============================================================================= 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 41.701 -8.871 99.502 -99.200 -91.000 TYR 15 0.840 29.622 -16.225 96.523 -99.200 -91.000 TYR 20 0.840 31.616 -10.047 95.414 -99.200 -91.000 TRP 21 1.040 24.558 -7.471 102.919 -99.200 -91.000 TRP6 21 1.020 22.487 -7.096 101.842 -99.200 -91.000 TYR 25 0.840 26.903 1.097 95.419 -99.200 -91.000 PHE 36 1.000 19.798 -10.880 88.486 -99.200 -91.000 TRP 62 1.040 35.710 -22.395 93.968 -99.200 -91.000 TRP6 62 1.020 36.501 -23.791 95.700 -99.200 -91.000 TRP 66 1.040 47.493 -14.303 95.348 -99.200 -91.000 TRP6 66 1.020 48.780 -12.800 94.055 -99.200 -91.000 TYR 76 0.840 37.924 -2.640 88.559 -99.200 -91.000 TYR 81 0.840 20.904 -1.136 94.978 -99.200 -91.000 TYR 93 0.840 13.356 -13.802 100.345 -99.200 -91.000 PHE 94 1.000 10.065 -8.776 93.046 -99.200 -91.000 TYR 96 0.840 15.364 -3.049 93.862 -99.200 -91.000 TYR 99 0.840 25.815 -6.272 88.127 -99.200 -91.000 PHE 104 1.000 28.369 -3.842 82.887 -99.200 -91.000 PHE 121 1.000 19.471 -15.926 85.026 -99.200 -91.000 PHE 123 1.000 26.681 -20.090 92.829 -99.200 -91.000 TYR 140 0.840 26.393 -0.327 78.788 -99.200 -91.000 PHE 144 1.000 24.867 -0.664 74.085 -99.200 -91.000 PHE 161 1.000 3.624 10.987 58.400 -99.200 -91.000 TYR 181 0.840 6.188 -16.012 50.784 -99.200 -91.000 TYR 186 0.840 -1.315 -7.406 42.631 -99.200 -91.000 PHE 195 1.000 5.708 -2.270 56.482 -99.200 -91.000 PHE 207 1.000 9.505 -24.639 51.859 -99.200 -91.000 TRP 210 1.040 18.636 -16.770 49.215 -99.200 -91.000 TRP6 210 1.020 19.448 -14.601 48.720 -99.200 -91.000 TYR 214 0.840 15.350 -11.914 49.620 -99.200 -91.000 PHE 216 1.000 8.490 -15.365 40.580 -99.200 -91.000 HIS 234 0.900 6.925 -10.242 51.806 -99.200 -91.000 TYR 235 0.840 7.575 -6.843 58.145 -99.200 -91.000 TYR 247 0.840 27.213 -8.207 56.572 -99.200 -91.000 PHE 252 1.000 18.578 -10.643 44.706 -99.200 -91.000 TYR 269 0.840 21.253 -11.368 72.982 -99.200 -91.000 TRP 278 1.040 23.650 -4.188 55.334 -99.200 -91.000 TRP6 278 1.020 21.413 -4.012 54.587 -99.200 -91.000 HIS 287 0.900 9.065 -7.581 62.032 -99.200 -91.000 HIS 289 0.900 9.231 -14.274 64.804 -99.200 -91.000 TYR 296 0.840 14.569 -15.431 76.694 -99.200 -91.000 HIS 302 0.900 15.628 -20.103 85.960 -99.200 -91.000 PHE 306 1.000 9.521 -8.906 74.483 -99.200 -91.000 TRP 312 1.040 19.604 -6.640 77.550 -99.200 -91.000 TRP6 312 1.020 19.541 -8.942 78.100 -99.200 -91.000 HIS 320 0.900 8.680 -2.602 61.933 -99.200 -91.000 HIS 322 0.900 6.428 -10.560 65.658 -99.200 -91.000 PHE 340 1.000 6.522 -7.057 78.302 -99.200 -91.000 TYR 341 0.840 2.625 -2.605 72.540 -99.200 -91.000 PHE 358 1.000 10.446 -4.834 89.911 -99.200 -91.000 PHE 359 1.000 16.242 -1.093 88.399 -99.200 -91.000 TRP 363 1.040 14.441 4.027 76.542 -99.200 -91.000 TRP6 363 1.020 15.995 2.360 75.907 -99.200 -91.000 HIS 378 0.900 -11.206 -11.631 65.618 -99.200 -91.000 HIS 383 0.900 -13.931 -3.424 70.654 -99.200 -91.000 HIS 387 0.900 -8.342 -0.195 76.506 -99.200 -91.000 TYR 388 0.840 -6.623 -4.309 76.504 -99.200 -91.000 PHE 397 1.000 -5.394 -7.468 61.822 -99.200 -91.000 HIS 404 0.900 -13.013 -11.838 53.609 -99.200 -91.000 TYR 432 0.840 -10.745 3.794 71.515 -99.200 -91.000 TRP 457 1.040 -12.077 -15.725 61.718 -99.200 -91.000 TRP6 457 1.020 -11.146 -14.346 60.030 -99.200 -91.000 PHE 462 1.000 -7.381 -17.051 70.098 -99.200 -91.000 TYR 464 0.840 -6.622 -20.545 76.478 -99.200 -91.000 PHE 472 1.000 5.511 -5.116 93.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwaA1 THR 6 HA -0.03 -0.02 0.14 -0.75 4.39 3.73 1iwaA1 ARG 7 H -0.06 0.07 0.17 -0.55 8.46 8.09 1iwaA1 ARG 7 HA -0.07 0.18 0.80 -0.75 4.34 4.49 1iwaA1 ARG 7 HB2 -0.13 -0.04 -0.02 -0.04 1.90 1.68 1iwaA1 ARG 7 HB3 -0.12 -0.01 0.12 -0.04 1.80 1.76 1iwaA1 ARG 7 HG2 -0.07 -0.03 -0.04 -0.04 1.67 1.48 1iwaA1 ARG 7 HG3 -0.06 0.08 -0.21 -0.04 1.67 1.44 1iwaA1 ARG 7 HD2 -0.05 0.00 -0.24 -0.04 3.22 2.89 1iwaA1 ARG 7 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 1iwaA1 ILE 8 H -0.06 -0.05 0.10 -0.55 8.25 7.68 1iwaA1 ILE 8 HA -0.11 0.02 0.35 -0.75 4.18 3.69 1iwaA1 ILE 8 HB -0.04 0.05 -0.02 -0.04 1.89 1.84 1iwaA1 ILE 8 HG12 -0.05 -0.00 0.09 -0.04 1.49 1.49 1iwaA1 ILE 8 HG13 -0.05 -0.07 0.15 -0.04 1.21 1.21 1iwaA1 ILE 8 HG23 -0.03 0.01 0.15 -0.04 0.93 1.03 1iwaA1 ILE 8 HD13 -0.02 0.01 0.04 -0.04 0.88 0.87 1iwaA1 LYS 9 H -0.04 0.05 0.19 -0.55 8.42 8.08 1iwaA1 LYS 9 HA -0.02 0.24 0.82 -0.75 4.32 4.60 1iwaA1 LYS 9 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 1iwaA1 LYS 9 HB3 0.04 -0.12 -0.02 -0.04 1.79 1.65 1iwaA1 LYS 9 HG2 0.15 0.18 -0.35 -0.04 1.46 1.40 1iwaA1 LYS 9 HG3 0.07 -0.16 -0.23 -0.04 1.46 1.10 1iwaA1 LYS 9 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.64 1iwaA1 LYS 9 HD3 -0.01 0.08 -0.01 -0.04 1.68 1.70 1iwaA1 LYS 9 HE2 -0.14 0.04 -0.04 -0.04 2.99 2.82 1iwaA1 LYS 9 HE3 -0.13 -0.01 -0.18 -0.04 2.99 2.64 1iwaA1 ASN 10 H 0.01 0.19 -0.06 -0.55 8.53 8.13 1iwaA1 ASN 10 HA 0.00 0.16 0.69 -0.75 4.76 4.85 1iwaA1 ASN 10 HB2 -0.01 0.05 -0.14 -0.04 2.88 2.75 1iwaA1 ASN 10 HB3 -0.00 0.00 0.12 -0.04 2.79 2.86 1iwaA1 ASN 10 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.96 1iwaA1 ASN 10 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1iwaA1 SER 11 H 0.01 0.25 -0.07 -0.55 8.46 8.11 1iwaA1 SER 11 HA -0.01 0.15 0.36 -0.75 4.49 4.24 1iwaA1 SER 11 HB2 0.02 -0.07 0.22 -0.04 3.95 4.08 1iwaA1 SER 11 HB3 0.03 0.28 -0.05 -0.04 3.93 4.15 1iwaA1 ARG 12 H -0.05 0.16 0.13 -0.55 8.46 8.14 1iwaA1 ARG 12 HA -0.15 0.16 0.48 -0.75 4.34 4.07 1iwaA1 ARG 12 HB2 -0.21 0.04 0.11 -0.04 1.90 1.80 1iwaA1 ARG 12 HB3 -0.31 -0.06 0.15 -0.04 1.80 1.53 1iwaA1 ARG 12 HG2 -0.73 0.01 -0.04 -0.04 1.67 0.86 1iwaA1 ARG 12 HG3 -1.28 -0.01 -0.41 -0.04 1.67 -0.07 1iwaA1 ARG 12 HD2 -0.23 -0.01 0.09 -0.04 3.22 3.03 1iwaA1 ARG 12 HD3 -0.27 0.06 0.02 -0.04 3.22 2.99 1iwaA1 TYR 13 H 0.06 0.01 -0.18 -0.55 8.29 7.63 1iwaA1 TYR 13 HA 0.03 0.29 0.67 -0.75 4.56 4.80 1iwaA1 TYR 13 HB2 0.08 -0.01 0.07 -0.04 3.06 3.16 1iwaA1 TYR 13 HB3 0.12 -0.06 0.08 -0.04 2.98 3.09 1iwaA1 TYR 13 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 1iwaA1 TYR 13 HE2 -0.00 0.03 -0.02 -0.04 6.85 6.82 1iwaA1 GLU 14 H 0.02 0.38 -0.62 -0.55 8.60 7.84 1iwaA1 GLU 14 HA 0.07 0.02 0.75 -0.75 4.29 4.38 1iwaA1 GLU 14 HB2 0.02 0.22 -0.07 -0.04 2.09 2.21 1iwaA1 GLU 14 HB3 0.02 -0.44 -0.26 -0.04 1.99 1.28 1iwaA1 GLU 14 HG2 -0.01 0.13 0.02 -0.04 2.34 2.44 1iwaA1 GLU 14 HG3 -0.00 0.25 -0.23 -0.04 2.34 2.32 1iwaA1 SER 15 H 0.05 0.01 0.12 -0.55 8.46 8.09 1iwaA1 SER 15 HA 0.00 0.10 0.32 -0.75 4.49 4.16 1iwaA1 SER 15 HB2 0.01 0.00 0.05 -0.04 3.95 3.97 1iwaA1 SER 15 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97 1iwaA1 GLY 16 H -0.10 0.05 0.17 -0.55 8.43 8.01 1iwaA1 GLY 16 HA2 -0.06 -0.05 0.39 -0.51 4.01 3.78 1iwaA1 GLY 16 HA3 -0.04 0.29 0.89 -0.51 4.01 4.64 1iwaA1 VAL 17 H -0.05 0.13 0.18 -0.55 8.24 7.96 1iwaA1 VAL 17 HA -0.14 0.08 0.89 -0.75 4.13 4.21 1iwaA1 VAL 17 HB 0.03 -0.04 0.18 -0.04 2.12 2.25 1iwaA1 VAL 17 HG13 0.02 0.05 -0.09 -0.04 0.97 0.90 1iwaA1 VAL 17 HG23 -0.02 -0.00 0.05 -0.04 0.95 0.94 1iwaA1 ILE 18 H -0.11 0.26 0.22 -0.55 8.25 8.07 1iwaA1 ILE 18 HA -0.04 0.17 0.86 -0.75 4.18 4.41 1iwaA1 ILE 18 HB -0.04 -0.02 0.05 -0.04 1.89 1.84 1iwaA1 ILE 18 HG12 -0.08 -0.04 0.02 -0.04 1.49 1.35 1iwaA1 ILE 18 HG13 -0.06 0.08 -0.29 -0.04 1.21 0.90 1iwaA1 ILE 18 HG23 -0.05 0.02 -0.21 -0.04 0.93 0.65 1iwaA1 ILE 18 HD13 -0.07 0.02 -0.09 -0.04 0.88 0.70 1iwaA1 PRO 19 HA -0.10 0.09 0.43 -0.51 4.44 4.36 1iwaA1 PRO 19 HB2 0.02 -0.16 0.06 -0.04 2.28 2.15 1iwaA1 PRO 19 HB3 -0.01 0.09 0.13 -0.04 2.02 2.20 1iwaA1 PRO 19 HG2 -0.00 -0.06 0.04 -0.04 2.03 1.97 1iwaA1 PRO 19 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 1iwaA1 PRO 19 HD2 -0.03 0.15 0.21 -0.04 3.68 3.98 1iwaA1 PRO 19 HD3 -0.02 0.18 0.17 -0.04 3.65 3.93 1iwaA1 TYR 20 H 0.08 0.15 0.16 -0.55 8.29 8.13 1iwaA1 TYR 20 HA 0.17 0.19 0.42 -0.75 4.56 4.59 1iwaA1 TYR 20 HB2 0.05 -0.01 0.03 -0.04 3.06 3.08 1iwaA1 TYR 20 HB3 0.11 0.05 -0.24 -0.04 2.98 2.85 1iwaA1 TYR 20 HD2 0.07 -0.03 0.00 -0.04 7.15 7.16 1iwaA1 TYR 20 HE2 0.16 -0.01 -0.11 -0.04 6.85 6.86 1iwaA1 ALA 21 H 0.13 0.06 -0.17 -0.55 8.40 7.87 1iwaA1 ALA 21 HA 0.25 0.08 0.39 -0.75 4.34 4.30 1iwaA1 ALA 21 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.35 1iwaA1 LYS 22 H 0.07 0.23 -0.56 -0.55 8.42 7.60 1iwaA1 LYS 22 HA 0.05 0.18 0.71 -0.75 4.32 4.51 1iwaA1 LYS 22 HB2 0.00 0.10 -0.01 -0.04 1.87 1.92 1iwaA1 LYS 22 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 1iwaA1 LYS 22 HG2 0.00 0.02 0.00 -0.04 1.46 1.45 1iwaA1 LYS 22 HG3 0.03 0.04 -0.03 -0.04 1.46 1.45 1iwaA1 LYS 22 HD2 0.04 -0.15 -0.38 -0.04 1.69 1.17 1iwaA1 LYS 22 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 1iwaA1 LYS 22 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1iwaA1 LYS 22 HE3 0.02 0.05 -0.06 -0.04 2.99 2.95 1iwaA1 MET 22 H 0.09 0.26 -0.38 -0.55 8.47 7.89 1iwaA1 MET 22 HA -0.08 0.23 0.84 -0.75 4.52 4.75 1iwaA1 MET 22 HB2 0.24 0.02 0.11 -0.04 2.15 2.48 1iwaA1 MET 22 HB3 -0.00 -0.02 0.08 -0.04 2.03 2.04 1iwaA1 MET 22 HG2 -0.02 0.02 -0.09 -0.04 2.63 2.50 1iwaA1 MET 22 HG3 0.02 0.24 -0.18 -0.04 2.56 2.59 1iwaA1 MET 22 HE3 -0.28 0.03 -0.26 -0.04 2.10 1.55 1iwaA1 GLY 23 H -0.04 0.09 -0.11 -0.55 8.43 7.82 1iwaA1 GLY 23 HA2 -0.11 0.05 0.25 -0.51 4.01 3.69 1iwaA1 GLY 23 HA3 -0.28 0.23 0.85 -0.51 4.01 4.30 1iwaA1 TYR 24 H -0.04 0.09 0.05 -0.55 8.29 7.84 1iwaA1 TYR 24 HA 0.00 0.52 0.71 -0.75 4.56 5.03 1iwaA1 TYR 24 HB2 0.12 0.00 0.04 -0.04 3.06 3.17 1iwaA1 TYR 24 HB3 0.02 -0.03 0.14 -0.04 2.98 3.07 1iwaA1 TYR 24 HD2 0.09 0.25 0.00 -0.04 7.15 7.45 1iwaA1 TYR 24 HE2 0.08 -0.04 0.03 -0.04 6.85 6.87 1iwaA1 TRP 25 H 0.24 0.13 -0.12 -0.55 7.97 7.66 1iwaA1 TRP 25 HA 0.05 0.19 0.95 -0.75 4.62 5.06 1iwaA1 TRP 25 HB2 0.06 -0.08 0.02 -0.04 3.23 3.18 1iwaA1 TRP 25 HB3 0.04 0.13 0.21 -0.04 3.23 3.56 1iwaA1 TRP 25 HD1 0.02 0.04 -0.05 -0.04 7.22 7.19 1iwaA1 TRP 25 HE1 0.03 -0.01 -0.03 -0.04 10.20 10.15 1iwaA1 TRP 25 HE3 0.04 0.02 0.15 -0.04 7.59 7.76 1iwaA1 TRP 25 HZ2 0.04 -0.00 0.01 -0.04 7.44 7.44 1iwaA1 TRP 25 HZ3 0.03 -0.06 -0.21 -0.04 7.13 6.85 1iwaA1 TRP 25 HH2 0.04 -0.04 -0.05 -0.04 7.19 7.10 1iwaA1 ASN 26 H -0.78 0.42 -0.08 -0.55 8.53 7.54 1iwaA1 ASN 26 HA -0.56 0.09 0.49 -0.75 4.76 4.02 1iwaA1 ASN 26 HB2 -0.15 0.24 -0.32 -0.04 2.88 2.61 1iwaA1 ASN 26 HB3 -0.13 -0.02 -0.05 -0.04 2.79 2.55 1iwaA1 ASN 26 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 1iwaA1 ASN 26 HD22 -0.03 0.11 -0.06 -0.04 7.74 7.73 1iwaA1 PRO 27 HA -0.33 0.45 0.60 -0.51 4.44 4.64 1iwaA1 PRO 27 HB2 -0.08 0.04 0.08 -0.04 2.28 2.28 1iwaA1 PRO 27 HB3 -0.24 -0.00 0.14 -0.04 2.02 1.88 1iwaA1 PRO 27 HG2 -0.16 0.02 0.04 -0.04 2.03 1.89 1iwaA1 PRO 27 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1iwaA1 PRO 27 HD2 -0.69 0.12 0.12 -0.04 3.68 3.20 1iwaA1 PRO 27 HD3 -2.22 0.09 0.09 -0.04 3.65 1.56 1iwaA1 ASP 28 H -0.18 -0.01 -0.47 -0.55 8.40 7.19 1iwaA1 ASP 28 HA -0.05 0.20 0.69 -0.75 4.63 4.72 1iwaA1 ASP 28 HB2 -0.06 -0.02 -0.04 -0.04 2.71 2.55 1iwaA1 ASP 28 HB3 -0.05 0.00 0.07 -0.04 2.70 2.68 1iwaA1 TYR 29 H 0.02 0.41 -0.26 -0.55 8.29 7.91 1iwaA1 TYR 29 HA -0.10 -0.04 0.31 -0.75 4.56 3.99 1iwaA1 TYR 29 HB2 -0.10 0.00 0.04 -0.04 3.06 2.96 1iwaA1 TYR 29 HB3 -0.08 0.03 0.03 -0.04 2.98 2.92 1iwaA1 TYR 29 HD2 -0.23 -0.04 -0.11 -0.04 7.15 6.73 1iwaA1 TYR 29 HE2 -0.13 -0.07 -0.07 -0.04 6.85 6.53 1iwaA1 GLN 30 H -0.56 0.10 0.14 -0.55 8.47 7.60 1iwaA1 GLN 30 HA -0.36 0.12 0.76 -0.75 4.36 4.13 1iwaA1 GLN 30 HB2 -0.32 -0.06 0.18 -0.04 2.15 1.91 1iwaA1 GLN 30 HB3 -0.25 0.03 0.04 -0.04 2.02 1.80 1iwaA1 GLN 30 HG2 -0.17 0.06 0.06 -0.04 2.40 2.31 1iwaA1 GLN 30 HG3 -0.13 -0.05 0.04 -0.04 2.39 2.20 1iwaA1 GLN 30 HE21 -0.09 -0.07 -0.05 -0.04 6.97 6.72 1iwaA1 GLN 30 HE22 -0.11 0.46 -0.07 -0.04 7.69 7.93 1iwaA1 VAL 31 H -0.43 0.18 0.10 -0.55 8.24 7.54 1iwaA1 VAL 31 HA -0.37 0.01 0.36 -0.75 4.13 3.38 1iwaA1 VAL 31 HB -0.21 -0.02 0.06 -0.04 2.12 1.92 1iwaA1 VAL 31 HG13 -0.07 -0.02 -0.20 -0.04 0.97 0.64 1iwaA1 VAL 31 HG23 -0.53 0.02 -0.03 -0.04 0.95 0.36 1iwaA1 LYS 32 H -0.03 0.12 0.20 -0.55 8.42 8.15 1iwaA1 LYS 32 HA -0.07 0.22 0.85 -0.75 4.32 4.56 1iwaA1 LYS 32 HB2 0.04 -0.09 0.11 -0.04 1.87 1.88 1iwaA1 LYS 32 HB3 -0.00 -0.07 0.14 -0.04 1.79 1.82 1iwaA1 LYS 32 HG2 -0.07 0.10 -0.06 -0.04 1.46 1.39 1iwaA1 LYS 32 HG3 0.01 0.09 0.02 -0.04 1.46 1.54 1iwaA1 LYS 32 HD2 0.08 -0.05 0.01 -0.04 1.69 1.68 1iwaA1 LYS 32 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1iwaA1 LYS 32 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1iwaA1 LYS 32 HE3 0.19 0.06 0.00 -0.04 2.99 3.20 1iwaA1 ASP 33 H -0.02 0.19 0.18 -0.55 8.40 8.20 1iwaA1 ASP 33 HA -0.02 0.16 0.47 -0.75 4.63 4.48 1iwaA1 ASP 33 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.78 1iwaA1 ASP 33 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 1iwaA1 THR 34 H 0.01 -0.01 -0.24 -0.55 8.28 7.49 1iwaA1 THR 34 HA 0.03 0.10 0.73 -0.75 4.39 4.49 1iwaA1 THR 34 HB 0.06 -0.00 0.12 -0.04 4.32 4.45 1iwaA1 THR 34 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.20 1iwaA1 ASP 35 H 0.03 0.16 -0.32 -0.55 8.40 7.72 1iwaA1 ASP 35 HA 0.10 0.08 0.57 -0.75 4.63 4.62 1iwaA1 ASP 35 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 1iwaA1 ASP 35 HB3 0.12 0.06 0.03 -0.04 2.70 2.87 1iwaA1 VAL 36 H 0.14 0.59 0.37 -0.55 8.24 8.79 1iwaA1 VAL 36 HA -0.15 0.25 0.92 -0.75 4.13 4.39 1iwaA1 VAL 36 HB -0.02 -0.04 0.15 -0.04 2.12 2.17 1iwaA1 VAL 36 HG13 -0.39 -0.01 -0.10 -0.04 0.97 0.43 1iwaA1 VAL 36 HG23 -0.72 -0.00 0.01 -0.04 0.95 0.20 1iwaA1 LEU 37 H -0.22 0.64 0.38 -0.55 8.37 8.63 1iwaA1 LEU 37 HA 0.16 0.35 1.22 -0.75 4.35 5.33 1iwaA1 LEU 37 HB2 -0.85 -0.13 0.08 -0.04 1.64 0.70 1iwaA1 LEU 37 HB3 -0.01 0.01 0.04 -0.04 1.64 1.63 1iwaA1 LEU 37 HG -0.12 0.14 -0.18 -0.04 1.64 1.44 1iwaA1 LEU 37 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1iwaA1 LEU 37 HD23 0.11 0.02 -0.21 -0.04 0.89 0.77 1iwaA1 ALA 38 H 0.28 0.61 0.43 -0.55 8.40 9.18 1iwaA1 ALA 38 HA -0.00 0.18 1.01 -0.75 4.34 4.78 1iwaA1 ALA 38 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 1iwaA1 LEU 39 H -0.08 0.58 0.35 -0.55 8.37 8.67 1iwaA1 LEU 39 HA -0.23 0.35 1.10 -0.75 4.35 4.82 1iwaA1 LEU 39 HB2 -0.64 -0.00 -0.06 -0.04 1.64 0.89 1iwaA1 LEU 39 HB3 -0.51 -0.13 0.17 -0.04 1.64 1.13 1iwaA1 LEU 39 HG -0.53 0.15 -0.27 -0.04 1.64 0.95 1iwaA1 LEU 39 HD13 -1.29 -0.00 -0.16 -0.04 0.93 -0.56 1iwaA1 LEU 39 HD23 -2.20 -0.04 -0.12 -0.04 0.89 -1.50 1iwaA1 PHE 40 H 0.08 0.63 0.38 -0.55 8.34 8.88 1iwaA1 PHE 40 HA -0.03 0.26 1.11 -0.75 4.62 5.22 1iwaA1 PHE 40 HB2 -0.03 0.01 0.12 -0.04 3.15 3.21 1iwaA1 PHE 40 HB3 -0.06 0.00 -0.07 -0.04 3.06 2.90 1iwaA1 PHE 40 HD2 -0.04 0.01 -0.21 -0.04 7.28 6.99 1iwaA1 PHE 40 HE2 0.10 0.02 -0.12 -0.04 7.38 7.33 1iwaA1 PHE 40 HZ 0.12 0.17 -0.04 -0.04 7.32 7.53 1iwaA1 ARG 41 H 0.18 0.61 0.29 -0.55 8.46 8.99 1iwaA1 ARG 41 HA 0.10 0.13 0.80 -0.75 4.34 4.63 1iwaA1 ARG 41 HB2 0.25 -0.05 0.02 -0.04 1.90 2.08 1iwaA1 ARG 41 HB3 0.13 0.01 0.19 -0.04 1.80 2.09 1iwaA1 ARG 41 HG2 -0.03 0.03 -0.24 -0.04 1.67 1.40 1iwaA1 ARG 41 HG3 -0.19 -0.07 -0.09 -0.04 1.67 1.27 1iwaA1 ARG 41 HD2 0.09 0.11 -0.01 -0.04 3.22 3.36 1iwaA1 ARG 41 HD3 0.01 -0.11 -0.11 -0.04 3.22 2.97 1iwaA1 VAL 42 H 0.08 0.83 0.25 -0.55 8.24 8.85 1iwaA1 VAL 42 HA 0.03 0.20 0.85 -0.75 4.13 4.45 1iwaA1 VAL 42 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 1iwaA1 VAL 42 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 1iwaA1 VAL 42 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 1iwaA1 THR 43 H 0.04 0.47 0.16 -0.55 8.28 8.39 1iwaA1 THR 43 HA 0.08 0.46 0.98 -0.75 4.39 5.16 1iwaA1 THR 43 HB 0.05 -0.06 0.19 -0.04 4.32 4.46 1iwaA1 THR 43 HG23 0.03 0.00 -0.07 -0.04 1.22 1.14 1iwaA1 PRO 44 HA 0.01 -0.01 0.65 -0.51 4.44 4.59 1iwaA1 PRO 44 HB2 -0.03 0.16 -0.05 -0.04 2.28 2.31 1iwaA1 PRO 44 HB3 -0.05 -0.13 0.00 -0.04 2.02 1.80 1iwaA1 PRO 44 HG2 0.04 0.08 0.04 -0.04 2.03 2.15 1iwaA1 PRO 44 HG3 -0.14 -0.09 -0.01 -0.04 2.03 1.74 1iwaA1 PRO 44 HD2 0.20 0.42 0.15 -0.04 3.68 4.40 1iwaA1 PRO 44 HD3 0.07 -0.01 -0.17 -0.04 3.65 3.49 1iwaA1 GLN 45 H 0.01 0.63 0.40 -0.55 8.47 8.96 1iwaA1 GLN 45 HA 0.01 0.07 0.49 -0.75 4.36 4.17 1iwaA1 GLN 45 HB2 -0.00 -0.04 0.18 -0.04 2.15 2.25 1iwaA1 GLN 45 HB3 -0.01 0.04 0.05 -0.04 2.02 2.07 1iwaA1 GLN 45 HG2 0.01 -0.22 -0.14 -0.04 2.40 2.00 1iwaA1 GLN 45 HG3 -0.01 0.14 0.08 -0.04 2.39 2.56 1iwaA1 GLN 45 HE21 -0.02 -0.09 0.02 -0.04 6.97 6.84 1iwaA1 GLN 45 HE22 -0.02 0.31 0.04 -0.04 7.69 7.98 1iwaA1 PRO 46 HA 0.01 0.03 0.46 -0.51 4.44 4.43 1iwaA1 PRO 46 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 1iwaA1 PRO 46 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1iwaA1 PRO 46 HG2 -0.00 0.01 0.11 -0.04 2.03 2.10 1iwaA1 PRO 46 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1iwaA1 PRO 46 HD2 -0.00 0.07 0.25 -0.04 3.68 3.95 1iwaA1 PRO 46 HD3 0.00 0.15 0.22 -0.04 3.65 3.99 1iwaA1 GLY 47 H -0.00 0.15 0.15 -0.55 8.43 8.18 1iwaA1 GLY 47 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.79 1iwaA1 GLY 47 HA3 -0.01 0.13 0.60 -0.51 4.01 4.23 1iwaA1 VAL 48 H -0.01 0.72 -0.33 -0.55 8.24 8.06 1iwaA1 VAL 48 HA -0.02 0.01 0.67 -0.75 4.13 4.04 1iwaA1 VAL 48 HB -0.02 0.09 0.07 -0.04 2.12 2.22 1iwaA1 VAL 48 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1iwaA1 VAL 48 HG23 0.00 0.05 -0.04 -0.04 0.95 0.92 1iwaA1 ASP 49 H -0.05 0.11 0.16 -0.55 8.40 8.08 1iwaA1 ASP 49 HA -0.12 0.20 0.44 -0.75 4.63 4.39 1iwaA1 ASP 49 HB2 -0.08 0.14 0.16 -0.04 2.71 2.89 1iwaA1 ASP 49 HB3 -0.11 -0.17 0.20 -0.04 2.70 2.58 1iwaA1 PRO 50 HA -0.31 0.11 0.37 -0.51 4.44 4.10 1iwaA1 PRO 50 HB2 -0.77 0.02 -0.08 -0.04 2.28 1.41 1iwaA1 PRO 50 HB3 -1.28 0.16 0.05 -0.04 2.02 0.92 1iwaA1 PRO 50 HG2 -0.34 -0.10 0.08 -0.04 2.03 1.63 1iwaA1 PRO 50 HG3 -0.48 0.12 0.06 -0.04 2.03 1.69 1iwaA1 PRO 50 HD2 -0.19 0.03 0.25 -0.04 3.68 3.73 1iwaA1 PRO 50 HD3 -0.23 0.31 0.22 -0.04 3.65 3.90 1iwaA1 ILE 51 H -0.34 0.14 -0.24 -0.55 8.25 7.27 1iwaA1 ILE 51 HA -0.52 0.13 0.39 -0.75 4.18 3.42 1iwaA1 ILE 51 HB -0.49 -0.04 0.05 -0.04 1.89 1.37 1iwaA1 ILE 51 HG12 -0.86 0.04 -0.00 -0.04 1.49 0.63 1iwaA1 ILE 51 HG13 -0.39 -0.01 0.01 -0.04 1.21 0.77 1iwaA1 ILE 51 HG23 -1.51 0.01 -0.16 -0.04 0.93 -0.78 1iwaA1 ILE 51 HD13 -0.46 0.02 0.00 -0.04 0.88 0.40 1iwaA1 GLU 52 H -0.22 0.13 -0.22 -0.55 8.60 7.74 1iwaA1 GLU 52 HA -0.08 -0.03 0.42 -0.75 4.29 3.84 1iwaA1 GLU 52 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.08 1iwaA1 GLU 52 HB3 -0.06 0.14 0.15 -0.04 1.99 2.19 1iwaA1 GLU 52 HG2 0.06 0.08 0.01 -0.04 2.34 2.45 1iwaA1 GLU 52 HG3 0.12 0.05 -0.22 -0.04 2.34 2.25 