============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 38 0.900 0.718 36.411 20.265 -99.200 -91.000 TRP 41 1.040 -2.144 36.303 16.121 -99.200 -91.000 TRP6 41 1.020 -2.927 37.493 17.980 -99.200 -91.000 TRP 49 1.040 -5.606 51.554 8.739 -99.200 -91.000 TRP6 49 1.020 -7.515 50.311 9.366 -99.200 -91.000 TRP 50 1.040 -8.423 60.490 11.923 -99.200 -91.000 TRP6 50 1.020 -9.794 61.209 10.126 -99.200 -91.000 TRP 69 1.040 -7.984 72.457 -1.614 -99.200 -91.000 TRP6 69 1.020 -7.351 70.180 -1.641 -99.200 -91.000 PHE 119 1.000 -21.450 31.477 4.463 -99.200 -91.000 TRP 138 1.040 -9.021 33.773 17.533 -99.200 -91.000 TRP6 138 1.020 -8.337 35.731 18.677 -99.200 -91.000 HIS 142 0.900 -8.859 32.295 21.023 -99.200 -91.000 PHE 147 1.000 -18.774 38.289 20.464 -99.200 -91.000 TYR 157 0.840 -13.551 49.949 1.958 -99.200 -91.000 TYR 159 0.840 -12.078 54.143 12.716 -99.200 -91.000 TRP 173 1.040 -15.976 45.112 6.099 -99.200 -91.000 TRP6 173 1.020 -17.625 44.665 7.734 -99.200 -91.000 PHE 179 1.000 -21.236 40.211 9.083 -99.200 -91.000 HIS 196 0.900 -22.034 32.345 18.058 -99.200 -91.000 HIS 206 0.900 -23.735 54.434 0.680 -99.200 -91.000 HIS 209 0.900 -24.276 53.096 -7.253 -99.200 -91.000 TYR 232 0.840 -19.656 60.556 -4.721 -99.200 -91.000 HIS 238 0.900 -10.877 42.727 -4.483 -99.200 -91.000 PHE 257 1.000 0.239 38.034 -15.724 -99.200 -91.000 TYR 277 0.840 -11.646 34.067 -3.680 -99.200 -91.000 TYR 280 0.840 -23.485 43.350 -4.338 -99.200 -91.000 HIS 281 0.900 -17.056 46.758 -11.864 -99.200 -91.000 TYR 287 0.840 -24.371 40.765 -9.169 -99.200 -91.000 TRP 301 1.040 11.486 29.018 -4.624 -99.200 -91.000 TRP6 301 1.020 10.994 27.274 -6.135 -99.200 -91.000 HIS 315 0.900 12.374 38.176 -12.065 -99.200 -91.000 TYR 337 0.840 -1.420 24.428 -8.651 -99.200 -91.000 PHE 338 1.000 6.401 26.878 -6.986 -99.200 -91.000 PHE 345 1.000 -1.660 24.850 1.662 -99.200 -91.000 PHE 350 1.000 9.562 23.591 -11.925 -99.200 -91.000 HIS 357 0.900 14.000 19.258 -20.269 -99.200 -91.000 HIS 361 0.900 14.733 23.673 -22.450 -99.200 -91.000 TRP 363 1.040 12.235 32.855 -16.566 -99.200 -91.000 TRP6 363 1.020 12.040 33.456 -14.288 -99.200 -91.000 PHE 374 1.000 -3.219 35.022 -14.057 -99.200 -91.000 HIS 376 0.900 -8.499 25.220 -13.401 -99.200 -91.000 HIS 377 0.900 -7.979 31.252 -11.228 -99.200 -91.000 HIS 386 0.900 -19.637 35.169 -13.600 -99.200 -91.000 PHE 391 1.000 -9.628 37.251 -21.774 -99.200 -91.000 PHE 392 1.000 -9.076 45.575 -20.719 -99.200 -91.000 TRP 403 1.040 4.687 35.078 -17.359 -99.200 -91.000 TRP6 403 1.020 4.549 35.954 -15.165 -99.200 -91.000 TRP 428 1.040 -13.909 57.052 -13.782 -99.200 -91.000 TRP6 428 1.020 -12.734 58.880 -14.696 -99.200 -91.000 TRP 440 1.040 -19.723 53.953 -14.136 -99.200 -91.000 TRP6 440 1.020 -18.939 54.197 -11.963 -99.200 -91.000 TYR 463 0.840 2.002 27.944 -24.930 -99.200 -91.000 TYR 467 0.840 -6.272 24.132 -19.546 -99.200 -91.000 PHE 470 1.000 -1.998 23.742 -14.986 -99.200 -91.000 TYR 474 0.840 -4.702 19.619 -8.703 -99.200 -91.000 HIS 478 0.900 -6.942 15.805 -5.115 -99.200 -91.000 PHE 480 1.000 3.118 11.938 -3.909 -99.200 -91.000 PHE 481 1.000 0.242 17.366 -5.295 -99.200 -91.000 HIS 482 0.900 -5.306 16.585 -1.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifrA1 ARG 7 HA -0.07 -0.04 0.27 -0.75 4.34 3.75 3ifrA1 ARG 7 HB2 -0.07 -0.02 0.07 -0.04 1.90 1.84 3ifrA1 ARG 7 HB3 -0.08 -0.05 0.04 -0.04 1.80 1.67 3ifrA1 ARG 7 HG2 -0.12 -0.04 -0.25 -0.04 1.67 1.22 3ifrA1 ARG 7 HG3 -0.09 -0.00 0.00 -0.04 1.67 1.53 3ifrA1 ARG 7 HD2 -0.10 0.10 0.04 -0.04 3.22 3.22 3ifrA1 ARG 7 HD3 -0.08 -0.07 0.04 -0.04 3.22 3.07 3ifrA1 GLN 8 H -0.10 0.20 0.20 -0.55 8.47 8.23 3ifrA1 GLN 8 HA -0.07 0.32 0.87 -0.75 4.36 4.73 3ifrA1 GLN 8 HB2 -0.14 0.30 -0.02 -0.04 2.15 2.25 3ifrA1 GLN 8 HB3 -0.16 -0.12 -0.20 -0.04 2.02 1.50 3ifrA1 GLN 8 HG2 -0.04 0.06 -0.08 -0.04 2.40 2.30 3ifrA1 GLN 8 HG3 -0.05 0.02 -0.14 -0.04 2.39 2.18 3ifrA1 GLN 8 HE21 0.05 0.64 0.01 -0.04 6.97 7.63 3ifrA1 GLN 8 HE22 0.01 -0.06 -0.09 -0.04 7.69 7.51 3ifrA1 VAL 9 H -0.07 0.52 0.42 -0.55 8.24 8.56 3ifrA1 VAL 9 HA -0.09 0.08 0.96 -0.75 4.13 4.33 3ifrA1 VAL 9 HB -0.12 0.02 -0.38 -0.04 2.12 1.60 3ifrA1 VAL 9 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.65 3ifrA1 VAL 9 HG23 -0.13 0.02 -0.29 -0.04 0.95 0.50 3ifrA1 ILE 10 H -0.02 0.58 0.42 -0.55 8.25 8.67 3ifrA1 ILE 10 HA 0.02 0.33 1.35 -0.75 4.18 5.13 3ifrA1 ILE 10 HB 0.01 0.01 0.20 -0.04 1.89 2.06 3ifrA1 ILE 10 HG12 0.06 0.07 0.02 -0.04 1.49 1.59 3ifrA1 ILE 10 HG13 -0.09 -0.10 -0.24 -0.04 1.21 0.74 3ifrA1 ILE 10 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.72 3ifrA1 ILE 10 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 3ifrA1 GLY 11 H 0.05 0.35 0.30 -0.55 8.43 8.59 3ifrA1 GLY 11 HA2 0.04 0.29 0.97 -0.51 4.01 4.80 3ifrA1 GLY 11 HA3 0.05 0.10 0.44 -0.51 4.01 4.08 3ifrA1 LEU 12 H 0.04 0.59 0.38 -0.55 8.37 8.83 3ifrA1 LEU 12 HA 0.04 0.25 1.11 -0.75 4.35 5.00 3ifrA1 LEU 12 HB2 0.06 0.06 -0.09 -0.04 1.64 1.62 3ifrA1 LEU 12 HB3 0.06 -0.01 0.11 -0.04 1.64 1.75 3ifrA1 LEU 12 HG 0.05 -0.09 -0.30 -0.04 1.64 1.27 3ifrA1 LEU 12 HD13 0.05 0.03 -0.14 -0.04 0.93 0.82 3ifrA1 LEU 12 HD23 0.10 0.00 -0.13 -0.04 0.89 0.82 3ifrA1 ASP 13 H 0.03 0.91 0.37 -0.55 8.40 9.16 3ifrA1 ASP 13 HA -0.01 0.19 0.90 -0.75 4.63 4.96 3ifrA1 ASP 13 HB2 0.01 -0.08 -0.18 -0.04 2.71 2.41 3ifrA1 ASP 13 HB3 0.02 0.09 0.19 -0.04 2.70 2.95 3ifrA1 ILE 14 H -0.02 0.78 0.32 -0.55 8.25 8.78 3ifrA1 ILE 14 HA -0.06 0.12 0.74 -0.75 4.18 4.23 3ifrA1 ILE 14 HB -0.13 -0.04 0.27 -0.04 1.89 1.95 3ifrA1 ILE 14 HG12 -0.06 -0.02 -0.09 -0.04 1.49 1.27 3ifrA1 ILE 14 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.20 3ifrA1 ILE 14 HG23 -0.86 -0.01 -0.05 -0.04 0.93 -0.03 3ifrA1 ILE 14 HD13 0.06 0.01 -0.17 -0.04 0.88 0.74 3ifrA1 GLY 15 H -0.01 0.54 0.26 -0.55 8.43 8.68 3ifrA1 GLY 15 HA2 -0.01 -0.02 0.46 -0.51 4.01 3.94 3ifrA1 GLY 15 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 3ifrA1 THR 16 H 0.04 0.10 0.18 -0.55 8.28 8.05 3ifrA1 THR 16 HA 0.09 0.13 0.32 -0.75 4.39 4.18 3ifrA1 THR 16 HB 0.05 -0.06 0.15 -0.04 4.32 4.43 3ifrA1 THR 16 HG23 0.07 0.02 -0.19 -0.04 1.22 1.09 3ifrA1 THR 17 H 0.06 0.03 0.05 -0.55 8.28 7.87 3ifrA1 THR 17 HA 0.09 0.41 1.00 -0.75 4.39 5.14 3ifrA1 THR 17 HB 0.06 0.05 0.24 -0.04 4.32 4.63 3ifrA1 THR 17 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.18 3ifrA1 SER 18 H 0.07 0.07 -0.38 -0.55 8.46 7.67 3ifrA1 SER 18 HA 0.07 0.29 0.83 -0.75 4.49 4.92 3ifrA1 SER 18 HB2 0.05 0.01 -0.53 -0.04 3.95 3.43 3ifrA1 SER 18 HB3 0.04 -0.09 -0.07 -0.04 3.93 3.77 3ifrA1 THR 19 H 0.06 0.84 0.32 -0.55 8.28 8.96 3ifrA1 THR 19 HA 0.04 0.24 1.21 -0.75 4.39 5.12 3ifrA1 THR 19 HB 0.07 0.01 0.11 -0.04 4.32 4.47 3ifrA1 THR 19 HG23 0.06 0.00 -0.26 -0.04 1.22 0.98 3ifrA1 ILE 20 H 0.03 0.46 0.36 -0.55 8.25 8.56 3ifrA1 ILE 20 HA 0.03 0.40 1.10 -0.75 4.18 4.96 3ifrA1 ILE 20 HB 0.03 -0.13 0.14 -0.04 1.89 1.89 3ifrA1 ILE 20 HG12 0.03 0.06 -0.14 -0.04 1.49 1.40 3ifrA1 ILE 20 HG13 0.03 -0.15 -0.56 -0.04 1.21 0.49 3ifrA1 ILE 20 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 3ifrA1 ILE 20 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 3ifrA1 ALA 21 H 0.03 0.78 0.46 -0.55 8.40 9.13 3ifrA1 ALA 21 HA 0.04 0.26 1.11 -0.75 4.34 5.00 3ifrA1 ALA 21 HB3 0.05 0.01 -0.05 -0.04 1.41 1.37 3ifrA1 ILE 22 H 0.05 0.66 0.40 -0.55 8.25 8.81 3ifrA1 ILE 22 HA 0.06 0.32 1.16 -0.75 4.18 4.97 3ifrA1 ILE 22 HB 0.05 0.10 0.05 -0.04 1.89 2.05 3ifrA1 ILE 22 HG12 0.05 0.03 0.13 -0.04 1.49 1.66 3ifrA1 ILE 22 HG13 0.06 0.02 -0.24 -0.04 1.21 1.01 3ifrA1 ILE 22 HG23 0.04 -0.03 -0.22 -0.04 0.93 0.68 3ifrA1 ILE 22 HD13 0.05 -0.01 -0.32 -0.04 0.88 0.57 3ifrA1 LEU 23 H 0.07 0.60 0.38 -0.55 8.37 8.87 3ifrA1 LEU 23 HA 0.06 0.25 1.07 -0.75 4.35 4.97 3ifrA1 LEU 23 HB2 0.19 0.01 -0.00 -0.04 1.64 1.79 3ifrA1 LEU 23 HB3 0.12 -0.13 0.19 -0.04 1.64 1.78 3ifrA1 LEU 23 HG 0.06 -0.01 -0.25 -0.04 1.64 1.40 3ifrA1 LEU 23 HD13 -0.06 0.02 -0.04 -0.04 0.93 0.81 3ifrA1 LEU 23 HD23 0.29 0.02 -0.07 -0.04 0.89 1.09 3ifrA1 VAL 24 H 0.02 0.72 0.40 -0.55 8.24 8.83 3ifrA1 VAL 24 HA 0.05 0.20 1.21 -0.75 4.13 4.84 3ifrA1 VAL 24 HB 0.05 -0.01 0.05 -0.04 2.12 2.16 3ifrA1 VAL 24 HG13 0.11 0.02 -0.40 -0.04 0.97 0.66 3ifrA1 VAL 24 HG23 0.08 -0.03 -0.22 -0.04 0.95 0.74 3ifrA1 ARG 25 H 0.03 0.50 0.27 -0.55 8.46 8.71 3ifrA1 ARG 25 HA -0.01 0.19 0.79 -0.75 4.34 4.56 3ifrA1 ARG 25 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 3ifrA1 ARG 25 HB3 0.02 -0.10 0.13 -0.04 1.80 1.81 3ifrA1 ARG 25 HG2 0.01 0.21 -0.32 -0.04 1.67 1.52 3ifrA1 ARG 25 HG3 -0.00 0.07 -0.04 -0.04 1.67 1.65 3ifrA1 ARG 25 HD2 0.01 -0.09 -0.08 -0.04 3.22 3.02 3ifrA1 ARG 25 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 3ifrA1 LEU 26 H -0.03 0.93 0.22 -0.55 8.37 8.95 3ifrA1 LEU 26 HA 0.07 -0.07 0.43 -0.75 4.35 4.02 3ifrA1 LEU 26 HB2 -0.08 0.14 0.08 -0.04 1.64 1.74 3ifrA1 LEU 26 HB3 -0.06 -0.06 -0.00 -0.04 1.64 1.47 3ifrA1 LEU 26 HG -0.05 -0.03 -0.12 -0.04 1.64 1.40 3ifrA1 LEU 26 HD13 -0.25 0.00 -0.18 -0.04 0.93 0.47 3ifrA1 LEU 26 HD23 -0.11 -0.02 -0.19 -0.04 0.89 0.53 3ifrA1 PRO 27 HA 0.11 0.04 0.33 -0.51 4.44 4.40 3ifrA1 PRO 27 HB2 0.12 0.04 -0.05 -0.04 2.28 2.34 3ifrA1 PRO 27 HB3 0.09 0.02 0.03 -0.04 2.02 2.12 3ifrA1 PRO 27 HG2 0.04 0.01 0.03 -0.04 2.03 2.06 3ifrA1 PRO 27 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 3ifrA1 PRO 27 HD2 0.03 0.01 0.14 -0.04 3.68 3.82 3ifrA1 PRO 27 HD3 0.01 0.17 0.48 -0.04 3.65 4.27 3ifrA1 ASP 28 H 0.06 0.24 0.08 -0.55 8.40 8.22 3ifrA1 ASP 28 HA 0.07 0.22 0.88 -0.75 4.63 5.04 3ifrA1 ASP 28 HB2 0.02 0.17 0.12 -0.04 2.71 2.98 3ifrA1 ASP 28 HB3 0.04 -0.05 -0.34 -0.04 2.70 2.31 3ifrA1 THR 29 H 0.06 0.49 0.14 -0.55 8.28 8.43 3ifrA1 THR 29 HA 0.03 0.18 0.98 -0.75 4.39 4.83 3ifrA1 THR 29 HB 0.03 0.02 0.09 -0.04 4.32 4.42 3ifrA1 THR 29 HG23 0.03 0.00 -0.17 -0.04 1.22 1.03 3ifrA1 VAL 30 H 0.03 0.23 0.14 -0.55 8.24 8.08 3ifrA1 VAL 30 HA 0.05 0.17 0.96 -0.75 4.13 4.55 3ifrA1 VAL 30 HB 0.03 -0.00 0.18 -0.04 2.12 2.29 3ifrA1 VAL 30 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 3ifrA1 VAL 30 HG23 0.03 0.00 -0.07 -0.04 0.95 0.88 3ifrA1 VAL 31 H 0.05 0.38 0.26 -0.55 8.24 8.38 3ifrA1 VAL 31 HA 0.04 0.05 0.47 -0.75 4.13 3.94 3ifrA1 VAL 31 HB 0.08 -0.02 0.02 -0.04 2.12 2.15 3ifrA1 VAL 31 HG13 0.08 0.02 -0.07 -0.04 0.97 0.96 3ifrA1 VAL 31 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.88 3ifrA1 ALA 32 H 0.06 0.29 0.16 -0.55 8.40 8.37 3ifrA1 ALA 32 HA 0.04 0.15 0.67 -0.75 4.34 4.44 3ifrA1 ALA 32 HB3 0.07 0.02 -0.08 -0.04 1.41 1.38 3ifrA1 VAL 33 H 0.03 0.29 0.18 -0.55 8.24 8.18 3ifrA1 VAL 33 HA 0.04 0.28 1.08 -0.75 4.13 4.78 3ifrA1 VAL 33 HB 0.03 -0.02 0.08 -0.04 2.12 2.16 3ifrA1 VAL 33 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 3ifrA1 VAL 33 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 3ifrA1 ALA 34 H 0.03 0.72 0.38 -0.55 8.40 8.99 3ifrA1 ALA 34 HA 0.01 0.16 0.83 -0.75 4.34 4.58 3ifrA1 ALA 34 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 3ifrA1 SER 35 H 0.01 0.22 0.21 -0.55 8.46 8.37 3ifrA1 SER 35 HA 0.03 0.43 1.04 -0.75 4.49 5.23 3ifrA1 SER 35 HB2 0.03 -0.06 0.06 -0.04 3.95 3.94 3ifrA1 SER 35 HB3 0.03 -0.03 -0.15 -0.04 3.93 3.74 3ifrA1 ARG 36 H 0.04 0.35 0.33 -0.55 8.46 8.62 3ifrA1 ARG 36 HA 0.03 0.14 0.68 -0.75 4.34 4.43 3ifrA1 ARG 36 HB2 0.04 -0.08 0.06 -0.04 1.90 1.88 3ifrA1 ARG 36 HB3 0.04 0.08 0.07 -0.04 1.80 1.94 3ifrA1 ARG 36 HG2 0.01 -0.01 -0.41 -0.04 1.67 1.22 3ifrA1 ARG 36 HG3 0.00 -0.01 0.00 -0.04 1.67 1.62 3ifrA1 ARG 36 HD2 0.01 -0.05 0.10 -0.04 3.22 3.24 3ifrA1 ARG 36 HD3 0.01 0.16 0.30 -0.04 3.22 3.65 3ifrA1 PRO 37 HA 0.06 0.22 0.64 -0.51 4.44 4.85 3ifrA1 PRO 37 HB2 0.04 -0.01 -0.03 -0.04 2.28 2.24 3ifrA1 PRO 37 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 3ifrA1 PRO 37 HG2 0.03 0.04 0.08 -0.04 2.03 2.13 3ifrA1 PRO 37 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 3ifrA1 PRO 37 HD2 0.03 0.11 0.21 -0.04 3.68 3.99 3ifrA1 PRO 37 HD3 0.03 0.15 0.23 -0.04 3.65 4.02 3ifrA1 THR 38 H 0.08 0.57 0.04 -0.55 8.28 8.42 3ifrA1 THR 38 HA 0.12 0.12 0.77 -0.75 4.39 4.66 3ifrA1 THR 38 HB 0.15 -0.02 -0.41 -0.04 4.32 4.00 3ifrA1 THR 38 HG23 0.32 0.02 -0.16 -0.04 1.22 1.36 3ifrA1 THR 39 H 0.09 0.09 0.10 -0.55 8.28 8.01 3ifrA1 THR 39 HA 0.06 0.15 0.75 -0.75 4.39 4.61 3ifrA1 THR 39 HB 0.03 -0.08 0.11 -0.04 4.32 4.34 3ifrA1 THR 39 HG23 0.03 0.01 -0.24 -0.04 1.22 0.98 3ifrA1 LEU 40 H 0.07 0.18 0.20 -0.55 8.37 8.28 3ifrA1 LEU 40 HA 0.09 0.19 0.86 -0.75 4.35 4.74 3ifrA1 LEU 40 HB2 0.08 0.02 0.11 -0.04 1.64 1.81 3ifrA1 LEU 40 HB3 0.06 -0.03 0.20 -0.04 1.64 1.82 3ifrA1 LEU 40 HG 0.06 0.06 -0.12 -0.04 1.64 1.60 3ifrA1 LEU 40 HD13 0.08 0.02 -0.00 -0.04 0.93 0.99 3ifrA1 LEU 40 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 3ifrA1 SER 41 H 0.06 0.68 0.27 -0.55 8.46 8.92 3ifrA1 SER 41 HA 0.04 0.17 0.92 -0.75 4.49 4.86 3ifrA1 SER 41 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 3ifrA1 SER 41 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.89 3ifrA1 SER 42 H 0.03 0.20 -0.02 -0.55 8.46 8.12 3ifrA1 SER 42 HA 0.16 0.06 0.29 -0.75 4.49 4.25 3ifrA1 SER 42 HB2 0.13 0.04 0.14 -0.04 3.95 4.22 3ifrA1 SER 42 HB3 0.10 0.17 0.08 -0.04 3.93 4.23 3ifrA1 PRO 43 HA -0.26 0.07 0.44 -0.51 4.44 4.18 3ifrA1 PRO 43 HB2 -0.62 0.04 -0.01 -0.04 2.28 1.66 3ifrA1 PRO 43 HB3 -0.29 0.03 0.07 -0.04 2.02 1.80 3ifrA1 PRO 43 HG2 0.29 0.07 -0.02 -0.04 2.03 2.32 3ifrA1 PRO 43 HG3 0.04 0.01 -0.04 -0.04 2.03 2.00 3ifrA1 PRO 43 HD2 0.48 0.09 0.05 -0.04 3.68 4.26 3ifrA1 PRO 43 HD3 0.17 0.12 -0.29 -0.04 3.65 3.60 3ifrA1 HIS 44 H -0.44 0.14 -0.11 -0.55 8.41 7.46 3ifrA1 HIS 44 HA -0.31 0.21 0.64 -0.75 4.63 4.42 3ifrA1 HIS 44 HB2 -1.70 -0.04 -0.05 -0.04 3.26 1.44 3ifrA1 HIS 44 HB3 -0.49 0.05 0.11 -0.04 3.20 2.83 3ifrA1 HIS 44 HD2 -0.26 0.01 0.09 -0.04 6.97 6.76 3ifrA1 HIS 44 HE1 -0.34 -0.01 -0.06 -0.04 7.75 7.30 3ifrA1 PRO 45 HA 0.04 0.03 0.32 -0.51 4.44 4.31 3ifrA1 PRO 45 HB2 0.04 0.04 0.05 -0.04 2.28 2.38 3ifrA1 PRO 45 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 3ifrA1 PRO 45 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 3ifrA1 PRO 45 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 3ifrA1 PRO 45 HD2 -0.04 0.10 0.20 -0.04 3.68 3.90 3ifrA1 PRO 45 HD3 -0.02 0.17 0.18 -0.04 3.65 3.93 3ifrA1 GLY 46 H 0.09 0.15 0.18 -0.55 8.43 8.31 3ifrA1 GLY 46 HA2 0.09 0.04 0.34 -0.51 4.01 3.98 3ifrA1 GLY 46 HA3 0.13 0.09 0.26 -0.51 4.01 3.98 3ifrA1 TRP 47 H 0.40 0.54 -0.56 -0.55 7.97 7.81 3ifrA1 TRP 47 HA -0.09 -0.03 0.75 -0.75 4.62 4.50 3ifrA1 TRP 47 HB2 -0.01 0.11 0.15 -0.04 3.23 3.43 3ifrA1 TRP 47 HB3 -0.05 -0.02 -0.00 -0.04 3.23 3.11 3ifrA1 TRP 47 HD1 -0.03 0.11 -0.29 -0.04 7.22 6.97 3ifrA1 TRP 47 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.12 3ifrA1 TRP 47 HE3 -0.02 -0.03 -0.03 -0.04 7.59 7.46 3ifrA1 TRP 47 HZ2 0.30 0.03 -0.03 -0.04 7.44 7.69 3ifrA1 TRP 47 HZ3 0.11 0.01 -0.04 -0.04 7.13 7.17 3ifrA1 TRP 47 HH2 0.37 0.03 -0.04 -0.04 7.19 7.51 3ifrA1 ALA 48 H -0.07 0.15 0.16 -0.55 8.40 8.09 3ifrA1 ALA 48 HA 0.08 0.35 0.80 -0.75 4.34 4.82 3ifrA1 ALA 48 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.31 3ifrA1 GLU 49 H 0.07 0.73 0.31 -0.55 8.60 9.17 3ifrA1 GLU 49 HA 0.02 0.37 1.28 -0.75 4.29 5.20 3ifrA1 GLU 49 HB2 0.07 -0.09 -0.03 -0.04 2.09 2.00 3ifrA1 GLU 49 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 3ifrA1 GLU 49 HG2 -0.09 0.11 -0.20 -0.04 2.34 2.12 3ifrA1 GLU 49 HG3 0.12 -0.13 -0.29 -0.04 2.34 2.00 3ifrA1 GLU 50 H 0.02 0.55 0.34 -0.55 8.60 8.95 3ifrA1 GLU 50 HA -0.01 0.21 0.64 -0.75 4.29 4.37 3ifrA1 GLU 50 HB2 0.22 -0.08 -0.01 -0.04 2.09 2.18 3ifrA1 GLU 50 HB3 0.08 -0.02 0.19 -0.04 1.99 2.20 3ifrA1 GLU 50 HG2 0.14 0.26 -0.04 -0.04 2.34 2.66 3ifrA1 GLU 50 HG3 0.24 -0.12 -0.28 -0.04 2.34 2.14 3ifrA1 ASP 51 H -0.23 0.25 0.18 -0.55 8.40 8.05 3ifrA1 ASP 51 HA -0.28 0.23 0.86 -0.75 4.63 4.69 3ifrA1 ASP 51 HB2 -0.11 0.11 0.10 -0.04 2.71 2.77 3ifrA1 ASP 51 HB3 -0.16 -0.05 0.28 -0.04 2.70 2.74 3ifrA1 PRO 52 HA -1.54 0.04 0.36 -0.51 4.44 2.79 3ifrA1 PRO 52 HB2 -0.40 0.09 0.00 -0.04 2.28 1.94 3ifrA1 PRO 52 HB3 -0.47 0.07 0.08 -0.04 2.02 1.67 3ifrA1 PRO 52 HG2 -0.44 0.13 0.10 -0.04 2.03 1.77 3ifrA1 PRO 52 HG3 -0.66 0.03 0.08 -0.04 2.03 1.44 3ifrA1 PRO 52 HD2 -0.32 0.14 0.26 -0.04 3.68 3.72 3ifrA1 PRO 52 HD3 -0.47 0.25 0.40 -0.04 3.65 3.79 3ifrA1 ALA 53 H -0.16 0.10 -0.37 -0.55 8.40 7.42 3ifrA1 ALA 53 HA 0.21 0.16 0.47 -0.75 4.34 4.43 3ifrA1 ALA 53 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 3ifrA1 GLN 54 H -0.11 0.24 -0.15 -0.55 8.47 7.90 3ifrA1 GLN 54 HA 0.06 0.11 0.70 -0.75 4.36 4.48 3ifrA1 GLN 54 HB2 -0.03 -0.04 0.16 -0.04 2.15 2.20 3ifrA1 GLN 54 HB3 -0.04 0.05 0.15 -0.04 2.02 2.14 3ifrA1 GLN 54 HG2 0.08 0.02 0.03 -0.04 2.40 2.49 3ifrA1 GLN 54 HG3 0.04 0.03 0.07 -0.04 2.39 2.48 3ifrA1 GLN 54 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.91 3ifrA1 GLN 54 HE22 0.04 0.06 0.01 -0.04 7.69 7.76 3ifrA1 TRP 55 H -0.08 0.27 -0.12 -0.55 7.97 7.49 3ifrA1 TRP 55 HA 0.11 0.04 0.39 -0.75 4.62 4.41 3ifrA1 TRP 55 HB2 0.25 0.17 0.10 -0.04 3.23 3.71 3ifrA1 TRP 55 HB3 0.18 -0.03 -0.01 -0.04 3.23 3.34 3ifrA1 TRP 55 HD1 0.09 0.01 -0.09 -0.04 7.22 7.19 3ifrA1 TRP 55 HE1 0.07 0.06 -0.10 -0.04 10.20 10.19 3ifrA1 TRP 55 HE3 0.26 0.13 0.03 -0.04 7.59 7.96 3ifrA1 TRP 55 HZ2 0.04 0.01 -0.11 -0.04 7.44 7.34 3ifrA1 TRP 55 HZ3 0.02 0.09 -0.05 -0.04 7.13 7.15 3ifrA1 TRP 55 HH2 0.01 -0.00 -0.14 -0.04 7.19 7.02 3ifrA1 TRP 56 H 0.49 0.39 -0.30 -0.55 7.97 8.00 3ifrA1 TRP 56 HA 0.14 0.03 0.18 -0.75 4.62 4.21 3ifrA1 TRP 