 MET 222 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.06 1iwaM1 GLU 223 H 0.04 0.31 -0.35 -0.55 8.60 8.06 1iwaM1 GLU 223 HA 0.01 0.08 0.51 -0.75 4.29 4.13 1iwaM1 GLU 223 HB2 -0.01 0.01 0.11 -0.04 2.09 2.17 1iwaM1 GLU 223 HB3 0.07 0.15 0.22 -0.04 1.99 2.39 1iwaM1 GLU 223 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.27 1iwaM1 GLU 223 HG3 -0.01 -0.01 -0.27 -0.04 2.34 2.01 1iwaM1 ALA 224 H 0.07 0.43 -0.02 -0.55 8.40 8.33 1iwaM1 ALA 224 HA 0.02 0.01 0.41 -0.75 4.34 4.02 1iwaM1 ALA 224 HB3 0.11 -0.00 0.15 -0.04 1.41 1.63 1iwaM1 VAL 225 H 0.07 0.59 -0.18 -0.55 8.24 8.18 1iwaM1 VAL 225 HA 0.10 0.01 0.30 -0.75 4.13 3.79 1iwaM1 VAL 225 HB 0.07 0.12 0.11 -0.04 2.12 2.39 1iwaM1 VAL 225 HG13 0.09 -0.01 -0.29 -0.04 0.97 0.72 1iwaM1 VAL 225 HG23 0.12 0.02 -0.11 -0.04 0.95 0.95 1iwaM1 ASN 226 H 0.05 0.52 -0.13 -0.55 8.53 8.43 1iwaM1 ASN 226 HA 0.05 0.06 0.47 -0.75 4.76 4.58 1iwaM1 ASN 226 HB2 0.02 0.09 0.21 -0.04 2.88 3.16 1iwaM1 ASN 226 HB3 0.02 -0.06 0.06 -0.04 2.79 2.77 1iwaM1 ASN 226 HD21 0.02 0.03 0.07 -0.04 7.03 7.10 1iwaM1 ASN 226 HD22 0.02 0.33 0.14 -0.04 7.74 8.19 1iwaM1 LYS 227 H 0.06 0.48 -0.28 -0.55 8.42 8.12 1iwaM1 LYS 227 HA 0.05 0.02 0.50 -0.75 4.32 4.13 1iwaM1 LYS 227 HB2 -0.00 0.10 0.19 -0.04 1.87 2.12 1iwaM1 LYS 227 HB3 -0.06 -0.06 0.02 -0.04 1.79 1.65 1iwaM1 LYS 227 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.36 1iwaM1 LYS 227 HG3 -0.08 0.24 0.02 -0.04 1.46 1.60 1iwaM1 LYS 227 HD2 -0.15 -0.05 -0.03 -0.04 1.69 1.42 1iwaM1 LYS 227 HD3 -0.45 -0.05 -0.03 -0.04 1.68 1.10 1iwaM1 LYS 227 HE2 -0.28 0.03 -0.01 -0.04 2.99 2.68 1iwaM1 LYS 227 HE3 -0.09 0.01 0.01 -0.04 2.99 2.88 1iwaM1 ALA 228 H 0.19 0.59 -0.09 -0.55 8.40 8.55 1iwaM1 ALA 228 HA 0.11 -0.01 0.39 -0.75 4.34 4.08 1iwaM1 ALA 228 HB3 0.08 0.03 0.06 -0.04 1.41 1.53 1iwaM1 SER 229 H 0.07 0.45 -0.22 -0.55 8.46 8.21 1iwaM1 SER 229 HA 0.02 0.13 0.51 -0.75 4.49 4.40 1iwaM1 SER 229 HB2 0.04 -0.08 0.19 -0.04 3.95 4.05 1iwaM1 SER 229 HB3 0.04 0.05 0.22 -0.04 3.93 4.19 1iwaM1 ALA 230 H 0.05 0.53 -0.06 -0.55 8.40 8.37 1iwaM1 ALA 230 HA 0.03 0.02 0.48 -0.75 4.34 4.12 1iwaM1 ALA 230 HB3 0.04 -0.00 0.15 -0.04 1.41 1.55 1iwaM1 ALA 231 H 0.08 0.53 -0.22 -0.55 8.40 8.23 1iwaM1 ALA 231 HA 0.04 0.03 0.50 -0.75 4.34 4.16 1iwaM1 ALA 231 HB3 0.09 -0.03 0.11 -0.04 1.41 1.53 1iwaM1 THR 232 H 0.02 0.18 -0.44 -0.55 8.28 7.50 1iwaM1 THR 232 HA -0.00 0.19 1.06 -0.75 4.39 4.88 1iwaM1 THR 232 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 1iwaM1 THR 232 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 1iwaM1 GLY 233 H 0.01 0.60 0.22 -0.55 8.43 8.72 1iwaM1 GLY 233 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 1iwaM1 GLY 233 HA3 0.01 0.05 0.62 -0.51 4.01 4.18 1iwaM1 GLU 234 H -0.00 0.08 -0.03 -0.55 8.60 8.10 1iwaM1 GLU 234 HA -0.01 0.23 0.91 -0.75 4.29 4.66 1iwaM1 GLU 234 HB2 -0.03 -0.04 -0.15 -0.04 2.09 1.83 1iwaM1 GLU 234 HB3 -0.05 0.09 0.01 -0.04 1.99 2.00 1iwaM1 GLU 234 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.23 1iwaM1 GLU 234 HG3 -0.02 0.01 -0.28 -0.04 2.34 2.02 1iwaM1 VAL 235 H -0.03 0.28 0.17 -0.55 8.24 8.11 1iwaM1 VAL 235 HA 0.01 0.03 0.69 -0.75 4.13 4.10 1iwaM1 VAL 235 HB -0.03 0.08 0.27 -0.04 2.12 2.40 1iwaM1 VAL 235 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 1iwaM1 VAL 235 HG23 0.00 0.02 0.04 -0.04 0.95 0.98 1iwaM1 LYS 236 H 0.03 0.13 0.18 -0.55 8.42 8.20 1iwaM1 LYS 236 HA -0.05 0.34 0.91 -0.75 4.32 4.77 1iwaM1 LYS 236 HB2 0.05 -0.01 0.01 -0.04 1.87 1.88 1iwaM1 LYS 236 HB3 0.06 -0.09 0.03 -0.04 1.79 1.75 1iwaM1 LYS 236 HG2 0.00 0.06 -0.44 -0.04 1.46 1.04 1iwaM1 LYS 236 HG3 0.02 -0.12 -0.38 -0.04 1.46 0.95 1iwaM1 LYS 236 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.52 1iwaM1 LYS 236 HD3 -0.06 0.13 -0.12 -0.04 1.68 1.59 1iwaM1 LYS 236 HE2 -0.03 -0.09 -0.23 -0.04 2.99 2.60 1iwaM1 LYS 236 HE3 -0.02 -0.06 -0.30 -0.04 2.99 2.57 1iwaM1 GLY 237 H 0.17 0.42 0.25 -0.55 8.43 8.73 1iwaM1 GLY 237 HA2 0.21 0.05 0.60 -0.51 4.01 4.36 1iwaM1 GLY 237 HA3 0.41 0.04 0.25 -0.51 4.01 4.21 1iwaM1 HIS 238 H 0.24 0.24 0.13 -0.55 8.41 8.47 1iwaM1 HIS 238 HA 0.13 0.27 0.97 -0.75 4.63 5.24 1iwaM1 HIS 238 HB2 0.10 0.03 -0.15 -0.04 3.26 3.20 1iwaM1 HIS 238 HB3 0.08 0.00 0.02 -0.04 3.20 3.25 1iwaM1 HIS 238 HD2 0.05 -0.01 -0.30 -0.04 6.97 6.66 1iwaM1 HIS 238 HE1 0.15 -0.02 -0.40 -0.04 7.75 7.44 1iwaM1 TYR 239 H -0.23 0.44 0.21 -0.55 8.29 8.16 1iwaM1 TYR 239 HA -0.22 0.13 0.10 -0.75 4.56 3.82 1iwaM1 TYR 239 HB2 -0.29 -0.19 0.18 -0.04 3.06 2.71 1iwaM1 TYR 239 HB3 -0.20 -0.02 -0.23 -0.04 2.98 2.49 1iwaM1 TYR 239 HD2 -0.48 -0.04 -0.19 -0.04 7.15 6.40 1iwaM1 TYR 239 HE2 -1.33 0.02 -0.23 -0.04 6.85 5.27 1iwaM1 LEU 240 H -0.06 0.48 0.38 -0.55 8.37 8.63 1iwaM1 LEU 240 HA -0.09 0.00 0.61 -0.75 4.35 4.11 1iwaM1 LEU 240 HB2 -0.22 0.07 0.28 -0.04 1.64 1.73 1iwaM1 LEU 240 HB3 -0.80 0.00 0.01 -0.04 1.64 0.82 1iwaM1 LEU 240 HG -0.05 0.19 0.07 -0.04 1.64 1.81 1iwaM1 LEU 240 HD13 -0.34 0.01 0.08 -0.04 0.93 0.64 1iwaM1 LEU 240 HD23 -0.38 -0.03 -0.06 -0.04 0.89 0.38 1iwaM1 ASN 241 H 0.05 0.14 0.18 -0.55 8.53 8.36 1iwaM1 ASN 241 HA 0.02 0.08 0.58 -0.75 4.76 4.69 1iwaM1 ASN 241 HB2 0.05 -0.03 0.08 -0.04 2.88 2.94 1iwaM1 ASN 241 HB3 0.06 0.18 0.22 -0.04 2.79 3.21 1iwaM1 ASN 241 HD21 -0.03 -0.11 -0.03 -0.04 7.03 6.82 1iwaM1 ASN 241 HD22 0.01 0.26 -0.04 -0.04 7.74 7.94 1iwaM1 VAL 242 H -0.04 0.53 0.37 -0.55 8.24 8.56 1iwaM1 VAL 242 HA -0.09 0.18 0.79 -0.75 4.13 4.26 1iwaM1 VAL 242 HB -0.23 -0.01 0.16 -0.04 2.12 2.01 1iwaM1 VAL 242 HG13 -0.03 0.04 -0.20 -0.04 0.97 0.74 1iwaM1 VAL 242 HG23 -0.16 0.04 -0.03 -0.04 0.95 0.75 1iwaM1 THR 243 H -0.07 0.04 -0.06 -0.55 8.28 7.65 1iwaM1 THR 243 HA -0.11 -0.01 0.43 -0.75 4.39 3.95 1iwaM1 THR 243 HB -0.06 0.10 0.04 -0.04 4.32 4.36 1iwaM1 THR 243 HG23 -0.07 0.01 -0.15 -0.04 1.22 0.97 1iwaM1 ALA 244 H -0.13 0.22 0.23 -0.55 8.40 8.17 1iwaM1 ALA 244 HA -0.13 0.10 0.53 -0.75 4.34 4.10 1iwaM1 ALA 244 HB3 -0.21 0.02 -0.08 -0.04 1.41 1.09 1iwaM1 ALA 245 H -0.10 0.11 0.15 -0.55 8.40 8.02 1iwaM1 ALA 245 HA -0.07 0.14 0.48 -0.75 4.34 4.14 1iwaM1 ALA 245 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 1iwaM1 THR 246 H -0.10 0.01 -0.01 -0.55 8.28 7.64 1iwaM1 THR 246 HA -0.07 0.36 1.02 -0.75 4.39 4.94 1iwaM1 THR 246 HB -0.05 -0.06 0.15 -0.04 4.32 4.32 1iwaM1 THR 246 HG23 -0.04 0.04 -0.10 -0.04 1.22 1.07 1iwaM1 MET 247 H -0.08 0.22 0.17 -0.55 8.47 8.23 1iwaM1 MET 247 HA -0.23 0.15 0.45 -0.75 4.52 4.14 1iwaM1 MET 247 HB2 -0.10 0.04 0.14 -0.04 2.15 2.20 1iwaM1 MET 247 HB3 -0.05 -0.00 0.09 -0.04 2.03 2.02 1iwaM1 MET 247 HG2 -0.12 0.07 -0.01 -0.04 2.63 2.53 1iwaM1 MET 247 HG3 -0.53 0.01 -0.06 -0.04 2.56 1.94 1iwaM1 MET 247 HE3 -0.60 -0.01 -0.01 -0.04 2.10 1.44 1iwaM1 GLU 248 H -0.03 0.10 -0.02 -0.55 8.60 8.10 1iwaM1 GLU 248 HA 0.13 0.14 0.36 -0.75 4.29 4.16 1iwaM1 GLU 248 HB2 -0.01 -0.10 0.08 -0.04 2.09 2.01 1iwaM1 GLU 248 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 1iwaM1 GLU 248 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1iwaM1 GLU 248 HG3 0.05 0.08 0.04 -0.04 2.34 2.47 1iwaM1 GLU 249 H -0.08 0.01 -0.30 -0.55 8.60 7.69 1iwaM1 GLU 249 HA -0.12 0.07 0.37 -0.75 4.29 3.86 1iwaM1 GLU 249 HB2 -0.09 -0.03 0.09 -0.04 2.09 2.01 1iwaM1 GLU 249 HB3 -0.15 0.02 0.06 -0.04 1.99 1.88 1iwaM1 GLU 249 HG2 -0.14 -0.04 0.03 -0.04 2.34 2.15 1iwaM1 GLU 249 HG3 -0.31 0.09 -0.11 -0.04 2.34 1.98 1iwaM1 MET 250 H -0.20 0.35 -0.29 -0.55 8.47 7.78 1iwaM1 MET 250 HA -0.31 0.19 0.44 -0.75 4.52 4.08 1iwaM1 MET 250 HB2 -0.33 0.06 0.21 -0.04 2.15 2.05 1iwaM1 MET 250 HB3 -0.35 -0.02 -0.02 -0.04 2.03 1.60 1iwaM1 MET 250 HG2 -0.22 0.35 0.11 -0.04 2.63 2.83 1iwaM1 MET 250 HG3 -0.20 0.06 0.02 -0.04 2.56 2.40 1iwaM1 MET 250 HE3 -0.19 -0.00 -0.15 -0.04 2.10 1.72 1iwaM1 TYR 251 H -0.16 0.57 -0.09 -0.55 8.29 8.06 1iwaM1 TYR 251 HA -0.44 0.05 0.44 -0.75 4.56 3.86 1iwaM1 TYR 251 HB2 -0.11 0.10 0.19 -0.04 3.06 3.20 1iwaM1 TYR 251 HB3 -0.09 -0.01 -0.03 -0.04 2.98 2.82 1iwaM1 TYR 251 HD2 -0.29 -0.05 -0.06 -0.04 7.15 6.71 1iwaM1 TYR 251 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1iwaM1 ALA 252 H -0.04 0.52 -0.11 -0.55 8.40 8.22 1iwaM1 ALA 252 HA 0.05 0.03 0.37 -0.75 4.34 4.03 1iwaM1 ALA 252 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1iwaM1 ARG 253 H -0.37 0.49 -0.20 -0.55 8.46 7.83 1iwaM1 ARG 253 HA -0.55 -0.01 0.52 -0.75 4.34 3.55 1iwaM1 ARG 253 HB2 -0.46 0.15 0.19 -0.04 1.90 1.74 1iwaM1 ARG 253 HB3 -0.42 -0.01 0.03 -0.04 1.80 1.35 1iwaM1 ARG 253 HG2 -3.46 -0.11 -0.00 -0.04 1.67 -1.94 1iwaM1 ARG 253 HG3 -1.23 0.10 0.05 -0.04 1.67 0.55 1iwaM1 ARG 253 HD2 -0.61 0.15 -0.12 -0.04 3.22 2.61 1iwaM1 ARG 253 HD3 -0.93 0.04 -0.02 -0.04 3.22 2.27 1iwaM1 ALA 254 H -0.28 0.68 -0.01 -0.55 8.40 8.24 1iwaM1 ALA 254 HA -0.19 0.01 0.41 -0.75 4.34 3.81 1iwaM1 ALA 254 HB3 -1.12 0.01 0.09 -0.04 1.41 0.35 1iwaM1 ASN 255 H -0.04 0.90 -0.04 -0.55 8.53 8.80 1iwaM1 ASN 255 HA 0.44 0.07 0.40 -0.75 4.76 4.92 1iwaM1 ASN 255 HB2 0.14 0.08 0.12 -0.04 2.88 3.18 1iwaM1 ASN 255 HB3 0.21 -0.05 -0.02 -0.04 2.79 2.89 1iwaM1 ASN 255 HD21 0.08 -0.04 -0.05 -0.04 7.03 6.98 1iwaM1 ASN 255 HD22 0.07 -0.06 -0.17 -0.04 7.74 7.54 1iwaM1 PHE 256 H 0.36 0.41 -0.30 -0.55 8.34 8.26 1iwaM1 PHE 256 HA 0.19 0.02 0.48 -0.75 4.62 4.56 1iwaM1 PHE 256 HB2 0.36 0.08 0.16 -0.04 3.15 3.71 1iwaM1 PHE 256 HB3 0.50 0.08 0.13 -0.04 3.06 3.73 1iwaM1 PHE 256 HD2 0.20 0.01 0.03 -0.04 7.28 7.48 1iwaM1 PHE 256 HE2 -0.03 0.00 0.04 -0.04 7.38 7.35 1iwaM1 PHE 256 HZ -0.05 -0.01 0.00 -0.04 7.32 7.22 1iwaM1 ALA 257 H 0.38 0.49 -0.16 -0.55 8.40 8.56 1iwaM1 ALA 257 HA 0.05 -0.05 0.43 -0.75 4.34 4.01 1iwaM1 ALA 257 HB3 0.12 0.04 0.11 -0.04 1.41 1.64 1iwaM1 LYS 258 H 0.30 0.42 -0.25 -0.55 8.42 8.33 1iwaM1 LYS 258 HA 