1iwaA1 ALA 53 H -0.12 0.69 -0.16 -0.55 8.40 8.27 1iwaA1 ALA 53 HA -0.03 -0.01 0.28 -0.75 4.34 3.82 1iwaA1 ALA 53 HB3 -0.08 0.05 -0.02 -0.04 1.41 1.32 1iwaA1 ALA 54 H -0.14 0.58 -0.24 -0.55 8.40 8.06 1iwaA1 ALA 54 HA -0.10 0.03 0.35 -0.75 4.34 3.87 1iwaA1 ALA 54 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1iwaA1 ALA 55 H -0.05 0.58 -0.13 -0.55 8.40 8.25 1iwaA1 ALA 55 HA 0.11 0.12 0.33 -0.75 4.34 4.14 1iwaA1 ALA 55 HB3 0.17 -0.00 -0.12 -0.04 1.41 1.42 1iwaA1 ALA 56 H -0.15 0.69 -0.33 -0.55 8.40 8.06 1iwaA1 ALA 56 HA -1.35 -0.08 0.35 -0.75 4.34 2.52 1iwaA1 ALA 56 HB3 -0.27 0.04 0.06 -0.04 1.41 1.21 1iwaA1 VAL 57 H -0.33 0.58 -0.13 -0.55 8.24 7.80 1iwaA1 VAL 57 HA -0.50 -0.03 0.37 -0.75 4.13 3.22 1iwaA1 VAL 57 HB -0.34 0.14 0.13 -0.04 2.12 2.01 1iwaA1 VAL 57 HG13 -0.85 -0.02 -0.14 -0.04 0.97 -0.09 1iwaA1 VAL 57 HG23 -0.37 0.06 -0.00 -0.04 0.95 0.60 1iwaA1 ALA 58 H -0.23 0.54 -0.20 -0.55 8.40 7.96 1iwaA1 ALA 58 HA -0.16 0.03 0.28 -0.75 4.34 3.74 1iwaA1 ALA 58 HB3 -0.07 0.01 -0.05 -0.04 1.41 1.26 1iwaA1 GLY 59 H -0.53 0.68 -0.07 -0.55 8.43 7.97 1iwaA1 GLY 59 HA2 -1.25 -0.04 0.49 -0.51 4.01 2.70 1iwaA1 GLY 59 HA3 -1.15 0.02 0.32 -0.51 4.01 2.70 1iwaA1 GLU 60 H -0.58 0.62 -0.06 -0.55 8.60 8.04 1iwaA1 GLU 60 HA -0.18 0.10 0.32 -0.75 4.29 3.77 1iwaA1 GLU 60 HB2 -0.55 0.15 0.06 -0.04 2.09 1.71 1iwaA1 GLU 60 HB3 -0.27 -0.09 -0.01 -0.04 1.99 1.58 1iwaA1 GLU 60 HG2 -0.67 0.01 -0.04 -0.04 2.34 1.60 1iwaA1 GLU 60 HG3 -0.97 -0.07 -0.07 -0.04 2.34 1.19 1iwaA1 SER 61 H -0.18 0.30 -0.61 -0.55 8.46 7.42 1iwaA1 SER 61 HA 0.01 0.17 0.80 -0.75 4.49 4.72 1iwaA1 SER 61 HB2 0.17 -0.00 0.02 -0.04 3.95 4.10 1iwaA1 SER 61 HB3 -0.01 -0.09 0.05 -0.04 3.93 3.84 1iwaA1 SER 62 H -0.08 0.26 -0.46 -0.55 8.46 7.63 1iwaA1 SER 62 HA 0.06 0.17 0.88 -0.75 4.49 4.84 1iwaA1 SER 62 HB2 0.07 0.11 0.16 -0.04 3.95 4.25 1iwaA1 SER 62 HB3 0.07 0.07 -0.04 -0.04 3.93 3.99 1iwaA1 THR 63 H -0.00 -0.01 0.30 -0.55 8.28 8.02 1iwaA1 THR 63 HA 0.01 0.26 0.96 -0.75 4.39 4.86 1iwaA1 THR 63 HB 0.07 -0.04 0.06 -0.04 4.32 4.37 1iwaA1 THR 63 HG23 0.08 0.01 -0.34 -0.04 1.22 0.92 1iwaA1 ALA 64 H -0.11 0.20 0.25 -0.55 8.40 8.19 1iwaA1 ALA 64 HA 0.17 0.09 0.48 -0.75 4.34 4.33 1iwaA1 ALA 64 HB3 -0.15 -0.03 -0.03 -0.04 1.41 1.15 1iwaA1 THR 65 H 0.16 0.36 0.21 -0.55 8.28 8.46 1iwaA1 THR 65 HA 0.20 0.11 0.45 -0.75 4.39 4.39 1iwaA1 THR 65 HB 0.07 0.19 -0.14 -0.04 4.32 4.40 1iwaA1 THR 65 HG23 -0.08 -0.10 -0.08 -0.04 1.22 0.92 1iwaA1 TRP 66 H 0.55 0.15 0.11 -0.55 7.97 8.24 1iwaA1 TRP 66 HA 0.09 0.06 0.31 -0.75 4.62 4.32 1iwaA1 TRP 66 HB2 0.06 -0.00 0.10 -0.04 3.23 3.35 1iwaA1 TRP 66 HB3 0.14 0.00 0.12 -0.04 3.23 3.45 1iwaA1 TRP 66 HD1 0.06 0.00 0.06 -0.04 7.22 7.30 1iwaA1 TRP 66 HE1 0.03 0.02 -0.03 -0.04 10.20 10.18 1iwaA1 TRP 66 HE3 -0.00 -0.00 -0.09 -0.04 7.59 7.46 1iwaA1 TRP 66 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.39 1iwaA1 TRP 66 HZ3 -0.00 -0.01 -0.03 -0.04 7.13 7.04 1iwaA1 TRP 66 HH2 0.01 0.00 -0.03 -0.04 7.19 7.13 1iwaA1 THR 67 H -0.57 0.11 -0.38 -0.55 8.28 6.89 1iwaA1 THR 67 HA -0.42 0.16 0.84 -0.75 4.39 4.22 1iwaA1 THR 67 HB -2.00 -0.01 -0.20 -0.04 4.32 2.08 1iwaA1 THR 67 HG23 -0.94 -0.00 -0.17 -0.04 1.22 0.06 1iwaA1 VAL 68 H -0.20 0.41 0.14 -0.55 8.24 8.03 1iwaA1 VAL 68 HA -0.05 0.07 0.51 -0.75 4.13 3.91 1iwaA1 VAL 68 HB -0.04 0.01 -0.02 -0.04 2.12 2.03 1iwaA1 VAL 68 HG13 0.07 -0.00 -0.24 -0.04 0.97 0.77 1iwaA1 VAL 68 HG23 -0.07 0.04 0.08 -0.04 0.95 0.96 1iwaA1 VAL 69 H 0.03 0.25 0.16 -0.55 8.24 8.13 1iwaA1 VAL 69 HA -0.02 0.15 0.90 -0.75 4.13 4.41 1iwaA1 VAL 69 HB -0.24 -0.12 0.02 -0.04 2.12 1.74 1iwaA1 VAL 69 HG13 -0.11 0.05 -0.20 -0.04 0.97 0.67 1iwaA1 VAL 69 HG23 -0.07 0.02 0.06 -0.04 0.95 0.93 1iwaA1 TRP 70 H 0.19 0.21 0.12 -0.55 7.97 7.94 1iwaA1 TRP 70 HA -0.01 0.10 0.47 -0.75 4.62 4.42 1iwaA1 TRP 70 HB2 -0.04 0.02 0.13 -0.04 3.23 3.30 1iwaA1 TRP 70 HB3 0.01 0.13 0.16 -0.04 3.23 3.50 1iwaA1 TRP 70 HD1 -0.01 0.01 0.09 -0.04 7.22 7.26 1iwaA1 TRP 70 HE1 -0.01 0.02 0.01 -0.04 10.20 10.18 1iwaA1 TRP 70 HE3 -0.06 -0.04 -0.24 -0.04 7.59 7.21 1iwaA1 TRP 70 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 1iwaA1 TRP 70 HZ3 -0.04 0.03 -0.09 -0.04 7.13 6.99 1iwaA1 TRP 70 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.12 1iwaA1 THR 71 H -0.89 0.07 -0.36 -0.55 8.28 6.55 1iwaA1 THR 71 HA -0.98 0.09 0.31 -0.75 4.39 3.06 1iwaA1 THR 71 HB -0.47 0.06 0.05 -0.04 4.32 3.91 1iwaA1 THR 71 HG23 -1.24 -0.00 0.01 -0.04 1.22 -0.05 1iwaA1 ASP 72 H -0.21 0.32 -0.58 -0.55 8.40 7.38 1iwaA1 ASP 72 HA -0.09 0.08 0.40 -0.75 4.63 4.27 1iwaA1 ASP 72 HB2 -0.27 0.01 0.09 -0.04 2.71 2.50 1iwaA1 ASP 72 HB3 -0.05 -0.05 0.00 -0.04 2.70 2.57 1iwaA1 LEU 73 H -0.29 0.43 -0.10 -0.55 8.37 7.87 1iwaA1 LEU 73 HA -0.22 0.02 0.35 -0.75 4.35 3.76 1iwaA1 LEU 73 HB2 0.05 0.18 0.12 -0.04 1.64 1.94 1iwaA1 LEU 73 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.66 1iwaA1 LEU 73 HG -0.07 -0.02 0.07 -0.04 1.64 1.57 1iwaA1 LEU 73 HD13 -0.27 -0.02 0.05 -0.04 0.93 0.65 1iwaA1 LEU 73 HD23 -0.73 -0.01 0.15 -0.04 0.89 0.26 1iwaA1 LEU 74 H -0.09 0.36 -0.83 -0.55 8.37 7.27 1iwaA1 LEU 74 HA 0.01 0.12 0.76 -0.75 4.35 4.48 1iwaA1 LEU 74 HB2 -0.07 0.11 0.05 -0.04 1.64 1.69 1iwaA1 LEU 74 HB3 -0.00 -0.05 0.14 -0.04 1.64 1.70 1iwaA1 LEU 74 HG 0.02 -0.08 -0.16 -0.04 1.64 1.38 1iwaA1 LEU 74 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.83 1iwaA1 LEU 74 HD23 0.14 0.02 -0.09 -0.04 0.89 0.92 1iwaA1 THR 75 H -0.03 0.68 0.06 -0.55 8.28 8.44 1iwaA1 THR 75 HA 0.09 0.19 0.93 -0.75 4.39 4.84 1iwaA1 THR 75 HB 0.31 -0.05 0.04 -0.04 4.32 4.58 1iwaA1 THR 75 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.06 1iwaA1 ALA 76 H 0.09 0.21 0.06 -0.55 8.40 8.22 1iwaA1 ALA 76 HA -0.11 0.13 0.53 -0.75 4.34 4.14 1iwaA1 ALA 76 HB3 -0.38 0.03 0.16 -0.04 1.41 1.17 1iwaA1 ALA 77 H -0.02 0.83 -0.39 -0.55 8.40 8.28 1iwaA1 ALA 77 HA 0.11 0.02 0.27 -0.75 4.34 3.99 1iwaA1 ALA 77 HB3 0.04 0.04 0.03 -0.04 1.41 1.49 1iwaA1 ASP 78 H -0.06 0.10 -0.25 -0.55 8.40 7.65 1iwaA1 ASP 78 HA -0.06 0.12 0.36 -0.75 4.63 4.30 1iwaA1 ASP 78 HB2 -0.06 -0.04 -0.00 -0.04 2.71 2.57 1iwaA1 ASP 78 HB3 -0.04 0.05 0.02 -0.04 2.70 2.68 1iwaA1 LEU 79 H -0.22 0.30 -0.32 -0.55 8.37 7.58 1iwaA1 LEU 79 HA -0.09 0.15 0.67 -0.75 4.35 4.33 1iwaA1 LEU 79 HB2 -0.17 -0.08 0.03 -0.04 1.64 1.38 1iwaA1 LEU 79 HB3 -0.47 0.11 0.10 -0.04 1.64 1.34 1iwaA1 LEU 79 HG -0.11 -0.04 0.00 -0.04 1.64 1.45 1iwaA1 LEU 79 HD13 -0.13 -0.01 -0.18 -0.04 0.93 0.56 1iwaA1 LEU 79 HD23 -0.01 -0.00 0.07 -0.04 0.89 0.90 1iwaA1 TYR 80 H -0.19 0.19 -0.06 -0.55 8.29 7.68 1iwaA1 TYR 80 HA -0.02 0.04 0.54 -0.75 4.56 4.36 1iwaA1 TYR 80 HB2 -0.01 -0.03 -0.03 -0.04 3.06 2.96 1iwaA1 TYR 80 HB3 -0.02 0.03 -0.05 -0.04 2.98 2.90 1iwaA1 TYR 80 HD2 -0.03 -0.01 -0.24 -0.04 7.15 6.84 1iwaA1 TYR 80 HE2 -0.02 -0.09 -0.06 -0.04 6.85 6.65 1iwaA1 ARG 81 H 0.05 0.52 -0.11 -0.55 8.46 8.37 1iwaA1 ARG 81 HA 0.25 -0.11 0.45 -0.75 4.34 4.17 1iwaA1 ARG 81 HB2 -0.09 0.08 0.01 -0.04 1.90 1.86 1iwaA1 ARG 81 HB3 -0.12 0.05 -0.14 -0.04 1.80 1.54 1iwaA1 ARG 81 HG2 0.14 -0.12 -0.04 -0.04 1.67 1.61 1iwaA1 ARG 81 HG3 0.01 0.14 0.02 -0.04 1.67 1.80 1iwaA1 ARG 81 HD2 -0.41 0.03 -0.08 -0.04 3.22 2.72 1iwaA1 ARG 81 HD3 -0.75 -0.06 -0.11 -0.04 3.22 2.26 1iwaA1 ALA 82 H 0.15 -0.01 0.17 -0.55 8.40 8.16 1iwaA1 ALA 82 HA -0.17 0.17 0.65 -0.75 4.34 4.23 1iwaA1 ALA 82 HB3 -0.42 0.01 0.05 -0.04 1.41 1.01 1iwaA1 LYS 83 H -0.24 0.38 0.28 -0.55 8.42 8.29 1iwaA1 LYS 83 HA 0.00 0.29 0.99 -0.75 4.32 4.86 1iwaA1 LYS 83 HB2 -0.20 -0.09 -0.14 -0.04 1.87 1.40 1iwaA1 LYS 83 HB3 -0.19 0.06 -0.18 -0.04 1.79 1.44 1iwaA1 LYS 83 HG2 -0.64 -0.01 0.07 -0.04 1.46 0.85 1iwaA1 LYS 83 HG3 -1.51 -0.08 -0.07 -0.04 1.46 -0.24 1iwaA1 LYS 83 HD2 -0.26 0.02 -0.19 -0.04 1.69 1.22 1iwaA1 LYS 83 HD3 -0.22 0.09 -0.65 -0.04 1.68 0.86 1iwaA1 LYS 83 HE2 -0.46 -0.12 -0.04 -0.04 2.99 2.34 1iwaA1 LYS 83 HE3 -0.38 -0.15 -0.04 -0.04 2.99 2.39 1iwaA1 ALA 84 H 0.16 0.82 0.22 -0.55 8.40 9.05 1iwaA1 ALA 84 HA 0.16 0.18 0.73 -0.75 4.34 4.66 1iwaA1 ALA 84 HB3 0.34 -0.02 0.03 -0.04 1.41 1.72 1iwaA1 TYR 85 H 0.30 0.34 0.18 -0.55 8.29 8.56 1iwaA1 TYR 85 HA -0.26 0.08 0.46 -0.75 4.56 4.09 1iwaA1 TYR 85 HB2 0.02 0.08 0.10 -0.04 3.06 3.22 1iwaA1 TYR 85 HB3 0.12 -0.03 -0.02 -0.04 2.98 3.01 1iwaA1 TYR 85 HD2 0.08 0.11 -0.03 -0.04 7.15 7.27 1iwaA1 TYR 85 HE2 0.12 -0.02 -0.27 -0.04 6.85 6.64 1iwaA1 LYS 86 H -0.08 0.32 -0.02 -0.55 8.42 8.09 1iwaA1 LYS 86 HA 0.15 0.10 0.63 -0.75 4.32 4.45 1iwaA1 LYS 86 HB2 -0.10 0.16 -0.20 -0.04 1.87 1.68 1iwaA1 LYS 86 HB3 -0.21 -0.11 0.03 -0.04 1.79 1.46 1iwaA1 LYS 86 HG2 0.16 0.00 -0.27 -0.04 1.46 1.32 1iwaA1 LYS 86 HG3 0.07 0.04 0.07 -0.04 1.46 1.60 1iwaA1 LYS 86 HD2 -0.18 0.03 -0.03 -0.04 1.69 1.47 1iwaA1 LYS 86 HD3 -0.44 -0.05 -0.09 -0.04 1.68 1.06 1iwaA1 LYS 86 HE2 0.12 0.00 -0.11 -0.04 2.99 2.96 1iwaA1 LYS 86 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 1iwaA1 VAL 87 H 0.30 0.26 0.17 -0.55 8.24 8.42 1iwaA1 VAL 87 HA 0.25 0.37 1.06 -0.75 4.13 5.06 1iwaA1 VAL 87 HB 0.15 -0.06 0.03 -0.04 2.12 2.20 1iwaA1 VAL 87 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.70 1iwaA1 VAL 87 HG23 0.19 -0.02 -0.22 -0.04 0.95 0.86 1iwaA1 ASP 88 H 0.28 0.65 0.30 -0.55 8.40 9.09 1iwaA1 ASP 88 HA 0.23 0.07 0.78 -0.75 4.63 4.95 1iwaA1 ASP 88 HB2 0.31 0.00 0.06 -0.04 2.71 3.04 1iwaA1 ASP 88 HB3 0.21 0.02 0.10 -0.04 2.70 2.99 1iwaA1 GLN 89 H 0.16 0.08 0.14 -0.55 8.47 8.31 1iwaA1 GLN 89 HA -0.49 0.15 0.56 -0.75 4.36 3.83 1iwaA1 GLN 89 HB2 -0.03 -0.06 0.13 -0.04 2.15 2.15 1iwaA1 GLN 89 HB3 -0.08 -0.02 -0.04 -0.04 2.02 1.84 1iwaA1 GLN 89 HG2 -0.43 0.12 0.12 -0.04 2.40 2.16 1iwaA1 GLN 89 HG3 -0.91 0.06 0.08 -0.04 2.39 1.57 1iwaA1 GLN 89 HE21 -0.07 -0.04 -0.11 -0.04 6.97 6.71 1iwaA1 GLN 89 HE22 -0.12 0.09 -0.27 -0.04 7.69 7.34 1iwaA1 VAL 90 H -0.44 0.67 0.31 -0.55 8.24 8.22 1iwaA1 VAL 90 HA -0.24 0.14 0.66 -0.75 4.13 3.93 1iwaA1 VAL 90 HB -0.35 0.12 0.18 -0.04 2.12 2.03 1iwaA1 VAL 90 HG13 -0.24 -0.07 -0.14 -0.04 0.97 0.48 1iwaA1 VAL 90 HG23 -1.05 0.00 -0.30 -0.04 0.95 -0.43 1iwaA1 PRO 91 HA -0.10 0.04 0.35 -0.51 4.44 4.22 1iwaA1 PRO 91 HB2 -0.27 -0.07 0.13 -0.04 2.28 2.03 1iwaA1 PRO 91 HB3 -0.26 0.06 0.12 -0.04 2.02 1.89 1iwaA1 PRO 91 HG2 -1.34 0.03 0.01 -0.04 2.03 0.70 1iwaA1 PRO 91 HG3 -0.39 0.02 0.10 -0.04 2.03 1.72 1iwaA1 PRO 91 HD2 -0.08 0.04 0.16 -0.04 3.68 3.75 1iwaA1 PRO 91 HD3 0.10 0.24 0.26 -0.04 3.65 4.21 1iwaA1 ASN 92 H -0.14 0.04 -0.22 -0.55 8.53 7.66 1iwaA1 ASN 92 HA -0.08 0.24 1.01 -0.75 4.76 5.17 1iwaA1 ASN 92 HB2 -0.07 -0.02 0.05 -0.04 2.88 2.79 1iwaA1 ASN 92 HB3 -0.05 -0.01 0.21 -0.04 2.79 2.89 1iwaA1 ASN 92 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.90 1iwaA1 ASN 92 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.62 1iwaA1 ASN 93 H -0.15 0.80 -0.03 -0.55 8.53 8.60 1iwaA1 ASN 93 HA -0.09 0.22 0.90 -0.75 4.76 5.03 1iwaA1 ASN 93 HB2 -0.10 0.03 -0.21 -0.04 2.88 2.56 1iwaA1 ASN 93 HB3 -0.17 -0.03 0.18 -0.04 2.79 2.73 1iwaA1 ASN 93 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.93 1iwaA1 ASN 93 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.61 1iwaA1 PRO 94 HA -0.22 0.10 0.47 -0.51 4.44 4.28 1iwaA1 PRO 94 HB2 -0.04 0.03 0.09 -0.04 2.28 2.32 1iwaA1 PRO 94 HB3 -0.06 0.03 0.10 -0.04 2.02 2.04 1iwaA1 PRO 94 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.96 1iwaA1 PRO 94 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 1iwaA1 PRO 94 HD2 -0.07 0.13 0.19 -0.04 3.68 3.89 1iwaA1 PRO 94 HD3 -0.07 0.16 -0.02 -0.04 3.65 3.68 1iwaA1 GLU 95 H -0.12 -0.04 -0.63 -0.55 8.60 7.26 1iwaA1 GLU 95 HA 0.02 0.18 0.77 -0.75 4.29 4.51 1iwaA1 GLU 95 HB2 -0.04 -0.04 -0.00 -0.04 2.09 1.96 1iwaA1 GLU 95 HB3 -0.00 0.04 0.03 -0.04 1.99 2.02 1iwaA1 GLU 95 HG2 0.00 0.04 -0.04 -0.04 2.34 2.30 1iwaA1 GLU 95 HG3 -0.03 -0.06 -0.07 -0.04 2.34 2.14 1iwaA1 GLN 96 H -0.25 0.28 0.02 -0.55 8.47 7.97 1iwaA1 GLN 96 HA -0.02 0.51 1.13 -0.75 4.36 5.22 1iwaA1 GLN 96 HB2 -0.27 -0.09 0.03 -0.04 2.15 1.77 1iwaA1 GLN 96 HB3 -0.17 0.04 -0.07 -0.04 2.02 1.77 1iwaA1 GLN 96 HG2 -0.04 0.10 -0.23 -0.04 2.40 2.19 1iwaA1 GLN 96 HG3 -0.10 -0.17 -0.12 -0.04 2.39 1.96 1iwaA1 GLN 96 HE21 0.00 -0.05 -0.16 -0.04 6.97 6.72 1iwaA1 GLN 96 HE22 -0.00 0.02 -0.11 -0.04 7.69 7.56 1iwaA1 TYR 97 H 0.04 0.74 0.36 -0.55 8.29 8.87 1iwaA1 TYR 97 HA -0.13 0.10 0.88 -0.75 4.56 4.65 1iwaA1 TYR 97 HB2 -0.03 -0.05 -0.02 -0.04 3.06 2.91 1iwaA1 TYR 97 HB3 0.01 -0.01 -0.18 -0.04 2.98 2.76 1iwaA1 TYR 97 HD2 -0.02 0.02 -0.32 -0.04 7.15 6.79 1iwaA1 TYR 97 HE2 -0.02 0.03 -0.11 -0.04 6.85 6.71 1iwaA1 PHE 98 H 0.10 0.65 0.27 -0.55 8.34 8.81 1iwaA1 PHE 98 HA -0.04 0.31 0.96 -0.75 4.62 5.10 1iwaA1 PHE 98 HB2 0.12 0.03 0.17 -0.04 3.15 3.43 1iwaA1 PHE 98 HB3 -0.20 -0.03 0.00 -0.04 3.06 2.79 1iwaA1 PHE 98 HD2 0.09 0.10 -0.05 -0.04 7.28 7.37 1iwaA1 PHE 98 HE2 0.19 0.00 -0.05 -0.04 7.38 7.49 1iwaA1 PHE 98 HZ 0.27 -0.03 -0.05 -0.04 7.32 7.47 1iwaA1 ALA 99 H 0.09 0.65 0.42 -0.55 8.40 9.02 1iwaA1 ALA 99 HA 0.16 0.33 1.22 -0.75 4.34 5.31 1iwaA1 ALA 99 HB3 0.12 -0.02 0.01 -0.04 1.41 1.47 1iwaA1 TYR 100 H 0.21 0.75 0.38 -0.55 8.29 9.08 1iwaA1 TYR 100 HA 0.07 0.26 0.96 -0.75 4.56 5.10 1iwaA1 TYR 100 HB2 -0.79 -0.07 0.19 -0.04 3.06 2.34 1iwaA1 TYR 100 HB3 -0.49 0.01 0.02 -0.04 2.98 2.48 1iwaA1 TYR 100 HD2 0.11 0.06 -0.08 -0.04 7.15 7.20 1iwaA1 TYR 100 HE2 -0.15 0.04 -0.11 -0.04 6.85 6.59 1iwaA1 ILE 101 H 0.31 0.67 0.47 -0.55 8.25 9.16 1iwaA1 ILE 101 HA 0.24 0.22 1.12 -0.75 4.18 5.00 1iwaA1 ILE 101 HB 0.39 -0.02 0.03 -0.04 1.89 2.25 1iwaA1 ILE 101 HG12 0.12 -0.01 -0.23 -0.04 1.49 1.32 1iwaA1 ILE 101 HG13 0.24 0.00 -0.49 -0.04 1.21 0.93 1iwaA1 ILE 101 HG23 -0.27 0.01 -0.25 -0.04 0.93 0.38 1iwaA1 ILE 101 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.75 1iwaA1 ALA 102 H 0.12 0.52 0.34 -0.55 8.40 8.82 1iwaA1 ALA 102 HA 0.26 0.30 1.14 -0.75 4.34 5.28 1iwaA1 ALA 102 HB3 0.04 -0.02 0.04 -0.04 1.41 1.44 1iwaA1 TYR 103 H 0.34 0.65 0.39 -0.55 8.29 9.12 1iwaA1 TYR 103 HA 0.07 0.19 0.98 -0.75 4.56 5.04 1iwaA1 TYR 103 HB2 0.35 -0.06 0.10 -0.04 3.06 3.41 1iwaA1 TYR 103 HB3 0.20 0.08 0.05 -0.04 2.98 3.27 1iwaA1 TYR 103 HD2 0.11 0.11 -0.08 -0.04 7.15 7.24 1iwaA1 TYR 103 HE2 0.14 0.09 -0.18 -0.04 6.85 6.86 1iwaA1 GLU 104 H 0.13 0.28 0.12 -0.55 8.60 8.59 1iwaA1 GLU 104 HA 0.13 -0.02 0.50 -0.75 4.29 4.15 1iwaA1 GLU 104 HB2 0.08 0.25 0.14 -0.04 2.09 2.51 1iwaA1 GLU 104 HB3 0.11 0.07 0.13 -0.04 1.99 2.26 1iwaA1 GLU 104 HG2 0.13 0.10 -0.09 -0.04 2.34 2.43 1iwaA1 GLU 104 HG3 0.12 -0.23 -0.24 -0.04 2.34 1.96 1iwaA1 LEU 105 H 0.12 0.11 0.13 -0.55 8.37 8.19 1iwaA1 LEU 105 HA 0.24 0.12 0.41 -0.75 4.35 4.37 1iwaA1 LEU 105 HB2 0.10 -0.00 0.15 -0.04 1.64 1.84 1iwaA1 LEU 105 HB3 0.11 -0.04 0.04 -0.04 1.64 1.72 1iwaA1 LEU 105 HG 0.10 0.18 0.09 -0.04 1.64 1.97 1iwaA1 LEU 105 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 1iwaA1 LEU 105 HD23 0.21 -0.00 -0.03 -0.04 0.89 1.03 1iwaA1 ASP 106 H 0.11 0.04 -0.12 -0.55 8.40 7.88 1iwaA1 ASP 106 HA 0.08 0.11 0.31 -0.75 4.63 4.37 1iwaA1 ASP 106 HB2 0.16 -0.02 -0.03 -0.04 2.71 2.78 1iwaA1 ASP 106 HB3 0.10 0.04 0.04 -0.04 2.70 2.84 1iwaA1 LEU 107 H -0.11 0.35 -0.83 -0.55 8.37 7.23 1iwaA1 LEU 107 HA -0.26 0.06 0.50 -0.75 4.35 3.89 1iwaA1 LEU 107 HB2 -1.13 0.08 0.02 -0.04 1.64 0.57 1iwaA1 LEU 107 HB3 -0.52 0.00 0.10 -0.04 1.64 1.18 1iwaA1 LEU 107 HG -0.05 -0.03 0.04 -0.04 1.64 1.56 1iwaA1 LEU 107 HD13 -0.00 0.05 0.08 -0.04 0.93 1.02 1iwaA1 LEU 107 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1iwaA1 PHE 108 H -0.03 0.55 -0.09 -0.55 8.34 8.23 1iwaA1 PHE 108 HA -0.01 0.15 0.89 -0.75 4.62 4.90 1iwaA1 PHE 108 HB2 -0.08 0.04 -0.00 -0.04 3.15 3.06 1iwaA1 PHE 108 HB3 0.04 -0.05 -0.06 -0.04 3.06 2.95 1iwaA1 PHE 108 HD2 -0.15 0.05 0.01 -0.04 7.28 7.15 1iwaA1 PHE 108 HE2 -0.14 0.01 -0.10 -0.04 7.38 7.10 1iwaA1 PHE 108 HZ -0.31 -0.01 -0.04 -0.04 7.32 6.92 1iwaA1 GLU 109 H 0.17 0.08 0.09 -0.55 8.60 8.40 1iwaA1 GLU 109 HA 0.07 0.12 0.66 -0.75 4.29 4.39 1iwaA1 GLU 109 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1iwaA1 GLU 109 HB3 0.06 -0.12 0.14 -0.04 1.99 2.02 1iwaA1 GLU 109 HG2 -0.01 0.02 -0.27 -0.04 2.34 2.04 1iwaA1 GLU 109 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.29 1iwaA1 GLU 110 H 0.05 0.13 0.14 -0.55 8.60 8.38 1iwaA1 GLU 110 HA -0.01 0.01 0.34 -0.75 4.29 3.89 1iwaA1 GLU 110 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.07 1iwaA1 GLU 110 HB3 -0.11 0.10 0.05 -0.04 1.99 1.99 1iwaA1 GLU 110 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 1iwaA1 GLU 110 HG3 0.09 0.03 0.06 -0.04 2.34 2.47 1iwaA1 GLY 111 H -0.82 0.13 0.08 -0.55 8.43 7.26 1iwaA1 GLY 111 HA2 -2.71 0.00 0.17 -0.51 4.01 0.97 1iwaA1 GLY 111 HA3 -0.73 0.21 0.37 -0.51 4.01 3.35 1iwaA1 SER 112 H -0.12 0.33 -0.24 -0.55 8.46 7.89 1iwaA1 SER 112 HA -0.03 0.19 1.06 -0.75 4.49 4.95 1iwaA1 SER 112 HB2 -0.04 0.19 -0.13 -0.04 3.95 3.94 1iwaA1 SER 112 HB3 0.04 0.13 0.08 -0.04 3.93 4.13 1iwaA1 ILE 113 H 0.05 0.27 0.08 -0.55 8.25 8.11 1iwaA1 ILE 113 HA -0.19 0.15 0.42 -0.75 4.18 3.81 1iwaA1 ILE 113 HB -0.13 -0.06 0.04 -0.04 1.89 1.70 1iwaA1 ILE 113 HG12 0.15 0.06 -0.03 -0.04 1.49 1.62 1iwaA1 ILE 113 HG13 -0.09 0.05 -0.01 -0.04 1.21 1.12 1iwaA1 ILE 113 HG23 -0.90 -0.00 -0.08 -0.04 0.93 -0.09 1iwaA1 ILE 113 HD13 -0.25 0.01 -0.07 -0.04 0.88 0.54 1iwaA1 ALA 114 H -0.01 0.10 -0.13 -0.55 8.40 7.81 1iwaA1 ALA 114 HA 0.02 0.08 0.40 -0.75 4.34 4.09 1iwaA1 ALA 114 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1iwaA1 ASN 115 H 0.01 0.08 -0.23 -0.55 8.53 7.84 1iwaA1 ASN 115 HA 0.01 0.09 0.35 -0.75 4.76 4.46 1iwaA1 ASN 115 HB2 0.03 -0.02 0.10 -0.04 2.88 2.95 1iwaA1 ASN 115 HB3 0.10 0.14 0.12 -0.04 2.79 3.10 1iwaA1 ASN 115 HD21 -0.01 0.12 0.04 -0.04 7.03 7.14 1iwaA1 ASN 115 HD22 0.01 -0.05 0.04 -0.04 7.74 7.69 1iwaA1 LEU 116 H 0.01 0.39 -0.22 -0.55 8.37 8.00 1iwaA1 LEU 116 HA 0.17 0.09 0.41 -0.75 4.35 4.26 1iwaA1 LEU 116 HB2 0.04 0.07 0.08 -0.04 1.64 1.80 1iwaA1 LEU 116 HB3 -0.30 0.01 0.12 -0.04 1.64 1.44 1iwaA1 LEU 116 HG -0.25 -0.04 -0.24 -0.04 1.64 1.08 1iwaA1 LEU 116 HD13 -0.63 0.00 0.00 -0.04 0.93 0.27 1iwaA1 LEU 116 HD23 -0.14 -0.00 -0.08 -0.04 0.89 0.63 1iwaA1 THR 117 H -0.30 0.49 -0.16 -0.55 8.28 7.76 1iwaA1 THR 117 HA -0.20 -0.01 0.41 -0.75 4.39 3.84 1iwaA1 THR 117 HB -0.17 -0.03 -0.05 -0.04 4.32 4.03 1iwaA1 THR 117 HG23 -1.39 -0.00 -0.00 -0.04 1.22 -0.21 1iwaA1 ALA 118 H -0.05 0.59 -0.14 -0.55 8.40 8.25 1iwaA1 ALA 118 HA 0.00 -0.02 0.31 -0.75 4.34 3.87 1iwaA1 ALA 118 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1iwaA1 SER 119 H 0.03 0.27 -0.56 -0.55 8.46 7.66 1iwaA1 SER 119 HA 0.03 0.10 0.64 -0.75 4.49 4.51 1iwaA1 SER 119 HB2 0.12 -0.00 0.22 -0.04 3.95 4.26 1iwaA1 SER 119 HB3 0.03 0.20 0.09 -0.04 3.93 4.21 1iwaA1 ILE 120 H 0.05 0.46 0.17 -0.55 8.25 8.38 1iwaA1 ILE 120 HA 0.13 0.06 0.34 -0.75 4.18 3.95 1iwaA1 ILE 120 HB 0.15 -0.07 0.08 -0.04 1.89 2.00 1iwaA1 ILE 120 HG12 -0.03 0.38 0.17 -0.04 1.49 1.97 1iwaA1 ILE 120 HG13 -0.03 -0.10 -0.04 -0.04 1.21 1.00 1iwaA1 ILE 120 HG23 0.26 -0.02 -0.13 -0.04 0.93 1.00 1iwaA1 ILE 120 HD13 -0.39 -0.00 -0.03 -0.04 0.88 0.41 1iwaA1 ILE 121 H 0.13 0.55 -0.12 -0.55 8.25 8.25 1iwaA1 ILE 121 HA 0.55 0.15 0.89 -0.75 4.18 5.02 1iwaA1 ILE 121 HB -0.14 -0.04 0.08 -0.04 1.89 1.75 1iwaA1 ILE 121 HG12 0.05 0.05 0.01 -0.04 1.49 1.55 1iwaA1 ILE 121 HG13 0.02 0.08 -0.30 -0.04 1.21 0.97 1iwaA1 ILE 121 HG23 0.31 -0.03 -0.15 -0.04 0.93 1.02 1iwaA1 ILE 121 HD13 0.04 -0.04 -0.08 -0.04 0.88 0.76 1iwaA1 GLY 122 H 0.11 0.40 -0.51 -0.55 8.43 7.88 1iwaA1 GLY 122 HA2 0.06 -0.06 0.35 -0.51 4.01 3.85 1iwaA1 GLY 122 HA3 0.06 0.26 0.43 -0.51 4.01 4.25 1iwaA1 ASN 123 H 0.07 0.11 0.02 -0.55 8.53 8.18 1iwaA1 ASN 123 HA 0.12 0.26 1.00 -0.75 4.76 5.38 1iwaA1 ASN 123 HB2 0.03 0.07 -0.00 -0.04 2.88 2.95 1iwaA1 ASN 123 HB3 0.11 -0.07 -0.03 -0.04 2.79 2.76 1iwaA1 ASN 123 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.98 1iwaA1 ASN 123 HD22 0.04 0.08 -0.01 -0.04 7.74 7.81 1iwaA1 VAL 124 H 0.01 0.16 -0.03 -0.55 8.24 7.84 1iwaA1 VAL 124 HA -0.19 -0.02 0.22 -0.75 4.13 3.39 1iwaA1 VAL 124 HB -0.44 -0.04 0.03 -0.04 2.12 1.62 1iwaA1 VAL 124 HG13 -0.23 0.02 0.01 -0.04 0.97 0.73 1iwaA1 VAL 124 HG23 -0.27 0.02 -0.13 -0.04 0.95 0.53 1iwaA1 PHE 125 H 0.39 0.13 -0.68 -0.55 8.34 7.63 1iwaA1 PHE 125 HA 0.14 0.12 0.53 -0.75 4.62 4.65 1iwaA1 PHE 125 HB2 0.11 0.07 -0.05 -0.04 3.15 3.23 1iwaA1 PHE 125 HB3 0.22 -0.01 0.07 -0.04 3.06 3.30 1iwaA1 PHE 125 HD2 -0.10 0.02 -0.05 -0.04 7.28 7.11 1iwaA1 PHE 125 HE2 0.09 0.13 -0.04 -0.04 7.38 7.52 1iwaA1 PHE 125 HZ 0.24 -0.10 -0.04 -0.04 7.32 7.37 1iwaA1 GLY 126 H 0.20 0.76 -0.09 -0.55 8.43 8.75 1iwaA1 GLY 126 HA2 0.14 0.21 0.82 -0.51 4.01 4.67 1iwaA1 GLY 126 HA3 0.14 -0.05 0.29 -0.51 4.01 3.87 1iwaA1 PHE 127 H 0.23 0.25 -0.30 -0.55 8.34 7.98 1iwaA1 PHE 127 HA -0.00 -0.02 0.40 -0.75 4.62 4.25 1iwaA1 PHE 127 HB2 -0.06 0.15 0.04 -0.04 3.15 3.24 1iwaA1 PHE 127 HB3 -0.05 -0.08 -0.05 -0.04 3.06 2.84 1iwaA1 PHE 127 HD2 -0.02 0.00 -0.11 -0.04 7.28 7.11 1iwaA1 PHE 127 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.38 1iwaA1 PHE 127 HZ 0.29 -0.01 -0.05 -0.04 7.32 7.51 1iwaA1 LYS 128 H -0.36 0.08 0.16 -0.55 8.42 7.75 1iwaA1 LYS 128 HA -0.06 0.20 0.33 -0.75 4.32 4.04 1iwaA1 LYS 128 HB2 -0.25 -0.10 0.13 -0.04 1.87 1.61 1iwaA1 LYS 128 HB3 -0.11 0.02 -0.04 -0.04 1.79 1.61 1iwaA1 LYS 128 HG2 -0.08 0.06 0.03 -0.04 1.46 1.43 1iwaA1 LYS 128 HG3 -0.14 0.04 0.08 -0.04 1.46 1.41 1iwaA1 LYS 128 HD2 -0.16 -0.04 0.03 -0.04 1.69 1.48 1iwaA1 LYS 128 HD3 -0.10 -0.00 0.00 -0.04 1.68 1.53 1iwaA1 LYS 128 HE2 -0.07 0.02 0.01 -0.04 2.99 2.91 1iwaA1 LYS 128 HE3 -0.09 0.02 0.02 -0.04 2.99 2.89 1iwaA1 ALA 129 H -0.22 0.03 -0.13 -0.55 8.40 7.53 1iwaA1 ALA 129 HA -0.01 0.09 0.37 -0.75 4.34 4.03 1iwaA1 ALA 129 HB3 0.10 -0.01 0.02 -0.04 1.41 1.48 1iwaA1 VAL 130 H 0.10 0.30 -0.79 -0.55 8.24 7.30 1iwaA1 VAL 130 HA 0.03 -0.01 0.93 -0.75 4.13 4.33 1iwaA1 VAL 130 HB 0.07 0.13 0.04 -0.04 2.12 2.32 1iwaA1 VAL 130 HG13 -0.02 -0.04 -0.22 -0.04 0.97 0.66 1iwaA1 VAL 130 HG23 0.02 -0.06 -0.17 -0.04 0.95 0.71 1iwaA1 LYS 131 H 0.02 0.07 0.09 -0.55 8.42 8.05 1iwaA1 LYS 131 HA 0.00 0.02 0.34 -0.75 4.32 3.93 1iwaA1 LYS 131 HB2 0.01 -0.10 0.03 -0.04 1.87 1.77 1iwaA1 LYS 131 HB3 0.02 0.23 0.02 -0.04 1.79 2.02 1iwaA1 LYS 131 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.30 1iwaA1 LYS 131 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 1iwaA1 LYS 131 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1iwaA1 LYS 131 HD3 0.01 0.06 -0.07 -0.04 1.68 1.64 1iwaA1 LYS 131 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1iwaA1 LYS 131 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1iwaA1 ALA 132 H 0.05 0.33 -0.07 -0.55 8.40 8.17 1iwaA1 ALA 132 HA 0.09 0.13 0.64 -0.75 4.34 4.44 1iwaA1 ALA 132 HB3 0.09 0.02 -0.07 -0.04 1.41 1.41 1iwaA1 LEU 133 H 0.86 0.18 0.28 -0.55 8.37 9.14 1iwaA1 LEU 133 HA 0.07 0.25 0.81 -0.75 4.35 4.73 1iwaA1 LEU 133 HB2 -0.10 0.08 -0.25 -0.04 1.64 1.32 1iwaA1 LEU 133 HB3 -0.20 -0.01 -0.00 -0.04 1.64 1.38 1iwaA1 LEU 133 HG -0.41 -0.04 -0.23 -0.04 1.64 0.91 1iwaA1 LEU 133 HD13 -0.19 0.00 -0.07 -0.04 0.93 0.63 1iwaA1 LEU 133 HD23 -1.04 0.01 -0.25 -0.04 0.89 -0.43 1iwaA1 ARG 134 H 0.16 0.19 0.14 -0.55 8.46 8.39 1iwaA1 ARG 134 HA 0.31 0.37 0.80 -0.75 4.34 5.08 1iwaA1 ARG 134 HB2 0.14 0.06 -0.70 -0.04 1.90 1.36 1iwaA1 ARG 134 HB3 0.13 -0.08 -0.11 -0.04 1.80 1.70 1iwaA1 ARG 134 HG2 0.11 0.02 -0.55 -0.04 1.67 1.21 1iwaA1 ARG 134 HG3 0.11 -0.05 -0.78 -0.04 1.67 0.92 1iwaA1 ARG 134 HD2 0.12 0.23 -0.38 -0.04 3.22 3.15 1iwaA1 ARG 134 HD3 0.13 -0.11 -0.26 -0.04 3.22 2.94 1iwaA1 LEU 135 H 0.30 0.52 0.29 -0.55 8.37 8.94 1iwaA1 LEU 135 HA -0.46 0.11 0.69 -0.75 4.35 3.94 1iwaA1 LEU 135 HB2 0.22 0.06 0.09 -0.04 1.64 1.96 1iwaA1 LEU 135 HB3 -0.01 -0.07 0.24 -0.04 1.64 1.76 1iwaA1 LEU 135 HG -0.25 -0.06 -0.21 -0.04 1.64 1.08 1iwaA1 LEU 135 HD13 -0.76 0.04 -0.02 -0.04 0.93 0.15 1iwaA1 LEU 135 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1iwaA1 GLU 136 H -0.24 0.65 0.44 -0.55 8.60 8.90 1iwaA1 GLU 136 HA -0.01 0.05 0.77 -0.75 4.29 4.35 1iwaA1 GLU 136 HB2 -0.38 0.07 0.08 -0.04 2.09 1.82 1iwaA1 GLU 136 HB3 -0.16 -0.00 -0.02 -0.04 1.99 1.76 1iwaA1 GLU 136 HG2 0.06 0.07 -0.18 -0.04 2.34 2.24 1iwaA1 GLU 136 HG3 0.11 -0.03 -0.10 -0.04 2.34 2.28 1iwaA1 ASP 137 H -0.20 0.32 0.30 -0.55 8.40 8.28 1iwaA1 ASP 137 HA -0.06 0.09 0.45 -0.75 4.63 4.36 1iwaA1 ASP 137 HB2 0.13 0.28 -0.15 -0.04 2.71 2.93 1iwaA1 ASP 137 HB3 0.08 -0.09 -0.06 -0.04 2.70 2.59 1iwaA1 MET 138 H 0.01 0.28 0.16 -0.55 8.47 8.37 1iwaA1 MET 138 HA -0.12 0.22 0.91 -0.75 4.52 4.77 1iwaA1 MET 138 HB2 -0.14 -0.06 -0.02 -0.04 2.15 1.89 1iwaA1 MET 138 HB3 -0.15 0.07 -0.05 -0.04 2.03 1.85 1iwaA1 MET 138 HG2 -0.11 0.07 0.13 -0.04 2.63 2.69 1iwaA1 MET 138 HG3 -0.14 -0.11 -0.27 -0.04 2.56 2.00 1iwaA1 MET 138 HE3 0.45 -0.02 -0.12 -0.04 2.10 2.37 1iwaA1 ARG 139 H -0.55 0.69 0.22 -0.55 8.46 8.27 1iwaA1 ARG 139 HA -0.31 0.17 0.82 -0.75 4.34 4.26 1iwaA1 ARG 139 HB2 -1.55 -0.06 -0.10 -0.04 1.90 0.15 1iwaA1 ARG 139 HB3 -0.57 -0.09 0.20 -0.04 1.80 1.30 1iwaA1 ARG 139 HG2 -0.13 0.11 -0.04 -0.04 1.67 1.57 1iwaA1 ARG 139 HG3 -0.14 -0.04 -0.03 -0.04 1.67 1.41 1iwaA1 ARG 139 HD2 -0.20 0.08 -0.66 -0.04 3.22 2.40 1iwaA1 ARG 139 HD3 -0.11 -0.01 -0.11 -0.04 3.22 2.95 1iwaA1 LEU 140 H -0.28 0.23 0.02 -0.55 8.37 7.80 1iwaA1 LEU 140 HA -0.16 0.14 0.80 -0.75 4.35 4.37 1iwaA1 LEU 140 HB2 -0.28 0.06 0.09 -0.04 1.64 1.47 1iwaA1 LEU 140 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.57 1iwaA1 LEU 140 HG -0.18 -0.13 -0.28 -0.04 1.64 1.01 1iwaA1 LEU 140 HD13 -0.15 0.01 -0.10 -0.04 0.93 0.65 1iwaA1 LEU 140 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.70 1iwaA1 PRO 141 HA -0.05 0.06 0.50 -0.51 4.44 4.44 1iwaA1 PRO 141 HB2 0.03 -0.22 0.11 -0.04 2.28 2.16 1iwaA1 PRO 141 HB3 -0.02 0.32 -0.00 -0.04 2.02 2.28 1iwaA1 PRO 141 HG2 0.10 -0.24 0.06 -0.04 2.03 1.91 1iwaA1 PRO 141 HG3 -0.04 0.26 -0.16 -0.04 2.03 2.05 1iwaA1 PRO 141 HD2 -0.14 -0.02 0.26 -0.04 3.68 3.74 1iwaA1 PRO 141 HD3 -0.12 0.41 0.31 -0.04 3.65 4.21 1iwaA1 LEU 142 H -0.01 0.19 0.23 -0.55 8.37 8.23 1iwaA1 LEU 142 HA 0.01 0.16 0.38 -0.75 4.35 4.15 1iwaA1 LEU 142 HB2 0.00 0.01 0.21 -0.04 1.64 1.82 1iwaA1 LEU 142 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 1iwaA1 LEU 142 HG 0.04 0.06 -0.00 -0.04 1.64 1.70 1iwaA1 LEU 142 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 1iwaA1 LEU 142 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1iwaA1 ALA 143 H 0.05 0.10 -0.11 -0.55 8.40 7.89 1iwaA1 ALA 143 HA 0.06 0.10 0.35 -0.75 4.34 4.11 1iwaA1 ALA 143 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1iwaA1 TYR 144 H 0.18 0.17 -0.51 -0.55 8.29 7.58 1iwaA1 TYR 144 HA 0.09 0.06 0.52 -0.75 4.56 4.48 1iwaA1 TYR 144 HB2 0.01 -0.02 0.05 -0.04 3.06 3.06 1iwaA1 TYR 144 HB3 -0.02 0.15 0.04 -0.04 2.98 3.11 1iwaA1 TYR 144 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.04 1iwaA1 TYR 144 HE2 -0.03 0.00 -0.20 -0.04 6.85 6.58 1iwaA1 LEU 145 H 0.11 0.55 -0.05 -0.55 8.37 8.43 1iwaA1 LEU 145 HA 0.05 -0.03 0.32 -0.75 4.35 3.93 1iwaA1 LEU 145 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 1iwaA1 LEU 145 HB3 0.10 0.08 -0.14 -0.04 1.64 1.64 1iwaA1 LEU 145 HG 0.12 0.05 -0.04 -0.04 1.64 1.72 1iwaA1 LEU 145 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.60 1iwaA1 LEU 145 HD23 -0.26 -0.02 -0.16 -0.04 0.89 0.41 1iwaA1 LYS 146 H 0.08 0.39 -0.29 -0.55 8.42 8.05 1iwaA1 LYS 146 HA 0.07 0.16 0.43 -0.75 4.32 4.23 1iwaA1 LYS 146 HB2 0.05 0.03 0.03 -0.04 1.87 1.93 1iwaA1 LYS 146 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 1iwaA1 LYS 146 HG2 0.06 0.07 0.02 -0.04 1.46 1.57 1iwaA1 LYS 146 HG3 0.04 -0.12 -0.01 -0.04 1.46 1.32 1iwaA1 LYS 146 HD2 0.06 0.16 0.05 -0.04 1.69 1.92 1iwaA1 LYS 146 HD3 0.05 -0.06 0.02 -0.04 1.68 1.64 1iwaA1 LYS 146 HE2 0.03 -0.10 0.01 -0.04 2.99 2.89 1iwaA1 LYS 146 HE3 0.03 0.03 0.07 -0.04 2.99 3.08 1iwaA1 THR 147 H 0.03 0.46 -0.52 -0.55 8.28 7.70 1iwaA1 THR 147 HA -0.08 0.12 0.64 -0.75 4.39 4.32 1iwaA1 THR 147 HB -0.22 -0.11 0.13 -0.04 4.32 4.07 1iwaA1 THR 147 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 1iwaA1 PHE 148 H 0.16 0.51 -0.30 -0.55 8.34 8.15 1iwaA1 PHE 148 HA -0.08 0.08 0.90 -0.75 4.62 4.76 1iwaA1 PHE 148 HB2 -0.04 0.18 0.10 -0.04 3.15 3.35 1iwaA1 PHE 148 HB3 -0.03 0.13 0.08 -0.04 3.06 3.20 1iwaA1 PHE 148 HD2 -0.22 0.16 -0.14 -0.04 7.28 7.04 1iwaA1 PHE 148 HE2 -0.99 -0.07 -0.27 -0.04 7.38 6.00 1iwaA1 PHE 148 HZ -0.23 -0.01 -0.24 -0.04 7.32 6.79 1iwaA1 GLN 149 H 0.11 0.10 0.16 -0.55 8.47 8.29 1iwaA1 GLN 149 HA 0.03 0.11 0.64 -0.75 4.36 4.39 1iwaA1 GLN 149 HB2 0.01 -0.11 0.09 -0.04 2.15 2.09 1iwaA1 GLN 149 HB3 0.04 0.07 0.13 -0.04 2.02 2.22 1iwaA1 GLN 149 HG2 0.02 0.27 -0.29 -0.04 2.40 2.36 1iwaA1 GLN 149 HG3 0.01 -0.09 0.03 -0.04 2.39 2.29 1iwaA1 GLN 149 HE21 0.03 0.06 -0.12 -0.04 6.97 6.89 1iwaA1 GLN 149 HE22 0.01 0.26 -0.13 -0.04 7.69 7.79 1iwaA1 GLY 150 H 0.10 0.30 -0.01 -0.55 8.43 8.27 1iwaA1 GLY 150 HA2 -0.01 0.34 0.36 -0.51 4.01 4.19 1iwaA1 GLY 150 HA3 -0.00 0.00 0.55 -0.51 4.01 4.05 1iwaA1 PRO 151 HA -0.03 -0.01 -0.03 -0.51 4.44 3.86 1iwaA1 PRO 151 HB2 -0.06 -0.10 -0.15 -0.04 2.28 1.94 1iwaA1 PRO 151 HB3 -0.05 -0.11 -0.10 -0.04 2.02 1.72 1iwaA1 PRO 151 HG2 -0.15 -0.02 -0.63 -0.04 2.03 1.19 1iwaA1 PRO 151 HG3 -0.11 0.14 -0.07 -0.04 2.03 1.94 1iwaA1 PRO 151 HD2 -0.12 0.01 0.04 -0.04 3.68 3.57 1iwaA1 PRO 151 HD3 -0.16 0.33 0.15 -0.04 3.65 3.93 1iwaA1 ALA 152 H -0.01 0.52 0.19 -0.55 8.40 8.55 1iwaA1 ALA 152 HA -0.00 0.12 0.39 -0.75 4.34 4.09 1iwaA1 ALA 152 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1iwaA1 THR 153 H -0.01 -0.15 -0.19 -0.55 8.28 7.38 1iwaA1 THR 153 HA -0.01 0.24 0.81 -0.75 4.39 4.69 1iwaA1 THR 153 HB -0.00 -0.22 0.09 -0.04 4.32 4.15 1iwaA1 THR 153 HG23 0.02 0.02 -0.20 -0.04 1.22 1.01 1iwaA1 GLY 154 H -0.00 -0.06 0.00 -0.55 8.43 7.82 1iwaA1 GLY 154 HA2 -0.02 0.33 0.45 -0.51 4.01 4.26 1iwaA1 GLY 154 HA3 -0.02 0.14 0.65 -0.51 4.01 4.27 1iwaA1 VAL 155 H -0.02 0.54 0.24 -0.55 8.24 8.46 1iwaA1 VAL 155 HA 0.03 0.03 0.33 -0.75 4.13 3.77 1iwaA1 VAL 155 HB -0.01 -0.03 0.12 -0.04 2.12 2.17 1iwaA1 VAL 155 HG13 0.02 0.00 -0.17 -0.04 0.97 0.77 1iwaA1 VAL 155 HG23 -0.02 0.07 -0.23 -0.04 0.95 0.73 1iwaA1 ILE 156 H 0.01 0.11 -0.08 -0.55 8.25 7.75 1iwaA1 ILE 156 HA 0.07 0.07 0.38 -0.75 4.18 3.94 1iwaA1 ILE 156 HB 0.03 0.02 0.11 -0.04 1.89 2.01 1iwaA1 ILE 156 HG12 0.02 -0.05 0.09 -0.04 1.49 1.51 1iwaA1 ILE 156 HG13 0.02 0.06 0.04 -0.04 1.21 1.29 1iwaA1 ILE 156 HG23 0.06 0.01 -0.11 -0.04 0.93 0.86 1iwaA1 ILE 156 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 1iwaA1 LEU 157 H 0.03 0.20 -0.13 -0.55 8.37 7.91 1iwaA1 LEU 157 HA 0.04 0.02 0.41 -0.75 4.35 4.07 1iwaA1 LEU 157 HB2 0.02 -0.02 0.13 -0.04 1.64 1.73 1iwaA1 LEU 157 HB3 0.02 0.24 0.02 -0.04 1.64 1.87 1iwaA1 LEU 157 HG 0.02 -0.03 -0.15 -0.04 1.64 1.44 1iwaA1 LEU 157 HD13 0.02 -0.03 0.06 -0.04 0.93 0.95 1iwaA1 LEU 157 HD23 0.00 0.02 0.08 -0.04 0.89 0.95 1iwaA1 GLU 158 H 0.03 0.62 -0.34 -0.55 8.60 8.37 1iwaA1 GLU 158 HA 0.05 0.05 0.33 -0.75 4.29 3.95 1iwaA1 GLU 158 HB2 0.07 -0.04 -0.06 -0.04 2.09 2.02 1iwaA1 GLU 158 HB3 0.07 0.09 0.06 -0.04 1.99 2.16 1iwaA1 GLU 158 HG2 0.14 0.03 -0.32 -0.04 2.34 2.14 1iwaA1 GLU 158 HG3 0.15 -0.00 -0.06 -0.04 2.34 2.38 1iwaA1 ARG 159 H 0.01 0.59 -0.07 -0.55 8.46 8.43 1iwaA1 ARG 159 HA -0.18 0.03 0.47 -0.75 4.34 3.91 1iwaA1 ARG 159 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 1iwaA1 ARG 159 HB3 -0.44 0.17 0.12 -0.04 1.80 1.62 1iwaA1 ARG 159 HG2 -0.05 -0.06 0.06 -0.04 1.67 1.57 1iwaA1 ARG 159 HG3 0.00 0.42 0.16 -0.04 1.67 2.22 1iwaA1 ARG 159 HD2 0.03 -0.09 -0.03 -0.04 3.22 3.08 1iwaA1 ARG 159 HD3 0.08 -0.08 0.04 -0.04 3.22 3.22 1iwaA1 GLU 160 H 0.04 0.41 -0.31 -0.55 8.60 8.20 1iwaA1 GLU 160 HA 0.23 0.01 0.50 -0.75 4.29 4.27 1iwaA1 GLU 160 HB2 0.08 0.14 0.17 -0.04 2.09 2.44 1iwaA1 GLU 160 HB3 0.11 -0.03 0.02 -0.04 1.99 2.05 1iwaA1 GLU 160 HG2 0.33 -0.06 0.01 -0.04 2.34 2.57 1iwaA1 GLU 160 HG3 0.19 0.17 0.03 -0.04 2.34 2.69 1iwaA1 ARG 161 H 0.02 0.47 -0.12 -0.55 8.46 8.27 1iwaA1 ARG 161 HA 0.03 0.03 0.47 -0.75 4.34 4.12 1iwaA1 ARG 161 HB2 0.03 0.06 0.13 -0.04 1.90 2.07 1iwaA1 ARG 161 HB3 0.03 -0.02 0.07 -0.04 1.80 1.84 1iwaA1 ARG 161 HG2 0.03 -0.08 0.01 -0.04 1.67 1.59 1iwaA1 ARG 161 HG3 0.03 0.28 0.05 -0.04 1.67 1.99 1iwaA1 ARG 161 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1iwaA1 ARG 161 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1iwaA1 LEU 162 H -0.06 0.30 -0.25 -0.55 8.37 7.81 1iwaA1 LEU 162 HA -0.03 0.10 0.62 -0.75 4.35 4.29 1iwaA1 LEU 162 HB2 -0.14 -0.02 0.09 -0.04 1.64 1.53 1iwaA1 LEU 162 HB3 -0.13 -0.01 0.03 -0.04 1.64 1.49 1iwaA1 LEU 162 HG 0.06 0.12 -0.02 -0.04 1.64 1.76 1iwaA1 LEU 162 HD13 0.06 -0.04 -0.11 -0.04 0.93 0.79 1iwaA1 LEU 162 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 1iwaA1 ASP 163 H -0.16 0.29 -0.28 -0.55 8.40 7.70 1iwaA1 ASP 163 HA -0.04 -0.02 0.33 -0.75 4.63 4.15 1iwaA1 ASP 163 HB2 0.04 0.03 -0.13 -0.04 2.71 2.61 1iwaA1 ASP 163 HB3 -0.01 0.21 0.22 -0.04 2.70 3.08 1iwaA1 LYS 164 H -0.72 0.35 -0.01 -0.55 8.42 7.49 1iwaA1 LYS 164 HA -0.16 0.14 0.85 -0.75 4.32 4.39 1iwaA1 LYS 164 HB2 -0.22 -0.08 0.06 -0.04 1.87 1.58 1iwaA1 LYS 164 HB3 -0.13 -0.01 -0.01 -0.04 1.79 1.60 1iwaA1 LYS 164 HG2 -0.10 0.11 -0.12 -0.04 1.46 1.31 1iwaA1 LYS 164 HG3 -0.16 0.16 -0.53 -0.04 1.46 0.89 1iwaA1 LYS 164 HD2 -0.19 -0.10 -0.02 -0.04 1.69 1.34 1iwaA1 LYS 164 HD3 -0.12 -0.06 -0.00 -0.04 1.68 1.46 1iwaA1 LYS 164 HE2 -0.09 -0.02 0.03 -0.04 2.99 2.87 1iwaA1 LYS 164 HE3 -0.13 0.14 0.10 -0.04 2.99 3.06 1iwaA1 PHE 165 H 0.13 0.24 0.11 -0.55 8.34 8.27 1iwaA1 PHE 165 HA 0.01 0.20 0.98 -0.75 4.62 5.05 1iwaA1 PHE 165 HB2 0.00 0.02 -0.06 -0.04 3.15 3.07 1iwaA1 PHE 165 HB3 0.01 -0.06 0.06 -0.04 3.06 3.02 1iwaA1 PHE 165 HD2 0.01 0.01 -0.13 -0.04 7.28 7.12 1iwaA1 PHE 165 HE2 0.01 0.04 -0.17 -0.04 7.38 7.21 1iwaA1 PHE 165 HZ 0.01 0.05 -0.03 -0.04 7.32 7.30 1iwaA1 GLY 166 H 0.16 0.13 0.10 -0.55 8.43 8.27 1iwaA1 GLY 166 HA2 0.07 -0.03 0.31 -0.51 4.01 3.85 1iwaA1 GLY 166 HA3 0.07 0.08 0.39 -0.51 4.01 4.04 1iwaA1 ARG 167 H 0.03 0.17 -0.42 -0.55 8.46 7.69 1iwaA1 ARG 167 HA 0.01 0.12 0.77 -0.75 4.34 4.49 1iwaA1 ARG 167 HB2 0.01 -0.02 0.03 -0.04 1.90 1.88 1iwaA1 ARG 167 HB3 0.01 0.00 -0.27 -0.04 1.80 1.50 1iwaA1 ARG 167 HG2 0.01 -0.01 -0.17 -0.04 1.67 1.45 1iwaA1 ARG 167 HG3 -0.00 0.18 -0.31 -0.04 1.67 1.50 1iwaA1 ARG 167 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.09 1iwaA1 ARG 167 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 1iwaA1 PRO 168 HA 0.03 0.20 0.62 -0.51 4.44 4.77 1iwaA1 PRO 168 HB2 0.05 -0.12 -0.02 -0.04 2.28 2.15 1iwaA1 PRO 168 HB3 0.05 -0.02 0.03 -0.04 2.02 2.03 1iwaA1 PRO 168 HG2 0.03 -0.08 0.07 -0.04 2.03 2.00 1iwaA1 PRO 168 HG3 0.03 0.26 0.24 -0.04 2.03 2.51 1iwaA1 PRO 168 HD2 0.01 0.02 0.18 -0.04 3.68 3.86 1iwaA1 PRO 168 HD3 0.01 0.08 0.22 -0.04 3.65 3.91 1iwaA1 LEU 169 H 0.03 0.50 0.44 -0.55 8.37 8.80 1iwaA1 LEU 169 HA -0.00 0.20 0.74 -0.75 4.35 4.54 1iwaA1 LEU 169 HB2 0.10 -0.12 0.05 -0.04 1.64 1.62 1iwaA1 LEU 169 HB3 0.06 -0.01 0.01 -0.04 1.64 1.66 1iwaA1 LEU 169 HG 0.01 0.03 0.01 -0.04 1.64 1.66 1iwaA1 LEU 169 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.90 1iwaA1 LEU 169 HD23 -0.07 0.06 -0.09 -0.04 0.89 0.75 1iwaA1 LEU 170 H 0.01 0.20 0.22 -0.55 8.37 8.25 1iwaA1 LEU 170 HA 0.16 0.32 1.08 -0.75 4.35 5.15 1iwaA1 LEU 170 HB2 0.02 -0.01 0.24 -0.04 1.64 1.85 1iwaA1 LEU 170 HB3 0.09 0.01 0.02 -0.04 1.64 1.73 1iwaA1 LEU 170 HG 0.10 0.04 -0.29 -0.04 1.64 1.45 1iwaA1 LEU 170 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.86 1iwaA1 LEU 170 HD23 0.18 -0.01 -0.12 -0.04 0.89 0.90 1iwaA1 GLY 171 H 0.16 0.66 0.38 -0.55 8.43 9.09 1iwaA1 GLY 171 HA2 0.09 0.45 0.88 -0.51 4.01 4.92 1iwaA1 GLY 171 HA3 0.05 -0.09 0.12 -0.51 4.01 3.58 1iwaA1 CYS 172 H -0.07 0.21 -0.07 -0.55 8.50 8.03 1iwaA1 CYS 172 HA 0.05 -0.05 0.26 -0.75 4.58 4.08 1iwaA1 CYS 172 HB2 0.08 0.20 0.06 -0.04 2.97 3.27 1iwaA1 CYS 172 HB3 0.02 0.02 -0.04 -0.04 2.97 2.93 1iwaA1 THR 173 H 0.01 0.04 -0.11 -0.55 8.28 7.67 1iwaA1 THR 173 HA -0.02 0.23 0.72 -0.75 4.39 4.57 1iwaA1 THR 173 HB 0.04 -0.14 0.05 -0.04 4.32 4.22 1iwaA1 THR 173 HG23 0.07 0.07 -0.21 -0.04 1.22 1.11 1iwaA1 THR 174 H 0.02 0.44 0.18 -0.55 8.28 8.37 1iwaA1 THR 174 HA -0.06 0.01 0.30 -0.75 4.39 3.88 1iwaA1 THR 174 HB -0.04 -0.04 0.04 -0.04 4.32 4.24 1iwaA1 THR 174 HG23 -0.42 0.01 -0.14 -0.04 1.22 0.63 1iwaA1 LYS 175 H -0.02 0.23 0.15 -0.55 8.42 8.23 1iwaA1 LYS 175 HA 0.03 0.01 0.38 -0.75 4.32 3.99 1iwaA1 LYS 175 HB2 0.02 0.02 -0.04 -0.04 1.87 1.84 1iwaA1 LYS 175 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 1iwaA1 LYS 175 HG2 0.02 0.22 -0.30 -0.04 1.46 1.36 1iwaA1 LYS 175 HG3 0.02 -0.12 -0.13 -0.04 1.46 1.19 1iwaA1 LYS 175 HD2 0.02 -0.09 -0.04 -0.04 1.69 1.54 1iwaA1 LYS 175 HD3 0.04 0.35 -0.23 -0.04 1.68 1.79 1iwaA1 LYS 175 HE2 0.03 0.16 -0.13 -0.04 2.99 3.00 1iwaA1 LYS 175 HE3 0.01 -0.17 -0.01 -0.04 2.99 2.78 1iwaA1 PRO 176 HA 0.02 0.01 0.35 -0.51 4.44 4.31 1iwaA1 PRO 176 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 1iwaA1 PRO 176 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 1iwaA1 PRO 176 HG2 -0.00 -0.03 -0.13 -0.04 2.03 1.83 1iwaA1 PRO 176 HG3 -0.02 0.06 0.03 -0.04 2.03 2.07 1iwaA1 PRO 176 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 