56 HB2 0.14 0.04 0.05 -0.04 3.23 3.43 3ifrA1 TRP 56 HB3 0.11 0.04 0.13 -0.04 3.23 3.46 3ifrA1 TRP 56 HD1 0.04 -0.02 -0.09 -0.04 7.22 7.11 3ifrA1 TRP 56 HE1 0.01 -0.01 -0.07 -0.04 10.20 10.09 3ifrA1 TRP 56 HE3 0.03 -0.08 -0.05 -0.04 7.59 7.45 3ifrA1 TRP 56 HZ2 -0.00 -0.01 -0.10 -0.04 7.44 7.28 3ifrA1 TRP 56 HZ3 -0.01 0.00 -0.17 -0.04 7.13 6.92 3ifrA1 TRP 56 HH2 -0.01 0.03 -0.17 -0.04 7.19 7.00 3ifrA1 ASP 57 H 0.17 0.48 -0.11 -0.55 8.40 8.39 3ifrA1 ASP 57 HA -0.24 0.07 0.58 -0.75 4.63 4.28 3ifrA1 ASP 57 HB2 0.06 0.18 0.22 -0.04 2.71 3.14 3ifrA1 ASP 57 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 3ifrA1 ASN 58 H 0.08 0.84 -0.05 -0.55 8.53 8.86 3ifrA1 ASN 58 HA 0.01 -0.01 0.51 -0.75 4.76 4.51 3ifrA1 ASN 58 HB2 0.16 0.13 0.20 -0.04 2.88 3.33 3ifrA1 ASN 58 HB3 0.08 -0.10 -0.03 -0.04 2.79 2.70 3ifrA1 ASN 58 HD21 0.11 0.45 -0.26 -0.04 7.03 7.29 3ifrA1 ASN 58 HD22 0.15 -0.13 -0.20 -0.04 7.74 7.53 3ifrA1 ALA 59 H 0.03 0.74 -0.15 -0.55 8.40 8.47 3ifrA1 ALA 59 HA -0.01 -0.07 0.12 -0.75 4.34 3.62 3ifrA1 ALA 59 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.37 3ifrA1 ARG 60 H -0.55 0.62 -0.05 -0.55 8.46 7.92 3ifrA1 ARG 60 HA -0.36 -0.00 0.54 -0.75 4.34 3.77 3ifrA1 ARG 60 HB2 -0.41 0.05 0.19 -0.04 1.90 1.69 3ifrA1 ARG 60 HB3 -0.29 0.09 0.02 -0.04 1.80 1.58 3ifrA1 ARG 60 HG2 -0.65 -0.00 -0.21 -0.04 1.67 0.77 3ifrA1 ARG 60 HG3 -1.74 0.04 0.03 -0.04 1.67 -0.04 3ifrA1 ARG 60 HD2 -0.61 -0.08 -0.07 -0.04 3.22 2.41 3ifrA1 ARG 60 HD3 -0.54 -0.06 -0.02 -0.04 3.22 2.56 3ifrA1 ALA 61 H -0.15 0.51 -0.22 -0.55 8.40 8.00 3ifrA1 ALA 61 HA -0.09 0.02 0.36 -0.75 4.34 3.87 3ifrA1 ALA 61 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 3ifrA1 VAL 62 H -0.05 0.55 -0.14 -0.55 8.24 8.04 3ifrA1 VAL 62 HA -0.02 -0.01 0.36 -0.75 4.13 3.71 3ifrA1 VAL 62 HB -0.01 0.28 -0.01 -0.04 2.12 2.34 3ifrA1 VAL 62 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 3ifrA1 VAL 62 HG23 0.01 -0.02 -0.36 -0.04 0.95 0.54 3ifrA1 LEU 63 H -0.04 0.59 -0.10 -0.55 8.37 8.28 3ifrA1 LEU 63 HA 0.08 -0.03 0.49 -0.75 4.35 4.13 3ifrA1 LEU 63 HB2 -0.02 0.15 0.19 -0.04 1.64 1.92 3ifrA1 LEU 63 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.64 3ifrA1 LEU 63 HG 0.01 0.12 0.04 -0.04 1.64 1.77 3ifrA1 LEU 63 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.77 3ifrA1 LEU 63 HD23 0.10 -0.03 -0.10 -0.04 0.89 0.81 3ifrA1 ALA 64 H -0.07 0.57 0.01 -0.55 8.40 8.36 3ifrA1 ALA 64 HA -0.17 0.03 0.49 -0.75 4.34 3.94 3ifrA1 ALA 64 HB3 -0.10 0.03 0.07 -0.04 1.41 1.36 3ifrA1 GLU 65 H -0.07 0.55 -0.29 -0.55 8.60 8.24 3ifrA1 GLU 65 HA -0.09 -0.02 0.40 -0.75 4.29 3.82 3ifrA1 GLU 65 HB2 -0.05 0.10 0.13 -0.04 2.09 2.23 3ifrA1 GLU 65 HB3 -0.03 0.04 0.13 -0.04 1.99 2.09 3ifrA1 GLU 65 HG2 -0.03 -0.03 -0.10 -0.04 2.34 2.14 3ifrA1 GLU 65 HG3 -0.04 -0.04 0.07 -0.04 2.34 2.28 3ifrA1 LEU 66 H -0.04 0.50 -0.32 -0.55 8.37 7.96 3ifrA1 LEU 66 HA 0.03 -0.06 0.31 -0.75 4.35 3.87 3ifrA1 LEU 66 HB2 0.10 0.27 0.20 -0.04 1.64 2.17 3ifrA1 LEU 66 HB3 0.32 -0.01 -0.12 -0.04 1.64 1.79 3ifrA1 LEU 66 HG 0.18 -0.08 -0.17 -0.04 1.64 1.53 3ifrA1 LEU 66 HD13 0.06 0.04 -0.23 -0.04 0.93 0.76 3ifrA1 LEU 66 HD23 0.16 -0.02 -0.28 -0.04 0.89 0.70 3ifrA1 LYS 67 H -0.47 0.46 -0.20 -0.55 8.42 7.66 3ifrA1 LYS 67 HA -1.19 0.04 0.34 -0.75 4.32 2.75 3ifrA1 LYS 67 HB2 -1.60 0.05 0.05 -0.04 1.87 0.34 3ifrA1 LYS 67 HB3 -0.69 0.15 0.07 -0.04 1.79 1.27 3ifrA1 LYS 67 HG2 -0.97 -0.10 -0.14 -0.04 1.46 0.21 3ifrA1 LYS 67 HG3 -3.43 0.00 -0.05 -0.04 1.46 -2.05 3ifrA1 LYS 67 HD2 -0.51 0.06 -0.03 -0.04 1.69 1.16 3ifrA1 LYS 67 HD3 -0.43 -0.06 -0.05 -0.04 1.68 1.10 3ifrA1 LYS 67 HE2 -0.26 -0.11 -0.03 -0.04 2.99 2.55 3ifrA1 LYS 67 HE3 -0.24 0.02 -0.03 -0.04 2.99 2.70 3ifrA1 THR 68 H -0.26 0.42 -0.28 -0.55 8.28 7.62 3ifrA1 THR 68 HA -0.17 -0.03 0.37 -0.75 4.39 3.81 3ifrA1 THR 68 HB -0.13 0.09 0.17 -0.04 4.32 4.42 3ifrA1 THR 68 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.92 3ifrA1 THR 69 H -0.09 0.65 -0.11 -0.55 8.28 8.18 3ifrA1 THR 69 HA -0.03 0.02 0.63 -0.75 4.39 4.25 3ifrA1 THR 69 HB -0.01 0.11 0.17 -0.04 4.32 4.54 3ifrA1 THR 69 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 3ifrA1 ALA 70 H -0.01 0.57 -0.06 -0.55 8.40 8.35 3ifrA1 ALA 70 HA 0.05 0.04 0.30 -0.75 4.34 3.98 3ifrA1 ALA 70 HB3 0.17 -0.01 -0.03 -0.04 1.41 1.50 3ifrA1 GLY 71 H -0.06 0.26 -0.51 -0.55 8.43 7.57 3ifrA1 GLY 71 HA2 -0.06 0.04 0.31 -0.51 4.01 3.79 3ifrA1 GLY 71 HA3 0.00 0.04 0.51 -0.51 4.01 4.05 3ifrA1 GLU 72 H -0.02 0.11 0.14 -0.55 8.60 8.29 3ifrA1 GLU 72 HA 0.11 0.16 0.40 -0.75 4.29 4.21 3ifrA1 GLU 72 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.16 3ifrA1 GLU 72 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 3ifrA1 GLU 72 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 3ifrA1 GLU 72 HG3 0.13 0.07 0.10 -0.04 2.34 2.60 3ifrA1 SER 73 H 0.05 0.05 -0.12 -0.55 8.46 7.89 3ifrA1 SER 73 HA 0.06 0.12 0.56 -0.75 4.49 4.48 3ifrA1 SER 73 HB2 0.03 0.00 0.10 -0.04 3.95 4.04 3ifrA1 SER 73 HB3 0.03 -0.07 0.09 -0.04 3.93 3.94 3ifrA1 ASP 74 H 0.11 0.31 -0.61 -0.55 8.40 7.67 3ifrA1 ASP 74 HA 0.07 0.16 0.62 -0.75 4.63 4.73 3ifrA1 ASP 74 HB2 0.06 -0.07 -0.08 -0.04 2.71 2.57 3ifrA1 ASP 74 HB3 0.09 0.22 0.05 -0.04 2.70 3.01 3ifrA1 TRP 75 H 0.25 0.30 -0.33 -0.55 7.97 7.64 3ifrA1 TRP 75 HA -0.00 0.07 0.75 -0.75 4.62 4.68 3ifrA1 TRP 75 HB2 -0.00 0.20 -0.05 -0.04 3.23 3.33 3ifrA1 TRP 75 HB3 -0.00 0.03 0.25 -0.04 3.23 3.47 3ifrA1 TRP 75 HD1 -0.00 -0.03 0.00 -0.04 7.22 7.15 3ifrA1 TRP 75 HE1 -0.00 0.09 -0.05 -0.04 10.20 10.19 3ifrA1 TRP 75 HE3 -0.00 0.09 -0.10 -0.04 7.59 7.53 3ifrA1 TRP 75 HZ2 -0.00 0.02 -0.21 -0.04 7.44 7.20 3ifrA1 TRP 75 HZ3 0.00 -0.05 -0.25 -0.04 7.13 6.79 3ifrA1 TRP 75 HH2 -0.00 -0.01 -0.12 -0.04 7.19 7.02 3ifrA1 ARG 76 H -0.23 0.14 -0.14 -0.55 8.46 7.68 3ifrA1 ARG 76 HA -0.29 0.17 0.54 -0.75 4.34 4.00 3ifrA1 ARG 76 HB2 -0.11 -0.02 0.14 -0.04 1.90 1.87 3ifrA1 ARG 76 HB3 -0.06 0.08 -0.07 -0.04 1.80 1.71 3ifrA1 ARG 76 HG2 -0.04 -0.04 -0.36 -0.04 1.67 1.19 3ifrA1 ARG 76 HG3 -0.09 -0.04 -0.02 -0.04 1.67 1.47 3ifrA1 ARG 76 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.12 3ifrA1 ARG 76 HD3 -0.03 -0.00 -0.07 -0.04 3.22 3.08 3ifrA1 PRO 77 HA -0.29 0.01 0.24 -0.51 4.44 3.89 3ifrA1 PRO 77 HB2 -0.36 0.03 -0.11 -0.04 2.28 1.80 3ifrA1 PRO 77 HB3 -0.58 -0.01 -0.03 -0.04 2.02 1.35 3ifrA1 PRO 77 HG2 -0.71 0.06 0.04 -0.04 2.03 1.38 3ifrA1 PRO 77 HG3 -1.80 0.04 -0.03 -0.04 2.03 0.20 3ifrA1 PRO 77 HD2 -1.46 0.18 -0.22 -0.04 3.68 2.14 3ifrA1 PRO 77 HD3 -1.51 0.04 -0.00 -0.04 3.65 2.14 3ifrA1 GLY 78 H -0.14 0.40 0.34 -0.55 8.43 8.49 3ifrA1 GLY 78 HA2 -0.10 0.13 0.74 -0.51 4.01 4.27 3ifrA1 GLY 78 HA3 -0.09 0.03 0.38 -0.51 4.01 3.82 3ifrA1 GLY 79 H -0.07 0.09 0.28 -0.55 8.43 8.18 3ifrA1 GLY 79 HA2 0.02 0.26 0.37 -0.51 4.01 4.14 3ifrA1 GLY 79 HA3 0.15 0.06 0.48 -0.51 4.01 4.20 3ifrA1 ILE 80 H 0.10 0.62 0.34 -0.55 8.25 8.75 3ifrA1 ILE 80 HA 0.05 0.24 1.02 -0.75 4.18 4.73 3ifrA1 ILE 80 HB 0.03 0.01 -0.09 -0.04 1.89 1.79 3ifrA1 ILE 80 HG12 0.07 -0.10 -0.39 -0.04 1.49 1.02 3ifrA1 ILE 80 HG13 0.06 0.11 -0.05 -0.04 1.21 1.28 3ifrA1 ILE 80 HG23 0.04 0.02 -0.06 -0.04 0.93 0.89 3ifrA1 ILE 80 HD13 0.07 -0.02 -0.17 -0.04 0.88 0.73 3ifrA1 CYS 81 H 0.06 0.57 0.30 -0.55 8.50 8.88 3ifrA1 CYS 81 HA 0.13 0.18 0.76 -0.75 4.58 4.89 3ifrA1 CYS 81 HB2 0.09 0.02 -0.02 -0.04 2.97 3.01 3ifrA1 CYS 81 HB3 0.04 0.13 0.04 -0.04 2.97 3.15 3ifrA1 VAL 82 H 0.06 0.30 0.05 -0.55 8.24 8.10 3ifrA1 VAL 82 HA 0.03 0.23 1.12 -0.75 4.13 4.76 3ifrA1 VAL 82 HB 0.09 -0.02 0.09 -0.04 2.12 2.24 3ifrA1 VAL 82 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.90 3ifrA1 VAL 82 HG23 0.09 0.02 -0.19 -0.04 0.95 0.82 3ifrA1 THR 83 H -0.05 0.76 0.43 -0.55 8.28 8.87 3ifrA1 THR 83 HA -0.63 0.22 0.94 -0.75 4.39 4.17 3ifrA1 THR 83 HB -0.14 0.01 -0.12 -0.04 4.32 4.03 3ifrA1 THR 83 HG23 -0.04 0.03 -0.18 -0.04 1.22 1.00 3ifrA1 GLY 84 H -0.21 0.37 0.25 -0.55 8.43 8.29 3ifrA1 GLY 84 HA2 -0.00 0.06 0.08 -0.51 4.01 3.65 3ifrA1 GLY 84 HA3 0.07 0.15 0.55 -0.51 4.01 4.27 3ifrA1 LEU 86 HA 0.15 -0.30 0.25 -0.75 4.35 3.70 3ifrA1 LEU 86 HB2 0.26 0.01 0.14 -0.04 1.64 2.02 3ifrA1 LEU 86 HB3 0.35 -0.11 -0.09 -0.04 1.64 1.75 3ifrA1 LEU 86 HG 0.13 0.19 -0.20 -0.04 1.64 1.73 3ifrA1 LEU 86 HD13 0.29 0.01 -0.11 -0.04 0.93 1.07 3ifrA1 LEU 86 HD23 0.29 -0.02 0.23 -0.04 0.89 1.35 3ifrA1 PRO 87 HA 0.18 -0.15 0.44 -0.51 4.44 4.40 3ifrA1 PRO 87 HB2 -0.24 0.13 0.04 -0.04 2.28 2.17 3ifrA1 PRO 87 HB3 -0.65 0.00 0.11 -0.04 2.02 1.45 3ifrA1 PRO 87 HG2 -0.24 0.29 -0.01 -0.04 2.03 2.03 3ifrA1 PRO 87 HG3 -0.22 -0.06 -0.03 -0.04 2.03 1.68 3ifrA1 PRO 87 HD2 -0.10 0.12 0.38 -0.04 3.68 4.03 3ifrA1 PRO 87 HD3 -0.10 0.12 0.07 -0.04 3.65 3.69 3ifrA1 ALA 88 H 0.28 -0.12 0.22 -0.55 8.40 8.23 3ifrA1 ALA 88 HA 0.14 0.28 0.79 -0.75 4.34 4.79 3ifrA1 ALA 88 HB3 0.18 -0.07 0.08 -0.04 1.41 1.56 3ifrA1 VAL 89 H 0.15 0.60 0.24 -0.55 8.24 8.68 3ifrA1 VAL 89 HA 0.35 0.23 0.98 -0.75 4.13 4.94 3ifrA1 VAL 89 HB 0.06 -0.05 0.27 -0.04 2.12 2.36 3ifrA1 VAL 89 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.91 3ifrA1 VAL 89 HG23 0.09 0.03 -0.10 -0.04 0.95 0.93 3ifrA1 VAL 90 H 0.14 0.80 0.28 -0.55 8.24 8.90 3ifrA1 VAL 90 HA -0.01 0.09 0.85 -0.75 4.13 4.31 3ifrA1 VAL 90 HB -0.04 0.06 -0.09 -0.04 2.12 2.01 3ifrA1 VAL 90 HG13 -0.31 0.01 -0.20 -0.04 0.97 0.43 3ifrA1 VAL 90 HG23 0.23 -0.04 -0.28 -0.04 0.95 0.83 3ifrA1 LEU 91 H -0.05 0.15 0.14 -0.55 8.37 8.07 3ifrA1 LEU 91 HA -0.01 0.38 1.06 -0.75 4.35 5.03 3ifrA1 LEU 91 HB2 0.00 -0.16 0.13 -0.04 1.64 1.58 3ifrA1 LEU 91 HB3 0.01 0.11 -0.03 -0.04 1.64 1.69 3ifrA1 LEU 91 HG 0.05 -0.09 -0.22 -0.04 1.64 1.34 3ifrA1 LEU 91 HD13 0.10 0.01 -0.12 -0.04 0.93 0.88 3ifrA1 LEU 91 HD23 0.08 0.06 -0.16 -0.04 0.89 0.83 3ifrA1 LEU 92 H -0.04 0.95 0.37 -0.55 8.37 9.11 3ifrA1 LEU 92 HA -0.05 0.31 1.03 -0.75 4.35 4.88 3ifrA1 LEU 92 HB2 -0.03 0.01 0.02 -0.04 1.64 1.60 3ifrA1 LEU 92 HB3 -0.02 -0.08 -0.14 -0.04 1.64 1.36 3ifrA1 LEU 92 HG -0.06 -0.03 -0.30 -0.04 1.64 1.20 3ifrA1 LEU 92 HD13 0.09 0.02 -0.12 -0.04 0.93 0.89 3ifrA1 LEU 92 HD23 -0.18 0.04 -0.41 -0.04 0.89 0.29 3ifrA1 ASP 93 H -0.03 0.49 0.18 -0.55 8.40 8.49 3ifrA1 ASP 93 HA -0.03 0.44 0.88 -0.75 4.63 5.17 3ifrA1 ASP 93 HB2 -0.02 0.01 0.25 -0.04 2.71 2.92 3ifrA1 ASP 93 HB3 -0.02 0.09 0.09 -0.04 2.70 2.82 3ifrA1 ASP 94 H -0.02 0.21 0.19 -0.55 8.40 8.23 3ifrA1 ASP 94 HA -0.02 0.17 0.22 -0.75 4.63 4.24 3ifrA1 ASP 94 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 3ifrA1 ASP 94 HB3 -0.02 0.08 0.09 -0.04 2.70 2.81 3ifrA1 ARG 95 H -0.02 -0.03 -0.34 -0.55 8.46 7.52 3ifrA1 ARG 95 HA -0.02 0.21 0.64 -0.75 4.34 4.43 3ifrA1 ARG 95 HB2 -0.01 -0.07 0.04 -0.04 1.90 1.82 3ifrA1 ARG 95 HB3 -0.01 0.02 0.06 -0.04 1.80 1.82 3ifrA1 ARG 95 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.55 3ifrA1 ARG 95 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 3ifrA1 ARG 95 HD2 -0.01 0.10 -0.03 -0.04 3.22 3.23 3ifrA1 ARG 95 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3ifrA1 GLY 96 H -0.02 0.48 -0.42 -0.55 8.43 7.93 3ifrA1 GLY 96 HA2 -0.01 0.09 0.21 -0.51 4.01 3.79 3ifrA1 GLY 96 HA3 -0.01 0.16 0.56 -0.51 4.01 4.21 3ifrA1 ALA 97 H -0.01 -0.06 -0.28 -0.55 8.40 7.50 3ifrA1 ALA 97 HA -0.01 0.13 0.61 -0.75 4.34 4.32 3ifrA1 ALA 97 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 3ifrA1 VAL 98 H -0.05 0.09 0.13 -0.55 8.24 7.86 3ifrA1 VAL 98 HA -0.12 0.27 0.61 -0.75 4.13 4.13 3ifrA1 VAL 98 HB -0.10 -0.05 0.11 -0.04 2.12 2.04 3ifrA1 VAL 98 HG13 -0.17 -0.04 -0.10 -0.04 0.97 0.63 3ifrA1 VAL 98 HG23 -0.29 -0.01 0.03 -0.04 0.95 0.63 3ifrA1 LEU 99 H -0.06 0.70 0.37 -0.55 8.37 8.83 3ifrA1 LEU 99 HA -0.01 0.07 0.55 -0.75 4.35 4.20 3ifrA1 LEU 99 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 3ifrA1 LEU 99 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 3ifrA1 LEU 99 HG -0.02 0.02 -0.14 -0.04 1.64 1.45 3ifrA1 LEU 99 HD13 -0.01 0.04 -0.43 -0.04 0.93 0.49 3ifrA1 LEU 99 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 3ifrA1 ARG 100 H -0.03 0.25 0.14 -0.55 8.46 8.26 3ifrA1 ARG 100 HA 0.01 0.14 0.72 -0.75 4.34 4.45 3ifrA1 ARG 100 HB2 0.07 -0.00 0.11 -0.04 1.90 2.03 3ifrA1 ARG 100 HB3 0.06 -0.00 -0.26 -0.04 1.80 1.55 3ifrA1 ARG 100 HG2 0.03 -0.16 -0.06 -0.04 1.67 1.44 3ifrA1 ARG 100 HG3 0.01 0.40 -0.36 -0.04 1.67 1.68 3ifrA1 ARG 100 HD2 0.13 -0.04 -0.07 -0.04 3.22 3.19 3ifrA1 ARG 100 HD3 0.06 0.01 -0.05 -0.04 3.22 3.20 3ifrA1 PRO 101 HA -0.11 -0.01 0.53 -0.51 4.44 4.33 3ifrA1 PRO 101 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.26 3ifrA1 PRO 101 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.96 3ifrA1 PRO 101 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 3ifrA1 PRO 101 HG3 -0.00 0.01 0.05 -0.04 2.03 2.04 3ifrA1 PRO 101 HD2 0.06 0.12 0.18 -0.04 3.68 3.99 3ifrA1 PRO 101 HD3 0.03 0.15 0.20 -0.04 3.65 3.98 3ifrA1 SER 102 H -0.19 0.37 0.44 -0.55 8.46 8.52 3ifrA1 SER 102 HA -0.01 0.30 0.77 -0.75 4.49 4.80 3ifrA1 SER 102 HB2 -0.09 -0.02 0.09 -0.04 3.95 3.88 3ifrA1 SER 102 HB3 -0.15 -0.06 0.15 -0.04 3.93 3.83 3ifrA1 ILE 103 H 0.01 0.48 0.38 -0.55 8.25 8.58 3ifrA1 ILE 103 HA -0.09 0.19 1.00 -0.75 4.18 4.53 3ifrA1 ILE 103 HB -0.09 -0.02 0.25 -0.04 1.89 1.98 3ifrA1 ILE 103 HG12 -0.33 -0.03 -0.01 -0.04 1.49 1.08 3ifrA1 ILE 103 HG13 -0.11 0.10 0.06 -0.04 1.21 1.21 3ifrA1 ILE 103 HG23 -0.31 0.03 0.06 -0.04 0.93 0.66 3ifrA1 ILE 103 HD13 -0.26 -0.01 0.01 -0.04 0.88 0.58 3ifrA1 GLN 104 H -0.00 0.68 0.33 -0.55 8.47 8.93 3ifrA1 GLN 104 HA 0.09 -0.00 0.52 -0.75 4.36 4.21 3ifrA1 GLN 104 HB2 0.03 -0.00 -0.00 -0.04 2.15 2.14 3ifrA1 GLN 104 HB3 0.07 -0.10 0.08 -0.04 2.02 2.03 3ifrA1 GLN 104 HG2 0.09 0.16 -0.24 -0.04 2.40 2.37 3ifrA1 GLN 104 HG3 0.12 0.02 -0.21 -0.04 2.39 2.28 3ifrA1 GLN 104 HE21 0.27 -0.04 -0.06 -0.04 6.97 7.09 3ifrA1 GLN 104 HE22 0.15 -0.01 -0.03 -0.04 7.69 7.76 3ifrA1 GLN 105 H 0.02 0.05 0.06 -0.55 8.47 8.06 3ifrA1 GLN 105 HA -0.05 0.28 0.62 -0.75 4.36 4.46 3ifrA1 GLN 105 HB2 -0.07 -0.01 0.01 -0.04 2.15 2.03 3ifrA1 GLN 105 HB3 -0.06 0.16 0.05 -0.04 2.02 2.13 3ifrA1 GLN 105 HG2 -0.03 0.45 -0.05 -0.04 2.40 2.73 3ifrA1 GLN 105 HG3 0.02 -0.17 -0.37 -0.04 2.39 1.82 3ifrA1 GLN 105 HE21 -0.00 -0.09 -0.02 -0.04 6.97 6.81 3ifrA1 GLN 105 HE22 -0.04 0.11 -0.11 -0.04 7.69 7.61 3ifrA1 SER 106 H -0.00 -0.04 -0.14 -0.55 8.46 7.73 3ifrA1 SER 106 HA -0.03 0.18 0.61 -0.75 4.49 4.50 3ifrA1 SER 106 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 3ifrA1 SER 106 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 3ifrA1 ASP 107 H -0.06 0.29 -0.68 -0.55 8.40 7.41 3ifrA1 ASP 107 HA -0.06 0.05 0.37 -0.75 4.63 4.24 3ifrA1 ASP 107 HB2 -0.14 0.01 0.23 -0.04 2.71 2.77 3ifrA1 ASP 107 HB3 -0.19 0.17 0.10 -0.04 2.70 2.74 3ifrA1 GLY 108 H -0.08 0.66 0.35 -0.55 8.43 8.81 3ifrA1 GLY 108 HA2 -0.08 0.17 0.81 -0.51 4.01 4.39 3ifrA1 GLY 108 HA3 -0.03 0.04 0.38 -0.51 4.01 3.89 3ifrA1 ARG 109 H -0.36 0.14 -0.06 -0.55 8.46 7.62 3ifrA1 ARG 109 HA -0.07 0.18 0.26 -0.75 4.34 3.96 3ifrA1 ARG 109 HB2 -0.43 0.03 0.08 -0.04 1.90 1.54 3ifrA1 ARG 109 HB3 -0.96 -0.03 0.05 -0.04 1.80 0.81 3ifrA1 ARG 109 HG2 -1.05 0.00 -0.07 -0.04 1.67 0.51 3ifrA1 ARG 109 HG3 -2.01 -0.01 -0.30 -0.04 1.67 -0.69 3ifrA1 ARG 109 HD2 -2.80 0.03 -0.05 -0.04 3.22 0.36 3ifrA1 ARG 109 HD3 -2.83 0.01 -0.04 -0.04 3.22 0.32 3ifrA1 CYS 110 H -0.20 0.17 -0.34 -0.55 8.50 7.58 3ifrA1 CYS 110 HA 0.08 0.26 0.99 -0.75 4.58 5.16 3ifrA1 CYS 110 HB2 0.07 -0.02 0.03 -0.04 2.97 3.01 3ifrA1 CYS 110 HB3 -0.23 0.03 -0.16 -0.04 2.97 2.58 3ifrA1 GLY 111 H 0.00 0.32 -0.22 -0.55 8.43 7.98 3ifrA1 GLY 111 HA2 -0.02 0.08 0.44 -0.51 4.01 4.00 3ifrA1 GLY 111 HA3 -0.00 0.13 0.29 -0.51 4.01 3.91 3ifrA1 ASP 112 H 0.08 0.18 -0.04 -0.55 8.40 8.07 3ifrA1 ASP 112 HA 0.03 0.08 0.45 -0.75 4.63 4.43 3ifrA1 ASP 112 HB2 0.12 0.01 0.03 -0.04 2.71 2.83 3ifrA1 ASP 112 HB3 0.05 0.04 -0.01 -0.04 2.70 2.74 3ifrA1 GLU 113 H 0.09 0.13 -0.35 -0.55 8.60 7.92 3ifrA1 GLU 113 HA 0.02 0.08 0.29 -0.75 4.29 3.92 3ifrA1 GLU 113 HB2 0.02 0.05 0.00 -0.04 2.09 2.13 3ifrA1 GLU 113 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 3ifrA1 GLU 113 HG2 0.10 0.12 0.05 -0.04 2.34 2.56 3ifrA1 GLU 113 HG3 0.19 0.11 0.01 -0.04 2.34 2.61 3ifrA1 VAL 114 H -0.00 0.34 -0.35 -0.55 8.24 7.68 3ifrA1 VAL 114 HA -0.07 0.01 0.26 -0.75 4.13 3.58 3ifrA1 VAL 114 HB -0.04 0.12 0.17 -0.04 2.12 2.33 3ifrA1 VAL 114 HG13 -0.06 0.00 -0.21 -0.04 0.97 0.66 3ifrA1 VAL 114 HG23 -0.06 0.00 -0.24 -0.04 0.95 0.60 3ifrA1 ALA 115 H -0.02 0.53 -0.07 -0.55 8.40 8.30 3ifrA1 ALA 115 HA -0.03 0.02 0.46 -0.75 4.34 4.03 3ifrA1 ALA 115 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 3ifrA1 GLU 116 H -0.01 0.46 -0.20 -0.55 8.60 8.30 3ifrA1 GLU 116 HA -0.01 0.01 0.43 -0.75 4.29 3.97 3ifrA1 GLU 116 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 3ifrA1 GLU 116 HB3 0.00 -0.03 0.02 -0.04 1.99 1.93 3ifrA1 GLU 116 HG2 0.00 -0.06 0.00 -0.04 2.34 2.24 3ifrA1 GLU 116 HG3 0.00 0.30 0.09 -0.04 2.34 2.69 3ifrA1 LEU 117 H -0.05 0.76 0.02 -0.55 8.37 8.55 3ifrA1 LEU 117 HA -0.06 0.01 0.40 -0.75 4.35 3.95 3ifrA1 LEU 117 HB2 -0.11 0.10 0.17 -0.04 1.64 1.76 3ifrA1 LEU 117 HB3 -0.18 -0.08 -0.05 -0.04 1.64 1.29 3ifrA1 LEU 117 HG -0.07 0.10 0.03 -0.04 1.64 1.65 3ifrA1 LEU 117 HD13 -0.11 -0.02 -0.19 -0.04 0.93 0.57 3ifrA1 LEU 117 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 3ifrA1 ARG 118 H -0.08 0.76 -0.11 -0.55 8.46 8.48 3ifrA1 ARG 118 HA -0.09 -0.06 0.43 -0.75 4.34 3.87 3ifrA1 ARG 118 HB2 -0.07 0.17 0.13 -0.04 1.90 2.08 3ifrA1 ARG 118 HB3 -0.04 0.07 0.09 -0.04 1.80 1.87 3ifrA1 ARG 118 