0.19 0.13 0.35 -0.75 4.32 4.24 1iwaM1 LYS 258 HB2 0.58 -0.01 0.06 -0.04 1.87 2.46 1iwaM1 LYS 258 HB3 0.34 0.11 0.19 -0.04 1.79 2.39 1iwaM1 LYS 258 HG2 0.10 0.01 -0.14 -0.04 1.46 1.38 1iwaM1 LYS 258 HG3 0.05 0.09 0.00 -0.04 1.46 1.56 1iwaM1 LYS 258 HD2 0.16 -0.02 -0.08 -0.04 1.69 1.71 1iwaM1 LYS 258 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1iwaM1 LYS 258 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 1iwaM1 LYS 258 HE3 0.53 -0.03 -0.01 -0.04 2.99 3.44 1iwaM1 GLU 259 H 0.19 0.50 -0.13 -0.55 8.60 8.62 1iwaM1 GLU 259 HA 0.10 0.02 0.42 -0.75 4.29 4.07 1iwaM1 GLU 259 HB2 0.23 0.08 0.28 -0.04 2.09 2.64 1iwaM1 GLU 259 HB3 0.13 -0.06 -0.03 -0.04 1.99 1.99 1iwaM1 GLU 259 HG2 0.14 -0.03 0.05 -0.04 2.34 2.45 1iwaM1 GLU 259 HG3 0.18 0.06 0.05 -0.04 2.34 2.59 1iwaM1 LEU 260 H -0.07 0.53 -0.06 -0.55 8.37 8.22 1iwaM1 LEU 260 HA -0.05 0.02 0.45 -0.75 4.35 4.01 1iwaM1 LEU 260 HB2 -0.14 0.01 0.09 -0.04 1.64 1.56 1iwaM1 LEU 260 HB3 -0.12 -0.06 0.14 -0.04 1.64 1.56 1iwaM1 LEU 260 HG -0.72 0.25 0.08 -0.04 1.64 1.21 1iwaM1 LEU 260 HD13 -0.59 -0.03 -0.14 -0.04 0.93 0.13 1iwaM1 LEU 260 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.59 1iwaM1 GLY 261 H 0.03 0.36 -0.73 -0.55 8.43 7.54 1iwaM1 GLY 261 HA2 0.03 0.11 0.28 -0.51 4.01 3.93 1iwaM1 GLY 261 HA3 0.02 0.04 0.61 -0.51 4.01 4.17 1iwaM1 SER 262 H 0.03 0.27 -0.06 -0.55 8.46 8.15 1iwaM1 SER 262 HA 0.05 -0.04 0.42 -0.75 4.49 4.16 1iwaM1 SER 262 HB2 0.00 -0.06 0.16 -0.04 3.95 4.01 1iwaM1 SER 262 HB3 0.05 0.03 0.03 -0.04 3.93 3.99 1iwaM1 VAL 263 H 0.09 0.05 0.28 -0.55 8.24 8.10 1iwaM1 VAL 263 HA 0.05 0.28 0.64 -0.75 4.13 4.35 1iwaM1 VAL 263 HB 0.08 0.10 0.16 -0.04 2.12 2.42 1iwaM1 VAL 263 HG13 0.20 -0.04 -0.12 -0.04 0.97 0.96 1iwaM1 VAL 263 HG23 0.08 0.00 0.06 -0.04 0.95 1.05 1iwaM1 ILE 264 H 0.05 0.10 -0.12 -0.55 8.25 7.73 1iwaM1 ILE 264 HA -0.04 0.14 0.72 -0.75 4.18 4.25 1iwaM1 ILE 264 HB -0.08 0.14 -0.35 -0.04 1.89 1.56 1iwaM1 ILE 264 HG12 -0.43 -0.02 -0.21 -0.04 1.49 0.78 1iwaM1 ILE 264 HG13 -0.35 0.13 -0.02 -0.04 1.21 0.94 1iwaM1 ILE 264 HG23 -0.02 -0.04 -0.37 -0.04 0.93 0.46 1iwaM1 ILE 264 HD13 -0.96 -0.03 -0.23 -0.04 0.88 -0.38 1iwaM1 ILE 265 H -0.11 0.75 0.32 -0.55 8.25 8.67 1iwaM1 ILE 265 HA -0.05 -0.01 0.89 -0.75 4.18 4.25 1iwaM1 ILE 265 HB -0.03 0.07 0.21 -0.04 1.89 2.09 1iwaM1 ILE 265 HG12 0.08 0.14 -0.08 -0.04 1.49 1.59 1iwaM1 ILE 265 HG13 -0.01 -0.12 -0.31 -0.04 1.21 0.72 1iwaM1 ILE 265 HG23 0.06 0.00 -0.19 -0.04 0.93 0.76 1iwaM1 ILE 265 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 1iwaM1 MET 266 H -0.03 0.56 0.14 -0.55 8.47 8.59 1iwaM1 MET 266 HA -0.01 0.26 0.94 -0.75 4.52 4.95 1iwaM1 MET 266 HB2 0.27 -0.02 -0.05 -0.04 2.15 2.31 1iwaM1 MET 266 HB3 0.04 -0.02 -0.27 -0.04 2.03 1.75 1iwaM1 MET 266 HG2 0.05 0.00 -0.62 -0.04 2.63 2.02 1iwaM1 MET 266 HG3 0.06 -0.09 -0.31 -0.04 2.56 2.18 1iwaM1 MET 266 HE3 0.14 -0.05 -0.27 -0.04 2.10 1.89 1iwaM1 ILE 267 H 0.03 0.63 0.36 -0.55 8.25 8.72 1iwaM1 ILE 267 HA -0.03 0.02 0.76 -0.75 4.18 4.17 1iwaM1 ILE 267 HB -0.05 -0.01 0.00 -0.04 1.89 1.79 1iwaM1 ILE 267 HG12 -0.04 0.18 -0.05 -0.04 1.49 1.54 1iwaM1 ILE 267 HG13 -0.03 -0.12 -0.18 -0.04 1.21 0.83 1iwaM1 ILE 267 HG23 -0.08 0.01 -0.26 -0.04 0.93 0.56 1iwaM1 ILE 267 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 1iwaM1 ASP 268 H -0.04 0.17 0.19 -0.55 8.40 8.17 1iwaM1 ASP 268 HA 0.02 0.17 1.08 -0.75 4.63 5.15 1iwaM1 ASP 268 HB2 -0.05 0.02 0.11 -0.04 2.71 2.75 1iwaM1 ASP 268 HB3 -0.04 -0.06 0.11 -0.04 2.70 2.66 1iwaM1 LEU 270 H 0.04 0.64 0.34 -0.55 8.37 8.85 1iwaM1 LEU 270 HA 0.04 0.05 0.28 -0.75 4.35 3.96 1iwaM1 LEU 270 HB2 0.07 0.00 0.03 -0.04 1.64 1.71 1iwaM1 LEU 270 HB3 0.06 0.08 -0.15 -0.04 1.64 1.59 1iwaM1 LEU 270 HG 0.09 0.04 -0.16 -0.04 1.64 1.57 1iwaM1 LEU 270 HD13 0.22 -0.01 -0.02 -0.04 0.93 1.08 1iwaM1 LEU 270 HD23 0.20 0.02 -0.11 -0.04 0.89 0.97 1iwaM1 VAL 271 H -0.01 -0.11 -0.70 -0.55 8.24 6.87 1iwaM1 VAL 271 HA -0.03 0.16 0.39 -0.75 4.13 3.90 1iwaM1 VAL 271 HB -0.02 -0.12 -0.04 -0.04 2.12 1.90 1iwaM1 VAL 271 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 1iwaM1 VAL 271 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 1iwaM1 ILE 272 H -0.04 0.54 -0.22 -0.55 8.25 7.98 1iwaM1 ILE 272 HA -0.06 0.12 0.47 -0.75 4.18 3.96 1iwaM1 ILE 272 HB -0.08 -0.01 0.07 -0.04 1.89 1.83 1iwaM1 ILE 272 HG12 -0.03 0.22 0.02 -0.04 1.49 1.65 1iwaM1 ILE 272 HG13 -0.04 0.11 -0.29 -0.04 1.21 0.95 1iwaM1 ILE 272 HG23 -0.07 -0.00 0.09 -0.04 0.93 0.90 1iwaM1 ILE 272 HD13 -0.07 -0.04 -0.19 -0.04 0.88 0.54 1iwaM1 GLY 273 H -0.06 0.25 -0.33 -0.55 8.43 7.74 1iwaM1 GLY 273 HA2 -0.23 0.09 0.30 -0.51 4.01 3.66 1iwaM1 GLY 273 HA3 -0.11 0.20 0.81 -0.51 4.01 4.41 1iwaM1 TYR 274 H -0.30 0.23 0.11 -0.55 8.29 7.78 1iwaM1 TYR 274 HA 0.00 0.11 0.32 -0.75 4.56 4.25 1iwaM1 TYR 274 HB2 -0.05 -0.02 0.04 -0.04 3.06 3.00 1iwaM1 TYR 274 HB3 -0.04 0.00 -0.04 -0.04 2.98 2.86 1iwaM1 TYR 274 HD2 -0.03 -0.01 -0.07 -0.04 7.15 7.00 1iwaM1 TYR 274 HE2 0.03 0.04 -0.06 -0.04 6.85 6.83 1iwaM1 THR 275 H 0.06 0.13 -0.13 -0.55 8.28 7.79 1iwaM1 THR 275 HA 0.04 0.12 0.52 -0.75 4.39 4.32 1iwaM1 THR 275 HB 0.00 0.02 0.07 -0.04 4.32 4.37 1iwaM1 THR 275 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.10 1iwaM1 ALA 276 H -0.02 0.17 -0.28 -0.55 8.40 7.73 1iwaM1 ALA 276 HA -0.08 0.06 0.42 -0.75 4.34 3.98 1iwaM1 ALA 276 HB3 -0.08 0.04 -0.06 -0.04 1.41 1.27 1iwaM1 ILE 277 H 0.02 0.46 -0.29 -0.55 8.25 7.90 1iwaM1 ILE 277 HA -0.00 0.01 0.28 -0.75 4.18 3.72 1iwaM1 ILE 277 HB 0.10 0.08 0.07 -0.04 1.89 2.10 1iwaM1 ILE 277 HG12 0.02 -0.05 -0.15 -0.04 1.49 1.26 1iwaM1 ILE 277 HG13 0.02 0.12 -0.10 -0.04 1.21 1.21 1iwaM1 ILE 277 HG23 0.05 0.01 -0.25 -0.04 0.93 0.70 1iwaM1 ILE 277 HD13 0.14 -0.04 -0.22 -0.04 0.88 0.72 1iwaM1 GLN 278 H 0.05 0.45 -0.14 -0.55 8.47 8.28 1iwaM1 GLN 278 HA 0.05 0.18 0.46 -0.75 4.36 4.29 1iwaM1 GLN 278 HB2 0.04 -0.01 0.20 -0.04 2.15 2.34 1iwaM1 GLN 278 HB3 0.04 0.06 0.08 -0.04 2.02 2.15 1iwaM1 GLN 278 HG2 0.07 0.11 0.13 -0.04 2.40 2.67 1iwaM1 GLN 278 HG3 0.06 0.03 0.12 -0.04 2.39 2.55 1iwaM1 GLN 278 HE21 0.04 0.54 0.21 -0.04 6.97 7.72 1iwaM1 GLN 278 HE22 0.09 0.08 0.12 -0.04 7.69 7.94 1iwaM1 THR 279 H 0.01 0.38 -0.29 -0.55 8.28 7.83 1iwaM1 THR 279 HA 0.07 0.06 0.45 -0.75 4.39 4.21 1iwaM1 THR 279 HB -0.10 0.08 0.13 -0.04 4.32 4.39 1iwaM1 THR 279 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1iwaM1 MET 280 H -0.01 0.50 -0.22 -0.55 8.47 8.18 1iwaM1 MET 280 HA 0.11 -0.00 0.39 -0.75 4.52 4.26 1iwaM1 MET 280 HB2 -0.01 0.12 0.08 -0.04 2.15 2.30 1iwaM1 MET 280 HB3 0.01 -0.05 -0.10 -0.04 2.03 1.85 1iwaM1 MET 280 HG2 -0.15 0.19 -0.00 -0.04 2.63 2.63 1iwaM1 MET 280 HG3 -0.13 -0.10 -0.10 -0.04 2.56 2.19 1iwaM1 MET 280 HE3 -0.38 0.01 -0.08 -0.04 2.10 1.60 1iwaM1 ALA 281 H 0.06 0.54 -0.16 -0.55 8.40 8.30 1iwaM1 ALA 281 HA 0.07 -0.03 0.34 -0.75 4.34 3.97 1iwaM1 ALA 281 HB3 0.04 0.01 0.00 -0.04 1.41 1.43 1iwaM1 LYS 282 H 0.10 0.42 -0.25 -0.55 8.42 8.13 1iwaM1 LYS 282 HA 0.05 0.10 0.46 -0.75 4.32 4.17 1iwaM1 LYS 282 HB2 0.07 0.07 0.16 -0.04 1.87 2.13 1iwaM1 LYS 282 HB3 0.13 0.04 0.15 -0.04 1.79 2.07 1iwaM1 LYS 282 HG2 0.04 -0.03 -0.10 -0.04 1.46 1.33 1iwaM1 LYS 282 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 1iwaM1 LYS 282 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 1iwaM1 LYS 282 HD3 0.08 -0.04 -0.02 -0.04 1.68 1.66 1iwaM1 LYS 282 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1iwaM1 LYS 282 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 1iwaM1 TRP 283 H 0.33 0.47 -0.09 -0.55 7.97 8.13 1iwaM1 TRP 283 HA 0.06 -0.00 0.33 -0.75 4.62 4.26 1iwaM1 TRP 283 HB2 0.24 -0.01 0.09 -0.04 3.23 3.51 1iwaM1 TRP 283 HB3 0.09 0.07 0.13 -0.04 3.23 3.47 1iwaM1 TRP 283 HD1 0.09 -0.03 -0.03 -0.04 7.22 7.21 1iwaM1 TRP 283 HE1 0.04 -0.02 -0.07 -0.04 10.20 10.11 1iwaM1 TRP 283 HE3 0.03 0.07 -0.30 -0.04 7.59 7.35 1iwaM1 TRP 283 HZ2 0.07 -0.02 -0.23 -0.04 7.44 7.23 1iwaM1 TRP 283 HZ3 0.01 -0.01 -0.19 -0.04 7.13 6.90 1iwaM1 TRP 283 HH2 0.05 0.09 -0.13 -0.04 7.19 7.15 1iwaM1 ALA 284 H 0.35 0.70 -0.18 -0.55 8.40 8.72 1iwaM1 ALA 284 HA -0.12 -0.01 0.32 -0.75 4.34 3.78 1iwaM1 ALA 284 HB3 0.16 0.07 0.01 -0.04 1.41 1.61 1iwaM1 ARG 285 H 0.00 0.52 -0.16 -0.55 8.46 8.27 1iwaM1 ARG 285 HA -0.06 0.08 0.50 -0.75 4.34 4.11 1iwaM1 ARG 285 HB2 -0.01 0.01 0.22 -0.04 1.90 2.07 1iwaM1 ARG 285 HB3 -0.01 0.09 0.28 -0.04 1.80 2.12 1iwaM1 ARG 285 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.60 1iwaM1 ARG 285 HG3 -0.04 -0.06 -0.25 -0.04 1.67 1.28 1iwaM1 ARG 285 HD2 -0.03 -0.10 0.05 -0.04 3.22 3.10 1iwaM1 ARG 285 HD3 -0.04 -0.02 0.22 -0.04 3.22 3.33 1iwaM1 ASP 286 H -0.16 0.51 -0.18 -0.55 8.40 8.03 1iwaM1 ASP 286 HA -0.13 0.07 0.58 -0.75 4.63 4.40 1iwaM1 ASP 286 HB2 -0.22 0.06 0.07 -0.04 2.71 2.57 1iwaM1 ASP 286 HB3 -0.17 -0.09 0.10 -0.04 2.70 2.50 1iwaM1 ASN 287 H -0.42 0.29 -0.46 -0.55 8.53 7.40 1iwaM1 ASN 287 HA -0.32 0.16 0.86 -0.75 4.76 4.71 1iwaM1 ASN 287 HB2 -1.64 0.07 -0.01 -0.04 2.88 1.25 1iwaM1 ASN 287 HB3 -0.70 -0.04 0.11 -0.04 2.79 2.11 1iwaM1 ASN 287 HD21 -0.78 -0.12 -0.10 -0.04 7.03 5.98 1iwaM1 ASN 287 HD22 -2.30 0.25 -0.07 -0.04 7.74 5.59 1iwaM1 ASP 288 H -0.18 0.23 -0.18 -0.55 8.40 7.73 1iwaM1 ASP 288 HA -0.08 0.05 0.30 -0.75 4.63 4.14 1iwaM1 ASP 288 HB2 -0.06 0.08 0.04 -0.04 2.71 2.73 1iwaM1 ASP 288 HB3 -0.04 -0.03 0.11 -0.04 2.70 2.69 1iwaM1 MET 289 H -0.11 0.43 -0.07 -0.55 8.47 8.17 1iwaM1 MET 289 HA 0.00 0.27 0.87 -0.75 4.52 4.91 1iwaM1 MET 289 HB2 -0.01 0.20 -0.25 -0.04 2.15 2.05 1iwaM1 MET 289 HB3 0.08 -0.14 -0.11 -0.04 2.03 1.83 1iwaM1 MET 289 HG2 0.43 -0.12 -0.23 -0.04 2.63 2.67 1iwaM1 MET 289 HG3 0.11 0.04 -0.30 -0.04 2.56 2.38 1iwaM1 MET 289 HE3 0.23 -0.01 -0.20 -0.04 2.10 2.09 