1iwaA1 PRO 176 HD3 0.01 0.11 0.19 -0.04 3.65 3.92 1iwaA1 LYS 177 H 0.02 0.11 0.14 -0.55 8.42 8.14 1iwaA1 LYS 177 HA 0.07 0.17 0.41 -0.75 4.32 4.23 1iwaA1 LYS 177 HB2 0.01 0.00 0.10 -0.04 1.87 1.95 1iwaA1 LYS 177 HB3 0.04 -0.06 -0.00 -0.04 1.79 1.73 1iwaA1 LYS 177 HG2 0.04 -0.00 0.06 -0.04 1.46 1.52 1iwaA1 LYS 177 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 1iwaA1 LYS 177 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 1iwaA1 LYS 177 HD3 0.01 0.05 0.03 -0.04 1.68 1.72 1iwaA1 LYS 177 HE2 0.01 0.04 -0.01 -0.04 2.99 3.00 1iwaA1 LYS 177 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1iwaA1 LEU 178 H -0.04 0.13 -0.16 -0.55 8.37 7.76 1iwaA1 LEU 178 HA 0.00 0.19 0.74 -0.75 4.35 4.53 1iwaA1 LEU 178 HB2 -0.16 0.01 -0.07 -0.04 1.64 1.37 1iwaA1 LEU 178 HB3 -0.34 -0.01 0.01 -0.04 1.64 1.25 1iwaA1 LEU 178 HG 0.03 -0.15 -0.43 -0.04 1.64 1.04 1iwaA1 LEU 178 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1iwaA1 LEU 178 HD23 0.22 0.06 -0.19 -0.04 0.89 0.95 1iwaA1 GLY 179 H -1.36 0.16 0.01 -0.55 8.43 6.69 1iwaA1 GLY 179 HA2 -0.81 -0.01 0.30 -0.51 4.01 2.98 1iwaA1 GLY 179 HA3 -0.30 0.22 0.80 -0.51 4.01 4.22 1iwaA1 LEU 180 H 0.04 0.11 -0.36 -0.55 8.37 7.62 1iwaA1 LEU 180 HA 0.09 0.06 0.44 -0.75 4.35 4.18 1iwaA1 LEU 180 HB2 0.36 -0.00 -0.10 -0.04 1.64 1.86 1iwaA1 LEU 180 HB3 0.28 0.03 -0.12 -0.04 1.64 1.78 1iwaA1 LEU 180 HG 0.06 -0.01 -0.18 -0.04 1.64 1.48 1iwaA1 LEU 180 HD13 0.05 0.07 -0.27 -0.04 0.93 0.73 1iwaA1 LEU 180 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 1iwaA1 SER 181 H 0.10 0.04 0.14 -0.55 8.46 8.20 1iwaA1 SER 181 HA 0.14 0.36 0.68 -0.75 4.49 4.92 1iwaA1 SER 181 HB2 0.04 -0.01 0.21 -0.04 3.95 4.15 1iwaA1 SER 181 HB3 0.06 0.15 0.16 -0.04 3.93 4.26 1iwaA1 GLY 182 H 0.06 0.19 0.16 -0.55 8.43 8.30 1iwaA1 GLY 182 HA2 0.11 0.14 0.33 -0.51 4.01 4.08 1iwaA1 GLY 182 HA3 0.17 0.05 0.20 -0.51 4.01 3.91 1iwaA1 LYS 183 H -0.33 0.11 -0.02 -0.55 8.42 7.63 1iwaA1 LYS 183 HA -1.42 0.14 0.41 -0.75 4.32 2.70 1iwaA1 LYS 183 HB2 -0.76 0.06 0.11 -0.04 1.87 1.24 1iwaA1 LYS 183 HB3 -0.29 -0.10 0.13 -0.04 1.79 1.49 1iwaA1 LYS 183 HG2 -0.18 0.03 -0.03 -0.04 1.46 1.24 1iwaA1 LYS 183 HG3 -0.25 0.00 -0.24 -0.04 1.46 0.93 1iwaA1 LYS 183 HD2 -0.39 0.01 0.02 -0.04 1.69 1.29 1iwaA1 LYS 183 HD3 -0.29 0.01 0.02 -0.04 1.68 1.37 1iwaA1 LYS 183 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.85 1iwaA1 LYS 183 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1iwaA1 ASN 184 H -0.10 0.04 -0.20 -0.55 8.53 7.72 1iwaA1 ASN 184 HA -0.04 0.08 0.32 -0.75 4.76 4.36 1iwaA1 ASN 184 HB2 0.04 -0.11 0.06 -0.04 2.88 2.83 1iwaA1 ASN 184 HB3 0.02 0.07 -0.02 -0.04 2.79 2.82 1iwaA1 ASN 184 HD21 0.00 0.08 0.04 -0.04 7.03 7.11 1iwaA1 ASN 184 HD22 0.02 -0.10 0.08 -0.04 7.74 7.70 1iwaA1 TYR 185 H 0.14 0.37 -0.55 -0.55 8.29 7.70 1iwaA1 TYR 185 HA 0.02 -0.01 0.33 -0.75 4.56 4.15 1iwaA1 TYR 185 HB2 0.06 0.27 0.07 -0.04 3.06 3.42 1iwaA1 TYR 185 HB3 0.04 0.05 -0.01 -0.04 2.98 3.02 1iwaA1 TYR 185 HD2 0.03 0.01 -0.17 -0.04 7.15 6.98 1iwaA1 TYR 185 HE2 0.23 0.03 -0.13 -0.04 6.85 6.93 1iwaA1 GLY 186 H 0.06 0.52 -0.20 -0.55 8.43 8.26 1iwaA1 GLY 186 HA2 0.05 0.01 0.36 -0.51 4.01 3.91 1iwaA1 GLY 186 HA3 0.08 0.11 0.20 -0.51 4.01 3.89 1iwaA1 ARG 187 H -0.01 0.34 -0.26 -0.55 8.46 7.98 1iwaA1 ARG 187 HA 0.09 0.04 0.38 -0.75 4.34 4.09 1iwaA1 ARG 187 HB2 -0.01 0.03 0.17 -0.04 1.90 2.06 1iwaA1 ARG 187 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 1iwaA1 ARG 187 HG2 0.02 0.01 0.02 -0.04 1.67 1.69 1iwaA1 ARG 187 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1iwaA1 ARG 187 HD2 0.04 0.01 -0.01 -0.04 3.22 3.21 1iwaA1 ARG 187 HD3 0.06 -0.05 -0.07 -0.04 3.22 3.12 1iwaA1 VAL 188 H -0.04 0.42 -0.14 -0.55 8.24 7.93 1iwaA1 VAL 188 HA -0.03 -0.04 0.36 -0.75 4.13 3.67 1iwaA1 VAL 188 HB -0.21 0.15 0.08 -0.04 2.12 2.10 1iwaA1 VAL 188 HG13 -0.09 -0.03 -0.08 -0.04 0.97 0.73 1iwaA1 VAL 188 HG23 -0.07 0.04 0.06 -0.04 0.95 0.94 1iwaA1 VAL 189 H -0.07 0.41 -0.27 -0.55 8.24 7.76 1iwaA1 VAL 189 HA -0.02 -0.02 0.34 -0.75 4.13 3.68 1iwaA1 VAL 189 HB -0.03 0.09 0.13 -0.04 2.12 2.28 1iwaA1 VAL 189 HG13 0.00 0.00 -0.22 -0.04 0.97 0.72 1iwaA1 VAL 189 HG23 -0.33 0.05 -0.04 -0.04 0.95 0.58 1iwaA1 TYR 190 H 0.13 0.68 -0.11 -0.55 8.29 8.44 1iwaA1 TYR 190 HA 0.00 0.13 0.39 -0.75 4.56 4.32 1iwaA1 TYR 190 HB2 0.01 -0.03 0.14 -0.04 3.06 3.13 1iwaA1 TYR 190 HB3 -0.01 0.05 0.21 -0.04 2.98 3.20 1iwaA1 TYR 190 HD2 0.00 0.04 0.03 -0.04 7.15 7.18 1iwaA1 TYR 190 HE2 0.00 0.02 -0.16 -0.04 6.85 6.67 1iwaA1 GLU 191 H -0.01 0.61 0.02 -0.55 8.60 8.68 1iwaA1 GLU 191 HA -0.36 0.05 0.39 -0.75 4.29 3.61 1iwaA1 GLU 191 HB2 -0.05 0.05 0.13 -0.04 2.09 2.18 1iwaA1 GLU 191 HB3 -0.09 -0.25 0.01 -0.04 1.99 1.62 1iwaA1 GLU 191 HG2 0.04 0.26 0.10 -0.04 2.34 2.70 1iwaA1 GLU 191 HG3 -0.00 -0.10 0.02 -0.04 2.34 2.22 1iwaA1 ALA 192 H -0.06 0.55 -0.17 -0.55 8.40 8.17 1iwaA1 ALA 192 HA -0.06 -0.01 0.22 -0.75 4.34 3.74 1iwaA1 ALA 192 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 1iwaA1 LEU 193 H -0.05 0.50 -0.26 -0.55 8.37 8.01 1iwaA1 LEU 193 HA -0.03 0.15 0.42 -0.75 4.35 4.14 1iwaA1 LEU 193 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 1iwaA1 LEU 193 HB3 0.00 0.03 -0.07 -0.04 1.64 1.57 1iwaA1 LEU 193 HG 0.05 0.00 -0.07 -0.04 1.64 1.58 1iwaA1 LEU 193 HD13 0.09 -0.03 -0.19 -0.04 0.93 0.77 1iwaA1 LEU 193 HD23 0.05 0.02 -0.29 -0.04 0.89 0.63 1iwaA1 LYS 194 H -0.21 0.54 -0.07 -0.55 8.42 8.13 1iwaA1 LYS 194 HA -0.10 0.13 0.41 -0.75 4.32 4.00 1iwaA1 LYS 194 HB2 -0.50 0.00 0.11 -0.04 1.87 1.45 1iwaA1 LYS 194 HB3 -0.38 -0.04 0.11 -0.04 1.79 1.43 1iwaA1 LYS 194 HG2 -0.12 0.01 -0.07 -0.04 1.46 1.23 1iwaA1 LYS 194 HG3 -0.09 0.06 0.02 -0.04 1.46 1.41 1iwaA1 LYS 194 HD2 -0.17 -0.03 -0.03 -0.04 1.69 1.42 1iwaA1 LYS 194 HD3 -0.24 -0.09 -0.04 -0.04 1.68 1.26 1iwaA1 LYS 194 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 1iwaA1 LYS 194 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 1iwaA1 GLY 195 H -0.14 0.42 -0.28 -0.55 8.43 7.89 1iwaA1 GLY 195 HA2 -0.09 -0.03 0.41 -0.51 4.01 3.79 1iwaA1 GLY 195 HA3 -0.10 -0.07 0.38 -0.51 4.01 3.72 1iwaA1 GLY 196 H -0.07 0.34 -0.49 -0.55 8.43 7.67 1iwaA1 GLY 196 HA2 -0.05 0.08 0.18 -0.51 4.01 3.71 1iwaA1 GLY 196 HA3 -0.05 0.07 0.76 -0.51 4.01 4.28 1iwaA1 LEU 197 H -0.05 0.33 0.12 -0.55 8.37 8.22 1iwaA1 LEU 197 HA -0.02 -0.02 0.49 -0.75 4.35 4.05 1iwaA1 LEU 197 HB2 -0.01 0.00 -0.22 -0.04 1.64 1.37 1iwaA1 LEU 197 HB3 0.02 0.02 -0.12 -0.04 1.64 1.53 1iwaA1 LEU 197 HG -0.03 0.10 -0.00 -0.04 1.64 1.67 1iwaA1 LEU 197 HD13 0.03 -0.04 -0.20 -0.04 0.93 0.67 1iwaA1 LEU 197 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 1iwaA1 ASP 198 H -0.05 0.15 0.33 -0.55 8.40 8.29 1iwaA1 ASP 198 HA -0.19 0.21 0.65 -0.75 4.63 4.54 1iwaA1 ASP 198 HB2 -0.27 -0.04 0.18 -0.04 2.71 2.54 1iwaA1 ASP 198 HB3 -0.54 0.05 0.09 -0.04 2.70 2.26 1iwaA1 PHE 199 H 0.04 0.42 0.26 -0.55 8.34 8.51 1iwaA1 PHE 199 HA 0.02 0.47 0.92 -0.75 4.62 5.27 1iwaA1 PHE 199 HB2 -0.03 -0.09 -0.09 -0.04 3.15 2.90 1iwaA1 PHE 199 HB3 -0.26 -0.08 -0.09 -0.04 3.06 2.59 1iwaA1 PHE 199 HD2 0.17 0.00 -0.18 -0.04 7.28 7.23 1iwaA1 PHE 199 HE2 0.16 -0.00 -0.20 -0.04 7.38 7.29 1iwaA1 PHE 199 HZ 0.12 0.05 -0.17 -0.04 7.32 7.28 1iwaA1 VAL 200 H 0.10 0.50 0.44 -0.55 8.24 8.74 1iwaA1 VAL 200 HA -0.02 0.17 0.79 -0.75 4.13 4.32 1iwaA1 VAL 200 HB 0.36 -0.02 0.02 -0.04 2.12 2.45 1iwaA1 VAL 200 HG13 0.12 -0.02 -0.02 -0.04 0.97 1.01 1iwaA1 VAL 200 HG23 0.06 0.05 -0.23 -0.04 0.95 0.78 1iwaA1 LYS 201 H -0.08 0.41 0.30 -0.55 8.42 8.50 1iwaA1 LYS 201 HA -0.87 0.08 0.77 -0.75 4.32 3.55 1iwaA1 LYS 201 HB2 -0.26 0.10 0.02 -0.04 1.87 1.68 1iwaA1 LYS 201 HB3 -1.36 0.03 -0.32 -0.04 1.79 0.09 1iwaA1 LYS 201 HG2 -0.26 0.05 -0.38 -0.04 1.46 0.83 1iwaA1 LYS 201 HG3 -0.08 0.00 -0.25 -0.04 1.46 1.09 1iwaA1 LYS 201 HD2 -0.47 0.04 -0.27 -0.04 1.69 0.95 1iwaA1 LYS 201 HD3 -0.08 -0.12 -0.30 -0.04 1.68 1.15 1iwaA1 LYS 201 HE2 0.17 0.11 -0.15 -0.04 2.99 3.08 1iwaA1 LYS 201 HE3 0.35 -0.07 -0.17 -0.04 2.99 3.06 1iwaA1 ASP 202 H -0.14 0.49 0.23 -0.55 8.40 8.43 1iwaA1 ASP 202 HA 0.47 0.03 0.52 -0.75 4.63 4.90 1iwaA1 ASP 202 HB2 0.10 -0.03 0.11 -0.04 2.71 2.85 1iwaA1 ASP 202 HB3 0.15 0.13 0.16 -0.04 2.70 3.09 1iwaA1 ASP 203 H 0.21 0.15 0.20 -0.55 8.40 8.42 1iwaA1 ASP 203 HA 0.09 0.09 0.58 -0.75 4.63 4.64 1iwaA1 ASP 203 HB2 0.13 0.23 0.18 -0.04 2.71 3.21 1iwaA1 ASP 203 HB3 0.08 -0.09 0.04 -0.04 2.70 2.69 1iwaA1 GLU 204 H -0.08 0.11 0.11 -0.55 8.60 8.19 1iwaA1 GLU 204 HA -0.14 0.13 0.29 -0.75 4.29 3.81 1iwaA1 GLU 204 HB2 -0.59 -0.02 0.04 -0.04 2.09 1.48 1iwaA1 GLU 204 HB3 -1.39 -0.01 0.10 -0.04 1.99 0.65 1iwaA1 GLU 204 HG2 -0.20 0.10 -0.18 -0.04 2.34 2.02 1iwaA1 GLU 204 HG3 -0.43 -0.04 -0.02 -0.04 2.34 1.81 1iwaA1 ASN 205 H -0.04 0.01 -0.30 -0.55 8.53 7.65 1iwaA1 ASN 205 HA -0.03 0.18 0.50 -0.75 4.76 4.66 1iwaA1 ASN 205 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 1iwaA1 ASN 205 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.68 1iwaA1 ASN 205 HD21 0.03 -0.05 -0.15 -0.04 7.03 6.82 1iwaA1 ASN 205 HD22 0.03 0.03 -0.08 -0.04 7.74 7.69 1iwaA1 ILE 206 H 0.04 0.48 -0.59 -0.55 8.25 7.64 1iwaA1 ILE 206 HA 0.13 0.05 0.73 -0.75 4.18 4.33 1iwaA1 ILE 206 HB 0.12 0.01 0.23 -0.04 1.89 2.21 1iwaA1 ILE 206 HG12 0.16 -0.02 -0.04 -0.04 1.49 1.55 1iwaA1 ILE 206 HG13 0.24 -0.03 0.12 -0.04 1.21 1.49 1iwaA1 ILE 206 HG23 0.01 0.01 -0.10 -0.04 0.93 0.80 1iwaA1 ILE 206 HD13 0.28 -0.02 0.04 -0.04 0.88 1.14 1iwaA1 ASN 207 H 0.02 0.08 -0.08 -0.55 8.53 8.00 1iwaA1 ASN 207 HA 0.02 0.26 0.80 -0.75 4.76 5.09 1iwaA1 ASN 207 HB2 -0.03 -0.15 0.11 -0.04 2.88 2.76 1iwaA1 ASN 207 HB3 -0.08 0.14 0.08 -0.04 2.79 2.90 1iwaA1 ASN 207 HD21 -0.05 -0.03 -0.17 -0.04 7.03 6.73 1iwaA1 ASN 207 HD22 -0.05 -0.05 -0.14 -0.04 7.74 7.46 1iwaA1 SER 208 H -0.04 0.24 0.09 -0.55 8.46 8.21 1iwaA1 SER 208 HA 0.04 0.15 0.92 -0.75 4.49 4.83 1iwaA1 SER 208 HB2 0.09 0.08 -0.04 -0.04 3.95 4.04 1iwaA1 SER 208 HB3 0.02 0.03 0.20 -0.04 3.93 4.13 1iwaA1 GLN 209 H -0.27 0.65 0.20 -0.55 8.47 8.50 1iwaA1 GLN 209 HA -0.15 0.25 0.90 -0.75 4.36 4.60 1iwaA1 GLN 209 HB2 -1.14 -0.02 0.02 -0.04 2.15 0.98 1iwaA1 GLN 209 HB3 -0.38 0.01 0.14 -0.04 2.02 1.74 1iwaA1 GLN 209 HG2 0.01 0.04 0.00 -0.04 2.40 2.42 1iwaA1 GLN 209 HG3 -0.09 0.18 -0.30 -0.04 2.39 2.14 1iwaA1 GLN 209 HE21 0.18 0.37 0.15 -0.04 6.97 7.63 1iwaA1 GLN 209 HE22 0.18 -0.02 0.01 -0.04 7.69 7.82 1iwaA1 PRO 210 HA -0.06 0.10 0.42 -0.51 4.44 4.38 1iwaA1 PRO 210 HB2 0.07 0.01 0.07 -0.04 2.28 2.39 1iwaA1 PRO 210 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1iwaA1 PRO 210 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1iwaA1 PRO 210 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 1iwaA1 PRO 210 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 1iwaA1 PRO 210 HD3 -0.07 0.17 0.22 -0.04 3.65 3.93 1iwaA1 PHE 211 H -0.28 0.08 -0.19 -0.55 8.34 7.40 1iwaA1 PHE 211 HA 0.02 0.14 0.47 -0.75 4.62 4.49 1iwaA1 PHE 211 HB2 0.03 0.14 0.02 -0.04 3.15 3.29 1iwaA1 PHE 211 HB3 0.02 0.00 0.05 -0.04 3.06 3.09 1iwaA1 PHE 211 HD2 0.02 0.16 -0.23 -0.04 7.28 7.20 1iwaA1 PHE 211 HE2 0.02 0.09 -0.03 -0.04 7.38 7.42 1iwaA1 PHE 211 HZ 0.02 0.08 0.00 -0.04 7.32 7.39 1iwaA1 MET 212 H -0.47 0.26 -0.63 -0.55 8.47 7.08 1iwaA1 MET 212 HA -0.03 -0.04 0.43 -0.75 4.52 4.13 1iwaA1 MET 212 HB2 0.14 0.24 0.09 -0.04 2.15 2.58 1iwaA1 MET 212 HB3 -0.04 -0.08 -0.14 -0.04 2.03 1.73 1iwaA1 MET 212 HG2 -0.03 0.06 -0.44 -0.04 2.63 2.18 1iwaA1 MET 212 HG3 0.03 -0.18 -0.02 -0.04 2.56 2.35 1iwaA1 MET 212 HE3 -0.08 0.01 -0.14 -0.04 2.10 1.85 1iwaA1 ARG 213 H -0.05 0.10 0.15 -0.55 8.46 8.11 1iwaA1 ARG 213 HA -0.02 0.09 0.74 -0.75 4.34 4.39 1iwaA1 ARG 213 HB2 -0.11 -0.06 0.13 -0.04 1.90 1.82 1iwaA1 ARG 213 HB3 -0.10 -0.02 0.11 -0.04 1.80 1.75 1iwaA1 ARG 213 HG2 -0.06 0.04 0.01 -0.04 1.67 1.61 1iwaA1 ARG 213 HG3 -0.06 0.03 0.02 -0.04 1.67 1.62 1iwaA1 ARG 213 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1iwaA1 ARG 213 HD3 -0.05 0.01 -0.16 -0.04 3.22 2.98 1iwaA1 TRP 214 H 0.35 0.16 0.25 -0.55 7.97 8.17 1iwaA1 TRP 214 HA 0.00 0.12 0.38 -0.75 4.62 4.36 1iwaA1 TRP 214 HB2 -0.20 0.07 0.06 -0.04 3.23 3.12 1iwaA1 TRP 214 HB3 -0.08 0.21 0.13 -0.04 3.23 3.45 1iwaA1 TRP 214 HD1 -0.12 -0.06 0.12 -0.04 7.22 7.12 1iwaA1 TRP 214 HE1 -0.14 0.01 0.01 -0.04 10.20 10.05 1iwaA1 TRP 214 HE3 -1.64 0.00 -0.16 -0.04 7.59 5.75 1iwaA1 TRP 214 HZ2 -0.20 0.00 -0.06 -0.04 7.44 7.15 1iwaA1 TRP 214 HZ3 -0.12 0.08 0.03 -0.04 7.13 7.08 1iwaA1 TRP 214 HH2 -0.22 0.13 -0.17 -0.04 7.19 6.89 1iwaA1 ARG 215 H -1.12 0.10 -0.10 -0.55 8.46 6.78 1iwaA1 ARG 215 HA -0.53 0.13 0.40 -0.75 4.34 3.59 1iwaA1 ARG 215 HB2 -0.65 -0.04 0.06 -0.04 1.90 1.23 1iwaA1 ARG 215 HB3 -0.54 0.08 0.01 -0.04 1.80 1.31 1iwaA1 ARG 215 HG2 -2.20 0.08 0.02 -0.04 1.67 -0.48 1iwaA1 ARG 215 HG3 -2.60 -0.07 0.05 -0.04 1.67 -1.00 1iwaA1 ARG 215 HD2 -0.82 0.02 -0.00 -0.04 3.22 2.38 1iwaA1 ARG 215 HD3 -0.65 -0.02 0.00 -0.04 3.22 2.52 1iwaA1 GLU 216 H -0.12 0.18 -0.18 -0.55 8.60 7.93 1iwaA1 GLU 216 HA -0.02 0.12 0.40 -0.75 4.29 4.03 1iwaA1 GLU 216 HB2 0.14 -0.00 0.08 -0.04 2.09 2.27 1iwaA1 GLU 216 HB3 0.32 -0.03 0.06 -0.04 1.99 2.30 1iwaA1 GLU 216 HG2 0.08 0.03 0.07 -0.04 2.34 2.48 1iwaA1 GLU 216 HG3 -0.04 0.01 0.05 -0.04 2.34 2.33 1iwaA1 ARG 217 H 0.13 0.27 -0.18 -0.55 8.46 8.13 1iwaA1 ARG 217 HA 0.23 -0.02 0.39 -0.75 4.34 4.18 1iwaA1 ARG 217 HB2 0.06 -0.02 0.03 -0.04 1.90 1.93 1iwaA1 ARG 217 HB3 0.30 0.19 0.11 -0.04 1.80 2.37 1iwaA1 ARG 217 HG2 0.12 0.02 -0.16 -0.04 1.67 1.61 1iwaA1 ARG 217 HG3 -0.07 -0.05 -0.02 -0.04 1.67 1.49 1iwaA1 ARG 217 HD2 -1.06 -0.03 -0.08 -0.04 3.22 2.02 1iwaA1 ARG 217 HD3 -0.43 -0.01 -0.11 -0.04 3.22 2.63 1iwaA1 TYR 218 H 0.51 0.54 -0.08 -0.55 8.29 8.71 1iwaA1 TYR 218 HA 0.13 0.02 0.37 -0.75 4.56 4.33 1iwaA1 TYR 218 HB2 0.24 0.03 0.13 -0.04 3.06 3.43 1iwaA1 TYR 218 HB3 -0.09 0.06 -0.04 -0.04 2.98 2.87 1iwaA1 TYR 218 HD2 0.26 -0.01 -0.04 -0.04 7.15 7.32 1iwaA1 TYR 218 HE2 0.28 0.15 -0.00 -0.04 6.85 7.23 1iwaA1 LEU 219 H 0.15 0.46 -0.19 -0.55 8.37 8.24 1iwaA1 LEU 219 HA -0.05 0.09 0.43 -0.75 4.35 4.06 1iwaA1 LEU 219 HB2 -0.08 0.11 0.24 -0.04 1.64 1.87 1iwaA1 LEU 219 HB3 -0.30 -0.04 -0.02 -0.04 1.64 1.24 1iwaA1 LEU 219 HG -0.08 -0.01 0.02 -0.04 1.64 1.53 1iwaA1 LEU 219 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1iwaA1 LEU 219 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 1iwaA1 PHE 220 H 0.13 0.65 0.02 -0.55 8.34 8.58 1iwaA1 PHE 220 HA 0.02 0.06 0.51 -0.75 4.62 4.45 1iwaA1 PHE 220 HB2 0.06 0.06 0.04 -0.04 3.15 3.27 1iwaA1 PHE 220 HB3 0.05 -0.03 -0.01 -0.04 3.06 3.02 1iwaA1 PHE 220 HD2 0.03 0.02 -0.11 -0.04 7.28 7.18 1iwaA1 PHE 220 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1iwaA1 PHE 220 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1iwaA1 THR 221 H 0.18 0.69 -0.07 -0.55 8.28 8.53 1iwaA1 THR 221 HA 0.05 -0.03 0.45 -0.75 4.39 4.11 1iwaA1 THR 221 HB 0.07 0.21 0.15 -0.04 4.32 4.70 1iwaA1 THR 221 HG23 -0.05 -0.01 -0.22 -0.04 1.22 0.90 1iwaA1 MET 222 H 0.04 0.58 -0.13 -0.55 8.47 8.41 1iwaA1 MET 222 HA 0.04 0.01 0.42 -0.75 4.52 4.23 1iwaA1 MET 222 HB2 -0.02 0.09 0.17 -0.04 2.15 2.35 1iwaA1 MET 222 HB3 -0.01 0.07 0.06 -0.04 2.03 2.11 1iwaA1 MET 222 HG2 -0.02 0.09 0.13 -0.04 2.63 2.79 1iwaA1 MET 222 HG3 -0.06 0.01 0.05 -0.04 2.56 2.52 1iwaA1 MET 222 HE3 0.06 -0.01 -0.10 -0.04 2.10 2.01 1iwaA1 GLU 223 H 0.03 0.32 -0.33 -0.55 8.60 8.07 1iwaA1 GLU 223 HA 0.01 0.07 0.47 -0.75 4.29 4.08 1iwaA1 GLU 223 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 1iwaA1 GLU 223 HB3 0.06 0.13 0.21 -0.04 1.99 2.35 1iwaA1 GLU 223 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.28 1iwaA1 GLU 223 HG3 -0.01 -0.00 -0.30 -0.04 2.34 1.99 1iwaA1 ALA 224 H 0.07 0.40 -0.19 -0.55 8.40 8.13 1iwaA1 ALA 224 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 1iwaA1 ALA 224 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 1iwaA1 VAL 225 H 0.07 0.53 -0.19 -0.55 8.24 8.10 1iwaA1 VAL 225 HA 0.10 0.03 0.35 -0.75 4.13 3.86 1iwaA1 VAL 225 HB 0.07 0.12 0.13 -0.04 2.12 2.39 1iwaA1 VAL 225 HG13 0.09 -0.02 -0.27 -0.04 0.97 0.73 1iwaA1 VAL 225 HG23 0.11 0.04 -0.12 -0.04 0.95 0.94 1iwaA1 ASN 226 H 0.04 0.60 -0.05 -0.55 8.53 8.58 1iwaA1 ASN 226 HA 0.04 0.08 0.47 -0.75 4.76 4.60 1iwaA1 ASN 226 HB2 0.02 0.05 0.18 -0.04 2.88 3.08 1iwaA1 ASN 226 HB3 0.02 -0.05 0.06 -0.04 2.79 2.78 1iwaA1 ASN 226 HD21 0.02 0.03 0.05 -0.04 7.03 7.08 1iwaA1 ASN 226 HD22 0.02 0.60 0.16 -0.04 7.74 8.48 1iwaA1 LYS 227 H 0.04 0.45 -0.27 -0.55 8.42 8.08 1iwaA1 LYS 227 HA 0.03 0.03 0.46 -0.75 4.32 4.09 1iwaA1 LYS 227 HB2 -0.04 0.10 0.16 -0.04 1.87 2.05 1iwaA1 LYS 227 HB3 -0.09 -0.05 -0.03 -0.04 1.79 1.57 1iwaA1 LYS 227 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.35 1iwaA1 LYS 227 HG3 -0.07 0.22 0.07 -0.04 1.46 1.65 1iwaA1 LYS 227 HD2 -0.15 -0.05 -0.02 -0.04 1.69 1.43 1iwaA1 LYS 227 HD3 -0.37 -0.04 -0.04 -0.04 1.68 1.19 1iwaA1 LYS 227 HE2 -0.41 0.03 -0.04 -0.04 2.99 2.52 1iwaA1 LYS 227 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.83 1iwaA1 ALA 228 H 0.19 0.53 -0.11 -0.55 8.40 8.47 1iwaA1 ALA 228 HA 0.17 -0.01 0.36 -0.75 4.34 4.10 1iwaA1 ALA 228 HB3 0.09 0.04 0.03 -0.04 1.41 1.52 1iwaA1 SER 229 H 0.07 0.40 -0.39 -0.55 8.46 7.99 1iwaA1 SER 229 HA 0.02 0.10 0.48 -0.75 4.49 4.34 1iwaA1 SER 229 HB2 0.04 -0.03 0.19 -0.04 3.95 4.11 1iwaA1 SER 229 HB3 0.04 0.10 0.22 -0.04 3.93 4.25 1iwaA1 ALA 230 H 0.05 0.51 -0.04 -0.55 8.40 8.37 1iwaA1 ALA 230 HA 0.03 0.02 0.45 -0.75 4.34 4.08 1iwaA1 ALA 230 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 1iwaA1 ALA 231 H 0.07 0.41 -0.40 -0.55 8.40 7.94 1iwaA1 ALA 231 HA 0.04 0.05 0.63 -0.75 4.34 4.31 1iwaA1 ALA 231 HB3 0.09 -0.03 0.08 -0.04 1.41 1.52 1iwaA1 THR 232 H 0.02 0.26 -0.23 -0.55 8.28 7.78 1iwaA1 THR 232 HA -0.00 0.19 1.10 -0.75 4.39 4.92 1iwaA1 THR 232 HB -0.02 -0.05 0.03 -0.04 4.32 4.24 1iwaA1 THR 232 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 1iwaA1 GLY 233 H 0.01 0.68 0.26 -0.55 8.43 8.84 1iwaA1 GLY 233 HA2 0.01 -0.02 0.34 -0.51 4.01 3.84 1iwaA1 GLY 233 HA3 0.01 0.06 0.62 -0.51 4.01 4.19 1iwaA1 GLU 234 H -0.00 0.08 -0.04 -0.55 8.60 8.10 1iwaA1 GLU 234 HA -0.01 0.24 0.95 -0.75 4.29 4.71 1iwaA1 GLU 234 HB2 -0.03 -0.03 -0.17 -0.04 2.09 1.82 1iwaA1 GLU 234 HB3 -0.05 0.08 0.01 -0.04 1.99 1.99 1iwaA1 GLU 234 HG2 -0.02 0.03 -0.13 -0.04 2.34 2.18 1iwaA1 GLU 234 HG3 -0.02 0.01 -0.32 -0.04 2.34 1.97 1iwaA1 VAL 235 H -0.03 0.28 0.17 -0.55 8.24 8.11 1iwaA1 VAL 235 HA 0.01 0.03 0.68 -0.75 4.13 4.08 1iwaA1 VAL 235 HB -0.03 0.10 0.29 -0.04 2.12 2.43 1iwaA1 VAL 235 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1iwaA1 VAL 235 HG23 0.01 0.03 0.06 -0.04 0.95 1.00 1iwaA1 LYS 236 H 