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 3ifrA1 ARG 118 HG3 -0.06 -0.10 0.16 -0.04 1.67 1.63 3ifrA1 ARG 118 HD2 -0.05 -0.06 0.07 -0.04 3.22 3.14 3ifrA1 ARG 118 HD3 -0.08 0.04 0.04 -0.04 3.22 3.18 3ifrA1 ALA 119 H -0.03 0.42 -0.27 -0.55 8.40 7.97 3ifrA1 ALA 119 HA -0.02 0.01 0.58 -0.75 4.34 4.16 3ifrA1 ALA 119 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.45 3ifrA1 GLU 120 H -0.02 0.43 -0.17 -0.55 8.60 8.30 3ifrA1 GLU 120 HA 0.00 0.07 0.76 -0.75 4.29 4.36 3ifrA1 GLU 120 HB2 0.01 -0.08 0.03 -0.04 2.09 2.01 3ifrA1 GLU 120 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 3ifrA1 GLU 120 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.12 3ifrA1 GLU 120 HG3 0.03 -0.07 0.06 -0.04 2.34 2.32 3ifrA1 VAL 121 H -0.03 0.60 0.05 -0.55 8.24 8.32 3ifrA1 VAL 121 HA 0.02 0.17 0.85 -0.75 4.13 4.42 3ifrA1 VAL 121 HB 0.08 -0.13 0.05 -0.04 2.12 2.08 3ifrA1 VAL 121 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 3ifrA1 VAL 121 HG23 -0.11 0.05 -0.23 -0.04 0.95 0.61 3ifrA1 ASP 122 H 0.05 0.12 0.11 -0.55 8.40 8.13 3ifrA1 ASP 122 HA 0.02 0.19 0.66 -0.75 4.63 4.75 3ifrA1 ASP 122 HB2 0.03 0.13 0.15 -0.04 2.71 2.97 3ifrA1 ASP 122 HB3 0.05 -0.06 0.26 -0.04 2.70 2.91 3ifrA1 SER 123 H 0.01 0.35 0.25 -0.55 8.46 8.53 3ifrA1 SER 123 HA 0.01 0.09 0.28 -0.75 4.49 4.10 3ifrA1 SER 123 HB2 -0.00 0.02 0.15 -0.04 3.95 4.07 3ifrA1 SER 123 HB3 0.00 -0.01 0.08 -0.04 3.93 3.95 3ifrA1 GLU 124 H 0.04 0.02 -0.41 -0.55 8.60 7.71 3ifrA1 GLU 124 HA 0.05 0.19 0.70 -0.75 4.29 4.48 3ifrA1 GLU 124 HB2 0.02 -0.07 0.09 -0.04 2.09 2.10 3ifrA1 GLU 124 HB3 0.02 0.06 -0.06 -0.04 1.99 1.97 3ifrA1 GLU 124 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 3ifrA1 GLU 124 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 3ifrA1 ALA 125 H 0.05 0.06 0.00 -0.55 8.40 7.97 3ifrA1 ALA 125 HA 0.02 0.08 0.38 -0.75 4.34 4.07 3ifrA1 ALA 125 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 3ifrA1 PHE 126 H 0.19 0.49 -0.32 -0.55 8.34 8.15 3ifrA1 PHE 126 HA -0.00 0.03 0.29 -0.75 4.62 4.19 3ifrA1 PHE 126 HB2 -0.00 0.02 -0.03 -0.04 3.15 3.10 3ifrA1 PHE 126 HB3 -0.01 -0.00 -0.02 -0.04 3.06 2.99 3ifrA1 PHE 126 HD2 -0.01 0.03 -0.21 -0.04 7.28 7.05 3ifrA1 PHE 126 HE2 -0.03 0.10 -0.17 -0.04 7.38 7.24 3ifrA1 PHE 126 HZ -0.08 0.01 -0.02 -0.04 7.32 7.18 3ifrA1 LEU 127 H 0.20 0.23 -0.34 -0.55 8.37 7.91 3ifrA1 LEU 127 HA 0.10 0.30 0.42 -0.75 4.35 4.41 3ifrA1 LEU 127 HB2 0.16 0.06 0.11 -0.04 1.64 1.93 3ifrA1 LEU 127 HB3 0.07 0.02 0.15 -0.04 1.64 1.84 3ifrA1 LEU 127 HG 0.07 -0.01 -0.19 -0.04 1.64 1.47 3ifrA1 LEU 127 HD13 0.02 -0.02 -0.36 -0.04 0.93 0.52 3ifrA1 LEU 127 HD23 0.05 -0.04 -0.48 -0.04 0.89 0.39 3ifrA1 ALA 128 H 0.01 0.79 -0.18 -0.55 8.40 8.47 3ifrA1 ALA 128 HA -0.03 0.00 0.43 -0.75 4.34 3.99 3ifrA1 ALA 128 HB3 -0.02 0.00 0.05 -0.04 1.41 1.41 3ifrA1 ARG 129 H -0.12 0.30 -0.70 -0.55 8.46 7.39 3ifrA1 ARG 129 HA -0.08 0.07 0.76 -0.75 4.34 4.33 3ifrA1 ARG 129 HB2 -0.09 0.08 0.07 -0.04 1.90 1.92 3ifrA1 ARG 129 HB3 -0.28 0.17 0.22 -0.04 1.80 1.87 3ifrA1 ARG 129 HG2 -0.17 0.04 -0.15 -0.04 1.67 1.35 3ifrA1 ARG 129 HG3 -0.08 -0.14 0.09 -0.04 1.67 1.49 3ifrA1 ARG 129 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 3ifrA1 ARG 129 HD3 -0.08 0.02 -0.06 -0.04 3.22 3.06 3ifrA1 THR 130 H -0.30 0.55 0.19 -0.55 8.28 8.18 3ifrA1 THR 130 HA -0.14 0.20 0.90 -0.75 4.39 4.60 3ifrA1 THR 130 HB -0.20 0.01 0.17 -0.04 4.32 4.25 3ifrA1 THR 130 HG23 -0.69 0.04 -0.05 -0.04 1.22 0.48 3ifrA1 GLY 131 H -0.10 0.26 -0.20 -0.55 8.43 7.84 3ifrA1 GLY 131 HA2 -0.04 0.06 0.38 -0.51 4.01 3.90 3ifrA1 GLY 131 HA3 -0.06 -0.04 0.41 -0.51 4.01 3.80 3ifrA1 ASN 132 H -0.03 0.12 -0.34 -0.55 8.53 7.74 3ifrA1 ASN 132 HA 0.10 0.09 0.82 -0.75 4.76 5.02 3ifrA1 ASN 132 HB2 0.01 0.05 -0.02 -0.04 2.88 2.87 3ifrA1 ASN 132 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 3ifrA1 ASN 132 HD21 -0.01 0.22 -0.09 -0.04 7.03 7.11 3ifrA1 ASN 132 HD22 -0.03 0.37 -0.25 -0.04 7.74 7.78 3ifrA1 GLY 133 H 0.12 0.12 0.09 -0.55 8.43 8.22 3ifrA1 GLY 133 HA2 0.16 0.10 0.40 -0.51 4.01 4.16 3ifrA1 GLY 133 HA3 0.09 0.08 0.23 -0.51 4.01 3.89 3ifrA1 VAL 134 H -0.04 0.15 0.14 -0.55 8.24 7.94 3ifrA1 VAL 134 HA -0.31 0.10 0.69 -0.75 4.13 3.85 3ifrA1 VAL 134 HB -0.15 -0.01 0.23 -0.04 2.12 2.15 3ifrA1 VAL 134 HG13 -0.23 -0.00 -0.12 -0.04 0.97 0.58 3ifrA1 VAL 134 HG23 -0.58 0.02 -0.01 -0.04 0.95 0.34 3ifrA1 THR 135 H -0.12 0.29 0.27 -0.55 8.28 8.17 3ifrA1 THR 135 HA -0.07 0.22 0.80 -0.75 4.39 4.58 3ifrA1 THR 135 HB -0.05 0.01 0.12 -0.04 4.32 4.36 3ifrA1 THR 135 HG23 -0.01 0.05 -0.42 -0.04 1.22 0.80 3ifrA1 GLN 136 H -0.07 0.22 0.12 -0.55 8.47 8.20 3ifrA1 GLN 136 HA -0.09 0.06 0.50 -0.75 4.36 4.08 3ifrA1 GLN 136 HB2 -0.08 0.10 0.03 -0.04 2.15 2.16 3ifrA1 GLN 136 HB3 -0.11 0.02 0.05 -0.04 2.02 1.94 3ifrA1 GLN 136 HG2 -0.07 0.06 -0.23 -0.04 2.40 2.12 3ifrA1 GLN 136 HG3 -0.06 0.02 -0.00 -0.04 2.39 2.30 3ifrA1 GLN 136 HE21 -0.05 0.13 -0.03 -0.04 6.97 6.99 3ifrA1 GLN 136 HE22 -0.05 0.03 -0.04 -0.04 7.69 7.59 3ifrA1 GLN 137 H -0.10 -0.03 -0.42 -0.55 8.47 7.37 3ifrA1 GLN 137 HA -0.12 0.21 0.62 -0.75 4.36 4.32 3ifrA1 GLN 137 HB2 -0.14 -0.07 0.07 -0.04 2.15 1.97 3ifrA1 GLN 137 HB3 -0.16 0.04 -0.03 -0.04 2.02 1.83 3ifrA1 GLN 137 HG2 -0.15 -0.02 0.11 -0.04 2.40 2.29 3ifrA1 GLN 137 HG3 -0.12 0.09 0.15 -0.04 2.39 2.47 3ifrA1 GLN 137 HE21 -0.26 -0.02 -0.02 -0.04 6.97 6.63 3ifrA1 GLN 137 HE22 -0.27 -0.01 0.01 -0.04 7.69 7.38 3ifrA1 LEU 138 H -0.13 0.19 -0.22 -0.55 8.37 7.67 3ifrA1 LEU 138 HA -0.23 0.17 0.48 -0.75 4.35 4.03 3ifrA1 LEU 138 HB2 -0.13 -0.13 0.17 -0.04 1.64 1.51 3ifrA1 LEU 138 HB3 -0.16 0.02 0.09 -0.04 1.64 1.55 3ifrA1 LEU 138 HG -0.10 -0.12 0.21 -0.04 1.64 1.59 3ifrA1 LEU 138 HD13 -0.21 0.01 0.05 -0.04 0.93 0.74 3ifrA1 LEU 138 HD23 -0.00 0.07 -0.11 -0.04 0.89 0.81 3ifrA1 VAL 139 H -0.41 0.18 0.30 -0.55 8.24 7.76 3ifrA1 VAL 139 HA -0.11 0.05 0.46 -0.75 4.13 3.78 3ifrA1 VAL 139 HB -0.78 0.10 0.11 -0.04 2.12 1.51 3ifrA1 VAL 139 HG13 0.27 -0.01 -0.16 -0.04 0.97 1.03 3ifrA1 VAL 139 HG23 -0.76 0.01 0.03 -0.04 0.95 0.19 3ifrA1 THR 140 H -0.27 0.36 -0.16 -0.55 8.28 7.66 3ifrA1 THR 140 HA 0.11 0.04 0.34 -0.75 4.39 4.13 3ifrA1 THR 140 HB -0.08 -0.04 0.03 -0.04 4.32 4.19 3ifrA1 THR 140 HG23 -0.01 0.00 -0.29 -0.04 1.22 0.88 3ifrA1 ALA 141 H -0.08 0.22 -0.24 -0.55 8.40 7.75 3ifrA1 ALA 141 HA -0.03 0.02 0.43 -0.75 4.34 4.01 3ifrA1 ALA 141 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 3ifrA1 LYS 142 H -0.05 0.50 -0.09 -0.55 8.42 8.23 3ifrA1 LYS 142 HA -0.01 -0.08 0.47 -0.75 4.32 3.94 3ifrA1 LYS 142 HB2 -0.01 0.13 0.12 -0.04 1.87 2.06 3ifrA1 LYS 142 HB3 -0.03 -0.08 0.02 -0.04 1.79 1.66 3ifrA1 LYS 142 HG2 -0.23 -0.15 0.03 -0.04 1.46 1.07 3ifrA1 LYS 142 HG3 -0.13 0.07 0.03 -0.04 1.46 1.39 3ifrA1 LYS 142 HD2 -0.08 0.10 -0.09 -0.04 1.69 1.57 3ifrA1 LYS 142 HD3 -0.07 -0.09 -0.00 -0.04 1.68 1.47 3ifrA1 LYS 142 HE2 -0.10 0.12 -0.13 -0.04 2.99 2.84 3ifrA1 LYS 142 HE3 -0.19 -0.21 -0.01 -0.04 2.99 2.54 3ifrA1 LEU 143 H 0.10 0.72 -0.17 -0.55 8.37 8.47 3ifrA1 LEU 143 HA 0.27 -0.05 0.43 -0.75 4.35 4.24 3ifrA1 LEU 143 HB2 0.19 0.07 0.13 -0.04 1.64 1.99 3ifrA1 LEU 143 HB3 0.27 0.17 -0.00 -0.04 1.64 2.04 3ifrA1 LEU 143 HG 0.32 0.07 -0.07 -0.04 1.64 1.92 3ifrA1 LEU 143 HD13 0.23 -0.03 -0.07 -0.04 0.93 1.01 3ifrA1 LEU 143 HD23 0.31 -0.01 -0.17 -0.04 0.89 0.97 3ifrA1 ARG 144 H 0.07 0.63 -0.02 -0.55 8.46 8.59 3ifrA1 ARG 144 HA -0.06 0.07 0.36 -0.75 4.34 3.96 3ifrA1 ARG 144 HB2 0.03 0.07 0.16 -0.04 1.90 2.11 3ifrA1 ARG 144 HB3 -0.01 -0.11 -0.01 -0.04 1.80 1.63 3ifrA1 ARG 144 HG2 -0.08 0.18 0.12 -0.04 1.67 1.85 3ifrA1 ARG 144 HG3 -0.08 -0.08 0.02 -0.04 1.67 1.48 3ifrA1 ARG 144 HD2 -0.10 -0.11 0.00 -0.04 3.22 2.97 3ifrA1 ARG 144 HD3 -0.31 0.02 -0.04 -0.04 3.22 2.85 3ifrA1 TRP 145 H 0.25 0.51 -0.26 -0.55 7.97 7.92 3ifrA1 TRP 145 HA 0.05 -0.02 0.43 -0.75 4.62 4.32 3ifrA1 TRP 145 HB2 -0.08 -0.05 0.06 -0.04 3.23 3.13 3ifrA1 TRP 145 HB3 -0.08 0.18 0.14 -0.04 3.23 3.43 3ifrA1 TRP 145 HD1 -0.16 -0.08 -0.01 -0.04 7.22 6.93 3ifrA1 TRP 145 HE1 -0.55 0.03 0.01 -0.04 10.20 9.64 3ifrA1 TRP 145 HE3 -0.08 0.11 -0.26 -0.04 7.59 7.32 3ifrA1 TRP 145 HZ2 -0.00 0.00 -0.03 -0.04 7.44 7.36 3ifrA1 TRP 145 HZ3 -0.06 0.01 -0.08 -0.04 7.13 6.95 3ifrA1 TRP 145 HH2 0.09 0.00 -0.07 -0.04 7.19 7.17 3ifrA1 ILE 146 H 0.44 0.61 -0.03 -0.55 8.25 8.73 3ifrA1 ILE 146 HA 0.22 -0.07 0.43 -0.75 4.18 3.99 3ifrA1 ILE 146 HB 0.34 0.23 0.18 -0.04 1.89 2.59 3ifrA1 ILE 146 HG12 0.39 -0.08 0.00 -0.04 1.49 1.76 3ifrA1 ILE 146 HG13 0.51 0.02 0.05 -0.04 1.21 1.75 3ifrA1 ILE 146 HG23 0.35 -0.01 -0.23 -0.04 0.93 0.99 3ifrA1 ILE 146 HD13 0.19 -0.00 -0.10 -0.04 0.88 0.93 3ifrA1 GLU 147 H -0.13 0.68 -0.17 -0.55 8.60 8.44 3ifrA1 GLU 147 HA -0.52 -0.04 0.33 -0.75 4.29 3.31 3ifrA1 GLU 147 HB2 -1.95 0.06 0.04 -0.04 2.09 0.20 3ifrA1 GLU 147 HB3 -0.44 0.15 0.11 -0.04 1.99 1.76 3ifrA1 GLU 147 HG2 -0.28 -0.02 -0.41 -0.04 2.34 1.59 3ifrA1 GLU 147 HG3 -0.50 -0.08 -0.03 -0.04 2.34 1.69 3ifrA1 ARG 148 H -0.20 0.41 -0.32 -0.55 8.46 7.80 3ifrA1 ARG 148 HA -0.21 0.11 0.68 -0.75 4.34 4.17 3ifrA1 ARG 148 HB2 -0.19 -0.07 0.08 -0.04 1.90 1.67 3ifrA1 ARG 148 HB3 -0.15 0.12 0.10 -0.04 1.80 1.83 3ifrA1 ARG 148 HG2 -0.12 -0.01 0.04 -0.04 1.67 1.55 3ifrA1 ARG 148 HG3 -0.66 0.05 -0.46 -0.04 1.67 0.57 3ifrA1 ARG 148 HD2 -0.11 -0.07 -0.04 -0.04 3.22 2.96 3ifrA1 ARG 148 HD3 -0.36 -0.03 -0.05 -0.04 3.22 2.74 3ifrA1 HIS 149 H -0.39 0.55 0.02 -0.55 8.41 8.05 3ifrA1 HIS 149 HA -0.37 0.14 0.84 -0.75 4.63 4.48 3ifrA1 HIS 149 HB2 -2.04 0.06 0.02 -0.04 3.26 1.26 3ifrA1 HIS 149 HB3 -0.76 -0.08 0.01 -0.04 3.20 2.33 3ifrA1 HIS 149 HD2 -0.11 -0.03 0.02 -0.04 6.97 6.80 3ifrA1 HIS 149 HE1 -0.26 -0.06 -0.01 -0.04 7.75 7.37 3ifrA1 GLU 150 H -0.14 0.81 -0.04 -0.55 8.60 8.69 3ifrA1 GLU 150 HA 0.01 0.13 0.84 -0.75 4.29 4.51 3ifrA1 GLU 150 HB2 0.13 0.04 0.16 -0.04 2.09 2.38 3ifrA1 GLU 150 HB3 0.11 -0.17 0.18 -0.04 1.99 2.06 3ifrA1 GLU 150 HG2 0.13 0.05 -0.01 -0.04 2.34 2.47 3ifrA1 GLU 150 HG3 0.04 -0.03 -0.50 -0.04 2.34 1.81 3ifrA1 PRO 151 HA 0.07 0.16 0.36 -0.51 4.44 4.51 3ifrA1 PRO 151 HB2 0.02 -0.04 -0.06 -0.04 2.28 2.15 3ifrA1 PRO 151 HB3 -0.03 0.15 0.12 -0.04 2.02 2.23 3ifrA1 PRO 151 HG2 -0.02 -0.05 0.01 -0.04 2.03 1.93 3ifrA1 PRO 151 HG3 -0.07 0.13 0.01 -0.04 2.03 2.06 3ifrA1 PRO 151 HD2 -0.02 0.02 0.00 -0.04 3.68 3.64 3ifrA1 PRO 151 HD3 -0.09 0.24 -0.46 -0.04 3.65 3.30 3ifrA1 ALA 152 H 0.04 0.10 -0.37 -0.55 8.40 7.63 3ifrA1 ALA 152 HA 0.05 0.09 0.42 -0.75 4.34 4.16 3ifrA1 ALA 152 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 3ifrA1 VAL 153 H 0.09 0.11 -0.14 -0.55 8.24 7.75 3ifrA1 VAL 153 HA 0.06 0.03 0.49 -0.75 4.13 3.96 3ifrA1 VAL 153 HB 0.14 0.16 0.11 -0.04 2.12 2.50 3ifrA1 VAL 153 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.84 3ifrA1 VAL 153 HG23 0.09 -0.02 0.01 -0.04 0.95 1.00 3ifrA1 PHE 154 H 0.23 0.54 -0.23 -0.55 8.34 8.33 3ifrA1 PHE 154 HA 0.05 -0.01 0.11 -0.75 4.62 4.01 3ifrA1 PHE 154 HB2 0.04 0.02 -0.21 -0.04 3.15 2.96 3ifrA1 PHE 154 HB3 0.03 0.10 0.08 -0.04 3.06 3.23 3ifrA1 PHE 154 HD2 0.06 -0.05 -0.12 -0.04 7.28 7.12 3ifrA1 PHE 154 HE2 0.08 0.02 -0.04 -0.04 7.38 7.40 3ifrA1 PHE 154 HZ 0.12 0.17 -0.37 -0.04 7.32 7.21 3ifrA1 GLY 155 H 0.14 0.46 -0.21 -0.55 8.43 8.28 3ifrA1 GLY 155 HA2 0.02 0.06 0.40 -0.51 4.01 3.98 3ifrA1 GLY 155 HA3 0.06 -0.03 0.31 -0.51 4.01 3.84 3ifrA1 ALA 156 H 0.01 0.42 -0.36 -0.55 8.40 7.92 3ifrA1 ALA 156 HA -0.02 0.08 0.70 -0.75 4.34 4.35 3ifrA1 ALA 156 HB3 -0.00 -0.03 0.12 -0.04 1.41 1.46 3ifrA1 ILE 157 H -0.13 0.40 -0.45 -0.55 8.25 7.52 3ifrA1 ILE 157 HA -0.06 0.00 0.30 -0.75 4.18 3.67 3ifrA1 ILE 157 HB -0.28 0.11 0.10 -0.04 1.89 1.79 3ifrA1 ILE 157 HG12 -0.04 -0.13 -0.12 -0.04 1.49 1.16 3ifrA1 ILE 157 HG13 -0.10 0.20 -0.08 -0.04 1.21 1.18 3ifrA1 ILE 157 HG23 -0.07 -0.01 -0.34 -0.04 0.93 0.46 3ifrA1 ILE 157 HD13 -0.19 -0.01 -0.08 -0.04 0.88 0.55 3ifrA1 ALA 158 H -0.05 0.57 0.47 -0.55 8.40 8.84 3ifrA1 ALA 158 HA -0.05 0.10 0.72 -0.75 4.34 4.36 3ifrA1 ALA 158 HB3 -0.03 0.01 -0.22 -0.04 1.41 1.13 3ifrA1 THR 159 H -0.04 0.41 0.26 -0.55 8.28 8.37 3ifrA1 THR 159 HA -0.03 0.44 0.82 -0.75 4.39 4.86 3ifrA1 THR 159 HB -0.03 -0.16 0.02 -0.04 4.32 4.11 3ifrA1 THR 159 HG23 -0.06 -0.01 -0.23 -0.04 1.22 0.88 3ifrA1 VAL 160 H 0.00 0.74 0.26 -0.55 8.24 8.70 3ifrA1 VAL 160 HA 0.04 0.30 1.06 -0.75 4.13 4.77 3ifrA1 VAL 160 HB 0.11 -0.01 -0.04 -0.04 2.12 2.14 3ifrA1 VAL 160 HG13 0.20 0.03 -0.11 -0.04 0.97 1.05 3ifrA1 VAL 160 HG23 0.41 -0.02 -0.08 -0.04 0.95 1.22 3ifrA1 CYS 161 H -0.06 0.60 0.33 -0.55 8.50 8.81 3ifrA1 CYS 161 HA -1.59 0.09 0.55 -0.75 4.58 2.88 3ifrA1 CYS 161 HB2 -0.59 -0.20 0.10 -0.04 2.97 2.24 3ifrA1 CYS 161 HB3 -0.33 0.19 -0.27 -0.04 2.97 2.52 3ifrA1 GLY 162 H -1.22 0.04 0.14 -0.55 8.43 6.85 3ifrA1 GLY 162 HA2 0.01 0.45 0.63 -0.51 4.01 4.59 3ifrA1 GLY 162 HA3 -0.73 -0.09 0.37 -0.51 4.01 3.04 3ifrA1 SER 163 H -0.21 0.10 0.16 -0.55 8.46 7.96 3ifrA1 SER 163 HA 0.04 0.17 0.21 -0.75 4.49 4.15 3ifrA1 SER 163 HB2 -1.65 0.08 0.01 -0.04 3.95 2.35 3ifrA1 SER 163 HB3 -0.85 0.04 0.09 -0.04 3.93 3.17 3ifrA1 TYR 164 H -0.39 0.07 0.01 -0.55 8.29 7.43 3ifrA1 TYR 164 HA -0.06 0.13 0.36 -0.75 4.56 4.24 3ifrA1 TYR 164 HB2 -0.02 0.12 -0.19 -0.04 3.06 2.93 3ifrA1 TYR 164 HB3 -0.08 0.07 -0.32 -0.04 2.98 2.61 3ifrA1 TYR 164 HD2 -0.02 -0.01 -0.11 -0.04 7.15 6.97 3ifrA1 TYR 164 HE2 0.08 0.08 -0.13 -0.04 6.85 6.84 3ifrA1 ASP 165 H -0.55 -0.09 -0.46 -0.55 8.40 6.76 3ifrA1 ASP 165 HA -0.07 0.06 0.41 -0.75 4.63 4.28 3ifrA1 ASP 165 HB2 -0.43 0.02 0.05 -0.04 2.71 2.31 3ifrA1 ASP 165 HB3 -0.27 0.35 0.13 -0.04 2.70 2.86 3ifrA1 TYR 166 H 0.03 0.29 -0.33 -0.55 8.29 7.73 3ifrA1 TYR 166 HA -0.08 0.12 0.31 -0.75 4.56 4.15 3ifrA1 TYR 166 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.02 3ifrA1 TYR 166 HB3 0.19 0.06 0.15 -0.04 2.98 3.34 3ifrA1 TYR 166 HD2 0.15 -0.01 -0.06 -0.04 7.15 7.19 3ifrA1 TYR 166 HE2 -0.03 0.05 -0.09 -0.04 6.85 6.74 3ifrA1 ILE 167 H 0.11 0.21 -0.13 -0.55 8.25 7.89 3ifrA1 ILE 167 HA -0.14 0.03 0.34 -0.75 4.18 3.66 3ifrA1 ILE 167 HB 0.12 -0.00 0.08 -0.04 1.89 2.05 3ifrA1 ILE 167 HG12 0.28 0.15 0.04 -0.04 1.49 1.91 3ifrA1 ILE 167 HG13 0.20 -0.09 -0.09 -0.04 1.21 1.20 3ifrA1 ILE 167 HG23 0.30 -0.01 -0.19 -0.04 0.93 1.00 3ifrA1 ILE 167 HD13 0.51 -0.01 -0.16 -0.04 0.88 1.19 3ifrA1 ASN 168 H 0.02 0.48 -0.16 -0.55 8.53 8.33 3ifrA1 ASN 168 HA -0.00 -0.04 0.24 -0.75 4.76 4.20 3ifrA1 ASN 168 HB2 -0.02 0.13 0.11 -0.04 2.88 3.07 3ifrA1 ASN 168 HB3 -0.05 -0.03 0.04 -0.04 2.79 2.71 3ifrA1 ASN 168 HD21 0.12 -0.03 -0.02 -0.04 7.03 7.06 3ifrA1 ASN 168 HD22 0.10 -0.10 -0.04 -0.04 7.74 7.66 3ifrA1 LEU 170 HA -0.46 -0.10 0.32 -0.75 4.35 3.35 3ifrA1 LEU 170 HB2 -0.88 0.13 0.14 -0.04 1.64 0.99 3ifrA1 LEU 170 HB3 -1.77 -0.08 -0.11 -0.04 1.64 -0.36 3ifrA1 LEU 170 HG -1.23 -0.06 0.01 -0.04 1.64 0.32 3ifrA1 LEU 170 HD13 -0.63 0.03 0.06 -0.04 0.93 0.35 3ifrA1 LEU 170 HD23 -1.31 -0.03 -0.06 -0.04 0.89 -0.55 3ifrA1 LEU 171 H -0.14 0.48 -1.34 -0.55 8.37 6.82 3ifrA1 LEU 171 HA 0.09 0.00 0.56 -0.75 4.35 4.25 3ifrA1 LEU 171 HB2 0.01 0.10 0.03 -0.04 1.64 1.74 3ifrA1 LEU 171 HB3 0.06 -0.08 -0.11 -0.04 1.64 1.47 3ifrA1 LEU 171 HG 0.19 0.22 -0.20 -0.04 1.64 1.80 3ifrA1 LEU 171 HD13 0.11 -0.04 -0.21 -0.04 0.93 0.75 3ifrA1 LEU 171 HD23 0.31 -0.02 -0.13 -0.04 0.89 1.00 3ifrA1 THR 172 H -0.09 0.42 0.31 -0.55 8.28 8.38 3ifrA1 THR 172 HA -0.04 0.39 0.79 -0.75 4.39 4.78 3ifrA1 THR 172 HB -0.07 -0.08 0.02 -0.04 4.32 4.15 3ifrA1 THR 172 HG23 -0.05 0.01 -0.35 -0.04 1.22 0.78 3ifrA1 GLY 173 H -0.10 0.15 -0.01 -0.55 8.43 7.92 3ifrA1 GLY 173 HA2 -0.09 0.05 0.26 -0.51 4.01 3.72 3ifrA1 GLY 173 HA3 -0.06 0.03 0.55 -0.51 4.01 4.01 3ifrA1 GLU 174 H -0.08 -0.04 -0.48 -0.55 8.60 7.45 3ifrA1 GLU 174 HA -0.06 0.13 0.63 -0.75 4.29 4.24 3ifrA1 GLU 174 HB2 -0.10 -0.06 -0.10 -0.04 2.09 1.79 3ifrA1 GLU 174 HB3 -0.09 0.01 -0.03 -0.04 1.99 1.84 3ifrA1 GLU 174 HG2 -0.08 -0.06 -0.11 -0.04 2.34 2.05 3ifrA1 GLU 174 HG3 -0.10 0.31 0.00 -0.04 2.34 2.52 3ifrA1 ARG 175 H -0.06 0.17 0.02 -0.55 8.46 8.04 3ifrA1 ARG 175 HA -0.07 0.22 0.89 -0.75 4.34 4.62 3ifrA1 ARG 175 HB2 -0.05 0.02 -0.12 -0.04 1.90 1.71 3ifrA1 ARG 175 HB3 -0.04 -0.03 0.19 -0.04 1.80 1.88 3ifrA1 ARG 175 HG2 -0.05 -0.00 -0.13 -0.04 1.67 1.45 3ifrA1 ARG 175 HG3 -0.05 0.02 -0.06 -0.04 1.67 1.54 3ifrA1 ARG 175 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.06 3ifrA1 ARG 175 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.10 3ifrA1 VAL 176 H -0.08 0.27 -0.01 -0.55 8.24 7.87 3ifrA1 VAL 176 HA -0.02 0.24 0.63 -0.75 4.13 4.23 3ifrA1 VAL 176 HB 0.03 0.16 0.00 -0.04 2.12 2.27 3ifrA1 VAL 176 HG13 -0.05 -0.02 -0.25 -0.04 0.97 0.61 3ifrA1 VAL 176 HG23 -0.15 -0.06 -0.28 -0.04 0.95 0.42 3ifrA1 VAL 177 H 0.04 0.61 0.02 -0.55 8.24 8.36 3ifrA1 VAL 177 HA -0.09 0.08 0.61 -0.75 4.13 3.97 3ifrA1 VAL 177 HB 0.01 -0.15 0.08 -0.04 2.12 2.02 3ifrA1 VAL 177 HG13 -0.46 0.01 -0.05 -0.04 0.97 0.43 3ifrA1 VAL 177 HG23 0.28 0.04 -0.18 -0.04 0.95 1.04 3ifrA1 ASP 178 H 0.11 0.04 0.10 -0.55 8.40 8.10 3ifrA1 ASP 178 HA 0.22 0.38 0.68 -0.75 4.63 5.15 3ifrA1 ASP 178 HB2 0.48 0.09 0.08 -0.04 2.71 3.31 3ifrA1 ASP 178 HB3 0.39 -0.24 0.14 -0.04 2.70 2.95 3ifrA1 ARG 179 H 0.12 0.59 0.29 -0.55 8.46 8.90 3ifrA1 ARG 179 HA 0.14 0.11 0.48 -0.75 4.34 4.32 3ifrA1 ARG 179 HB2 -0.03 -0.08 0.10 -0.04 1.90 1.84 3ifrA1 ARG 179 HB3 -0.11 0.04 -0.09 -0.04 1.80 1.60 3ifrA1 ARG 179 HG2 -0.09 0.08 -0.06 -0.04 1.67 1.56 3ifrA1 ARG 179 HG3 -0.09 -0.01 -0.36 -0.04 1.67 1.16 3ifrA1 ARG 179 HD2 -0.78 0.06 -0.02 -0.04 3.22 2.44 3ifrA1 ARG 179 HD3 -0.29 0.08 -0.03 -0.04 