1iwaM1 ILE 290 H -0.01 0.51 0.20 -0.55 8.25 8.40 1iwaM1 ILE 290 HA -0.08 0.04 0.53 -0.75 4.18 3.92 1iwaM1 ILE 290 HB -0.17 -0.09 0.18 -0.04 1.89 1.76 1iwaM1 ILE 290 HG12 -0.01 -0.04 -0.05 -0.04 1.49 1.35 1iwaM1 ILE 290 HG13 -0.00 0.24 0.11 -0.04 1.21 1.52 1iwaM1 ILE 290 HG23 -0.38 -0.04 -0.20 -0.04 0.93 0.27 1iwaM1 ILE 290 HD13 0.12 -0.01 -0.10 -0.04 0.88 0.84 1iwaM1 LEU 291 H -0.12 0.13 0.17 -0.55 8.37 7.99 1iwaM1 LEU 291 HA -0.09 0.23 0.90 -0.75 4.35 4.64 1iwaM1 LEU 291 HB2 0.03 0.16 -0.06 -0.04 1.64 1.73 1iwaM1 LEU 291 HB3 -0.04 -0.12 0.24 -0.04 1.64 1.68 1iwaM1 LEU 291 HG -0.04 -0.09 -0.31 -0.04 1.64 1.15 1iwaM1 LEU 291 HD13 0.02 0.01 -0.20 -0.04 0.93 0.71 1iwaM1 LEU 291 HD23 0.03 0.04 -0.26 -0.04 0.89 0.67 1iwaM1 HIS 292 H -0.17 0.73 0.31 -0.55 8.41 8.74 1iwaM1 HIS 292 HA -0.24 0.04 0.82 -0.75 4.63 4.50 1iwaM1 HIS 292 HB2 -0.89 0.06 -0.09 -0.04 3.26 2.30 1iwaM1 HIS 292 HB3 -0.49 0.05 0.10 -0.04 3.20 2.82 1iwaM1 HIS 292 HD2 0.10 -0.10 -0.36 -0.04 6.97 6.57 1iwaM1 HIS 292 HE1 0.39 -0.02 -0.25 -0.04 7.75 7.82 1iwaM1 LEU 293 H -0.51 0.51 0.10 -0.55 8.37 7.93 1iwaM1 LEU 293 HA -0.13 0.23 1.08 -0.75 4.35 4.77 1iwaM1 LEU 293 HB2 -0.08 -0.00 -0.07 -0.04 1.64 1.44 1iwaM1 LEU 293 HB3 -0.13 0.29 0.24 -0.04 1.64 1.99 1iwaM1 LEU 293 HG -0.07 -0.15 -0.54 -0.04 1.64 0.84 1iwaM1 LEU 293 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1iwaM1 LEU 293 HD23 0.03 0.01 -0.12 -0.04 0.89 0.76 1iwaM1 HIS 294 H 0.00 0.68 0.36 -0.55 8.41 8.90 1iwaM1 HIS 294 HA -0.65 0.09 0.77 -0.75 4.63 4.09 1iwaM1 HIS 294 HB2 -0.01 0.11 0.02 -0.04 3.26 3.34 1iwaM1 HIS 294 HB3 -0.08 -0.02 0.22 -0.04 3.20 3.28 1iwaM1 HIS 294 HD2 0.06 0.08 -0.03 -0.04 6.97 7.04 1iwaM1 HIS 294 HE1 -0.07 0.01 -0.06 -0.04 7.75 7.58 1iwaM1 ARG 295 H -0.63 0.19 0.18 -0.55 8.46 7.66 1iwaM1 ARG 295 HA -0.02 0.17 0.36 -0.75 4.34 4.09 1iwaM1 ARG 295 HB2 -0.21 -0.11 0.18 -0.04 1.90 1.73 1iwaM1 ARG 295 HB3 -0.12 0.19 0.14 -0.04 1.80 1.97 1iwaM1 ARG 295 HG2 -0.27 0.03 0.20 -0.04 1.67 1.60 1iwaM1 ARG 295 HG3 -0.51 -0.13 0.07 -0.04 1.67 1.06 1iwaM1 ARG 295 HD2 -0.18 -0.01 -0.02 -0.04 3.22 2.97 1iwaM1 ARG 295 HD3 -0.27 -0.11 -0.03 -0.04 3.22 2.78 1iwaM1 ALA 296 H 0.47 0.11 -0.81 -0.55 8.40 7.62 1iwaM1 ALA 296 HA 0.15 -0.04 0.30 -0.75 4.34 4.00 1iwaM1 ALA 296 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 1iwaM1 GLY 297 H -0.01 0.07 0.12 -0.55 8.43 8.07 1iwaM1 GLY 297 HA2 -0.05 0.01 0.35 -0.51 4.01 3.81 1iwaM1 GLY 297 HA3 -0.02 0.21 0.58 -0.51 4.01 4.27 1iwaM1 ASN 298 H -0.09 0.67 -0.14 -0.55 8.53 8.42 1iwaM1 ASN 298 HA -0.41 0.11 0.36 -0.75 4.76 4.06 1iwaM1 ASN 298 HB2 -0.05 0.13 0.15 -0.04 2.88 3.07 1iwaM1 ASN 298 HB3 -0.25 -0.12 0.14 -0.04 2.79 2.52 1iwaM1 ASN 298 HD21 -0.46 0.02 -0.06 -0.04 7.03 6.49 1iwaM1 ASN 298 HD22 -0.48 -0.05 -0.08 -0.04 7.74 7.08 1iwaM1 SER 299 H -0.23 0.10 -0.11 -0.55 8.46 7.68 1iwaM1 SER 299 HA -0.23 0.03 0.32 -0.75 4.49 3.86 1iwaM1 SER 299 HB2 -0.13 -0.00 -0.02 -0.04 3.95 3.76 1iwaM1 SER 299 HB3 -0.11 0.05 0.08 -0.04 3.93 3.90 1iwaM1 THR 300 H -0.31 0.37 -0.78 -0.55 8.28 7.01 1iwaM1 THR 300 HA -0.07 0.03 0.43 -0.75 4.39 4.02 1iwaM1 THR 300 HB -0.14 0.61 0.22 -0.04 4.32 4.97 1iwaM1 THR 300 HG23 0.09 -0.01 -0.11 -0.04 1.22 1.15 1iwaM1 TYR 301 H -0.69 0.33 -0.05 -0.55 8.29 7.34 1iwaM1 TYR 301 HA 0.05 0.23 0.89 -0.75 4.56 4.98 1iwaM1 TYR 301 HB2 -0.00 -0.09 0.17 -0.04 3.06 3.09 1iwaM1 TYR 301 HB3 0.01 0.05 -0.07 -0.04 2.98 2.93 1iwaM1 TYR 301 HD2 0.02 0.03 -0.23 -0.04 7.15 6.93 1iwaM1 TYR 301 HE2 0.05 -0.04 -0.08 -0.04 6.85 6.74 1iwaM1 SER 302 H -0.31 0.06 0.13 -0.55 8.46 7.78 1iwaM1 SER 302 HA 0.16 0.39 0.92 -0.75 4.49 5.21 1iwaM1 SER 302 HB2 0.10 -0.15 0.20 -0.04 3.95 4.06 1iwaM1 SER 302 HB3 0.08 0.04 0.03 -0.04 3.93 4.04 1iwaM1 ARG 303 H -0.01 0.17 -0.15 -0.55 8.46 7.92 1iwaM1 ARG 303 HA 0.01 0.08 0.68 -0.75 4.34 4.35 1iwaM1 ARG 303 HB2 -0.05 0.00 0.15 -0.04 1.90 1.96 1iwaM1 ARG 303 HB3 -0.00 0.05 0.12 -0.04 1.80 1.92 1iwaM1 ARG 303 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.61 1iwaM1 ARG 303 HG3 0.01 -0.00 -0.21 -0.04 1.67 1.42 1iwaM1 ARG 303 HD2 -0.00 -0.00 0.12 -0.04 3.22 3.29 1iwaM1 ARG 303 HD3 -0.04 -0.04 0.05 -0.04 3.22 3.15 1iwaM1 GLN 304 H 0.07 0.12 -0.02 -0.55 8.47 8.09 1iwaM1 GLN 304 HA 0.06 0.10 0.57 -0.75 4.36 4.33 1iwaM1 GLN 304 HB2 0.11 0.16 0.08 -0.04 2.15 2.46 1iwaM1 GLN 304 HB3 0.08 -0.12 0.09 -0.04 2.02 2.02 1iwaM1 GLN 304 HG2 0.05 0.01 0.04 -0.04 2.40 2.46 1iwaM1 GLN 304 HG3 0.05 0.04 0.03 -0.04 2.39 2.47 1iwaM1 GLN 304 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1iwaM1 GLN 304 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 1iwaM1 LYS 305 H 0.07 0.13 0.14 -0.55 8.42 8.20 1iwaM1 LYS 305 HA 0.10 0.16 0.44 -0.75 4.32 4.27 1iwaM1 LYS 305 HB2 0.07 0.13 0.17 -0.04 1.87 2.20 1iwaM1 LYS 305 HB3 0.06 -0.03 0.10 -0.04 1.79 1.87 1iwaM1 LYS 305 HG2 0.07 -0.02 -0.10 -0.04 1.46 1.37 1iwaM1 LYS 305 HG3 0.11 0.00 0.06 -0.04 1.46 1.60 1iwaM1 LYS 305 HD2 0.06 -0.12 0.11 -0.04 1.69 1.71 1iwaM1 LYS 305 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1iwaM1 LYS 305 HE2 0.04 -0.07 -0.07 -0.04 2.99 2.85 1iwaM1 LYS 305 HE3 0.12 0.00 -0.05 -0.04 2.99 3.02 1iwaM1 ASN 306 H 0.09 -0.03 -0.13 -0.55 8.53 7.91 1iwaM1 ASN 306 HA 0.08 0.20 0.61 -0.75 4.76 4.89 1iwaM1 ASN 306 HB2 0.08 0.05 -0.04 -0.04 2.88 2.92 1iwaM1 ASN 306 HB3 0.05 -0.03 -0.02 -0.04 2.79 2.75 1iwaM1 ASN 306 HD21 0.07 0.00 -0.06 -0.04 7.03 7.00 1iwaM1 ASN 306 HD22 0.08 0.04 -0.12 -0.04 7.74 7.70 1iwaM1 HIS 307 H 0.19 0.08 -0.21 -0.55 8.41 7.92 1iwaM1 HIS 307 HA 0.18 0.27 0.60 -0.75 4.63 4.92 1iwaM1 HIS 307 HB2 0.10 -0.02 -0.23 -0.04 3.26 3.08 1iwaM1 HIS 307 HB3 0.11 -0.07 0.01 -0.04 3.20 3.20 1iwaM1 HIS 307 HD2 0.15 -0.06 -0.13 -0.04 6.97 6.88 1iwaM1 HIS 307 HE1 0.23 0.21 0.14 -0.04 7.75 8.29 1iwaM1 GLY 308 H -0.12 0.63 0.44 -0.55 8.43 8.83 1iwaM1 GLY 308 HA2 0.03 -0.04 0.39 -0.51 4.01 3.88 1iwaM1 GLY 308 HA3 0.17 0.43 1.11 -0.51 4.01 5.21 1iwaM1 MET 309 H 0.22 0.59 0.17 -0.55 8.47 8.90 1iwaM1 MET 309 HA 0.06 0.16 0.95 -0.75 4.52 4.94 1iwaM1 MET 309 HB2 -0.12 -0.07 -0.01 -0.04 2.15 1.91 1iwaM1 MET 309 HB3 -0.16 0.03 -0.04 -0.04 2.03 1.82 1iwaM1 MET 309 HG2 -0.02 0.02 -0.02 -0.04 2.63 2.58 1iwaM1 MET 309 HG3 -0.30 -0.03 -0.30 -0.04 2.56 1.89 1iwaM1 MET 309 HE3 -0.62 -0.01 -0.08 -0.04 2.10 1.35 1iwaM1 ASN 310 H 0.02 0.67 0.22 -0.55 8.53 8.90 1iwaM1 ASN 310 HA 0.14 0.14 0.54 -0.75 4.76 4.82 1iwaM1 ASN 310 HB2 0.10 0.07 0.15 -0.04 2.88 3.16 1iwaM1 ASN 310 HB3 0.04 0.10 0.21 -0.04 2.79 3.11 1iwaM1 ASN 310 HD21 0.25 -0.01 0.01 -0.04 7.03 7.24 1iwaM1 ASN 310 HD22 0.18 0.06 0.00 -0.04 7.74 7.94 1iwaM1 PHE 311 H 0.17 0.24 0.22 -0.55 8.34 8.42 1iwaM1 PHE 311 HA -0.16 0.04 0.35 -0.75 4.62 4.10 1iwaM1 PHE 311 HB2 -0.27 0.04 0.13 -0.04 3.15 3.01 1iwaM1 PHE 311 HB3 -1.05 0.06 0.07 -0.04 3.06 2.10 1iwaM1 PHE 311 HD2 -0.91 0.02 -0.02 -0.04 7.28 6.34 1iwaM1 PHE 311 HE2 -0.16 -0.00 -0.00 -0.04 7.38 7.17 1iwaM1 PHE 311 HZ -0.14 0.07 -0.05 -0.04 7.32 7.16 1iwaM1 ARG 312 H 0.07 0.16 -0.25 -0.55 8.46 7.88 1iwaM1 ARG 312 HA -0.23 0.10 0.41 -0.75 4.34 3.86 1iwaM1 ARG 312 HB2 0.11 0.05 -0.01 -0.04 1.90 2.00 1iwaM1 ARG 312 HB3 0.48 0.02 -0.01 -0.04 1.80 2.25 1iwaM1 ARG 312 HG2 0.19 -0.10 0.03 -0.04 1.67 1.75 1iwaM1 ARG 312 HG3 0.02 0.05 -0.04 -0.04 1.67 1.66 1iwaM1 ARG 312 HD2 0.10 -0.06 -0.08 -0.04 3.22 3.14 1iwaM1 ARG 312 HD3 0.15 -0.04 -0.17 -0.04 3.22 3.12 1iwaM1 VAL 313 H -0.25 0.40 -0.37 -0.55 8.24 7.47 1iwaM1 VAL 313 HA -0.46 0.06 0.38 -0.75 4.13 3.36 1iwaM1 VAL 313 HB -0.52 0.24 0.03 -0.04 2.12 1.82 1iwaM1 VAL 313 HG13 -1.48 -0.02 -0.24 -0.04 0.97 -0.81 1iwaM1 VAL 313 HG23 -0.26 0.01 -0.26 -0.04 0.95 0.40 1iwaM1 ILE 314 H -0.51 0.25 -0.17 -0.55 8.25 7.27 1iwaM1 ILE 314 HA -0.40 0.00 0.36 -0.75 4.18 3.38 1iwaM1 ILE 314 HB -0.29 0.11 0.10 -0.04 1.89 1.77 1iwaM1 ILE 314 HG12 0.35 -0.01 -0.04 -0.04 1.49 1.74 1iwaM1 ILE 314 HG13 0.19 -0.03 -0.03 -0.04 1.21 1.30 1iwaM1 ILE 314 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 1iwaM1 ILE 314 HD13 -0.31 0.02 -0.15 -0.04 0.88 0.39 1iwaM1 CYS 315 H -0.71 0.51 -0.32 -0.55 8.50 7.44 1iwaM1 CYS 315 HA -0.37 -0.03 0.28 -0.75 4.58 3.71 1iwaM1 CYS 315 HB2 -0.32 0.20 0.14 -0.04 2.97 2.96 1iwaM1 CYS 315 HB3 -0.17 0.07 -0.12 -0.04 2.97 2.71 1iwaM1 LYS 316 H -0.23 0.39 -0.30 -0.55 8.42 7.73 1iwaM1 LYS 316 HA 0.39 0.16 0.43 -0.75 4.32 4.54 1iwaM1 LYS 316 HB2 -0.23 0.09 0.18 -0.04 1.87 1.87 1iwaM1 LYS 316 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.69 1iwaM1 LYS 316 HG2 0.22 0.07 0.02 -0.04 1.46 1.73 1iwaM1 LYS 316 HG3 0.00 0.15 0.08 -0.04 1.46 1.65 1iwaM1 LYS 316 HD2 -0.14 -0.12 0.03 -0.04 1.69 1.41 1iwaM1 LYS 316 HD3 -0.19 -0.02 0.02 -0.04 1.68 1.45 1iwaM1 LYS 316 HE2 -0.10 0.05 -0.01 -0.04 2.99 2.89 1iwaM1 LYS 316 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 1iwaM1 TRP 317 H -0.19 0.52 -0.07 -0.55 7.97 7.68 1iwaM1 TRP 317 HA -0.22 0.03 0.32 -0.75 4.62 4.00 1iwaM1 TRP 317 HB2 -0.21 0.05 0.11 -0.04 3.23 3.14 1iwaM1 TRP 317 HB3 -0.31 -0.10 -0.02 -0.04 3.23 2.75 1iwaM1 TRP 317 HD1 -0.21 -0.00 -0.12 -0.04 7.22 6.85 1iwaM1 TRP 317 HE1 -0.18 0.00 -0.12 -0.04 10.20 9.86 1iwaM1 TRP 317 HE3 -0.31 -0.03 -0.08 -0.04 7.59 7.12 1iwaM1 TRP 317 HZ2 -0.12 0.03 -0.15 -0.04 7.44 7.16 1iwaM1 TRP 317 HZ3 -0.10 -0.01 -0.10 -0.04 7.13 6.89 1iwaM1 TRP 317 HH2 -0.09 0.03 -0.12 -0.04 7.19 6.97 1iwaM1 MET 318 H 0.03 0.80 -0.23 -0.55 8.47 8.52 1iwaM1 MET 318 HA 0.03 -0.06 0.45 -0.75 4.52 4.19 1iwaM1 MET 318 HB2 -0.05 0.16 0.03 -0.04 2.15 2.25 1iwaM1 MET 318 HB3 -0.01 -0.08 -0.06 -0.04 2.03 1.85 1iwaM1 MET 318 HG2 0.08 0.14 -0.02 -0.04 2.63 2.78 1iwaM1 MET 318 HG3 0.07 -0.08 -0.10 -0.04 2.56 2.41 1iwaM1 MET 318 HE3 0.08 0.00 -0.25 -0.04 2.10 1.89 1iwaM1 ARG 