============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. HIS 2 0.900 14.599 40.958 20.198 -99.200 -91.000 TYR 9 0.840 -3.290 33.980 28.666 -99.200 -91.000 HIS 21 0.900 18.117 38.847 30.526 -99.200 -91.000 TRP 23 1.040 10.387 39.993 30.087 -99.200 -91.000 TRP6 23 1.020 12.131 38.602 30.866 -99.200 -91.000 TYR 28 0.840 -2.478 36.941 37.770 -99.200 -91.000 TRP 36 1.040 -15.791 38.813 33.599 -99.200 -91.000 TRP6 36 1.020 -16.984 40.207 32.104 -99.200 -91.000 PHE 38 1.000 -17.986 41.346 44.991 -99.200 -91.000 TRP 47 1.040 -0.367 40.711 24.181 -99.200 -91.000 TRP6 47 1.020 -0.831 39.786 26.307 -99.200 -91.000 TYR 56 0.840 7.029 47.035 39.198 -99.200 -91.000 TYR 71 0.840 4.510 51.375 46.028 -99.200 -91.000 TYR 83 0.840 -1.904 44.230 34.953 -99.200 -91.000 PHE 87 1.000 11.828 41.800 39.537 -99.200 -91.000 TRP 101 1.040 6.768 38.546 47.861 -99.200 -91.000 TRP6 101 1.020 7.561 37.638 49.897 -99.200 -91.000 HIS 103 0.900 0.696 41.636 48.264 -99.200 -91.000 PHE 107 1.000 -5.082 36.832 54.207 -99.200 -91.000 TYR 108 0.840 -6.347 46.075 55.902 -99.200 -91.000 TYR 117 0.840 7.057 42.729 49.223 -99.200 -91.000 TYR 135 0.840 -2.739 38.587 47.489 -99.200 -91.000 PHE 140 1.000 -12.061 46.318 45.613 -99.200 -91.000 PHE 142 1.000 -8.206 37.162 50.517 -99.200 -91.000 HIS 144 0.900 -14.423 34.683 51.905 -99.200 -91.000 PHE 148 1.000 -25.558 37.086 50.755 -99.200 -91.000 TYR 152 0.840 -21.946 37.144 43.120 -99.200 -91.000 TRP 167 1.040 1.310 34.051 32.974 -99.200 -91.000 TRP6 167 1.020 3.565 34.570 33.482 -99.200 -91.000 PHE 175 1.000 8.493 35.401 30.772 -99.200 -91.000 PHE 185 1.000 9.993 34.223 47.775 -99.200 -91.000 PHE 207 1.000 2.594 25.482 46.150 -99.200 -91.000 PHE 232 1.000 -18.838 44.826 51.734 -99.200 -91.000 HIS 247 0.900 -21.421 41.639 39.698 -99.200 -91.000 PHE 270 1.000 -5.632 39.176 69.740 -99.200 -91.000 PHE 273 1.000 -15.799 41.966 60.685 -99.200 -91.000 PHE 274 1.000 -13.249 42.947 54.388 -99.200 -91.000 TYR 311 0.840 7.243 43.712 71.920 -99.200 -91.000 PHE 312 1.000 4.061 45.696 61.365 -99.200 -91.000 PHE 313 1.000 0.705 42.710 63.751 -99.200 -91.000 PHE 314 1.000 -2.002 45.664 69.593 -99.200 -91.000 TYR 321 0.840 -7.466 44.792 71.105 -99.200 -91.000 TYR 332 0.840 -11.808 32.922 65.752 -99.200 -91.000 TYR 346 0.840 -1.366 34.557 76.330 -99.200 -91.000 HIS 355 0.900 4.630 39.036 75.653 -99.200 -91.000 PHE 362 1.000 1.868 36.839 63.054 -99.200 -91.000 TRP 363 1.040 6.607 29.791 68.634 -99.200 -91.000 TRP6 363 1.020 5.875 28.239 70.257 -99.200 -91.000 PHE 369 1.000 0.854 24.500 57.173 -99.200 -91.000 HIS 375 0.900 4.303 13.412 62.098 -99.200 -91.000 TYR 376 0.840 1.373 13.093 56.101 -99.200 -91.000 TRP 380 1.040 14.328 22.094 55.332 -99.200 -91.000 TRP6 380 1.020 16.046 20.556 55.865 -99.200 -91.000 TYR 382 0.840 12.351 31.564 59.542 -99.200 -91.000 PHE 384 1.000 15.104 38.519 61.350 -99.200 -91.000 TRP 386 1.040 19.759 42.275 63.196 -99.200 -91.000 TRP6 386 1.020 18.491 44.057 62.288 -99.200 -91.000 HIS 387 0.900 16.410 43.339 69.128 -99.200 -91.000 TYR 393 0.840 11.862 51.948 64.686 -99.200 -91.000 PHE 397 1.000 9.842 45.919 63.667 -99.200 -91.000 HIS 398 0.900 3.944 40.166 60.568 -99.200 -91.000 PHE 404 1.000 18.219 41.743 57.926 -99.200 -91.000 PHE 406 1.000 11.547 39.864 48.243 -99.200 -91.000 HIS 429 0.900 26.486 35.564 51.591 -99.200 -91.000 TRP 435 1.040 13.988 32.767 52.350 -99.200 -91.000 TRP6 435 1.020 14.673 32.294 54.564 -99.200 -91.000 PHE 438 1.000 12.806 25.141 50.896 -99.200 -91.000 TRP 451 1.040 17.235 25.106 58.910 -99.200 -91.000 TRP6 451 1.020 17.104 27.350 58.187 -99.200 -91.000 TYR 454 0.840 10.053 21.657 64.156 -99.200 -91.000 HIS 455 0.900 13.116 14.734 64.403 -99.200 -91.000 PHE 483 1.000 1.066 23.422 69.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c7iA1 THR 2 HA 0.06 0.02 0.13 -0.75 4.39 3.85 1c7iA1 THR 2 HB 0.08 -0.00 0.08 -0.04 4.32 4.44 1c7iA1 THR 2 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 1c7iA1 HIS 3 H 0.54 0.21 0.08 -0.55 8.41 8.70 1c7iA1 HIS 3 HA 0.00 0.16 0.64 -0.75 4.63 4.68 1c7iA1 HIS 3 HB2 0.02 0.01 0.12 -0.04 3.26 3.37 1c7iA1 HIS 3 HB3 0.01 -0.01 0.06 -0.04 3.20 3.22 1c7iA1 HIS 3 HD2 0.03 -0.00 -0.04 -0.04 6.97 6.91 1c7iA1 HIS 3 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1c7iA1 GLN 4 H -0.03 0.06 -0.42 -0.55 8.47 7.54 1c7iA1 GLN 4 HA 0.02 0.08 0.18 -0.75 4.36 3.88 1c7iA1 GLN 4 HB2 -0.10 0.16 -0.20 -0.04 2.15 1.97 1c7iA1 GLN 4 HB3 -0.06 -0.03 0.03 -0.04 2.02 1.92 1c7iA1 GLN 4 HG2 -0.05 0.15 -0.55 -0.04 2.40 1.92 1c7iA1 GLN 4 HG3 -0.19 -0.06 -0.33 -0.04 2.39 1.77 1c7iA1 GLN 4 HE21 -0.30 0.02 -0.08 -0.04 6.97 6.57 1c7iA1 GLN 4 HE22 0.00 0.17 -0.10 -0.04 7.69 7.72 1c7iA1 ILE 5 H -0.38 0.04 -0.08 -0.55 8.25 7.28 1c7iA1 ILE 5 HA 0.05 0.29 0.93 -0.75 4.18 4.70 1c7iA1 ILE 5 HB -0.28 -0.07 0.07 -0.04 1.89 1.58 1c7iA1 ILE 5 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 1c7iA1 ILE 5 HG13 -0.36 -0.00 -0.20 -0.04 1.21 0.60 1c7iA1 ILE 5 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.69 1c7iA1 ILE 5 HD13 0.12 -0.02 -0.06 -0.04 0.88 0.88 1c7iA1 VAL 6 H 0.04 0.75 0.38 -0.55 8.24 8.86 1c7iA1 VAL 6 HA -0.22 0.17 0.95 -0.75 4.13 4.28 1c7iA1 VAL 6 HB -0.67 -0.04 0.00 -0.04 2.12 1.37 1c7iA1 VAL 6 HG13 -1.18 0.00 -0.31 -0.04 0.97 -0.55 1c7iA1 VAL 6 HG23 -0.51 0.02 -0.28 -0.04 0.95 0.14 1c7iA1 THR 7 H -0.19 0.20 0.12 -0.55 8.28 7.87 1c7iA1 THR 7 HA -0.06 0.07 0.74 -0.75 4.39 4.39 1c7iA1 THR 7 HB -0.12 0.01 0.12 -0.04 4.32 4.28 1c7iA1 THR 7 HG23 -0.11 0.04 -0.12 -0.04 1.22 0.99 1c7iA1 THR 8 H -0.03 0.60 0.23 -0.55 8.28 8.53 1c7iA1 THR 8 HA -0.14 0.19 0.73 -0.75 4.39 4.42 1c7iA1 THR 8 HB 0.19 -0.02 0.12 -0.04 4.32 4.57 1c7iA1 THR 8 HG23 0.42 0.04 -0.08 -0.04 1.22 1.56 1c7iA1 GLN 9 H -0.34 0.21 0.11 -0.55 8.47 7.90 1c7iA1 GLN 9 HA -0.29 0.09 0.35 -0.75 4.36 3.75 1c7iA1 GLN 9 HB2 -0.41 -0.00 0.12 -0.04 2.15 1.81 1c7iA1 GLN 9 HB3 -0.37 0.07 0.10 -0.04 2.02 1.77 1c7iA1 GLN 9 HG2 -0.83 -0.06 0.03 -0.04 2.40 1.50 1c7iA1 GLN 9 HG3 -2.09 0.03 -0.22 -0.04 2.39 0.07 1c7iA1 GLN 9 HE21 -0.09 0.02 -0.02 -0.04 6.97 6.84 1c7iA1 GLN 9 HE22 -0.27 -0.04 -0.01 -0.04 7.69 7.33 1c7iA1 TYR 10 H -0.30 -0.01 -0.54 -0.55 8.29 6.90 1c7iA1 TYR 10 HA -0.32 0.20 0.93 -0.75 4.56 4.61 1c7iA1 TYR 10 HB2 -0.45 0.04 -0.09 -0.04 3.06 2.52 1c7iA1 TYR 10 HB3 -0.36 0.02 -0.04 -0.04 2.98 2.55 1c7iA1 TYR 10 HD2 0.15 0.04 -0.09 -0.04 7.15 7.21 1c7iA1 TYR 10 HE2 0.25 0.01 -0.05 -0.04 6.85 7.02 1c7iA1 GLY 11 H -0.43 0.27 -0.07 -0.55 8.43 7.65 1c7iA1 GLY 11 HA2 -0.50 0.04 0.38 -0.51 4.01 3.42 1c7iA1 GLY 11 HA3 -1.92 0.20 0.80 -0.51 4.01 2.59 1c7iA1 LYS 12 H 0.06 0.23 0.19 -0.55 8.42 8.35 1c7iA1 LYS 12 HA 0.11 0.21 0.76 -0.75 4.32 4.65 1c7iA1 LYS 12 HB2 0.19 0.05 0.13 -0.04 1.87 2.20 1c7iA1 LYS 12 HB3 0.11 0.00 -0.04 -0.04 1.79 1.83 1c7iA1 LYS 12 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 1c7iA1 LYS 12 HG3 0.02 -0.01 0.08 -0.04 1.46 1.50 1c7iA1 LYS 12 HD2 0.08 0.05 -0.04 -0.04 1.69 1.73 1c7iA1 LYS 12 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.58 1c7iA1 LYS 12 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1c7iA1 LYS 12 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 1c7iA1 VAL 13 H 0.18 0.69 0.45 -0.55 8.24 9.01 1c7iA1 VAL 13 