3.22 2.94 3ifrA1 ASN 180 H 0.23 0.09 -0.22 -0.55 8.53 8.09 3ifrA1 ASN 180 HA 0.25 0.14 0.41 -0.75 4.76 4.79 3ifrA1 ASN 180 HB2 0.23 -0.05 0.12 -0.04 2.88 3.14 3ifrA1 ASN 180 HB3 0.20 0.04 0.01 -0.04 2.79 2.99 3ifrA1 ASN 180 HD21 0.12 0.59 0.06 -0.04 7.03 7.75 3ifrA1 ASN 180 HD22 0.11 -0.15 0.06 -0.04 7.74 7.72 3ifrA1 TRP 181 H 0.42 0.05 -0.18 -0.55 7.97 7.70 3ifrA1 TRP 181 HA 0.05 0.06 0.58 -0.75 4.62 4.55 3ifrA1 TRP 181 HB2 -0.06 -0.13 0.13 -0.04 3.23 3.13 3ifrA1 TRP 181 HB3 0.04 0.18 0.12 -0.04 3.23 3.52 3ifrA1 TRP 181 HD1 -0.13 -0.17 0.14 -0.04 7.22 7.03 3ifrA1 TRP 181 HE1 -0.02 0.70 0.06 -0.04 10.20 10.89 3ifrA1 TRP 181 HE3 0.13 0.04 -0.21 -0.04 7.59 7.50 3ifrA1 TRP 181 HZ2 0.08 0.11 -0.16 -0.04 7.44 7.44 3ifrA1 TRP 181 HZ3 0.28 0.10 -0.11 -0.04 7.13 7.36 3ifrA1 TRP 181 HH2 0.29 0.09 -0.28 -0.04 7.19 7.25 3ifrA1 ALA 182 H 0.39 0.46 -0.27 -0.55 8.40 8.44 3ifrA1 ALA 182 HA -0.04 0.07 0.29 -0.75 4.34 3.89 3ifrA1 ALA 182 HB3 0.35 0.03 -0.02 -0.04 1.41 1.73 3ifrA1 LEU 183 H 0.12 0.51 -0.13 -0.55 8.37 8.33 3ifrA1 LEU 183 HA 0.01 -0.02 0.54 -0.75 4.35 4.12 3ifrA1 LEU 183 HB2 0.22 0.13 0.12 -0.04 1.64 2.07 3ifrA1 LEU 183 HB3 0.07 0.02 0.10 -0.04 1.64 1.79 3ifrA1 LEU 183 HG 0.18 -0.07 -0.11 -0.04 1.64 1.60 3ifrA1 LEU 183 HD13 -0.13 0.01 -0.22 -0.04 0.93 0.54 3ifrA1 LEU 183 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 3ifrA1 GLU 184 H -0.03 0.58 0.08 -0.55 8.60 8.69 3ifrA1 GLU 184 HA -0.08 0.10 0.49 -0.75 4.29 4.04 3ifrA1 GLU 184 HB2 -0.13 -0.02 0.16 -0.04 2.09 2.07 3ifrA1 GLU 184 HB3 -0.13 -0.00 0.04 -0.04 1.99 1.86 3ifrA1 GLU 184 HG2 0.01 0.13 0.08 -0.04 2.34 2.51 3ifrA1 GLU 184 HG3 0.05 0.01 0.13 -0.04 2.34 2.49 3ifrA1 GLY 185 H -0.41 0.37 -0.48 -0.55 8.43 7.36 3ifrA1 GLY 185 HA2 -0.57 -0.12 0.37 -0.51 4.01 3.18 3ifrA1 GLY 185 HA3 -0.97 0.06 0.30 -0.51 4.01 2.89 3ifrA1 GLY 186 H -0.30 0.34 -0.22 -0.55 8.43 7.71 3ifrA1 GLY 186 HA2 -0.07 0.08 0.24 -0.51 4.01 3.75 3ifrA1 GLY 186 HA3 -0.14 0.06 0.72 -0.51 4.01 4.13 3ifrA1 PHE 187 H -0.23 0.67 0.18 -0.55 8.34 8.41 3ifrA1 PHE 187 HA 0.01 0.21 0.76 -0.75 4.62 4.85 3ifrA1 PHE 187 HB2 0.03 -0.02 0.00 -0.04 3.15 3.12 3ifrA1 PHE 187 HB3 0.05 -0.07 0.05 -0.04 3.06 3.05 3ifrA1 PHE 187 HD2 0.03 0.02 -0.27 -0.04 7.28 7.01 3ifrA1 PHE 187 HE2 0.04 0.02 -0.14 -0.04 7.38 7.27 3ifrA1 PHE 187 HZ 0.04 0.00 -0.20 -0.04 7.32 7.13 3ifrA1 ILE 188 H 0.04 0.20 -0.09 -0.55 8.25 7.85 3ifrA1 ILE 188 HA 0.10 0.29 0.92 -0.75 4.18 4.75 3ifrA1 ILE 188 HB 0.12 -0.03 -0.15 -0.04 1.89 1.79 3ifrA1 ILE 188 HG12 0.14 0.01 -0.67 -0.04 1.49 0.93 3ifrA1 ILE 188 HG13 0.18 -0.11 -0.51 -0.04 1.21 0.73 3ifrA1 ILE 188 HG23 0.17 -0.01 -0.49 -0.04 0.93 0.56 3ifrA1 ILE 188 HD13 0.18 0.02 -0.14 -0.04 0.88 0.90 3ifrA1 ASP 189 H 0.05 0.34 0.18 -0.55 8.40 8.43 3ifrA1 ASP 189 HA -0.04 0.31 0.76 -0.75 4.63 4.91 3ifrA1 ASP 189 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 3ifrA1 ASP 189 HB3 0.03 -0.12 0.19 -0.04 2.70 2.76 3ifrA1 LEU 190 H -0.02 0.74 0.26 -0.55 8.37 8.80 3ifrA1 LEU 190 HA 0.10 0.02 0.34 -0.75 4.35 4.05 3ifrA1 LEU 190 HB2 -0.05 0.22 0.14 -0.04 1.64 1.90 3ifrA1 LEU 190 HB3 -0.04 0.03 -0.10 -0.04 1.64 1.49 3ifrA1 LEU 190 HG -0.15 -0.02 -0.12 -0.04 1.64 1.31 3ifrA1 LEU 190 HD13 -0.10 0.00 -0.17 -0.04 0.93 0.62 3ifrA1 LEU 190 HD23 -0.11 -0.00 -0.29 -0.04 0.89 0.45 3ifrA1 ALA 191 H 0.00 0.14 -0.09 -0.55 8.40 7.91 3ifrA1 ALA 191 HA 0.03 0.09 0.38 -0.75 4.34 4.09 3ifrA1 ALA 191 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 3ifrA1 SER 192 H 0.05 0.13 -0.34 -0.55 8.46 7.75 3ifrA1 SER 192 HA 0.05 0.25 0.98 -0.75 4.49 5.01 3ifrA1 SER 192 HB2 0.04 0.02 0.06 -0.04 3.95 4.02 3ifrA1 SER 192 HB3 0.03 -0.05 -0.02 -0.04 3.93 3.84 3ifrA1 GLY 193 H 0.10 0.80 0.18 -0.55 8.43 8.96 3ifrA1 GLY 193 HA2 0.22 -0.03 0.23 -0.51 4.01 3.92 3ifrA1 GLY 193 HA3 0.11 0.07 0.37 -0.51 4.01 4.05 3ifrA1 THR 194 H 0.07 0.05 -0.21 -0.55 8.28 7.65 3ifrA1 THR 194 HA 0.06 0.21 0.94 -0.75 4.39 4.85 3ifrA1 THR 194 HB 0.04 -0.02 0.11 -0.04 4.32 4.40 3ifrA1 THR 194 HG23 0.03 0.09 -0.22 -0.04 1.22 1.07 3ifrA1 VAL 195 H 0.07 0.13 0.14 -0.55 8.24 8.02 3ifrA1 VAL 195 HA 0.12 0.21 0.48 -0.75 4.13 4.19 3ifrA1 VAL 195 HB 0.05 -0.01 0.13 -0.04 2.12 2.25 3ifrA1 VAL 195 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 3ifrA1 VAL 195 HG23 0.14 0.01 -0.03 -0.04 0.95 1.03 3ifrA1 GLU 196 H 0.09 0.62 0.37 -0.55 8.60 9.14 3ifrA1 GLU 196 HA 0.04 0.16 0.93 -0.75 4.29 4.67 3ifrA1 GLU 196 HB2 0.06 -0.02 0.10 -0.04 2.09 2.18 3ifrA1 GLU 196 HB3 0.04 -0.06 0.05 -0.04 1.99 1.98 3ifrA1 GLU 196 HG2 0.05 0.19 0.01 -0.04 2.34 2.55 3ifrA1 GLU 196 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 3ifrA1 ALA 197 H 0.03 0.18 0.16 -0.55 8.40 8.22 3ifrA1 ALA 197 HA 0.01 0.13 0.34 -0.75 4.34 4.06 3ifrA1 ALA 197 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 3ifrA1 ASP 198 H 0.04 0.10 0.04 -0.55 8.40 8.03 3ifrA1 ASP 198 HA 0.06 0.08 0.45 -0.75 4.63 4.46 3ifrA1 ASP 198 HB2 0.04 -0.02 0.07 -0.04 2.71 2.76 3ifrA1 ASP 198 HB3 0.05 -0.08 -0.11 -0.04 2.70 2.52 3ifrA1 LEU 199 H 0.08 0.11 -0.51 -0.55 8.37 7.49 3ifrA1 LEU 199 HA 0.15 0.04 0.30 -0.75 4.35 4.09 3ifrA1 LEU 199 HB2 0.14 0.05 0.15 -0.04 1.64 1.94 3ifrA1 LEU 199 HB3 0.22 0.28 0.10 -0.04 1.64 2.20 3ifrA1 LEU 199 HG 0.05 -0.18 -0.13 -0.04 1.64 1.34 3ifrA1 LEU 199 HD13 -0.01 -0.02 -0.36 -0.04 0.93 0.50 3ifrA1 LEU 199 HD23 0.03 0.04 -0.06 -0.04 0.89 0.86 3ifrA1 VAL 200 H 0.07 0.50 0.11 -0.55 8.24 8.37 3ifrA1 VAL 200 HA 0.03 0.02 0.51 -0.75 4.13 3.94 3ifrA1 VAL 200 HB -0.04 0.01 0.10 -0.04 2.12 2.15 3ifrA1 VAL 200 HG13 -0.20 0.01 -0.23 -0.04 0.97 0.51 3ifrA1 VAL 200 HG23 -0.29 0.04 0.01 -0.04 0.95 0.67 3ifrA1 ALA 201 H 0.06 0.74 -0.08 -0.55 8.40 8.58 3ifrA1 ALA 201 HA 0.10 0.06 0.33 -0.75 4.34 4.08 3ifrA1 ALA 201 HB3 0.08 0.01 0.03 -0.04 1.41 1.50 3ifrA1 LEU 202 H 0.12 0.33 -0.40 -0.55 8.37 7.87 3ifrA1 LEU 202 HA 0.06 -0.01 0.39 -0.75 4.35 4.04 3ifrA1 LEU 202 HB2 0.14 0.34 0.12 -0.04 1.64 2.19 3ifrA1 LEU 202 HB3 0.04 -0.06 -0.11 -0.04 1.64 1.47 3ifrA1 LEU 202 HG 0.14 0.01 0.03 -0.04 1.64 1.77 3ifrA1 LEU 202 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.92 3ifrA1 LEU 202 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 3ifrA1 ALA 203 H 0.11 0.63 -0.34 -0.55 8.40 8.26 3ifrA1 ALA 203 HA -0.05 0.10 0.64 -0.75 4.34 4.28 3ifrA1 ALA 203 HB3 0.23 -0.02 0.04 -0.04 1.41 1.62 3ifrA1 HIS 204 H 0.15 0.51 -0.31 -0.55 8.41 8.22 3ifrA1 HIS 204 HA 0.12 0.04 0.27 -0.75 4.63 4.30 3ifrA1 HIS 204 HB2 0.16 0.16 -0.19 -0.04 3.26 3.36 3ifrA1 HIS 204 HB3 0.14 -0.09 0.12 -0.04 3.20 3.33 3ifrA1 HIS 204 HD2 0.06 0.19 0.01 -0.04 6.97 7.18 3ifrA1 HIS 204 HE1 -0.02 -0.07 -0.04 -0.04 7.75 7.57 3ifrA1 ILE 205 H 0.18 0.09 -0.46 -0.55 8.25 7.51 3ifrA1 ILE 205 HA 0.01 0.24 0.84 -0.75 4.18 4.52 3ifrA1 ILE 205 HB -0.10 0.07 -0.00 -0.04 1.89 1.82 3ifrA1 ILE 205 HG12 0.06 -0.03 -0.18 -0.04 1.49 1.30 3ifrA1 ILE 205 HG13 -0.05 -0.01 -0.45 -0.04 1.21 0.66 3ifrA1 ILE 205 HG23 -0.09 0.03 -0.15 -0.04 0.93 0.68 3ifrA1 ILE 205 HD13 -0.07 -0.02 -0.20 -0.04 0.88 0.55 3ifrA1 PRO 206 HA 0.01 0.11 0.53 -0.51 4.44 4.57 3ifrA1 PRO 206 HB2 -0.02 -0.13 -0.02 -0.04 2.28 2.06 3ifrA1 PRO 206 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3ifrA1 PRO 206 HG2 -0.06 -0.00 0.05 -0.04 2.03 1.98 3ifrA1 PRO 206 HG3 -0.05 0.12 0.06 -0.04 2.03 2.11 3ifrA1 PRO 206 HD2 -0.12 0.17 0.20 -0.04 3.68 3.88 3ifrA1 PRO 206 HD3 -0.04 0.17 0.10 -0.04 3.65 3.84 3ifrA1 PRO 207 HA -0.07 0.10 0.30 -0.51 4.44 4.26 3ifrA1 PRO 207 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 3ifrA1 PRO 207 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 3ifrA1 PRO 207 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 3ifrA1 PRO 207 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 3ifrA1 PRO 207 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 3ifrA1 PRO 207 HD3 0.00 0.18 0.24 -0.04 3.65 4.03 3ifrA1 SER 208 H -0.03 0.06 -0.28 -0.55 8.46 7.66 3ifrA1 SER 208 HA -0.02 0.11 0.47 -0.75 4.49 4.28 3ifrA1 SER 208 HB2 -0.02 0.05 0.03 -0.04 3.95 3.97 3ifrA1 SER 208 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.85 3ifrA1 ALA 209 H -0.05 0.44 -0.52 -0.55 8.40 7.72 3ifrA1 ALA 209 HA -0.04 0.41 0.22 -0.75 4.34 4.18 3ifrA1 ALA 209 HB3 -0.07 -0.02 -0.14 -0.04 1.41 1.14 3ifrA1 VAL 210 H -0.07 0.24 -0.42 -0.55 8.24 7.43 3ifrA1 VAL 210 HA 0.01 0.23 1.03 -0.75 4.13 4.64 3ifrA1 VAL 210 HB -0.14 -0.02 0.04 -0.04 2.12 1.96 3ifrA1 VAL 210 HG13 0.14 0.04 -0.12 -0.04 0.97 0.98 3ifrA1 VAL 210 HG23 -0.50 -0.02 -0.14 -0.04 0.95 0.25 3ifrA1 PRO 211 HA -0.01 0.14 0.25 -0.51 4.44 4.31 3ifrA1 PRO 211 HB2 -0.02 -0.18 -0.29 -0.04 2.28 1.74 3ifrA1 PRO 211 HB3 -0.03 0.14 -0.27 -0.04 2.02 1.82 3ifrA1 PRO 211 HG2 -0.11 -0.05 -0.18 -0.04 2.03 1.65 3ifrA1 PRO 211 HG3 -0.05 0.08 -0.10 -0.04 2.03 1.91 3ifrA1 PRO 211 HD2 0.01 -0.03 0.15 -0.04 3.68 3.78 3ifrA1 PRO 211 HD3 -0.01 0.35 0.32 -0.04 3.65 4.27 3ifrA1 PRO 212 HA 0.05 -0.00 0.51 -0.51 4.44 4.49 3ifrA1 PRO 212 HB2 0.04 0.08 0.01 -0.04 2.28 2.37 3ifrA1 PRO 212 HB3 0.03 -0.02 0.16 -0.04 2.02 2.15 3ifrA1 PRO 212 HG2 0.01 0.04 0.14 -0.04 2.03 2.17 3ifrA1 PRO 212 HG3 0.01 0.01 0.14 -0.04 2.03 2.14 3ifrA1 PRO 212 HD2 -0.00 0.33 0.33 -0.04 3.68 4.29 3ifrA1 PRO 212 HD3 -0.00 0.13 0.24 -0.04 3.65 3.97 3ifrA1 ALA 213 H 0.08 0.01 0.21 -0.55 8.40 8.16 3ifrA1 ALA 213 HA 0.14 0.28 0.58 -0.75 4.34 4.58 3ifrA1 ALA 213 HB3 0.10 -0.05 0.07 -0.04 1.41 1.50 3ifrA1 HIS 214 H 0.15 0.28 0.34 -0.55 8.41 8.64 3ifrA1 HIS 214 HA -0.02 0.25 0.86 -0.75 4.63 4.97 3ifrA1 HIS 214 HB2 -0.00 0.11 -0.19 -0.04 3.26 3.14 3ifrA1 HIS 214 HB3 0.02 -0.13 -0.11 -0.04 3.20 2.94 3ifrA1 HIS 214 HD2 0.02 -0.27 -0.39 -0.04 6.97 6.28 3ifrA1 HIS 214 HE1 -0.06 0.25 -0.31 -0.04 7.75 7.58 3ifrA1 PRO 215 HA -0.11 -0.04 0.66 -0.51 4.44 4.44 3ifrA1 PRO 215 HB2 -0.24 -0.02 0.02 -0.04 2.28 2.00 3ifrA1 PRO 215 HB3 -0.17 0.07 0.10 -0.04 2.02 1.98 3ifrA1 PRO 215 HG2 -0.49 0.03 0.11 -0.04 2.03 1.64 3ifrA1 PRO 215 HG3 -0.23 0.10 0.10 -0.04 2.03 1.96 3ifrA1 PRO 215 HD2 -1.24 0.16 0.17 -0.04 3.68 2.73 3ifrA1 PRO 215 HD3 -0.35 0.21 0.24 -0.04 3.65 3.71 3ifrA1 THR 216 H 0.03 0.07 0.22 -0.55 8.28 8.06 3ifrA1 THR 216 HA 0.15 0.01 0.17 -0.75 4.39 3.96 3ifrA1 THR 216 HB 0.10 0.01 0.13 -0.04 4.32 4.52 3ifrA1 THR 216 HG23 0.11 0.04 -0.30 -0.04 1.22 1.03 3ifrA1 HIS 217 H 0.18 0.04 -0.16 -0.55 8.41 7.92 3ifrA1 HIS 217 HA 0.17 0.07 0.26 -0.75 4.63 4.38 3ifrA1 HIS 217 HB2 0.27 0.03 0.09 -0.04 3.26 3.62 3ifrA1 HIS 217 HB3 0.14 0.09 0.12 -0.04 3.20 3.50 3ifrA1 HIS 217 HD2 0.08 0.02 -0.14 -0.04 6.97 6.88 3ifrA1 HIS 217 HE1 -0.09 -0.03 0.01 -0.04 7.75 7.59 3ifrA1 ARG 218 H -0.48 0.25 -0.25 -0.55 8.46 7.43 3ifrA1 ARG 218 HA 0.00 0.09 0.63 -0.75 4.34 4.31 3ifrA1 ARG 218 HB2 -0.51 0.07 0.07 -0.04 1.90 1.49 3ifrA1 ARG 218 HB3 -0.08 0.11 -0.00 -0.04 1.80 1.79 3ifrA1 ARG 218 HG2 -0.15 0.01 0.03 -0.04 1.67 1.52 3ifrA1 ARG 218 HG3 -0.70 -0.09 0.02 -0.04 1.67 0.85 3ifrA1 ARG 218 HD2 -0.26 0.03 0.04 -0.04 3.22 2.99 3ifrA1 ARG 218 HD3 -0.09 0.01 0.03 -0.04 3.22 3.14 3ifrA1 VAL 219 H 0.06 0.09 0.17 -0.55 8.24 8.01 3ifrA1 VAL 219 HA -0.35 0.02 0.42 -0.75 4.13 3.47 3ifrA1 VAL 219 HB -0.09 -0.03 0.03 -0.04 2.12 1.99 3ifrA1 VAL 219 HG13 -0.38 -0.00 -0.03 -0.04 0.97 0.52 3ifrA1 VAL 219 HG23 -0.09 0.00 0.09 -0.04 0.95 0.91 3ifrA1 LEU 220 H -0.17 0.60 0.45 -0.55 8.37 8.70 3ifrA1 LEU 220 HA -0.33 0.09 0.62 -0.75 4.35 3.98 3ifrA1 LEU 220 HB2 -0.59 -0.09 -0.19 -0.04 1.64 0.72 3ifrA1 LEU 220 HB3 -0.16 0.22 -0.27 -0.04 1.64 1.39 3ifrA1 LEU 220 HG -0.16 0.00 -0.34 -0.04 1.64 1.10 3ifrA1 LEU 220 HD13 -0.32 -0.02 -0.10 -0.04 0.93 0.44 3ifrA1 LEU 220 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.59 3ifrA1 GLY 221 H -0.16 0.52 0.28 -0.55 8.43 8.51 3ifrA1 GLY 221 HA2 -0.09 0.05 0.24 -0.51 4.01 3.70 3ifrA1 GLY 221 HA3 -0.09 0.04 0.47 -0.51 4.01 3.92 3ifrA1 ALA 222 H -0.06 0.25 0.17 -0.55 8.40 8.21 3ifrA1 ALA 222 HA -0.07 0.28 0.83 -0.75 4.34 4.63 3ifrA1 ALA 222 HB3 -0.05 -0.00 -0.13 -0.04 1.41 1.19 3ifrA1 VAL 223 H -0.02 0.61 -0.02 -0.55 8.24 8.26 3ifrA1 VAL 223 HA 0.01 0.26 0.47 -0.75 4.13 4.12 3ifrA1 VAL 223 HB 0.02 -0.06 0.09 -0.04 2.12 2.13 3ifrA1 VAL 223 HG13 0.07 0.01 -0.30 -0.04 0.97 0.71 3ifrA1 VAL 223 HG23 0.04 0.03 -0.11 -0.04 0.95 0.87 3ifrA1 THR 224 H 0.02 0.57 0.35 -0.55 8.28 8.66 3ifrA1 THR 224 HA -0.00 0.14 0.46 -0.75 4.39 4.24 3ifrA1 THR 224 HB -0.00 -0.20 0.16 -0.04 4.32 4.24 3ifrA1 THR 224 HG23 -0.03 0.07 -0.03 -0.04 1.22 1.19 3ifrA1 ALA 225 H 0.01 0.18 0.17 -0.55 8.40 8.21 3ifrA1 ALA 225 HA 0.03 0.14 0.46 -0.75 4.34 4.22 3ifrA1 ALA 225 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 3ifrA1 GLU 226 H 0.02 0.11 0.00 -0.55 8.60 8.19 3ifrA1 GLU 226 HA 0.05 0.05 0.39 -0.75 4.29 4.03 3ifrA1 GLU 226 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 3ifrA1 GLU 226 HB3 0.05 0.07 0.00 -0.04 1.99 2.07 3ifrA1 GLU 226 HG2 0.02 -0.07 0.06 -0.04 2.34 2.30 3ifrA1 GLU 226 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 3ifrA1 ALA 227 H 0.07 0.04 -0.54 -0.55 8.40 7.42 3ifrA1 ALA 227 HA 0.26 0.05 0.21 -0.75 4.34 4.11 3ifrA1 ALA 227 HB3 0.16 0.06 0.10 -0.04 1.41 1.70 3ifrA1 ALA 228 H 0.07 0.47 -0.22 -0.55 8.40 8.17 3ifrA1 ALA 228 HA 0.08 0.10 0.36 -0.75 4.34 4.13 3ifrA1 ALA 228 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 3ifrA1 ALA 229 H 0.06 0.49 -0.13 -0.55 8.40 8.27 3ifrA1 ALA 229 HA 0.03 0.01 0.36 -0.75 4.34 3.99 3ifrA1 ALA 229 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 3ifrA1 LEU 230 H 0.10 0.48 -0.08 -0.55 8.37 8.32 3ifrA1 LEU 230 HA 0.02 0.02 0.40 -0.75 4.35 4.04 3ifrA1 LEU 230 HB2 0.24 0.05 0.03 -0.04 1.64 1.92 3ifrA1 LEU 230 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 3ifrA1 LEU 230 HG 0.14 0.10 0.08 -0.04 1.64 1.92 3ifrA1 LEU 230 HD13 0.36 -0.03 -0.09 -0.04 0.93 1.14 3ifrA1 LEU 230 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 3ifrA1 THR 231 H 0.04 0.42 -0.33 -0.55 8.28 7.86 3ifrA1 THR 231 HA -0.12 0.22 1.08 -0.75 4.39 4.82 3ifrA1 THR 231 HB -0.03 -0.09 0.08 -0.04 4.32 4.24 3ifrA1 THR 231 HG23 -0.15 -0.02 -0.11 -0.04 1.22 0.90 3ifrA1 GLY 232 H 0.03 0.63 -0.00 -0.55 8.43 8.53 3ifrA1 GLY 232 HA2 0.02 -0.01 0.32 -0.51 4.01 3.82 3ifrA1 GLY 232 HA3 -0.02 0.06 0.66 -0.51 4.01 4.20 3ifrA1 LEU 233 H 0.13 0.00 -0.57 -0.55 8.37 7.38 3ifrA1 LEU 233 HA 0.35 0.06 0.32 -0.75 4.35 4.33 3ifrA1 LEU 233 HB2 0.12 -0.05 -0.07 -0.04 1.64 1.59 3ifrA1 LEU 233 HB3 0.09 0.11 -0.16 -0.04 1.64 1.64 3ifrA1 LEU 233 HG 0.09 0.03 -0.10 -0.04 1.64 1.62 3ifrA1 LEU 233 HD13 0.28 0.01 -0.14 -0.04 0.93 1.04 3ifrA1 LEU 233 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.80 3ifrA1 PRO 234 HA 0.10 0.01 0.43 -0.51 4.44 4.48 3ifrA1 PRO 234 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.20 3ifrA1 PRO 234 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 3ifrA1 PRO 234 HG2 -0.15 0.17 0.04 -0.04 2.03 2.05 3ifrA1 PRO 234 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 3ifrA1 PRO 234 HD2 -0.00 0.04 0.10 -0.04 3.68 3.78 3ifrA1 PRO 234 HD3 0.18 0.12 0.15 -0.04 3.65 4.06 3ifrA1 THR 235 H 0.04 0.05 0.13 -0.55 8.28 7.96 3ifrA1 THR 235 HA 0.03 0.12 0.39 -0.75 4.39 4.18 3ifrA1 THR 235 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 3ifrA1 THR 235 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 3ifrA1 GLY 236 H 0.00 0.74 0.21 -0.55 8.43 8.83 3ifrA1 GLY 236 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.74 3ifrA1 GLY 236 HA3 -0.02 0.02 0.33 -0.51 4.01 3.84 3ifrA1 LEU 237 H -0.01 0.37 -0.59 -0.55 8.37 7.59 3ifrA1 LEU 237 HA -0.05 0.13 0.34 -0.75 4.35 4.02 3ifrA1 LEU 237 HB2 -0.02 0.17 -0.02 -0.04 1.64 1.73 3ifrA1 LEU 237 HB3 -0.01 -0.17 -0.05 -0.04 1.64 1.37 3ifrA1 LEU 237 HG -0.04 0.12 -0.38 -0.04 1.64 1.30 3ifrA1 LEU 237 HD13 -0.09 -0.02 -0.25 -0.04 0.93 0.53 3ifrA1 LEU 237 HD23 -0.03 -0.04 -0.24 -0.04 0.89 0.53 3ifrA1 PRO 238 HA -0.14 0.14 0.62 -0.51 4.44 4.55 3ifrA1 PRO 238 HB2 -0.15 -0.04 0.17 -0.04 2.28 2.21 3ifrA1 PRO 238 HB3 -0.25 -0.01 0.12 -0.04 2.02 1.84 3ifrA1 PRO 238 HG2 -0.06 0.12 0.19 -0.04 2.03 2.24 3ifrA1 PRO 238 HG3 -0.08 0.01 0.15 -0.04 2.03 2.06 3ifrA1 PRO 238 HD2 -0.05 0.18 0.10 -0.04 3.68 3.87 3ifrA1 PRO 238 HD3 -0.06 0.13 0.23 -0.04 3.65 3.92 3ifrA1 VAL 239 H -0.17 0.78 0.41 -0.55 8.24 8.71 3ifrA1 VAL 239 HA -0.04 0.22 1.11 -0.75 4.13 4.67 3ifrA1 VAL 239 HB -0.08 -0.11 -0.08 -0.04 2.12 1.81 3ifrA1 VAL 239 HG13 0.00 0.05 -0.14 -0.04 0.97 0.83 3ifrA1 VAL 239 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.66 3ifrA1 TYR 240 H 0.15 0.53 0.29 -0.55 8.29 8.70 3ifrA1 TYR 240 HA 0.04 -0.01 0.60 -0.75 4.56 4.44 3ifrA1 TYR 240 HB2 0.03 -0.08 0.07 -0.04 3.06 3.04 3ifrA1 TYR 240 HB3 0.06 0.22 0.06 -0.04 2.98 3.29 3ifrA1 TYR 240 HD2 0.01 0.09 -0.29 -0.04 7.15 6.92 3ifrA1 TYR 240 HE2 -0.04 0.02 -0.01 -0.04 6.85 6.79 3ifrA1 GLY 241 H 0.33 0.62 0.19 -0.55 8.43 9.03 3ifrA1 GLY 241 HA2 0.12 -0.07 0.43 -0.51 4.01 3.98 3ifrA1 GLY 241 HA3 0.35 0.05 0.20 -0.51 4.01 4.11 3ifrA1 GLY 242 H 0.16 0.03 0.10 -0.55 8.43 8.17 3ifrA1 GLY 242 HA2 0.04 0.28 0.69 -0.51 4.01 4.51 3ifrA1 GLY 242 HA3 0.30 -0.14 0.29 -0.51 4.01 3.95 3ifrA1 ALA 243 H -0.46 0.53 0.36 -0.55 8.40 8.28 3ifrA1 ALA 243 HA -0.06 0.10 0.78 -0.75 4.34 4.41 3ifrA1 ALA 243 HB3 -0.08 0.03 -0.12 -0.04 1.41 1.20 3ifrA1 ALA 244 H -0.03 0.18 0.15 -0.55 8.40 8.15 3ifrA1 ALA 244 HA 0.03 0.12 0.76 -0.75 4.34 4.50 3ifrA1 ALA 244 HB3 0.08 0.02 0.13 -0.04 1.41 1.59 3ifrA1 ASP 245 H 0.08 0.51 0.35 -0.55 8.40 8.79 3ifrA1 ASP 245 HA -0.04 0.02 0.19 -0.75 4.63 4.05 3ifrA1 ASP 245 HB2 0.03 -0.05 0.03 -0.04 2.71 2.67 3ifrA1 ASP 245 