319 H -0.01 0.57 -0.22 -0.55 8.46 8.24 1iwaM1 ARG 319 HA -0.14 0.02 0.42 -0.75 4.34 3.88 1iwaM1 ARG 319 HB2 -0.19 0.15 0.16 -0.04 1.90 1.98 1iwaM1 ARG 319 HB3 -0.39 0.03 0.01 -0.04 1.80 1.41 1iwaM1 ARG 319 HG2 -0.33 -0.06 0.10 -0.04 1.67 1.34 1iwaM1 ARG 319 HG3 -0.41 -0.07 0.12 -0.04 1.67 1.26 1iwaM1 ARG 319 HD2 -1.51 -0.09 -0.06 -0.04 3.22 1.51 1iwaM1 ARG 319 HD3 -0.68 0.43 0.07 -0.04 3.22 3.00 1iwaM1 MET 320 H 0.04 0.44 -0.28 -0.55 8.47 8.13 1iwaM1 MET 320 HA 0.02 0.12 0.38 -0.75 4.52 4.28 1iwaM1 MET 320 HB2 -0.23 0.09 0.12 -0.04 2.15 2.08 1iwaM1 MET 320 HB3 -0.83 -0.10 -0.05 -0.04 2.03 1.00 1iwaM1 MET 320 HG2 -0.21 0.00 -0.04 -0.04 2.63 2.34 1iwaM1 MET 320 HG3 0.22 0.16 0.01 -0.04 2.56 2.91 1iwaM1 MET 320 HE3 -1.12 -0.02 -0.13 -0.04 2.10 0.79 1iwaM1 ALA 321 H 0.00 0.43 -0.15 -0.55 8.40 8.13 1iwaM1 ALA 321 HA 0.11 -0.03 0.36 -0.75 4.34 4.03 1iwaM1 ALA 321 HB3 0.03 -0.03 0.02 -0.04 1.41 1.40 1iwaM1 GLY 322 H -0.00 0.33 -0.45 -0.55 8.43 7.76 1iwaM1 GLY 322 HA2 -0.01 0.05 -0.97 -0.51 4.01 2.57 1iwaM1 GLY 322 HA3 0.02 0.23 0.74 -0.51 4.01 4.49 1iwaM1 VAL 323 H -0.02 0.25 0.02 -0.55 8.24 7.94 1iwaM1 VAL 323 HA -0.03 0.03 0.49 -0.75 4.13 3.87 1iwaM1 VAL 323 HB -0.03 0.09 -0.01 -0.04 2.12 2.13 1iwaM1 VAL 323 HG13 -0.07 -0.04 -0.13 -0.04 0.97 0.69 1iwaM1 VAL 323 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 1iwaM1 ASP 324 H -0.08 0.54 0.38 -0.55 8.40 8.70 1iwaM1 ASP 324 HA -0.02 0.18 0.90 -0.75 4.63 4.93 1iwaM1 ASP 324 HB2 -0.20 0.05 0.17 -0.04 2.71 2.69 1iwaM1 ASP 324 HB3 -0.07 0.03 0.01 -0.04 2.70 2.63 1iwaM1 HIS 325 H -0.06 0.28 0.31 -0.55 8.41 8.39 1iwaM1 HIS 325 HA -0.06 0.39 0.90 -0.75 4.63 5.11 1iwaM1 HIS 325 HB2 -0.11 -0.26 0.05 -0.04 3.26 2.91 1iwaM1 HIS 325 HB3 0.10 -0.00 -0.08 -0.04 3.20 3.17 1iwaM1 HIS 325 HD2 -0.03 0.34 -0.47 -0.04 6.97 6.77 1iwaM1 HIS 325 HE1 -0.26 0.02 -0.21 -0.04 7.75 7.26 1iwaM1 ILE 326 H 0.00 0.58 0.11 -0.55 8.25 8.39 1iwaM1 ILE 326 HA -0.11 0.27 0.60 -0.75 4.18 4.20 1iwaM1 ILE 326 HB -0.04 0.08 -0.27 -0.04 1.89 1.62 1iwaM1 ILE 326 HG12 0.18 0.15 -0.18 -0.04 1.49 1.60 1iwaM1 ILE 326 HG13 -0.00 -0.06 0.02 -0.04 1.21 1.13 1iwaM1 ILE 326 HG23 -0.02 0.01 -0.27 -0.04 0.93 0.61 1iwaM1 ILE 326 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.75 1iwaM1 HIS 327 H 0.06 0.16 0.22 -0.55 8.41 8.31 1iwaM1 HIS 327 HA -0.04 0.18 0.66 -0.75 4.63 4.68 1iwaM1 HIS 327 HB2 -0.22 -0.15 0.26 -0.04 3.26 3.11 1iwaM1 HIS 327 HB3 -0.16 0.03 0.10 -0.04 3.20 3.13 1iwaM1 HIS 327 HD2 0.08 0.06 -0.09 -0.04 6.97 6.98 1iwaM1 HIS 327 HE1 0.09 -0.03 -0.08 -0.04 7.75 7.69 1iwaM1 ALA 328 H 0.02 0.42 0.43 -0.55 8.40 8.73 1iwaM1 ALA 328 HA 0.22 0.13 0.84 -0.75 4.34 4.78 1iwaM1 ALA 328 HB3 0.02 0.03 0.01 -0.04 1.41 1.42 1iwaM1 GLY 329 H 0.04 0.03 0.15 -0.55 8.43 8.10 1iwaM1 GLY 329 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.82 1iwaM1 GLY 329 HA3 0.12 0.29 0.76 -0.51 4.01 4.67 1iwaM1 THR 330 H -0.04 0.37 0.21 -0.55 8.28 8.27 1iwaM1 THR 330 HA -0.03 0.17 0.68 -0.75 4.39 4.46 1iwaM1 THR 330 HB -0.09 -0.02 -0.05 -0.04 4.32 4.12 1iwaM1 THR 330 HG23 -0.12 -0.02 -0.27 -0.04 1.22 0.77 1iwaM1 VAL 331 H -0.10 0.11 0.09 -0.55 8.24 7.79 1iwaM1 VAL 331 HA -0.15 0.32 0.81 -0.75 4.13 4.35 1iwaM1 VAL 331 HB -0.51 -0.05 0.11 -0.04 2.12 1.63 1iwaM1 VAL 331 HG13 -0.59 0.07 -0.01 -0.04 0.97 0.39 1iwaM1 VAL 331 HG23 -0.34 0.01 -0.14 -0.04 0.95 0.44 1iwaM1 VAL 332 H -0.06 -0.03 0.02 -0.55 8.24 7.61 1iwaM1 VAL 332 HA 0.02 0.28 0.70 -0.75 4.13 4.37 1iwaM1 VAL 332 HB 0.07 0.05 0.17 -0.04 2.12 2.37 1iwaM1 VAL 332 HG13 0.06 -0.00 -0.02 -0.04 0.97 0.96 1iwaM1 VAL 332 HG23 0.00 -0.03 -0.07 -0.04 0.95 0.81 1iwaM1 GLY 333 H -0.06 0.01 -0.66 -0.55 8.43 7.17 1iwaM1 GLY 333 HA2 -0.09 0.21 0.39 -0.51 4.01 4.01 1iwaM1 GLY 333 HA3 -0.17 -0.01 0.19 -0.51 4.01 3.51 1iwaM1 LYS 334 H -0.54 0.39 0.05 -0.55 8.42 7.77 1iwaM1 LYS 334 HA -0.82 0.20 0.47 -0.75 4.32 3.42 1iwaM1 LYS 334 HB2 -0.45 0.01 0.08 -0.04 1.87 1.47 1iwaM1 LYS 334 HB3 -1.16 0.02 -0.01 -0.04 1.79 0.60 1iwaM1 LYS 334 HG2 -0.32 -0.02 -0.48 -0.04 1.46 0.59 1iwaM1 LYS 334 HG3 -0.24 0.02 -0.30 -0.04 1.46 0.91 1iwaM1 LYS 334 HD2 -0.15 0.07 -0.05 -0.04 1.69 1.52 1iwaM1 LYS 334 HD3 -0.20 -0.03 -0.07 -0.04 1.68 1.34 1iwaM1 LYS 334 HE2 -0.12 -0.27 0.01 -0.04 2.99 2.57 1iwaM1 LYS 334 HE3 -0.10 0.06 -0.06 -0.04 2.99 2.86 1iwaM1 LEU 335 H -0.20 0.12 -0.38 -0.55 8.37 7.36 1iwaM1 LEU 335 HA -0.13 0.16 0.97 -0.75 4.35 4.60 1iwaM1 LEU 335 HB2 -0.12 -0.01 0.06 -0.04 1.64 1.53 1iwaM1 LEU 335 HB3 -0.10 0.05 -0.00 -0.04 1.64 1.54 1iwaM1 LEU 335 HG -0.10 -0.04 -0.01 -0.04 1.64 1.45 1iwaM1 LEU 335 HD13 -0.13 -0.03 -0.30 -0.04 0.93 0.43 1iwaM1 LEU 335 HD23 -0.10 -0.03 0.04 -0.04 0.89 0.76 1iwaM1 GLU 336 H -0.08 0.05 0.11 -0.55 8.60 8.13 1iwaM1 GLU 336 HA -0.02 0.04 0.33 -0.75 4.29 3.88 1iwaM1 GLU 336 HB2 -0.03 0.02 0.16 -0.04 2.09 2.20 1iwaM1 GLU 336 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 1iwaM1 GLU 336 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 1iwaM1 GLU 336 HG3 0.02 0.05 -0.23 -0.04 2.34 2.14 1iwaM1 GLY 337 H -0.01 0.06 0.09 -0.55 8.43 8.02 1iwaM1 GLY 337 HA2 0.02 0.00 0.48 -0.51 4.01 4.01 1iwaM1 GLY 337 HA3 -0.04 0.24 0.47 -0.51 4.01 4.17 1iwaM1 ASP 338 H -0.02 0.14 0.19 -0.55 8.40 8.16 1iwaM1 ASP 338 HA -0.06 0.16 0.60 -0.75 4.63 4.58 1iwaM1 ASP 338 HB2 -0.02 0.16 0.26 -0.04 2.71 3.06 1iwaM1 ASP 338 HB3 -0.07 -0.08 0.28 -0.04 2.70 2.79 1iwaM1 PRO 339 HA -0.25 0.11 0.40 -0.51 4.44 4.19 1iwaM1 PRO 339 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 1iwaM1 PRO 339 HB3 -0.56 0.06 0.15 -0.04 2.02 1.62 1iwaM1 PRO 339 HG2 -0.03 -0.08 0.15 -0.04 2.03 2.03 1iwaM1 PRO 339 HG3 -0.04 0.09 0.12 -0.04 2.03 2.16 1iwaM1 PRO 339 HD2 -0.07 0.02 0.33 -0.04 3.68 3.92 1iwaM1 PRO 339 HD3 -0.18 0.28 0.31 -0.04 3.65 4.03 1iwaM1 ILE 340 H -0.07 0.08 -0.12 -0.55 8.25 7.60 1iwaM1 ILE 340 HA -0.06 0.17 0.52 -0.75 4.18 4.06 1iwaM1 ILE 340 HB -0.05 0.03 0.04 -0.04 1.89 1.87 1iwaM1 ILE 340 HG12 -0.00 0.02 0.00 -0.04 1.49 1.47 1iwaM1 ILE 340 HG13 -0.00 0.04 -0.03 -0.04 1.21 1.18 1iwaM1 ILE 340 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 1iwaM1 ILE 340 HD13 -0.01 -0.03 0.08 -0.04 0.88 0.88 1iwaM1 ILE 341 H -0.13 0.01 -0.10 -0.55 8.25 7.49 1iwaM1 ILE 341 HA -0.22 0.29 0.53 -0.75 4.18 4.02 1iwaM1 ILE 341 HB -0.18 -0.03 0.18 -0.04 1.89 1.82 1iwaM1 ILE 341 HG12 -0.06 -0.17 0.08 -0.04 1.49 1.30 1iwaM1 ILE 341 HG13 -0.01 0.18 -0.07 -0.04 1.21 1.26 1iwaM1 ILE 341 HG23 -0.36 0.02 -0.08 -0.04 0.93 0.47 1iwaM1 ILE 341 HD13 -0.01 0.04 -0.15 -0.04 0.88 0.71 1iwaM1 THR 342 H -0.26 0.71 -0.12 -0.55 8.28 8.05 1iwaM1 THR 342 HA -0.52 0.01 0.37 -0.75 4.39 3.50 1iwaM1 THR 342 HB -0.19 0.08 -0.05 -0.04 4.32 4.12 1iwaM1 THR 342 HG23 0.01 0.03 -0.17 -0.04 1.22 1.05 1iwaM1 ARG 343 H -0.17 0.33 -0.36 -0.55 8.46 7.70 1iwaM1 ARG 343 HA -0.11 0.08 0.40 -0.75 4.34 3.96 1iwaM1 ARG 343 HB2 -0.08 0.13 0.21 -0.04 1.90 2.12 1iwaM1 ARG 343 HB3 -0.08 0.11 0.16 -0.04 1.80 1.95 1iwaM1 ARG 343 HG2 -0.01 -0.07 0.02 -0.04 1.67 1.57 1iwaM1 ARG 343 HG3 -0.05 0.07 0.07 -0.04 1.67 1.72 1iwaM1 ARG 343 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.07 1iwaM1 ARG 343 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1iwaM1 GLY 344 H -0.18 0.37 -0.39 -0.55 8.43 7.68 1iwaM1 GLY 344 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 1iwaM1 GLY 344 HA3 -0.08 0.09 0.29 -0.51 4.01 3.81 1iwaM1 PHE 345 H -0.22 0.37 -0.10 -0.55 8.34 7.83 1iwaM1 PHE 345 HA 0.05 -0.05 0.38 -0.75 4.62 4.25 1iwaM1 PHE 345 HB2 0.31 0.21 0.18 -0.04 3.15 3.81 1iwaM1 PHE 345 HB3 0.20 -0.07 0.02 -0.04 3.06 3.18 1iwaM1 PHE 345 HD2 0.16 0.11 0.01 -0.04 7.28 7.52 1iwaM1 PHE 345 HE2 0.10 -0.06 -0.02 -0.04 7.38 7.35 1iwaM1 PHE 345 HZ 0.14 -0.03 -0.01 -0.04 7.32 7.38 1iwaM1 TYR 346 H 0.49 0.55 -0.11 -0.55 8.29 8.67 1iwaM1 TYR 346 HA 0.09 -0.00 0.40 -0.75 4.56 4.29 1iwaM1 TYR 346 HB2 0.04 0.11 0.19 -0.04 3.06 3.35 1iwaM1 TYR 346 HB3 0.04 -0.01 0.02 -0.04 2.98 2.99 1iwaM1 TYR 346 HD2 0.09 0.10 0.05 -0.04 7.15 7.35 1iwaM1 TYR 346 HE2 0.06 0.06 -0.16 -0.04 6.85 6.77 1iwaM1 LYS 347 H 0.17 0.55 -0.10 -0.55 8.42 8.48 1iwaM1 LYS 347 HA 0.10 -0.03 0.51 -0.75 4.32 4.14 1iwaM1 LYS 347 HB2 0.09 0.11 0.18 -0.04 1.87 2.21 1iwaM1 LYS 347 HB3 0.09 -0.05 0.05 -0.04 1.79 1.84 1iwaM1 LYS 347 HG2 0.06 -0.05 0.07 -0.04 1.46 1.50 1iwaM1 LYS 347 HG3 0.07 0.20 0.11 -0.04 1.46 1.79 1iwaM1 LYS 347 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1iwaM1 LYS 347 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 1iwaM1 LYS 347 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 1iwaM1 LYS 347 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1iwaM1 THR 348 H 0.15 0.51 -0.13 -0.55 8.28 8.26 1iwaM1 THR 348 HA 0.30 -0.02 0.30 -0.75 4.39 4.22 1iwaM1 THR 348 HB 0.11 0.14 0.10 -0.04 4.32 4.63 1iwaM1 THR 348 HG23 0.22 -0.00 -0.06 -0.04 1.22 1.34 1iwaM1 LEU 349 H 0.03 0.28 -0.42 -0.55 8.37 7.71 1iwaM1 LEU 349 HA -0.21 0.09 0.65 -0.75 4.35 4.12 1iwaM1 LEU 349 HB2 -0.12 0.10 0.10 -0.04 1.64 1.68 1iwaM1 LEU 349 HB3 -0.15 -0.01 -0.01 -0.04 1.64 1.43 1iwaM1 LEU 349 HG -0.06 0.09 -0.05 -0.04 1.64 1.58 1iwaM1 LEU 349 HD13 -0.12 -0.05 -0.16 -0.04 0.93 0.55 1iwaM1 LEU 349 HD23 -0.14 -0.03 -0.12 -0.04 0.89 0.56 1iwaM1 LEU 350 H -0.02 0.33 0.07 -0.55 8.37 8.20 1iwaM1 LEU 350 HA -0.10 0.11 0.99 -0.75 4.35 4.59 1iwaM1 LEU 350 HB2 0.02 0.04 0.20 -0.04 1.64 1.87 1iwaM1 LEU 350 HB3 0.00 -0.10 -0.02 -0.04 1.64 1.47 1iwaM1 LEU 350 HG 0.02 -0.13 0.06 -0.04 1.64 1.55 1iwaM1 LEU 350 HD13 -0.05 0.03 -0.01 -0.04 0.93 0.86 1iwaM1 LEU 350 HD23 -0.01 0.01 0.10 -0.04 0.89 0.95 1iwaM1 LEU 351 H 0.03 0.39 0.23 -0.55 8.37 8.47 1iwaM1 LEU 351 HA 0.04 0.00 0.45 -0.75 4.35 4.08 1iwaM1 LEU 351 HB2 0.12 0.24 0.14 -0.04 1.64 