HA 0.28 0.20 0.92 -0.75 4.13 4.78 1c7iA1 VAL 13 HB 0.36 -0.01 -0.01 -0.04 2.12 2.42 1c7iA1 VAL 13 HG13 0.53 0.01 -0.21 -0.04 0.97 1.26 1c7iA1 VAL 13 HG23 0.26 0.04 -0.02 -0.04 0.95 1.18 1c7iA1 LYS 14 H 0.20 0.52 0.31 -0.55 8.42 8.90 1c7iA1 LYS 14 HA 0.21 0.28 1.13 -0.75 4.32 5.19 1c7iA1 LYS 14 HB2 0.10 -0.09 -0.10 -0.04 1.87 1.74 1c7iA1 LYS 14 HB3 0.08 -0.09 0.16 -0.04 1.79 1.89 1c7iA1 LYS 14 HG2 0.03 0.18 -0.09 -0.04 1.46 1.54 1c7iA1 LYS 14 HG3 0.03 0.06 -0.09 -0.04 1.46 1.42 1c7iA1 LYS 14 HD2 0.08 -0.07 -0.07 -0.04 1.69 1.58 1c7iA1 LYS 14 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.59 1c7iA1 LYS 14 HE2 0.13 0.01 -0.03 -0.04 2.99 3.07 1c7iA1 LYS 14 HE3 0.10 -0.10 -0.02 -0.04 2.99 2.93 1c7iA1 GLY 15 H 0.19 0.59 0.25 -0.55 8.43 8.93 1c7iA1 GLY 15 HA2 -0.18 0.15 0.83 -0.51 4.01 4.31 1c7iA1 GLY 15 HA3 -1.14 0.03 0.47 -0.51 4.01 2.86 1c7iA1 THR 16 H -0.57 0.54 0.45 -0.55 8.28 8.14 1c7iA1 THR 16 HA -0.14 0.15 0.65 -0.75 4.39 4.29 1c7iA1 THR 16 HB -0.12 0.08 -0.10 -0.04 4.32 4.15 1c7iA1 THR 16 HG23 -0.17 0.02 -0.05 -0.04 1.22 0.98 1c7iA1 THR 17 H -0.07 0.21 0.17 -0.55 8.28 8.05 1c7iA1 THR 17 HA -0.09 0.32 1.05 -0.75 4.39 4.92 1c7iA1 THR 17 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1c7iA1 THR 17 HG23 -0.10 -0.03 -0.24 -0.04 1.22 0.81 1c7iA1 GLU 18 H -0.07 0.78 0.24 -0.55 8.60 9.00 1c7iA1 GLU 18 HA -0.04 0.12 0.92 -0.75 4.29 4.54 1c7iA1 GLU 18 HB2 -0.02 0.06 0.06 -0.04 2.09 2.15 1c7iA1 GLU 18 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1c7iA1 GLU 18 HG2 -0.04 0.04 -0.08 -0.04 2.34 2.21 1c7iA1 GLU 18 HG3 -0.06 -0.05 -0.43 -0.04 2.34 1.75 1c7iA1 ASN 19 H -0.03 0.16 0.13 -0.55 8.53 8.24 1c7iA1 ASN 19 HA -0.03 0.02 0.34 -0.75 4.76 4.34 1c7iA1 ASN 19 HB2 -0.02 0.12 -0.11 -0.04 2.88 2.84 1c7iA1 ASN 19 HB3 -0.02 0.03 0.18 -0.04 2.79 2.94 1c7iA1 ASN 19 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.93 1c7iA1 ASN 19 HD22 -0.01 0.05 -0.17 -0.04 7.74 7.57 1c7iA1 GLY 20 H -0.06 0.01 -0.30 -0.55 8.43 7.53 1c7iA1 GLY 20 HA2 -0.09 0.00 0.28 -0.51 4.01 3.69 1c7iA1 GLY 20 HA3 -0.05 0.13 0.50 -0.51 4.01 4.08 1c7iA1 VAL 21 H -0.10 0.23 -0.22 -0.55 8.24 7.60 1c7iA1 VAL 21 HA -0.10 0.23 0.94 -0.75 4.13 4.45 1c7iA1 VAL 21 HB 0.02 0.01 0.06 -0.04 2.12 2.18 1c7iA1 VAL 21 HG13 0.17 -0.02 -0.23 -0.04 0.97 0.85 1c7iA1 VAL 21 HG23 0.02 0.02 -0.21 -0.04 0.95 0.73 1c7iA1 HIS 22 H -0.13 0.78 0.29 -0.55 8.41 8.81 1c7iA1 HIS 22 HA -0.28 0.13 0.82 -0.75 4.63 4.55 1c7iA1 HIS 22 HB2 0.06 0.01 0.11 -0.04 3.26 3.41 1c7iA1 HIS 22 HB3 -0.74 0.00 0.03 -0.04 3.20 2.45 1c7iA1 HIS 22 HD2 0.18 0.16 -0.20 -0.04 6.97 7.08 1c7iA1 HIS 22 HE1 0.02 -0.03 -0.08 -0.04 7.75 7.61 1c7iA1 LYS 23 H -0.51 0.72 0.48 -0.55 8.42 8.57 1c7iA1 LYS 23 HA -0.15 0.41 1.15 -0.75 4.32 4.97 1c7iA1 LYS 23 HB2 -0.21 -0.06 0.05 -0.04 1.87 1.61 1c7iA1 LYS 23 HB3 -0.29 -0.04 -0.01 -0.04 1.79 1.40 1c7iA1 LYS 23 HG2 0.11 0.03 -0.24 -0.04 1.46 1.31 1c7iA1 LYS 23 HG3 -0.05 0.13 -0.50 -0.04 1.46 1.00 1c7iA1 LYS 23 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.51 1c7iA1 LYS 23 HD3 0.13 -0.06 -0.09 -0.04 1.68 1.62 1c7iA1 LYS 23 HE2 0.21 -0.05 -0.08 -0.04 2.99 3.02 1c7iA1 LYS 23 HE3 0.04 0.14 -0.00 -0.04 2.99 3.12 1c7iA1 TRP 24 H 0.14 0.59 0.32 -0.55 7.97 8.47 1c7iA1 TRP 24 HA 0.00 0.32 0.92 -0.75 4.62 5.10 1c7iA1 TRP 24 HB2 0.10 -0.08 0.16 -0.04 3.23 3.37 1c7iA1 TRP 24 HB3 0.17 0.02 -0.04 -0.04 3.23 3.34 1c7iA1 TRP 24 HD1 0.17 -0.04 -0.27 -0.04 7.22 7.04 1c7iA1 TRP 24 HE1 0.02 0.26 0.01 -0.04 10.20 10.45 1c7iA1 TRP 24 HE3 0.15 0.10 -0.14 -0.04 7.59 7.65 1c7iA1 TRP 24 HZ2 -0.07 -0.02 -0.13 -0.04 7.44 7.18 1c7iA1 TRP 24 HZ3 0.27 0.05 -0.19 -0.04 7.13 7.22 1c7iA1 TRP 24 HH2 0.07 0.08 -0.08 -0.04 7.19 7.23 1c7iA1 LYS 25 H 0.01 0.77 0.03 -0.55 8.42 8.68 1c7iA1 LYS 25 HA 0.04 0.08 0.94 -0.75 4.32 4.63 1c7iA1 LYS 25 HB2 -0.27 -0.03 -0.57 -0.04 1.87 0.95 1c7iA1 LYS 25 HB3 -0.40 -0.08 -0.34 -0.04 1.79 0.92 1c7iA1 LYS 25 HG2 -0.30 0.00 -0.25 -0.04 1.46 0.87 1c7iA1 LYS 25 HG3 -0.27 -0.00 -0.41 -0.04 1.46 0.74 1c7iA1 LYS 25 HD2 -0.48 0.14 -0.25 -0.04 1.69 1.07 1c7iA1 LYS 25 HD3 -1.58 -0.06 -0.17 -0.04 1.68 -0.18 1c7iA1 LYS 25 HE2 -0.10 -0.03 -0.13 -0.04 2.99 2.69 1c7iA1 LYS 25 HE3 -0.20 0.03 -0.14 -0.04 2.99 2.63 1c7iA1 GLY 26 H 0.15 0.09 0.03 -0.55 8.43 8.15 1c7iA1 GLY 26 HA2 0.03 -0.14 0.27 -0.51 4.01 3.65 1c7iA1 GLY 26 HA3 -0.07 0.28 0.46 -0.51 4.01 4.17 1c7iA1 ILE 27 H 0.12 0.54 0.09 -0.55 8.25 8.45 1c7iA1 ILE 27 HA 0.15 0.19 0.64 -0.75 4.18 4.40 1c7iA1 ILE 27 HB -0.11 -0.04 0.04 -0.04 1.89 1.74 1c7iA1 ILE 27 HG12 0.29 0.02 -0.18 -0.04 1.49 1.58 1c7iA1 ILE 27 HG13 0.18 -0.07 -0.35 -0.04 1.21 0.94 1c7iA1 ILE 27 HG23 0.37 0.04 -0.20 -0.04 0.93 1.10 1c7iA1 ILE 27 HD13 0.28 -0.01 -0.16 -0.04 0.88 0.95 1c7iA1 PRO 28 HA -0.42 0.16 0.59 -0.51 4.44 4.26 1c7iA1 PRO 28 HB2 0.12 0.01 0.02 -0.04 2.28 2.39 1c7iA1 PRO 28 HB3 -0.23 0.06 0.09 -0.04 2.02 1.90 1c7iA1 PRO 28 HG2 -0.32 0.00 0.05 -0.04 2.03 1.72 1c7iA1 PRO 28 HG3 0.11 0.04 0.03 -0.04 2.03 2.16 1c7iA1 PRO 28 HD2 0.05 0.06 0.15 -0.04 3.68 3.91 1c7iA1 PRO 28 HD3 0.01 0.30 0.31 -0.04 3.65 4.24 1c7iA1 TYR 29 H -0.40 0.34 0.28 -0.55 8.29 7.97 1c7iA1 TYR 29 HA 0.01 0.20 0.90 -0.75 4.56 4.92 1c7iA1 TYR 29 HB2 -0.17 0.01 0.06 -0.04 3.06 2.92 1c7iA1 TYR 29 HB3 -0.66 -0.01 -0.13 -0.04 2.98 2.14 1c7iA1 TYR 29 HD2 -0.10 -0.02 -0.37 -0.04 7.15 6.62 1c7iA1 TYR 29 HE2 0.00 0.04 -0.06 -0.04 6.85 6.79 1c7iA1 ALA 30 H -0.46 0.17 0.19 -0.55 8.40 7.75 1c7iA1 ALA 30 HA -0.17 0.21 0.57 -0.75 4.34 4.19 1c7iA1 ALA 30 HB3 -0.33 -0.01 -0.07 -0.04 1.41 0.96 1c7iA1 LYS 31 H -0.17 0.67 0.07 -0.55 8.42 8.43 1c7iA1 LYS 31 HA -0.24 0.02 0.54 -0.75 4.32 3.89 1c7iA1 LYS 31 HB2 -0.25 0.20 -0.06 -0.04 1.87 1.73 1c7iA1 LYS 31 HB3 -0.24 -0.07 0.04 -0.04 1.79 1.48 1c7iA1 LYS 31 HG2 -0.46 0.13 -0.20 -0.04 1.46 0.89 1c7iA1 LYS 31 HG3 -0.40 -0.09 0.05 -0.04 1.46 0.98 1c7iA1 LYS 31 HD2 -1.26 0.01 -0.05 -0.04 1.69 0.34 1c7iA1 LYS 31 HD3 -1.48 -0.06 -0.02 -0.04 1.68 0.08 1c7iA1 LYS 31 HE2 -0.40 -0.06 -0.01 -0.04 2.99 2.49 1c7iA1 LYS 31 HE3 -0.28 0.14 -0.03 -0.04 2.99 2.78 1c7iA1 PRO 32 HA -0.17 0.04 0.41 -0.51 4.44 4.21 1c7iA1 PRO 32 HB2 -0.13 -0.05 0.12 -0.04 2.28 2.19 1c7iA1 PRO 32 HB3 -0.08 -0.06 0.04 -0.04 2.02 1.87 1c7iA1 PRO 32 HG2 -0.11 0.01 0.09 -0.04 2.03 1.98 1c7iA1 PRO 32 HG3 -0.15 0.07 0.08 -0.04 2.03 1.99 1c7iA1 PRO 32 HD2 -0.22 0.04 0.22 -0.04 3.68 3.68 1c7iA1 PRO 32 HD3 -0.21 0.24 0.30 -0.04 3.65 3.93 1c7iA1 PRO 33 HA 0.14 0.18 0.41 -0.51 4.44 4.66 1c7iA1 PRO 33 HB2 0.03 -0.04 0.20 -0.04 2.28 2.43 1c7iA1 PRO 33 HB3 0.03 0.12 0.13 -0.04 2.02 2.25 1c7iA1 PRO 33 HG2 -0.05 -0.01 0.11 -0.04 2.03 2.04 1c7iA1 PRO 33 HG3 -0.05 -0.05 0.12 -0.04 2.03 2.01 1c7iA1 PRO 33 HD2 -0.11 -0.01 0.24 -0.04 3.68 3.76 1c7iA1 PRO 33 HD3 -0.13 0.21 0.19 -0.04 3.65 3.87 1c7iA1 VAL 34 H 0.08 0.62 -0.20 -0.55 8.24 8.19 1c7iA1 VAL 34 HA 0.08 0.18 0.83 -0.75 4.13 4.46 1c7iA1 VAL 34 HB 0.06 -0.06 0.02 -0.04 2.12 2.11 1c7iA1 VAL 34 HG13 -0.01 -0.03 -0.30 -0.04 0.97 0.59 1c7iA1 VAL 34 HG23 0.04 0.05 -0.11 -0.04 0.95 0.89 1c7iA1 GLY 35 H 0.13 0.10 0.12 -0.55 8.43 8.24 1c7iA1 GLY 35 HA2 0.18 0.27 0.41 -0.51 4.01 4.36 1c7iA1 GLY 35 HA3 0.21 -0.04 0.45 -0.51 4.01 4.12 1c7iA1 GLN 36 H 0.20 0.10 0.25 -0.55 8.47 8.48 1c7iA1 GLN 36 HA -0.33 0.07 0.42 -0.75 4.36 3.77 1c7iA1 GLN 36 HB2 -0.62 0.02 0.09 -0.04 2.15 1.60 1c7iA1 GLN 36 HB3 -0.66 0.02 0.11 -0.04 2.02 1.45 1c7iA1 GLN 36 HG2 -0.18 0.01 0.06 -0.04 2.40 2.25 1c7iA1 GLN 36 HG3 0.01 -0.05 0.14 -0.04 2.39 2.45 1c7iA1 GLN 36 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.88 1c7iA1 GLN 36 HE22 -0.09 -0.01 0.01 -0.04 7.69 7.56 1c7iA1 TRP 37 H 0.50 0.46 -0.46 -0.55 7.97 7.92 1c7iA1 TRP 37 HA 0.07 0.17 0.65 -0.75 4.62 4.75 1c7iA1 TRP 37 HB2 0.01 0.09 0.05 -0.04 3.23 3.34 1c7iA1 TRP 37 HB3 0.01 0.01 0.05 -0.04 3.23 3.26 1c7iA1 TRP 37 HD1 0.02 0.07 -0.03 -0.04 7.22 7.24 1c7iA1 TRP 37 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 1c7iA1 TRP 37 HE3 0.01 0.14 0.06 -0.04 7.59 7.76 1c7iA1 TRP 37 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 1c7iA1 TRP 37 HZ3 0.00 -0.07 0.02 -0.04 7.13 7.05 1c7iA1 TRP 37 HH2 0.00 -0.04 -0.01 -0.04 7.19 7.10 1c7iA1 ARG 38 H 0.30 0.46 -0.54 -0.55 8.46 8.12 1c7iA1 ARG 38 HA -0.02 0.09 0.46 -0.75 4.34 4.11 1c7iA1 ARG 38 HB2 0.07 -0.13 -0.01 -0.04 1.90 1.80 1c7iA1 ARG 38 HB3 0.17 0.10 0.04 -0.04 1.80 2.07 1c7iA1 ARG 38 HG2 -1.60 -0.00 -0.12 -0.04 1.67 -0.10 1c7iA1 ARG 38 HG3 -0.39 -0.05 0.09 -0.04 1.67 1.28 1c7iA1 ARG 38 HD2 -0.01 0.26 0.06 -0.04 3.22 3.49 1c7iA1 ARG 38 HD3 -0.26 -0.08 0.00 -0.04 3.22 2.84 1c7iA1 PHE 39 H -0.25 0.18 0.20 -0.55 8.34 7.92 1c7iA1 PHE 39 HA -0.02 0.03 0.34 -0.75 4.62 4.22 1c7iA1 PHE 39 HB2 -0.16 0.31 0.05 -0.04 3.15 3.31 1c7iA1 PHE 39 HB3 -0.41 -0.14 0.17 -0.04 3.06 2.64 1c7iA1 PHE 39 HD2 -0.29 0.08 -0.14 -0.04 7.28 6.89 1c7iA1 PHE 39 HE2 -0.20 0.16 0.01 -0.04 7.38 7.31 1c7iA1 PHE 39 HZ -0.09 -0.07 -0.04 -0.04 7.32 7.08 1c7iA1 LYS 40 H 0.17 0.32 -0.39 -0.55 8.42 7.98 1c7iA1 LYS 40 HA 0.21 0.06 0.92 -0.75 4.32 4.77 1c7iA1 LYS 40 HB2 0.17 0.11 -0.08 -0.04 1.87 2.03 1c7iA1 LYS 40 HB3 0.12 0.00 0.02 -0.04 1.79 1.89 1c7iA1 LYS 40 HG2 0.17 0.05 -0.12 -0.04 1.46 1.52 1c7iA1 LYS 40 HG3 0.28 0.11 -0.43 -0.04 1.46 1.38 1c7iA1 LYS 40 HD2 -0.30 0.20 0.12 -0.04 1.69 1.67 1c7iA1 LYS 40 HD3 -0.17 -0.07 -0.02 -0.04 1.68 1.38 1c7iA1 LYS 40 HE2 -0.35 -0.10 -0.00 -0.04 2.99 2.50 1c7iA1 LYS 40 HE3 -0.13 -0.05 -0.05 -0.04 2.99 2.72 1c7iA1 ALA 41 H 0.13 0.10 0.10 -0.55 8.40 8.17 1c7iA1 ALA 41 HA 0.10 0.01 0.36 -0.75 4.34 4.06 1c7iA1 ALA 41 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 1c7iA1 PRO 42 HA 0.06 0.07 0.53 -0.51 4.44 4.59 1c7iA1 PRO 42 HB2 0.04 0.07 -0.01 -0.04 2.28 2.34 1c7iA1 PRO 42 HB3 0.04 -0.04 0.10 -0.04 2.02 2.07 1c7iA1 PRO 42 HG2 0.11 0.06 0.06 -0.04 2.03 2.21 1c7iA1 PRO 42 HG3 0.12 0.05 -0.18 -0.04 2.03 1.98 1c7iA1 PRO 42 HD2 0.09 0.04 0.16 -0.04 3.68 3.93 1c7iA1 PRO 42 HD3 0.08 0.08 0.12 -0.04 3.65 3.90 1c7iA1 GLU 43 H 0.03 0.11 0.23 -0.55 8.60 8.42 1c7iA1 GLU 43 HA 0.08 0.21 0.84 -0.75 4.29 4.66 1c7iA1 GLU 43 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.03 1c7iA1 GLU 43 HB3 0.06 0.03 0.10 -0.04 1.99 2.14 1c7iA1 GLU 43 HG2 0.23 0.14 -0.13 -0.04 2.34 2.54 1c7iA1 GLU 43 HG3 0.34 -0.07 -0.03 -0.04 2.34 2.55 1c7iA1 PRO 44 HA -0.10 0.19 0.39 -0.51 4.44 4.41 1c7iA1 PRO 44 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 1c7iA1 PRO 44 HB3 0.12 0.07 0.04 -0.04 2.02 2.21 1c7iA1 PRO 44 HG2 0.11 -0.00 0.05 -0.04 2.03 2.15 1c7iA1 PRO 44 HG3 0.14 0.08 0.05 -0.04 2.03 2.26 1c7iA1 PRO 44 HD2 0.04 0.05 0.16 -0.04 3.68 3.89 1c7iA1 PRO 44 HD3 0.07 0.15 0.22 -0.04 3.65 4.05 1c7iA1 PRO 45 HA -0.20 0.01 0.39 -0.51 4.44 4.13 1c7iA1 PRO 45 HB2 -0.02 0.08 -0.13 -0.04 2.28 2.17 1c7iA1 PRO 45 HB3 -0.20 0.13 -0.36 -0.04 2.02 1.55 1c7iA1 PRO 45 HG2 -0.69 0.03 -0.22 -0.04 2.03 1.11 1c7iA1 PRO 45 HG3 -0.19 0.10 -0.35 -0.04 2.03 1.55 1c7iA1 PRO 45 HD2 -1.44 0.08 -0.00 -0.04 3.68 2.27 1c7iA1 PRO 45 HD3 -0.33 0.20 -0.46 -0.04 3.65 3.01 1c7iA1 GLU 46 H -0.08 0.04 0.09 -0.55 8.60 8.11 1c7iA1 GLU 46 HA -0.02 0.02 0.44 -0.75 4.29 3.98 1c7iA1 GLU 46 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1c7iA1 GLU 46 HB3 0.02 0.04 0.06 -0.04 1.99 2.08 1c7iA1 GLU 46 HG2 -0.11 -0.02 0.09 -0.04 2.34 2.25 1c7iA1 GLU 46 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.25 1c7iA1 VAL 47 H 0.04 0.01 0.17 -0.55 8.24 7.91 1c7iA1 VAL 47 HA -0.06 0.21 0.51 -0.75 4.13 4.03 1c7iA1 VAL 47 HB -0.12 0.08 0.04 -0.04 2.12 2.08 1c7iA1 VAL 47 HG13 0.06 -0.01 0.11 -0.04 0.97 1.09 1c7iA1 VAL 47 HG23 0.01 -0.05 -0.03 -0.04 0.95 0.85 1c7iA1 TRP 48 H -0.52 0.82 0.41 -0.55 7.97 8.13 1c7iA1 TRP 48 HA 0.03 0.05 0.82 -0.75 4.62 4.77 1c7iA1 TRP 48 HB2 0.04 -0.17 0.05 -0.04 3.23 3.11 1c7iA1 TRP 48 HB3 0.04 0.10 -0.08 -0.04 3.23 3.25 1c7iA1 TRP 48 HD1 0.06 -0.08 -0.34 -0.04 7.22 6.82 1c7iA1 TRP 48 HE1 0.09 0.53 -0.14 -0.04 10.20 10.65 1c7iA1 TRP 48 HE3 0.05 0.16 -0.08 -0.04 7.59 7.68 1c7iA1 TRP 48 HZ2 0.19 0.05 -0.29 -0.04 7.44 7.34 1c7iA1 TRP 48 HZ3 0.06 0.03 -0.13 -0.04 7.13 7.04 1c7iA1 TRP 48 HH2 0.27 0.08 -0.09 -0.04 7.19 7.41 1c7iA1 GLU 49 H 0.17 0.09 0.14 -0.55 8.60 8.45 1c7iA1 GLU 49 HA 0.00 0.27 1.04 -0.75 4.29 4.86 1c7iA1 GLU 49 HB2 0.04 -0.00 0.12 -0.04 2.09 2.21 1c7iA1 GLU 49 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 1c7iA1 GLU 49 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 1c7iA1 GLU 49 HG3 0.07 -0.02 0.02 -0.04 2.34 2.37 1c7iA1 ASP 50 H 0.29 -0.03 -0.08 -0.55 8.40 8.04 1c7iA1 ASP 50 HA 0.12 0.14 0.58 -0.75 4.63 4.72 1c7iA1 ASP 50 HB2 0.10 -0.09 0.17 -0.04 2.71 2.84 1c7iA1 ASP 50 HB3 0.10 0.00 0.08 -0.04 2.70 2.84 1c7iA1 VAL 51 H 0.12 0.15 0.03 -0.55 8.24 7.99 1c7iA1 VAL 51 HA 0.24 0.27 0.84 -0.75 4.13 4.72 1c7iA1 VAL 51 HB 0.09 -0.07 0.09 -0.04 2.12 2.19 1c7iA1 VAL 51 HG13 0.10 0.00 -0.28 -0.04 0.97 0.75 1c7iA1 VAL 51 HG23 0.11 -0.00 -0.19 -0.04 0.95 0.82 1c7iA1 LEU 52 H 0.25 0.60 0.09 -0.55 8.37 8.75 1c7iA1 LEU 52 HA -0.12 -0.03 0.50 -0.75 4.35 3.95 1c7iA1 LEU 52 HB2 -0.83 -0.02 0.06 -0.04 1.64 0.80 1c7iA1 LEU 52 HB3 -0.04 0.09 0.17 -0.04 1.64 1.81 1c7iA1 LEU 52 HG -0.14 0.05 -0.36 -0.04 1.64 1.16 1c7iA1 LEU 52 HD13 -0.31 -0.04 0.05 -0.04 0.93 0.59 1c7iA1 LEU 52 HD23 -0.63 0.02 -0.02 -0.04 0.89 0.22 1c7iA1 ASP 53 H -0.05 0.11 0.22 -0.55 8.40 8.14 1c7iA1 ASP 53 HA 0.03 0.14 0.67 -0.75 4.63 4.71 1c7iA1 ASP 53 HB2 -0.01 0.03 0.16 -0.04 2.71 2.85 1c7iA1 ASP 53 HB3 -0.04 -0.03 0.27 -0.04 2.70 2.87 1c7iA1 ALA 54 H 0.09 0.52 0.28 -0.55 8.40 8.74 1c7iA1 ALA 54 HA 0.03 0.34 0.82 -0.75 4.34 4.78 1c7iA1 ALA 54 HB3 0.28 -0.02 -0.03 -0.04 1.41 1.59 1c7iA1 THR 55 H -0.05 0.18 -0.28 -0.55 8.28 7.59 1c7iA1 THR 55 HA -0.12 0.21 1.00 -0.75 4.39 4.73 1c7iA1 THR 55 HB -0.09 -0.04 0.10 -0.04 4.32 4.24 1c7iA1 THR 55 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.97 1c7iA1 VAL 56 H -0.10 0.30 0.02 -0.55 8.24 7.91 1c7iA1 VAL 56 HA -0.19 0.13 0.86 -0.75 4.13 4.18 1c7iA1 VAL 56 HB -0.09 0.03 0.00 -0.04 2.12 2.03 1c7iA1 VAL 56 HG13 -0.06 0.06 -0.06 -0.04 0.97 0.87 1c7iA1 VAL 56 HG23 -0.07 -0.02 -0.21 -0.04 0.95 0.61 1c7iA1 TYR 57 H -0.12 0.09 0.03 -0.55 8.29 7.73 1c7iA1 TYR 57 HA -0.06 -0.06 0.30 -0.75 4.56 3.98 1c7iA1 TYR 57 HB2 -0.01 -0.03 0.04 -0.04 3.06 3.02 1c7iA1 TYR 57 HB3 -0.01 0.13 -0.04 -0.04 2.98 3.01 1c7iA1 TYR 57 HD2 0.04 -0.04 -0.04 -0.04 7.15 7.07 1c7iA1 TYR 57 HE2 0.08 -0.00 -0.08 -0.04 6.85 6.81 1c7iA1 GLY 58 H -0.05 -0.03 0.07 -0.55 8.43 7.87 1c7iA1 GLY 58 HA2 -0.44 0.13 0.47 -0.51 4.01 3.65 1c7iA1 GLY 58 HA3 -0.93 