0.02 0.12 0.19 -0.55 8.42 8.20 1iwaA1 LYS 236 HA -0.06 0.32 0.91 -0.75 4.32 4.74 1iwaA1 LYS 236 HB2 0.05 0.01 0.02 -0.04 1.87 1.90 1iwaA1 LYS 236 HB3 0.05 -0.10 0.04 -0.04 1.79 1.73 1iwaA1 LYS 236 HG2 -0.00 0.07 -0.37 -0.04 1.46 1.12 1iwaA1 LYS 236 HG3 0.02 -0.11 -0.31 -0.04 1.46 1.03 1iwaA1 LYS 236 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 1iwaA1 LYS 236 HD3 -0.06 0.08 -0.15 -0.04 1.68 1.51 1iwaA1 LYS 236 HE2 -0.03 -0.11 -0.18 -0.04 2.99 2.63 1iwaA1 LYS 236 HE3 -0.02 -0.06 -0.24 -0.04 2.99 2.62 1iwaA1 GLY 237 H 0.13 0.38 0.22 -0.55 8.43 8.62 1iwaA1 GLY 237 HA2 0.21 0.03 0.57 -0.51 4.01 4.31 1iwaA1 GLY 237 HA3 0.42 0.05 0.28 -0.51 4.01 4.25 1iwaA1 HIS 238 H 0.25 0.26 0.16 -0.55 8.41 8.53 1iwaA1 HIS 238 HA 0.08 0.26 0.93 -0.75 4.63 5.15 1iwaA1 HIS 238 HB2 0.09 0.04 -0.15 -0.04 3.26 3.20 1iwaA1 HIS 238 HB3 0.08 -0.00 -0.02 -0.04 3.20 3.22 1iwaA1 HIS 238 HD2 0.06 -0.02 -0.40 -0.04 6.97 6.56 1iwaA1 HIS 238 HE1 0.09 -0.00 -0.37 -0.04 7.75 7.42 1iwaA1 TYR 239 H -0.44 0.55 0.31 -0.55 8.29 8.16 1iwaA1 TYR 239 HA -0.20 0.13 0.21 -0.75 4.56 3.95 1iwaA1 TYR 239 HB2 -0.29 -0.18 0.18 -0.04 3.06 2.74 1iwaA1 TYR 239 HB3 -0.19 -0.02 -0.21 -0.04 2.98 2.52 1iwaA1 TYR 239 HD2 -0.47 -0.04 -0.23 -0.04 7.15 6.37 1iwaA1 TYR 239 HE2 -1.37 0.02 -0.23 -0.04 6.85 5.23 1iwaA1 LEU 240 H -0.03 0.47 0.30 -0.55 8.37 8.56 1iwaA1 LEU 240 HA -0.03 0.02 0.64 -0.75 4.35 4.23 1iwaA1 LEU 240 HB2 -0.23 0.06 0.25 -0.04 1.64 1.68 1iwaA1 LEU 240 HB3 -0.95 -0.00 0.02 -0.04 1.64 0.66 1iwaA1 LEU 240 HG -0.05 0.21 0.11 -0.04 1.64 1.87 1iwaA1 LEU 240 HD13 -0.46 0.00 0.07 -0.04 0.93 0.50 1iwaA1 LEU 240 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.67 1iwaA1 ASN 241 H 0.08 0.15 0.17 -0.55 8.53 8.39 1iwaA1 ASN 241 HA 0.02 0.08 0.59 -0.75 4.76 4.70 1iwaA1 ASN 241 HB2 0.07 -0.04 0.09 -0.04 2.88 2.96 1iwaA1 ASN 241 HB3 0.07 0.17 0.24 -0.04 2.79 3.23 1iwaA1 ASN 241 HD21 -0.03 -0.07 -0.02 -0.04 7.03 6.87 1iwaA1 ASN 241 HD22 0.02 0.28 -0.02 -0.04 7.74 7.98 1iwaA1 VAL 242 H -0.04 0.50 0.33 -0.55 8.24 8.49 1iwaA1 VAL 242 HA -0.10 0.18 0.79 -0.75 4.13 4.25 1iwaA1 VAL 242 HB -0.23 0.02 0.17 -0.04 2.12 2.04 1iwaA1 VAL 242 HG13 -0.01 0.04 -0.22 -0.04 0.97 0.74 1iwaA1 VAL 242 HG23 -0.17 0.04 -0.04 -0.04 0.95 0.74 1iwaA1 THR 243 H -0.07 0.04 -0.12 -0.55 8.28 7.58 1iwaA1 THR 243 HA -0.12 0.01 0.42 -0.75 4.39 3.95 1iwaA1 THR 243 HB -0.07 0.09 0.03 -0.04 4.32 4.33 1iwaA1 THR 243 HG23 -0.08 0.00 -0.15 -0.04 1.22 0.96 1iwaA1 ALA 244 H -0.14 0.26 0.23 -0.55 8.40 8.20 1iwaA1 ALA 244 HA -0.13 0.08 0.49 -0.75 4.34 4.02 1iwaA1 ALA 244 HB3 -0.22 0.02 -0.13 -0.04 1.41 1.04 1iwaA1 ALA 245 H -0.10 0.12 0.14 -0.55 8.40 8.01 1iwaA1 ALA 245 HA -0.07 0.13 0.42 -0.75 4.34 4.06 1iwaA1 ALA 245 HB3 -0.06 0.00 0.11 -0.04 1.41 1.42 1iwaA1 THR 246 H -0.10 0.01 0.00 -0.55 8.28 7.65 1iwaA1 THR 246 HA -0.07 0.36 1.04 -0.75 4.39 4.97 1iwaA1 THR 246 HB -0.05 -0.03 0.16 -0.04 4.32 4.36 1iwaA1 THR 246 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 1iwaA1 MET 247 H -0.08 0.23 0.17 -0.55 8.47 8.24 1iwaA1 MET 247 HA -0.22 0.14 0.43 -0.75 4.52 4.12 1iwaA1 MET 247 HB2 -0.10 0.05 0.14 -0.04 2.15 2.20 1iwaA1 MET 247 HB3 -0.04 -0.01 0.09 -0.04 2.03 2.03 1iwaA1 MET 247 HG2 -0.09 0.07 -0.02 -0.04 2.63 2.55 1iwaA1 MET 247 HG3 -0.52 -0.01 -0.07 -0.04 2.56 1.93 1iwaA1 MET 247 HE3 -0.59 -0.01 -0.00 -0.04 2.10 1.45 1iwaA1 GLU 248 H -0.02 0.09 -0.05 -0.55 8.60 8.07 1iwaA1 GLU 248 HA 0.14 0.14 0.38 -0.75 4.29 4.20 1iwaA1 GLU 248 HB2 -0.01 -0.09 0.07 -0.04 2.09 2.02 1iwaA1 GLU 248 HB3 0.02 0.08 -0.03 -0.04 1.99 2.01 1iwaA1 GLU 248 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1iwaA1 GLU 248 HG3 0.06 0.08 0.03 -0.04 2.34 2.47 1iwaA1 GLU 249 H -0.08 -0.00 -0.35 -0.55 8.60 7.62 1iwaA1 GLU 249 HA -0.11 0.07 0.37 -0.75 4.29 3.87 1iwaA1 GLU 249 HB2 -0.10 -0.05 0.09 -0.04 2.09 1.99 1iwaA1 GLU 249 HB3 -0.15 0.06 0.05 -0.04 1.99 1.90 1iwaA1 GLU 249 HG2 -0.14 -0.04 0.04 -0.04 2.34 2.16 1iwaA1 GLU 249 HG3 -0.29 0.08 -0.09 -0.04 2.34 2.00 1iwaA1 MET 250 H -0.20 0.40 -0.22 -0.55 8.47 7.91 1iwaA1 MET 250 HA -0.30 0.21 0.46 -0.75 4.52 4.13 1iwaA1 MET 250 HB2 -0.32 0.05 0.18 -0.04 2.15 2.01 1iwaA1 MET 250 HB3 -0.33 -0.02 -0.01 -0.04 2.03 1.63 1iwaA1 MET 250 HG2 -0.22 0.27 0.14 -0.04 2.63 2.79 1iwaA1 MET 250 HG3 -0.20 0.08 -0.01 -0.04 2.56 2.39 1iwaA1 MET 250 HE3 -0.17 0.01 -0.13 -0.04 2.10 1.77 1iwaA1 TYR 251 H -0.16 0.61 -0.07 -0.55 8.29 8.12 1iwaA1 TYR 251 HA -0.40 0.04 0.39 -0.75 4.56 3.83 1iwaA1 TYR 251 HB2 -0.10 0.07 0.18 -0.04 3.06 3.17 1iwaA1 TYR 251 HB3 -0.07 -0.00 -0.05 -0.04 2.98 2.83 1iwaA1 TYR 251 HD2 -0.25 -0.05 -0.06 -0.04 7.15 6.74 1iwaA1 TYR 251 HE2 0.08 0.01 -0.06 -0.04 6.85 6.84 1iwaA1 ALA 252 H -0.03 0.51 -0.18 -0.55 8.40 8.16 1iwaA1 ALA 252 HA 0.07 0.03 0.36 -0.75 4.34 4.04 1iwaA1 ALA 252 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 1iwaA1 ARG 253 H -0.36 0.45 -0.20 -0.55 8.46 7.80 1iwaA1 ARG 253 HA -0.36 -0.01 0.52 -0.75 4.34 3.72 1iwaA1 ARG 253 HB2 -0.47 0.18 0.20 -0.04 1.90 1.77 1iwaA1 ARG 253 HB3 -0.40 -0.02 0.02 -0.04 1.80 1.36 1iwaA1 ARG 253 HG2 -3.98 -0.12 -0.00 -0.04 1.67 -2.47 1iwaA1 ARG 253 HG3 -1.39 0.07 0.05 -0.04 1.67 0.36 1iwaA1 ARG 253 HD2 -0.64 0.14 -0.13 -0.04 3.22 2.55 1iwaA1 ARG 253 HD3 -0.94 0.04 -0.03 -0.04 3.22 2.25 1iwaA1 ALA 254 H -0.26 0.66 0.02 -0.55 8.40 8.27 1iwaA1 ALA 254 HA -0.17 0.01 0.40 -0.75 4.34 3.83 1iwaA1 ALA 254 HB3 -1.14 0.01 0.06 -0.04 1.41 0.31 1iwaA1 ASN 255 H -0.01 0.73 -0.15 -0.55 8.53 8.55 1iwaA1 ASN 255 HA 0.48 0.08 0.43 -0.75 4.76 5.00 1iwaA1 ASN 255 HB2 0.16 0.12 0.12 -0.04 2.88 3.24 1iwaA1 ASN 255 HB3 0.23 -0.05 -0.03 -0.04 2.79 2.90 1iwaA1 ASN 255 HD21 0.14 -0.03 -0.05 -0.04 7.03 7.05 1iwaA1 ASN 255 HD22 0.10 -0.06 -0.14 -0.04 7.74 7.60 1iwaA1 PHE 256 H 0.40 0.39 -0.23 -0.55 8.34 8.35 1iwaA1 PHE 256 HA 0.19 0.03 0.49 -0.75 4.62 4.58 1iwaA1 PHE 256 HB2 0.36 0.09 0.16 -0.04 3.15 3.72 1iwaA1 PHE 256 HB3 0.51 0.06 0.13 -0.04 3.06 3.73 1iwaA1 PHE 256 HD2 0.02 0.01 0.02 -0.04 7.28 7.29 1iwaA1 PHE 256 HE2 -0.10 0.01 0.03 -0.04 7.38 7.27 1iwaA1 PHE 256 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.17 1iwaA1 ALA 257 H 0.42 0.51 -0.19 -0.55 8.40 8.58 1iwaA1 ALA 257 HA 0.11 -0.05 0.42 -0.75 4.34 4.07 1iwaA1 ALA 257 HB3 0.17 0.06 0.11 -0.04 1.41 1.70 1iwaA1 LYS 258 H 0.32 0.38 -0.26 -0.55 8.42 8.31 1iwaA1 LYS 258 HA 0.19 0.13 0.37 -0.75 4.32 4.26 1iwaA1 LYS 258 HB2 0.58 0.02 0.07 -0.04 1.87 2.50 1iwaA1 LYS 258 HB3 0.35 0.08 0.15 -0.04 1.79 2.32 1iwaA1 LYS 258 HG2 0.09 0.00 -0.01 -0.04 1.46 1.51 1iwaA1 LYS 258 HG3 0.02 0.08 0.01 -0.04 1.46 1.53 1iwaA1 LYS 258 HD2 0.13 -0.02 -0.15 -0.04 1.69 1.61 1iwaA1 LYS 258 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.62 1iwaA1 LYS 258 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1iwaA1 LYS 258 HE3 0.41 -0.03 0.01 -0.04 2.99 3.34 1iwaA1 GLU 259 H 0.19 0.39 -0.22 -0.55 8.60 8.41 1iwaA1 GLU 259 HA 0.09 0.04 0.43 -0.75 4.29 4.10 1iwaA1 GLU 259 HB2 0.20 0.08 0.25 -0.04 2.09 2.58 1iwaA1 GLU 259 HB3 0.11 -0.07 -0.02 -0.04 1.99 1.97 1iwaA1 GLU 259 HG2 0.13 -0.02 0.06 -0.04 2.34 2.46 1iwaA1 GLU 259 HG3 0.20 0.10 0.05 -0.04 2.34 2.64 1iwaA1 LEU 260 H -0.05 0.43 -0.19 -0.55 8.37 8.01 1iwaA1 LEU 260 HA -0.05 0.07 0.55 -0.75 4.35 4.16 1iwaA1 LEU 260 HB2 -0.12 0.02 0.10 -0.04 1.64 1.60 1iwaA1 LEU 260 HB3 -0.11 -0.07 0.15 -0.04 1.64 1.58 1iwaA1 LEU 260 HG -0.61 0.23 0.06 -0.04 1.64 1.28 1iwaA1 LEU 260 HD13 -0.59 -0.04 -0.13 -0.04 0.93 0.14 1iwaA1 LEU 260 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.60 1iwaA1 GLY 261 H 0.04 0.35 -0.59 -0.55 8.43 7.67 1iwaA1 GLY 261 HA2 0.04 0.11 0.28 -0.51 4.01 3.92 1iwaA1 GLY 261 HA3 0.02 0.03 0.53 -0.51 4.01 4.09 1iwaA1 SER 262 H 0.04 0.27 -0.08 -0.55 8.46 8.15 1iwaA1 SER 262 HA 0.06 -0.02 0.43 -0.75 4.49 4.20 1iwaA1 SER 262 HB2 0.02 -0.06 0.16 -0.04 3.95 4.04 1iwaA1 SER 262 HB3 0.06 0.03 0.05 -0.04 3.93 4.03 1iwaA1 VAL 263 H 0.10 0.05 0.28 -0.55 8.24 8.13 1iwaA1 VAL 263 HA 0.07 0.29 0.72 -0.75 4.13 4.45 1iwaA1 VAL 263 HB 0.09 0.10 0.14 -0.04 2.12 2.42 1iwaA1 VAL 263 HG13 0.22 -0.04 -0.09 -0.04 0.97 1.02 1iwaA1 VAL 263 HG23 0.09 0.00 0.05 -0.04 0.95 1.05 1iwaA1 ILE 264 H 0.07 0.08 -0.02 -0.55 8.25 7.84 1iwaA1 ILE 264 HA -0.02 0.14 0.77 -0.75 4.18 4.31 1iwaA1 ILE 264 HB -0.06 0.13 -0.36 -0.04 1.89 1.56 1iwaA1 ILE 264 HG12 -0.42 -0.05 -0.13 -0.04 1.49 0.85 1iwaA1 ILE 264 HG13 -0.33 0.14 0.02 -0.04 1.21 1.00 1iwaA1 ILE 264 HG23 0.02 -0.04 -0.34 -0.04 0.93 0.53 1iwaA1 ILE 264 HD13 -0.96 -0.03 -0.21 -0.04 0.88 -0.36 1iwaA1 ILE 265 H -0.12 0.65 0.34 -0.55 8.25 8.57 1iwaA1 ILE 265 HA -0.04 -0.06 0.77 -0.75 4.18 4.09 1iwaA1 ILE 265 HB -0.03 0.06 0.18 -0.04 1.89 2.06 1iwaA1 ILE 265 HG12 0.08 0.13 -0.06 -0.04 1.49 1.59 1iwaA1 ILE 265 HG13 -0.02 -0.11 -0.27 -0.04 1.21 0.77 1iwaA1 ILE 265 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1iwaA1 ILE 265 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 1iwaA1 MET 266 H -0.02 0.49 0.09 -0.55 8.47 8.47 1iwaA1 MET 266 HA -0.04 0.34 1.10 -0.75 4.52 5.17 1iwaA1 MET 266 HB2 0.28 0.01 -0.00 -0.04 2.15 2.40 1iwaA1 MET 266 HB3 0.03 -0.05 -0.20 -0.04 2.03 1.76 1iwaA1 MET 266 HG2 0.06 -0.01 -0.52 -0.04 2.63 2.12 1iwaA1 MET 266 HG3 0.07 -0.08 -0.35 -0.04 2.56 2.16 1iwaA1 MET 266 HE3 0.15 -0.04 -0.29 -0.04 2.10 1.89 1iwaA1 ILE 267 H 0.02 0.62 0.39 -0.55 8.25 8.74 1iwaA1 ILE 267 HA -0.03 0.04 0.75 -0.75 4.18 4.18 1iwaA1 ILE 267 HB -0.05 0.01 0.00 -0.04 1.89 1.81 1iwaA1 ILE 267 HG12 -0.04 0.13 -0.16 -0.04 1.49 1.37 1iwaA1 ILE 267 HG13 -0.03 -0.13 -0.25 -0.04 1.21 0.77 1iwaA1 ILE 267 HG23 -0.08 0.01 -0.30 -0.04 0.93 0.52 1iwaA1 ILE 267 HD13 -0.03 0.02 -0.20 -0.04 0.88 0.63 1iwaA1 ASP 268 H -0.04 0.18 0.17 -0.55 8.40 8.17 1iwaA1 ASP 268 HA 0.02 0.17 1.01 -0.75 4.63 5.07 1iwaA1 ASP 268 HB2 -0.05 0.03 0.09 -0.04 2.71 2.74 1iwaA1 ASP 268 HB3 -0.05 -0.10 0.08 -0.04 2.70 2.59 1iwaA1 LEU 270 H 0.06 0.60 0.31 -0.55 8.37 8.79 1iwaA1 LEU 270 HA 0.06 0.07 0.32 -0.75 4.35 4.04 1iwaA1 LEU 270 HB2 0.08 -0.02 -0.03 -0.04 1.64 1.63 1iwaA1 LEU 270 HB3 0.07 0.11 -0.08 -0.04 1.64 1.69 1iwaA1 LEU 270 HG 0.12 0.02 -0.23 -0.04 1.64 1.51 1iwaA1 LEU 270 HD13 0.24 -0.02 -0.04 -0.04 0.93 1.07 1iwaA1 LEU 270 HD23 0.20 0.05 -0.11 -0.04 0.89 0.99 1iwaA1 VAL 271 H 0.00 -0.03 -0.34 -0.55 8.24 7.31 1iwaA1 VAL 271 HA -0.02 0.13 0.25 -0.75 4.13 3.74 1iwaA1 VAL 271 HB -0.02 -0.13 -0.01 -0.04 2.12 1.91 1iwaA1 VAL 271 HG13 -0.04 0.01 -0.21 -0.04 0.97 0.68 1iwaA1 VAL 271 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 1iwaA1 ILE 272 H -0.03 0.40 -0.63 -0.55 8.25 7.43 1iwaA1 ILE 272 HA -0.06 0.11 0.47 -0.75 4.18 3.94 1iwaA1 ILE 272 HB -0.08 -0.02 0.06 -0.04 1.89 1.81 1iwaA1 ILE 272 HG12 -0.03 0.32 0.05 -0.04 1.49 1.78 1iwaA1 ILE 272 HG13 -0.04 0.14 -0.26 -0.04 1.21 1.01 1iwaA1 ILE 272 HG23 -0.07 -0.01 0.05 -0.04 0.93 0.85 1iwaA1 ILE 272 HD13 -0.07 -0.05 -0.19 -0.04 0.88 0.53 1iwaA1 GLY 273 H -0.06 0.47 -0.18 -0.55 8.43 8.12 1iwaA1 GLY 273 HA2 -0.25 0.07 0.32 -0.51 4.01 3.64 1iwaA1 GLY 273 HA3 -0.12 0.18 0.78 -0.51 4.01 4.33 1iwaA1 TYR 274 H -0.36 0.22 0.12 -0.55 8.29 7.72 1iwaA1 TYR 274 HA -0.01 0.12 0.34 -0.75 4.56 4.25 1iwaA1 TYR 274 HB2 -0.07 -0.02 0.05 -0.04 3.06 2.98 1iwaA1 TYR 274 HB3 -0.06 0.00 -0.03 -0.04 2.98 2.86 1iwaA1 TYR 274 HD2 -0.07 -0.01 -0.10 -0.04 7.15 6.93 1iwaA1 TYR 274 HE2 -0.04 0.04 -0.06 -0.04 6.85 6.75 1iwaA1 THR 275 H 0.04 0.13 -0.08 -0.55 8.28 7.81 1iwaA1 THR 275 HA 0.03 0.11 0.44 -0.75 4.39 4.22 1iwaA1 THR 275 HB -0.02 0.02 0.06 -0.04 4.32 4.34 1iwaA1 THR 275 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1iwaA1 ALA 276 H -0.03 0.16 -0.27 -0.55 8.40 7.72 1iwaA1 ALA 276 HA -0.09 0.05 0.40 -0.75 4.34 3.95 1iwaA1 ALA 276 HB3 -0.09 0.04 -0.04 -0.04 1.41 1.28 1iwaA1 ILE 277 H 0.02 0.45 -0.32 -0.55 8.25 7.85 1iwaA1 ILE 277 HA -0.01 0.00 0.30 -0.75 4.18 3.72 1iwaA1 ILE 277 HB 0.10 0.08 0.13 -0.04 1.89 2.16 1iwaA1 ILE 277 HG12 0.02 -0.07 -0.12 -0.04 1.49 1.28 1iwaA1 ILE 277 HG13 0.03 0.24 -0.06 -0.04 1.21 1.39 1iwaA1 ILE 277 HG23 0.05 0.00 -0.26 -0.04 0.93 0.68 1iwaA1 ILE 277 HD13 0.15 -0.04 -0.15 -0.04 0.88 0.80 1iwaA1 GLN 278 H 0.05 0.62 -0.01 -0.55 8.47 8.58 1iwaA1 GLN 278 HA 0.04 0.15 0.41 -0.75 4.36 4.21 1iwaA1 GLN 278 HB2 0.03 -0.01 0.19 -0.04 2.15 2.32 1iwaA1 GLN 278 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1iwaA1 GLN 278 HG2 0.07 0.14 0.13 -0.04 2.40 2.70 1iwaA1 GLN 278 HG3 0.05 -0.06 0.09 -0.04 2.39 2.44 1iwaA1 GLN 278 HE21 -0.03 0.44 0.10 -0.04 6.97 7.44 1iwaA1 GLN 278 HE22 0.06 0.10 0.11 -0.04 7.69 7.91 1iwaA1 THR 279 H 0.00 0.34 -0.45 -0.55 8.28 7.63 1iwaA1 THR 279 HA 0.06 0.06 0.44 -0.75 4.39 4.20 1iwaA1 THR 279 HB -0.10 0.09 0.16 -0.04 4.32 4.43 1iwaA1 THR 279 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 1iwaA1 MET 280 H -0.03 0.57 -0.11 -0.55 8.47 8.35 1iwaA1 MET 280 HA 0.07 -0.00 0.40 -0.75 4.52 4.23 1iwaA1 MET 280 HB2 -0.03 0.11 0.11 -0.04 2.15 2.31 1iwaA1 MET 280 HB3 -0.01 -0.05 -0.10 -0.04 2.03 1.82 1iwaA1 MET 280 HG2 -0.17 0.15 0.00 -0.04 2.63 2.57 1iwaA1 MET 280 HG3 -0.15 -0.10 -0.09 -0.04 2.56 2.18 1iwaA1 MET 280 HE3 -0.39 0.00 -0.09 -0.04 2.10 1.59 1iwaA1 ALA 281 H 0.06 0.60 -0.17 -0.55 8.40 8.34 1iwaA1 ALA 281 HA 0.08 -0.03 0.34 -0.75 4.34 3.97 1iwaA1 ALA 281 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40 1iwaA1 LYS 282 H 0.10 0.42 -0.26 -0.55 8.42 8.13 1iwaA1 LYS 282 HA 0.05 0.11 0.48 -0.75 4.32 4.20 1iwaA1 LYS 282 HB2 0.06 0.09 0.17 -0.04 1.87 2.14 1iwaA1 LYS 282 HB3 0.12 0.05 0.11 -0.04 1.79 2.03 1iwaA1 LYS 282 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.39 1iwaA1 LYS 282 HG3 0.02 0.04 0.08 -0.04 1.46 1.56 1iwaA1 LYS 282 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 1iwaA1 LYS 282 HD3 0.07 -0.04 -0.02 -0.04 1.68 1.65 1iwaA1 LYS 282 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1iwaA1 LYS 282 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.92 1iwaA1 TRP 283 H 0.33 0.36 -0.21 -0.55 7.97 7.90 1iwaA1 TRP 283 HA 0.07 0.01 0.38 -0.75 4.62 4.32 1iwaA1 TRP 283 HB2 0.23 -0.00 0.08 -0.04 3.23 3.50 1iwaA1 TRP 283 HB3 0.08 0.11 0.12 -0.04 3.23 3.51 1iwaA1 TRP 283 HD1 0.11 -0.03 -0.03 -0.04 7.22 7.23 1iwaA1 TRP 283 HE1 0.05 -0.02 -0.08 -0.04 10.20 10.11 1iwaA1 TRP 283 HE3 0.03 0.08 -0.34 -0.04 7.59 7.32 1iwaA1 TRP 283 HZ2 0.08 -0.02 -0.24 -0.04 7.44 7.21 1iwaA1 TRP 283 HZ3 0.02 -0.01 -0.19 -0.04 7.13 6.91 1iwaA1 TRP 283 HH2 0.06 0.09 -0.12 -0.04 7.19 7.18 1iwaA1 ALA 284 H 0.35 0.58 -0.21 -0.55 8.40 8.57 1iwaA1 ALA 284 HA 0.02 -0.02 0.27 -0.75 4.34 3.85 1iwaA1 ALA 284 HB3 0.16 0.08 -0.01 -0.04 1.41 1.60 1iwaA1 ARG 285 H 0.01 0.40 -0.24 -0.55 8.46 8.07 1iwaA1 ARG 285 HA -0.04 0.12 0.49 -0.75 4.34 4.15 1iwaA1 ARG 285 HB2 -0.01 0.04 0.20 -0.04 1.90 2.09 1iwaA1 ARG 285 HB3 -0.01 0.05 0.25 -0.04 1.80 2.05 1iwaA1 ARG 285 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.61 1iwaA1 ARG 285 HG3 -0.04 -0.05 -0.25 -0.04 1.67 1.29 1iwaA1 ARG 285 HD2 -0.02 -0.10 0.05 -0.04 3.22 3.11 1iwaA1 ARG 285 HD3 -0.03 -0.01 0.17 -0.04 3.22 3.31 1iwaA1 ASP 286 H -0.12 0.56 -0.04 -0.55 8.40 8.25 1iwaA1 ASP 286 HA -0.12 0.02 0.42 -0.75 4.63 4.20 1iwaA1 ASP 286 HB2 -0.24 0.08 0.11 -0.04 2.71 2.61 1iwaA1 ASP 286 HB3 -0.17 -0.09 0.09 -0.04 2.70 2.49 1iwaA1 ASN 287 H -0.39 0.23 -0.69 -0.55 8.53 7.14 1iwaA1 ASN 287 HA -0.32 0.18 0.95 -0.75 4.76 4.83 1iwaA1 ASN 287 HB2 -1.56 0.06 -0.03 -0.04 2.88 1.31 1iwaA1 ASN 287 HB3 -0.75 -0.05 0.09 -0.04 2.79 2.05 1iwaA1 ASN 287 HD21 -0.95 -0.13 -0.10 -0.04 7.03 5.81 1iwaA1 ASN 287 HD22 -2.23 0.33 -0.03 -0.04 7.74 5.76 1iwaA1 ASP 288 H -0.16 0.34 -0.11 -0.55 8.40 7.92 1iwaA1 ASP 288 HA -0.06 0.04 0.32 -0.75 4.63 4.17 1iwaA1 ASP 288 HB2 -0.06 0.10 0.01 -0.04 2.71 2.72 1iwaA1 ASP 288 HB3 -0.04 -0.05 0.13 -0.04 2.70 2.71 1iwaA1 MET 289 H -0.09 0.40 -0.14 -0.55 8.47 8.10 1iwaA1 MET 289 HA 0.03 0.27 0.82 -0.75 4.52 4.89 1iwaA1 MET 289 HB2 0.04 0.16 -0.21 -0.04 2.15 2.10 1iwaA1 MET 289 HB3 0.19 -0.14 -0.12 -0.04 2.03 1.93 1iwaA1 MET 289 HG2 0.49 -0.11 -0.21 -0.04 2.63 2.77 1iwaA1 MET 289 HG3 0.15 0.03 -0.20 -0.04 2.56 2.50 1iwaA1 MET 289 HE3 0.25 -0.01 -0.21 -0.04 2.10 2.09 1iwaA1 ILE 290 H 0.01 0.44 0.20 -0.55 8.25 8.35 1iwaA1 ILE 290 HA -0.05 0.07 0.67 -0.75 4.18 4.11 1iwaA1 ILE 290 HB -0.14 -0.07 0.18 -0.04 1.89 1.82 1iwaA1 ILE 290 HG12 0.01 -0.06 -0.06 -0.04 1.49 1.34 1iwaA1 ILE 290 HG13 0.02 0.20 0.04 -0.04 1.21 1.42 1iwaA1 ILE 290 HG23 -0.29 -0.04 -0.17 -0.04 0.93 0.38 1iwaA1 ILE 290 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.88 1iwaA1 LEU 291 H -0.11 0.11 0.13 -0.55 8.37 7.95 1iwaA1 LEU 291 HA -0.10 0.33 1.04 -0.75 4.35 4.86 1iwaA1 LEU 291 HB2 0.03 0.14 -0.12 -0.04 1.64 1.66 1iwaA1 LEU 291 HB3 -0.04 -0.11 0.22 -0.04 1.64 1.68 1iwaA1 LEU 291 HG -0.05 -0.11 -0.31 -0.04 1.64 1.13 1iwaA1 LEU 291 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.67 1iwaA1 LEU 291 HD23 0.03 0.04 -0.29 -0.04 0.89 0.63 1iwaA1 HIS 292 H -0.24 0.78 0.28 -0.55 8.41 8.69 1iwaA1 HIS 292 HA -0.31 0.00 0.66 -0.75 4.63 4.24 1iwaA1 HIS 292 HB2 -1.02 0.06 -0.08 -0.04 3.26 2.18 1iwaA1 HIS 292 HB3 -0.64 0.03 0.05 -0.04 3.20 2.60 1iwaA1 HIS 292 HD2 0.08 -0.10 -0.32 -0.04 6.97 6.59 1iwaA1 HIS 292 HE1 0.21 -0.04 -0.22 -0.04 7.75 7.66 1iwaA1 LEU 293 H -0.35 0.50 0.12 -0.55 8.37 8.09 1iwaA1 LEU 293 HA -0.11 0.16 0.96 -0.75 4.35 4.61 1iwaA1 LEU 293 HB2 -0.07 0.01 -0.06 -0.04 1.64 1.48 1iwaA1 LEU 293 HB3 -0.10 0.29 0.22 -0.04 1.64 2.01 1iwaA1 LEU 293 HG -0.03 -0.15 -0.55 -0.04 1.64 0.86 1iwaA1 LEU 293 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 1iwaA1 LEU 293 HD23 0.03 0.02 -0.11 -0.04 0.89 0.78 1iwaA1 HIS 294 H 0.03 0.83 0.37 -0.55 8.41 9.09 1iwaA1 HIS 294 HA -0.41 0.07 0.82 -0.75 4.63 4.36 1iwaA1 HIS 294 HB2 0.04 0.10 0.02 -0.04 3.26 3.38 1iwaA1 HIS 294 HB3 -0.06 0.02 0.26 -0.04 3.20 3.38 1iwaA1 HIS 294 HD2 -0.01 0.09 -0.02 -0.04 6.97 6.98 1iwaA1 HIS 294 HE1 -0.12 -0.01 -0.04 -0.04 7.75 7.54 1iwaA1 ARG 295 H -0.50 0.19 0.18 -0.55 8.46 7.78 1iwaA1 ARG 295 HA 0.00 0.15 0.27 -0.75 4.34 4.01 1iwaA1 ARG 295 HB2 -0.12 0.02 0.15 -0.04 1.90 1.91 1iwaA1 ARG 295 HB3 -0.11 0.18 0.15 -0.04 1.80 1.98 1iwaA1 ARG 295 HG2 -0.55 -0.11 0.01 -0.04 1.67 0.98 1iwaA1 ARG 295 HG3 -0.25 -0.13 -0.16 -0.04 1.67 1.09 1iwaA1 ARG 295 HD2 -0.16 0.00 -0.00 -0.04 3.22 3.02 1iwaA1 ARG 295 HD3 -0.23 -0.03 -0.05 -0.04 3.22 2.87 1iwaA1 ALA 296 H 0.52 0.13 -0.74 -0.55 8.40 7.77 1iwaA1 ALA 296 HA 0.14 -0.06 0.33 -0.75 4.34 3.99 1iwaA1 ALA 296 HB3 0.00 -0.04 0.09 -0.04 1.41 1.42 1iwaA1 GLY 297 H -0.01 0.07 0.14 -0.55 8.43 8.08 1iwaA1 GLY 297 HA2 -0.05 -0.00 0.34 -0.51 4.01 3.79 1iwaA1 GLY 297 HA3 -0.01 0.15 0.40 -0.51 4.01 4.03 1iwaA1 ASN 298 H -0.11 0.21 -0.18 -0.55 8.53 