2.10 1iwaM1 LEU 351 HB3 0.14 0.02 -0.01 -0.04 1.64 1.74 1iwaM1 LEU 351 HG 0.06 -0.04 0.12 -0.04 1.64 1.75 1iwaM1 LEU 351 HD13 0.05 -0.01 0.06 -0.04 0.93 0.99 1iwaM1 LEU 351 HD23 0.07 -0.02 0.09 -0.04 0.89 1.00 1iwaM1 PRO 352 HA 0.10 0.21 0.55 -0.51 4.44 4.79 1iwaM1 PRO 352 HB2 0.08 -0.07 0.07 -0.04 2.28 2.31 1iwaM1 PRO 352 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1iwaM1 PRO 352 HG2 0.07 -0.02 0.05 -0.04 2.03 2.10 1iwaM1 PRO 352 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 1iwaM1 PRO 352 HD2 0.06 0.05 0.27 -0.04 3.68 4.02 1iwaM1 PRO 352 HD3 0.03 0.20 0.19 -0.04 3.65 4.03 1iwaM1 LYS 353 H 0.15 0.22 -0.12 -0.55 8.42 8.12 1iwaM1 LYS 353 HA 0.16 0.13 0.72 -0.75 4.32 4.58 1iwaM1 LYS 353 HB2 0.08 0.00 -0.08 -0.04 1.87 1.83 1iwaM1 LYS 353 HB3 0.07 -0.03 -0.04 -0.04 1.79 1.76 1iwaM1 LYS 353 HG2 0.05 0.00 -0.44 -0.04 1.46 1.02 1iwaM1 LYS 353 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.32 1iwaM1 LYS 353 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 1iwaM1 LYS 353 HD3 0.04 -0.00 -0.08 -0.04 1.68 1.59 1iwaM1 LYS 353 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1iwaM1 LYS 353 HE3 0.02 -0.00 -0.12 -0.04 2.99 2.85 1iwaM1 LEU 354 H 0.04 0.66 0.18 -0.55 8.37 8.70 1iwaM1 LEU 354 HA 0.09 0.18 0.93 -0.75 4.35 4.79 1iwaM1 LEU 354 HB2 -0.03 0.15 0.15 -0.04 1.64 1.86 1iwaM1 LEU 354 HB3 0.03 0.01 -0.09 -0.04 1.64 1.55 1iwaM1 LEU 354 HG 0.12 -0.05 -0.08 -0.04 1.64 1.59 1iwaM1 LEU 354 HD13 0.34 0.05 -0.35 -0.04 0.93 0.94 1iwaM1 LEU 354 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 1iwaM1 GLU 355 H 0.04 0.23 0.13 -0.55 8.60 8.46 1iwaM1 GLU 355 HA 0.01 0.07 1.01 -0.75 4.29 4.63 1iwaM1 GLU 355 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 1iwaM1 GLU 355 HB3 -0.00 0.08 -0.04 -0.04 1.99 1.98 1iwaM1 GLU 355 HG2 0.02 0.01 -0.13 -0.04 2.34 2.20 1iwaM1 GLU 355 HG3 0.03 0.02 -0.22 -0.04 2.34 2.13 1iwaM1 ARG 356 H -0.00 0.04 -0.03 -0.55 8.46 7.91 1iwaM1 ARG 356 HA -0.07 0.24 0.09 -0.75 4.34 3.85 1iwaM1 ARG 356 HB2 -0.01 -0.06 -0.16 -0.04 1.90 1.63 1iwaM1 ARG 356 HB3 -0.05 -0.04 -0.02 -0.04 1.80 1.65 1iwaM1 ARG 356 HG2 -0.17 -0.13 -0.19 -0.04 1.67 1.14 1iwaM1 ARG 356 HG3 -0.14 0.07 -0.21 -0.04 1.67 1.35 1iwaM1 ARG 356 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1iwaM1 ARG 356 HD3 -0.06 -0.06 -0.06 -0.04 3.22 3.00 1iwaM1 ASN 357 H -0.20 0.74 0.12 -0.55 8.53 8.64 1iwaM1 ASN 357 HA -0.15 0.06 0.58 -0.75 4.76 4.49 1iwaM1 ASN 357 HB2 -0.07 0.31 -0.23 -0.04 2.88 2.85 1iwaM1 ASN 357 HB3 -0.10 -0.07 0.15 -0.04 2.79 2.74 1iwaM1 ASN 357 HD21 -0.04 -0.01 0.00 -0.04 7.03 6.94 1iwaM1 ASN 357 HD22 -0.04 0.13 0.00 -0.04 7.74 7.79 1iwaM1 LEU 358 H -0.32 0.26 0.06 -0.55 8.37 7.82 1iwaM1 LEU 358 HA -0.74 0.06 0.29 -0.75 4.35 3.21 1iwaM1 LEU 358 HB2 -0.52 0.06 0.05 -0.04 1.64 1.19 1iwaM1 LEU 358 HB3 -1.58 0.02 -0.00 -0.04 1.64 0.03 1iwaM1 LEU 358 HG -0.94 0.07 -0.01 -0.04 1.64 0.72 1iwaM1 LEU 358 HD13 -0.81 0.00 -0.12 -0.04 0.93 -0.03 1iwaM1 LEU 358 HD23 -0.31 -0.02 0.02 -0.04 0.89 0.53 1iwaM1 GLN 359 H -0.13 0.11 -0.20 -0.55 8.47 7.71 1iwaM1 GLN 359 HA 0.05 -0.01 0.27 -0.75 4.36 3.91 1iwaM1 GLN 359 HB2 -0.04 0.01 -0.01 -0.04 2.15 2.07 1iwaM1 GLN 359 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 1iwaM1 GLN 359 HG2 0.03 0.39 0.16 -0.04 2.40 2.94 1iwaM1 GLN 359 HG3 -0.04 -0.16 0.09 -0.04 2.39 2.24 1iwaM1 GLN 359 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 1iwaM1 GLN 359 HE22 0.02 0.04 0.06 -0.04 7.69 7.76 1iwaM1 GLU 360 H -0.11 0.14 -0.36 -0.55 8.60 7.72 1iwaM1 GLU 360 HA -0.08 0.10 0.46 -0.75 4.29 4.02 1iwaM1 GLU 360 HB2 -0.09 0.04 0.11 -0.04 2.09 2.11 1iwaM1 GLU 360 HB3 -0.07 0.00 0.04 -0.04 1.99 1.92 1iwaM1 GLU 360 HG2 -0.06 0.16 0.01 -0.04 2.34 2.40 1iwaM1 GLU 360 HG3 -0.06 -0.13 -0.07 -0.04 2.34 2.04 1iwaM1 GLY 361 H -0.22 0.32 -0.04 -0.55 8.43 7.94 1iwaM1 GLY 361 HA2 -0.21 0.01 0.21 -0.51 4.01 3.51 1iwaM1 GLY 361 HA3 0.01 0.21 0.82 -0.51 4.01 4.54 1iwaM1 LEU 362 H -0.18 0.27 -0.02 -0.55 8.37 7.90 1iwaM1 LEU 362 HA 0.03 0.14 0.68 -0.75 4.35 4.45 1iwaM1 LEU 362 HB2 -0.07 -0.01 0.16 -0.04 1.64 1.68 1iwaM1 LEU 362 HB3 -0.00 0.11 -0.06 -0.04 1.64 1.64 1iwaM1 LEU 362 HG 0.05 0.04 -0.07 -0.04 1.64 1.61 1iwaM1 LEU 362 HD13 0.01 -0.03 -0.28 -0.04 0.93 0.58 1iwaM1 LEU 362 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 1iwaM1 PHE 363 H 0.21 0.29 -0.06 -0.55 8.34 8.23 1iwaM1 PHE 363 HA -0.28 0.03 0.34 -0.75 4.62 3.96 1iwaM1 PHE 363 HB2 -0.80 0.00 -0.10 -0.04 3.15 2.21 1iwaM1 PHE 363 HB3 -0.57 0.01 -0.06 -0.04 3.06 2.40 1iwaM1 PHE 363 HD2 -0.31 0.08 -0.10 -0.04 7.28 6.91 1iwaM1 PHE 363 HE2 -0.53 0.06 -0.07 -0.04 7.38 6.79 1iwaM1 PHE 363 HZ -0.61 0.01 -0.08 -0.04 7.32 6.60 1iwaM1 PHE 364 H 0.07 0.10 -0.34 -0.55 8.34 7.61 1iwaM1 PHE 364 HA 0.09 0.22 0.95 -0.75 4.62 5.12 1iwaM1 PHE 364 HB2 0.00 0.03 -0.24 -0.04 3.15 2.90 1iwaM1 PHE 364 HB3 0.03 0.18 -0.10 -0.04 3.06 3.13 1iwaM1 PHE 364 HD2 0.09 0.04 -0.28 -0.04 7.28 7.08 1iwaM1 PHE 364 HE2 0.19 0.04 -0.37 -0.04 7.38 7.20 1iwaM1 PHE 364 HZ 0.06 0.04 -0.47 -0.04 7.32 6.91 1iwaM1 ASP 365 H 0.18 0.14 0.11 -0.55 8.40 8.28 1iwaM1 ASP 365 HA 0.04 0.10 0.52 -0.75 4.63 4.54 1iwaM1 ASP 365 HB2 0.06 -0.03 0.15 -0.04 2.71 2.85 1iwaM1 ASP 365 HB3 0.03 0.05 0.02 -0.04 2.70 2.75 1iwaM1 MET 366 H -0.01 0.55 0.14 -0.55 8.47 8.60 1iwaM1 MET 366 HA -0.09 0.07 0.70 -0.75 4.52 4.43 1iwaM1 MET 366 HB2 -0.10 -0.02 -0.44 -0.04 2.15 1.55 1iwaM1 MET 366 HB3 -0.25 -0.02 0.00 -0.04 2.03 1.72 1iwaM1 MET 366 HG2 -0.50 0.33 -0.15 -0.04 2.63 2.27 1iwaM1 MET 366 HG3 -0.26 -0.04 0.05 -0.04 2.56 2.26 1iwaM1 MET 366 HE3 -1.68 0.06 -0.06 -0.04 2.10 0.38 1iwaM1 GLU 367 H -0.08 0.10 0.13 -0.55 8.60 8.20 1iwaM1 GLU 367 HA 0.01 0.07 0.64 -0.75 4.29 4.25 1iwaM1 GLU 367 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.15 1iwaM1 GLU 367 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 1iwaM1 GLU 367 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 1iwaM1 GLU 367 HG3 0.00 -0.00 0.08 -0.04 2.34 2.37 1iwaM1 TRP 368 H 0.20 0.38 0.31 -0.55 7.97 8.32 1iwaM1 TRP 368 HA -0.01 0.25 0.91 -0.75 4.62 5.02 1iwaM1 TRP 368 HB2 0.00 0.22 0.01 -0.04 3.23 3.42 1iwaM1 TRP 368 HB3 -0.01 0.01 0.14 -0.04 3.23 3.33 1iwaM1 TRP 368 HD1 -0.00 -0.10 -0.37 -0.04 7.22 6.71 1iwaM1 TRP 368 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.11 1iwaM1 TRP 368 HE3 -0.03 -0.05 0.04 -0.04 7.59 7.50 1iwaM1 TRP 368 HZ2 -0.07 -0.06 -0.01 -0.04 7.44 7.26 1iwaM1 TRP 368 HZ3 -0.10 -0.04 -0.08 -0.04 7.13 6.86 1iwaM1 TRP 368 HH2 -0.10 -0.01 0.07 -0.04 7.19 7.12 1iwaM1 ALA 369 H 0.11 -0.01 -0.11 -0.55 8.40 7.85 1iwaM1 ALA 369 HA 0.09 -0.05 0.29 -0.75 4.34 3.92 1iwaM1 ALA 369 HB3 0.11 0.06 -0.08 -0.04 1.41 1.46 1iwaM1 SER 370 H 0.15 -0.01 -0.34 -0.55 8.46 7.72 1iwaM1 SER 370 HA 0.07 -0.01 0.25 -0.75 4.49 4.04 1iwaM1 SER 370 HB2 0.05 0.24 -0.14 -0.04 3.95 4.07 1iwaM1 SER 370 HB3 0.04 -0.02 0.16 -0.04 3.93 4.07 1iwaM1 LEU 371 H 0.16 0.42 -0.39 -0.55 8.37 8.01 1iwaM1 LEU 371 HA 0.02 0.08 0.51 -0.75 4.35 4.21 1iwaM1 LEU 371 HB2 0.06 -0.00 0.07 -0.04 1.64 1.73 1iwaM1 LEU 371 HB3 -0.05 0.01 0.02 -0.04 1.64 1.58 1iwaM1 LEU 371 HG 0.20 -0.00 -0.05 -0.04 1.64 1.75 1iwaM1 LEU 371 HD13 0.28 -0.01 -0.07 -0.04 0.93 1.09 1iwaM1 LEU 371 HD23 0.08 0.04 -0.15 -0.04 0.89 0.82 1iwaM1 ARG 372 H -0.05 0.16 0.17 -0.55 8.46 8.19 1iwaM1 ARG 372 HA -0.07 -0.03 0.37 -0.75 4.34 3.86 1iwaM1 ARG 372 HB2 -0.06 0.12 0.03 -0.04 1.90 1.96 1iwaM1 ARG 372 HB3 -0.06 -0.19 0.07 -0.04 1.80 1.59 1iwaM1 ARG 372 HG2 -0.02 -0.13 0.07 -0.04 1.67 1.54 1iwaM1 ARG 372 HG3 -0.02 0.06 0.09 -0.04 1.67 1.76 1iwaM1 ARG 372 HD2 -0.02 0.27 -0.13 -0.04 3.22 3.30 1iwaM1 ARG 372 HD3 -0.02 0.02 -0.30 -0.04 3.22 2.88 1iwaM1 LYS 373 H -0.09 -0.10 0.23 -0.55 8.42 7.91 1iwaM1 LYS 373 HA -0.27 0.37 0.73 -0.75 4.32 4.40 1iwaM1 LYS 373 HB2 -0.07 -0.34 0.14 -0.04 1.87 1.56 1iwaM1 LYS 373 HB3 -0.12 0.19 0.24 -0.04 1.79 2.06 1iwaM1 LYS 373 HG2 -0.12 0.38 0.07 -0.04 1.46 1.75 1iwaM1 LYS 373 HG3 -0.08 -0.15 0.12 -0.04 1.46 1.31 1iwaM1 LYS 373 HD2 -0.02 -0.22 0.07 -0.04 1.69 1.48 1iwaM1 LYS 373 HD3 -0.04 0.01 0.09 -0.04 1.68 1.71 1iwaM1 LYS 373 HE2 -0.02 0.19 0.05 -0.04 2.99 3.17 1iwaM1 LYS 373 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 1iwaM1 VAL 374 H -0.21 0.67 0.33 -0.55 8.24 8.48 1iwaM1 VAL 374 HA -0.07 0.12 0.77 -0.75 4.13 4.19 1iwaM1 VAL 374 HB -0.16 0.01 0.06 -0.04 2.12 1.99 1iwaM1 VAL 374 HG13 -0.07 -0.05 -0.54 -0.04 0.97 0.27 1iwaM1 VAL 374 HG23 -0.15 0.08 -0.07 -0.04 0.95 0.77 1iwaM1 MET 375 H 0.02 0.62 0.20 -0.55 8.47 8.76 1iwaM1 MET 375 HA -0.08 0.19 0.61 -0.75 4.52 4.48 1iwaM1 MET 375 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.10 1iwaM1 MET 375 HB3 -0.05 -0.00 0.20 -0.04 2.03 2.14 1iwaM1 MET 375 HG2 -0.35 -0.08 -0.15 -0.04 2.63 2.00 1iwaM1 MET 375 HG3 -0.22 0.13 -0.34 -0.04 2.56 2.09 1iwaM1 MET 375 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 1iwaM1 PRO 376 HA -0.18 0.18 0.59 -0.51 4.44 4.52 1iwaM1 PRO 376 HB2 -0.96 -0.05 0.00 -0.04 2.28 1.23 1iwaM1 PRO 376 HB3 -0.67 0.03 0.07 -0.04 2.02 1.41 1iwaM1 PRO 376 HG2 -0.22 0.15 0.25 -0.04 2.03 2.17 1iwaM1 PRO 376 HG3 -0.44 0.05 0.15 -0.04 2.03 1.75 1iwaM1 PRO 376 HD2 -0.11 0.06 0.22 -0.04 3.68 3.80 1iwaM1 PRO 376 HD3 -0.18 0.30 0.14 -0.04 3.65 3.87 1iwaM1 VAL 377 H -0.08 0.33 0.36 -0.55 8.24 8.30 1iwaM1 VAL 377 HA -0.06 0.09 0.95 -0.75 4.13 4.36 1iwaM1 VAL 377 HB 0.06 -0.13 -0.21 -0.04 2.12 1.80 1iwaM1 VAL 377 HG13 -0.17 0.00 -0.29 -0.04 0.97 0.47 1iwaM1 VAL 377 HG23 0.11 0.04 -0.28 -0.04 0.95 0.77 1iwaM1 ALA 378 H -0.06 0.61 0.13 -0.55 8.40 8.53 1iwaM1 ALA 378 HA -0.04 0.08 0.66 -0.75 4.34 4.28 1iwaM1 ALA 378 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 1iwaM1 SER 379 H -0.17 0.24 