0.03 0.25 -0.51 4.01 2.85 1c7iA1 PRO 59 HA -0.09 0.08 0.38 -0.51 4.44 4.30 1c7iA1 PRO 59 HB2 -0.04 0.18 -0.17 -0.04 2.28 2.21 1c7iA1 PRO 59 HB3 -0.07 -0.09 -0.32 -0.04 2.02 1.50 1c7iA1 PRO 59 HG2 -0.06 0.01 -0.01 -0.04 2.03 1.93 1c7iA1 PRO 59 HG3 -0.10 -0.03 -0.04 -0.04 2.03 1.82 1c7iA1 PRO 59 HD2 -0.16 0.20 0.13 -0.04 3.68 3.81 1c7iA1 PRO 59 HD3 -0.33 0.08 0.15 -0.04 3.65 3.51 1c7iA1 VAL 60 H -0.09 0.56 0.27 -0.55 8.24 8.43 1c7iA1 VAL 60 HA -0.04 0.13 0.81 -0.75 4.13 4.28 1c7iA1 VAL 60 HB -0.09 0.00 0.06 -0.04 2.12 2.05 1c7iA1 VAL 60 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.70 1c7iA1 VAL 60 HG23 -0.14 0.07 -0.22 -0.04 0.95 0.62 1c7iA1 CYS 61 H -0.07 0.10 0.08 -0.55 8.50 8.06 1c7iA1 CYS 61 HA -0.18 0.19 0.30 -0.75 4.58 4.14 1c7iA1 CYS 61 HB2 -0.08 0.02 -0.00 -0.04 2.97 2.86 1c7iA1 CYS 61 HB3 -0.07 0.04 0.01 -0.04 2.97 2.90 1c7iA1 PRO 62 HA -0.08 0.03 0.41 -0.51 4.44 4.28 1c7iA1 PRO 62 HB2 0.01 0.02 -0.11 -0.04 2.28 2.17 1c7iA1 PRO 62 HB3 -0.11 -0.02 -0.03 -0.04 2.02 1.82 1c7iA1 PRO 62 HG2 -1.45 0.05 0.03 -0.04 2.03 0.61 1c7iA1 PRO 62 HG3 -0.62 -0.07 -0.04 -0.04 2.03 1.25 1c7iA1 PRO 62 HD2 -0.49 0.13 -0.04 -0.04 3.68 3.24 1c7iA1 PRO 62 HD3 -0.27 -0.02 -0.25 -0.04 3.65 3.06 1c7iA1 GLN 63 H -0.00 0.24 0.20 -0.55 8.47 8.35 1c7iA1 GLN 63 HA 0.10 0.07 0.56 -0.75 4.36 4.35 1c7iA1 GLN 63 HB2 0.00 0.02 0.23 -0.04 2.15 2.37 1c7iA1 GLN 63 HB3 0.02 0.18 -0.10 -0.04 2.02 2.08 1c7iA1 GLN 63 HG2 -0.04 0.04 -0.06 -0.04 2.40 2.29 1c7iA1 GLN 63 HG3 -0.03 0.01 -0.14 -0.04 2.39 2.18 1c7iA1 GLN 63 HE21 -0.08 0.37 0.01 -0.04 6.97 7.23 1c7iA1 GLN 63 HE22 -0.07 0.45 -0.08 -0.04 7.69 7.95 1c7iA1 PRO 64 HA 0.04 0.10 0.56 -0.51 4.44 4.63 1c7iA1 PRO 64 HB2 0.08 -0.06 0.08 -0.04 2.28 2.34 1c7iA1 PRO 64 HB3 0.09 0.09 0.14 -0.04 2.02 2.29 1c7iA1 PRO 64 HG2 0.14 -0.06 0.08 -0.04 2.03 2.16 1c7iA1 PRO 64 HG3 0.30 0.09 0.08 -0.04 2.03 2.46 1c7iA1 PRO 64 HD2 0.19 0.26 0.27 -0.04 3.68 4.36 1c7iA1 PRO 64 HD3 0.15 0.13 0.15 -0.04 3.65 4.04 1c7iA1 SER 65 H 0.01 0.18 0.15 -0.55 8.46 8.25 1c7iA1 SER 65 HA -0.02 0.13 0.51 -0.75 4.49 4.36 1c7iA1 SER 65 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 1c7iA1 SER 65 HB3 -0.01 -0.05 0.16 -0.04 3.93 3.99 1c7iA1 ASP 66 H 0.02 0.11 -0.62 -0.55 8.40 7.35 1c7iA1 ASP 66 HA 0.01 0.09 0.27 -0.75 4.63 4.25 1c7iA1 ASP 66 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.66 1c7iA1 ASP 66 HB3 0.01 0.06 -0.05 -0.04 2.70 2.69 1c7iA1 LEU 67 H -0.03 0.09 -0.19 -0.55 8.37 7.69 1c7iA1 LEU 67 HA 0.01 0.27 0.81 -0.75 4.35 4.68 1c7iA1 LEU 67 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.62 1c7iA1 LEU 67 HB3 -0.04 -0.05 0.09 -0.04 1.64 1.60 1c7iA1 LEU 67 HG 0.01 -0.01 -0.22 -0.04 1.64 1.38 1c7iA1 LEU 67 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1c7iA1 LEU 67 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1c7iA1 LEU 68 H -0.01 0.11 -0.04 -0.55 8.37 7.87 1c7iA1 LEU 68 HA 0.15 0.02 0.38 -0.75 4.35 4.15 1c7iA1 LEU 68 HB2 -0.05 -0.00 0.09 -0.04 1.64 1.64 1c7iA1 LEU 68 HB3 -0.14 0.06 -0.01 -0.04 1.64 1.52 1c7iA1 LEU 68 HG -0.05 -0.04 0.03 -0.04 1.64 1.54 1c7iA1 LEU 68 HD13 -0.14 0.04 -0.08 -0.04 0.93 0.72 1c7iA1 LEU 68 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.69 1c7iA1 SER 69 H 0.00 0.41 -0.17 -0.55 8.46 8.16 1c7iA1 SER 69 HA 0.01 0.06 0.31 -0.75 4.49 4.12 1c7iA1 SER 69 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1c7iA1 SER 69 HB3 -0.01 -0.09 0.08 -0.04 3.93 3.87 1c7iA1 LEU 70 H 0.03 0.19 -0.77 -0.55 8.37 7.27 1c7iA1 LEU 70 HA 0.00 0.21 0.92 -0.75 4.35 4.73 1c7iA1 LEU 70 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1c7iA1 LEU 70 HB3 0.00 -0.03 0.00 -0.04 1.64 1.58 1c7iA1 LEU 70 HG 0.00 0.04 -0.12 -0.04 1.64 1.53 1c7iA1 LEU 70 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1c7iA1 LEU 70 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 1c7iA1 SER 71 H 0.03 0.44 0.18 -0.55 8.46 8.57 1c7iA1 SER 71 HA -0.13 0.05 0.51 -0.75 4.49 4.17 1c7iA1 SER 71 HB2 -0.07 -0.00 0.07 -0.04 3.95 3.91 1c7iA1 SER 71 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1c7iA1 TYR 72 H 0.20 0.56 -0.02 -0.55 8.29 8.48 1c7iA1 TYR 72 HA -0.07 0.13 0.92 -0.75 4.56 4.78 1c7iA1 TYR 72 HB2 -0.05 0.07 -0.16 -0.04 3.06 2.88 1c7iA1 TYR 72 HB3 -0.05 -0.09 -0.09 -0.04 2.98 2.71 1c7iA1 TYR 72 HD2 -0.07 0.03 0.03 -0.04 7.15 7.11 1c7iA1 TYR 72 HE2 -0.10 -0.01 -0.08 -0.04 6.85 6.62 1c7iA1 LYS 73 H 0.05 0.16 0.10 -0.55 8.42 8.17 1c7iA1 LYS 73 HA 0.02 0.26 0.77 -0.75 4.32 4.62 1c7iA1 LYS 73 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 1c7iA1 LYS 73 HB3 -0.01 0.04 0.06 -0.04 1.79 1.83 1c7iA1 LYS 73 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 1c7iA1 LYS 73 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1c7iA1 LYS 73 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1c7iA1 LYS 73 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 1c7iA1 LYS 73 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1c7iA1 LYS 73 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1c7iA1 GLU 74 H 0.12 0.08 -0.26 -0.55 8.60 7.99 1c7iA1 GLU 74 HA 0.01 0.15 0.72 -0.75 4.29 4.41 1c7iA1 GLU 74 HB2 0.06 -0.03 0.06 -0.04 2.09 2.14 1c7iA1 GLU 74 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 1c7iA1 GLU 74 HG2 0.01 0.06 -0.16 -0.04 2.34 2.21 1c7iA1 GLU 74 HG3 0.02 -0.13 -0.62 -0.04 2.34 1.57 1c7iA1 LEU 75 H -0.03 0.14 -0.03 -0.55 8.37 7.91 1c7iA1 LEU 75 HA -0.19 0.04 0.25 -0.75 4.35 3.69 1c7iA1 LEU 75 HB2 -0.05 -0.03 0.09 -0.04 1.64 1.61 1c7iA1 LEU 75 HB3 -0.09 0.03 -0.02 -0.04 1.64 1.52 1c7iA1 LEU 75 HG -0.12 0.06 -0.05 -0.04 1.64 1.49 1c7iA1 LEU 75 HD13 -0.04 -0.00 -0.18 -0.04 0.93 0.66 1c7iA1 LEU 75 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.76 1c7iA1 PRO 76 HA -0.18 0.08 0.50 -0.51 4.44 4.34 1c7iA1 PRO 76 HB2 -0.28 0.10 0.00 -0.04 2.28 2.07 1c7iA1 PRO 76 HB3 -0.50 0.04 0.07 -0.04 2.02 1.59 1c7iA1 PRO 76 HG2 -0.44 0.02 -0.09 -0.04 2.03 1.48 1c7iA1 PRO 76 HG3 -1.28 -0.03 -0.03 -0.04 2.03 0.66 1c7iA1 PRO 76 HD2 -0.51 -0.03 0.13 -0.04 3.68 3.23 1c7iA1 PRO 76 HD3 -1.30 0.16 0.13 -0.04 3.65 2.60 1c7iA1 ARG 77 H -0.11 0.12 0.11 -0.55 8.46 8.03 1c7iA1 ARG 77 HA -0.09 0.07 0.52 -0.75 4.34 4.08 1c7iA1 ARG 77 HB2 -0.07 0.05 0.02 -0.04 1.90 1.85 1c7iA1 ARG 77 HB3 -0.07 0.01 0.08 -0.04 1.80 1.78 1c7iA1 ARG 77 HG2 -0.07 -0.02 0.07 -0.04 1.67 1.61 1c7iA1 ARG 77 HG3 -0.08 -0.04 -0.04 -0.04 1.67 1.46 1c7iA1 ARG 77 HD2 -0.07 -0.00 -0.06 -0.04 3.22 3.05 1c7iA1 ARG 77 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 1c7iA1 GLN 78 H -0.08 0.13 0.19 -0.55 8.47 8.16 1c7iA1 GLN 78 HA -0.10 0.34 0.94 -0.75 4.36 4.78 1c7iA1 GLN 78 HB2 -0.07 -0.08 0.04 -0.04 2.15 2.00 1c7iA1 GLN 78 HB3 -0.09 -0.06 -0.10 -0.04 2.02 1.73 1c7iA1 GLN 78 HG2 -0.10 0.12 -0.25 -0.04 2.40 2.13 1c7iA1 GLN 78 HG3 -0.11 0.09 -0.25 -0.04 2.39 2.09 1c7iA1 GLN 78 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 1c7iA1 GLN 78 HE22 -0.08 0.07 -0.06 -0.04 7.69 7.59 1c7iA1 SER 79 H -0.12 0.75 0.10 -0.55 8.46 8.65 1c7iA1 SER 79 HA -0.10 -0.05 0.40 -0.75 4.49 3.99 1c7iA1 SER 79 HB2 -0.06 0.22 0.01 -0.04 3.95 4.08 1c7iA1 SER 79 HB3 -0.05 0.19 -0.24 -0.04 3.93 3.79 1c7iA1 GLU 80 H -0.14 0.13 0.10 -0.55 8.60 8.14 1c7iA1 GLU 80 HA -0.33 0.07 0.38 -0.75 4.29 3.66 1c7iA1 GLU 80 HB2 -0.08 -0.05 -0.01 -0.04 2.09 1.91 1c7iA1 GLU 80 HB3 -0.12 0.20 0.00 -0.04 1.99 2.04 1c7iA1 GLU 80 HG2 -0.72 0.03 0.07 -0.04 2.34 1.68 1c7iA1 GLU 80 HG3 -0.19 -0.12 0.11 -0.04 2.34 2.09 1c7iA1 ASP 81 H -0.06 -0.03 -0.59 -0.55 8.40 7.16 1c7iA1 ASP 81 HA -0.05 0.06 0.48 -0.75 4.63 4.36 1c7iA1 ASP 81 HB2 -0.02 -0.05 0.01 -0.04 2.71 2.61 1c7iA1 ASP 81 HB3 0.01 -0.00 0.08 -0.04 2.70 2.75 1c7iA1 CYS 82 H -0.05 0.27 -0.07 -0.55 8.50 8.10 1c7iA1 CYS 82 HA 0.24 0.28 0.64 -0.75 4.58 4.99 1c7iA1 CYS 82 HB2 0.03 -0.09 -0.08 -0.04 2.97 2.80 1c7iA1 CYS 82 HB3 -0.03 0.21 -0.70 -0.04 2.97 2.41 1c7iA1 LEU 83 H -0.22 0.06 -0.02 -0.55 8.37 7.63 1c7iA1 LEU 83 HA -0.06 0.17 0.54 -0.75 4.35 4.24 1c7iA1 LEU 83 HB2 -0.58 0.03 0.09 -0.04 1.64 1.14 1c7iA1 LEU 83 HB3 -1.20 0.04 0.02 -0.04 1.64 0.47 1c7iA1 LEU 83 HG -0.18 -0.07 0.02 -0.04 1.64 1.37 1c7iA1 LEU 83 HD13 -0.22 0.05 -0.02 -0.04 0.93 0.70 1c7iA1 LEU 83 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.72 1c7iA1 TYR 84 H 0.26 0.37 0.33 -0.55 8.29 8.69 1c7iA1 TYR 84 HA 0.07 0.30 0.87 -0.75 4.56 5.05 1c7iA1 TYR 84 HB2 0.05 -0.08 -0.10 -0.04 3.06 2.89 1c7iA1 TYR 84 HB3 0.02 -0.05 -0.19 -0.04 2.98 2.72 1c7iA1 TYR 84 HD2 -0.04 0.13 -0.73 -0.04 7.15 6.47 1c7iA1 TYR 84 HE2 -0.10 0.07 -0.33 -0.04 6.85 6.45 1c7iA1 VAL 85 H 0.01 0.65 0.30 -0.55 8.24 8.65 1c7iA1 VAL 85 HA 0.01 0.24 1.12 -0.75 4.13 4.75 1c7iA1 VAL 85 HB -0.31 0.06 0.07 -0.04 2.12 1.91 1c7iA1 VAL 85 HG13 -0.48 -0.00 -0.10 -0.04 0.97 0.34 1c7iA1 VAL 85 HG23 -1.13 0.03 -0.11 -0.04 0.95 -0.30 1c7iA1 ASN 86 H 0.08 0.63 0.41 -0.55 8.53 9.11 1c7iA1 ASN 86 HA 0.07 0.25 1.02 -0.75 4.76 5.34 1c7iA1 ASN 86 HB2 0.30 -0.05 0.04 -0.04 2.88 3.13 1c7iA1 ASN 86 HB3 0.11 0.06 0.08 -0.04 2.79 2.99 1c7iA1 ASN 86 HD21 0.14 -0.06 -0.31 -0.04 7.03 6.77 1c7iA1 ASN 86 HD22 0.25 0.02 -0.27 -0.04 7.74 7.70 1c7iA1 VAL 87 H 0.06 0.69 0.38 -0.55 8.24 8.82 1c7iA1 VAL 87 HA 0.19 0.32 1.21 -0.75 4.13 5.09 1c7iA1 VAL 87 HB 0.23 -0.06 0.08 -0.04 2.12 2.33 1c7iA1 VAL 87 HG13 0.10 0.01 -0.20 -0.04 0.97 0.84 1c7iA1 VAL 87 HG23 -0.30 -0.01 -0.23 -0.04 0.95 0.38 1c7iA1 PHE 88 H 0.46 0.72 0.37 -0.55 8.34 9.34 1c7iA1 PHE 88 HA 0.23 0.27 1.04 -0.75 4.62 5.42 1c7iA1 PHE 88 HB2 0.17 0.01 0.19 -0.04 3.15 3.48 1c7iA1 PHE 88 HB3 0.13 0.01 -0.13 -0.04 3.06 3.02 1c7iA1 PHE 88 HD2 0.15 0.21 -0.09 -0.04 7.28 7.50 1c7iA1 PHE 88 HE2 0.16 0.04 -0.09 -0.04 7.38 7.45 1c7iA1 PHE 88 HZ 0.27 0.04 -0.06 -0.04 7.32 7.53 1c7iA1 ALA 89 H 0.35 0.72 0.29 -0.55 8.40 9.22 1c7iA1 ALA 89 HA 0.27 0.26 1.02 -0.75 4.34 5.14 1c7iA1 ALA 89 HB3 0.49 0.01 -0.03 -0.04 1.41 1.84 1c7iA1 PRO 90 HA 0.01 0.10 0.62 -0.51 4.44 4.67 1c7iA1 PRO 90 HB2 0.04 0.02 -0.06 -0.04 2.28 2.24 1c7iA1 PRO 90 HB3 0.05 0.05 -0.09 -0.04 2.02 1.99 1c7iA1 PRO 90 HG2 0.10 0.01 0.00 -0.04 2.03 2.10 1c7iA1 PRO 90 HG3 0.07 0.04 -0.07 -0.04 2.03 2.03 1c7iA1 PRO 90 HD2 0.17 0.08 0.06 -0.04 3.68 3.94 1c7iA1 PRO 90 HD3 0.13 0.34 0.11 -0.04 3.65 4.19 1c7iA1 ASP 91 H -0.12 0.65 0.21 -0.55 8.40 8.59 1c7iA1 ASP 91 HA -0.04 0.08 0.44 -0.75 4.63 4.36 1c7iA1 ASP 91 HB2 -0.37 -0.13 -0.11 -0.04 2.71 2.05 1c7iA1 ASP 91 HB3 -0.09 -0.03 0.21 -0.04 2.70 2.75 1c7iA1 THR 92 H 0.15 0.50 0.28 -0.55 8.28 8.65 1c7iA1 THR 92 HA 0.05 0.10 0.82 -0.75 4.39 4.62 1c7iA1 THR 92 HB 0.08 0.19 -0.01 -0.04 4.32 4.53 1c7iA1 THR 92 HG23 0.04 -0.14 0.06 -0.04 1.22 1.13 1c7iA1 PRO 93 HA 0.06 0.09 0.50 -0.51 4.44 4.58 1c7iA1 PRO 93 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 1c7iA1 PRO 93 HB3 0.04 -0.01 0.08 -0.04 2.02 2.08 1c7iA1 PRO 93 HG2 0.03 -0.00 0.07 -0.04 2.03 2.08 1c7iA1 PRO 93 HG3 0.04 0.03 0.01 -0.04 2.03 2.07 1c7iA1 PRO 93 HD2 0.04 0.08 0.22 -0.04 3.68 3.97 1c7iA1 PRO 93 HD3 0.04 0.16 0.16 -0.04 3.65 3.98 1c7iA1 SER 94 H 0.04 0.03 -0.11 -0.55 8.46 7.87 1c7iA1 SER 94 HA 0.03 -0.08 0.37 -0.75 4.49 4.06 1c7iA1 SER 94 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 1c7iA1 SER 94 HB3 0.03 0.15 0.00 -0.04 3.93 4.07 1c7iA1 GLN 95 H 0.03 -0.02 0.16 -0.55 8.47 8.10 1c7iA1 GLN 95 HA 0.05 0.27 0.79 -0.75 4.36 4.71 1c7iA1 GLN 95 HB2 0.02 -0.07 0.06 -0.04 2.15 2.12 1c7iA1 GLN 95 HB3 0.02 -0.08 0.15 -0.04 2.02 2.07 1c7iA1 GLN 95 HG2 0.03 0.15 -0.02 -0.04 2.40 2.52 1c7iA1 GLN 95 HG3 0.01 -0.09 0.04 -0.04 2.39 2.31 1c7iA1 GLN 95 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 1c7iA1 GLN 95 HE22 0.05 0.20 -0.14 -0.04 7.69 7.77 1c7iA1 ASN 96 H 0.03 0.10 -0.06 -0.55 8.53 8.04 1c7iA1 ASN 96 HA 0.02 0.01 -0.23 -0.75 4.76 3.81 1c7iA1 ASN 96 HB2 0.01 0.01 -0.29 -0.04 2.88 2.57 1c7iA1 ASN 96 HB3 0.01 -0.01 0.16 -0.04 2.79 2.91 1c7iA1 ASN 96 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1c7iA1 ASN 96 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 1c7iA1 LEU 97 H 0.05 0.51 0.03 -0.55 8.37 8.42 1c7iA1 LEU 97 HA 0.03 0.14 0.52 -0.75 4.35 4.29 1c7iA1 LEU 97 HB2 0.08 -0.10 -0.01 -0.04 1.64 1.57 1c7iA1 LEU 97 HB3 0.06 0.10 0.06 -0.04 1.64 1.82 1c7iA1 LEU 97 HG 0.07 0.07 -0.12 -0.04 1.64 1.62 1c7iA1 LEU 97 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.84 1c7iA1 LEU 97 HD23 0.04 0.03 -0.09 -0.04 0.89 0.84 1c7iA1 PRO 98 HA 0.01 0.14 0.58 -0.51 4.44 4.65 1c7iA1 PRO 98 HB2 -0.02 -0.08 -0.04 -0.04 2.28 2.11 1c7iA1 PRO 98 HB3 -0.03 0.21 0.03 -0.04 2.02 2.18 1c7iA1 PRO 98 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1c7iA1 PRO 98 HG3 -0.02 0.06 0.15 -0.04 2.03 2.18 1c7iA1 PRO 98 HD2 0.01 0.23 0.33 -0.04 3.68 4.21 1c7iA1 PRO 98 HD3 0.01 0.12 0.31 -0.04 3.65 4.05 1c7iA1 VAL 99 H 0.02 0.65 0.41 -0.55 8.24 8.76 1c7iA1 VAL 99 HA 0.07 0.19 1.08 -0.75 4.13 4.71 1c7iA1 VAL 99 HB 0.07 -0.01 0.09 -0.04 2.12 2.23 1c7iA1 VAL 99 HG13 0.12 -0.03 -0.23 -0.04 0.97 0.79 1c7iA1 VAL 99 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 1c7iA1 MET 100 H 0.09 0.78 0.32 -0.55 8.47 9.12 1c7iA1 MET 100 HA 0.02 0.33 1.05 -0.75 4.52 5.16 1c7iA1 MET 100 HB2 -0.04 -0.00 0.16 -0.04 2.15 2.22 1c7iA1 MET 100 HB3 -0.56 -0.07 -0.05 -0.04 2.03 1.31 1c7iA1 MET 100 HG2 -0.19 0.04 -0.14 -0.04 2.63 2.30 1c7iA1 MET 100 HG3 -0.08 0.03 -0.26 -0.04 2.56 2.21 1c7iA1 MET 100 HE3 -0.55 0.01 -0.20 -0.04 2.10 1.32 1c7iA1 VAL 101 H 0.24 0.69 0.33 -0.55 8.24 8.95 1c7iA1 VAL 101 HA 0.32 0.17 1.01 -0.75 4.13 4.88 1c7iA1 VAL 101 HB 0.13 -0.02 0.13 -0.04 2.12 2.32 1c7iA1 VAL 101 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1c7iA1 VAL 101 HG23 0.16 0.01 -0.14 -0.04 0.95 0.93 1c7iA1 TRP 102 H 0.45 0.79 0.43 -0.55 7.97 9.09 1c7iA1 TRP 102 HA -0.42 0.31 0.83 -0.75 4.62 4.59 1c7iA1 TRP 102 HB2 -0.23 0.02 0.03 -0.04 3.23 3.00 1c7iA1 TRP 102 HB3 0.02 0.01 0.26 -0.04 3.23 3.48 1c7iA1 TRP 102 HD1 -0.27 -0.03 -0.00 -0.04 7.22 6.88 1c7iA1 TRP 102 HE1 -1.91 -0.11 -0.05 -0.04 10.20 8.09 1c7iA1 TRP 102 HE3 -2.68 0.11 -0.24 -0.04 7.59 4.74 1c7iA1 TRP 102 HZ2 -0.28 -0.13 -0.04 -0.04 7.44 6.95 1c7iA1 TRP 102 HZ3 -0.15 0.01 -0.30 -0.04 7.13 6.64 1c7iA1 TRP 102 HH2 0.03 -0.09 -0.17 -0.04 7.19 6.92 1c7iA1 ILE 103 H -1.01 0.67 0.42 -0.55 8.25 7.78 1c7iA1 ILE 103 HA -0.37 0.14 0.91 -0.75 4.18 4.11 1c7iA1 ILE 103 HB -0.50 -0.03 0.14 -0.04 1.89 1.45 1c7iA1 ILE 103 HG12 -0.20 0.04 -0.17 -0.04 1.49 1.12 1c7iA1 ILE 103 HG13 -0.23 0.10 -0.24 -0.04 1.21 0.80 1c7iA1 ILE 103 HG23 -0.46 -0.00 -0.08 -0.04 0.93 0.35 1c7iA1 ILE 103 HD13 -0.21 0.00 -0.13 -0.04 0.88 0.50 1c7iA1 HIS 104 H -0.33 