7.91 1iwaA1 ASN 298 HA -0.42 0.17 0.47 -0.75 4.76 4.23 1iwaA1 ASN 298 HB2 -0.05 0.21 0.13 -0.04 2.88 3.13 1iwaA1 ASN 298 HB3 -0.23 -0.15 0.11 -0.04 2.79 2.49 1iwaA1 ASN 298 HD21 0.37 0.01 -0.05 -0.04 7.03 7.32 1iwaA1 ASN 298 HD22 0.27 0.04 0.01 -0.04 7.74 8.02 1iwaA1 SER 299 H -0.23 0.09 -0.02 -0.55 8.46 7.76 1iwaA1 SER 299 HA -0.23 0.05 0.36 -0.75 4.49 3.92 1iwaA1 SER 299 HB2 -0.13 0.00 -0.02 -0.04 3.95 3.77 1iwaA1 SER 299 HB3 -0.11 0.06 0.06 -0.04 3.93 3.90 1iwaA1 THR 300 H -0.24 0.10 -0.93 -0.55 8.28 6.66 1iwaA1 THR 300 HA -0.05 0.03 0.35 -0.75 4.39 3.96 1iwaA1 THR 300 HB -0.09 0.49 0.11 -0.04 4.32 4.78 1iwaA1 THR 300 HG23 0.10 0.00 -0.12 -0.04 1.22 1.16 1iwaA1 TYR 301 H -0.62 0.44 -0.20 -0.55 8.29 7.35 1iwaA1 TYR 301 HA 0.03 0.21 0.89 -0.75 4.56 4.94 1iwaA1 TYR 301 HB2 -0.04 -0.06 0.18 -0.04 3.06 3.10 1iwaA1 TYR 301 HB3 -0.00 0.03 -0.09 -0.04 2.98 2.87 1iwaA1 TYR 301 HD2 0.00 0.00 -0.20 -0.04 7.15 6.91 1iwaA1 TYR 301 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 1iwaA1 SER 302 H -0.27 0.00 0.08 -0.55 8.46 7.72 1iwaA1 SER 302 HA 0.12 0.44 1.11 -0.75 4.49 5.40 1iwaA1 SER 302 HB2 0.05 -0.15 0.19 -0.04 3.95 4.01 1iwaA1 SER 302 HB3 -0.06 0.04 -0.02 -0.04 3.93 3.85 1iwaA1 ARG 303 H -0.04 0.24 0.06 -0.55 8.46 8.17 1iwaA1 ARG 303 HA -0.00 0.01 0.53 -0.75 4.34 4.13 1iwaA1 ARG 303 HB2 -0.05 -0.05 0.16 -0.04 1.90 1.92 1iwaA1 ARG 303 HB3 -0.01 0.06 0.12 -0.04 1.80 1.93 1iwaA1 ARG 303 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.60 1iwaA1 ARG 303 HG3 0.00 0.01 -0.19 -0.04 1.67 1.46 1iwaA1 ARG 303 HD2 -0.01 -0.01 0.10 -0.04 3.22 3.26 1iwaA1 ARG 303 HD3 -0.05 -0.06 0.05 -0.04 3.22 3.12 1iwaA1 GLN 304 H 0.06 0.11 -0.07 -0.55 8.47 8.02 1iwaA1 GLN 304 HA 0.05 0.08 0.54 -0.75 4.36 4.28 1iwaA1 GLN 304 HB2 0.11 0.18 0.05 -0.04 2.15 2.45 1iwaA1 GLN 304 HB3 0.08 -0.14 0.07 -0.04 2.02 2.00 1iwaA1 GLN 304 HG2 0.05 0.01 0.02 -0.04 2.40 2.44 1iwaA1 GLN 304 HG3 0.06 0.04 0.01 -0.04 2.39 2.46 1iwaA1 GLN 304 HE21 0.01 0.01 -0.09 -0.04 6.97 6.86 1iwaA1 GLN 304 HE22 0.02 0.01 -0.06 -0.04 7.69 7.61 1iwaA1 LYS 305 H 0.07 0.09 0.13 -0.55 8.42 8.15 1iwaA1 LYS 305 HA 0.10 0.21 0.58 -0.75 4.32 4.46 1iwaA1 LYS 305 HB2 0.07 0.14 0.10 -0.04 1.87 2.14 1iwaA1 LYS 305 HB3 0.06 -0.04 0.07 -0.04 1.79 1.84 1iwaA1 LYS 305 HG2 0.08 -0.01 -0.13 -0.04 1.46 1.36 1iwaA1 LYS 305 HG3 0.11 0.02 0.04 -0.04 1.46 1.59 1iwaA1 LYS 305 HD2 0.07 -0.05 0.06 -0.04 1.69 1.73 1iwaA1 LYS 305 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 1iwaA1 LYS 305 HE2 0.08 -0.05 -0.12 -0.04 2.99 2.86 1iwaA1 LYS 305 HE3 0.13 0.08 -0.09 -0.04 2.99 3.07 1iwaA1 ASN 306 H 0.09 -0.02 -0.04 -0.55 8.53 8.02 1iwaA1 ASN 306 HA 0.08 0.16 0.47 -0.75 4.76 4.72 1iwaA1 ASN 306 HB2 0.08 0.05 -0.02 -0.04 2.88 2.94 1iwaA1 ASN 306 HB3 0.05 -0.04 0.01 -0.04 2.79 2.77 1iwaA1 ASN 306 HD21 0.06 -0.00 -0.07 -0.04 7.03 6.98 1iwaA1 ASN 306 HD22 0.06 0.04 -0.12 -0.04 7.74 7.69 1iwaA1 HIS 307 H 0.18 0.08 -0.32 -0.55 8.41 7.80 1iwaA1 HIS 307 HA 0.17 0.38 0.57 -0.75 4.63 5.00 1iwaA1 HIS 307 HB2 0.10 -0.01 -0.25 -0.04 3.26 3.06 1iwaA1 HIS 307 HB3 0.11 -0.09 -0.03 -0.04 3.20 3.14 1iwaA1 HIS 307 HD2 0.13 -0.07 -0.06 -0.04 6.97 6.92 1iwaA1 HIS 307 HE1 0.31 0.14 0.16 -0.04 7.75 8.31 1iwaA1 GLY 308 H -0.35 0.58 0.42 -0.55 8.43 8.53 1iwaA1 GLY 308 HA2 -0.13 -0.05 0.39 -0.51 4.01 3.71 1iwaA1 GLY 308 HA3 0.08 0.39 1.10 -0.51 4.01 5.07 1iwaA1 MET 309 H 0.19 0.76 0.31 -0.55 8.47 9.18 1iwaA1 MET 309 HA 0.02 0.17 0.90 -0.75 4.52 4.86 1iwaA1 MET 309 HB2 -0.09 -0.06 -0.01 -0.04 2.15 1.94 1iwaA1 MET 309 HB3 -0.18 -0.01 -0.01 -0.04 2.03 1.78 1iwaA1 MET 309 HG2 -0.12 0.05 -0.06 -0.04 2.63 2.46 1iwaA1 MET 309 HG3 -0.32 -0.04 -0.32 -0.04 2.56 1.84 1iwaA1 MET 309 HE3 -0.71 -0.01 -0.07 -0.04 2.10 1.27 1iwaA1 ASN 310 H -0.01 0.67 0.27 -0.55 8.53 8.91 1iwaA1 ASN 310 HA 0.12 0.14 0.62 -0.75 4.76 4.89 1iwaA1 ASN 310 HB2 0.09 0.08 0.20 -0.04 2.88 3.21 1iwaA1 ASN 310 HB3 0.03 0.09 0.23 -0.04 2.79 3.09 1iwaA1 ASN 310 HD21 0.24 0.00 0.03 -0.04 7.03 7.27 1iwaA1 ASN 310 HD22 0.17 0.06 0.04 -0.04 7.74 7.97 1iwaA1 PHE 311 H 0.14 0.25 0.22 -0.55 8.34 8.39 1iwaA1 PHE 311 HA -0.18 0.03 0.32 -0.75 4.62 4.04 1iwaA1 PHE 311 HB2 -0.30 0.03 0.12 -0.04 3.15 2.95 1iwaA1 PHE 311 HB3 -1.12 0.06 0.07 -0.04 3.06 2.03 1iwaA1 PHE 311 HD2 -0.92 0.02 -0.03 -0.04 7.28 6.31 1iwaA1 PHE 311 HE2 -0.17 0.01 -0.00 -0.04 7.38 7.18 1iwaA1 PHE 311 HZ -0.14 0.16 -0.02 -0.04 7.32 7.28 1iwaA1 ARG 312 H -0.01 0.17 -0.31 -0.55 8.46 7.76 1iwaA1 ARG 312 HA -0.31 0.09 0.41 -0.75 4.34 3.78 1iwaA1 ARG 312 HB2 0.11 0.04 0.01 -0.04 1.90 2.02 1iwaA1 ARG 312 HB3 0.54 0.04 0.01 -0.04 1.80 2.35 1iwaA1 ARG 312 HG2 0.23 -0.08 0.01 -0.04 1.67 1.79 1iwaA1 ARG 312 HG3 0.01 0.03 -0.09 -0.04 1.67 1.58 1iwaA1 ARG 312 HD2 0.10 -0.11 -0.07 -0.04 3.22 3.10 1iwaA1 ARG 312 HD3 0.17 -0.03 -0.17 -0.04 3.22 3.15 1iwaA1 VAL 313 H -0.29 0.57 -0.32 -0.55 8.24 7.65 1iwaA1 VAL 313 HA -0.49 0.06 0.46 -0.75 4.13 3.41 1iwaA1 VAL 313 HB -0.51 0.27 0.05 -0.04 2.12 1.89 1iwaA1 VAL 313 HG13 -1.53 -0.01 -0.23 -0.04 0.97 -0.84 1iwaA1 VAL 313 HG23 -0.28 0.01 -0.26 -0.04 0.95 0.38 1iwaA1 ILE 314 H -0.50 0.25 -0.15 -0.55 8.25 7.29 1iwaA1 ILE 314 HA -0.32 0.00 0.35 -0.75 4.18 3.45 1iwaA1 ILE 314 HB -0.29 0.11 0.13 -0.04 1.89 1.79 1iwaA1 ILE 314 HG12 0.40 -0.02 -0.04 -0.04 1.49 1.79 1iwaA1 ILE 314 HG13 0.17 -0.03 -0.03 -0.04 1.21 1.28 1iwaA1 ILE 314 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 1iwaA1 ILE 314 HD13 -0.12 -0.00 -0.17 -0.04 0.88 0.56 1iwaA1 CYS 315 H -0.67 0.43 -0.33 -0.55 8.50 7.38 1iwaA1 CYS 315 HA -0.38 -0.00 0.33 -0.75 4.58 3.77 1iwaA1 CYS 315 HB2 -0.32 0.12 0.12 -0.04 2.97 2.85 1iwaA1 CYS 315 HB3 -0.19 0.08 -0.11 -0.04 2.97 2.71 1iwaA1 LYS 316 H -0.24 0.34 -0.34 -0.55 8.42 7.63 1iwaA1 LYS 316 HA 0.37 0.17 0.42 -0.75 4.32 4.53 1iwaA1 LYS 316 HB2 -0.23 0.05 0.16 -0.04 1.87 1.81 1iwaA1 LYS 316 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.71 1iwaA1 LYS 316 HG2 0.18 0.05 0.03 -0.04 1.46 1.68 1iwaA1 LYS 316 HG3 -0.09 0.33 0.17 -0.04 1.46 1.84 1iwaA1 LYS 316 HD2 -0.16 -0.12 0.04 -0.04 1.69 1.42 1iwaA1 LYS 316 HD3 -0.25 -0.01 0.01 -0.04 1.68 1.39 1iwaA1 LYS 316 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 1iwaA1 LYS 316 HE3 -0.02 -0.07 0.00 -0.04 2.99 2.86 1iwaA1 TRP 317 H -0.16 0.53 -0.11 -0.55 7.97 7.69 1iwaA1 TRP 317 HA -0.19 0.04 0.36 -0.75 4.62 4.07 1iwaA1 TRP 317 HB2 -0.22 0.04 0.10 -0.04 3.23 3.12 1iwaA1 TRP 317 HB3 -0.33 -0.10 -0.03 -0.04 3.23 2.73 1iwaA1 TRP 317 HD1 -0.20 0.00 -0.11 -0.04 7.22 6.87 1iwaA1 TRP 317 HE1 -0.18 0.01 -0.10 -0.04 10.20 9.89 1iwaA1 TRP 317 HE3 -0.27 -0.03 -0.08 -0.04 7.59 7.16 1iwaA1 TRP 317 HZ2 -0.11 0.02 -0.12 -0.04 7.44 7.19 1iwaA1 TRP 317 HZ3 -0.08 -0.01 -0.09 -0.04 7.13 6.91 1iwaA1 TRP 317 HH2 -0.10 0.03 -0.09 -0.04 7.19 6.98 1iwaA1 MET 318 H 0.03 0.68 -0.19 -0.55 8.47 8.44 1iwaA1 MET 318 HA 0.03 -0.05 0.45 -0.75 4.52 4.19 1iwaA1 MET 318 HB2 -0.05 0.17 0.04 -0.04 2.15 2.27 1iwaA1 MET 318 HB3 -0.01 -0.08 -0.03 -0.04 2.03 1.88 1iwaA1 MET 318 HG2 0.07 0.15 0.03 -0.04 2.63 2.84 1iwaA1 MET 318 HG3 0.06 -0.07 -0.07 -0.04 2.56 2.44 1iwaA1 MET 318 HE3 -0.01 -0.01 -0.23 -0.04 2.10 1.81 1iwaA1 ARG 319 H -0.02 0.48 -0.32 -0.55 8.46 8.05 1iwaA1 ARG 319 HA -0.14 0.04 0.44 -0.75 4.34 3.92 1iwaA1 ARG 319 HB2 -0.26 0.08 0.12 -0.04 1.90 1.80 1iwaA1 ARG 319 HB3 -0.35 0.05 0.06 -0.04 1.80 1.51 1iwaA1 ARG 319 HG2 -0.40 -0.06 0.05 -0.04 1.67 1.22 1iwaA1 ARG 319 HG3 -0.45 -0.08 0.10 -0.04 1.67 1.20 1iwaA1 ARG 319 HD2 -2.59 -0.10 -0.05 -0.04 3.22 0.44 1iwaA1 ARG 319 HD3 -0.98 0.26 -0.02 -0.04 3.22 2.43 1iwaA1 MET 320 H 0.06 0.41 -0.25 -0.55 8.47 8.15 1iwaA1 MET 320 HA 0.05 0.09 0.38 -0.75 4.52 4.29 1iwaA1 MET 320 HB2 -0.15 0.10 0.19 -0.04 2.15 2.25 1iwaA1 MET 320 HB3 -0.72 -0.10 -0.04 -0.04 2.03 1.13 1iwaA1 MET 320 HG2 -0.14 -0.00 -0.01 -0.04 2.63 2.44 1iwaA1 MET 320 HG3 0.28 0.21 0.06 -0.04 2.56 3.07 1iwaA1 MET 320 HE3 -0.95 -0.02 -0.12 -0.04 2.10 0.97 1iwaA1 ALA 321 H 0.02 0.61 -0.07 -0.55 8.40 8.42 1iwaA1 ALA 321 HA 0.12 -0.06 0.33 -0.75 4.34 3.98 1iwaA1 ALA 321 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 1iwaA1 GLY 322 H 0.00 0.36 -0.36 -0.55 8.43 7.89 1iwaA1 GLY 322 HA2 -0.00 0.11 -0.83 -0.51 4.01 2.78 1iwaA1 GLY 322 HA3 0.02 0.21 0.80 -0.51 4.01 4.53 1iwaA1 VAL 323 H -0.02 0.26 0.07 -0.55 8.24 8.00 1iwaA1 VAL 323 HA -0.03 0.03 0.52 -0.75 4.13 3.90 1iwaA1 VAL 323 HB -0.03 0.11 0.03 -0.04 2.12 2.19 1iwaA1 VAL 323 HG13 -0.06 -0.06 -0.10 -0.04 0.97 0.70 1iwaA1 VAL 323 HG23 -0.01 -0.04 -0.10 -0.04 0.95 0.76 1iwaA1 ASP 324 H -0.07 0.50 0.38 -0.55 8.40 8.66 1iwaA1 ASP 324 HA -0.01 0.20 0.88 -0.75 4.63 4.95 1iwaA1 ASP 324 HB2 -0.17 -0.02 0.09 -0.04 2.71 2.57 1iwaA1 ASP 324 HB3 0.01 0.04 0.01 -0.04 2.70 2.71 1iwaA1 HIS 325 H -0.05 0.27 0.29 -0.55 8.41 8.38 1iwaA1 HIS 325 HA -0.06 0.45 0.92 -0.75 4.63 5.18 1iwaA1 HIS 325 HB2 -0.12 -0.26 0.02 -0.04 3.26 2.85 1iwaA1 HIS 325 HB3 0.05 -0.00 -0.06 -0.04 3.20 3.14 1iwaA1 HIS 325 HD2 -0.03 0.16 -0.69 -0.04 6.97 6.36 1iwaA1 HIS 325 HE1 -0.24 0.04 -0.21 -0.04 7.75 7.30 1iwaA1 ILE 326 H -0.01 0.49 0.06 -0.55 8.25 8.24 1iwaA1 ILE 326 HA -0.06 0.22 0.59 -0.75 4.18 4.17 1iwaA1 ILE 326 HB -0.03 0.11 -0.21 -0.04 1.89 1.72 1iwaA1 ILE 326 HG12 0.21 0.21 -0.18 -0.04 1.49 1.69 1iwaA1 ILE 326 HG13 0.04 -0.12 0.03 -0.04 1.21 1.12 1iwaA1 ILE 326 HG23 -0.04 0.02 -0.24 -0.04 0.93 0.62 1iwaA1 ILE 326 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.74 1iwaA1 HIS 327 H 0.18 0.13 0.22 -0.55 8.41 8.40 1iwaA1 HIS 327 HA -0.05 0.12 0.58 -0.75 4.63 4.53 1iwaA1 HIS 327 HB2 -0.21 -0.14 0.21 -0.04 3.26 3.08 1iwaA1 HIS 327 HB3 -0.17 0.01 0.09 -0.04 3.20 3.10 1iwaA1 HIS 327 HD2 -0.09 0.14 0.03 -0.04 6.97 7.00 1iwaA1 HIS 327 HE1 0.05 -0.02 -0.08 -0.04 7.75 7.65 1iwaA1 ALA 328 H -0.02 0.70 0.49 -0.55 8.40 9.02 1iwaA1 ALA 328 HA 0.06 0.14 0.88 -0.75 4.34 4.67 1iwaA1 ALA 328 HB3 -0.08 0.03 0.02 -0.04 1.41 1.35 1iwaA1 GLY 329 H 0.01 -0.01 0.19 -0.55 8.43 8.06 1iwaA1 GLY 329 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1iwaA1 GLY 329 HA3 0.12 0.27 0.85 -0.51 4.01 4.74 1iwaA1 THR 330 H -0.02 0.27 -0.06 -0.55 8.28 7.92 1iwaA1 THR 330 HA -0.01 0.23 0.75 -0.75 4.39 4.62 1iwaA1 THR 330 HB -0.07 0.05 -0.05 -0.04 4.32 4.21 1iwaA1 THR 330 HG23 -0.08 -0.02 -0.38 -0.04 1.22 0.70 1iwaA1 VAL 331 H -0.08 0.24 -0.15 -0.55 8.24 7.70 1iwaA1 VAL 331 HA -0.13 0.17 0.29 -0.75 4.13 3.71 1iwaA1 VAL 331 HB -0.32 -0.03 -0.01 -0.04 2.12 1.72 1iwaA1 VAL 331 HG13 -0.68 0.03 -0.02 -0.04 0.97 0.26 1iwaA1 VAL 331 HG23 -0.31 0.01 -0.07 -0.04 0.95 0.53 1iwaA1 VAL 332 H -0.01 -0.09 -0.56 -0.55 8.24 7.02 1iwaA1 VAL 332 HA 0.04 0.28 1.02 -0.75 4.13 4.73 1iwaA1 VAL 332 HB 0.08 0.03 0.18 -0.04 2.12 2.37 1iwaA1 VAL 332 HG13 0.14 -0.02 -0.12 -0.04 0.97 0.93 1iwaA1 VAL 332 HG23 0.03 -0.03 -0.14 -0.04 0.95 0.77 1iwaA1 GLY 333 H -0.03 0.97 0.06 -0.55 8.43 8.89 1iwaA1 GLY 333 HA2 0.00 0.14 0.45 -0.51 4.01 4.10 1iwaA1 GLY 333 HA3 -0.10 -0.09 0.37 -0.51 4.01 3.68 1iwaA1 LYS 334 H -0.33 0.42 0.11 -0.55 8.42 8.07 1iwaA1 LYS 334 HA -0.80 0.27 0.77 -0.75 4.32 3.80 1iwaA1 LYS 334 HB2 -0.58 -0.00 0.07 -0.04 1.87 1.31 1iwaA1 LYS 334 HB3 -1.18 0.06 -0.04 -0.04 1.79 0.59 1iwaA1 LYS 334 HG2 -0.28 -0.13 -0.57 -0.04 1.46 0.43 1iwaA1 LYS 334 HG3 -0.24 0.01 -0.29 -0.04 1.46 0.90 1iwaA1 LYS 334 HD2 -0.18 0.07 -0.05 -0.04 1.69 1.48 1iwaA1 LYS 334 HD3 -0.21 0.01 -0.06 -0.04 1.68 1.38 1iwaA1 LYS 334 HE2 -0.11 -0.25 -0.00 -0.04 2.99 2.59 1iwaA1 LYS 334 HE3 -0.10 0.04 -0.06 -0.04 2.99 2.83 1iwaA1 LEU 335 H -0.17 0.08 -0.08 -0.55 8.37 7.66 1iwaA1 LEU 335 HA -0.13 0.18 0.89 -0.75 4.35 4.53 1iwaA1 LEU 335 HB2 -0.10 -0.01 0.06 -0.04 1.64 1.54 1iwaA1 LEU 335 HB3 -0.11 0.02 0.04 -0.04 1.64 1.56 1iwaA1 LEU 335 HG -0.10 -0.04 0.01 -0.04 1.64 1.47 1iwaA1 LEU 335 HD13 -0.11 0.03 -0.10 -0.04 0.93 0.71 1iwaA1 LEU 335 HD23 -0.12 -0.00 0.01 -0.04 0.89 0.73 1iwaA1 GLU 336 H -0.08 0.05 0.09 -0.55 8.60 8.11 1iwaA1 GLU 336 HA -0.02 0.08 0.28 -0.75 4.29 3.87 1iwaA1 GLU 336 HB2 -0.04 0.04 0.12 -0.04 2.09 2.17 1iwaA1 GLU 336 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.94 1iwaA1 GLU 336 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 1iwaA1 GLU 336 HG3 0.01 0.03 -0.19 -0.04 2.34 2.14 1iwaA1 GLY 337 H -0.01 0.12 -0.00 -0.55 8.43 7.99 1iwaA1 GLY 337 HA2 0.03 0.02 0.40 -0.51 4.01 3.95 1iwaA1 GLY 337 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 1iwaA1 ASP 338 H -0.02 0.15 0.14 -0.55 8.40 8.13 1iwaA1 ASP 338 HA -0.07 0.20 0.64 -0.75 4.63 4.65 1iwaA1 ASP 338 HB2 -0.02 0.05 0.16 -0.04 2.71 2.86 1iwaA1 ASP 338 HB3 -0.06 -0.01 0.22 -0.04 2.70 2.81 1iwaA1 PRO 339 HA -0.31 0.08 0.40 -0.51 4.44 4.10 1iwaA1 PRO 339 HB2 -0.11 0.07 0.05 -0.04 2.28 2.25 1iwaA1 PRO 339 HB3 -0.54 0.08 0.15 -0.04 2.02 1.67 1iwaA1 PRO 339 HG2 -0.07 -0.14 0.17 -0.04 2.03 1.94 1iwaA1 PRO 339 HG3 -0.08 0.11 0.13 -0.04 2.03 2.16 1iwaA1 PRO 339 HD2 -0.08 0.04 0.31 -0.04 3.68 3.90 1iwaA1 PRO 339 HD3 -0.17 0.29 0.31 -0.04 3.65 4.04 1iwaA1 ILE 340 H -0.08 0.12 -0.01 -0.55 8.25 7.73 1iwaA1 ILE 340 HA -0.08 0.13 0.48 -0.75 4.18 3.96 1iwaA1 ILE 340 HB -0.05 0.02 0.04 -0.04 1.89 1.85 1iwaA1 ILE 340 HG12 -0.02 0.06 -0.00 -0.04 1.49 1.49 1iwaA1 ILE 340 HG13 -0.02 -0.07 0.06 -0.04 1.21 1.13 1iwaA1 ILE 340 HG23 -0.05 0.01 -0.22 -0.04 0.93 0.62 1iwaA1 ILE 340 HD13 -0.01 0.00 -0.00 -0.04 0.88 0.83 1iwaA1 ILE 341 H -0.13 0.01 -0.18 -0.55 8.25 7.40 1iwaA1 ILE 341 HA -0.23 0.31 0.55 -0.75 4.18 4.05 1iwaA1 ILE 341 HB -0.16 -0.07 0.15 -0.04 1.89 1.77 1iwaA1 ILE 341 HG12 -0.06 -0.16 0.01 -0.04 1.49 1.24 1iwaA1 ILE 341 HG13 -0.02 0.19 -0.04 -0.04 1.21 1.30 1iwaA1 ILE 341 HG23 -0.33 0.02 -0.06 -0.04 0.93 0.52 1iwaA1 ILE 341 HD13 -0.02 0.04 -0.20 -0.04 0.88 0.66 1iwaA1 THR 342 H -0.24 0.67 -0.12 -0.55 8.28 8.04 1iwaA1 THR 342 HA -0.37 0.00 0.41 -0.75 4.39 3.67 1iwaA1 THR 342 HB -0.16 0.14 0.07 -0.04 4.32 4.32 1iwaA1 THR 342 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12 1iwaA1 ARG 343 H -0.16 0.51 -0.08 -0.55 8.46 8.18 1iwaA1 ARG 343 HA -0.08 0.07 0.38 -0.75 4.34 3.97 1iwaA1 ARG 343 HB2 -0.09 0.06 0.16 -0.04 1.90 1.99 1iwaA1 ARG 343 HB3 -0.08 0.08 0.16 -0.04 1.80 1.92 1iwaA1 ARG 343 HG2 -0.00 -0.06 -0.06 -0.04 1.67 1.50 1iwaA1 ARG 343 HG3 -0.05 0.09 0.06 -0.04 1.67 1.73 1iwaA1 ARG 343 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1iwaA1 ARG 343 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1iwaA1 GLY 344 H -0.17 0.40 -0.36 -0.55 8.43 7.76 1iwaA1 GLY 344 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 1iwaA1 GLY 344 HA3 -0.09 0.10 0.30 -0.51 4.01 3.82 1iwaA1 PHE 345 H -0.19 0.39 -0.15 -0.55 8.34 7.84 1iwaA1 PHE 345 HA 0.05 -0.06 0.42 -0.75 4.62 4.28 1iwaA1 PHE 345 HB2 0.28 0.20 0.25 -0.04 3.15 3.83 1iwaA1 PHE 345 HB3 0.20 -0.06 0.04 -0.04 3.06 3.19 1iwaA1 PHE 345 HD2 0.15 0.07 0.02 -0.04 7.28 7.47 1iwaA1 PHE 345 HE2 0.09 -0.07 -0.02 -0.04 7.38 7.34 1iwaA1 PHE 345 HZ 0.13 -0.03 0.01 -0.04 7.32 7.40 1iwaA1 TYR 346 H 0.53 0.51 0.02 -0.55 8.29 8.79 1iwaA1 TYR 346 HA 0.09 -0.01 0.38 -0.75 4.56 4.26 1iwaA1 TYR 346 HB2 0.04 0.09 0.19 -0.04 3.06 3.34 1iwaA1 TYR 346 HB3 0.04 0.01 0.04 -0.04 2.98 3.03 1iwaA1 TYR 346 HD2 0.08 0.12 0.05 -0.04 7.15 7.36 1iwaA1 TYR 346 HE2 0.05 0.03 -0.18 -0.04 6.85 6.71 1iwaA1 LYS 347 H 0.17 0.60 -0.23 -0.55 8.42 8.42 1iwaA1 LYS 347 HA 0.10 -0.03 0.52 -0.75 4.32 4.16 1iwaA1 LYS 347 HB2 0.09 0.14 0.20 -0.04 1.87 2.26 1iwaA1 LYS 347 HB3 0.09 -0.07 0.04 -0.04 1.79 1.82 1iwaA1 LYS 347 HG2 0.06 -0.04 0.07 -0.04 1.46 1.51 1iwaA1 LYS 347 HG3 0.06 0.14 0.02 -0.04 1.46 1.64 1iwaA1 LYS 347 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 1iwaA1 LYS 347 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 1iwaA1 LYS 347 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1iwaA1 LYS 347 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1iwaA1 THR 348 H 0.16 0.55 -0.03 -0.55 8.28 8.41 1iwaA1 THR 348 HA 0.31 -0.01 0.34 -0.75 4.39 4.29 1iwaA1 THR 348 HB 0.12 0.07 0.13 -0.04 4.32 4.60 1iwaA1 THR 348 HG23 0.26 0.00 -0.06 -0.04 1.22 1.38 1iwaA1 LEU 349 H 0.03 0.33 -0.35 -0.55 8.37 7.83 1iwaA1 LEU 349 HA -0.20 0.10 0.67 -0.75 4.35 4.16 1iwaA1 LEU 349 HB2 -0.11 0.09 0.08 -0.04 1.64 1.67 1iwaA1 LEU 349 HB3 -0.14 -0.00 0.01 -0.04 1.64 1.46 1iwaA1 LEU 349 HG -0.07 0.06 -0.08 -0.04 1.64 1.52 1iwaA1 LEU 349 HD13 -0.13 -0.04 -0.16 -0.04 0.93 0.55 1iwaA1 LEU 349 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.57 1iwaA1 LEU 350 H -0.01 0.27 -0.02 -0.55 8.37 8.07 1iwaA1 LEU 350 HA -0.10 0.13 1.09 -0.75 4.35 4.72 1iwaA1 LEU 350 HB2 0.03 0.04 0.20 -0.04 1.64 1.87 1iwaA1 LEU 350 HB3 0.01 -0.11 -0.00 -0.04 1.64 1.49 1iwaA1 LEU 350 HG 0.03 -0.12 0.07 -0.04 1.64 1.58 1iwaA1 LEU 350 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 1iwaA1 LEU 350 HD23 0.01 0.01 0.08 -0.04 0.89 0.94 1iwaA1 LEU 351 H 0.05 0.34 0.22 -0.55 8.37 8.44 1iwaA1 LEU 351 HA 0.05 0.00 0.45 -0.75 4.35 4.10 1iwaA1 LEU 351 HB2 0.14 0.21 0.17 -0.04 1.64 2.11 1iwaA1 LEU 351 HB3 0.13 0.07 0.08 -0.04 1.64 1.89 1iwaA1 LEU 351 HG 0.06 -0.06 0.13 -0.04 1.64 1.74 1iwaA1 LEU 351 HD13 0.06 -0.01 0.10 -0.04 0.93 1.03 1iwaA1 LEU 351 HD23 0.07 -0.01 0.11 -0.04 0.89 1.02 1iwaA1 PRO 352 HA 0.16 0.22 0.62 -0.51 4.44 4.92 1iwaA1 PRO 352 HB2 0.09 -0.08 0.06 -0.04 2.28 2.30 1iwaA1 PRO 352 HB3 0.06 0.10 0.10 -0.04 2.02 2.24 1iwaA1 PRO 352 HG2 0.07 -0.03 0.09 -0.04 2.03 2.13 1iwaA1 PRO 352 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 1iwaA1 PRO 352 HD2 0.07 0.06 0.29 -0.04 3.68 4.05 1iwaA1 PRO 352 HD3 0.04 0.20 0.20 -0.04 3.65 4.05 1iwaA1 LYS 353 H 0.14 0.25 0.03 -0.55 8.42 8.28 1iwaA1 LYS 353 HA 0.10 0.07 0.84 -0.75 4.32 4.58 1iwaA1 LYS 353 HB2 0.07 -0.02 -0.12 -0.04 1.87 1.76 1iwaA1 LYS 353 HB3 0.06 -0.00 0.02 -0.04 1.79 1.83 1iwaA1 LYS 353 HG2 0.03 0.05 -0.18 -0.04 1.46 1.32 1iwaA1 LYS 353 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.39 1iwaA1 LYS 353 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 1iwaA1 LYS 353 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 1iwaA1 LYS 353 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 1iwaA1 LYS 353 HE3 0.02 0.01 -0.08 -0.04 2.99 2.89 1iwaA1 LEU 354 H 0.01 0.44 0.10 -0.55 8.37 8.37 1iwaA1 LEU 354 HA 0.08 0.19 0.93 -0.75 4.35 4.80 1iwaA1 LEU 354 HB2 -0.06 0.32 0.15 -0.04 1.64 2.01 1iwaA1 LEU 354 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.52 1iwaA1 LEU 354 HG 0.09 -0.07 -0.04 -0.04 1.64 1.58 1iwaA1 LEU 354 HD13 0.29 0.05 -0.25 -0.04 0.93 0.97 1iwaA1 LEU 354 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 1iwaA1 GLU 355 H 0.03 0.24 0.11 -0.55 8.60 8.44 1iwaA1 GLU 355 HA 0.00 0.08 1.10 -0.75 4.29 4.72 1iwaA1 GLU 355 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 