HB3 0.02 -0.10 0.19 -0.04 2.70 2.76 3ifrA1 HIS 246 H 0.34 0.20 -0.09 -0.55 8.41 8.31 3ifrA1 HIS 246 HA -0.01 0.06 0.48 -0.75 4.63 4.41 3ifrA1 HIS 246 HB2 -0.01 0.06 0.00 -0.04 3.26 3.27 3ifrA1 HIS 246 HB3 0.00 0.01 0.03 -0.04 3.20 3.20 3ifrA1 HIS 246 HD2 -0.01 0.06 -0.15 -0.04 6.97 6.83 3ifrA1 HIS 246 HE1 0.02 0.03 -0.05 -0.04 7.75 7.70 3ifrA1 ILE 247 H -0.49 0.12 -0.24 -0.55 8.25 7.09 3ifrA1 ILE 247 HA -0.29 0.13 0.47 -0.75 4.18 3.74 3ifrA1 ILE 247 HB -0.17 0.01 0.04 -0.04 1.89 1.72 3ifrA1 ILE 247 HG12 -0.62 -0.14 -0.00 -0.04 1.49 0.69 3ifrA1 ILE 247 HG13 -0.22 0.10 0.00 -0.04 1.21 1.06 3ifrA1 ILE 247 HG23 -0.29 0.05 -0.01 -0.04 0.93 0.63 3ifrA1 ILE 247 HD13 -0.42 0.03 -0.13 -0.04 0.88 0.32 3ifrA1 ALA 248 H -0.09 0.46 -0.16 -0.55 8.40 8.07 3ifrA1 ALA 248 HA 0.01 0.08 0.37 -0.75 4.34 4.05 3ifrA1 ALA 248 HB3 -0.01 -0.02 -0.07 -0.04 1.41 1.27 3ifrA1 SER 249 H -0.03 0.44 -0.28 -0.55 8.46 8.04 3ifrA1 SER 249 HA -0.02 0.02 0.30 -0.75 4.49 4.04 3ifrA1 SER 249 HB2 0.01 0.09 0.12 -0.04 3.95 4.13 3ifrA1 SER 249 HB3 -0.00 0.03 -0.15 -0.04 3.93 3.77 3ifrA1 ALA 250 H -0.08 0.35 -0.28 -0.55 8.40 7.84 3ifrA1 ALA 250 HA -0.09 0.02 0.29 -0.75 4.34 3.80 3ifrA1 ALA 250 HB3 -0.16 0.03 0.02 -0.04 1.41 1.26 3ifrA1 LEU 251 H -0.04 0.56 -0.07 -0.55 8.37 8.27 3ifrA1 LEU 251 HA 0.03 0.11 0.29 -0.75 4.35 4.03 3ifrA1 LEU 251 HB2 0.14 -0.05 0.09 -0.04 1.64 1.78 3ifrA1 LEU 251 HB3 0.07 0.08 0.13 -0.04 1.64 1.88 3ifrA1 LEU 251 HG 0.10 0.03 -0.31 -0.04 1.64 1.42 3ifrA1 LEU 251 HD13 0.21 -0.02 -0.10 -0.04 0.93 0.98 3ifrA1 LEU 251 HD23 0.47 0.00 -0.06 -0.04 0.89 1.26 3ifrA1 ALA 252 H -0.04 0.52 -0.27 -0.55 8.40 8.06 3ifrA1 ALA 252 HA -0.18 0.05 0.22 -0.75 4.34 3.67 3ifrA1 ALA 252 HB3 -0.05 -0.04 -0.09 -0.04 1.41 1.19 3ifrA1 ALA 253 H -0.11 0.46 -0.43 -0.55 8.40 7.77 3ifrA1 ALA 253 HA -0.12 0.06 0.50 -0.75 4.34 4.02 3ifrA1 ALA 253 HB3 -0.11 -0.03 -0.04 -0.04 1.41 1.19 3ifrA1 GLY 254 H -0.20 0.53 -0.72 -0.55 8.43 7.49 3ifrA1 GLY 254 HA2 -0.21 0.02 0.16 -0.51 4.01 3.47 3ifrA1 GLY 254 HA3 -0.34 0.08 0.49 -0.51 4.01 3.73 3ifrA1 ILE 255 H -0.22 0.49 -0.25 -0.55 8.25 7.71 3ifrA1 ILE 255 HA -0.24 0.11 0.74 -0.75 4.18 4.04 3ifrA1 ILE 255 HB -0.14 -0.03 -0.19 -0.04 1.89 1.49 3ifrA1 ILE 255 HG12 -0.11 -0.01 -0.35 -0.04 1.49 0.98 3ifrA1 ILE 255 HG13 -0.20 0.01 -0.33 -0.04 1.21 0.65 3ifrA1 ILE 255 HG23 -0.02 -0.01 -0.29 -0.04 0.93 0.57 3ifrA1 ILE 255 HD13 -0.35 0.02 -0.43 -0.04 0.88 0.08 3ifrA1 THR 256 H -0.08 0.18 -0.01 -0.55 8.28 7.83 3ifrA1 THR 256 HA -0.16 0.18 0.85 -0.75 4.39 4.51 3ifrA1 THR 256 HB -0.02 -0.09 -0.06 -0.04 4.32 4.11 3ifrA1 THR 256 HG23 -0.00 0.02 -0.53 -0.04 1.22 0.67 3ifrA1 ARG 257 H -0.03 0.07 0.11 -0.55 8.46 8.06 3ifrA1 ARG 257 HA -0.05 0.26 0.97 -0.75 4.34 4.77 3ifrA1 ARG 257 HB2 0.01 0.05 -0.03 -0.04 1.90 1.88 3ifrA1 ARG 257 HB3 -0.00 0.07 0.05 -0.04 1.80 1.87 3ifrA1 ARG 257 HG2 0.01 0.02 -0.14 -0.04 1.67 1.52 3ifrA1 ARG 257 HG3 0.00 -0.14 -0.10 -0.04 1.67 1.39 3ifrA1 ARG 257 HD2 0.04 0.03 -0.01 -0.04 3.22 3.23 3ifrA1 ARG 257 HD3 0.02 0.04 -0.02 -0.04 3.22 3.21 3ifrA1 PRO 258 HA 0.01 0.08 0.02 -0.51 4.44 4.04 3ifrA1 PRO 258 HB2 0.01 0.07 0.07 -0.04 2.28 2.38 3ifrA1 PRO 258 HB3 0.02 -0.12 0.10 -0.04 2.02 1.98 3ifrA1 PRO 258 HG2 -0.00 0.05 0.06 -0.04 2.03 2.09 3ifrA1 PRO 258 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 3ifrA1 PRO 258 HD2 -0.01 0.09 0.16 -0.04 3.68 3.87 3ifrA1 PRO 258 HD3 -0.04 0.18 0.15 -0.04 3.65 3.89 3ifrA1 GLY 259 H -0.01 0.82 0.40 -0.55 8.43 9.10 3ifrA1 GLY 259 HA2 -0.03 0.20 0.34 -0.51 4.01 4.01 3ifrA1 GLY 259 HA3 -0.03 0.13 0.71 -0.51 4.01 4.32 3ifrA1 ASP 260 H -0.02 0.56 -0.02 -0.55 8.40 8.37 3ifrA1 ASP 260 HA 0.01 0.17 0.78 -0.75 4.63 4.84 3ifrA1 ASP 260 HB2 -0.02 -0.08 0.15 -0.04 2.71 2.72 3ifrA1 ASP 260 HB3 -0.03 0.03 0.01 -0.04 2.70 2.67 3ifrA1 VAL 261 H -0.02 0.88 0.52 -0.55 8.24 9.07 3ifrA1 VAL 261 HA -0.07 0.25 1.16 -0.75 4.13 4.72 3ifrA1 VAL 261 HB -0.50 -0.06 0.02 -0.04 2.12 1.54 3ifrA1 VAL 261 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 3ifrA1 VAL 261 HG23 -0.33 0.03 -0.22 -0.04 0.95 0.38 3ifrA1 LEU 262 H -0.02 0.73 0.37 -0.55 8.37 8.89 3ifrA1 LEU 262 HA 0.10 0.22 1.00 -0.75 4.35 4.91 3ifrA1 LEU 262 HB2 -0.07 0.03 -0.06 -0.04 1.64 1.50 3ifrA1 LEU 262 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.57 3ifrA1 LEU 262 HG -0.02 -0.04 -0.47 -0.04 1.64 1.07 3ifrA1 LEU 262 HD13 0.02 0.03 -0.22 -0.04 0.93 0.71 3ifrA1 LEU 262 HD23 -0.03 -0.03 -0.22 -0.04 0.89 0.57 3ifrA1 LEU 263 H 0.01 0.73 0.33 -0.55 8.37 8.89 3ifrA1 LEU 263 HA -0.25 0.24 1.06 -0.75 4.35 4.64 3ifrA1 LEU 263 HB2 -0.12 0.18 0.24 -0.04 1.64 1.90 3ifrA1 LEU 263 HB3 -0.71 -0.09 -0.03 -0.04 1.64 0.77 3ifrA1 LEU 263 HG -0.99 -0.03 -0.07 -0.04 1.64 0.52 3ifrA1 LEU 263 HD13 -0.00 0.01 -0.23 -0.04 0.93 0.67 3ifrA1 LEU 263 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.61 3ifrA1 LYS 264 H -0.16 0.67 0.24 -0.55 8.42 8.61 3ifrA1 LYS 264 HA -0.01 0.08 0.48 -0.75 4.32 4.12 3ifrA1 LYS 264 HB2 -0.02 0.10 -0.03 -0.04 1.87 1.89 3ifrA1 LYS 264 HB3 -0.00 -0.18 0.26 -0.04 1.79 1.83 3ifrA1 LYS 264 HG2 0.04 -0.09 -0.12 -0.04 1.46 1.25 3ifrA1 LYS 264 HG3 0.02 0.01 -0.17 -0.04 1.46 1.28 3ifrA1 LYS 264 HD2 0.02 0.06 -0.15 -0.04 1.69 1.58 3ifrA1 LYS 264 HD3 0.03 0.01 -0.07 -0.04 1.68 1.60 3ifrA1 LYS 264 HE2 0.02 0.03 -0.12 -0.04 2.99 2.89 3ifrA1 LYS 264 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.89 3ifrA1 PHE 265 H 0.21 0.66 0.25 -0.55 8.34 8.90 3ifrA1 PHE 265 HA 0.07 0.19 0.77 -0.75 4.62 4.90 3ifrA1 PHE 265 HB2 -0.08 -0.02 0.17 -0.04 3.15 3.18 3ifrA1 PHE 265 HB3 -0.05 -0.06 0.17 -0.04 3.06 3.07 3ifrA1 PHE 265 HD2 -0.71 0.04 -0.01 -0.04 7.28 6.55 3ifrA1 PHE 265 HE2 -0.72 0.05 -0.11 -0.04 7.38 6.56 3ifrA1 PHE 265 HZ -0.73 0.07 -0.13 -0.04 7.32 6.49 3ifrA1 GLY 266 H 0.09 0.46 -0.26 -0.55 8.43 8.17 3ifrA1 GLY 266 HA2 0.14 0.02 0.70 -0.51 4.01 4.36 3ifrA1 GLY 266 HA3 0.09 0.10 0.31 -0.51 4.01 4.01 3ifrA1 GLY 267 H 0.10 0.16 0.16 -0.55 8.43 8.31 3ifrA1 GLY 267 HA2 0.14 -0.06 0.42 -0.51 4.01 4.00 3ifrA1 GLY 267 HA3 0.10 0.11 0.37 -0.51 4.01 4.08 3ifrA1 ALA 268 H 0.07 0.09 -0.02 -0.55 8.40 7.99 3ifrA1 ALA 268 HA 0.06 0.15 0.67 -0.75 4.34 4.47 3ifrA1 ALA 268 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 3ifrA1 GLY 269 H -0.02 0.20 0.01 -0.55 8.43 8.07 3ifrA1 GLY 269 HA2 0.03 0.17 0.69 -0.51 4.01 4.39 3ifrA1 GLY 269 HA3 -0.08 0.07 0.29 -0.51 4.01 3.78 3ifrA1 ASP 270 H 0.03 0.30 0.39 -0.55 8.40 8.57 3ifrA1 ASP 270 HA -0.04 0.33 1.10 -0.75 4.63 5.27 3ifrA1 ASP 270 HB2 0.02 -0.14 0.05 -0.04 2.71 2.59 3ifrA1 ASP 270 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 3ifrA1 ILE 271 H -0.05 0.70 0.32 -0.55 8.25 8.68 3ifrA1 ILE 271 HA 0.01 0.36 0.88 -0.75 4.18 4.68 3ifrA1 ILE 271 HB 0.14 0.01 -0.04 -0.04 1.89 1.95 3ifrA1 ILE 271 HG12 0.02 -0.01 -0.29 -0.04 1.49 1.16 3ifrA1 ILE 271 HG13 0.04 0.14 0.01 -0.04 1.21 1.36 3ifrA1 ILE 271 HG23 -0.28 -0.02 -0.07 -0.04 0.93 0.52 3ifrA1 ILE 271 HD13 0.15 -0.01 -0.16 -0.04 0.88 0.82 3ifrA1 ILE 272 H -0.02 0.51 0.31 -0.55 8.25 8.50 3ifrA1 ILE 272 HA -0.03 0.25 0.95 -0.75 4.18 4.60 3ifrA1 ILE 272 HB -0.06 -0.07 0.01 -0.04 1.89 1.72 3ifrA1 ILE 272 HG12 0.05 0.08 -0.44 -0.04 1.49 1.14 3ifrA1 ILE 272 HG13 0.00 -0.03 -0.24 -0.04 1.21 0.90 3ifrA1 ILE 272 HG23 -0.11 0.02 -0.12 -0.04 0.93 0.68 3ifrA1 ILE 272 HD13 0.05 -0.04 -0.17 -0.04 0.88 0.69 3ifrA1 VAL 273 H -0.09 0.54 0.17 -0.55 8.24 8.31 3ifrA1 VAL 273 HA -0.07 0.29 1.09 -0.75 4.13 4.68 3ifrA1 VAL 273 HB -0.12 0.06 -0.01 -0.04 2.12 2.01 3ifrA1 VAL 273 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 3ifrA1 VAL 273 HG23 -0.03 -0.04 -0.33 -0.04 0.95 0.50 3ifrA1 ALA 274 H -0.04 0.48 0.21 -0.55 8.40 8.50 3ifrA1 ALA 274 HA 0.04 0.30 0.94 -0.75 4.34 4.86 3ifrA1 ALA 274 HB3 0.09 0.02 -0.24 -0.04 1.41 1.24 3ifrA1 SER 275 H 0.06 0.56 0.27 -0.55 8.46 8.80 3ifrA1 SER 275 HA 0.06 0.07 0.84 -0.75 4.49 4.71 3ifrA1 SER 275 HB2 0.08 0.14 -0.08 -0.04 3.95 4.05 3ifrA1 SER 275 HB3 -0.05 0.05 -0.10 -0.04 3.93 3.79 3ifrA1 ALA 276 H 0.08 0.21 0.18 -0.55 8.40 8.32 3ifrA1 ALA 276 HA 0.12 0.18 0.82 -0.75 4.34 4.71 3ifrA1 ALA 276 HB3 0.05 0.01 0.13 -0.04 1.41 1.57 3ifrA1 THR 277 H 0.17 0.04 -0.27 -0.55 8.28 7.67 3ifrA1 THR 277 HA 0.01 0.12 0.50 -0.75 4.39 4.26 3ifrA1 THR 277 HB 0.15 -0.04 -0.03 -0.04 4.32 4.36 3ifrA1 THR 277 HG23 -0.15 0.02 -0.33 -0.04 1.22 0.71 3ifrA1 ALA 278 H -0.27 0.20 0.12 -0.55 8.40 7.91 3ifrA1 ALA 278 HA -0.48 0.13 0.84 -0.75 4.34 4.08 3ifrA1 ALA 278 HB3 -1.54 -0.00 0.02 -0.04 1.41 -0.15 3ifrA1 LYS 279 H -0.04 0.23 -0.18 -0.55 8.42 7.87 3ifrA1 LYS 279 HA -0.09 0.01 0.66 -0.75 4.32 4.15 3ifrA1 LYS 279 HB2 -0.12 0.01 -0.45 -0.04 1.87 1.27 3ifrA1 LYS 279 HB3 -0.14 0.02 -0.03 -0.04 1.79 1.60 3ifrA1 LYS 279 HG2 -0.07 0.12 -0.01 -0.04 1.46 1.45 3ifrA1 LYS 279 HG3 -0.08 -0.08 0.09 -0.04 1.46 1.35 3ifrA1 LYS 279 HD2 -0.12 -0.07 0.01 -0.04 1.69 1.47 3ifrA1 LYS 279 HD3 -0.16 0.34 0.12 -0.04 1.68 1.94 3ifrA1 LYS 279 HE2 -0.06 -0.05 0.03 -0.04 2.99 2.87 3ifrA1 LYS 279 HE3 -0.06 -0.09 0.03 -0.04 2.99 2.83 3ifrA1 SER 280 H -0.07 0.08 0.07 -0.55 8.46 7.99 3ifrA1 SER 280 HA -0.02 0.09 0.42 -0.75 4.49 4.23 3ifrA1 SER 280 HB2 -0.02 -0.01 -0.14 -0.04 3.95 3.75 3ifrA1 SER 280 HB3 -0.05 -0.05 0.17 -0.04 3.93 3.97 3ifrA1 ASP 281 H -0.01 0.39 0.15 -0.55 8.40 8.38 3ifrA1 ASP 281 HA -0.02 0.07 0.19 -0.75 4.63 4.12 3ifrA1 ASP 281 HB2 -0.01 0.35 0.11 -0.04 2.71 3.12 3ifrA1 ASP 281 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.64 3ifrA1 PRO 282 HA 0.00 0.02 0.31 -0.51 4.44 4.26 3ifrA1 PRO 282 HB2 -0.02 0.06 -0.08 -0.04 2.28 2.20 3ifrA1 PRO 282 HB3 -0.01 0.01 0.08 -0.04 2.02 2.07 3ifrA1 PRO 282 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 3ifrA1 PRO 282 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.03 3ifrA1 PRO 282 HD2 -0.02 0.17 0.15 -0.04 3.68 3.93 3ifrA1 PRO 282 HD3 -0.01 0.12 0.07 -0.04 3.65 3.79 3ifrA1 ARG 283 H -0.06 0.00 -1.30 -0.55 8.46 6.55 3ifrA1 ARG 283 HA -0.11 0.16 0.52 -0.75 4.34 4.16 3ifrA1 ARG 283 HB2 -0.10 0.02 -0.05 -0.04 1.90 1.73 3ifrA1 ARG 283 HB3 -0.18 0.01 0.02 -0.04 1.80 1.61 3ifrA1 ARG 283 HG2 -0.08 0.04 -0.11 -0.04 1.67 1.48 3ifrA1 ARG 283 HG3 -0.05 -0.13 -0.23 -0.04 1.67 1.22 3ifrA1 ARG 283 HD2 -0.09 0.02 -0.05 -0.04 3.22 3.06 3ifrA1 ARG 283 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 3ifrA1 LEU 284 H -0.13 0.71 0.18 -0.55 8.37 8.58 3ifrA1 LEU 284 HA -0.44 0.13 0.84 -0.75 4.35 4.12 3ifrA1 LEU 284 HB2 -0.07 -0.05 0.01 -0.04 1.64 1.48 3ifrA1 LEU 284 HB3 -0.11 0.06 -0.07 -0.04 1.64 1.49 3ifrA1 LEU 284 HG -0.11 -0.12 -0.48 -0.04 1.64 0.88 3ifrA1 LEU 284 HD13 0.01 0.00 -0.20 -0.04 0.93 0.70 3ifrA1 LEU 284 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 3ifrA1 TYR 285 H -0.61 0.49 0.41 -0.55 8.29 8.03 3ifrA1 TYR 285 HA -0.01 0.21 0.97 -0.75 4.56 4.97 3ifrA1 TYR 285 HB2 -0.00 -0.04 -0.03 -0.04 3.06 2.95 3ifrA1 TYR 285 HB3 -0.01 -0.03 0.18 -0.04 2.98 3.08 3ifrA1 TYR 285 HD2 -0.01 -0.04 -0.09 -0.04 7.15 6.97 3ifrA1 TYR 285 HE2 -0.03 -0.05 -0.06 -0.04 6.85 6.68 3ifrA1 LEU 286 H 0.07 0.47 0.31 -0.55 8.37 8.67 3ifrA1 LEU 286 HA -0.01 0.14 1.00 -0.75 4.35 4.72 3ifrA1 LEU 286 HB2 -0.04 0.03 0.00 -0.04 1.64 1.59 3ifrA1 LEU 286 HB3 -0.05 0.05 0.09 -0.04 1.64 1.69 3ifrA1 LEU 286 HG -0.09 -0.00 -0.16 -0.04 1.64 1.35 3ifrA1 LEU 286 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 3ifrA1 LEU 286 HD23 -0.18 -0.02 -0.15 -0.04 0.89 0.50 3ifrA1 ASP 287 H -0.02 0.26 0.04 -0.55 8.40 8.13 3ifrA1 ASP 287 HA -0.00 0.08 0.57 -0.75 4.63 4.52 3ifrA1 ASP 287 HB2 -0.02 0.16 -0.06 -0.04 2.71 2.75 3ifrA1 ASP 287 HB3 -0.00 0.07 0.00 -0.04 2.70 2.73 3ifrA1 TYR 288 H 0.18 0.03 0.09 -0.55 8.29 8.03 3ifrA1 TYR 288 HA -0.04 0.16 0.86 -0.75 4.56 4.79 3ifrA1 TYR 288 HB2 -0.00 -0.19 0.07 -0.04 3.06 2.91 3ifrA1 TYR 288 HB3 -0.09 0.23 0.06 -0.04 2.98 3.14 3ifrA1 TYR 288 HD2 -0.13 -0.01 -0.06 -0.04 7.15 6.91 3ifrA1 TYR 288 HE2 0.06 0.03 -0.10 -0.04 6.85 6.81 3ifrA1 HIS 289 H 0.03 0.52 -0.02 -0.55 8.41 8.39 3ifrA1 HIS 289 HA -0.09 0.03 0.49 -0.75 4.63 4.31 3ifrA1 HIS 289 HB2 -0.12 0.09 -0.42 -0.04 3.26 2.77 3ifrA1 HIS 289 HB3 -0.21 0.20 -0.17 -0.04 3.20 2.98 3ifrA1 HIS 289 HD2 -0.12 0.07 -0.11 -0.04 6.97 6.77 3ifrA1 HIS 289 HE1 -0.13 0.02 0.03 -0.04 7.75 7.62 3ifrA1 LEU 290 H 0.43 0.11 0.04 -0.55 8.37 8.40 3ifrA1 LEU 290 HA -0.01 0.03 0.57 -0.75 4.35 4.19 3ifrA1 LEU 290 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.59 3ifrA1 LEU 290 HB3 0.04 0.04 -0.02 -0.04 1.64 1.66 3ifrA1 LEU 290 HG 0.04 -0.00 -0.12 -0.04 1.64 1.51 3ifrA1 LEU 290 HD13 0.09 0.00 -0.15 -0.04 0.93 0.84 3ifrA1 LEU 290 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 3ifrA1 VAL 291 H -0.63 0.00 -0.11 -0.55 8.24 6.95 3ifrA1 VAL 291 HA -1.63 0.12 0.44 -0.75 4.13 2.31 3ifrA1 VAL 291 HB -1.02 -0.04 0.04 -0.04 2.12 1.06 3ifrA1 VAL 291 HG13 -0.73 0.06 -0.08 -0.04 0.97 0.18 3ifrA1 VAL 291 HG23 -1.09 -0.01 0.02 -0.04 0.95 -0.17 3ifrA1 PRO 292 HA -0.36 0.00 0.31 -0.51 4.44 3.88 3ifrA1 PRO 292 HB2 -0.27 0.01 0.12 -0.04 2.28 2.10 3ifrA1 PRO 292 HB3 -0.51 0.01 0.09 -0.04 2.02 1.57 3ifrA1 PRO 292 HG2 -0.22 0.05 0.10 -0.04 2.03 1.92 3ifrA1 PRO 292 HG3 -1.08 0.03 0.12 -0.04 2.03 1.07 3ifrA1 PRO 292 HD2 -0.57 0.05 0.20 -0.04 3.68 3.33 3ifrA1 PRO 292 HD3 -0.89 0.20 0.29 -0.04 3.65 3.21 3ifrA1 GLY 293 H -0.20 0.14 0.16 -0.55 8.43 7.98 3ifrA1 GLY 293 HA2 -0.12 -0.03 0.35 -0.51 4.01 3.71 3ifrA1 GLY 293 HA3 -0.13 0.16 0.69 -0.51 4.01 4.22 3ifrA1 LEU 294 H -0.24 0.52 -0.25 -0.55 8.37 7.86 3ifrA1 LEU 294 HA -0.06 0.24 0.96 -0.75 4.35 4.73 3ifrA1 LEU 294 HB2 -0.21 -0.05 -0.02 -0.04 1.64 1.32 3ifrA1 LEU 294 HB3 -0.01 0.04 0.06 -0.04 1.64 1.68 3ifrA1 LEU 294 HG -0.22 0.05 -0.24 -0.04 1.64 1.19 3ifrA1 LEU 294 HD13 -0.20 -0.04 -0.16 -0.04 0.93 0.49 3ifrA1 LEU 294 HD23 -0.05 0.01 -0.27 -0.04 0.89 0.54 3ifrA1 TYR 295 H 0.16 0.68 0.32 -0.55 8.29 8.90 3ifrA1 TYR 295 HA -0.02 -0.03 0.89 -0.75 4.56 4.65 3ifrA1 TYR 295 HB2 -0.04 0.14 -0.07 -0.04 3.06 3.05 3ifrA1 TYR 295 HB3 -0.11 -0.03 0.11 -0.04 2.98 2.91 3ifrA1 TYR 295 HD2 -0.16 0.05 -0.24 -0.04 7.15 6.76 3ifrA1 TYR 295 HE2 -0.10 0.03 -0.09 -0.04 6.85 6.65 3ifrA1 ALA 296 H 0.02 0.57 0.10 -0.55 8.40 8.54 3ifrA1 ALA 296 HA -0.10 0.53 0.97 -0.75 4.34 4.98 3ifrA1 ALA 296 HB3 -0.24 -0.06 -0.16 -0.04 1.41 0.90 3ifrA1 PRO 297 HA -0.08 0.15 0.61 -0.51 4.44 4.61 3ifrA1 PRO 297 HB2 -0.30 -0.02 -0.05 -0.04 2.28 1.87 3ifrA1 PRO 297 HB3 -0.22 0.07 -0.00 -0.04 2.02 1.83 3ifrA1 PRO 297 HG2 -1.61 0.03 -0.04 -0.04 2.03 0.38 3ifrA1 PRO 297 HG3 -0.52 0.02 0.02 -0.04 2.03 1.51 3ifrA1 PRO 297 HD2 -0.25 0.24 -0.01 -0.04 3.68 3.61 3ifrA1 PRO 297 HD3 -0.15 -0.02 -0.22 -0.04 3.65 3.22 3ifrA1 ASN 298 H 0.00 0.74 0.46 -0.55 8.53 9.19 3ifrA1 ASN 298 HA -0.01 0.24 0.95 -0.75 4.76 5.19 3ifrA1 ASN 298 HB2 0.11 -0.02 0.17 -0.04 2.88 3.09 3ifrA1 ASN 298 HB3 0.06 -0.03 -0.05 -0.04 2.79 2.73 3ifrA1 ASN 298 HD21 0.21 -0.10 -0.26 -0.04 7.03 6.85 3ifrA1 ASN 298 HD22 0.08 0.36 -0.01 -0.04 7.74 8.13 3ifrA1 GLY 299 H -0.01 0.59 0.48 -0.55 8.43 8.94 3ifrA1 GLY 299 HA2 -0.24 0.12 0.86 -0.51 4.01 4.24 3ifrA1 GLY 299 HA3 -0.10 0.10 0.39 -0.51 4.01 3.88 3ifrA1 CYS 300 H 0.04 0.48 0.18 -0.55 8.50 8.65 3ifrA1 CYS 300 HA -0.04 0.30 0.90 -0.75 4.58 4.99 3ifrA1 CYS 300 HB2 0.13 -0.06 -0.19 -0.04 2.97 2.81 3ifrA1 CYS 300 HB3 0.18 0.05 0.04 -0.04 2.97 3.20 3ifrA1 ALA 302 HA 0.02 -0.08 0.24 -0.75 4.34 3.76 3ifrA1 ALA 302 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.35 3ifrA1 ALA 303 H 0.06 0.33 0.15 -0.55 8.40 8.39 3ifrA1 ALA 303 HA 0.08 0.13 1.11 -0.75 4.34 4.90 3ifrA1 ALA 303 HB3 0.18 0.03 0.13 -0.04 1.41 1.71 3ifrA1 THR 304 H 0.12 0.33 0.30 -0.55 8.28 8.49 3ifrA1 THR 304 HA 0.23 0.25 0.91 -0.75 4.39 5.03 3ifrA1 THR 304 HB 0.13 -0.02 -0.16 -0.04 4.32 4.23 3ifrA1 THR 304 HG23 0.36 -0.00 -0.09 -0.04 1.22 1.45 3ifrA1 GLY 305 H 0.25 0.69 0.19 -0.55 8.43 9.01 3ifrA1 GLY 305 HA2 0.33 0.08 0.56 -0.51 4.01 4.46 3ifrA1 GLY 305 HA3 0.27 0.03 0.19 -0.51 4.01 3.98 3ifrA1 SER 306 H 0.15 0.65 0.17 -0.55 8.46 8.88 3ifrA1 SER 306 HA 0.13 0.04 0.50 -0.75 4.49 4.40 3ifrA1 SER 306 HB2 0.07 0.03 0.07 -0.04 3.95 4.07 3ifrA1 SER 306 HB3 0.09 0.03 0.14 -0.04 3.93 4.14 3ifrA1 ALA 307 H 0.12 0.14 -0.37 -0.55 8.40 7.74 3ifrA1 ALA 307 HA -0.11 0.06 0.38 -0.75 4.34 3.91 3ifrA1 ALA 307 HB3 0.11 0.05 -0.04 -0.04 1.41 1.50 3ifrA1 LEU 308 H 0.10 0.33 -0.36 -0.55 8.37 7.89 3ifrA1 LEU 308 HA -0.08 0.07 0.53 -0.75 4.35 4.12 3ifrA1 LEU 308 HB2 0.08 0.10 0.15 -0.04 1.64 1.93 3ifrA1 LEU 308 HB3 0.11 -0.06 -0.06 -0.04 1.64 1.60 3ifrA1 LEU 308 HG -1.05 -0.02 -0.03 -0.04 1.64 0.50 3ifrA1 LEU 308 HD13 -0.29 0.00 -0.07 -0.04 0.93 0.53 3ifrA1 LEU 308 HD23 -0.99 -0.01 -0.03 -0.04 0.89 -0.18 3ifrA1 ASN 309 H 0.22 0.49 -0.13 -0.55 8.53 8.56 3ifrA1 ASN 309 HA 0.32 0.01 0.42 -0.75 4.76 4.75 3ifrA1 ASN 309 HB2 0.18 0.09 0.19 -0.04 2.88 3.29 3ifrA1 ASN 309 HB3 0.16 -0.01 0.00 -0.04 2.79 2.90 3ifrA1 ASN 309 HD21 0.14 -0.09 -0.10 -0.04 7.03 6.94 3ifrA1 ASN 309 HD22 0.14 -0.05 -0.08 -0.04 7.74 7.71 3ifrA1 TRP 310 H 0.28 0.57 -0.08 -0.55 7.97 8.19 3ifrA1 TRP 310 HA -0.01 0.02 0.44 -0.75 4.62 4.31 3ifrA1 TRP 310 HB2 -0.10 0.03 0.11 -0.04 3.23 3.22 3ifrA1 TRP 310 HB3 -0.20 0.13 0.14 -0.04 3.23 3.26 3ifrA1 TRP 310 HD1 -0.04 -0.02 0.01 -0.04 7.22 7.14 3ifrA1 TRP 310 HE1 -0.01 0.00 -0.03 -0.04 10.20 10.13 3ifrA1 TRP 310 HE3 -0.46 0.15 0.03 -0.04 7.59 7.26 3ifrA1 TRP 310 HZ2 0.06 0.01 -0.05 -0.04 7.44 7.43 3ifrA1 TRP 310 HZ3 0.16 -0.00 -0.07 -0.04 7.13 7.17 3ifrA1 TRP 310 HH2 0.26 0.01 -0.07 -0.04 7.19 7.34 3ifrA1 LEU 311 H 0.21 0.47 -0.26 -0.55 8.37 8.25 3ifrA1 LEU 311 HA -0.68 0.01 0.13 -0.75 4.35 3.06 3ifrA1 LEU 311 HB2 0.13 0.05 0.06 -0.04 1.64 1.84 3ifrA1 LEU 311 HB3 0.22 0.05 0.08 -0.04 1.64 1.95 3ifrA1 LEU 311 HG 0.10 -0.06 -0.18 -0.04 1.64 1.47 3ifrA1 LEU 311 HD13 -0.31 -0.01 -0.05 -0.04 0.93 0.51 3ifrA1 LEU 311 HD23 0.24 -0.01 -0.18 -0.04 0.89 0.89 3ifrA1 ALA 312 H 0.16 0.77 -0.18 -0.55 8.40 8.60 3ifrA1 ALA 312 HA -0.32 -0.03 0.41 -0.75 4.34 3.64 3ifrA1 ALA 312 HB3 -0.21 -0.01 0.03 -0.04 1.41 1.18 3ifrA1 LYS 313 H -0.08 0.56 -0.30 -0.55 8.42 8.05 3ifrA1 LYS 313 HA -0.08 0.07 0.30 -0.75 4.32 3.85 3ifrA1 LYS 313 HB2 -0.11 0.12 0.14 -0.04 1.87 1.98 3ifrA1 LYS 313 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.64 3ifrA1 LYS 313 HG2 0.01 -0.08 0.01 -0.04 1.46 1.36 3ifrA1 LYS 313 HG3 0.03 0.46 0.11 -0.04 1.46 2.02 3ifrA1 LYS 313 HD2 0.04 0.00 -0.00 -0.04 1.69 1.69 3ifrA1 LYS 313 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 3ifrA1 LYS 313 HE2 0.07 -0.05 -0.05 -0.04 2.99 2.91 3ifrA1 LYS 313 HE3 0.11 -0.00 -0.24 -0.04 2.99 2.81 3ifrA1 LEU 314 H -0.32 0.40 -0.08 -0.55 8.37 7.82 3ifrA1 LEU 314 HA -0.20 0.02 0.49 -0.75 4.35 3.91 3ifrA1 LEU 314 HB2 -0.50 0.10 0.11 -0.04 1.64 1.31 3ifrA1 LEU 314 HB3 -0.34 -0.05 -0.04 -0.04 1.64 1.18 3ifrA1 LEU 314 HG -0.76 0.08 -0.00 -0.04 1.64 0.92 3ifrA1 LEU 314 HD13 -0.99 -0.02 -0.06 -0.04 0.93 -0.18 3ifrA1 LEU 314 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.62 3ifrA1 LEU 315 H -0.20 0.43 -0.31 -0.55 8.37 7.74 3ifrA1 LEU 315 HA -0.14 0.07 0.41 -0.75 4.35 3.93 3ifrA1 LEU 315 HB2 -0.16 0.23 0.09 -0.04 1.64 1.76 3ifrA1 LEU 315 HB3 -0.19 -0.08 -0.07 -0.04 1.64 1.26 3ifrA1 LEU 315 HG -0.08 -0.11 0.03 -0.04 1.64 1.44 3ifrA1 LEU 315 HD13 -0.17 0.02 -0.14 -0.04 0.93 0.60 3ifrA1 LEU 315 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 3ifrA1 ALA 316 H -0.17 0.61 -0.22 -0.55 8.40 8.08 3ifrA1 ALA 316 HA -0.13 0.09 0.70 -0.75 4.34 4.26 3ifrA1 ALA 316 HB3 -0.20 -0.02 0.06 -0.04 1.41 1.21 3ifrA1 PRO 317 HA -0.07 0.27 0.37 -0.51 4.44 4.50 3ifrA1 PRO 317 HB2 -0.05 -0.09 0.07 -0.04 2.28 2.16 3ifrA1 PRO 317 HB3 -0.06 0.03 0.09 -0.04 2.02 2.04 3ifrA1 PRO 317 HG2 -0.06 -0.04 0.02 -0.04 2.03 1.90 3ifrA1 PRO 317 HG3 -0.08 0.22 0.02 -0.04 2.03 2.14 3ifrA1 PRO 317 HD2 -0.08 0.03 -0.08 -0.04 3.68 3.51 3ifrA1 PRO 317 HD3 -0.11 0.18 -0.80 -0.04 3.65 2.88 3ifrA1 GLU 318 H -0.05 0.16 -0.19 -0.55 8.60 7.96 3ifrA1 GLU 318 HA -0.03 0.19 0.91 -0.75 4.29 4.60 3ifrA1 GLU 318 HB2 -0.03 0.01 0.23 -0.04 2.09 2.25 3ifrA1 GLU 318 HB3 -0.03 -0.00 0.12 -0.04 1.99 2.04 3ifrA1 GLU 318 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.27 3ifrA1 GLU 318 HG3 -0.04 -0.06 -0.04 -0.04 2.34 2.16 3ifrA1 ALA 319 H -0.05 0.47 -0.25 -0.55 8.40 8.02 3ifrA1 ALA 319 HA -0.05 0.18 0.84 -0.75 4.34 4.56 3ifrA1 ALA 319 HB3 -0.08 0.01 -0.06 -0.04 1.41 1.24 3ifrA1 GLY 320 H -0.03 0.15 0.07 -0.55 8.43 8.08 3ifrA1 GLY 320 HA2 -0.01 0.10 0.33 -0.51 4.01 3.91 3ifrA1 GLY 320 HA3 -0.02 0.05 0.49 -0.51 4.01 4.03 3ifrA1 GLU 321 H -0.01 0.16 0.19 -0.55 8.60 8.40 3ifrA1 GLU 321 HA -0.01 0.11 0.54 -0.75 4.29 4.18 3ifrA1 GLU 321 HB2 -0.01 0.03 -0.02 -0.04 2.09 2.05 3ifrA1 GLU 321 HB3 -0.01 0.03 0.13 -0.04 1.99 2.09 3ifrA1 GLU 321 HG2 -0.01 -0.06 0.18 -0.04 2.34 2.41 3ifrA1 GLU 321 HG3 -0.01 0.02 0.11 -0.04 2.34 2.43 3ifrA1 ALA 322 H -0.02 0.26 -0.11 -0.55 8.40 7.99 3ifrA1 ALA 322 HA -0.02 0.02 0.21 -0.75 4.34 3.80 3ifrA1 ALA 322 HB3 -0.03 0.06 0.10 -0.04 1.41 1.49 3ifrA1 ALA 323 H -0.02 0.32 -1.12 -0.55 8.40 7.04 3ifrA1 ALA 323 HA -0.14 0.01 0.17 -0.75 4.34 3.62 3ifrA1 ALA 323 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 3ifrA1 HIS 324 H 0.26 0.24 -0.05 -0.55 8.41 8.31 3ifrA1 HIS 324 HA -0.43 0.04 0.43 -0.75 4.63 3.92 3ifrA1 HIS 324 HB2 0.01 0.03 0.06 -0.04 3.26 3.33 3ifrA1 HIS 324 HB3 0.10 0.01 -0.07 -0.04 3.20 3.20 3ifrA1 HIS 324 HD2 0.25 0.01 -0.05 -0.04 6.97 7.13 3ifrA1 HIS 324 HE1 0.11 0.02 -0.07 -0.04 7.75 7.76 3ifrA1 ALA 325 H 0.03 0.16 -0.21 -0.55 8.40 7.83 3ifrA1 ALA 325 HA 0.03 0.02 0.45 -0.75 4.34 4.08 3ifrA1 ALA 325 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 3ifrA1 GLN 326 H -0.11 0.85 -0.14 -0.55 8.47 8.52 3ifrA1 GLN 326 HA -0.09 -0.00 0.31 -0.75 4.36 3.82 3ifrA1 GLN 326 HB2 -0.16 0.11 0.10 -0.04 2.15 2.15 3ifrA1 GLN 326 HB3 -0.13 -0.05 -0.02 -0.04 2.02 1.79 3ifrA1 GLN 326 HG2 -0.06 -0.04 -0.00 -0.04 2.40 2.25 3ifrA1 GLN 326 HG3 -0.07 0.07 -0.01 -0.04 2.39 2.34 3ifrA1 GLN 326 HE21 -0.05 0.02 -0.00 -0.04 6.97 6.90 3ifrA1 GLN 326 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.55 3ifrA1 LEU 327 H -0.43 0.74 0.06 -0.55 8.37 8.19 3ifrA1 LEU 327 HA -0.38 -0.02 0.50 -0.75 4.35 3.69 3ifrA1 LEU 327 HB2 -1.85 0.05 0.07 -0.04 1.64 -0.12 3ifrA1 LEU 327 HB3 -1.89 -0.07 -0.01 -0.04 1.64 -0.36 3ifrA1 LEU 327 HG -0.55 0.06 0.02 -0.04 1.64 1.13 3ifrA1 LEU 327 HD13 -0.98 -0.00 -0.12 -0.04 0.93 -0.21 3ifrA1 LEU 327 HD23 -0.32 0.00 -0.11 -0.04 0.89 0.42 3ifrA1 ASP 328 H -0.20 0.73 -0.22 -0.55 8.40 8.16 3ifrA1 ASP 328 HA 0.29 -0.01 0.39 -0.75 4.63 4.55 3ifrA1 ASP 328 HB2 0.05 0.21 0.24 -0.04 2.71 3.17 3ifrA1 ASP 328 HB3 0.11 -0.09 0.01 -0.04 2.70 2.69 3ifrA1 ALA 329 H -0.04 0.58 -0.11 -0.55 8.40 8.28 3ifrA1 ALA 329 HA 0.01 0.00 0.37 -0.75 4.34 3.97 3ifrA1 ALA 329 HB3 -0.03 0.05 0.10 -0.04 1.41 1.50 3ifrA1 LEU 330 H -0.07 0.36 -0.21 -0.55 8.37 7.90 3ifrA1 LEU 330 HA -0.02 0.03 0.43 -0.75 4.35 4.04 3ifrA1 LEU 330 HB2 -0.08 0.11 0.16 -0.04 1.64 1.79 3ifrA1 LEU 330 HB3 -0.01 -0.17 -0.04 -0.04 1.64 1.38 3ifrA1 LEU 330 HG -0.03 -0.16 0.01 -0.04 1.64 1.41 3ifrA1 LEU 330 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.87 3ifrA1 LEU 330 HD23 -0.10 0.06 -0.05 -0.04 0.89 0.76 3ifrA1 ALA 331 H 0.08 0.58 -0.14 -0.55 8.40 8.38 3ifrA1 ALA 331 HA 0.05 -0.04 0.26 -0.75 4.34 3.85 3ifrA1 ALA 331 HB3 0.25 -0.01 0.06 -0.04 1.41 1.67 3ifrA1 ALA 332 H 0.06 0.52 -0.20 -0.55 8.40 8.23 3ifrA1 ALA 332 HA 0.05 0.00 0.47 -0.75 4.34 4.10 3ifrA1 ALA 332 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 3ifrA1 GLU 333 H 0.00 0.45 -0.31 -0.55 8.60 8.19 3ifrA1 GLU 333 HA -0.00 0.05 0.45 -0.75 4.29 4.03 3ifrA1 GLU 333 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.07 3ifrA1 GLU 333 HB3 -0.01 0.13 0.15 -0.04 1.99 2.22 3ifrA1 GLU 333 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.28 3ifrA1 GLU 333 HG3 -0.01 0.01 0.24 -0.04 2.34 2.54 3ifrA1 VAL 334 H -0.02 0.56 -0.69 -0.55 8.24 7.55 3ifrA1 VAL 334 HA -0.11 0.12 0.85 -0.75 4.13 4.23 3ifrA1 VAL 334 HB -0.09 0.22 0.04 -0.04 2.12 2.25 3ifrA1 VAL 334 HG13 -0.43 -0.00 -0.12 -0.04 0.97 0.38 3ifrA1 VAL 334 HG23 -0.22 -0.02 -0.29 -0.04 0.95 0.38 3ifrA1 PRO 335 HA -0.01 0.07 0.36 -0.51 4.44 4.35 3ifrA1 PRO 335 HB2 0.01 0.02 -0.07 -0.04 2.28 2.19 3ifrA1 PRO 335 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 3ifrA1 PRO 335 HG2 0.05 -0.01 0.04 -0.04 2.03 2.07 3ifrA1 PRO 335 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 3ifrA1 PRO 335 HD2 -0.03 0.01 0.12 -0.04 3.68 3.74 3ifrA1 PRO 335 HD3 -0.03 0.23 0.24 -0.04 3.65 4.05 3ifrA1 ALA 336 H -0.02 0.12 0.18 -0.55 8.40 8.13 3ifrA1 ALA 336 HA 0.04 0.07 0.53 -0.75 4.34 4.23 3ifrA1 ALA 336 HB3 -0.33 0.02 0.10 -0.04 1.41 1.16 3ifrA1 GLY 337 H 0.09 0.18 0.13 -0.55 8.43 8.29 3ifrA1 GLY 337 HA2 0.08 0.07 0.33 -0.51 4.01 3.97 3ifrA1 GLY 337 HA3 -0.01 0.11 0.65 -0.51 4.01 4.25 3ifrA1 ALA 338 H 0.06 0.56 -0.31 -0.55 8.40 8.17 3ifrA1 ALA 338 HA 0.11 0.13 0.24 -0.75 4.34 4.07 3ifrA1 ALA 338 HB3 0.19 0.01 -0.02 -0.04 1.41 1.55 3ifrA1 ASP 339 H 0.12 0.13 -0.43 -0.55 8.40 7.68 3ifrA1 ASP 339 HA 0.12 0.00 0.25 -0.75 4.63 4.25 3ifrA1 ASP 339 HB2 0.38 0.16 -0.37 -0.04 2.71 2.83 3ifrA1 ASP 339 HB3 0.11 -0.02 0.19 -0.04 2.70 2.93 3ifrA1 GLY 340 H 0.11 0.22 -0.16 -0.55 8.43 8.06 3ifrA1 GLY 340 HA2 0.07 -0.03 0.25 -0.51 4.01 3.79 3ifrA1 GLY 340 HA3 0.10 0.07 0.40 -0.51 4.01 4.07 3ifrA1 LEU 341 H 0.11 0.19 -0.45 -0.55 8.37 7.68 3ifrA1 LEU 341 HA -0.04 0.17 0.56 -0.75 4.35 4.30 3ifrA1 LEU 341 HB2 0.10 0.04 0.04 -0.04 1.64 1.79 3ifrA1 LEU 341 HB3 0.10 -0.09 -0.13 -0.04 1.64 1.48 3ifrA1 LEU 341 HG -0.48 0.10 -0.06 -0.04 1.64 1.17 3ifrA1 LEU 341 HD13 0.08 -0.03 -0.22 -0.04 0.93 0.72 3ifrA1 LEU 341 HD23 -0.19 -0.01 -0.21 -0.04 0.89 0.44 3ifrA1 VAL 342 H 0.04 0.54 0.26 -0.55 8.24 8.53 3ifrA1 VAL 342 HA 0.07 0.14 0.67 -0.75 4.13 4.25 3ifrA1 VAL 342 HB 0.02 -0.08 0.00 -0.04 2.12 2.02 3ifrA1 VAL 342 HG13 0.06 0.01 -0.22 -0.04 0.97 0.78 3ifrA1 VAL 342 HG23 0.05 0.06 -0.28 -0.04 0.95 0.73 3ifrA1 CYS 343 H 0.02 0.21 0.08 -0.55 8.50 8.26 3ifrA1 CYS 343 HA -0.29 0.37 1.11 -0.75 4.58 5.02 3ifrA1 CYS 343 HB2 -0.54 -0.06 -0.10 -0.04 2.97 2.24 3ifrA1 CYS 343 HB3 -0.12 0.04 -0.07 -0.04 2.97 2.78 3ifrA1 LEU 344 H -0.28 0.42 0.29 -0.55 8.37 8.25 3ifrA1 LEU 344 HA -0.36 0.24 0.87 -0.75 4.35 4.35 3ifrA1 LEU 344 HB2 -0.20 -0.05 0.21 -0.04 1.64 1.56 3ifrA1 LEU 344 HB3 -0.41 0.02 -0.02 -0.04 1.64 1.19 3ifrA1 LEU 344 HG -0.12 -0.04 -0.13 -0.04 1.64 1.31 3ifrA1 LEU 344 HD13 0.18 -0.00 -0.13 -0.04 0.93 0.94 3ifrA1 LEU 344 HD23 -0.36 0.04 0.02 -0.04 0.89 0.55 3ifrA1 PRO 345 HA -0.68 0.09 0.39 -0.51 4.44 3.72 3ifrA1 PRO 345 HB2 -0.06 0.08 0.22 -0.04 2.28 2.48 3ifrA1 PRO 345 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.94 3ifrA1 PRO 345 HG2 -0.14 0.07 -0.05 -0.04 2.03 1.87 3ifrA1 PRO 345 HG3 -0.05 0.04 -0.20 -0.04 2.03 1.78 3ifrA1 PRO 345 HD2 -1.58 0.12 -0.02 -0.04 3.68 2.16 3ifrA1 PRO 345 HD3 -0.20 0.24 0.19 -0.04 3.65 3.84 3ifrA1 TYR 346 H -0.78 0.23 -0.60 -0.55 8.29 6.59 3ifrA1 TYR 346 HA -0.28 0.28 0.77 -0.75 4.56 4.58 3ifrA1 TYR 346 HB2 -0.37 -0.02 -0.37 -0.04 3.06 2.26 3ifrA1 TYR 346 HB3 -0.32 0.05 -0.42 -0.04 2.98 2.25 3ifrA1 TYR 346 HD2 -0.18 0.08 -0.23 -0.04 7.15 6.78 3ifrA1 TYR 346 HE2 -0.24 0.03 -0.08 -0.04 6.85 6.51 3ifrA1 PHE 347 H -0.17 0.31 -0.07 -0.55 8.34 7.85 3ifrA1 PHE 347 HA -0.25 -0.03 0.42 -0.75 4.62 4.01 3ifrA1 PHE 347 HB2 -0.25 0.00 0.03 -0.04 3.15 2.89 3ifrA1 PHE 347 HB3 -0.46 0.02 0.07 -0.04 3.06 2.65 3ifrA1 PHE 347 HD2 -0.38 0.06 0.00 -0.04 7.28 6.93 3ifrA1 PHE 347 HE2 -0.02 0.04 -0.05 -0.04 7.38 7.30 3ifrA1 PHE 347 HZ 0.19 0.02 -0.08 -0.04 7.32 7.41 3ifrA1 LEU 348 H -0.09 0.19 -0.10 -0.55 8.37 7.82 3ifrA1 LEU 348 HA -0.13 0.17 0.88 -0.75 4.35 4.51 3ifrA1 LEU 348 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.52 3ifrA1 LEU 348 HB3 -0.04 0.03 0.12 -0.04 1.64 1.71 3ifrA1 LEU 348 HG 0.01 0.01 0.00 -0.04 1.64 1.62 3ifrA1 LEU 348 HD13 -0.03 0.01 -0.32 -0.04 0.93 0.55 3ifrA1 LEU 348 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 3ifrA1 GLY 349 H -0.40 0.25 -0.35 -0.55 8.43 7.38 3ifrA1 GLY 349 HA2 -0.68 0.16 0.45 -0.51 4.01 3.44 3ifrA1 GLY 349 HA3 -1.30 0.24 0.87 -0.51 4.01 3.31 3ifrA1 GLU 350 H -0.26 0.50 0.16 -0.55 8.60 8.45 3ifrA1 GLU 350 HA -0.14 0.10 0.72 -0.75 4.29 4.22 3ifrA1 GLU 350 HB2 -1.11 -0.07 -0.10 -0.04 2.09 0.77 3ifrA1 GLU 350 HB3 -0.50 0.04 -0.05 -0.04 1.99 1.45 3ifrA1 GLU 350 HG2 -0.22 0.12 -0.40 -0.04 2.34 1.79 3ifrA1 GLU 350 HG3 -0.32 -0.01 -0.04 -0.04 2.34 1.93 3ifrA1 LYS 351 H -0.10 0.10 -0.08 -0.55 8.42 7.78 3ifrA1 LYS 351 HA 0.02 0.23 0.88 -0.75 4.32 4.69 3ifrA1 LYS 351 HB2 0.05 0.12 0.16 -0.04 1.87 2.16 3ifrA1 LYS 351 HB3 0.13 -0.06 0.13 -0.04 1.79 1.95 3ifrA1 LYS 351 HG2 0.08 0.01 -0.01 -0.04 1.46 1.50 3ifrA1 LYS 351 HG3 0.02 0.07 -0.68 -0.04 1.46 0.83 3ifrA1 LYS 351 HD2 0.04 -0.04 -0.19 -0.04 1.69 1.46 3ifrA1 LYS 351 HD3 0.05 0.03 -0.57 -0.04 1.68 1.15 3ifrA1 LYS 351 HE2 0.04 -0.09 -0.10 -0.04 2.99 2.79 3ifrA1 LYS 351 HE3 0.14 0.00 -0.05 -0.04 2.99 3.04 3ifrA1 ASP 356 HA 0.03 -0.04 0.23 -0.75 4.63 4.10 3ifrA1 ASP 356 HB2 0.02 -0.03 0.07 -0.04 2.71 2.74 3ifrA1 ASP 356 HB3 0.10 -0.01 0.12 -0.04 2.70 2.87 3ifrA1 PRO 357 HA 0.22 0.11 0.05 -0.51 4.44 4.31 3ifrA1 PRO 357 HB2 0.48 0.02 -0.05 -0.04 2.28 2.70 3ifrA1 PRO 357 HB3 0.42 0.02 0.02 -0.04 2.02 2.43 3ifrA1 PRO 357 HG2 0.09 -0.20 -0.36 -0.04 2.03 1.51 3ifrA1 PRO 357 HG3 0.50 0.05 -0.06 -0.04 2.03 2.47 3ifrA1 PRO 357 HD2 -0.09 -0.01 -0.04 -0.04 3.68 3.51 3ifrA1 PRO 357 HD3 0.13 0.12 0.11 -0.04 3.65 3.97 3ifrA1 PHE 358 H 0.34 0.14 0.09 -0.55 8.34 8.35 3ifrA1 PHE 358 HA -0.11 0.20 1.09 -0.75 4.62 5.05 3ifrA1 PHE 358 HB2 -0.04 -0.06 0.19 -0.04 3.15 3.21 3ifrA1 PHE 358 HB3 -0.10 0.01 0.14 -0.04 3.06 3.08 3ifrA1 PHE 358 HD2 -0.04 -0.07 -0.29 -0.04 7.28 6.84 3ifrA1 PHE 358 HE2 -0.02 -0.04 0.03 -0.04 7.38 7.31 3ifrA1 PHE 358 HZ -0.02 -0.08 0.10 -0.04 7.32 7.29 3ifrA1 ALA 359 H -0.23 0.19 -0.29 -0.55 8.40 7.53 3ifrA1 ALA 359 HA -1.39 0.11 0.62 -0.75 4.34 2.92 3ifrA1 ALA 359 HB3 -0.21 -0.01 -0.02 -0.04 1.41 1.13 3ifrA1 SER 360 H -1.06 0.17 0.10 -0.55 8.46 7.12 3ifrA1 SER 360 HA -0.31 0.51 0.97 -0.75 4.49 4.90 3ifrA1 SER 360 HB2 -0.10 -0.03 0.03 -0.04 3.95 3.81 3ifrA1 SER 360 HB3 -0.17 0.06 -0.16 -0.04 3.93 3.61 3ifrA1 GLY 361 H -0.35 0.13 -0.12 -0.55 8.43 7.54 3ifrA1 GLY 361 HA2 -0.86 0.06 0.36 -0.51 4.01 3.06 3ifrA1 GLY 361 HA3 -0.75 -0.04 0.23 -0.51 4.01 2.95 3ifrA1 THR 362 H -0.38 0.58 0.39 -0.55 8.28 8.33 3ifrA1 THR 362 HA 0.06 0.16 0.84 -0.75 4.39 4.69 3ifrA1 THR 362 HB -0.06 -0.16 0.15 -0.04 4.32 4.21 3ifrA1 THR 362 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 3ifrA1 PHE 363 H 0.25 0.24 0.15 -0.55 8.34 8.43 3ifrA1 PHE 363 HA 0.04 0.25 0.93 -0.75 4.62 5.09 3ifrA1 PHE 363 HB2 0.08 -0.03 0.08 -0.04 3.15 3.24 3ifrA1 PHE 363 HB3 0.03 -0.01 -0.06 -0.04 3.06 2.98 3ifrA1 PHE 363 HD2 0.15 -0.01 -0.15 -0.04 7.28 7.23 3ifrA1 PHE 363 HE2 0.36 0.02 -0.11 -0.04 7.38 7.62 3ifrA1 PHE 363 HZ 0.27 -0.01 -0.10 -0.04 7.32 7.44 3ifrA1 THR 364 H 0.09 0.49 0.27 -0.55 8.28 8.59 3ifrA1 THR 364 HA 0.04 0.10 0.89 -0.75 4.39 4.68 3ifrA1 THR 364 HB 0.00 0.02 -0.25 -0.04 4.32 4.05 3ifrA1 THR 364 HG23 -0.00 0.10 -0.10 -0.04 1.22 1.18 3ifrA1 GLY 365 H 0.01 0.14 0.19 -0.55 8.43 8.22 3ifrA1 GLY 365 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 3ifrA1 GLY 365 HA3 0.00 0.37 0.65 -0.51 4.01 4.52 3ifrA1 LEU 366 H -0.01 -0.03 -0.17 -0.55 8.37 7.62 3ifrA1 LEU 366 HA -0.27 0.10 0.44 -0.75 4.35 3.87 3ifrA1 LEU 366 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.57 3ifrA1 LEU 366 HB3 0.00 0.03 -0.10 -0.04 1.64 1.53 3ifrA1 LEU 366 HG -0.01 -0.03 -0.27 -0.04 1.64 1.30 3ifrA1 LEU 366 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 3ifrA1 LEU 366 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.63 3ifrA1 SER 367 H 0.53 0.26 0.26 -0.55 8.46 8.96 3ifrA1 SER 367 HA 0.07 0.18 0.72 -0.75 4.49 4.71 3ifrA1 SER 367 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 3ifrA1 SER 367 HB3 0.17 0.20 -0.16 -0.04 3.93 4.09 3ifrA1 LEU 368 H 0.01 0.19 0.14 -0.55 8.37 8.16 3ifrA1 LEU 368 HA 0.00 0.12 0.29 -0.75 4.35 4.01 3ifrA1 LEU 368 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 3ifrA1 LEU 368 HB3 -0.01 0.05 0.13 -0.04 1.64 1.76 3ifrA1 LEU 368 HG 0.01 -0.05 0.08 -0.04 1.64 1.63 3ifrA1 LEU 368 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 3ifrA1 LEU 368 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 3ifrA1 SER 369 H -0.10 -0.06 -0.56 -0.55 8.46 7.19 3ifrA1 SER 369 HA -0.11 0.13 0.67 -0.75 4.49 4.42 3ifrA1 SER 369 HB2 -0.37 0.01 -0.01 -0.04 3.95 3.54 3ifrA1 SER 369 HB3 -0.24 0.01 0.01 -0.04 3.93 3.68 3ifrA1 HIS 370 H -0.17 0.33 -0.02 -0.55 8.41 8.00 3ifrA1 HIS 370 HA -0.63 0.02 0.50 -0.75 4.63 3.77 3ifrA1 HIS 370 HB2 -0.09 0.03 0.10 -0.04 3.26 3.25 3ifrA1 HIS 370 HB3 -0.12 -0.05 0.07 -0.04 3.20 3.05 3ifrA1 HIS 370 HD2 -0.35 0.02 0.04 -0.04 6.97 6.63 3ifrA1 HIS 370 HE1 -0.03 0.12 0.05 -0.04 7.75 7.85 3ifrA1 THR 371 H 0.21 0.02 0.23 -0.55 8.28 8.19 3ifrA1 THR 371 HA 0.05 0.27 0.73 -0.75 4.39 4.69 3ifrA1 THR 371 HB 0.08 -0.07 0.16 -0.04 4.32 4.45 3ifrA1 THR 371 HG23 0.07 0.08 -0.03 -0.04 1.22 1.31 3ifrA1 ARG 372 H 0.03 0.24 0.15 -0.55 8.46 8.32 3ifrA1 ARG 372 HA 0.02 0.10 0.37 -0.75 4.34 4.08 3ifrA1 ARG 372 HB2 -0.06 0.04 0.10 -0.04 1.90 1.95 3ifrA1 ARG 372 HB3 -0.04 0.09 0.14 -0.04 1.80 1.95 3ifrA1 ARG 372 HG2 -0.02 -0.09 0.12 -0.04 1.67 1.63 3ifrA1 ARG 372 HG3 -0.06 -0.00 -0.10 -0.04 1.67 1.47 3ifrA1 ARG 372 HD2 -0.09 -0.02 -0.00 -0.04 3.22 3.07 3ifrA1 ARG 372 HD3 -0.11 0.17 0.03 -0.04 3.22 3.27 3ifrA1 GLY 373 H 0.07 0.09 -0.28 -0.55 8.43 7.76 3ifrA1 GLY 373 HA2 0.09 0.09 0.29 -0.51 4.01 3.97 3ifrA1 GLY 373 HA3 0.04 0.15 0.04 -0.51 4.01 3.73 3ifrA1 HIS 374 H 0.29 0.08 -0.18 -0.55 8.41 8.06 3ifrA1 HIS 374 HA 0.12 0.09 0.47 -0.75 4.63 4.56 3ifrA1 HIS 374 HB2 0.16 0.03 0.17 -0.04 3.26 3.59 3ifrA1 HIS 374 HB3 0.19 0.10 -0.00 -0.04 3.20 3.44 3ifrA1 HIS 374 HD2 0.25 0.36 -0.11 -0.04 6.97 7.43 3ifrA1 HIS 374 HE1 0.01 0.06 -0.01 -0.04 7.75 7.77 3ifrA1 LEU 375 H 0.17 0.39 -0.21 -0.55 8.37 8.18 3ifrA1 LEU 375 HA 0.11 0.05 0.34 -0.75 4.35 4.10 3ifrA1 LEU 375 HB2 0.03 0.07 0.09 -0.04 1.64 1.79 3ifrA1 LEU 375 HB3 -0.07 0.00 -0.12 -0.04 1.64 1.41 3ifrA1 LEU 375 HG -0.05 0.03 -0.11 -0.04 1.64 1.47 3ifrA1 LEU 375 HD13 -0.34 0.00 -0.09 -0.04 0.93 0.46 3ifrA1 LEU 375 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 3ifrA1 TRP 376 H 0.28 0.65 -0.06 -0.55 7.97 8.28 3ifrA1 TRP 376 HA -0.04 0.01 0.41 -0.75 4.62 4.24 3ifrA1 TRP 376 HB2 -0.08 0.05 0.08 -0.04 3.23 3.23 3ifrA1 TRP 376 HB3 -0.06 0.11 0.11 -0.04 3.23 3.35 3ifrA1 TRP 376 HD1 -0.10 0.09 -0.22 -0.04 7.22 6.95 3ifrA1 TRP 376 HE1 -0.17 -0.02 -0.17 -0.04 10.20 9.79 3ifrA1 TRP 376 HE3 -0.16 0.02 -0.11 -0.04 7.59 7.31 3ifrA1 TRP 376 HZ2 -0.41 -0.03 -0.04 -0.04 7.44 6.92 3ifrA1 TRP 376 HZ3 -0.25 0.03 -0.04 -0.04 7.13 6.82 3ifrA1 TRP 376 HH2 -0.81 -0.00 -0.06 -0.04 7.19 6.27 3ifrA1 ARG 377 H 0.18 0.58 -0.24 -0.55 8.46 8.42 3ifrA1 ARG 377 HA -0.05 