0.20 0.06 -0.55 8.41 7.80 1c7iA1 HIS 104 HA -0.81 -0.01 0.48 -0.75 4.63 3.53 1c7iA1 HIS 104 HB2 -0.03 -0.06 0.08 -0.04 3.26 3.22 1c7iA1 HIS 104 HB3 -0.14 0.06 0.03 -0.04 3.20 3.10 1c7iA1 HIS 104 HD2 0.04 0.22 0.02 -0.04 6.97 7.20 1c7iA1 HIS 104 HE1 -0.31 0.14 -0.32 -0.04 7.75 7.22 1c7iA1 GLY 105 H 0.07 0.05 0.18 -0.55 8.43 8.19 1c7iA1 GLY 105 HA2 -0.14 -0.01 0.79 -0.51 4.01 4.15 1c7iA1 GLY 105 HA3 0.00 0.02 0.48 -0.51 4.01 4.00 1c7iA1 GLY 106 H 0.04 -0.20 0.32 -0.55 8.43 8.03 1c7iA1 GLY 106 HA2 0.07 0.06 0.27 -0.51 4.01 3.90 1c7iA1 GLY 106 HA3 0.05 0.43 0.82 -0.51 4.01 4.80 1c7iA1 ALA 107 H 0.03 -0.15 0.28 -0.55 8.40 8.01 1c7iA1 ALA 107 HA -0.00 0.06 0.41 -0.75 4.34 4.05 1c7iA1 ALA 107 HB3 0.33 0.05 0.06 -0.04 1.41 1.82 1c7iA1 PHE 108 H -0.27 -0.01 -0.41 -0.55 8.34 7.10 1c7iA1 PHE 108 HA 0.02 0.06 0.21 -0.75 4.62 4.15 1c7iA1 PHE 108 HB2 -0.04 0.44 0.05 -0.04 3.15 3.56 1c7iA1 PHE 108 HB3 -0.56 -0.06 0.06 -0.04 3.06 2.46 1c7iA1 PHE 108 HD2 -0.49 0.07 -0.13 -0.04 7.28 6.69 1c7iA1 PHE 108 HE2 -0.12 0.05 -0.04 -0.04 7.38 7.23 1c7iA1 PHE 108 HZ -0.09 0.03 -0.06 -0.04 7.32 7.16 1c7iA1 TYR 109 H 0.20 0.32 -0.19 -0.55 8.29 8.07 1c7iA1 TYR 109 HA 0.11 -0.08 0.94 -0.75 4.56 4.77 1c7iA1 TYR 109 HB2 -0.03 -0.04 0.21 -0.04 3.06 3.16 1c7iA1 TYR 109 HB3 0.06 0.06 -0.06 -0.04 2.98 3.00 1c7iA1 TYR 109 HD2 0.08 0.10 -0.00 -0.04 7.15 7.29 1c7iA1 TYR 109 HE2 0.09 -0.04 -0.02 -0.04 6.85 6.84 1c7iA1 LEU 110 H -0.11 0.28 0.21 -0.55 8.37 8.20 1c7iA1 LEU 110 HA -0.13 0.24 0.95 -0.75 4.35 4.65 1c7iA1 LEU 110 HB2 -0.21 -0.02 0.11 -0.04 1.64 1.48 1c7iA1 LEU 110 HB3 -0.16 -0.13 0.12 -0.04 1.64 1.44 1c7iA1 LEU 110 HG -1.62 -0.01 -0.18 -0.04 1.64 -0.21 1c7iA1 LEU 110 HD13 -0.21 -0.02 -0.07 -0.04 0.93 0.58 1c7iA1 LEU 110 HD23 -0.25 0.01 -0.01 -0.04 0.89 0.60 1c7iA1 GLY 111 H -0.07 0.04 0.11 -0.55 8.43 7.97 1c7iA1 GLY 111 HA2 -0.08 -0.06 0.33 -0.51 4.01 3.69 1c7iA1 GLY 111 HA3 -0.09 0.32 0.73 -0.51 4.01 4.46 1c7iA1 ALA 112 H -0.46 0.28 0.18 -0.55 8.40 7.85 1c7iA1 ALA 112 HA -0.36 0.14 0.53 -0.75 4.34 3.90 1c7iA1 ALA 112 HB3 -0.06 0.04 -0.08 -0.04 1.41 1.27 1c7iA1 GLY 113 H 0.03 0.26 0.06 -0.55 8.43 8.23 1c7iA1 GLY 113 HA2 0.25 0.04 0.51 -0.51 4.01 4.30 1c7iA1 GLY 113 HA3 0.20 0.13 0.34 -0.51 4.01 4.17 1c7iA1 SER 114 H -0.06 0.02 -0.41 -0.55 8.46 7.47 1c7iA1 SER 114 HA -0.28 0.24 0.56 -0.75 4.49 4.25 1c7iA1 SER 114 HB2 -1.46 0.01 0.04 -0.04 3.95 2.51 1c7iA1 SER 114 HB3 -0.65 -0.01 -0.09 -0.04 3.93 3.14 1c7iA1 GLU 115 H -0.01 0.27 -0.48 -0.55 8.60 7.83 1c7iA1 GLU 115 HA -0.72 0.11 0.37 -0.75 4.29 3.30 1c7iA1 GLU 115 HB2 -0.49 -0.01 0.04 -0.04 2.09 1.59 1c7iA1 GLU 115 HB3 -0.55 -0.03 0.02 -0.04 1.99 1.39 1c7iA1 GLU 115 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.26 1c7iA1 GLU 115 HG3 -0.03 0.10 0.06 -0.04 2.34 2.43 1c7iA1 PRO 116 HA -0.23 0.09 0.37 -0.51 4.44 4.17 1c7iA1 PRO 116 HB2 -0.31 0.04 0.07 -0.04 2.28 2.04 1c7iA1 PRO 116 HB3 -0.20 0.00 0.10 -0.04 2.02 1.88 1c7iA1 PRO 116 HG2 -0.36 0.06 0.17 -0.04 2.03 1.86 1c7iA1 PRO 116 HG3 -0.27 0.05 0.11 -0.04 2.03 1.87 1c7iA1 PRO 116 HD2 -0.82 0.20 0.13 -0.04 3.68 3.14 1c7iA1 PRO 116 HD3 -1.40 0.13 0.18 -0.04 3.65 2.52 1c7iA1 LEU 117 H -0.57 0.10 -0.32 -0.55 8.37 7.04 1c7iA1 LEU 117 HA -0.43 0.04 0.33 -0.75 4.35 3.54 1c7iA1 LEU 117 HB2 -0.48 0.01 0.04 -0.04 1.64 1.18 1c7iA1 LEU 117 HB3 -1.03 -0.04 -0.03 -0.04 1.64 0.50 1c7iA1 LEU 117 HG -0.76 0.05 -0.29 -0.04 1.64 0.59 1c7iA1 LEU 117 HD13 -0.27 -0.02 -0.13 -0.04 0.93 0.46 1c7iA1 LEU 117 HD23 -0.32 -0.01 -0.08 -0.04 0.89 0.43 1c7iA1 TYR 118 H -0.74 0.38 -0.49 -0.55 8.29 6.89 1c7iA1 TYR 118 HA -1.87 0.15 0.62 -0.75 4.56 2.71 1c7iA1 TYR 118 HB2 -0.32 0.22 0.02 -0.04 3.06 2.94 1c7iA1 TYR 118 HB3 -0.69 -0.01 0.12 -0.04 2.98 2.35 1c7iA1 TYR 118 HD2 -1.02 0.11 -0.10 -0.04 7.15 6.09 1c7iA1 TYR 118 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.69 1c7iA1 ASP 119 H -0.31 0.43 -0.34 -0.55 8.40 7.64 1c7iA1 ASP 119 HA -0.11 0.00 0.37 -0.75 4.63 4.14 1c7iA1 ASP 119 HB2 -0.05 0.04 0.11 -0.04 2.71 2.77 1c7iA1 ASP 119 HB3 -0.14 0.02 0.12 -0.04 2.70 2.66 1c7iA1 GLY 120 H -1.92 0.14 0.15 -0.55 8.43 6.25 1c7iA1 GLY 120 HA2 -0.14 0.16 0.50 -0.51 4.01 4.01 1c7iA1 GLY 120 HA3 -0.60 0.09 0.33 -0.51 4.01 3.32 1c7iA1 SER 121 H -0.37 0.09 -0.35 -0.55 8.46 7.29 1c7iA1 SER 121 HA 0.07 0.12 0.32 -0.75 4.49 4.25 1c7iA1 SER 121 HB2 -0.02 -0.04 0.02 -0.04 3.95 3.87 1c7iA1 SER 121 HB3 0.04 0.09 -0.04 -0.04 3.93 3.97 1c7iA1 LYS 122 H -0.07 0.16 -0.11 -0.55 8.42 7.84 1c7iA1 LYS 122 HA -0.04 0.06 0.41 -0.75 4.32 3.99 1c7iA1 LYS 122 HB2 -0.07 0.24 0.08 -0.04 1.87 2.09 1c7iA1 LYS 122 HB3 -0.06 0.00 -0.00 -0.04 1.79 1.69 1c7iA1 LYS 122 HG2 -0.05 -0.03 -0.00 -0.04 1.46 1.34 1c7iA1 LYS 122 HG3 -0.06 -0.05 0.00 -0.04 1.46 1.31 1c7iA1 LYS 122 HD2 -0.08 0.28 -0.04 -0.04 1.69 1.81 1c7iA1 LYS 122 HD3 -0.06 -0.05 0.04 -0.04 1.68 1.57 1c7iA1 LYS 122 HE2 -0.08 -0.06 0.07 -0.04 2.99 2.89 1c7iA1 LYS 122 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.87 1c7iA1 LEU 123 H -0.07 0.13 -0.25 -0.55 8.37 7.63 1c7iA1 LEU 123 HA -0.10 0.05 0.32 -0.75 4.35 3.87 1c7iA1 LEU 123 HB2 -0.19 0.03 0.06 -0.04 1.64 1.50 1c7iA1 LEU 123 HB3 -0.10 0.04 0.02 -0.04 1.64 1.57 1c7iA1 LEU 123 HG -0.11 0.04 -0.24 -0.04 1.64 1.29 1c7iA1 LEU 123 HD13 -0.16 0.03 0.00 -0.04 0.93 0.76 1c7iA1 LEU 123 HD23 -0.34 -0.01 -0.13 -0.04 0.89 0.37 1c7iA1 ALA 124 H -0.02 0.46 -0.24 -0.55 8.40 8.05 1c7iA1 ALA 124 HA 0.04 0.14 0.44 -0.75 4.34 4.20 1c7iA1 ALA 124 HB3 0.12 -0.01 0.05 -0.04 1.41 1.53 1c7iA1 ALA 125 H 0.01 0.56 -0.03 -0.55 8.40 8.39 1c7iA1 ALA 125 HA 0.02 0.05 0.46 -0.75 4.34 4.11 1c7iA1 ALA 125 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 1c7iA1 GLN 126 H -0.02 0.64 -0.06 -0.55 8.47 8.48 1c7iA1 GLN 126 HA -0.01 0.03 0.45 -0.75 4.36 4.08 1c7iA1 GLN 126 HB2 -0.06 0.10 0.04 -0.04 2.15 2.19 1c7iA1 GLN 126 HB3 -0.04 -0.08 0.00 -0.04 2.02 1.85 1c7iA1 GLN 126 HG2 -0.03 0.14 0.11 -0.04 2.40 2.58 1c7iA1 GLN 126 HG3 -0.03 -0.10 -0.01 -0.04 2.39 2.21 1c7iA1 GLN 126 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.83 1c7iA1 GLN 126 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.59 1c7iA1 GLY 127 H -0.03 0.48 -0.20 -0.55 8.43 8.14 1c7iA1 GLY 127 HA2 -0.03 0.09 0.74 -0.51 4.01 4.29 1c7iA1 GLY 127 HA3 -0.03 -0.01 0.26 -0.51 4.01 3.72 1c7iA1 GLU 128 H 0.00 0.26 -0.27 -0.55 8.60 8.04 1c7iA1 GLU 128 HA 0.03 0.07 0.38 -0.75 4.29 4.01 1c7iA1 GLU 128 HB2 0.01 -0.04 -0.13 -0.04 2.09 1.90 1c7iA1 GLU 128 HB3 0.01 0.15 0.17 -0.04 1.99 2.27 1c7iA1 GLU 128 HG2 0.03 0.01 0.15 -0.04 2.34 2.49 1c7iA1 GLU 128 HG3 0.03 -0.00 0.05 -0.04 2.34 2.38 1c7iA1 VAL 129 H 0.03 0.29 0.14 -0.55 8.24 8.15 1c7iA1 VAL 129 HA 0.04 0.21 0.79 -0.75 4.13 4.42 1c7iA1 VAL 129 HB 0.01 0.06 -0.09 -0.04 2.12 2.06 1c7iA1 VAL 129 HG13 -0.02 0.02 -0.30 -0.04 0.97 0.64 1c7iA1 VAL 129 HG23 -0.01 -0.05 -0.30 -0.04 0.95 0.55 1c7iA1 ILE 130 H 0.08 0.73 0.28 -0.55 8.25 8.79 1c7iA1 ILE 130 HA 0.18 0.23 0.95 -0.75 4.18 4.79 1c7iA1 ILE 130 HB 0.12 -0.02 0.09 -0.04 1.89 2.04 1c7iA1 ILE 130 HG12 0.20 0.00 -0.04 -0.04 1.49 1.61 1c7iA1 ILE 130 HG13 0.12 0.05 -0.13 -0.04 1.21 1.21 1c7iA1 ILE 130 HG23 0.19 -0.03 -0.20 -0.04 0.93 0.85 1c7iA1 ILE 130 HD13 0.15 -0.02 -0.37 -0.04 0.88 0.60 1c7iA1 VAL 131 H 0.28 0.69 0.42 -0.55 8.24 