0.07 -0.55 8.46 8.06 1iwaM1 SER 379 HA -0.24 0.22 0.80 -0.75 4.49 4.52 1iwaM1 SER 379 HB2 -0.32 0.10 -0.31 -0.04 3.95 3.38 1iwaM1 SER 379 HB3 -0.43 -0.03 -0.09 -0.04 3.93 3.35 1iwaM1 GLY 380 H -0.17 0.13 0.10 -0.55 8.43 7.94 1iwaM1 GLY 380 HA2 -0.12 -0.03 0.39 -0.51 4.01 3.74 1iwaM1 GLY 380 HA3 -0.15 0.27 0.95 -0.51 4.01 4.58 1iwaM1 GLY 381 H -0.13 0.05 0.18 -0.55 8.43 7.98 1iwaM1 GLY 381 HA2 -0.09 0.05 0.32 -0.51 4.01 3.77 1iwaM1 GLY 381 HA3 -0.37 0.08 0.39 -0.51 4.01 3.60 1iwaM1 ILE 382 H -0.16 -0.07 -0.15 -0.55 8.25 7.32 1iwaM1 ILE 382 HA -0.02 0.33 0.79 -0.75 4.18 4.54 1iwaM1 ILE 382 HB -0.14 0.04 -0.12 -0.04 1.89 1.62 1iwaM1 ILE 382 HG12 -0.33 -0.21 -0.11 -0.04 1.49 0.80 1iwaM1 ILE 382 HG13 -0.66 -0.03 -0.15 -0.04 1.21 0.33 1iwaM1 ILE 382 HG23 -0.13 0.02 -0.24 -0.04 0.93 0.54 1iwaM1 ILE 382 HD13 -0.64 0.04 -0.20 -0.04 0.88 0.04 1iwaM1 HIS 383 H -0.20 0.27 0.07 -0.55 8.41 8.01 1iwaM1 HIS 383 HA 0.26 0.08 0.62 -0.75 4.63 4.83 1iwaM1 HIS 383 HB2 0.07 0.11 0.02 -0.04 3.26 3.42 1iwaM1 HIS 383 HB3 -0.44 -0.03 -0.23 -0.04 3.20 2.45 1iwaM1 HIS 383 HD2 0.01 -0.02 -0.21 -0.04 6.97 6.70 1iwaM1 HIS 383 HE1 0.15 0.15 -0.03 -0.04 7.75 7.99 1iwaM1 ALA 384 H 0.14 0.22 0.09 -0.55 8.40 8.30 1iwaM1 ALA 384 HA 0.08 -0.08 0.45 -0.75 4.34 4.03 1iwaM1 ALA 384 HB3 0.05 0.04 0.02 -0.04 1.41 1.49 1iwaM1 GLY 385 H 0.16 -0.12 0.26 -0.55 8.43 8.18 1iwaM1 GLY 385 HA2 0.18 -0.00 0.35 -0.51 4.01 4.03 1iwaM1 GLY 385 HA3 0.28 0.43 0.93 -0.51 4.01 5.13 1iwaM1 GLN 386 H 0.09 0.13 0.18 -0.55 8.47 8.32 1iwaM1 GLN 386 HA -0.02 0.23 0.79 -0.75 4.36 4.60 1iwaM1 GLN 386 HB2 -0.12 0.11 0.05 -0.04 2.15 2.15 1iwaM1 GLN 386 HB3 -0.08 -0.12 0.09 -0.04 2.02 1.86 1iwaM1 GLN 386 HG2 -0.13 0.08 0.01 -0.04 2.40 2.32 1iwaM1 GLN 386 HG3 -0.86 0.13 -0.18 -0.04 2.39 1.43 1iwaM1 GLN 386 HE21 0.14 0.30 0.02 -0.04 6.97 7.39 1iwaM1 GLN 386 HE22 0.03 0.00 0.07 -0.04 7.69 7.75 1iwaM1 MET 387 H 0.16 -0.19 0.18 -0.55 8.47 8.08 1iwaM1 MET 387 HA 0.13 0.09 0.32 -0.75 4.52 4.31 1iwaM1 MET 387 HB2 0.13 -0.13 0.15 -0.04 2.15 2.26 1iwaM1 MET 387 HB3 0.16 0.04 0.05 -0.04 2.03 2.24 1iwaM1 MET 387 HG2 0.07 0.10 -0.47 -0.04 2.63 2.29 1iwaM1 MET 387 HG3 0.08 0.05 -0.16 -0.04 2.56 2.48 1iwaM1 MET 387 HE3 0.07 -0.01 -0.03 -0.04 2.10 2.09 1iwaM1 HIS 388 H 0.51 0.11 -0.22 -0.55 8.41 8.27 1iwaM1 HIS 388 HA 0.19 0.09 0.33 -0.75 4.63 4.49 1iwaM1 HIS 388 HB2 0.17 0.12 -0.04 -0.04 3.26 3.48 1iwaM1 HIS 388 HB3 0.14 0.02 0.08 -0.04 3.20 3.39 1iwaM1 HIS 388 HD2 -0.01 0.24 0.09 -0.04 6.97 7.25 1iwaM1 HIS 388 HE1 0.06 0.38 0.02 -0.04 7.75 8.16 1iwaM1 GLN 389 H -0.72 0.19 -0.22 -0.55 8.47 7.17 1iwaM1 GLN 389 HA -0.10 0.07 0.51 -0.75 4.36 4.08 1iwaM1 GLN 389 HB2 0.12 -0.04 0.02 -0.04 2.15 2.21 1iwaM1 GLN 389 HB3 -0.16 0.03 0.10 -0.04 2.02 1.95 1iwaM1 GLN 389 HG2 -0.97 -0.12 0.09 -0.04 2.40 1.36 1iwaM1 GLN 389 HG3 -0.18 0.17 0.16 -0.04 2.39 2.50 1iwaM1 GLN 389 HE21 0.02 0.08 0.07 -0.04 6.97 7.09 1iwaM1 GLN 389 HE22 -0.06 -0.07 0.11 -0.04 7.69 7.63 1iwaM1 LEU 390 H 0.01 0.48 -0.20 -0.55 8.37 8.12 1iwaM1 LEU 390 HA 0.09 -0.07 0.45 -0.75 4.35 4.07 1iwaM1 LEU 390 HB2 0.08 0.15 0.14 -0.04 1.64 1.97 1iwaM1 LEU 390 HB3 0.06 0.02 -0.07 -0.04 1.64 1.61 1iwaM1 LEU 390 HG 0.02 0.10 -0.17 -0.04 1.64 1.55 1iwaM1 LEU 390 HD13 0.12 -0.03 -0.21 -0.04 0.93 0.77 1iwaM1 LEU 390 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 1iwaM1 ILE 391 H 0.09 0.65 0.01 -0.55 8.25 8.45 1iwaM1 ILE 391 HA 0.04 0.17 0.34 -0.75 4.18 3.97 1iwaM1 ILE 391 HB 0.01 0.04 0.05 -0.04 1.89 1.95 1iwaM1 ILE 391 HG12 0.04 0.10 0.03 -0.04 1.49 1.62 1iwaM1 ILE 391 HG13 -0.08 -0.04 -0.10 -0.04 1.21 0.95 1iwaM1 ILE 391 HG23 -0.18 0.01 -0.19 -0.04 0.93 0.53 1iwaM1 ILE 391 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1iwaM1 HIS 392 H 0.26 0.44 -0.26 -0.55 8.41 8.31 1iwaM1 HIS 392 HA 0.19 0.03 0.35 -0.75 4.63 4.44 1iwaM1 HIS 392 HB2 -0.06 -0.05 0.08 -0.04 3.26 3.19 1iwaM1 HIS 392 HB3 -0.22 -0.02 0.20 -0.04 3.20 3.12 1iwaM1 HIS 392 HD2 -0.23 -0.03 0.01 -0.04 6.97 6.67 1iwaM1 HIS 392 HE1 -0.51 -0.04 -0.06 -0.04 7.75 7.10 1iwaM1 TYR 393 H 0.04 0.44 -0.18 -0.55 8.29 8.04 1iwaM1 TYR 393 HA -0.34 0.10 0.65 -0.75 4.56 4.22 1iwaM1 TYR 393 HB2 -0.08 0.01 0.20 -0.04 3.06 3.15 1iwaM1 TYR 393 HB3 -0.16 -0.04 -0.02 -0.04 2.98 2.72 1iwaM1 TYR 393 HD2 -0.04 0.08 0.04 -0.04 7.15 7.19 1iwaM1 TYR 393 HE2 0.06 -0.04 0.01 -0.04 6.85 6.83 1iwaM1 LEU 394 H 0.02 0.58 0.07 -0.55 8.37 8.49 1iwaM1 LEU 394 HA -0.46 0.09 0.56 -0.75 4.35 3.79 1iwaM1 LEU 394 HB2 0.05 0.11 -0.08 -0.04 1.64 1.67 1iwaM1 LEU 394 HB3 0.11 -0.05 -0.04 -0.04 1.64 1.62 1iwaM1 LEU 394 HG 0.02 0.06 0.17 -0.04 1.64 1.85 1iwaM1 LEU 394 HD13 0.02 -0.08 0.02 -0.04 0.93 0.85 1iwaM1 LEU 394 HD23 -0.24 -0.01 -0.20 -0.04 0.89 0.39 1iwaM1 GLY 395 H 0.00 0.38 -0.15 -0.55 8.43 8.12 1iwaM1 GLY 395 HA2 0.02 0.10 0.27 -0.51 4.01 3.89 1iwaM1 GLY 395 HA3 0.05 0.03 0.44 -0.51 4.01 4.02 1iwaM1 GLU 396 H 0.04 0.08 0.10 -0.55 8.60 8.28 1iwaM1 GLU 396 HA 0.03 0.13 0.54 -0.75 4.29 4.23 1iwaM1 GLU 396 HB2 0.02 0.00 0.01 -0.04 2.09 2.08 1iwaM1 GLU 396 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1iwaM1 GLU 396 HG2 0.04 -0.01 -0.34 -0.04 2.34 1.99 1iwaM1 GLU 396 HG3 0.02 0.06 -0.26 -0.04 2.34 2.12 1iwaM1 ASP 397 H 0.06 0.09 -0.01 -0.55 8.40 7.99 1iwaM1 ASP 397 HA 0.03 0.14 0.71 -0.75 4.63 4.75 1iwaM1 ASP 397 HB2 0.04 0.01 0.19 -0.04 2.71 2.91 1iwaM1 ASP 397 HB3 0.00 0.03 0.05 -0.04 2.70 2.73 1iwaM1 VAL 398 H 0.02 0.38 0.14 -0.55 8.24 8.23 1iwaM1 VAL 398 HA -0.03 0.33 0.44 -0.75 4.13 4.12 1iwaM1 VAL 398 HB 0.21 0.24 -0.31 -0.04 2.12 2.23 1iwaM1 VAL 398 HG13 0.08 -0.03 -0.45 -0.04 0.97 0.52 1iwaM1 VAL 398 HG23 0.09 -0.05 -0.37 -0.04 0.95 0.58 1iwaM1 VAL 399 H -0.05 0.44 0.23 -0.55 8.24 8.31 1iwaM1 VAL 399 HA 0.04 0.20 0.87 -0.75 4.13 4.49 1iwaM1 VAL 399 HB -0.01 -0.13 0.06 -0.04 2.12 2.00 1iwaM1 VAL 399 HG13 0.18 -0.03 -0.46 -0.04 0.97 0.62 1iwaM1 VAL 399 HG23 -0.13 0.04 -0.18 -0.04 0.95 0.64 1iwaM1 LEU 400 H 0.05 0.93 0.18 -0.55 8.37 8.99 1iwaM1 LEU 400 HA -0.13 0.05 0.64 -0.75 4.35 4.16 1iwaM1 LEU 400 HB2 0.13 0.23 0.13 -0.04 1.64 2.09 1iwaM1 LEU 400 HB3 0.12 -0.08 -0.06 -0.04 1.64 1.58 1iwaM1 LEU 400 HG -0.03 -0.10 -0.10 -0.04 1.64 1.36 1iwaM1 LEU 400 HD13 0.01 0.01 -0.20 -0.04 0.93 0.71 1iwaM1 LEU 400 HD23 0.14 0.02 -0.10 -0.04 0.89 0.91 1iwaM1 GLN 401 H -0.27 0.71 0.27 -0.55 8.47 8.64 1iwaM1 GLN 401 HA -0.02 0.22 0.82 -0.75 4.36 4.63 1iwaM1 GLN 401 HB2 -0.19 -0.01 0.03 -0.04 2.15 1.94 1iwaM1 GLN 401 HB3 -0.10 -0.15 -0.30 -0.04 2.02 1.43 1iwaM1 GLN 401 HG2 -0.04 -0.05 -0.38 -0.04 2.40 1.89 1iwaM1 GLN 401 HG3 -0.06 0.17 -0.46 -0.04 2.39 2.00 1iwaM1 GLN 401 HE21 0.13 -0.03 -0.25 -0.04 6.97 6.79 1iwaM1 GLN 401 HE22 0.12 0.08 -0.28 -0.04 7.69 7.56 1iwaM1 PHE 402 H 0.20 1.03 0.24 -0.55 8.34 9.26 1iwaM1 PHE 402 HA -0.06 0.03 0.91 -0.75 4.62 4.75 1iwaM1 PHE 402 HB2 -0.00 0.13 0.05 -0.04 3.15 3.29 1iwaM1 PHE 402 HB3 -0.03 -0.06 -0.22 -0.04 3.06 2.71 1iwaM1 PHE 402 HD2 -0.02 0.16 -0.18 -0.04 7.28 7.19 1iwaM1 PHE 402 HE2 -0.01 0.00 -0.35 -0.04 7.38 6.99 1iwaM1 PHE 402 HZ 0.01 -0.01 -0.21 -0.04 7.32 7.07 1iwaM1 GLY 403 H -0.02 0.07 0.07 -0.55 8.43 8.00 1iwaM1 GLY 403 HA2 0.03 0.20 0.62 -0.51 4.01 4.35 1iwaM1 GLY 403 HA3 0.00 0.05 0.38 -0.51 4.01 3.94 1iwaM1 GLY 404 H -0.02 0.09 0.15 -0.55 8.43 8.11 1iwaM1 GLY 404 HA2 0.06 0.11 0.45 -0.51 4.01 4.12 1iwaM1 GLY 404 HA3 -0.01 0.12 0.31 -0.51 4.01 3.92 1iwaM1 GLY 405 H -0.06 -0.06 -0.39 -0.55 8.43 7.38 1iwaM1 GLY 405 HA2 -0.93 0.16 0.31 -0.51 4.01 3.04 1iwaM1 GLY 405 HA3 -0.14 0.13 0.27 -0.51 4.01 3.76 1iwaM1 THR 406 H 0.12 0.07 -1.03 -0.55 8.28 6.88 1iwaM1 THR 406 HA 0.17 0.25 0.75 -0.75 4.39 4.80 1iwaM1 THR 406 HB 0.09 0.06 0.09 -0.04 4.32 4.52 1iwaM1 THR 406 HG23 0.04 -0.03 -0.25 -0.04 1.22 0.93 1iwaM1 ILE 407 H 0.10 0.46 0.15 -0.55 8.25 8.42 1iwaM1 ILE 407 HA 0.08 0.06 0.44 -0.75 4.18 4.01 1iwaM1 ILE 407 HB 0.06 -0.02 0.06 -0.04 1.89 1.95 1iwaM1 ILE 407 HG12 0.01 -0.02 0.02 -0.04 1.49 1.47 1iwaM1 ILE 407 HG13 0.04 0.04 0.06 -0.04 1.21 1.31 1iwaM1 ILE 407 HG23 0.03 0.02 -0.01 -0.04 0.93 0.93 1iwaM1 ILE 407 HD13 -0.01 0.02 -0.00 -0.04 0.88 0.84 1iwaM1 GLY 408 H 0.26 0.31 -0.18 -0.55 8.43 8.27 1iwaM1 GLY 408 HA2 0.18 0.07 0.41 -0.51 4.01 4.16 1iwaM1 GLY 408 HA3 0.40 0.04 0.29 -0.51 4.01 4.24 1iwaM1 HIS 409 H 0.31 0.23 -0.78 -0.55 8.41 7.63 1iwaM1 HIS 409 HA -0.10 0.12 0.43 -0.75 4.63 4.32 1iwaM1 HIS 409 HB2 0.16 0.08 -0.01 -0.04 3.26 3.45 1iwaM1 HIS 409 HB3 0.05 0.11 0.02 -0.04 3.20 3.34 1iwaM1 HIS 409 HD2 0.07 0.05 -0.06 -0.04 6.97 6.99 1iwaM1 HIS 409 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.60 1iwaM1 PRO 410 HA 0.00 0.10 0.41 -0.51 4.44 4.45 1iwaM1 PRO 410 HB2 -0.06 0.02 -0.01 -0.04 2.28 2.19 1iwaM1 PRO 410 HB3 -0.11 0.05 0.10 -0.04 2.02 2.03 1iwaM1 PRO 410 HG2 -0.21 -0.04 0.03 -0.04 2.03 1.77 1iwaM1 PRO 410 HG3 -0.29 0.08 0.05 -0.04 2.03 1.83 1iwaM1 PRO 410 HD2 -0.83 0.05 0.17 -0.04 3.68 3.03 1iwaM1 PRO 410 HD3 -0.38 0.26 0.21 -0.04 3.65 3.70 1iwaM1 ASP 411 H 0.55 0.10 -0.32 -0.55 8.40 8.18 1iwaM1 ASP 411 HA 0.05 0.19 0.67 -0.75 4.63 4.79 1iwaM1 ASP 411 HB2 0.13 -0.02 0.00 -0.04 2.71 2.77 1iwaM1 ASP 411 HB3 0.02 -0.01 0.15 -0.04 2.70 2.82 1iwaM1 GLY 412 H 0.09 0.41 -0.51 -0.55 8.43 7.88 1iwaM1 GLY 412 HA2 0.02 0.07 0.30 -0.51 4.01 3.90 1iwaM1 GLY 412 HA3 -0.01 0.15 0.79 -0.51 4.01 4.42 1iwaM1 ILE 413 H -0.01 0.16 0.14 -0.55 8.25 7.98 1iwaM1 ILE 413 HA 0.01 0.19 0.36 -0.75 4.18 3.99 1iwaM1 ILE 413 HB -0.02 -0.02 0.09 -0.04 1.89 1.89 1iwaM1 ILE 413 HG12 0.02 0.02 0.06 -0.04 1.49 1.54 1iwaM1 ILE 413 HG13 0.01 -0.02 0.12 -0.04 1.21 1.27 1iwaM1 ILE 413 HG23 -0.02 0.03 -0.18 -0.04 0.93 0.72 1iwaM1 ILE 413 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1iwaM1 GLN 414 