0.00 0.32 -0.75 4.34 3.86 3ifrA1 ARG 377 HB2 0.07 0.07 0.11 -0.04 1.90 2.11 3ifrA1 ARG 377 HB3 0.08 0.05 0.18 -0.04 1.80 2.07 3ifrA1 ARG 377 HG2 0.09 -0.08 -0.22 -0.04 1.67 1.42 3ifrA1 ARG 377 HG3 0.08 -0.08 -0.03 -0.04 1.67 1.60 3ifrA1 ARG 377 HD2 0.05 0.17 -0.06 -0.04 3.22 3.34 3ifrA1 ARG 377 HD3 0.02 0.02 -0.17 -0.04 3.22 3.05 3ifrA1 ALA 378 H 0.13 0.71 -0.13 -0.55 8.40 8.56 3ifrA1 ALA 378 HA 0.11 -0.00 0.25 -0.75 4.34 3.94 3ifrA1 ALA 378 HB3 0.22 0.03 -0.02 -0.04 1.41 1.60 3ifrA1 LEU 379 H 0.07 0.48 -0.38 -0.55 8.37 8.00 3ifrA1 LEU 379 HA 0.03 0.01 0.39 -0.75 4.35 4.02 3ifrA1 LEU 379 HB2 0.25 0.01 0.03 -0.04 1.64 1.88 3ifrA1 LEU 379 HB3 -0.30 0.12 0.08 -0.04 1.64 1.50 3ifrA1 LEU 379 HG -0.23 0.00 -0.34 -0.04 1.64 1.03 3ifrA1 LEU 379 HD13 0.18 -0.01 -0.01 -0.04 0.93 1.05 3ifrA1 LEU 379 HD23 -0.03 -0.04 -0.24 -0.04 0.89 0.54 3ifrA1 LEU 380 H -0.37 0.61 -0.08 -0.55 8.37 7.99 3ifrA1 LEU 380 HA -0.49 -0.04 0.40 -0.75 4.35 3.47 3ifrA1 LEU 380 HB2 -0.21 0.15 0.19 -0.04 1.64 1.73 3ifrA1 LEU 380 HB3 -0.13 -0.02 -0.01 -0.04 1.64 1.44 3ifrA1 LEU 380 HG -1.12 0.21 -0.05 -0.04 1.64 0.64 3ifrA1 LEU 380 HD13 -0.23 -0.03 -0.12 -0.04 0.93 0.51 3ifrA1 LEU 380 HD23 -1.92 -0.04 -0.02 -0.04 0.89 -1.13 3ifrA1 GLU 381 H 0.02 0.69 -0.17 -0.55 8.60 8.60 3ifrA1 GLU 381 HA 0.05 0.03 0.35 -0.75 4.29 3.97 3ifrA1 GLU 381 HB2 0.10 0.09 0.11 -0.04 2.09 2.35 3ifrA1 GLU 381 HB3 0.13 -0.05 0.01 -0.04 1.99 2.04 3ifrA1 GLU 381 HG2 0.16 -0.00 0.02 -0.04 2.34 2.47 3ifrA1 GLU 381 HG3 0.11 0.17 0.01 -0.04 2.34 2.60 3ifrA1 ALA 382 H 0.03 0.65 -0.06 -0.55 8.40 8.48 3ifrA1 ALA 382 HA -0.09 0.00 0.50 -0.75 4.34 4.00 3ifrA1 ALA 382 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 3ifrA1 VAL 383 H 0.14 0.60 -0.17 -0.55 8.24 8.27 3ifrA1 VAL 383 HA 0.10 0.03 0.40 -0.75 4.13 3.91 3ifrA1 VAL 383 HB 0.68 0.12 0.15 -0.04 2.12 3.04 3ifrA1 VAL 383 HG13 0.54 -0.03 -0.13 -0.04 0.97 1.31 3ifrA1 VAL 383 HG23 0.25 0.02 0.08 -0.04 0.95 1.27 3ifrA1 ALA 384 H 0.27 0.50 -0.13 -0.55 8.40 8.49 3ifrA1 ALA 384 HA 0.20 -0.02 0.37 -0.75 4.34 4.14 3ifrA1 ALA 384 HB3 -0.02 0.05 0.09 -0.04 1.41 1.50 3ifrA1 LEU 385 H -0.09 0.68 -0.13 -0.55 8.37 8.29 3ifrA1 LEU 385 HA -0.09 -0.01 0.38 -0.75 4.35 3.88 3ifrA1 LEU 385 HB2 -0.42 0.16 0.25 -0.04 1.64 1.59 3ifrA1 LEU 385 HB3 -1.47 -0.03 -0.05 -0.04 1.64 0.06 3ifrA1 LEU 385 HG -0.32 -0.05 -0.02 -0.04 1.64 1.21 3ifrA1 LEU 385 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 3ifrA1 LEU 385 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.61 3ifrA1 ALA 386 H -0.12 0.60 -0.17 -0.55 8.40 8.17 3ifrA1 ALA 386 HA 0.22 -0.00 0.53 -0.75 4.34 4.33 3ifrA1 ALA 386 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 3ifrA1 PHE 387 H 0.10 0.51 -0.18 -0.55 8.34 8.21 3ifrA1 PHE 387 HA 0.03 -0.01 0.48 -0.75 4.62 4.36 3ifrA1 PHE 387 HB2 -0.06 0.17 0.18 -0.04 3.15 3.40 3ifrA1 PHE 387 HB3 -0.07 -0.03 -0.09 -0.04 3.06 2.83 3ifrA1 PHE 387 HD2 -0.16 0.02 -0.10 -0.04 7.28 7.00 3ifrA1 PHE 387 HE2 -0.59 0.01 -0.18 -0.04 7.38 6.58 3ifrA1 PHE 387 HZ -0.57 -0.02 -0.07 -0.04 7.32 6.62 3ifrA1 ARG 388 H 0.11 0.58 -0.12 -0.55 8.46 8.49 3ifrA1 ARG 388 HA 0.02 0.01 0.35 -0.75 4.34 3.96 3ifrA1 ARG 388 HB2 -0.08 -0.00 -0.04 -0.04 1.90 1.74 3ifrA1 ARG 388 HB3 0.03 0.16 0.14 -0.04 1.80 2.09 3ifrA1 ARG 388 HG2 -0.58 -0.04 -0.22 -0.04 1.67 0.79 3ifrA1 ARG 388 HG3 -0.21 -0.05 -0.03 -0.04 1.67 1.33 3ifrA1 ARG 388 HD2 -0.23 0.21 -0.06 -0.04 3.22 3.10 3ifrA1 ARG 388 HD3 -0.26 -0.06 -0.05 -0.04 3.22 2.80 3ifrA1 HIS 389 H 0.30 0.47 -0.28 -0.55 8.41 8.36 3ifrA1 HIS 389 HA 0.24 -0.01 0.36 -0.75 4.63 4.47 3ifrA1 HIS 389 HB2 0.35 0.04 0.12 -0.04 3.26 3.74 3ifrA1 HIS 389 HB3 0.15 0.14 0.18 -0.04 3.20 3.62 3ifrA1 HIS 389 HD2 0.14 -0.05 0.02 -0.04 6.97 7.03 3ifrA1 HIS 389 HE1 -0.11 0.00 -0.04 -0.04 7.75 7.56 3ifrA1 HIS 390 H 0.12 0.49 -0.06 -0.55 8.41 8.42 3ifrA1 HIS 390 HA -0.15 0.00 0.47 -0.75 4.63 4.20 3ifrA1 HIS 390 HB2 0.05 0.20 0.10 -0.04 3.26 3.57 3ifrA1 HIS 390 HB3 0.01 -0.05 -0.14 -0.04 3.20 2.97 3ifrA1 HIS 390 HD2 -0.13 -0.02 -0.02 -0.04 6.97 6.75 3ifrA1 HIS 390 HE1 -0.14 -0.02 -0.06 -0.04 7.75 7.49 3ifrA1 VAL 391 H 0.17 0.51 -0.33 -0.55 8.24 8.04 3ifrA1 VAL 391 HA 0.14 -0.03 0.36 -0.75 4.13 3.84 3ifrA1 VAL 391 HB 0.07 0.22 0.14 -0.04 2.12 2.51 3ifrA1 VAL 391 HG13 0.19 -0.02 -0.12 -0.04 0.97 0.98 3ifrA1 VAL 391 HG23 0.19 0.07 -0.07 -0.04 0.95 1.10 3ifrA1 ALA 392 H 0.08 0.63 -0.07 -0.55 8.40 8.50 3ifrA1 ALA 392 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 3ifrA1 ALA 392 HB3 0.12 0.02 0.08 -0.04 1.41 1.58 3ifrA1 VAL 393 H 0.01 0.62 -0.18 -0.55 8.24 8.14 3ifrA1 VAL 393 HA 0.01 -0.02 0.49 -0.75 4.13 3.85 3ifrA1 VAL 393 HB -0.13 0.11 0.13 -0.04 2.12 2.18 3ifrA1 VAL 393 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.70 3ifrA1 VAL 393 HG23 -0.16 0.02 -0.03 -0.04 0.95 0.74 3ifrA1 LEU 394 H 0.05 0.77 -0.08 -0.55 8.37 8.58 3ifrA1 LEU 394 HA 0.14 -0.01 0.30 -0.75 4.35 4.02 3ifrA1 LEU 394 HB2 0.09 0.18 0.18 -0.04 1.64 2.05 3ifrA1 LEU 394 HB3 0.11 -0.08 -0.11 -0.04 1.64 1.51 3ifrA1 LEU 394 HG 0.04 -0.02 -0.13 -0.04 1.64 1.49 3ifrA1 LEU 394 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 3ifrA1 LEU 394 HD23 0.09 0.06 -0.26 -0.04 0.89 0.75 3ifrA1 ASP 395 H 0.06 0.77 -0.10 -0.55 8.40 8.59 3ifrA1 ASP 395 HA 0.03 -0.15 0.44 -0.75 4.63 4.20 3ifrA1 ASP 395 HB2 0.05 0.20 0.16 -0.04 2.71 3.08 3ifrA1 ASP 395 HB3 0.03 0.06 0.07 -0.04 2.70 2.81 3ifrA1 ASP 396 H 0.02 0.69 -0.10 -0.55 8.40 8.46 3ifrA1 ASP 396 HA -0.00 -0.04 0.39 -0.75 4.63 4.22 3ifrA1 ASP 396 HB2 0.00 0.21 0.23 -0.04 2.71 3.11 3ifrA1 ASP 396 HB3 -0.01 -0.09 -0.07 -0.04 2.70 2.50 3ifrA1 ILE 397 H -0.03 0.51 -0.22 -0.55 8.25 7.96 3ifrA1 ILE 397 HA -0.09 0.03 0.41 -0.75 4.18 3.78 3ifrA1 ILE 397 HB -0.20 -0.02 -0.00 -0.04 1.89 1.63 3ifrA1 ILE 397 HG12 -0.03 -0.09 -0.02 -0.04 1.49 1.31 3ifrA1 ILE 397 HG13 -0.01 0.28 0.04 -0.04 1.21 1.48 3ifrA1 ILE 397 HG23 -0.13 0.02 0.02 -0.04 0.93 0.80 3ifrA1 ILE 397 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.78 3ifrA1 GLY 398 H -0.10 0.36 -0.34 -0.55 8.43 7.80 3ifrA1 GLY 398 HA2 -0.09 0.02 0.28 -0.51 4.01 3.71 3ifrA1 GLY 398 HA3 -0.17 0.15 0.83 -0.51 4.01 4.31 3ifrA1 HIS 399 H -0.17 0.49 0.02 -0.55 8.41 8.19 3ifrA1 HIS 399 HA -0.01 0.07 0.72 -0.75 4.63 4.65 3ifrA1 HIS 399 HB2 -0.01 0.00 -0.05 -0.04 3.26 3.17 3ifrA1 HIS 399 HB3 -0.01 -0.02 -0.02 -0.04 3.20 3.10 3ifrA1 HIS 399 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.85 3ifrA1 HIS 399 HE1 -0.09 0.02 -0.12 -0.04 7.75 7.52 3ifrA1 ALA 400 H 0.02 0.08 -0.27 -0.55 8.40 7.68 3ifrA1 ALA 400 HA 0.02 0.03 0.25 -0.75 4.34 3.88 3ifrA1 ALA 400 HB3 0.01 0.02 -0.14 -0.04 1.41 1.26 3ifrA1 PRO 401 HA -0.10 0.10 0.33 -0.51 4.44 4.25 3ifrA1 PRO 401 HB2 0.16 0.03 -0.12 -0.04 2.28 2.32 3ifrA1 PRO 401 HB3 -0.01 -0.00 -0.04 -0.04 2.02 1.93 3ifrA1 PRO 401 HG2 0.12 0.06 0.02 -0.04 2.03 2.19 3ifrA1 PRO 401 HG3 0.09 0.00 -0.00 -0.04 2.03 2.08 3ifrA1 PRO 401 HD2 0.05 0.05 0.05 -0.04 3.68 3.79 3ifrA1 PRO 401 HD3 0.07 -0.01 -0.39 -0.04 3.65 3.28 3ifrA1 GLN 402 H -0.27 0.70 0.43 -0.55 8.47 8.79 3ifrA1 GLN 402 HA 0.10 0.13 0.64 -0.75 4.36 4.47 3ifrA1 GLN 402 HB2 0.02 -0.09 0.07 -0.04 2.15 2.11 3ifrA1 GLN 402 HB3 0.01 0.10 -0.19 -0.04 2.02 1.90 3ifrA1 GLN 402 HG2 -0.04 0.10 0.10 -0.04 2.40 2.51 3ifrA1 GLN 402 HG3 -0.04 -0.05 -0.11 -0.04 2.39 2.16 3ifrA1 GLN 402 HE21 0.00 -0.08 -0.02 -0.04 6.97 6.83 3ifrA1 GLN 402 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 3ifrA1 ARG 403 H -0.27 0.44 0.27 -0.55 8.46 8.34 3ifrA1 ARG 403 HA -0.08 0.17 0.95 -0.75 4.34 4.63 3ifrA1 ARG 403 HB2 -0.03 0.00 -0.03 -0.04 1.90 1.81 3ifrA1 ARG 403 HB3 0.05 -0.09 0.17 -0.04 1.80 1.89 3ifrA1 ARG 403 HG2 -0.20 0.05 -0.03 -0.04 1.67 1.46 3ifrA1 ARG 403 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 3ifrA1 ARG 403 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.25 3ifrA1 ARG 403 HD3 0.40 -0.03 -0.01 -0.04 3.22 3.54 3ifrA1 PHE 404 H -0.05 0.27 0.20 -0.55 8.34 8.20 3ifrA1 PHE 404 HA 0.03 0.25 0.92 -0.75 4.62 5.06 3ifrA1 PHE 404 HB2 -0.14 0.24 0.12 -0.04 3.15 3.32 3ifrA1 PHE 404 HB3 -0.10 -0.03 -0.09 -0.04 3.06 2.81 3ifrA1 PHE 404 HD2 -0.06 0.05 -0.17 -0.04 7.28 7.06 3ifrA1 PHE 404 HE2 -0.02 0.04 -0.20 -0.04 7.38 7.16 3ifrA1 PHE 404 HZ -0.01 0.06 -0.26 -0.04 7.32 7.06 3ifrA1 PHE 405 H 0.26 0.60 0.45 -0.55 8.34 9.10 3ifrA1 PHE 405 HA 0.01 0.25 1.05 -0.75 4.62 5.17 3ifrA1 PHE 405 HB2 -0.03 -0.12 0.07 -0.04 3.15 3.03 3ifrA1 PHE 405 HB3 -0.02 0.07 0.03 -0.04 3.06 3.10 3ifrA1 PHE 405 HD2 -0.04 0.11 -0.07 -0.04 7.28 7.23 3ifrA1 PHE 405 HE2 -0.05 -0.05 -0.10 -0.04 7.38 7.14 3ifrA1 PHE 405 HZ -0.03 -0.06 -0.05 -0.04 7.32 7.14 3ifrA1 ALA 406 H 0.07 0.61 0.19 -0.55 8.40 8.72 3ifrA1 ALA 406 HA 0.07 0.29 1.03 -0.75 4.34 4.98 3ifrA1 ALA 406 HB3 0.04 -0.01 0.03 -0.04 1.41 1.42 3ifrA1 SER 407 H 0.10 0.49 0.37 -0.55 8.46 8.87 3ifrA1 SER 407 HA 0.05 0.42 0.88 -0.75 4.49 5.09 3ifrA1 SER 407 HB2 0.03 -0.10 0.05 -0.04 3.95 3.89 3ifrA1 SER 407 HB3 0.04 0.10 -0.25 -0.04 3.93 3.77 3ifrA1 ASP 408 H 0.05 0.12 0.16 -0.55 8.40 8.19 3ifrA1 ASP 408 HA 0.07 0.04 0.33 -0.75 4.63 4.32 3ifrA1 ASP 408 HB2 0.08 -0.02 -0.45 -0.04 2.71 2.28 3ifrA1 ASP 408 HB3 0.15 0.08 -0.15 -0.04 2.70 2.74 3ifrA1 GLY 409 H 0.13 0.13 0.16 -0.55 8.43 8.30 3ifrA1 GLY 409 HA2 0.09 0.04 0.22 -0.51 4.01 3.85 3ifrA1 GLY 409 HA3 0.14 0.04 0.37 -0.51 4.01 4.05 3ifrA1 GLY 410 H 0.27 0.41 0.02 -0.55 8.43 8.58 3ifrA1 GLY 410 HA2 0.45 0.01 0.36 -0.51 4.01 4.31 3ifrA1 GLY 410 HA3 0.19 0.06 0.33 -0.51 4.01 4.07 3ifrA1 THR 411 H 0.03 0.44 -0.36 -0.55 8.28 7.83 3ifrA1 THR 411 HA -0.16 0.12 0.34 -0.75 4.39 3.94 3ifrA1 THR 411 HB -0.03 -0.03 0.00 -0.04 4.32 4.23 3ifrA1 THR 411 HG23 -0.03 0.04 -0.24 -0.04 1.22 0.95 3ifrA1 ARG 412 H 0.07 0.43 -0.39 -0.55 8.46 8.03 3ifrA1 ARG 412 HA 0.04 0.08 0.53 -0.75 4.34 4.24 3ifrA1 ARG 412 HB2 0.09 0.15 0.08 -0.04 1.90 2.18 3ifrA1 ARG 412 HB3 0.06 -0.08 0.07 -0.04 1.80 1.81 3ifrA1 ARG 412 HG2 0.04 -0.00 0.00 -0.04 1.67 1.67 3ifrA1 ARG 412 HG3 0.05 -0.01 -0.04 -0.04 1.67 1.63 3ifrA1 ARG 412 HD2 0.04 -0.03 0.01 -0.04 3.22 3.19 3ifrA1 ARG 412 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 3ifrA1 SER 413 H 0.13 0.60 -0.38 -0.55 8.46 8.26 3ifrA1 SER 413 HA 0.12 0.10 0.99 -0.75 4.49 4.95 3ifrA1 SER 413 HB2 0.23 -0.02 0.03 -0.04 3.95 4.16 3ifrA1 SER 413 HB3 0.34 0.20 0.19 -0.04 3.93 4.62 3ifrA1 ARG 414 H 0.07 0.16 0.11 -0.55 8.46 8.25 3ifrA1 ARG 414 HA 0.02 0.18 0.34 -0.75 4.34 4.13 3ifrA1 ARG 414 HB2 0.03 0.03 0.08 -0.04 1.90 1.99 3ifrA1 ARG 414 HB3 0.04 -0.07 0.08 -0.04 1.80 1.81 3ifrA1 ARG 414 HG2 0.02 -0.04 -0.00 -0.04 1.67 1.61 3ifrA1 ARG 414 HG3 0.03 0.02 -0.10 -0.04 1.67 1.57 3ifrA1 ARG 414 HD2 0.00 0.10 0.14 -0.04 3.22 3.43 3ifrA1 ARG 414 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 3ifrA1 VAL 415 H 0.10 -0.05 -0.15 -0.55 8.24 7.60 3ifrA1 VAL 415 HA 0.08 0.14 0.49 -0.75 4.13 4.09 3ifrA1 VAL 415 HB 0.14 -0.08 0.01 -0.04 2.12 2.15 3ifrA1 VAL 415 HG13 0.11 0.02 -0.13 -0.04 0.97 0.92 3ifrA1 VAL 415 HG23 0.08 0.02 -0.03 -0.04 0.95 0.98 3ifrA1 TRP 416 H 0.25 -0.00 -0.36 -0.55 7.97 7.31 3ifrA1 TRP 416 HA -0.06 0.01 0.15 -0.75 4.62 3.96 3ifrA1 TRP 416 HB2 -0.03 -0.12 0.07 -0.04 3.23 3.11 3ifrA1 TRP 416 HB3 -0.18 0.22 0.11 -0.04 3.23 3.34 3ifrA1 TRP 416 HD1 -0.08 -0.01 0.04 -0.04 7.22 7.12 3ifrA1 TRP 416 HE1 0.02 0.33 0.18 -0.04 10.20 10.69 3ifrA1 TRP 416 HE3 -0.05 0.08 0.09 -0.04 7.59 7.67 3ifrA1 TRP 416 HZ2 0.19 0.02 -0.03 -0.04 7.44 7.58 3ifrA1 TRP 416 HZ3 0.20 -0.09 -0.02 -0.04 7.13 7.18 3ifrA1 TRP 416 HH2 0.28 -0.06 -0.21 -0.04 7.19 7.16 3ifrA1 GLY 418 HA2 -0.02 -0.09 0.28 -0.51 4.01 3.67 3ifrA1 GLY 418 HA3 0.02 -0.03 0.20 -0.51 4.01 3.69 3ifrA1 ILE 419 H 0.06 0.59 -1.17 -0.55 8.25 7.18 3ifrA1 ILE 419 HA 0.00 -0.10 0.24 -0.75 4.18 3.57 3ifrA1 ILE 419 HB 0.19 0.24 0.15 -0.04 1.89 2.43 3ifrA1 ILE 419 HG12 0.16 -0.14 -0.02 -0.04 1.49 1.45 3ifrA1 ILE 419 HG13 0.12 0.12 -0.03 -0.04 1.21 1.37 3ifrA1 ILE 419 HG23 -0.03 -0.05 -0.02 -0.04 0.93 0.79 3ifrA1 ILE 419 HD13 0.12 -0.04 -0.14 -0.04 0.88 0.78 3ifrA1 ALA 421 HA -0.16 0.00 0.32 -0.75 4.34 3.75 3ifrA1 ALA 421 HB3 -0.09 0.02 -0.09 -0.04 1.41 1.21 3ifrA1 ASP 422 H -0.06 0.80 -0.59 -0.55 8.40 8.00 3ifrA1 ASP 422 HA 0.01 -0.09 0.41 -0.75 4.63 4.20 3ifrA1 ASP 422 HB2 0.10 0.16 0.09 -0.04 2.71 3.01 3ifrA1 ASP 422 HB3 0.30 -0.11 0.05 -0.04 2.70 2.89 3ifrA1 VAL 423 H -0.21 0.38 0.12 -0.55 8.24 7.98 3ifrA1 VAL 423 HA -0.15 0.04 0.55 -0.75 4.13 3.82 3ifrA1 VAL 423 HB -0.28 0.10 0.02 -0.04 2.12 1.92 3ifrA1 VAL 423 HG13 -0.15 -0.02 -0.33 -0.04 0.97 0.44 3ifrA1 VAL 423 HG23 -0.92 -0.01 0.01 -0.04 0.95 -0.01 3ifrA1 LEU 424 H -0.18 0.08 -0.14 -0.55 8.37 7.58 3ifrA1 LEU 424 HA -0.20 0.08 0.39 -0.75 4.35 3.87 3ifrA1 LEU 424 HB2 -0.26 -0.04 -0.03 -0.04 1.64 1.28 3ifrA1 LEU 424 HB3 -0.29 0.05 0.04 -0.04 1.64 1.41 3ifrA1 LEU 424 HG -0.57 0.04 -0.18 -0.04 1.64 0.89 3ifrA1 LEU 424 HD13 -0.30 -0.01 -0.11 -0.04 0.93 0.47 3ifrA1 LEU 424 HD23 -1.15 0.02 -0.16 -0.04 0.89 -0.45 3ifrA1 GLN 425 H -0.13 0.84 -0.01 -0.55 8.47 8.63 3ifrA1 GLN 425 HA -0.06 -0.08 0.20 -0.75 4.36 3.67 3ifrA1 GLN 425 HB2 -0.07 0.07 -0.99 -0.04 2.15 1.12 3ifrA1 GLN 425 HB3 -0.06 0.02 0.22 -0.04 2.02 2.16 3ifrA1 GLN 425 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.26 3ifrA1 GLN 425 HG3 -0.02 -0.07 0.02 -0.04 2.39 2.28 3ifrA1 GLN 425 HE21 0.03 -0.07 -0.15 -0.04 6.97 6.74 3ifrA1 GLN 425 HE22 0.03 0.44 -0.08 -0.04 7.69 8.05 3ifrA1 ARG 426 H -0.20 0.20 -0.13 -0.55 8.46 7.78 3ifrA1 ARG 426 HA -0.07 0.08 0.29 -0.75 4.34 3.89 3ifrA1 ARG 426 HB2 -0.44 -0.08 -0.15 -0.04 1.90 1.18 3ifrA1 ARG 426 HB3 -0.06 0.10 0.02 -0.04 1.80 1.82 3ifrA1 ARG 426 HG2 0.05 -0.03 0.13 -0.04 1.67 1.78 3ifrA1 ARG 426 HG3 -0.05 0.00 0.29 -0.04 1.67 1.87 3ifrA1 ARG 426 HD2 -0.15 0.02 -0.18 -0.04 3.22 2.87 3ifrA1 ARG 426 HD3 0.29 -0.01 -0.08 -0.04 3.22 3.38 3ifrA1 PRO 427 HA -0.07 0.22 0.65 -0.51 4.44 4.73 3ifrA1 PRO 427 HB2 -0.05 -0.02 0.03 -0.04 2.28 2.20 3ifrA1 PRO 427 HB3 -0.05 0.01 -0.00 -0.04 2.02 1.94 3ifrA1 PRO 427 HG2 -0.02 0.01 0.08 -0.04 2.03 2.05 3ifrA1 PRO 427 HG3 -0.03 0.00 0.07 -0.04 2.03 2.03 3ifrA1 PRO 427 HD2 0.01 0.14 0.23 -0.04 3.68 4.01 3ifrA1 PRO 427 HD3 -0.03 0.11 0.17 -0.04 3.65 3.86 3ifrA1 VAL 428 H -0.08 0.48 0.32 -0.55 8.24 8.41 3ifrA1 VAL 428 HA -0.07 0.24 0.92 -0.75 4.13 4.47 3ifrA1 VAL 428 HB -0.10 -0.03 0.13 -0.04 2.12 2.08 3ifrA1 VAL 428 HG13 -0.07 -0.03 -0.35 -0.04 0.97 0.48 3ifrA1 VAL 428 HG23 -0.16 0.05 -0.13 -0.04 0.95 0.66 3ifrA1 GLN 429 H -0.23 0.80 0.29 -0.55 8.47 8.79 3ifrA1 GLN 429 HA -0.09 0.05 0.86 -0.75 4.36 4.44 3ifrA1 GLN 429 HB2 -0.27 -0.04 0.09 -0.04 2.15 1.88 3ifrA1 GLN 429 HB3 -0.55 0.07 0.27 -0.04 2.02 1.77 3ifrA1 GLN 429 HG2 0.10 -0.03 -0.04 -0.04 2.40 2.39 3ifrA1 GLN 429 HG3 0.09 0.06 -0.34 -0.04 2.39 2.15 3ifrA1 GLN 429 HE21 -0.00 0.24 -0.27 -0.04 6.97 6.90 3ifrA1 GLN 429 HE22 0.01 0.33 -0.20 -0.04 7.69 7.78 3ifrA1 LEU 430 H -0.03 0.59 0.30 -0.55 8.37 8.69 3ifrA1 LEU 430 HA 0.01 0.10 0.72 -0.75 4.35 4.42 3ifrA1 LEU 430 HB2 -0.01 -0.04 0.17 -0.04 1.64 1.72 3ifrA1 LEU 430 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.62 3ifrA1 LEU 430 HG -0.05 0.13 0.11 -0.04 1.64 1.79 3ifrA1 LEU 430 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.87 3ifrA1 LEU 430 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.65 3ifrA1 LEU 431 H 0.03 0.51 0.42 -0.55 8.37 8.79 3ifrA1 LEU 431 HA 0.03 0.13 0.64 -0.75 4.35 4.40 3ifrA1 LEU 431 HB2 0.02 -0.01 -0.12 -0.04 1.64 1.48 3ifrA1 LEU 431 HB3 0.08 0.09 -0.17 -0.04 1.64 1.60 3ifrA1 LEU 431 HG 0.05 0.04 0.05 -0.04 1.64 1.74 3ifrA1 LEU 431 HD13 -0.01 -0.04 -0.37 -0.04 0.93 0.47 3ifrA1 LEU 431 HD23 0.12 0.05 -0.13 -0.04 0.89 0.88 3ifrA1 ALA 432 H 0.01 0.72 0.21 -0.55 8.40 8.80 3ifrA1 ALA 432 HA 0.02 0.05 0.97 -0.75 4.34 4.62 3ifrA1 ALA 432 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 3ifrA1 ASN 433 H 0.02 0.09 -0.07 -0.55 8.53 8.03 3ifrA1 ASN 433 HA -0.01 0.24 0.83 -0.75 4.76 5.06 3ifrA1 ASN 433 HB2 -0.01 0.11 -0.32 -0.04 2.88 2.62 3ifrA1 ASN 433 HB3 0.00 -0.08 0.08 -0.04 2.79 2.75 3ifrA1 ASN 433 HD21 -0.02 0.13 -0.10 -0.04 7.03 7.00 3ifrA1 ASN 433 HD22 -0.01 -0.06 -0.18 -0.04 7.74 7.45 3ifrA1 PRO 434 HA 0.02 0.06 0.31 -0.51 4.44 4.32 3ifrA1 PRO 434 HB2 0.02 0.08 -0.02 -0.04 2.28 2.32 3ifrA1 PRO 434 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 3ifrA1 PRO 434 HG2 0.01 0.12 0.04 -0.04 2.03 2.16 3ifrA1 PRO 434 HG3 0.01 0.06 -0.00 -0.04 2.03 2.05 3ifrA1 PRO 434 HD2 0.00 0.09 0.11 -0.04 3.68 3.85 3ifrA1 PRO 434 HD3 0.00 0.27 -0.24 -0.04 3.65 3.64 3ifrA1 LEU 435 H 0.01 0.21 -0.02 -0.55 8.37 8.03 3ifrA1 LEU 435 HA 0.02 0.07 0.26 -0.75 4.35 3.95 3ifrA1 LEU 435 HB2 0.01 0.05 -0.03 -0.04 1.64 1.64 3ifrA1 LEU 435 HB3 0.02 -0.07 -0.13 -0.04 1.64 1.42 3ifrA1 LEU 435 HG 0.02 0.01 -0.03 -0.04 1.64 1.60 3ifrA1 LEU 435 HD13 0.02 0.00 -0.02 -0.04 0.93 0.88 3ifrA1 LEU 435 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 3ifrA1 GLY 436 H 0.01 0.09 -0.73 -0.55 8.43 7.25 3ifrA1 GLY 436 HA2 0.01 0.18 0.13 -0.51 4.01 3.83 3ifrA1 GLY 436 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 3ifrA1 SER 437 H 0.02 0.20 0.12 -0.55 8.46 8.24 3ifrA1 SER 437 HA 0.00 0.10 0.19 -0.75 4.49 4.03 3ifrA1 SER 437 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 3ifrA1 SER 437 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 3ifrA1 ALA 438 H 0.02 0.25 -0.32 -0.55 8.40 7.80 3ifrA1 ALA 438 HA 0.02 0.05 0.06 -0.75 4.34 3.71 3ifrA1 ALA 438 HB3 0.03 0.06 -0.17 -0.04 1.41 1.29 3ifrA1 VAL 439 H 0.03 0.21 -0.62 -0.55 