9.08 1c7iA1 VAL 131 HA 0.23 0.33 1.17 -0.75 4.13 5.10 1c7iA1 VAL 131 HB 0.23 -0.08 0.21 -0.04 2.12 2.43 1c7iA1 VAL 131 HG13 0.28 -0.02 -0.10 -0.04 0.97 1.09 1c7iA1 VAL 131 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 1c7iA1 VAL 132 H 0.32 0.76 0.43 -0.55 8.24 9.21 1c7iA1 VAL 132 HA 0.30 0.35 1.25 -0.75 4.13 5.28 1c7iA1 VAL 132 HB 0.22 -0.06 0.13 -0.04 2.12 2.37 1c7iA1 VAL 132 HG13 0.12 0.01 -0.06 -0.04 0.97 1.00 1c7iA1 VAL 132 HG23 0.18 -0.00 -0.18 -0.04 0.95 0.91 1c7iA1 THR 133 H 0.30 0.45 0.40 -0.55 8.28 8.88 1c7iA1 THR 133 HA 0.34 0.22 1.05 -0.75 4.39 5.23 1c7iA1 THR 133 HB 0.31 -0.01 0.20 -0.04 4.32 4.78 1c7iA1 THR 133 HG23 0.35 0.04 -0.10 -0.04 1.22 1.47 1c7iA1 LEU 134 H 0.23 0.23 0.34 -0.55 8.37 8.62 1c7iA1 LEU 134 HA 0.14 0.21 0.82 -0.75 4.35 4.76 1c7iA1 LEU 134 HB2 -0.00 0.08 0.09 -0.04 1.64 1.77 1c7iA1 LEU 134 HB3 -0.03 0.09 -0.19 -0.04 1.64 1.46 1c7iA1 LEU 134 HG 0.10 0.01 0.05 -0.04 1.64 1.75 1c7iA1 LEU 134 HD13 0.11 -0.03 -0.37 -0.04 0.93 0.61 1c7iA1 LEU 134 HD23 -0.03 0.00 -0.20 -0.04 0.89 0.61 1c7iA1 ASN 135 H 0.24 0.48 0.35 -0.55 8.53 9.05 1c7iA1 ASN 135 HA 0.22 0.03 0.99 -0.75 4.76 5.24 1c7iA1 ASN 135 HB2 0.16 0.30 0.18 -0.04 2.88 3.48 1c7iA1 ASN 135 HB3 0.07 -0.06 0.08 -0.04 2.79 2.84 1c7iA1 ASN 135 HD21 0.05 -0.05 -0.07 -0.04 7.03 6.92 1c7iA1 ASN 135 HD22 0.14 0.46 0.18 -0.04 7.74 8.47 1c7iA1 TYR 136 H -0.16 0.27 0.13 -0.55 8.29 7.97 1c7iA1 TYR 136 HA 0.16 0.15 0.64 -0.75 4.56 4.75 1c7iA1 TYR 136 HB2 0.13 0.11 0.11 -0.04 3.06 3.36 1c7iA1 TYR 136 HB3 0.10 0.06 -0.17 -0.04 2.98 2.93 1c7iA1 TYR 136 HD2 0.13 0.09 -0.24 -0.04 7.15 7.08 1c7iA1 TYR 136 HE2 -0.34 -0.06 -0.12 -0.04 6.85 6.29 1c7iA1 ARG 137 H 0.17 0.16 0.05 -0.55 8.46 8.29 1c7iA1 ARG 137 HA 0.05 0.01 0.35 -0.75 4.34 3.99 1c7iA1 ARG 137 HB2 0.06 -0.03 -0.06 -0.04 1.90 1.84 1c7iA1 ARG 137 HB3 0.10 -0.02 -0.51 -0.04 1.80 1.32 1c7iA1 ARG 137 HG2 -0.00 -0.02 0.00 -0.04 1.67 1.61 1c7iA1 ARG 137 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 1c7iA1 ARG 137 HD2 0.01 0.22 0.01 -0.04 3.22 3.42 1c7iA1 ARG 137 HD3 -0.00 0.06 0.08 -0.04 3.22 3.31 1c7iA1 LEU 138 H 0.13 0.12 0.11 -0.55 8.37 8.19 1c7iA1 LEU 138 HA 0.51 0.25 0.84 -0.75 4.35 5.19 1c7iA1 LEU 138 HB2 0.13 0.08 -0.14 -0.04 1.64 1.67 1c7iA1 LEU 138 HB3 0.20 -0.10 -0.17 -0.04 1.64 1.53 1c7iA1 LEU 138 HG -0.07 0.08 -0.18 -0.04 1.64 1.43 1c7iA1 LEU 138 HD13 0.00 0.02 -0.47 -0.04 0.93 0.44 1c7iA1 LEU 138 HD23 -0.12 -0.02 -0.35 -0.04 0.89 0.35 1c7iA1 GLY 139 H 0.32 0.74 0.46 -0.55 8.43 9.41 1c7iA1 GLY 139 HA2 -0.16 0.09 0.38 -0.51 4.01 3.80 1c7iA1 GLY 139 HA3 -0.13 0.09 0.47 -0.51 4.01 3.93 1c7iA1 PRO 140 HA -0.12 0.07 0.40 -0.51 4.44 4.28 1c7iA1 PRO 140 HB2 -0.33 0.05 0.00 -0.04 2.28 1.97 1c7iA1 PRO 140 HB3 -0.45 0.02 0.07 -0.04 2.02 1.63 1c7iA1 PRO 140 HG2 -1.06 0.04 -0.03 -0.04 2.03 0.94 1c7iA1 PRO 140 HG3 -0.33 0.07 -0.13 -0.04 2.03 1.60 1c7iA1 PRO 140 HD2 -0.15 0.18 0.21 -0.04 3.68 3.88 1c7iA1 PRO 140 HD3 -0.66 0.09 0.17 -0.04 3.65 3.21 1c7iA1 PHE 141 H -0.01 0.40 -0.09 -0.55 8.34 8.09 1c7iA1 PHE 141 HA -0.23 0.13 0.60 -0.75 4.62 4.36 1c7iA1 PHE 141 HB2 -0.04 0.02 0.09 -0.04 3.15 3.17 1c7iA1 PHE 141 HB3 -0.12 0.01 0.10 -0.04 3.06 3.01 1c7iA1 PHE 141 HD2 -0.10 0.14 0.05 -0.04 7.28 7.33 1c7iA1 PHE 141 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 1c7iA1 PHE 141 HZ -0.00 -0.00 0.00 -0.04 7.32 7.28 1c7iA1 GLY 142 H 0.15 0.27 -0.58 -0.55 8.43 7.72 1c7iA1 GLY 142 HA2 -0.10 0.21 0.85 -0.51 4.01 4.46 1c7iA1 GLY 142 HA3 -0.07 0.18 -0.15 -0.51 4.01 3.46 1c7iA1 PHE 143 H 0.17 0.68 -0.13 -0.55 8.34 8.51 1c7iA1 PHE 143 HA -0.14 0.06 0.75 -0.75 4.62 4.53 1c7iA1 PHE 143 HB2 0.19 0.08 -0.04 -0.04 3.15 3.34 1c7iA1 PHE 143 HB3 0.02 -0.00 0.02 -0.04 3.06 3.06 1c7iA1 PHE 143 HD2 0.11 0.01 -0.30 -0.04 7.28 7.06 1c7iA1 PHE 143 HE2 0.25 0.12 -0.09 -0.04 7.38 7.62 1c7iA1 PHE 143 HZ 0.23 0.04 -0.22 -0.04 7.32 7.33 1c7iA1 MET 144 H -0.12 0.26 -0.29 -0.55 8.47 7.77 1c7iA1 MET 144 HA -0.24 0.13 0.65 -0.75 4.52 4.31 1c7iA1 MET 144 HB2 -0.07 -0.08 0.05 -0.04 2.15 2.01 1c7iA1 MET 144 HB3 0.04 0.23 0.14 -0.04 2.03 2.40 1c7iA1 MET 144 HG2 -0.38 0.01 -0.02 -0.04 2.63 2.20 1c7iA1 MET 144 HG3 -0.24 -0.04 -0.18 -0.04 2.56 2.06 1c7iA1 MET 144 HE3 -0.59 0.03 -0.05 -0.04 2.10 1.45 1c7iA1 HIS 145 H -0.23 0.26 0.01 -0.55 8.41 7.90 1c7iA1 HIS 145 HA 0.01 0.13 0.74 -0.75 4.63 4.76 1c7iA1 HIS 145 HB2 -0.00 0.04 0.12 -0.04 3.26 3.38 1c7iA1 HIS 145 HB3 0.02 -0.06 0.02 -0.04 3.20 3.13 1c7iA1 HIS 145 HD2 -0.05 0.03 0.04 -0.04 6.97 6.94 1c7iA1 HIS 145 HE1 0.08 -0.03 0.02 -0.04 7.75 7.78 1c7iA1 LEU 146 H 0.01 0.35 0.03 -0.55 8.37 8.22 1c7iA1 LEU 146 HA 0.15 0.18 0.76 -0.75 4.35 4.68 1c7iA1 LEU 146 HB2 -0.39 0.13 -0.01 -0.04 1.64 1.32 1c7iA1 LEU 146 HB3 -0.21 -0.04 0.08 -0.04 1.64 1.43 1c7iA1 LEU 146 HG -0.41 0.02 -0.31 -0.04 1.64 0.90 1c7iA1 LEU 146 HD13 -1.43 0.03 -0.07 -0.04 0.93 -0.59 1c7iA1 LEU 146 HD23 -0.43 0.01 -0.17 -0.04 0.89 0.26 1c7iA1 SER 147 H 0.16 0.07 -0.31 -0.55 8.46 7.83 1c7iA1 SER 147 HA 0.20 0.36 0.23 -0.75 4.49 4.53 1c7iA1 SER 147 HB2 0.08 0.09 -0.03 -0.04 3.95 4.05 1c7iA1 SER 147 HB3 0.12 -0.04 -0.06 -0.04 3.93 3.90 1c7iA1 SER 148 H 0.14 0.10 -0.35 -0.55 8.46 7.81 1c7iA1 SER 148 HA -0.02 0.07 0.31 -0.75 4.49 4.10 1c7iA1 SER 148 HB2 -0.16 0.01 0.07 -0.04 3.95 3.83 1c7iA1 SER 148 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1c7iA1 PHE 149 H 0.37 0.50 -0.55 -0.55 8.34 8.11 1c7iA1 PHE 149 HA 0.03 0.12 0.79 -0.75 4.62 4.81 1c7iA1 PHE 149 HB2 0.11 0.17 0.05 -0.04 3.15 3.44 1c7iA1 PHE 149 HB3 0.08 -0.04 0.06 -0.04 3.06 3.11 1c7iA1 PHE 149 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 1c7iA1 PHE 149 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.27 1c7iA1 PHE 149 HZ -0.00 -0.05 -0.06 -0.04 7.32 7.16 1c7iA1 ASP 150 H 0.20 0.40 -0.18 -0.55 8.40 8.27 1c7iA1 ASP 150 HA 0.00 0.00 0.47 -0.75 4.63 4.35 1c7iA1 ASP 150 HB2 -0.02 0.25 -0.08 -0.04 2.71 2.82 1c7iA1 ASP 150 HB3 -0.31 -0.01 -0.03 -0.04 2.70 2.31 1c7iA1 GLU 151 H -0.01 0.15 0.13 -0.55 8.60 8.32 1c7iA1 GLU 151 HA 0.03 0.12 0.45 -0.75 4.29 4.14 1c7iA1 GLU 151 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 1c7iA1 GLU 151 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1c7iA1 GLU 151 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.34 1c7iA1 GLU 151 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1c7iA1 ALA 152 H -0.12 -0.08 -0.55 -0.55 8.40 7.11 1c7iA1 ALA 152 HA -0.05 0.08 0.46 -0.75 4.34 4.08 1c7iA1 ALA 152 HB3 -0.23 -0.01 0.00 -0.04 1.41 1.13 1c7iA1 TYR 153 H -0.03 0.34 -0.21 -0.55 8.29 7.85 1c7iA1 TYR 153 HA 0.10 0.25 0.65 -0.75 4.56 4.80 1c7iA1 TYR 153 HB2 0.07 0.04 -0.15 -0.04 3.06 2.98 1c7iA1 TYR 153 HB3 0.09 -0.03 -0.05 -0.04 2.98 2.96 1c7iA1 TYR 153 HD2 0.12 0.14 -0.12 -0.04 7.15 7.25 1c7iA1 TYR 153 HE2 0.24 0.04 -0.10 -0.04 6.85 6.98 1c7iA1 SER 154 H 0.24 0.54 0.23 -0.55 8.46 8.93 1c7iA1 SER 154 HA 0.12 0.13 0.92 -0.75 4.49 4.91 1c7iA1 SER 154 HB2 0.12 -0.02 -0.07 -0.04 3.95 3.95 1c7iA1 SER 154 HB3 0.09 0.09 -0.06 -0.04 3.93 4.02 1c7iA1 ASP 155 H 0.10 0.12 0.08 -0.55 8.40 8.15 1c7iA1 ASP 155 HA 0.21 0.10 0.66 -0.75 4.63 4.84 1c7iA1 ASP 155 HB2 0.06 0.03 0.00 -0.04 2.71 2.76 1c7iA1 ASP 155 HB3 0.11 0.01 0.04 -0.04 2.70 2.82 1c7iA1 ASN 156 H 0.53 0.11 0.04 -0.55 8.53 