1iwaA1 GLU 355 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.97 1iwaA1 GLU 355 HG2 0.01 0.02 -0.20 -0.04 2.34 2.13 1iwaA1 GLU 355 HG3 0.02 0.01 -0.28 -0.04 2.34 2.05 1iwaA1 ARG 356 H -0.01 0.05 -0.05 -0.55 8.46 7.89 1iwaA1 ARG 356 HA -0.08 0.11 0.04 -0.75 4.34 3.66 1iwaA1 ARG 356 HB2 -0.03 -0.06 -0.18 -0.04 1.90 1.59 1iwaA1 ARG 356 HB3 -0.07 -0.03 -0.04 -0.04 1.80 1.62 1iwaA1 ARG 356 HG2 -0.18 -0.09 -0.19 -0.04 1.67 1.16 1iwaA1 ARG 356 HG3 -0.18 0.05 -0.24 -0.04 1.67 1.25 1iwaA1 ARG 356 HD2 -0.04 -0.03 -0.11 -0.04 3.22 3.00 1iwaA1 ARG 356 HD3 -0.07 -0.04 -0.08 -0.04 3.22 2.98 1iwaA1 ASN 357 H -0.22 0.70 0.13 -0.55 8.53 8.60 1iwaA1 ASN 357 HA -0.15 0.05 0.54 -0.75 4.76 4.44 1iwaA1 ASN 357 HB2 -0.07 0.33 -0.13 -0.04 2.88 2.96 1iwaA1 ASN 357 HB3 -0.10 -0.07 0.16 -0.04 2.79 2.73 1iwaA1 ASN 357 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.95 1iwaA1 ASN 357 HD22 -0.05 0.13 0.03 -0.04 7.74 7.82 1iwaA1 LEU 358 H -0.32 0.24 0.08 -0.55 8.37 7.82 1iwaA1 LEU 358 HA -0.72 0.07 0.27 -0.75 4.35 3.22 1iwaA1 LEU 358 HB2 -0.45 0.04 0.09 -0.04 1.64 1.28 1iwaA1 LEU 358 HB3 -1.14 0.00 0.02 -0.04 1.64 0.48 1iwaA1 LEU 358 HG -1.20 0.06 -0.01 -0.04 1.64 0.45 1iwaA1 LEU 358 HD13 -1.35 0.01 -0.12 -0.04 0.93 -0.57 1iwaA1 LEU 358 HD23 -0.41 -0.01 -0.02 -0.04 0.89 0.40 1iwaA1 GLN 359 H -0.12 0.07 -0.25 -0.55 8.47 7.62 1iwaA1 GLN 359 HA 0.02 0.10 0.44 -0.75 4.36 4.17 1iwaA1 GLN 359 HB2 -0.04 -0.01 0.02 -0.04 2.15 2.08 1iwaA1 GLN 359 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.95 1iwaA1 GLN 359 HG2 0.03 0.48 0.20 -0.04 2.40 3.08 1iwaA1 GLN 359 HG3 -0.03 -0.13 0.07 -0.04 2.39 2.26 1iwaA1 GLN 359 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 1iwaA1 GLN 359 HE22 0.02 -0.04 0.03 -0.04 7.69 7.66 1iwaA1 GLU 360 H -0.12 0.14 -0.20 -0.55 8.60 7.88 1iwaA1 GLU 360 HA -0.09 0.12 0.40 -0.75 4.29 3.97 1iwaA1 GLU 360 HB2 -0.09 0.06 0.17 -0.04 2.09 2.19 1iwaA1 GLU 360 HB3 -0.08 -0.02 0.06 -0.04 1.99 1.92 1iwaA1 GLU 360 HG2 -0.07 0.16 0.07 -0.04 2.34 2.45 1iwaA1 GLU 360 HG3 -0.06 -0.12 -0.02 -0.04 2.34 2.09 1iwaA1 GLY 361 H -0.22 0.32 -0.11 -0.55 8.43 7.87 1iwaA1 GLY 361 HA2 -0.16 0.02 0.18 -0.51 4.01 3.54 1iwaA1 GLY 361 HA3 0.01 0.21 0.80 -0.51 4.01 4.51 1iwaA1 LEU 362 H -0.16 0.20 -0.05 -0.55 8.37 7.82 1iwaA1 LEU 362 HA 0.05 0.12 0.60 -0.75 4.35 4.36 1iwaA1 LEU 362 HB2 -0.08 -0.02 0.12 -0.04 1.64 1.62 1iwaA1 LEU 362 HB3 -0.01 0.08 -0.11 -0.04 1.64 1.57 1iwaA1 LEU 362 HG 0.05 0.04 -0.07 -0.04 1.64 1.62 1iwaA1 LEU 362 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.68 1iwaA1 LEU 362 HD23 0.03 0.04 -0.04 -0.04 0.89 0.89 1iwaA1 PHE 363 H 0.19 0.24 0.05 -0.55 8.34 8.27 1iwaA1 PHE 363 HA -0.31 0.09 0.49 -0.75 4.62 4.13 1iwaA1 PHE 363 HB2 -0.78 -0.00 -0.08 -0.04 3.15 2.24 1iwaA1 PHE 363 HB3 -0.60 0.01 -0.00 -0.04 3.06 2.43 1iwaA1 PHE 363 HD2 -0.32 0.07 -0.08 -0.04 7.28 6.92 1iwaA1 PHE 363 HE2 -0.60 0.05 -0.06 -0.04 7.38 6.73 1iwaA1 PHE 363 HZ -0.64 -0.01 -0.07 -0.04 7.32 6.56 1iwaA1 PHE 364 H 0.07 0.10 -0.32 -0.55 8.34 7.64 1iwaA1 PHE 364 HA 0.06 0.21 0.91 -0.75 4.62 5.05 1iwaA1 PHE 364 HB2 -0.01 0.04 -0.24 -0.04 3.15 2.91 1iwaA1 PHE 364 HB3 0.01 0.15 -0.14 -0.04 3.06 3.03 1iwaA1 PHE 364 HD2 0.07 0.02 -0.28 -0.04 7.28 7.06 1iwaA1 PHE 364 HE2 0.16 0.05 -0.35 -0.04 7.38 7.21 1iwaA1 PHE 364 HZ 0.10 0.04 -0.46 -0.04 7.32 6.97 1iwaA1 ASP 365 H 0.15 0.16 0.11 -0.55 8.40 8.27 1iwaA1 ASP 365 HA 0.03 0.11 0.56 -0.75 4.63 4.57 1iwaA1 ASP 365 HB2 0.04 -0.02 0.16 -0.04 2.71 2.86 1iwaA1 ASP 365 HB3 0.01 0.06 0.05 -0.04 2.70 2.79 1iwaA1 MET 366 H -0.03 0.44 0.17 -0.55 8.47 8.51 1iwaA1 MET 366 HA -0.10 0.09 0.83 -0.75 4.52 4.57 1iwaA1 MET 366 HB2 -0.12 -0.02 -0.39 -0.04 2.15 1.57 1iwaA1 MET 366 HB3 -0.26 -0.01 0.01 -0.04 2.03 1.73 1iwaA1 MET 366 HG2 -0.55 0.29 -0.20 -0.04 2.63 2.12 1iwaA1 MET 366 HG3 -0.28 -0.00 0.06 -0.04 2.56 2.29 1iwaA1 MET 366 HE3 -1.32 0.02 -0.07 -0.04 2.10 0.69 1iwaA1 GLU 367 H -0.10 0.11 0.15 -0.55 8.60 8.22 1iwaA1 GLU 367 HA -0.00 0.07 0.68 -0.75 4.29 4.28 1iwaA1 GLU 367 HB2 -0.04 -0.01 0.17 -0.04 2.09 2.18 1iwaA1 GLU 367 HB3 0.02 -0.06 0.15 -0.04 1.99 2.06 1iwaA1 GLU 367 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 1iwaA1 GLU 367 HG3 -0.00 0.00 0.08 -0.04 2.34 2.38 1iwaA1 TRP 368 H 0.20 0.54 0.38 -0.55 7.97 8.54 1iwaA1 TRP 368 HA -0.01 0.21 0.79 -0.75 4.62 4.86 1iwaA1 TRP 368 HB2 0.00 0.21 0.16 -0.04 3.23 3.56 1iwaA1 TRP 368 HB3 -0.00 -0.01 0.13 -0.04 3.23 3.31 1iwaA1 TRP 368 HD1 -0.00 -0.04 -0.34 -0.04 7.22 6.81 1iwaA1 TRP 368 HE1 -0.02 -0.02 0.01 -0.04 10.20 10.13 1iwaA1 TRP 368 HE3 -0.03 -0.06 0.08 -0.04 7.59 7.54 1iwaA1 TRP 368 HZ2 -0.07 -0.06 -0.00 -0.04 7.44 7.27 1iwaA1 TRP 368 HZ3 -0.09 -0.05 -0.06 -0.04 7.13 6.88 1iwaA1 TRP 368 HH2 -0.09 0.03 0.10 -0.04 7.19 7.19 1iwaA1 ALA 369 H 0.11 -0.01 -0.14 -0.55 8.40 7.81 1iwaA1 ALA 369 HA 0.08 -0.05 0.28 -0.75 4.34 3.90 1iwaA1 ALA 369 HB3 0.10 0.06 -0.05 -0.04 1.41 1.49 1iwaA1 SER 370 H 0.15 -0.00 -0.28 -0.55 8.46 7.78 1iwaA1 SER 370 HA 0.08 -0.02 0.25 -0.75 4.49 4.04 1iwaA1 SER 370 HB2 0.06 0.29 -0.01 -0.04 3.95 4.24 1iwaA1 SER 370 HB3 0.04 -0.01 0.16 -0.04 3.93 4.08 1iwaA1 LEU 371 H 0.18 0.32 -0.41 -0.55 8.37 7.91 1iwaA1 LEU 371 HA 0.03 0.08 0.41 -0.75 4.35 4.12 1iwaA1 LEU 371 HB2 0.05 -0.01 0.06 -0.04 1.64 1.70 1iwaA1 LEU 371 HB3 -0.06 -0.00 0.03 -0.04 1.64 1.57 1iwaA1 LEU 371 HG 0.25 0.09 -0.02 -0.04 1.64 1.92 1iwaA1 LEU 371 HD13 0.30 -0.03 -0.07 -0.04 0.93 1.10 1iwaA1 LEU 371 HD23 0.10 0.04 -0.22 -0.04 0.89 0.77 1iwaA1 ARG 372 H -0.05 0.15 0.15 -0.55 8.46 8.16 1iwaA1 ARG 372 HA -0.06 0.02 0.40 -0.75 4.34 3.95 1iwaA1 ARG 372 HB2 -0.05 0.14 0.05 -0.04 1.90 1.99 1iwaA1 ARG 372 HB3 -0.05 -0.22 0.12 -0.04 1.80 1.61 1iwaA1 ARG 372 HG2 -0.02 -0.15 0.08 -0.04 1.67 1.54 1iwaA1 ARG 372 HG3 -0.02 0.05 0.06 -0.04 1.67 1.73 1iwaA1 ARG 372 HD2 -0.01 0.27 -0.11 -0.04 3.22 3.33 1iwaA1 ARG 372 HD3 -0.01 0.13 -0.19 -0.04 3.22 3.11 1iwaA1 LYS 373 H -0.08 -0.09 0.24 -0.55 8.42 7.93 1iwaA1 LYS 373 HA -0.25 0.40 0.98 -0.75 4.32 4.70 1iwaA1 LYS 373 HB2 -0.06 -0.34 0.19 -0.04 1.87 1.62 1iwaA1 LYS 373 HB3 -0.10 0.17 0.19 -0.04 1.79 2.01 1iwaA1 LYS 373 HG2 -0.13 0.37 0.00 -0.04 1.46 1.66 1iwaA1 LYS 373 HG3 -0.08 -0.15 0.02 -0.04 1.46 1.21 1iwaA1 LYS 373 HD2 -0.02 -0.21 0.06 -0.04 1.69 1.48 1iwaA1 LYS 373 HD3 -0.03 0.00 0.08 -0.04 1.68 1.69 1iwaA1 LYS 373 HE2 -0.02 0.27 0.04 -0.04 2.99 3.24 1iwaA1 LYS 373 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 1iwaA1 VAL 374 H -0.21 0.65 0.33 -0.55 8.24 8.46 1iwaA1 VAL 374 HA -0.07 0.11 0.72 -0.75 4.13 4.14 1iwaA1 VAL 374 HB -0.15 0.00 0.04 -0.04 2.12 1.96 1iwaA1 VAL 374 HG13 -0.07 -0.05 -0.59 -0.04 0.97 0.22 1iwaA1 VAL 374 HG23 -0.16 0.08 -0.06 -0.04 0.95 0.77 1iwaA1 MET 375 H 0.02 0.93 0.35 -0.55 8.47 9.22 1iwaA1 MET 375 HA -0.08 0.17 0.57 -0.75 4.52 4.42 1iwaA1 MET 375 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.09 1iwaA1 MET 375 HB3 -0.17 -0.09 0.17 -0.04 2.03 1.90 1iwaA1 MET 375 HG2 -0.42 -0.08 -0.17 -0.04 2.63 1.92 1iwaA1 MET 375 HG3 -0.24 0.11 -0.34 -0.04 2.56 2.05 1iwaA1 MET 375 HE3 -0.00 -0.00 -0.07 -0.04 2.10 1.98 1iwaA1 PRO 376 HA -0.20 0.16 0.51 -0.51 4.44 4.40 1iwaA1 PRO 376 HB2 -0.96 -0.06 -0.02 -0.04 2.28 1.19 1iwaA1 PRO 376 HB3 -0.64 0.03 0.07 -0.04 2.02 1.44 1iwaA1 PRO 376 HG2 -0.11 0.06 0.27 -0.04 2.03 2.21 1iwaA1 PRO 376 HG3 -0.24 0.06 0.15 -0.04 2.03 1.96 1iwaA1 PRO 376 HD2 -0.08 0.07 0.23 -0.04 3.68 3.85 1iwaA1 PRO 376 HD3 -0.15 0.32 0.16 -0.04 3.65 3.93 1iwaA1 VAL 377 H -0.12 0.42 0.27 -0.55 8.24 8.26 1iwaA1 VAL 377 HA -0.08 0.13 0.96 -0.75 4.13 4.38 1iwaA1 VAL 377 HB -0.13 -0.15 -0.23 -0.04 2.12 1.56 1iwaA1 VAL 377 HG13 -0.29 -0.00 -0.27 -0.04 0.97 0.36 1iwaA1 VAL 377 HG23 0.09 0.04 -0.27 -0.04 0.95 0.76 1iwaA1 ALA 378 H -0.07 0.76 0.15 -0.55 8.40 8.69 1iwaA1 ALA 378 HA -0.03 0.05 0.78 -0.75 4.34 4.38 1iwaA1 ALA 378 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1iwaA1 SER 379 H -0.12 0.22 0.07 -0.55 8.46 8.09 1iwaA1 SER 379 HA -0.18 0.26 0.88 -0.75 4.49 4.69 1iwaA1 SER 379 HB2 -0.25 0.07 -0.27 -0.04 3.95 3.46 1iwaA1 SER 379 HB3 -0.15 -0.04 -0.03 -0.04 3.93 3.67 1iwaA1 GLY 380 H -0.13 0.14 0.11 -0.55 8.43 8.01 1iwaA1 GLY 380 HA2 -0.09 0.00 0.36 -0.51 4.01 3.77 1iwaA1 GLY 380 HA3 -0.11 0.21 0.95 -0.51 4.01 4.54 1iwaA1 GLY 381 H -0.10 0.05 0.19 -0.55 8.43 8.02 1iwaA1 GLY 381 HA2 -0.07 0.02 0.36 -0.51 4.01 3.80 1iwaA1 GLY 381 HA3 -0.22 0.11 0.37 -0.51 4.01 3.77 1iwaA1 ILE 382 H -0.11 -0.12 -0.10 -0.55 8.25 7.36 1iwaA1 ILE 382 HA -0.02 0.36 0.75 -0.75 4.18 4.52 1iwaA1 ILE 382 HB -0.16 -0.00 -0.04 -0.04 1.89 1.65 1iwaA1 ILE 382 HG12 -0.28 -0.25 -0.08 -0.04 1.49 0.84 1iwaA1 ILE 382 HG13 -0.58 -0.02 -0.29 -0.04 1.21 0.28 1iwaA1 ILE 382 HG23 -0.11 0.03 -0.25 -0.04 0.93 0.56 1iwaA1 ILE 382 HD13 -0.57 0.02 -0.20 -0.04 0.88 0.08 1iwaA1 HIS 383 H -0.09 0.25 0.07 -0.55 8.41 8.09 1iwaA1 HIS 383 HA 0.49 0.02 0.41 -0.75 4.63 4.79 1iwaA1 HIS 383 HB2 0.27 0.07 0.09 -0.04 3.26 3.65 1iwaA1 HIS 383 HB3 -0.16 0.08 -0.20 -0.04 3.20 2.88 1iwaA1 HIS 383 HD2 0.04 -0.02 -0.28 -0.04 6.97 6.66 1iwaA1 HIS 383 HE1 0.17 0.03 -0.08 -0.04 7.75 7.82 1iwaA1 ALA 384 H 0.29 0.22 0.11 -0.55 8.40 8.48 1iwaA1 ALA 384 HA 0.18 -0.06 0.45 -0.75 4.34 4.16 1iwaA1 ALA 384 HB3 0.10 0.04 0.03 -0.04 1.41 1.54 1iwaA1 GLY 385 H 0.20 -0.10 0.19 -0.55 8.43 8.17 1iwaA1 GLY 385 HA2 0.18 0.02 0.35 -0.51 4.01 4.05 1iwaA1 GLY 385 HA3 0.33 0.40 0.84 -0.51 4.01 5.07 1iwaA1 GLN 386 H 0.12 0.54 -0.01 -0.55 8.47 8.58 1iwaA1 GLN 386 HA 0.10 0.22 0.77 -0.75 4.36 4.70 1iwaA1 GLN 386 HB2 -0.07 0.02 0.03 -0.04 2.15 2.08 1iwaA1 GLN 386 HB3 -0.04 -0.07 0.11 -0.04 2.02 1.98 1iwaA1 GLN 386 HG2 -0.08 0.08 -0.03 -0.04 2.40 2.32 1iwaA1 GLN 386 HG3 -0.75 0.10 -0.12 -0.04 2.39 1.58 1iwaA1 GLN 386 HE21 0.10 0.38 0.08 -0.04 6.97 7.49 1iwaA1 GLN 386 HE22 0.02 -0.03 0.05 -0.04 7.69 7.70 1iwaA1 MET 387 H 0.21 -0.13 -0.05 -0.55 8.47 7.95 1iwaA1 MET 387 HA 0.14 0.08 0.30 -0.75 4.52 4.29 1iwaA1 MET 387 HB2 0.15 -0.11 0.09 -0.04 2.15 2.24 1iwaA1 MET 387 HB3 0.15 0.04 -0.00 -0.04 2.03 2.18 1iwaA1 MET 387 HG2 0.08 0.16 -0.46 -0.04 2.63 2.36 1iwaA1 MET 387 HG3 0.08 0.03 -0.20 -0.04 2.56 2.43 1iwaA1 MET 387 HE3 0.15 -0.01 -0.10 -0.04 2.10 2.10 1iwaA1 HIS 388 H 0.51 0.15 -0.26 -0.55 8.41 8.26 1iwaA1 HIS 388 HA 0.14 0.10 0.33 -0.75 4.63 4.44 1iwaA1 HIS 388 HB2 0.16 0.10 -0.14 -0.04 3.26 3.34 1iwaA1 HIS 388 HB3 0.11 -0.00 0.03 -0.04 3.20 3.30 1iwaA1 HIS 388 HD2 0.07 -0.21 -0.27 -0.04 6.97 6.52 1iwaA1 HIS 388 HE1 0.00 0.05 0.08 -0.04 7.75 7.84 1iwaA1 GLN 389 H -0.66 0.17 -0.25 -0.55 8.47 7.18 1iwaA1 GLN 389 HA -0.23 0.07 0.53 -0.75 4.36 3.97 1iwaA1 GLN 389 HB2 -0.03 -0.02 0.00 -0.04 2.15 2.06 1iwaA1 GLN 389 HB3 -0.35 0.03 0.09 -0.04 2.02 1.75 1iwaA1 GLN 389 HG2 -0.85 -0.11 0.09 -0.04 2.40 1.48 1iwaA1 GLN 389 HG3 -0.14 0.17 0.14 -0.04 2.39 2.52 1iwaA1 GLN 389 HE21 0.04 0.04 0.03 -0.04 6.97 7.03 1iwaA1 GLN 389 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.60 1iwaA1 LEU 390 H 0.00 0.49 -0.18 -0.55 8.37 8.14 1iwaA1 LEU 390 HA 0.08 -0.04 0.40 -0.75 4.35 4.03 1iwaA1 LEU 390 HB2 0.07 0.09 0.08 -0.04 1.64 1.84 1iwaA1 LEU 390 HB3 0.04 0.01 -0.09 -0.04 1.64 1.55 1iwaA1 LEU 390 HG 0.02 0.16 -0.14 -0.04 1.64 1.64 1iwaA1 LEU 390 HD13 0.05 -0.04 -0.21 -0.04 0.93 0.69 1iwaA1 LEU 390 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1iwaA1 ILE 391 H 0.06 0.54 -0.14 -0.55 8.25 8.16 1iwaA1 ILE 391 HA 0.02 0.14 0.38 -0.75 4.18 3.96 1iwaA1 ILE 391 HB -0.04 0.04 0.07 -0.04 1.89 1.92 1iwaA1 ILE 391 HG12 0.02 0.12 0.04 -0.04 1.49 1.63 1iwaA1 ILE 391 HG13 -0.09 -0.05 -0.07 -0.04 1.21 0.95 1iwaA1 ILE 391 HG23 -0.21 0.01 -0.19 -0.04 0.93 0.50 1iwaA1 ILE 391 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1iwaA1 HIS 392 H 0.23 0.36 -0.25 -0.55 8.41 8.20 1iwaA1 HIS 392 HA 0.16 0.02 0.33 -0.75 4.63 4.39 1iwaA1 HIS 392 HB2 -0.04 -0.05 0.10 -0.04 3.26 3.23 1iwaA1 HIS 392 HB3 -0.29 0.01 0.21 -0.04 3.20 3.09 1iwaA1 HIS 392 HD2 -0.18 -0.02 -0.01 -0.04 6.97 6.71 1iwaA1 HIS 392 HE1 -0.26 -0.04 -0.06 -0.04 7.75 7.35 1iwaA1 TYR 393 H -0.08 0.51 -0.10 -0.55 8.29 8.07 1iwaA1 TYR 393 HA -0.36 0.04 0.45 -0.75 4.56 3.93 1iwaA1 TYR 393 HB2 -0.09 -0.00 0.15 -0.04 3.06 3.09 1iwaA1 TYR 393 HB3 -0.16 -0.06 -0.03 -0.04 2.98 2.68 1iwaA1 TYR 393 HD2 -0.07 0.02 -0.03 -0.04 7.15 7.02 1iwaA1 TYR 393 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.84 1iwaA1 LEU 394 H 0.01 0.37 -0.00 -0.55 8.37 8.20 1iwaA1 LEU 394 HA -0.56 0.02 0.41 -0.75 4.35 3.46 1iwaA1 LEU 394 HB2 0.01 0.14 -0.03 -0.04 1.64 1.72 1iwaA1 LEU 394 HB3 0.01 -0.07 -0.09 -0.04 1.64 1.46 1iwaA1 LEU 394 HG 0.01 0.06 0.16 -0.04 1.64 1.83 1iwaA1 LEU 394 HD13 0.02 -0.06 -0.03 -0.04 0.93 0.82 1iwaA1 LEU 394 HD23 -0.19 -0.05 -0.11 -0.04 0.89 0.50 1iwaA1 GLY 395 H -0.01 0.28 -0.08 -0.55 8.43 8.07 1iwaA1 GLY 395 HA2 0.01 0.13 0.25 -0.51 4.01 3.89 1iwaA1 GLY 395 HA3 0.02 0.10 0.71 -0.51 4.01 4.33 1iwaA1 GLU 396 H 0.04 0.09 0.09 -0.55 8.60 8.28 1iwaA1 GLU 396 HA 0.02 0.14 0.55 -0.75 4.29 4.25 1iwaA1 GLU 396 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 1iwaA1 GLU 396 HB3 0.04 -0.05 0.09 -0.04 1.99 2.03 1iwaA1 GLU 396 HG2 0.04 -0.02 -0.35 -0.04 2.34 1.97 1iwaA1 GLU 396 HG3 0.02 0.07 -0.31 -0.04 2.34 2.09 1iwaA1 ASP 397 H 0.06 0.07 0.01 -0.55 8.40 7.99 1iwaA1 ASP 397 HA 0.03 0.12 0.56 -0.75 4.63 4.58 1iwaA1 ASP 397 HB2 0.05 0.02 0.19 -0.04 2.71 2.93 1iwaA1 ASP 397 HB3 0.01 0.03 0.05 -0.04 2.70 2.76 1iwaA1 VAL 398 H 0.03 0.46 0.23 -0.55 8.24 8.41 1iwaA1 VAL 398 HA -0.02 0.31 0.43 -0.75 4.13 4.09 1iwaA1 VAL 398 HB 0.26 0.20 -0.41 -0.04 2.12 2.12 1iwaA1 VAL 398 HG13 0.08 -0.02 -0.51 -0.04 0.97 0.49 1iwaA1 VAL 398 HG23 0.12 -0.05 -0.35 -0.04 0.95 0.63 1iwaA1 VAL 399 H -0.04 0.36 0.19 -0.55 8.24 8.20 1iwaA1 VAL 399 HA 0.04 0.28 1.01 -0.75 4.13 4.71 1iwaA1 VAL 399 HB -0.01 -0.15 0.03 -0.04 2.12 1.94 1iwaA1 VAL 399 HG13 0.17 -0.02 -0.49 -0.04 0.97 0.59 1iwaA1 VAL 399 HG23 -0.11 0.03 -0.22 -0.04 0.95 0.62 1iwaA1 LEU 400 H 0.05 0.69 0.17 -0.55 8.37 8.73 1iwaA1 LEU 400 HA -0.13 0.07 0.63 -0.75 4.35 4.17 1iwaA1 LEU 400 HB2 0.16 0.13 0.10 -0.04 1.64 2.00 1iwaA1 LEU 400 HB3 -0.16 -0.09 -0.09 -0.04 1.64 1.26 1iwaA1 LEU 400 HG -0.04 -0.09 -0.10 -0.04 1.64 1.37 1iwaA1 LEU 400 HD13 0.03 0.03 -0.26 -0.04 0.93 0.69 1iwaA1 LEU 400 HD23 0.16 0.02 -0.11 -0.04 0.89 0.91 1iwaA1 GLN 401 H -0.26 0.71 0.27 -0.55 8.47 8.64 1iwaA1 GLN 401 HA 0.01 0.24 0.86 -0.75 4.36 4.72 1iwaA1 GLN 401 HB2 -0.14 -0.02 -0.03 -0.04 2.15 1.91 1iwaA1 GLN 401 HB3 -0.06 -0.14 -0.28 -0.04 2.02 1.50 1iwaA1 GLN 401 HG2 -0.02 -0.06 -0.35 -0.04 2.40 1.93 1iwaA1 GLN 401 HG3 -0.03 0.13 -0.62 -0.04 2.39 1.83 1iwaA1 GLN 401 HE21 0.17 -0.04 -0.24 -0.04 6.97 6.82 1iwaA1 GLN 401 HE22 0.14 0.10 -0.29 -0.04 7.69 7.60 1iwaA1 PHE 402 H 0.33 0.74 0.12 -0.55 8.34 8.98 1iwaA1 PHE 402 HA -0.03 0.01 0.83 -0.75 4.62 4.68 1iwaA1 PHE 402 HB2 0.02 0.14 -0.01 -0.04 3.15 3.25 1iwaA1 PHE 402 HB3 -0.01 -0.08 -0.14 -0.04 3.06 2.79 1iwaA1 PHE 402 HD2 0.02 0.13 -0.18 -0.04 7.28 7.21 1iwaA1 PHE 402 HE2 0.03 0.02 -0.30 -0.04 7.38 7.08 1iwaA1 PHE 402 HZ 0.03 0.03 -0.19 -0.04 7.32 7.15 1iwaA1 GLY 403 H 0.01 0.09 0.13 -0.55 8.43 8.12 1iwaA1 GLY 403 HA2 0.04 0.21 0.76 -0.51 4.01 4.52 1iwaA1 GLY 403 HA3 0.02 0.05 0.42 -0.51 4.01 3.99 1iwaA1 GLY 404 H -0.02 0.14 0.16 -0.55 8.43 8.17 1iwaA1 GLY 404 HA2 0.04 0.10 0.45 -0.51 4.01 4.08 1iwaA1 GLY 404 HA3 -0.03 0.12 0.33 -0.51 4.01 3.92 1iwaA1 GLY 405 H -0.01 -0.16 -0.67 -0.55 8.43 7.05 1iwaA1 GLY 405 HA2 -0.62 0.19 0.37 -0.51 4.01 3.44 1iwaA1 GLY 405 HA3 0.04 0.05 0.22 -0.51 4.01 3.81 1iwaA1 THR 406 H 0.10 0.20 -0.66 -0.55 8.28 7.37 1iwaA1 THR 406 HA 0.14 0.28 0.80 -0.75 4.39 4.85 1iwaA1 THR 406 HB 0.06 -0.07 0.08 -0.04 4.32 4.36 1iwaA1 THR 406 HG23 0.01 0.04 -0.32 -0.04 1.22 0.90 1iwaA1 ILE 407 H 0.09 0.37 0.12 -0.55 8.25 8.27 1iwaA1 ILE 407 HA 0.08 0.03 0.34 -0.75 4.18 3.88 1iwaA1 ILE 407 HB 0.06 -0.04 0.04 -0.04 1.89 1.91 1iwaA1 ILE 407 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 1iwaA1 ILE 407 HG13 0.04 0.04 0.10 -0.04 1.21 1.34 1iwaA1 ILE 407 HG23 0.04 0.02 -0.03 -0.04 0.93 0.91 1iwaA1 ILE 407 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 1iwaA1 GLY 408 H 0.21 0.19 -0.27 -0.55 8.43 8.01 1iwaA1 GLY 408 HA2 0.18 0.05 0.40 -0.51 4.01 4.13 1iwaA1 GLY 408 HA3 0.35 0.05 0.30 -0.51 4.01 4.19 1iwaA1 HIS 409 H 0.32 0.28 -0.70 -0.55 8.41 7.77 1iwaA1 HIS 409 HA -0.05 0.09 0.41 -0.75 4.63 4.32 1iwaA1 HIS 409 HB2 0.13 0.13 0.07 -0.04 3.26 3.56 1iwaA1 HIS 409 HB3 0.04 0.08 0.03 -0.04 3.20 3.31 1iwaA1 HIS 409 HD2 0.00 0.05 -0.03 -0.04 6.97 6.95 1iwaA1 HIS 409 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.65 1iwaA1 PRO 410 HA 0.01 0.13 0.49 -0.51 4.44 4.56 1iwaA1 PRO 410 HB2 -0.07 0.02 0.02 -0.04 2.28 2.21 1iwaA1 PRO 410 HB3 -0.12 0.06 0.10 -0.04 2.02 2.02 1iwaA1 PRO 410 HG2 -0.22 -0.02 0.03 -0.04 2.03 1.78 1iwaA1 PRO 410 HG3 -0.31 0.07 0.04 -0.04 2.03 1.79 1iwaA1 PRO 410 HD2 -1.23 0.04 0.16 -0.04 3.68 2.62 1iwaA1 PRO 410 HD3 -0.45 0.22 0.18 -0.04 3.65 3.56 1iwaA1 ASP 411 H 0.65 0.10 -0.26 -0.55 8.40 8.35 1iwaA1 ASP 411 HA 0.06 0.22 0.73 -0.75 4.63 4.89 1iwaA1 ASP 411 HB2 0.13 -0.03 0.02 -0.04 2.71 2.79 1iwaA1 ASP 411 HB3 0.03 -0.01 0.16 -0.04 2.70 2.84 1iwaA1 GLY 412 H 0.10 0.33 -0.48 -0.55 8.43 7.83 1iwaA1 GLY 412 HA2 0.02 0.08 0.29 -0.51 4.01 3.90 1iwaA1 GLY 412 HA3 -0.01 0.16 0.80 -0.51 4.01 4.46 1iwaA1 ILE 413 H -0.01 0.15 0.12 -0.55 8.25 7.96 1iwaA1 ILE 413 HA -0.00 0.18 0.35 -0.75 4.18 3.95 1iwaA1 ILE 413 HB -0.04 -0.03 0.07 -0.04 1.89 1.85 1iwaA1 ILE 413 HG12 0.02 0.04 0.04 -0.04 1.49 1.54 1iwaA1 ILE 413 HG13 0.01 -0.04 0.10 -0.04 1.21 1.24 1iwaA1 ILE 413 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.74 1iwaA1 ILE 413 HD13 -0.01 0.01 0.03 -0.04 0.88 0.88 1iwaA1 GLN 414 H -0.07 0.10 -0.08 -0.55 8.47 7.87 1iwaA1 GLN 414 HA -0.11 0.22 0.31 -0.75 4.36 4.02 1iwaA1 GLN 414 HB2 -0.09 -0.06 0.05 -0.04 2.15 2.02 1iwaA1 GLN 414 HB3 -0.10 0.09 -0.07 -0.04 2.02 1.91 1iwaA1 GLN 414 HG2 -0.18 0.28 0.11 -0.04 2.40 2.58 1iwaA1 GLN 414 HG3 -0.13 -0.14 0.08 -0.04 2.39 2.16 1iwaA1 GLN 414 HE21 -0.06 0.04 -0.02 -0.04 6.97 6.90 1iwaA1 GLN 414 HE22 -0.08 -0.08 0.01 -0.04 7.69 7.49 1iwaA1 ALA 415 H -0.14 0.12 -0.48 -0.55 8.40 7.35 1iwaA1 ALA 415 HA -0.19 0.05 0.39 -0.75 4.34 3.83 1iwaA1 ALA 415 HB3 -0.38 0.05 -0.09 -0.04 1.41 0.95 1iwaA1 GLY 416 H -0.29 0.45 -0.16 -0.55 8.43 7.90 1iwaA1 GLY 416 HA2 -0.07 -0.04 0.38 -0.51 4.01 3.77 1iwaA1 GLY 416 HA3 0.02 0.27 0.36 -0.51 4.01 4.16 1iwaA1 ALA 417 H -0.10 0.40 -0.58 -0.55 8.40 7.57 1iwaA1 ALA 417 HA -0.07 -0.03 0.43 -0.75 4.34 3.92 1iwaA1 ALA 417 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.29 