H -0.06 0.09 -0.09 -0.55 8.47 7.85 1iwaM1 GLN 414 HA -0.10 0.24 0.33 -0.75 4.36 4.08 1iwaM1 GLN 414 HB2 -0.08 -0.08 0.10 -0.04 2.15 2.04 1iwaM1 GLN 414 HB3 -0.09 0.06 -0.09 -0.04 2.02 1.86 1iwaM1 GLN 414 HG2 -0.14 0.20 0.05 -0.04 2.40 2.46 1iwaM1 GLN 414 HG3 -0.15 -0.13 0.08 -0.04 2.39 2.15 1iwaM1 GLN 414 HE21 -0.07 0.02 -0.05 -0.04 6.97 6.82 1iwaM1 GLN 414 HE22 -0.09 0.02 -0.10 -0.04 7.69 7.48 1iwaM1 ALA 415 H -0.14 0.14 -0.37 -0.55 8.40 7.48 1iwaM1 ALA 415 HA -0.18 0.04 0.40 -0.75 4.34 3.85 1iwaM1 ALA 415 HB3 -0.36 0.03 -0.08 -0.04 1.41 0.96 1iwaM1 GLY 416 H -0.24 0.49 -0.25 -0.55 8.43 7.89 1iwaM1 GLY 416 HA2 -0.03 -0.06 0.37 -0.51 4.01 3.78 1iwaM1 GLY 416 HA3 0.04 0.31 0.38 -0.51 4.01 4.23 1iwaM1 ALA 417 H -0.08 0.49 -0.30 -0.55 8.40 7.96 1iwaM1 ALA 417 HA -0.04 -0.03 0.43 -0.75 4.34 3.94 1iwaM1 ALA 417 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 1iwaM1 THR 418 H -0.09 0.51 0.01 -0.55 8.28 8.15 1iwaM1 THR 418 HA -0.06 0.24 0.54 -0.75 4.39 4.36 1iwaM1 THR 418 HB -0.08 -0.08 0.19 -0.04 4.32 4.30 1iwaM1 THR 418 HG23 -0.04 -0.04 -0.02 -0.04 1.22 1.08 1iwaM1 ALA 419 H -0.07 0.61 -0.22 -0.55 8.40 8.17 1iwaM1 ALA 419 HA -0.00 -0.09 0.31 -0.75 4.34 3.80 1iwaM1 ALA 419 HB3 0.08 0.02 -0.12 -0.04 1.41 1.35 1iwaM1 ASN 420 H -0.10 0.44 -0.31 -0.55 8.53 8.02 1iwaM1 ASN 420 HA -0.23 -0.08 0.54 -0.75 4.76 4.24 1iwaM1 ASN 420 HB2 -0.24 0.21 0.10 -0.04 2.88 2.90 1iwaM1 ASN 420 HB3 -0.64 -0.08 -0.01 -0.04 2.79 2.02 1iwaM1 ASN 420 HD21 -0.13 0.24 0.01 -0.04 7.03 7.11 1iwaM1 ASN 420 HD22 -0.16 0.01 0.01 -0.04 7.74 7.56 1iwaM1 ARG 421 H -0.08 0.54 -0.10 -0.55 8.46 8.28 1iwaM1 ARG 421 HA -0.03 0.02 0.40 -0.75 4.34 3.98 1iwaM1 ARG 421 HB2 -0.04 0.08 0.04 -0.04 1.90 1.94 1iwaM1 ARG 421 HB3 -0.04 0.08 0.20 -0.04 1.80 1.99 1iwaM1 ARG 421 HG2 -0.03 0.07 0.07 -0.04 1.67 1.74 1iwaM1 ARG 421 HG3 -0.02 -0.11 -0.10 -0.04 1.67 1.39 1iwaM1 ARG 421 HD2 -0.02 -0.16 0.10 -0.04 3.22 3.10 1iwaM1 ARG 421 HD3 -0.03 0.31 0.11 -0.04 3.22 3.57 1iwaM1 VAL 422 H -0.03 0.56 -0.15 -0.55 8.24 8.07 1iwaM1 VAL 422 HA -0.01 0.08 0.47 -0.75 4.13 3.92 1iwaM1 VAL 422 HB -0.01 0.02 0.10 -0.04 2.12 2.18 1iwaM1 VAL 422 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 1iwaM1 VAL 422 HG23 -0.02 0.04 0.04 -0.04 0.95 0.97 1iwaM1 ALA 423 H -0.02 0.47 -0.15 -0.55 8.40 8.14 1iwaM1 ALA 423 HA 0.02 0.00 0.39 -0.75 4.34 4.00 1iwaM1 ALA 423 HB3 0.01 0.00 0.17 -0.04 1.41 1.54 1iwaM1 LEU 424 H -0.01 0.63 -0.21 -0.55 8.37 8.23 1iwaM1 LEU 424 HA 0.03 -0.09 0.35 -0.75 4.35 3.89 1iwaM1 LEU 424 HB2 0.04 -0.03 0.08 -0.04 1.64 1.68 1iwaM1 LEU 424 HB3 0.00 0.19 0.18 -0.04 1.64 1.97 1iwaM1 LEU 424 HG 0.01 0.02 -0.29 -0.04 1.64 1.34 1iwaM1 LEU 424 HD13 0.04 -0.04 -0.00 -0.04 0.93 0.89 1iwaM1 LEU 424 HD23 0.04 0.07 -0.10 -0.04 0.89 0.85 1iwaM1 GLU 425 H -0.00 0.60 -0.01 -0.55 8.60 8.63 1iwaM1 GLU 425 HA -0.00 0.04 0.41 -0.75 4.29 3.98 1iwaM1 GLU 425 HB2 -0.01 0.07 0.18 -0.04 2.09 2.29 1iwaM1 GLU 425 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1iwaM1 GLU 425 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.34 1iwaM1 GLU 425 HG3 -0.01 0.08 0.12 -0.04 2.34 2.50 1iwaM1 ALA 426 H 0.00 0.61 -0.23 -0.55 8.40 8.23 1iwaM1 ALA 426 HA -0.00 0.02 0.44 -0.75 4.34 4.05 1iwaM1 ALA 426 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1iwaM1 MET 427 H 0.00 0.56 -0.17 -0.55 8.47 8.32 1iwaM1 MET 427 HA -0.00 -0.04 0.42 -0.75 4.52 4.15 1iwaM1 MET 427 HB2 0.04 0.07 0.09 -0.04 2.15 2.31 1iwaM1 MET 427 HB3 -0.02 0.15 0.08 -0.04 2.03 2.20 1iwaM1 MET 427 HG2 0.08 -0.11 -0.35 -0.04 2.63 2.21 1iwaM1 MET 427 HG3 -0.14 0.02 -0.13 -0.04 2.56 2.28 1iwaM1 MET 427 HE3 0.11 -0.03 -0.02 -0.04 2.10 2.12 1iwaM1 ILE 428 H -0.04 0.60 -0.01 -0.55 8.25 8.25 1iwaM1 ILE 428 HA -0.15 0.00 0.58 -0.75 4.18 3.86 1iwaM1 ILE 428 HB -0.06 -0.02 0.14 -0.04 1.89 1.91 1iwaM1 ILE 428 HG12 -0.01 0.05 0.04 -0.04 1.49 1.53 1iwaM1 ILE 428 HG13 -0.02 0.07 -0.20 -0.04 1.21 1.02 1iwaM1 ILE 428 HG23 -0.03 0.06 0.07 -0.04 0.93 0.98 1iwaM1 ILE 428 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 1iwaM1 LEU 429 H -0.02 0.49 -0.29 -0.55 8.37 8.00 1iwaM1 LEU 429 HA -0.01 0.04 0.42 -0.75 4.35 4.05 1iwaM1 LEU 429 HB2 -0.01 0.24 0.18 -0.04 1.64 2.02 1iwaM1 LEU 429 HB3 -0.00 0.06 0.20 -0.04 1.64 1.86 1iwaM1 LEU 429 HG 0.00 -0.02 0.00 -0.04 1.64 1.58 1iwaM1 LEU 429 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.72 1iwaM1 LEU 429 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 1iwaM1 ALA 430 H -0.01 0.60 -0.08 -0.55 8.40 8.36 1iwaM1 ALA 430 HA 0.02 0.02 0.36 -0.75 4.34 3.99 1iwaM1 ALA 430 HB3 0.04 0.00 0.07 -0.04 1.41 1.49 1iwaM1 ARG 431 H -0.09 0.54 -0.20 -0.55 8.46 8.16 1iwaM1 ARG 431 HA 0.11 -0.02 0.41 -0.75 4.34 4.08 1iwaM1 ARG 431 HB2 -0.58 0.00 0.14 -0.04 1.90 1.42 1iwaM1 ARG 431 HB3 -0.16 0.14 0.22 -0.04 1.80 1.96 1iwaM1 ARG 431 HG2 0.01 0.01 -0.19 -0.04 1.67 1.45 1iwaM1 ARG 431 HG3 -0.07 -0.07 0.01 -0.04 1.67 1.50 1iwaM1 ARG 431 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1iwaM1 ARG 431 HD3 -0.21 -0.02 -0.04 -0.04 3.22 2.91 1iwaM1 ASN 432 H -0.03 0.79 -0.09 -0.55 8.53 8.66 1iwaM1 ASN 432 HA 0.01 -0.02 0.42 -0.75 4.76 4.41 1iwaM1 ASN 432 HB2 -0.00 0.16 0.21 -0.04 2.88 3.21 1iwaM1 ASN 432 HB3 0.00 -0.08 0.06 -0.04 2.79 2.74 1iwaM1 ASN 432 HD21 0.01 -0.00 0.04 -0.04 7.03 7.04 1iwaM1 ASN 432 HD22 0.00 -0.04 0.03 -0.04 7.74 7.70 1iwaM1 GLU 433 H 0.02 0.36 -0.48 -0.55 8.60 7.95 1iwaM1 GLU 433 HA 0.02 0.06 0.58 -0.75 4.29 4.19 1iwaM1 GLU 433 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 1iwaM1 GLU 433 HB3 0.02 -0.10 0.15 -0.04 1.99 2.01 1iwaM1 GLU 433 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1iwaM1 GLU 433 HG3 0.01 0.17 -0.01 -0.04 2.34 2.47 1iwaM1 ASN 434 H 0.04 0.53 -0.52 -0.55 8.53 8.04 1iwaM1 ASN 434 HA 0.06 0.07 0.32 -0.75 4.76 4.46 1iwaM1 ASN 434 HB2 0.03 0.02 -0.29 -0.04 2.88 2.59 1iwaM1 ASN 434 HB3 0.03 0.07 0.23 -0.04 2.79 3.07 1iwaM1 ASN 434 HD21 0.02 -0.07 0.05 -0.04 7.03 7.00 1iwaM1 ASN 434 HD22 0.03 -0.01 0.23 -0.04 7.74 7.95 1iwaM1 ARG 435 H 0.08 0.43 -0.10 -0.55 8.46 8.31 1iwaM1 ARG 435 HA 0.04 0.12 0.59 -0.75 4.34 4.33 1iwaM1 ARG 435 HB2 0.09 -0.02 -0.10 -0.04 1.90 1.82 1iwaM1 ARG 435 HB3 0.05 -0.11 -0.06 -0.04 1.80 1.64 1iwaM1 ARG 435 HG2 0.03 0.01 -0.08 -0.04 1.67 1.59 1iwaM1 ARG 435 HG3 0.04 0.13 -0.15 -0.04 1.67 1.65 1iwaM1 ARG 435 HD2 0.02 0.03 -0.03 -0.04 3.22 3.21 1iwaM1 ARG 435 HD3 0.03 -0.04 0.00 -0.04 3.22 3.18 1iwaM1 ASP 436 H 0.01 0.18 0.07 -0.55 8.40 8.12 1iwaM1 ASP 436 HA -0.07 0.17 0.53 -0.75 4.63 4.51 1iwaM1 ASP 436 HB2 -0.03 0.13 0.15 -0.04 2.71 2.91 1iwaM1 ASP 436 HB3 -0.03 -0.02 0.23 -0.04 2.70 2.83 1iwaM1 TYR 437 H 0.16 0.77 -0.22 -0.55 8.29 8.45 1iwaM1 TYR 437 HA 0.00 -0.01 0.07 -0.75 4.56 3.87 1iwaM1 TYR 437 HB2 0.04 -0.03 0.00 -0.04 3.06 3.04 1iwaM1 TYR 437 HB3 0.02 0.10 -0.08 -0.04 2.98 2.97 1iwaM1 TYR 437 HD2 0.06 0.05 -0.10 -0.04 7.15 7.12 1iwaM1 TYR 437 HE2 0.06 0.09 -0.01 -0.04 6.85 6.94 1iwaM1 LEU 438 H -0.59 0.11 -0.40 -0.55 8.37 6.95 1iwaM1 LEU 438 HA -0.04 0.06 0.38 -0.75 4.35 3.99 1iwaM1 LEU 438 HB2 -0.61 0.04 0.04 -0.04 1.64 1.06 1iwaM1 LEU 438 HB3 -0.35 -0.01 0.00 -0.04 1.64 1.25 1iwaM1 LEU 438 HG -1.07 0.04 -0.03 -0.04 1.64 0.54 1iwaM1 LEU 438 HD13 -0.26 0.01 -0.16 -0.04 0.93 0.48 1iwaM1 LEU 438 HD23 -0.28 0.01 -0.04 -0.04 0.89 0.54 1iwaM1 THR 439 H -0.13 0.23 -0.09 -0.55 8.28 7.74 1iwaM1 THR 439 HA -0.05 0.13 0.59 -0.75 4.39 4.31 1iwaM1 THR 439 HB -0.06 0.06 0.19 -0.04 4.32 4.47 1iwaM1 THR 439 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.04 1iwaM1 GLU 440 H -0.03 0.52 0.02 -0.55 8.60 8.56 1iwaM1 GLU 440 HA -0.03 0.11 0.49 -0.75 4.29 4.09 1iwaM1 GLU 440 HB2 0.01 0.02 -0.15 -0.04 2.09 1.93 1iwaM1 GLU 440 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.99 1iwaM1 GLU 440 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 1iwaM1 GLU 440 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1iwaM1 GLY 441 H -0.06 0.20 -0.99 -0.55 8.43 7.03 1iwaM1 GLY 441 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.80 1iwaM1 GLY 441 HA3 -0.46 0.08 0.28 -0.51 4.01 3.40 1iwaM1 PRO 442 HA -0.13 0.03 0.41 -0.51 4.44 4.24 1iwaM1 PRO 442 HB2 -0.06 0.02 0.02 -0.04 2.28 2.22 1iwaM1 PRO 442 HB3 -0.05 0.07 0.08 -0.04 2.02 2.08 1iwaM1 PRO 442 HG2 -0.06 0.09 0.08 -0.04 2.03 2.10 1iwaM1 PRO 442 HG3 -0.17 0.06 0.09 -0.04 2.03 1.97 1iwaM1 PRO 442 HD2 -0.14 0.25 -0.01 -0.04 3.68 3.73 1iwaM1 PRO 442 HD3 -0.47 0.13 0.10 -0.04 3.65 3.38 1iwaM1 GLU 443 H -0.07 0.19 -0.39 -0.55 8.60 7.79 1iwaM1 GLU 443 HA -0.02 0.06 0.43 -0.75 4.29 4.00 1iwaM1 GLU 443 HB2 -0.03 0.02 0.09 -0.04 2.09 2.12 1iwaM1 GLU 443 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.90 1iwaM1 GLU 443 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1iwaM1 GLU 443 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.29 1iwaM1 ILE 444 H -0.03 0.60 -0.05 -0.55 8.25 8.22 1iwaM1 ILE 444 HA -0.00 0.02 0.39 -0.75 4.18 3.84 1iwaM1 ILE 444 HB 0.00 0.13 0.17 -0.04 1.89 2.15 1iwaM1 ILE 444 HG12 0.02 -0.03 -0.00 -0.04 1.49 1.44 1iwaM1 ILE 444 HG13 0.01 0.22 0.03 -0.04 1.21 1.43 1iwaM1 ILE 444 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1iwaM1 ILE 444 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.76 1iwaM1 LEU 445 H -0.03 0.55 -0.10 -0.55 8.37 8.24 1iwaM1 LEU 445 HA 0.02 0.03 0.45 -0.75 4.35 4.09 1iwaM1 LEU 445 HB2 -0.00 0.16 0.13 -0.04 1.64 1.88 1iwaM1 LEU 445 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.60 1iwaM1 LEU 445 HG 0.02 0.09 0.01 -0.04 1.64 1.72 1iwaM1 LEU 445 HD13 0.11 -0.04 -0.03 -0.04 0.93 0.93 1iwaM1 LEU 445 HD23 0.06 -0.00 0.04 -0.04 0.89 0.95 1iwaM1 ARG 446 H -0.01 0.52 -0.18 -0.55 8.46 8.24 1iwaM1 ARG 446 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 