8.24 7.30 3ifrA1 VAL 439 HA 0.07 0.07 0.32 -0.75 4.13 3.84 3ifrA1 VAL 439 HB -0.00 0.16 -0.09 -0.04 2.12 2.15 3ifrA1 VAL 439 HG13 -0.03 0.03 -0.30 -0.04 0.97 0.63 3ifrA1 VAL 439 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 3ifrA1 GLY 440 H 0.03 0.17 -0.30 -0.55 8.43 7.79 3ifrA1 GLY 440 HA2 0.11 0.07 0.40 -0.51 4.01 4.08 3ifrA1 GLY 440 HA3 0.05 0.07 0.26 -0.51 4.01 3.88 3ifrA1 ALA 441 H 0.05 0.35 -0.53 -0.55 8.40 7.73 3ifrA1 ALA 441 HA 0.07 0.05 0.38 -0.75 4.34 4.09 3ifrA1 ALA 441 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.34 3ifrA1 ALA 442 H 0.08 0.58 0.05 -0.55 8.40 8.57 3ifrA1 ALA 442 HA 0.03 0.07 0.10 -0.75 4.34 3.79 3ifrA1 ALA 442 HB3 0.10 0.02 -0.10 -0.04 1.41 1.39 3ifrA1 TRP 443 H 0.30 0.44 -0.59 -0.55 7.97 7.58 3ifrA1 TRP 443 HA -0.12 0.03 0.16 -0.75 4.62 3.93 3ifrA1 TRP 443 HB2 -0.01 0.15 0.03 -0.04 3.23 3.36 3ifrA1 TRP 443 HB3 0.05 0.04 -0.06 -0.04 3.23 3.22 3ifrA1 TRP 443 HD1 0.06 -0.05 -0.09 -0.04 7.22 7.10 3ifrA1 TRP 443 HE1 -0.15 0.11 0.07 -0.04 10.20 10.19 3ifrA1 TRP 443 HE3 -0.06 -0.03 -0.18 -0.04 7.59 7.27 3ifrA1 TRP 443 HZ2 -0.10 -0.06 -0.20 -0.04 7.44 7.05 3ifrA1 TRP 443 HZ3 -0.06 0.06 -0.16 -0.04 7.13 6.92 3ifrA1 TRP 443 HH2 -0.06 0.10 -0.12 -0.04 7.19 7.06 3ifrA1 VAL 444 H 0.10 0.37 -0.35 -0.55 8.24 7.81 3ifrA1 VAL 444 HA -0.03 0.02 0.37 -0.75 4.13 3.74 3ifrA1 VAL 444 HB 0.02 0.12 0.05 -0.04 2.12 2.27 3ifrA1 VAL 444 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 3ifrA1 VAL 444 HG23 0.28 0.02 -0.05 -0.04 0.95 1.16 3ifrA1 ALA 445 H -0.21 0.37 -0.33 -0.55 8.40 7.68 3ifrA1 ALA 445 HA -1.19 0.10 0.38 -0.75 4.34 2.88 3ifrA1 ALA 445 HB3 -0.06 0.00 -0.16 -0.04 1.41 1.16 3ifrA1 ALA 446 H -0.44 0.34 -0.33 -0.55 8.40 7.43 3ifrA1 ALA 446 HA -0.40 0.05 0.28 -0.75 4.34 3.52 3ifrA1 ALA 446 HB3 -0.99 0.02 -0.06 -0.04 1.41 0.34 3ifrA1 ILE 447 H -0.85 0.50 -0.21 -0.55 8.25 7.13 3ifrA1 ILE 447 HA -0.61 0.08 0.35 -0.75 4.18 3.25 3ifrA1 ILE 447 HB -1.21 0.10 0.06 -0.04 1.89 0.80 3ifrA1 ILE 447 HG12 -0.83 0.06 -0.23 -0.04 1.49 0.45 3ifrA1 ILE 447 HG13 -1.17 -0.05 -0.23 -0.04 1.21 -0.28 3ifrA1 ILE 447 HG23 -0.81 -0.01 -0.04 -0.04 0.93 0.02 3ifrA1 ILE 447 HD13 -1.56 0.00 -0.24 -0.04 0.88 -0.96 3ifrA1 GLY 448 H -0.52 0.16 -0.61 -0.55 8.43 6.91 3ifrA1 GLY 448 HA2 -0.11 0.05 0.61 -0.51 4.01 4.04 3ifrA1 GLY 448 HA3 -0.25 0.02 0.30 -0.51 4.01 3.57 3ifrA1 GLY 449 H -0.23 0.37 -0.29 -0.55 8.43 7.74 3ifrA1 GLY 449 HA2 -0.03 0.09 0.72 -0.51 4.01 4.27 3ifrA1 GLY 449 HA3 -0.09 0.01 0.33 -0.51 4.01 3.75 3ifrA1 GLY 450 H -0.17 0.49 -0.37 -0.55 8.43 7.84 3ifrA1 GLY 450 HA2 -0.09 -0.01 0.13 -0.51 4.01 3.54 3ifrA1 GLY 450 HA3 -0.12 0.03 0.65 -0.51 4.01 4.06 3ifrA1 ASP 451 H -0.09 0.10 0.13 -0.55 8.40 8.00 3ifrA1 ASP 451 HA -0.14 0.33 0.88 -0.75 4.63 4.95 3ifrA1 ASP 451 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.74 3ifrA1 ASP 451 HB3 -0.07 0.08 0.10 -0.04 2.70 2.77 3ifrA1 ASP 452 H -0.11 0.11 -0.00 -0.55 8.40 7.85 3ifrA1 ASP 452 HA -0.05 0.09 0.61 -0.75 4.63 4.53 3ifrA1 ASP 452 HB2 -0.05 0.02 0.08 -0.04 2.71 2.72 3ifrA1 ASP 452 HB3 -0.05 -0.02 0.10 -0.04 2.70 2.69 3ifrA1 LEU 453 H -0.15 0.13 -0.58 -0.55 8.37 7.22 3ifrA1 LEU 453 HA -0.03 0.15 0.93 -0.75 4.35 4.64 3ifrA1 LEU 453 HB2 -0.35 0.04 -0.21 -0.04 1.64 1.08 3ifrA1 LEU 453 HB3 -0.06 0.05 -0.11 -0.04 1.64 1.47 3ifrA1 LEU 453 HG -0.10 -0.08 -0.82 -0.04 1.64 0.60 3ifrA1 LEU 453 HD13 -0.34 0.02 -0.22 -0.04 0.93 0.35 3ifrA1 LEU 453 HD23 0.11 0.00 -0.05 -0.04 0.89 0.91 3ifrA1 GLY 454 H 0.05 0.10 0.09 -0.55 8.43 8.13 3ifrA1 GLY 454 HA2 -0.09 0.26 0.88 -0.51 4.01 4.55 3ifrA1 GLY 454 HA3 0.06 -0.00 0.32 -0.51 4.01 3.88 3ifrA1 TRP 455 H 0.24 0.18 0.13 -0.55 7.97 7.97 3ifrA1 TRP 455 HA 0.46 0.14 0.38 -0.75 4.62 4.83 3ifrA1 TRP 455 HB2 0.00 -0.04 0.11 -0.04 3.23 3.26 3ifrA1 TRP 455 HB3 0.03 0.03 -0.06 -0.04 3.23 3.19 3ifrA1 TRP 455 HD1 -0.04 -0.01 0.09 -0.04 7.22 7.22 3ifrA1 TRP 455 HE1 -0.09 0.05 0.05 -0.04 10.20 10.17 3ifrA1 TRP 455 HE3 0.23 -0.04 -0.10 -0.04 7.59 7.64 3ifrA1 TRP 455 HZ2 -0.08 0.04 0.01 -0.04 7.44 7.37 3ifrA1 TRP 455 HZ3 0.08 -0.05 -0.19 -0.04 7.13 6.93 3ifrA1 TRP 455 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.10 3ifrA1 ASP 456 H 0.24 0.12 -0.04 -0.55 8.40 8.17 3ifrA1 ASP 456 HA 0.04 0.08 0.39 -0.75 4.63 4.39 3ifrA1 ASP 456 HB2 0.13 -0.07 -0.03 -0.04 2.71 2.70 3ifrA1 ASP 456 HB3 0.11 0.02 -0.24 -0.04 2.70 2.54 3ifrA1 ASP 457 H 0.25 0.54 -0.66 -0.55 8.40 7.98 3ifrA1 ASP 457 HA -0.01 0.08 0.27 -0.75 4.63 4.22 3ifrA1 ASP 457 HB2 0.49 0.25 0.10 -0.04 2.71 3.51 3ifrA1 ASP 457 HB3 0.33 0.04 0.07 -0.04 2.70 3.10 3ifrA1 VAL 458 H -0.57 0.52 -0.30 -0.55 8.24 7.35 3ifrA1 VAL 458 HA -2.91 0.02 0.24 -0.75 4.13 0.73 3ifrA1 VAL 458 HB -1.40 0.06 0.04 -0.04 2.12 0.78 3ifrA1 VAL 458 HG13 -0.33 0.12 -0.15 -0.04 0.97 0.56 3ifrA1 VAL 458 HG23 -0.61 -0.03 -0.18 -0.04 0.95 0.09 3ifrA1 THR 459 H -0.32 0.23 -0.57 -0.55 8.28 7.07 3ifrA1 THR 459 HA -0.23 0.13 0.17 -0.75 4.39 3.69 3ifrA1 THR 459 HB -0.15 0.07 0.04 -0.04 4.32 4.23 3ifrA1 THR 459 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 3ifrA1 ALA 460 H -0.23 0.44 -0.28 -0.55 8.40 7.79 3ifrA1 ALA 460 HA -0.06 0.03 0.56 -0.75 4.34 4.11 3ifrA1 ALA 460 HB3 -0.04 0.01 0.08 -0.04 1.41 1.41 3ifrA1 LEU 461 H -0.22 0.40 -0.34 -0.55 8.37 7.66 3ifrA1 LEU 461 HA -0.04 0.17 0.73 -0.75 4.35 4.45 3ifrA1 LEU 461 HB2 -0.25 0.31 0.09 -0.04 1.64 1.75 3ifrA1 LEU 461 HB3 -0.09 -0.15 -0.08 -0.04 1.64 1.29 3ifrA1 LEU 461 HG 0.02 -0.14 -0.11 -0.04 1.64 1.37 3ifrA1 LEU 461 HD13 0.04 0.02 -0.29 -0.04 0.93 0.66 3ifrA1 LEU 461 HD23 0.07 0.00 -0.13 -0.04 0.89 0.79 3ifrA1 VAL 462 H -0.11 0.38 -0.16 -0.55 8.24 7.80 3ifrA1 VAL 462 HA -0.04 0.16 1.06 -0.75 4.13 4.55 3ifrA1 VAL 462 HB -0.04 0.05 0.15 -0.04 2.12 2.24 3ifrA1 VAL 462 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 3ifrA1 VAL 462 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.71 3ifrA1 ARG 463 H -0.01 0.41 0.22 -0.55 8.46 8.52 3ifrA1 ARG 463 HA -0.01 0.16 0.53 -0.75 4.34 4.27 3ifrA1 ARG 463 HB2 -0.00 -0.01 0.13 -0.04 1.90 1.98 3ifrA1 ARG 463 HB3 0.00 -0.15 0.35 -0.04 1.80 1.96 3ifrA1 ARG 463 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 3ifrA1 ARG 463 HG3 0.00 0.08 0.01 -0.04 1.67 1.73 3ifrA1 ARG 463 HD2 0.01 -0.10 0.02 -0.04 3.22 3.11 3ifrA1 ARG 463 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 3ifrA1 THR 464 H -0.01 0.41 0.08 -0.55 8.28 8.21 3ifrA1 THR 464 HA 0.03 0.02 0.64 -0.75 4.39 4.32 3ifrA1 THR 464 HB 0.01 0.04 0.09 -0.04 4.32 4.42 3ifrA1 THR 464 HG23 0.00 0.00 0.05 -0.04 1.22 1.23 3ifrA1 GLY 465 H 0.02 0.71 0.26 -0.55 8.43 8.87 3ifrA1 GLY 465 HA2 0.00 0.18 0.93 -0.51 4.01 4.61 3ifrA1 GLY 465 HA3 0.01 -0.12 0.28 -0.51 4.01 3.67 3ifrA1 GLU 466 H -0.00 0.08 0.12 -0.55 8.60 8.25 3ifrA1 GLU 466 HA -0.01 0.06 0.52 -0.75 4.29 4.11 3ifrA1 GLU 466 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.11 3ifrA1 GLU 466 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 3ifrA1 GLU 466 HG2 -0.02 0.03 -0.47 -0.04 2.34 1.84 3ifrA1 GLU 466 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 3ifrA1 LYS 467 H -0.02 0.14 0.24 -0.55 8.42 8.22 3ifrA1 LYS 467 HA -0.05 0.22 1.02 -0.75 4.32 4.75 3ifrA1 LYS 467 HB2 -0.04 0.04 0.08 -0.04 1.87 1.90 3ifrA1 LYS 467 HB3 -0.03 -0.06 0.17 -0.04 1.79 1.82 3ifrA1 LYS 467 HG2 -0.05 -0.03 -0.30 -0.04 1.46 1.03 3ifrA1 LYS 467 HG3 -0.08 0.05 -0.25 -0.04 1.46 1.14 3ifrA1 LYS 467 HD2 -0.08 0.02 -0.05 -0.04 1.69 1.54 3ifrA1 LYS 467 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.52 3ifrA1 LYS 467 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.80 3ifrA1 LYS 467 HE3 -0.08 0.04 -0.13 -0.04 2.99 2.77 3ifrA1 ILE 468 H -0.06 0.67 0.32 -0.55 8.25 8.63 3ifrA1 ILE 468 HA -0.03 0.08 0.60 -0.75 4.18 4.08 3ifrA1 ILE 468 HB -0.06 0.03 0.19 -0.04 1.89 2.01 3ifrA1 ILE 468 HG12 -0.03 -0.05 -0.08 -0.04 1.49 1.30 3ifrA1 ILE 468 HG13 -0.04 -0.00 -0.14 -0.04 1.21 0.99 3ifrA1 ILE 468 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 3ifrA1 ILE 468 HD13 -0.05 0.02 0.01 -0.04 0.88 0.81 3ifrA1 THR 469 H -0.03 0.11 0.19 -0.55 8.28 8.01 3ifrA1 THR 469 HA -0.04 0.19 1.02 -0.75 4.39 4.81 3ifrA1 THR 469 HB -0.02 0.09 0.04 -0.04 4.32 4.38 3ifrA1 THR 469 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.11 3ifrA1 PRO 470 HA -0.02 0.08 0.22 -0.51 4.44 4.21 3ifrA1 PRO 470 HB2 -0.02 -0.05 -0.26 -0.04 2.28 1.91 3ifrA1 PRO 470 HB3 -0.04 0.14 -0.22 -0.04 2.02 1.86 3ifrA1 PRO 470 HG2 -0.06 0.01 -0.39 -0.04 2.03 1.55 3ifrA1 PRO 470 HG3 -0.08 0.29 -0.23 -0.04 2.03 1.97 3ifrA1 PRO 470 HD2 -0.03 0.06 0.01 -0.04 3.68 3.67 3ifrA1 PRO 470 HD3 -0.05 0.16 -0.02 -0.04 3.65 3.69 3ifrA1 ASP 471 H 0.02 0.16 0.10 -0.55 8.40 8.14 3ifrA1 ASP 471 HA 0.00 0.28 0.97 -0.75 4.63 5.13 3ifrA1 ASP 471 HB2 0.01 0.11 0.09 -0.04 2.71 2.88 3ifrA1 ASP 471 HB3 0.03 0.01 0.20 -0.04 2.70 2.89 3ifrA1 PRO 472 HA 0.00 0.14 0.23 -0.51 4.44 4.31 3ifrA1 PRO 472 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 3ifrA1 PRO 472 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 3ifrA1 PRO 472 HG2 -0.00 0.04 0.05 -0.04 2.03 2.07 3ifrA1 PRO 472 HG3 -0.01 0.12 -0.02 -0.04 2.03 2.09 3ifrA1 PRO 472 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 3ifrA1 PRO 472 HD3 -0.00 0.40 0.21 -0.04 3.65 4.22 3ifrA1 ALA 473 H 0.01 0.12 -0.36 -0.55 8.40 7.62 3ifrA1 ALA 473 HA 0.00 0.11 0.50 -0.75 4.34 4.20 3ifrA1 ALA 473 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 3ifrA1 LYS 474 H 0.02 0.57 -0.25 -0.55 8.42 8.20 3ifrA1 LYS 474 HA -0.04 0.02 0.69 -0.75 4.32 4.23 3ifrA1 LYS 474 HB2 0.06 0.23 0.21 -0.04 1.87 2.33 3ifrA1 LYS 474 HB3 0.17 0.12 0.03 -0.04 1.79 2.06 3ifrA1 LYS 474 HG2 0.12 0.05 0.06 -0.04 1.46 1.65 3ifrA1 LYS 474 HG3 -0.07 -0.07 0.09 -0.04 1.46 1.38 3ifrA1 LYS 474 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.58 3ifrA1 LYS 474 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 3ifrA1 LYS 474 HE2 0.03 0.05 0.01 -0.04 2.99 3.04 3ifrA1 LYS 474 HE3 0.01 -0.02 0.04 -0.04 2.99 2.99 3ifrA1 ALA 475 H 0.02 0.40 -0.24 -0.55 8.40 8.03 3ifrA1 ALA 475 HA 0.07 0.22 0.39 -0.75 4.34 4.27 3ifrA1 ALA 475 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3ifrA1 GLU 476 H 0.00 0.16 -0.35 -0.55 8.60 7.86 3ifrA1 GLU 476 HA 0.02 0.11 0.43 -0.75 4.29 4.09 3ifrA1 GLU 476 HB2 0.00 0.03 0.06 -0.04 2.09 2.15 3ifrA1 GLU 476 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 3ifrA1 GLU 476 HG2 0.00 -0.02 -0.07 -0.04 2.34 2.22 3ifrA1 GLU 476 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3ifrA1 VAL 477 H -0.06 0.15 -0.08 -0.55 8.24 7.71 3ifrA1 VAL 477 HA -0.04 0.07 0.73 -0.75 4.13 4.14 3ifrA1 VAL 477 HB -0.10 0.00 0.10 -0.04 2.12 2.08 3ifrA1 VAL 477 HG13 -0.28 0.01 0.11 -0.04 0.97 0.76 3ifrA1 VAL 477 HG23 -0.24 0.03 -0.20 -0.04 0.95 0.49 3ifrA1 TYR 478 H -0.04 0.57 -0.07 -0.55 8.29 8.20 3ifrA1 TYR 478 HA 0.04 -0.03 0.44 -0.75 4.56 4.25 3ifrA1 TYR 478 HB2 -0.00 0.26 0.12 -0.04 3.06 3.40 3ifrA1 TYR 478 HB3 0.01 0.02 0.07 -0.04 2.98 3.03 3ifrA1 TYR 478 HD2 0.02 0.09 -0.09 -0.04 7.15 7.12 3ifrA1 TYR 478 HE2 0.03 -0.04 -0.01 -0.04 6.85 6.78 3ifrA1 ASP 479 H 0.10 0.51 -0.22 -0.55 8.40 8.24 3ifrA1 ASP 479 HA 0.11 0.08 0.53 -0.75 4.63 4.60 3ifrA1 ASP 479 HB2 0.05 0.07 0.21 -0.04 2.71 3.00 3ifrA1 ASP 479 HB3 0.07 -0.08 -0.04 -0.04 2.70 2.61 3ifrA1 ARG 480 H 0.06 0.42 -0.16 -0.55 8.46 8.23 3ifrA1 ARG 480 HA 0.08 0.02 0.51 -0.75 4.34 4.19 3ifrA1 ARG 480 HB2 0.03 0.12 0.20 -0.04 1.90 2.21 3ifrA1 ARG 480 HB3 0.04 -0.05 0.01 -0.04 1.80 1.76 3ifrA1 ARG 480 HG2 0.04 -0.05 0.05 -0.04 1.67 1.67 3ifrA1 ARG 480 HG3 0.03 0.14 0.12 -0.04 1.67 1.92 3ifrA1 ARG 480 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 3ifrA1 ARG 480 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 3ifrA1 LEU 481 H 0.11 0.60 -0.11 -0.55 8.37 8.42 3ifrA1 LEU 481 HA 0.10 0.01 0.46 -0.75 4.35 4.16 3ifrA1 LEU 481 HB2 0.13 0.02 0.11 -0.04 1.64 1.86 3ifrA1 LEU 481 HB3 0.25 0.11 0.13 -0.04 1.64 2.09 3ifrA1 LEU 481 HG 0.13 -0.03 -0.07 -0.04 1.64 1.63 3ifrA1 LEU 481 HD13 0.10 0.00 0.09 -0.04 0.93 1.08 3ifrA1 LEU 481 HD23 0.22 -0.02 -0.01 -0.04 0.89 1.04 3ifrA1 TYR 482 H 0.25 0.76 -0.15 -0.55 8.29 8.61 3ifrA1 TYR 482 HA 0.04 -0.04 0.35 -0.75 4.56 4.16 3ifrA1 TYR 482 HB2 0.02 0.10 0.16 -0.04 3.06 3.31 3ifrA1 TYR 482 HB3 0.05 0.18 0.20 -0.04 2.98 3.37 3ifrA1 TYR 482 HD2 -0.03 0.00 -0.05 -0.04 7.15 7.03 3ifrA1 TYR 482 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 3ifrA1 ARG 483 H 0.18 0.54 -0.19 -0.55 8.46 8.44 3ifrA1 ARG 483 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 3ifrA1 ARG 483 HB2 0.10 -0.02 0.10 -0.04 1.90 2.04 3ifrA1 ARG 483 HB3 0.09 0.08 0.25 -0.04 1.80 2.18 3ifrA1 ARG 483 HG2 0.03 0.03 -0.23 -0.04 1.67 1.46 3ifrA1 ARG 483 HG3 0.03 -0.06 -0.02 -0.04 1.67 1.59 3ifrA1 ARG 483 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.19 3ifrA1 ARG 483 HD3 0.05 0.00 0.04 -0.04 3.22 3.26 3ifrA1 ASP 484 H 0.07 0.71 -0.12 -0.55 8.40 8.52 3ifrA1 ASP 484 HA 0.02 -0.04 0.39 -0.75 4.63 4.25 3ifrA1 ASP 484 HB2 0.08 0.15 0.22 -0.04 2.71 3.12 3ifrA1 ASP 484 HB3 0.05 -0.07 -0.05 -0.04 2.70 2.58 3ifrA1 PHE 485 H 0.17 0.83 0.00 -0.55 8.34 8.79 3ifrA1 PHE 485 HA -0.05 -0.04 0.38 -0.75 4.62 4.15 3ifrA1 PHE 485 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.13 3ifrA1 PHE 485 HB3 -0.17 0.16 0.19 -0.04 3.06 3.20 3ifrA1 PHE 485 HD2 -0.26 0.09 0.00 -0.04 7.28 7.07 3ifrA1 PHE 485 HE2 -0.16 -0.00 -0.01 -0.04 7.38 7.17 3ifrA1 PHE 485 HZ 0.07 -0.03 -0.06 -0.04 7.32 7.26 3ifrA1 SER 486 H -0.05 0.65 -0.14 -0.55 8.46 8.37 3ifrA1 SER 486 HA -0.26 -0.01 0.42 -0.75 4.49 3.89 3ifrA1 SER 486 HB2 -0.18 0.19 0.19 -0.04 3.95 4.12 3ifrA1 SER 486 HB3 -0.12 -0.07 -0.05 -0.04 3.93 3.65 3ifrA1 ALA 487 H -0.05 0.61 -0.12 -0.55 8.40 8.30 3ifrA1 ALA 487 HA -0.05 -0.00 0.53 -0.75 4.34 4.07 3ifrA1 ALA 487 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 3ifrA1 LEU 488 H -0.06 0.68 -0.17 -0.55 8.37 8.27 3ifrA1 LEU 488 HA -0.06 -0.01 0.47 -0.75 4.35 3.99 3ifrA1 LEU 488 HB2 -0.04 0.05 0.04 -0.04 1.64 1.65 3ifrA1 LEU 488 HB3 -0.10 0.13 0.14 -0.04 1.64 1.77 3ifrA1 LEU 488 HG -0.04 -0.02 -0.19 -0.04 1.64 1.35 3ifrA1 LEU 488 HD13 -0.07 -0.02 -0.00 -0.04 0.93 0.79 3ifrA1 LEU 488 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.58 3ifrA1 TYR 489 H -0.05 0.57 -0.08 -0.55 8.29 8.18 3ifrA1 TYR 489 HA 0.01 -0.01 0.25 -0.75 4.56 4.06 3ifrA1 TYR 489 HB2 -0.20 0.01 0.08 -0.04 3.06 2.91 3ifrA1 TYR 489 HB3 -0.19 0.13 0.12 -0.04 2.98 2.99 3ifrA1 TYR 489 HD2 0.10 0.00 -0.08 -0.04 7.15 7.13 3ifrA1 TYR 489 HE2 0.04 -0.02 -0.07 -0.04 6.85 6.76 3ifrA1 ALA 490 H -0.03 0.55 -0.08 -0.55 8.40 8.30 3ifrA1 ALA 490 HA -0.23 0.02 0.54 -0.75 4.34 3.92 3ifrA1 ALA 490 HB3 -0.06 0.00 0.10 -0.04 1.41 1.41 3ifrA1 THR 491 H -0.10 0.49 -0.37 -0.55 8.28 7.76 3ifrA1 THR 491 HA -0.08 0.00 0.47 -0.75 4.39 4.03 3ifrA1 THR 491 HB -0.10 0.15 0.22 -0.04 4.32 4.54 3ifrA1 THR 491 HG23 -0.09 -0.05 -0.05 -0.04 1.22 0.98 3ifrA1 LEU 492 H -0.20 0.57 -0.05 -0.55 8.37 8.15 3ifrA1 LEU 492 HA -0.33 0.02 0.53 -0.75 4.35 3.82 3ifrA1 LEU 492 HB2 -0.36 0.08 0.03 -0.04 1.64 1.35 3ifrA1 LEU 492 HB3 -1.25 -0.07 0.09 -0.04 1.64 0.36 3ifrA1 LEU 492 HG -0.22 0.09 0.00 -0.04 1.64 1.47 3ifrA1 LEU 492 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 3ifrA1 LEU 492 HD23 -0.44 -0.01 -0.03 -0.04 0.89 0.37 3ifrA1 HIS 493 H -0.16 0.32 -0.56 -0.55 8.41 7.47 3ifrA1 HIS 493 HA -0.06 0.01 0.40 -0.75 4.63 4.22 3ifrA1 HIS 493 HB2 -0.39 0.14 0.15 -0.04 3.26 3.12 3ifrA1 HIS 493 HB3 -0.12 0.06 0.12 -0.04 3.20 3.21 3ifrA1 HIS 493 HD2 -0.18 0.01 -0.03 -0.04 6.97 6.73 3ifrA1 HIS 493 HE1 -0.20 -0.02 -0.06 -0.04 7.75 7.43 3ifrA1 PRO 494 HA 0.02 0.06 0.33 -0.51 4.44 4.34 3ifrA1 PRO 494 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 3ifrA1 PRO 494 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 3ifrA1 PRO 494 HG2 -0.00 0.08 0.08 -0.04 2.03 2.15 3ifrA1 PRO 494 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 3ifrA1 PRO 494 HD2 -0.04 0.29 -0.15 -0.04 3.68 3.74 3ifrA1 PRO 494 HD3 0.06 0.20 0.13 -0.04 3.65 4.00 3ifrA1 PHE 495 H 0.03 0.22 -0.29 -0.55 8.34 7.75 3ifrA1 PHE 495 HA -0.09 0.01 0.45 -0.75 4.62 4.24 3ifrA1 PHE 495 HB2 -0.15 -0.03 0.09 -0.04 3.15 3.01 3ifrA1 PHE 495 HB3 -0.34 0.14 0.07 -0.04 3.06 2.88 3ifrA1 PHE 495 HD2 -0.23 0.04 -0.11 -0.04 7.28 6.94 3ifrA1 PHE 495 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 3ifrA1 PHE 495 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.26 3ifrA1 PHE 496 H -0.14 0.49 -0.28 -0.55 8.34 7.86 3ifrA1 PHE 496 HA -0.22 0.01 0.52 -0.75 4.62 4.17 3ifrA1 PHE 496 HB2 -0.44 0.16 0.14 -0.04 3.15 2.96 3ifrA1 PHE 496 HB3 -0.49 0.03 0.03 -0.04 3.06 2.59 3ifrA1 PHE 496 HD2 0.01 0.01 -0.03 -0.04 7.28 7.22 3ifrA1 PHE 496 HE2 0.16 -0.01 -0.04 -0.04 7.38 7.45 3ifrA1 PHE 496 HZ 0.05 0.03 -0.01 -0.04 7.32 7.34 3ifrA1 HIS 497 H -0.11 0.35 -0.29 -0.55 8.41 7.81 3ifrA1 HIS 497 HA -0.06 0.17 0.90 -0.75 4.63 4.89 3ifrA1 HIS 497 HB2 -0.16 0.01 0.04 -0.04 3.26 3.11 3ifrA1 HIS 497 HB3 -0.08 -0.07 0.16 -0.04 3.20 3.18 3ifrA1 HIS 497 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 3ifrA1 HIS 497 HE1 0.00 -0.03 -0.10 -0.04 7.75 7.58 3ifrA1 ARG 498 H -0.15 0.26 -0.34 -0.55 8.46 7.68 3ifrA1 ARG 498 HA -0.05 0.05 0.49 -0.75 4.34 4.08 3ifrA1 ARG 498 HB2 -0.11 -0.08 0.07 -0.04 1.90 1.74 3ifrA1 ARG 498 HB3 -0.25 0.15 0.14 -0.04 1.80 1.81 3ifrA1 ARG 498 HG2 -0.19 0.02 -0.01 -0.04 1.67 1.44 3ifrA1 ARG 498 HG3 -0.13 -0.08 0.02 -0.04 1.67 1.44 3ifrA1 ARG 498 HD2 -0.22 -0.10 0.03 -0.04 3.22 2.89 3ifrA1 ARG 498 HD3 -0.43 -0.04 0.08 -0.04 3.22 2.80