1iwaA1 THR 418 H -0.10 0.54 0.11 -0.55 8.28 8.28 1iwaA1 THR 418 HA -0.06 0.22 0.50 -0.75 4.39 4.29 1iwaA1 THR 418 HB -0.09 -0.06 0.22 -0.04 4.32 4.34 1iwaA1 THR 418 HG23 -0.05 -0.04 -0.07 -0.04 1.22 1.02 1iwaA1 ALA 419 H -0.09 0.65 -0.20 -0.55 8.40 8.22 1iwaA1 ALA 419 HA -0.02 -0.09 0.29 -0.75 4.34 3.77 1iwaA1 ALA 419 HB3 0.04 0.03 -0.12 -0.04 1.41 1.32 1iwaA1 ASN 420 H -0.11 0.45 -0.31 -0.55 8.53 8.01 1iwaA1 ASN 420 HA -0.20 -0.09 0.50 -0.75 4.76 4.22 1iwaA1 ASN 420 HB2 -0.26 0.20 0.13 -0.04 2.88 2.91 1iwaA1 ASN 420 HB3 -0.61 -0.09 -0.02 -0.04 2.79 2.03 1iwaA1 ASN 420 HD21 -0.18 0.13 -0.06 -0.04 7.03 6.88 1iwaA1 ASN 420 HD22 -0.21 -0.01 0.02 -0.04 7.74 7.49 1iwaA1 ARG 421 H -0.09 0.69 -0.01 -0.55 8.46 8.50 1iwaA1 ARG 421 HA -0.03 0.00 0.38 -0.75 4.34 3.94 1iwaA1 ARG 421 HB2 -0.05 0.05 0.02 -0.04 1.90 1.88 1iwaA1 ARG 421 HB3 -0.05 0.10 0.16 -0.04 1.80 1.97 1iwaA1 ARG 421 HG2 -0.04 0.07 0.07 -0.04 1.67 1.74 1iwaA1 ARG 421 HG3 -0.03 -0.09 -0.11 -0.04 1.67 1.41 1iwaA1 ARG 421 HD2 -0.02 -0.15 0.14 -0.04 3.22 3.14 1iwaA1 ARG 421 HD3 -0.03 0.14 0.10 -0.04 3.22 3.39 1iwaA1 VAL 422 H -0.04 0.52 -0.32 -0.55 8.24 7.85 1iwaA1 VAL 422 HA -0.01 0.09 0.58 -0.75 4.13 4.03 1iwaA1 VAL 422 HB -0.02 0.04 0.11 -0.04 2.12 2.22 1iwaA1 VAL 422 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1iwaA1 VAL 422 HG23 -0.02 0.05 0.02 -0.04 0.95 0.95 1iwaA1 ALA 423 H -0.02 0.54 0.01 -0.55 8.40 8.39 1iwaA1 ALA 423 HA 0.02 -0.00 0.40 -0.75 4.34 4.00 1iwaA1 ALA 423 HB3 0.03 -0.00 0.14 -0.04 1.41 1.54 1iwaA1 LEU 424 H -0.00 0.63 -0.26 -0.55 8.37 8.19 1iwaA1 LEU 424 HA 0.04 -0.07 0.34 -0.75 4.35 3.91 1iwaA1 LEU 424 HB2 0.05 -0.05 0.03 -0.04 1.64 1.64 1iwaA1 LEU 424 HB3 0.01 0.17 0.10 -0.04 1.64 1.88 1iwaA1 LEU 424 HG 0.01 0.01 -0.34 -0.04 1.64 1.28 1iwaA1 LEU 424 HD13 0.05 -0.04 0.00 -0.04 0.93 0.90 1iwaA1 LEU 424 HD23 0.03 0.08 -0.10 -0.04 0.89 0.86 1iwaA1 GLU 425 H -0.00 0.46 -0.14 -0.55 8.60 8.36 1iwaA1 GLU 425 HA -0.01 0.05 0.48 -0.75 4.29 4.06 1iwaA1 GLU 425 HB2 -0.01 0.09 0.23 -0.04 2.09 2.37 1iwaA1 GLU 425 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 1iwaA1 GLU 425 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1iwaA1 GLU 425 HG3 -0.01 0.06 0.10 -0.04 2.34 2.45 1iwaA1 ALA 426 H -0.00 0.75 -0.01 -0.55 8.40 8.59 1iwaA1 ALA 426 HA -0.00 0.02 0.37 -0.75 4.34 3.98 1iwaA1 ALA 426 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 1iwaA1 MET 427 H -0.00 0.45 -0.51 -0.55 8.47 7.87 1iwaA1 MET 427 HA -0.01 -0.01 0.43 -0.75 4.52 4.18 1iwaA1 MET 427 HB2 0.02 0.12 0.05 -0.04 2.15 2.30 1iwaA1 MET 427 HB3 -0.03 0.17 0.07 -0.04 2.03 2.20 1iwaA1 MET 427 HG2 0.05 -0.08 -0.37 -0.04 2.63 2.20 1iwaA1 MET 427 HG3 -0.17 0.01 -0.17 -0.04 2.56 2.19 1iwaA1 MET 427 HE3 0.08 -0.02 -0.08 -0.04 2.10 2.04 1iwaA1 ILE 428 H -0.05 0.56 0.07 -0.55 8.25 8.29 1iwaA1 ILE 428 HA -0.17 0.01 0.56 -0.75 4.18 3.82 1iwaA1 ILE 428 HB -0.06 -0.01 0.16 -0.04 1.89 1.94 1iwaA1 ILE 428 HG12 -0.02 0.04 0.10 -0.04 1.49 1.57 1iwaA1 ILE 428 HG13 -0.02 -0.02 -0.44 -0.04 1.21 0.68 1iwaA1 ILE 428 HG23 -0.05 0.09 0.12 -0.04 0.93 1.05 1iwaA1 ILE 428 HD13 -0.00 -0.02 0.05 -0.04 0.88 0.87 1iwaA1 LEU 429 H -0.03 0.59 -0.25 -0.55 8.37 8.13 1iwaA1 LEU 429 HA -0.01 0.04 0.42 -0.75 4.35 4.05 1iwaA1 LEU 429 HB2 -0.01 0.19 0.10 -0.04 1.64 1.88 1iwaA1 LEU 429 HB3 -0.00 0.10 0.11 -0.04 1.64 1.80 1iwaA1 LEU 429 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 1iwaA1 LEU 429 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1iwaA1 LEU 429 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 1iwaA1 ALA 430 H -0.02 0.43 -0.26 -0.55 8.40 8.01 1iwaA1 ALA 430 HA 0.02 0.01 0.34 -0.75 4.34 3.96 1iwaA1 ALA 430 HB3 0.04 0.04 0.10 -0.04 1.41 1.54 1iwaA1 ARG 431 H -0.11 0.47 -0.14 -0.55 8.46 8.13 1iwaA1 ARG 431 HA 0.15 -0.02 0.41 -0.75 4.34 4.12 1iwaA1 ARG 431 HB2 -0.61 -0.03 0.12 -0.04 1.90 1.34 1iwaA1 ARG 431 HB3 -0.15 0.12 0.24 -0.04 1.80 1.96 1iwaA1 ARG 431 HG2 0.04 0.02 -0.21 -0.04 1.67 1.48 1iwaA1 ARG 431 HG3 0.08 -0.07 0.01 -0.04 1.67 1.65 1iwaA1 ARG 431 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1iwaA1 ARG 431 HD3 -0.18 -0.02 -0.04 -0.04 3.22 2.94 1iwaA1 ASN 432 H -0.02 0.88 -0.03 -0.55 8.53 8.81 1iwaA1 ASN 432 HA 0.02 -0.01 0.45 -0.75 4.76 4.46 1iwaA1 ASN 432 HB2 0.00 0.12 0.20 -0.04 2.88 3.16 1iwaA1 ASN 432 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 1iwaA1 ASN 432 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1iwaA1 ASN 432 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 1iwaA1 GLU 433 H 0.02 0.48 -0.32 -0.55 8.60 8.23 1iwaA1 GLU 433 HA 0.02 0.03 0.44 -0.75 4.29 4.02 1iwaA1 GLU 433 HB2 0.03 0.08 0.14 -0.04 2.09 2.30 1iwaA1 GLU 433 HB3 0.02 -0.10 0.14 -0.04 1.99 2.02 1iwaA1 GLU 433 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1iwaA1 GLU 433 HG3 0.01 0.11 0.03 -0.04 2.34 2.45 1iwaA1 ASN 434 H 0.05 0.37 -0.96 -0.55 8.53 7.43 1iwaA1 ASN 434 HA 0.06 0.09 0.32 -0.75 4.76 4.47 1iwaA1 ASN 434 HB2 0.03 0.02 -0.21 -0.04 2.88 2.68 1iwaA1 ASN 434 HB3 0.03 0.05 0.18 -0.04 2.79 3.01 1iwaA1 ASN 434 HD21 0.02 -0.07 0.03 -0.04 7.03 6.98 1iwaA1 ASN 434 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 1iwaA1 ARG 435 H 0.08 0.41 -0.16 -0.55 8.46 8.25 1iwaA1 ARG 435 HA 0.04 0.12 0.61 -0.75 4.34 4.36 1iwaA1 ARG 435 HB2 0.10 0.03 -0.09 -0.04 1.90 1.90 1iwaA1 ARG 435 HB3 0.05 -0.13 -0.06 -0.04 1.80 1.63 1iwaA1 ARG 435 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.59 1iwaA1 ARG 435 HG3 0.04 0.14 -0.17 -0.04 1.67 1.64 1iwaA1 ARG 435 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1iwaA1 ARG 435 HD3 0.04 -0.01 0.01 -0.04 3.22 3.21 1iwaA1 ASP 436 H 0.01 0.18 0.05 -0.55 8.40 8.09 1iwaA1 ASP 436 HA -0.11 0.18 0.64 -0.75 4.63 4.59 1iwaA1 ASP 436 HB2 -0.05 0.13 0.11 -0.04 2.71 2.86 1iwaA1 ASP 436 HB3 -0.04 -0.00 0.23 -0.04 2.70 2.84 1iwaA1 TYR 437 H 0.09 0.57 -0.23 -0.55 8.29 8.17 1iwaA1 TYR 437 HA 0.01 0.02 0.19 -0.75 4.56 4.03 1iwaA1 TYR 437 HB2 0.05 -0.03 -0.04 -0.04 3.06 2.99 1iwaA1 TYR 437 HB3 0.02 0.09 -0.12 -0.04 2.98 2.94 1iwaA1 TYR 437 HD2 0.05 0.08 -0.09 -0.04 7.15 7.14 1iwaA1 TYR 437 HE2 0.04 0.05 -0.00 -0.04 6.85 6.91 1iwaA1 LEU 438 H -0.73 0.15 -0.23 -0.55 8.37 7.02 1iwaA1 LEU 438 HA -0.02 0.04 0.23 -0.75 4.35 3.85 1iwaA1 LEU 438 HB2 -0.56 0.02 0.07 -0.04 1.64 1.13 1iwaA1 LEU 438 HB3 -0.30 0.01 -0.03 -0.04 1.64 1.27 1iwaA1 LEU 438 HG -0.69 0.01 -0.01 -0.04 1.64 0.92 1iwaA1 LEU 438 HD13 -0.79 0.01 -0.03 -0.04 0.93 0.07 1iwaA1 LEU 438 HD23 -0.26 -0.00 -0.05 -0.04 0.89 0.54 1iwaA1 THR 439 H -0.12 0.13 -0.31 -0.55 8.28 7.44 1iwaA1 THR 439 HA -0.03 0.13 0.58 -0.75 4.39 4.32 1iwaA1 THR 439 HB -0.05 0.07 0.15 -0.04 4.32 4.44 1iwaA1 THR 439 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 1iwaA1 GLU 440 H -0.02 0.56 0.07 -0.55 8.60 8.67 1iwaA1 GLU 440 HA -0.02 0.08 0.47 -0.75 4.29 4.06 1iwaA1 GLU 440 HB2 0.03 0.03 -0.08 -0.04 2.09 2.03 1iwaA1 GLU 440 HB3 0.00 -0.06 0.10 -0.04 1.99 2.00 1iwaA1 GLU 440 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1iwaA1 GLU 440 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 1iwaA1 GLY 441 H -0.01 0.27 -0.88 -0.55 8.43 7.26 1iwaA1 GLY 441 HA2 -0.03 -0.06 0.32 -0.51 4.01 3.72 1iwaA1 GLY 441 HA3 -0.48 0.09 0.28 -0.51 4.01 3.38 1iwaA1 PRO 442 HA -0.13 0.02 0.44 -0.51 4.44 4.26 1iwaA1 PRO 442 HB2 -0.07 0.02 0.03 -0.04 2.28 2.23 1iwaA1 PRO 442 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 1iwaA1 PRO 442 HG2 -0.06 0.08 0.09 -0.04 2.03 2.10 1iwaA1 PRO 442 HG3 -0.16 0.06 0.12 -0.04 2.03 2.01 1iwaA1 PRO 442 HD2 -0.14 0.28 0.02 -0.04 3.68 3.79 1iwaA1 PRO 442 HD3 -0.56 0.12 0.14 -0.04 3.65 3.32 1iwaA1 GLU 443 H -0.07 0.21 -0.45 -0.55 8.60 7.75 1iwaA1 GLU 443 HA -0.03 0.06 0.49 -0.75 4.29 4.06 1iwaA1 GLU 443 HB2 -0.02 0.11 0.12 -0.04 2.09 2.25 1iwaA1 GLU 443 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.88 1iwaA1 GLU 443 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1iwaA1 GLU 443 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 1iwaA1 ILE 444 H -0.03 0.70 0.09 -0.55 8.25 8.47 1iwaA1 ILE 444 HA 0.00 0.01 0.37 -0.75 4.18 3.81 1iwaA1 ILE 444 HB 0.01 0.06 0.12 -0.04 1.89 2.04 1iwaA1 ILE 444 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 1iwaA1 ILE 444 HG13 0.01 0.33 -0.01 -0.04 1.21 1.50 1iwaA1 ILE 444 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1iwaA1 ILE 444 HD13 0.09 -0.02 -0.15 -0.04 0.88 0.76 1iwaA1 LEU 445 H -0.02 0.51 -0.17 -0.55 8.37 8.14 1iwaA1 LEU 445 HA 0.01 0.02 0.40 -0.75 4.35 4.02 1iwaA1 LEU 445 HB2 -0.01 0.14 0.10 -0.04 1.64 1.83 1iwaA1 LEU 445 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.57 1iwaA1 LEU 445 HG -0.00 0.13 -0.01 -0.04 1.64 1.72 1iwaA1 LEU 445 HD13 0.08 -0.04 -0.03 -0.04 0.93 0.90 1iwaA1 LEU 445 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 1iwaA1 ARG 446 H -0.02 0.53 -0.09 -0.55 8.46 8.34 1iwaA1 ARG 446 HA -0.00 -0.02 0.32 -0.75 4.34 3.88 1iwaA1 ARG 446 HB2 -0.02 0.28 0.24 -0.04 1.90 2.36 1iwaA1 ARG 446 HB3 -0.01 0.06 0.13 -0.04 1.80 1.93 1iwaA1 ARG 446 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.54 1iwaA1 ARG 446 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.63 1iwaA1 ARG 446 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1iwaA1 ARG 446 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 1iwaA1 GLU 447 H -0.01 0.61 -0.38 -0.55 8.60 8.28 1iwaA1 GLU 447 HA -0.01 0.02 0.44 -0.75 4.29 3.99 1iwaA1 GLU 447 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 1iwaA1 GLU 447 HB3 -0.00 0.15 0.19 -0.04 1.99 2.28 1iwaA1 GLU 447 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 1iwaA1 GLU 447 HG3 -0.00 -0.02 -0.23 -0.04 2.34 2.04 1iwaA1 ALA 448 H 0.00 0.55 0.06 -0.55 8.40 8.46 1iwaA1 ALA 448 HA -0.00 0.02 0.43 -0.75 4.34 4.04 1iwaA1 ALA 448 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1iwaA1 ALA 449 H -0.00 0.61 -0.44 -0.55 8.40 8.02 1iwaA1 ALA 449 HA -0.00 -0.06 0.42 -0.75 4.34 3.95 1iwaA1 ALA 449 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.34 1iwaA1 LYS 450 H -0.00 0.59 -0.55 -0.55 8.42 7.90 1iwaA1 LYS 450 HA -0.01 0.04 0.48 -0.75 4.32 4.09 1iwaA1 LYS 450 HB2 -0.01 0.14 0.12 -0.04 1.87 2.08 1iwaA1 LYS 450 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 1iwaA1 LYS 450 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.38 1iwaA1 LYS 450 HG3 -0.01 0.22 0.21 -0.04 1.46 1.84 1iwaA1 LYS 450 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 1iwaA1 LYS 450 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 1iwaA1 LYS 450 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1iwaA1 LYS 450 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 1iwaA1 THR 451 H -0.00 0.38 -0.21 -0.55 8.28 7.89 1iwaA1 THR 451 HA -0.01 0.16 0.80 -0.75 4.39 4.59 1iwaA1 THR 451 HB -0.01 0.11 0.10 -0.04 4.32 4.48 1iwaA1 THR 451 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.20 1iwaA1 CYS 452 H -0.01 0.21 -0.24 -0.55 8.50 7.92 1iwaA1 CYS 452 HA -0.01 0.21 1.04 -0.75 4.58 5.06 1iwaA1 CYS 452 HB2 -0.01 0.14 -0.06 -0.04 2.97 3.00 1iwaA1 CYS 452 HB3 -0.01 -0.10 0.17 -0.04 2.97 2.99 1iwaA1 GLY 453 H -0.01 0.28 0.04 -0.55 8.43 8.20 1iwaA1 GLY 453 HA2 -0.00 0.15 0.37 -0.51 4.01 4.02 1iwaA1 GLY 453 HA3 -0.00 0.09 0.30 -0.51 4.01 3.88 1iwaA1 ALA 454 H -0.01 0.10 -0.32 -0.55 8.40 7.63 1iwaA1 ALA 454 HA 0.07 0.06 0.39 -0.75 4.34 4.09 1iwaA1 ALA 454 HB3 -0.07 0.05 0.04 -0.04 1.41 1.39 1iwaA1 LEU 455 H 0.01 0.17 -0.15 -0.55 8.37 7.85 1iwaA1 LEU 455 HA 0.05 0.01 0.43 -0.75 4.35 4.08 1iwaA1 LEU 455 HB2 0.01 0.00 0.11 -0.04 1.64 1.71 1iwaA1 LEU 455 HB3 0.01 0.15 0.10 -0.04 1.64 1.86 1iwaA1 LEU 455 HG 0.02 0.03 -0.23 -0.04 1.64 1.41 1iwaA1 LEU 455 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1iwaA1 LEU 455 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1iwaA1 ARG 456 H 0.01 0.49 -0.18 -0.55 8.46 8.22 1iwaA1 ARG 456 HA -0.01 0.02 0.34 -0.75 4.34 3.94 1iwaA1 ARG 456 HB2 -0.01 0.26 0.12 -0.04 1.90 2.23 1iwaA1 ARG 456 HB3 -0.01 0.07 0.17 -0.04 1.80 1.98 1iwaA1 ARG 456 HG2 -0.03 -0.06 -0.16 -0.04 1.67 1.38 1iwaA1 ARG 456 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.61 1iwaA1 ARG 456 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1iwaA1 ARG 456 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.09 1iwaA1 THR 457 H -0.00 0.54 -0.14 -0.55 8.28 8.13 1iwaA1 THR 457 HA -0.12 0.03 0.43 -0.75 4.39 3.97 1iwaA1 THR 457 HB -0.03 0.10 0.14 -0.04 4.32 4.49 1iwaA1 THR 457 HG23 -0.36 -0.03 -0.08 -0.04 1.22 0.71 1iwaA1 ALA 458 H -0.01 0.44 -0.17 -0.55 8.40 8.12 1iwaA1 ALA 458 HA -0.40 -0.02 0.38 -0.75 4.34 3.55 1iwaA1 ALA 458 HB3 0.14 0.03 0.09 -0.04 1.41 1.63 1iwaA1 LEU 459 H -0.04 0.47 -0.37 -0.55 8.37 7.89 1iwaA1 LEU 459 HA 0.05 0.08 0.40 -0.75 4.35 4.12 1iwaA1 LEU 459 HB2 -0.02 0.19 0.09 -0.04 1.64 1.85 1iwaA1 LEU 459 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 1iwaA1 LEU 459 HG 0.03 0.27 -0.02 -0.04 1.64 1.88 1iwaA1 LEU 459 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 1iwaA1 LEU 459 HD23 0.09 -0.02 -0.15 -0.04 0.89 0.78 1iwaA1 ASP 460 H -0.13 0.35 -0.14 -0.55 8.40 7.94 1iwaA1 ASP 460 HA -0.08 0.05 0.51 -0.75 4.63 4.36 1iwaA1 ASP 460 HB2 -0.15 0.06 0.06 -0.04 2.71 2.63 1iwaA1 ASP 460 HB3 -0.10 -0.06 0.09 -0.04 2.70 2.59 1iwaA1 LEU 461 H -0.36 0.33 -0.33 -0.55 8.37 7.47 1iwaA1 LEU 461 HA -0.40 0.06 0.56 -0.75 4.35 3.82 1iwaA1 LEU 461 HB2 -0.91 0.13 0.14 -0.04 1.64 0.96 1iwaA1 LEU 461 HB3 -2.06 -0.01 -0.03 -0.04 1.64 -0.50 1iwaA1 LEU 461 HG -0.54 -0.02 0.01 -0.04 1.64 1.06 1iwaA1 LEU 461 HD13 -0.97 -0.01 -0.01 -0.04 0.93 -0.11 1iwaA1 LEU 461 HD23 -0.42 -0.01 0.03 -0.04 0.89 0.46 1iwaA1 TRP 462 H -0.29 0.44 -0.08 -0.55 7.97 7.50 1iwaA1 TRP 462 HA -0.16 0.08 0.88 -0.75 4.62 4.66 1iwaA1 TRP 462 HB2 -0.59 0.11 0.12 -0.04 3.23 2.83 1iwaA1 TRP 462 HB3 -0.59 -0.03 0.10 -0.04 3.23 2.68 1iwaA1 TRP 462 HD1 -0.08 0.03 -0.10 -0.04 7.22 7.02 1iwaA1 TRP 462 HE1 -0.01 -0.01 -0.09 -0.04 10.20 10.05 1iwaA1 TRP 462 HE3 -0.03 0.08 0.04 -0.04 7.59 7.64 1iwaA1 TRP 462 HZ2 0.01 0.03 -0.16 -0.04 7.44 7.28 1iwaA1 TRP 462 HZ3 0.07 0.06 0.02 -0.04 7.13 7.24 1iwaA1 TRP 462 HH2 0.06 -0.06 -0.33 -0.04 7.19 6.82 1iwaA1 LYS 463 H -0.03 0.22 -0.40 -0.55 8.42 7.65 1iwaA1 LYS 463 HA 0.08 0.12 0.60 -0.75 4.32 4.37 1iwaA1 LYS 463 HB2 -0.01 0.55 0.21 -0.04 1.87 2.57 1iwaA1 LYS 463 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 1iwaA1 LYS 463 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.31 1iwaA1 LYS 463 HG3 0.04 -0.02 0.08 -0.04 1.46 1.52 1iwaA1 LYS 463 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1iwaA1 LYS 463 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1iwaA1 LYS 463 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1iwaA1 LYS 463 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1iwaA1 ASP 464 H 0.02 0.03 -0.06 -0.55 8.40 7.84 1iwaA1 ASP 464 HA 0.02 0.17 0.63 -0.75 4.63 4.70 1iwaA1 ASP 464 HB2 0.00 -0.01 0.03 -0.04 2.71 2.70 1iwaA1 ASP 464 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.67 1iwaA1 ILE 465 H 0.04 -0.05 -0.24 -0.55 8.25 7.45 1iwaA1 ILE 465 HA -0.10 -0.02 0.35 -0.75 4.18 3.66 1iwaA1 ILE 465 HB -0.00 0.09 0.01 -0.04 1.89 1.95 1iwaA1 ILE 465 HG12 0.15 -0.08 0.09 -0.04 1.49 1.61 1iwaA1 ILE 465 HG13 0.23 -0.00 0.01 -0.04 1.21 1.41 1iwaA1 ILE 465 HG23 -0.19 -0.01 -0.17 -0.04 0.93 0.53 1iwaA1 ILE 465 HD13 0.04 0.00 -0.01 -0.04 0.88 0.87 1iwaA1 THR 466 H -0.32 0.21 0.27 -0.55 8.28 7.89 1iwaA1 THR 466 HA -0.12 0.17 0.62 -0.75 4.39 4.31 1iwaA1 THR 466 HB -0.02 0.17 -0.20 -0.04 4.32 4.23 1iwaA1 THR 466 HG23 -0.10 -0.02 -0.07 -0.04 1.22 1.00 1iwaA1 PHE 467 H 0.07 0.24 0.03 -0.55 8.34 8.13 1iwaA1 PHE 467 HA 0.09 0.10 0.83 -0.75 4.62 4.89 1iwaA1 PHE 467 HB2 0.08 0.26 0.13 -0.04 3.15 3.58 1iwaA1 PHE 467 HB3 0.21 -0.08 0.07 -0.04 3.06 3.22 1iwaA1 PHE 467 HD2 0.13 0.09 -0.06 -0.04 7.28 7.40 1iwaA1 PHE 467 HE2 0.06 0.09 -0.03 -0.04 7.38 7.45 1iwaA1 PHE 467 HZ 0.01 -0.10 -0.06 -0.04 7.32 7.13 1iwaA1 ASN 468 H -0.18 0.18 -0.04 -0.55 8.53 7.95 1iwaA1 ASN 468 HA 0.03 0.24 1.04 -0.75 4.76 5.32 1iwaA1 ASN 468 HB2 -0.14 -0.01 0.15 -0.04 2.88 2.84 1iwaA1 ASN 468 HB3 -0.06 0.01 0.00 -0.04 2.79 2.70 1iwaA1 ASN 468 HD21 0.02 0.01 -0.03 -0.04 7.03 6.98 1iwaA1 ASN 468 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 1iwaA1 TYR 469 H 0.17 0.33 0.11 -0.55 8.29 8.35 1iwaA1 TYR 469 HA 0.03 0.16 0.82 -0.75 4.56 4.81 1iwaA1 TYR 469 HB2 0.03 0.01 -0.13 -0.04 3.06 2.92 1iwaA1 TYR 469 HB3 0.03 -0.00 0.03 -0.04 2.98 2.99 1iwaA1 TYR 469 HD2 0.07 0.03 -0.19 -0.04 7.15 7.01 1iwaA1 TYR 469 HE2 0.16 0.00 -0.06 -0.04 6.85 6.92 1iwaA1 THR 470 H 0.14 0.12 0.10 -0.55 8.28 8.10 1iwaA1 THR 470 HA 0.05 0.04 0.51 -0.75 4.39 4.24 1iwaA1 THR 470 HB 0.06 -0.01 0.09 -0.04 4.32 4.42 1iwaA1 THR 470 HG23 0.03 0.08 -0.03 -0.04 1.22 1.26 1iwaA1 SER 471 H 0.04 0.09 0.17 -0.55 8.46 8.21 1iwaA1 SER 471 HA 0.03 0.02 0.39 -0.75 4.49 4.18 1iwaA1 SER 471 HB2 0.02 0.01 -0.04 -0.04 3.95 3.90 1iwaA1 SER 471 HB3 0.02 -0.05 -0.07 -0.04 3.93 3.79 1iwaA1 THR 472 H 0.03 -0.01 0.16 -0.55 8.28 7.91 1iwaA1 THR 472 HA 0.03 0.20 0.80 -0.75 4.39 4.66 1iwaA1 THR 472 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 1iwaA1 THR 472 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 1iwaA1 ASP 473 H 0.04 -0.06 0.10 -0.55 8.40 7.93 1iwaA1 ASP 473 HA 0.07 0.20 0.75 -0.75 4.63 4.90 1iwaA1 ASP 473 HB2 0.08 0.22 0.05 -0.04 2.71 3.03 1iwaA1 ASP 473 HB3 0.09 -0.17 0.22 -0.04 2.70 2.80 1iwaA1 THR 474 H 0.05 0.29 -0.04 -0.55 8.28 8.03 1iwaA1 THR 474 HA 0.02 0.06 0.74 -0.75 4.39 4.46 1iwaA1 THR 474 HB 0.03 0.12 -0.07 -0.04 4.32 4.35 1iwaA1 THR 474 HG23 0.01 -0.09 0.09 -0.04 1.22 1.19 1iwaA1 SER 475 H 0.03 0.06 0.11 -0.55 8.46 8.12 1iwaA1 SER 475 HA 0.11 0.23 0.73 -0.75 4.49 4.81 1iwaA1 SER 475 HB2 0.03 0.18 0.03 -0.04 3.95 4.15 1iwaA1 SER 475 HB3 0.04 -0.09 -0.00 -0.04 3.93 3.84 1iwaA1 ASP 476 H 0.22 0.22 0.11 -0.55 8.40 8.40 1iwaA1 ASP 476 HA -0.07 0.21 0.79 -0.75 4.63 4.80 1iwaA1 ASP 476 HB2 0.02 0.03 0.03 -0.04 2.71 2.75 1iwaA1 ASP 476 HB3 -0.30 -0.04 0.11 -0.04 2.70 2.43 1iwaA1 PHE 477 H 0.22 0.10 -0.21 -0.55 8.34 7.90 1iwaA1 PHE 477 HA 0.01 0.26 0.78 -0.75 4.62 4.91 1iwaA1 PHE 477 HB2 -0.07 -0.07 -0.13 -0.04 3.15 2.83 1iwaA1 PHE 477 HB3 -0.03 0.02 0.02 -0.04 3.06 3.03 1iwaA1 PHE 477 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.19 1iwaA1 PHE 477 HE2 0.10 0.03 -0.04 -0.04 7.38 7.43 1iwaA1 PHE 477 HZ 0.34 0.05 -0.03 -0.04 7.32 7.64 1iwaA1 VAL 478 H 0.03 0.24 -0.27 -0.55 8.24 7.69 1iwaA1 VAL 478 HA 0.04 0.23 0.73 -0.75 4.13 4.38 1iwaA1 VAL 478 HB 0.02 0.03 0.02 -0.04 2.12 2.15 1iwaA1 VAL 478 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.74 1iwaA1 VAL 478 HG23 0.00 0.02 -0.05 -0.04 0.95 0.89