1iwaM1 ARG 446 HB2 -0.01 0.11 0.15 -0.04 1.90 2.11 1iwaM1 ARG 446 HB3 -0.01 0.12 0.17 -0.04 1.80 2.04 1iwaM1 ARG 446 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.53 1iwaM1 ARG 446 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 1iwaM1 ARG 446 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1iwaM1 ARG 446 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1iwaM1 GLU 447 H -0.00 0.50 -0.28 -0.55 8.60 8.27 1iwaM1 GLU 447 HA -0.00 0.03 0.44 -0.75 4.29 4.00 1iwaM1 GLU 447 HB2 -0.00 0.07 0.11 -0.04 2.09 2.23 1iwaM1 GLU 447 HB3 0.00 0.12 0.15 -0.04 1.99 2.22 1iwaM1 GLU 447 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1iwaM1 GLU 447 HG3 0.00 -0.01 -0.12 -0.04 2.34 2.17 1iwaM1 ALA 448 H 0.00 0.48 -0.10 -0.55 8.40 8.23 1iwaM1 ALA 448 HA 0.00 0.05 0.46 -0.75 4.34 4.10 1iwaM1 ALA 448 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1iwaM1 ALA 449 H 0.01 0.51 -0.30 -0.55 8.40 8.08 1iwaM1 ALA 449 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 1iwaM1 ALA 449 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1iwaM1 LYS 450 H 0.00 0.34 -0.61 -0.55 8.42 7.60 1iwaM1 LYS 450 HA -0.00 -0.00 0.35 -0.75 4.32 3.91 1iwaM1 LYS 450 HB2 -0.00 0.38 0.17 -0.04 1.87 2.38 1iwaM1 LYS 450 HB3 -0.00 -0.08 -0.01 -0.04 1.79 1.66 1iwaM1 LYS 450 HG2 -0.00 -0.08 0.06 -0.04 1.46 1.39 1iwaM1 LYS 450 HG3 -0.00 0.17 0.12 -0.04 1.46 1.70 1iwaM1 LYS 450 HD2 -0.00 0.03 0.08 -0.04 1.69 1.76 1iwaM1 LYS 450 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.62 1iwaM1 LYS 450 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 1iwaM1 LYS 450 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1iwaM1 THR 451 H 0.00 0.33 -0.38 -0.55 8.28 7.68 1iwaM1 THR 451 HA -0.00 0.17 0.85 -0.75 4.39 4.65 1iwaM1 THR 451 HB -0.00 0.08 0.06 -0.04 4.32 4.41 1iwaM1 THR 451 HG23 -0.00 -0.02 0.10 -0.04 1.22 1.25 1iwaM1 CYS 452 H 0.00 0.34 -0.28 -0.55 8.50 8.02 1iwaM1 CYS 452 HA -0.00 0.17 0.99 -0.75 4.58 4.98 1iwaM1 CYS 452 HB2 -0.00 0.13 -0.11 -0.04 2.97 2.95 1iwaM1 CYS 452 HB3 0.00 -0.06 0.12 -0.04 2.97 2.99 1iwaM1 GLY 453 H -0.00 0.24 0.07 -0.55 8.43 8.19 1iwaM1 GLY 453 HA2 0.01 0.14 0.38 -0.51 4.01 4.02 1iwaM1 GLY 453 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 1iwaM1 ALA 454 H 0.01 0.15 -0.08 -0.55 8.40 7.92 1iwaM1 ALA 454 HA 0.13 0.03 0.32 -0.75 4.34 4.06 1iwaM1 ALA 454 HB3 -0.06 0.06 0.06 -0.04 1.41 1.43 1iwaM1 LEU 455 H 0.03 0.15 -0.27 -0.55 8.37 7.73 1iwaM1 LEU 455 HA 0.08 0.01 0.44 -0.75 4.35 4.13 1iwaM1 LEU 455 HB2 0.02 0.00 0.09 -0.04 1.64 1.72 1iwaM1 LEU 455 HB3 0.02 0.15 0.09 -0.04 1.64 1.86 1iwaM1 LEU 455 HG 0.04 0.03 -0.19 -0.04 1.64 1.47 1iwaM1 LEU 455 HD13 0.05 0.03 0.04 -0.04 0.93 1.02 1iwaM1 LEU 455 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1iwaM1 ARG 456 H 0.02 0.54 -0.04 -0.55 8.46 8.44 1iwaM1 ARG 456 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1iwaM1 ARG 456 HB2 0.00 0.25 0.17 -0.04 1.90 2.28 1iwaM1 ARG 456 HB3 -0.00 0.07 0.18 -0.04 1.80 2.01 1iwaM1 ARG 456 HG2 -0.02 -0.07 -0.09 -0.04 1.67 1.46 1iwaM1 ARG 456 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.60 1iwaM1 ARG 456 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1iwaM1 ARG 456 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1iwaM1 THR 457 H 0.02 0.64 -0.16 -0.55 8.28 8.23 1iwaM1 THR 457 HA -0.11 0.01 0.40 -0.75 4.39 3.93 1iwaM1 THR 457 HB -0.01 0.15 0.12 -0.04 4.32 4.53 1iwaM1 THR 457 HG23 -0.34 -0.03 -0.07 -0.04 1.22 0.74 1iwaM1 ALA 458 H 0.02 0.51 -0.07 -0.55 8.40 8.31 1iwaM1 ALA 458 HA -0.35 -0.02 0.44 -0.75 4.34 3.65 1iwaM1 ALA 458 HB3 0.24 0.00 0.10 -0.04 1.41 1.71 1iwaM1 LEU 459 H 0.03 0.72 -0.13 -0.55 8.37 8.45 1iwaM1 LEU 459 HA 0.14 0.08 0.33 -0.75 4.35 4.14 1iwaM1 LEU 459 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 1iwaM1 LEU 459 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 1iwaM1 LEU 459 HG 0.07 0.13 -0.07 -0.04 1.64 1.72 1iwaM1 LEU 459 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.70 1iwaM1 LEU 459 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.82 1iwaM1 ASP 460 H -0.07 0.41 -0.23 -0.55 8.40 7.97 1iwaM1 ASP 460 HA -0.04 0.04 0.53 -0.75 4.63 4.40 1iwaM1 ASP 460 HB2 -0.12 0.07 0.16 -0.04 2.71 2.77 1iwaM1 ASP 460 HB3 -0.09 -0.06 0.02 -0.04 2.70 2.53 1iwaM1 LEU 461 H -0.29 0.60 -0.02 -0.55 8.37 8.11 1iwaM1 LEU 461 HA -0.34 -0.02 0.36 -0.75 4.35 3.60 1iwaM1 LEU 461 HB2 -0.68 0.21 0.19 -0.04 1.64 1.31 1iwaM1 LEU 461 HB3 -1.46 0.01 0.05 -0.04 1.64 0.20 1iwaM1 LEU 461 HG -0.53 -0.04 0.05 -0.04 1.64 1.07 1iwaM1 LEU 461 HD13 -1.37 -0.01 -0.03 -0.04 0.93 -0.52 1iwaM1 LEU 461 HD23 -0.53 -0.02 -0.00 -0.04 0.89 0.30 1iwaM1 TRP 462 H -0.12 0.51 -0.23 -0.55 7.97 7.58 1iwaM1 TRP 462 HA -0.17 0.13 0.81 -0.75 4.62 4.63 1iwaM1 TRP 462 HB2 -0.35 0.14 0.06 -0.04 3.23 3.04 1iwaM1 TRP 462 HB3 -0.82 -0.06 0.11 -0.04 3.23 2.41 1iwaM1 TRP 462 HD1 -0.11 0.03 -0.10 -0.04 7.22 7.00 1iwaM1 TRP 462 HE1 -0.02 -0.03 -0.11 -0.04 10.20 10.00 1iwaM1 TRP 462 HE3 0.02 0.14 0.01 -0.04 7.59 7.72 1iwaM1 TRP 462 HZ2 0.02 0.00 -0.17 -0.04 7.44 7.26 1iwaM1 TRP 462 HZ3 0.07 0.05 -0.04 -0.04 7.13 7.17 1iwaM1 TRP 462 HH2 0.07 -0.08 -0.36 -0.04 7.19 6.78 1iwaM1 LYS 463 H -0.01 0.38 -0.53 -0.55 8.42 7.70 1iwaM1 LYS 463 HA 0.08 0.16 0.39 -0.75 4.32 4.20 1iwaM1 LYS 463 HB2 -0.00 0.15 0.21 -0.04 1.87 2.18 1iwaM1 LYS 463 HB3 0.00 -0.11 0.15 -0.04 1.79 1.80 1iwaM1 LYS 463 HG2 0.02 -0.07 -0.08 -0.04 1.46 1.29 1iwaM1 LYS 463 HG3 0.04 -0.00 -0.05 -0.04 1.46 1.40 1iwaM1 LYS 463 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.59 1iwaM1 LYS 463 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1iwaM1 LYS 463 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1iwaM1 LYS 463 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1iwaM1 ASP 464 H 0.02 0.09 -0.06 -0.55 8.40 7.91 1iwaM1 ASP 464 HA 0.07 0.29 0.89 -0.75 4.63 5.13 1iwaM1 ASP 464 HB2 0.01 -0.03 0.11 -0.04 2.71 2.75 1iwaM1 ASP 464 HB3 0.01 -0.03 0.19 -0.04 2.70 2.83 1iwaM1 ILE 465 H 0.05 0.49 -0.56 -0.55 8.25 7.67 1iwaM1 ILE 465 HA -0.08 0.01 0.54 -0.75 4.18 3.88 1iwaM1 ILE 465 HB -0.18 0.14 0.07 -0.04 1.89 1.88 1iwaM1 ILE 465 HG12 0.06 -0.05 -0.15 -0.04 1.49 1.32 1iwaM1 ILE 465 HG13 0.19 -0.03 -0.02 -0.04 1.21 1.30 1iwaM1 ILE 465 HG23 -0.17 -0.02 -0.19 -0.04 0.93 0.51 1iwaM1 ILE 465 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 1iwaM1 THR 466 H -0.27 0.21 0.25 -0.55 8.28 7.92 1iwaM1 THR 466 HA -0.09 0.23 0.80 -0.75 4.39 4.57 1iwaM1 THR 466 HB -0.02 0.09 -0.29 -0.04 4.32 4.05 1iwaM1 THR 466 HG23 -0.11 -0.02 -0.10 -0.04 1.22 0.95 1iwaM1 PHE 467 H 0.11 0.26 -0.03 -0.55 8.34 8.13 1iwaM1 PHE 467 HA 0.14 0.12 0.75 -0.75 4.62 4.88 1iwaM1 PHE 467 HB2 0.09 0.22 -0.01 -0.04 3.15 3.41 1iwaM1 PHE 467 HB3 0.24 -0.04 -0.00 -0.04 3.06 3.21 1iwaM1 PHE 467 HD2 0.13 0.15 -0.08 -0.04 7.28 7.43 1iwaM1 PHE 467 HE2 0.06 0.11 -0.04 -0.04 7.38 7.47 1iwaM1 PHE 467 HZ 0.01 -0.09 -0.07 -0.04 7.32 7.14 1iwaM1 ASN 468 H -0.20 0.20 -0.14 -0.55 8.53 7.83 1iwaM1 ASN 468 HA -0.00 0.16 0.76 -0.75 4.76 4.93 1iwaM1 ASN 468 HB2 -0.18 0.00 0.15 -0.04 2.88 2.80 1iwaM1 ASN 468 HB3 -0.09 0.01 0.02 -0.04 2.79 2.68 1iwaM1 ASN 468 HD21 0.01 0.02 -0.08 -0.04 7.03 6.93 1iwaM1 ASN 468 HD22 0.01 0.12 -0.12 -0.04 7.74 7.71 1iwaM1 TYR 469 H 0.16 0.40 0.11 -0.55 8.29 8.41 1iwaM1 TYR 469 HA 0.03 0.13 0.77 -0.75 4.56 4.73 1iwaM1 TYR 469 HB2 0.04 0.01 -0.13 -0.04 3.06 2.94 1iwaM1 TYR 469 HB3 0.03 0.02 -0.00 -0.04 2.98 2.98 1iwaM1 TYR 469 HD2 0.08 0.05 -0.23 -0.04 7.15 7.00 1iwaM1 TYR 469 HE2 0.15 -0.01 -0.06 -0.04 6.85 6.90 1iwaM1 THR 470 H 0.12 0.12 0.09 -0.55 8.28 8.07 1iwaM1 THR 470 HA 0.05 0.02 0.46 -0.75 4.39 4.17 1iwaM1 THR 470 HB 0.06 -0.02 0.09 -0.04 4.32 4.41 1iwaM1 THR 470 HG23 0.03 0.07 -0.04 -0.04 1.22 1.24 1iwaM1 SER 471 H 0.03 0.07 0.18 -0.55 8.46 8.20 1iwaM1 SER 471 HA 0.03 0.06 0.50 -0.75 4.49 4.32 1iwaM1 SER 471 HB2 0.02 0.01 0.03 -0.04 3.95 3.96 1iwaM1 SER 471 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.84 1iwaM1 THR 472 H 0.02 0.03 0.19 -0.55 8.28 7.97 1iwaM1 THR 472 HA 0.03 0.18 0.73 -0.75 4.39 4.58 1iwaM1 THR 472 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1iwaM1 THR 472 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1iwaM1 ASP 473 H 0.04 -0.07 0.09 -0.55 8.40 7.92 1iwaM1 ASP 473 HA 0.07 0.18 0.70 -0.75 4.63 4.83 1iwaM1 ASP 473 HB2 0.08 0.20 0.10 -0.04 2.71 3.05 1iwaM1 ASP 473 HB3 0.09 -0.16 0.23 -0.04 2.70 2.81 1iwaM1 THR 474 H 0.05 0.31 0.09 -0.55 8.28 8.18 1iwaM1 THR 474 HA 0.02 0.09 0.98 -0.75 4.39 4.73 1iwaM1 THR 474 HB 0.03 0.13 -0.05 -0.04 4.32 4.39 1iwaM1 THR 474 HG23 0.01 -0.04 0.08 -0.04 1.22 1.23 1iwaM1 SER 475 H 0.02 0.02 0.13 -0.55 8.46 8.09 1iwaM1 SER 475 HA 0.09 0.16 0.40 -0.75 4.49 4.38 1iwaM1 SER 475 HB2 0.02 0.18 0.12 -0.04 3.95 4.23 1iwaM1 SER 475 HB3 0.03 -0.09 0.04 -0.04 3.93 3.87 1iwaM1 ASP 476 H 0.19 0.18 0.13 -0.55 8.40 8.34 1iwaM1 ASP 476 HA -0.10 0.23 0.84 -0.75 4.63 4.85 1iwaM1 ASP 476 HB2 -0.06 0.01 0.01 -0.04 2.71 2.63 1iwaM1 ASP 476 HB3 -0.39 -0.03 0.11 -0.04 2.70 2.35 1iwaM1 PHE 477 H 0.20 0.04 -0.09 -0.55 8.34 7.93 1iwaM1 PHE 477 HA 0.01 0.30 0.80 -0.75 4.62 4.98 1iwaM1 PHE 477 HB2 -0.06 -0.12 -0.16 -0.04 3.15 2.76 1iwaM1 PHE 477 HB3 -0.02 0.04 0.08 -0.04 3.06 3.11 1iwaM1 PHE 477 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.18 1iwaM1 PHE 477 HE2 0.10 0.03 -0.05 -0.04 7.38 7.42 1iwaM1 PHE 477 HZ 0.36 0.03 -0.05 -0.04 7.32 7.61 1iwaM1 VAL 478 H 0.03 0.18 -0.27 -0.55 8.24 7.63 1iwaM1 VAL 478 HA 0.05 0.23 0.70 -0.75 4.13 4.35 1iwaM1 VAL 478 HB 0.02 0.05 0.04 -0.04 2.12 2.19 1iwaM1 VAL 478 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.87 1iwaM1 VAL 478 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86