8.66 1c7iA1 ASN 156 HA 0.04 0.05 0.33 -0.75 4.76 4.43 1c7iA1 ASN 156 HB2 0.05 0.18 -0.27 -0.04 2.88 2.80 1c7iA1 ASN 156 HB3 0.06 -0.04 0.15 -0.04 2.79 2.91 1c7iA1 ASN 156 HD21 -0.07 0.62 0.06 -0.04 7.03 7.60 1c7iA1 ASN 156 HD22 0.01 -0.08 -0.19 -0.04 7.74 7.44 1c7iA1 LEU 157 H -0.09 0.15 -0.27 -0.55 8.37 7.62 1c7iA1 LEU 157 HA 0.00 0.09 0.25 -0.75 4.35 3.94 1c7iA1 LEU 157 HB2 -0.11 -0.01 0.17 -0.04 1.64 1.65 1c7iA1 LEU 157 HB3 -0.01 0.03 0.01 -0.04 1.64 1.64 1c7iA1 LEU 157 HG 0.05 -0.02 -0.21 -0.04 1.64 1.41 1c7iA1 LEU 157 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 1c7iA1 LEU 157 HD23 0.09 0.05 -0.37 -0.04 0.89 0.62 1c7iA1 GLY 158 H -0.62 0.52 -0.06 -0.55 8.43 7.71 1c7iA1 GLY 158 HA2 0.11 -0.06 0.40 -0.51 4.01 3.95 1c7iA1 GLY 158 HA3 -0.15 0.16 0.21 -0.51 4.01 3.73 1c7iA1 LEU 159 H -0.10 0.20 -0.37 -0.55 8.37 7.55 1c7iA1 LEU 159 HA 0.04 0.06 0.49 -0.75 4.35 4.18 1c7iA1 LEU 159 HB2 0.06 0.18 0.07 -0.04 1.64 1.90 1c7iA1 LEU 159 HB3 0.07 0.05 -0.03 -0.04 1.64 1.69 1c7iA1 LEU 159 HG 0.29 -0.10 -0.02 -0.04 1.64 1.77 1c7iA1 LEU 159 HD13 0.11 0.01 -0.02 -0.04 0.93 0.98 1c7iA1 LEU 159 HD23 0.18 0.01 -0.06 -0.04 0.89 0.99 1c7iA1 LEU 160 H 0.02 0.44 -0.08 -0.55 8.37 8.21 1c7iA1 LEU 160 HA 0.07 0.08 0.47 -0.75 4.35 4.21 1c7iA1 LEU 160 HB2 0.06 0.09 0.15 -0.04 1.64 1.89 1c7iA1 LEU 160 HB3 0.08 0.01 0.07 -0.04 1.64 1.75 1c7iA1 LEU 160 HG 0.05 0.14 -0.02 -0.04 1.64 1.77 1c7iA1 LEU 160 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.85 1c7iA1 LEU 160 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.88 1c7iA1 ASP 161 H 0.09 0.48 -0.18 -0.55 8.40 8.24 1c7iA1 ASP 161 HA 0.21 0.07 0.44 -0.75 4.63 4.59 1c7iA1 ASP 161 HB2 0.21 0.14 0.23 -0.04 2.71 3.24 1c7iA1 ASP 161 HB3 0.31 0.01 0.07 -0.04 2.70 3.05 1c7iA1 GLN 162 H 0.08 0.39 -0.23 -0.55 8.47 8.17 1c7iA1 GLN 162 HA 0.01 0.01 0.34 -0.75 4.36 3.96 1c7iA1 GLN 162 HB2 -0.02 0.17 0.15 -0.04 2.15 2.41 1c7iA1 GLN 162 HB3 -0.06 -0.00 -0.06 -0.04 2.02 1.85 1c7iA1 GLN 162 HG2 -0.27 -0.05 -0.05 -0.04 2.40 1.99 1c7iA1 GLN 162 HG3 -0.21 0.12 0.05 -0.04 2.39 2.31 1c7iA1 GLN 162 HE21 -0.48 -0.07 -0.13 -0.04 6.97 6.25 1c7iA1 GLN 162 HE22 -1.87 -0.01 -0.15 -0.04 7.69 5.61 1c7iA1 ALA 163 H 0.08 0.49 -0.22 -0.55 8.40 8.20 1c7iA1 ALA 163 HA 0.10 0.03 0.40 -0.75 4.34 4.12 1c7iA1 ALA 163 HB3 0.09 0.06 0.08 -0.04 1.41 1.60 1c7iA1 ALA 164 H 0.15 0.50 -0.28 -0.55 8.40 8.22 1c7iA1 ALA 164 HA 0.17 0.04 0.49 -0.75 4.34 4.28 1c7iA1 ALA 164 HB3 0.29 0.04 0.08 -0.04 1.41 1.78 1c7iA1 ALA 165 H -0.02 0.52 -0.15 -0.55 8.40 8.20 1c7iA1 ALA 165 HA -0.45 0.01 0.40 -0.75 4.34 3.54 1c7iA1 ALA 165 HB3 -0.61 0.02 0.03 -0.04 1.41 0.81 1c7iA1 LEU 166 H 0.05 0.52 -0.22 -0.55 8.37 8.18 1c7iA1 LEU 166 HA 0.13 -0.01 0.44 -0.75 4.35 4.16 1c7iA1 LEU 166 HB2 0.13 0.12 0.15 -0.04 1.64 2.00 1c7iA1 LEU 166 HB3 0.18 0.09 0.03 -0.04 1.64 1.90 1c7iA1 LEU 166 HG 0.06 0.02 -0.03 -0.04 1.64 1.65 1c7iA1 LEU 166 HD13 0.21 -0.02 -0.13 -0.04 0.93 0.95 1c7iA1 LEU 166 HD23 0.13 0.01 -0.05 -0.04 0.89 0.94 1c7iA1 LYS 167 H 0.14 0.45 -0.24 -0.55 8.42 8.22 1c7iA1 LYS 167 HA 0.09 0.07 0.50 -0.75 4.32 4.22 1c7iA1 LYS 167 HB2 0.11 0.11 0.15 -0.04 1.87 2.21 1c7iA1 LYS 167 HB3 0.17 0.11 0.18 -0.04 1.79 2.22 1c7iA1 LYS 167 HG2 0.10 -0.07 -0.11 -0.04 1.46 1.33 1c7iA1 LYS 167 HG3 0.07 -0.00 0.06 -0.04 1.46 1.54 1c7iA1 LYS 167 HD2 0.09 0.05 0.01 -0.04 1.69 1.79 1c7iA1 LYS 167 HD3 0.13 0.00 -0.00 -0.04 1.68 1.77 1c7iA1 LYS 167 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 1c7iA1 LYS 167 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 1c7iA1 TRP 168 H 0.33 0.54 -0.20 -0.55 7.97 8.09 1c7iA1 TRP 168 HA 0.08 -0.02 0.40 -0.75 4.62 4.32 1c7iA1 TRP 168 HB2 0.16 0.10 0.15 -0.04 3.23 3.61 1c7iA1 TRP 168 HB3 0.01 0.23 0.18 -0.04 3.23 3.60 1c7iA1 TRP 168 HD1 0.38 0.04 0.05 -0.04 7.22 7.65 1c7iA1 TRP 168 HE1 0.29 -0.02 -0.03 -0.04 10.20 10.40 1c7iA1 TRP 168 HE3 -0.03 0.15 -0.33 -0.04 7.59 7.34 1c7iA1 TRP 168 HZ2 0.17 -0.01 -0.13 -0.04 7.44 7.42 1c7iA1 TRP 168 HZ3 -0.22 0.00 -0.16 -0.04 7.13 6.71 1c7iA1 TRP 168 HH2 -0.71 -0.01 -0.19 -0.04 7.19 6.25 1c7iA1 VAL 169 H 0.34 0.49 -0.26 -0.55 8.24 8.27 1c7iA1 VAL 169 HA 0.07 -0.08 0.39 -0.75 4.13 3.75 1c7iA1 VAL 169 HB 0.17 0.24 0.17 -0.04 2.12 2.66 1c7iA1 VAL 169 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.85 1c7iA1 VAL 169 HG23 0.32 0.04 -0.02 -0.04 0.95 1.25 1c7iA1 ARG 170 H 0.06 0.53 -0.15 -0.55 8.46 8.34 1c7iA1 ARG 170 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1c7iA1 ARG 170 HB2 0.04 0.13 0.19 -0.04 1.90 2.22 1c7iA1 ARG 170 HB3 0.01 0.07 0.21 -0.04 1.80 2.06 1c7iA1 ARG 170 HG2 -0.02 -0.09 -0.14 -0.04 1.67 1.38 1c7iA1 ARG 170 HG3 -0.01 0.01 0.08 -0.04 1.67 1.71 1c7iA1 ARG 170 HD2 0.01 0.15 0.04 -0.04 3.22 3.38 1c7iA1 ARG 170 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 1c7iA1 GLU 171 H -0.10 0.56 -0.15 -0.55 8.60 8.37 1c7iA1 GLU 171 HA -0.13 0.08 0.56 -0.75 4.29 4.05 1c7iA1 GLU 171 HB2 -0.22 0.04 0.11 -0.04 2.09 1.98 1c7iA1 GLU 171 HB3 -0.19 -0.11 0.08 -0.04 1.99 1.74 1c7iA1 GLU 171 HG2 -0.03 0.27 0.07 -0.04 2.34 2.61 1c7iA1 GLU 171 HG3 -0.05 -0.08 0.00 -0.04 2.34 2.18 1c7iA1 ASN 172 H -0.46 0.46 -0.13 -0.55 8.53 7.85 1c7iA1 ASN 172 HA -0.32 0.22 1.16 -0.75 4.76 5.06 1c7iA1 ASN 172 HB2 -1.85 0.15 0.03 -0.04 2.88 1.17 1c7iA1 ASN 172 HB3 -0.58 -0.08 0.03 -0.04 2.79 2.12 1c7iA1 ASN 172 HD21 -0.59 -0.07 -0.00 -0.04 7.03 6.32 1c7iA1 ASN 172 HD22 -1.23 0.50 0.16 -0.04 7.74 7.13 1c7iA1 ILE 173 H -0.27 0.66 0.13 -0.55 8.25 8.22 1c7iA1 ILE 173 HA 0.01 -0.01 0.26 -0.75 4.18 3.69 1c7iA1 ILE 173 HB -0.05 0.13 0.14 -0.04 1.89 2.07 1c7iA1 ILE 173 HG12 0.06 0.05 -0.14 -0.04 1.49 1.42 1c7iA1 ILE 173 HG13 0.06 -0.13 -0.07 -0.04 1.21 1.02 1c7iA1 ILE 173 HG23 -0.01 0.03 -0.38 -0.04 0.93 0.53 1c7iA1 ILE 173 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.72 1c7iA1 SER 174 H -0.08 0.23 -0.37 -0.55 8.46 7.69 1c7iA1 SER 174 HA -0.01 0.38 0.48 -0.75 4.49 4.59 1c7iA1 SER 174 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.93 1c7iA1 SER 174 HB3 -0.05 0.04 0.10 -0.04 3.93 3.99 1c7iA1 ALA 175 H -0.09 0.53 -0.29 -0.55 8.40 8.00 1c7iA1 ALA 175 HA -0.16 0.04 0.47 -0.75 4.34 3.93 1c7iA1 ALA 175 HB3 -0.32 0.00 0.10 -0.04 1.41 1.16 1c7iA1 PHE 176 H 0.12 0.39 -0.35 -0.55 8.34 7.95 1c7iA1 PHE 176 HA -0.29 0.12 0.68 -0.75 4.62 4.38 1c7iA1 PHE 176 HB2 -0.15 0.07 0.01 -0.04 3.15 3.03 1c7iA1 PHE 176 HB3 -0.31 -0.03 0.04 -0.04 3.06 2.71 1c7iA1 PHE 176 HD2 -1.40 0.05 -0.14 -0.04 7.28 5.76 1c7iA1 PHE 176 HE2 -0.93 -0.02 -0.17 -0.04 7.38 6.22 1c7iA1 PHE 176 HZ 0.01 -0.02 -0.16 -0.04 7.32 7.11 1c7iA1 GLY 177 H 0.02 0.32 -0.39 -0.55 8.43 7.84 1c7iA1 GLY 177 HA2 0.04 -0.03 0.32 -0.51 4.01 3.84 1c7iA1 GLY 177 HA3 0.11 0.20 0.70 -0.51 4.01 4.51 1c7iA1 GLY 178 H 0.07 0.44 -0.00 -0.55 8.43 8.39 1c7iA1 GLY 178 HA2 0.06 0.23 0.70 -0.51 4.01 4.50 1c7iA1 GLY 178 HA3 0.06 0.01 0.08 -0.51 4.01 3.65 1c7iA1 ASP 179 H 0.03 0.67 0.00 -0.55 8.40 8.56 1c7iA1 ASP 179 HA 0.00 0.14 0.81 -0.75 4.63 4.83 1c7iA1 ASP 179 HB2 0.01 0.12 -0.16 -0.04 2.71 2.65 1c7iA1 ASP 179 HB3 0.01 0.09 -0.01 -0.04 2.70 2.75 1c7iA1 PRO 180 HA 0.01 0.11 0.36 -0.51 4.44 4.41 1c7iA1 PRO 180 HB2 -0.02 0.07 0.12 -0.04 2.28 2.41 1c7iA1 PRO 180 HB3 -0.03 0.08 0.14 -0.04 2.02 2.17 1c7iA1 PRO 180 HG2 -0.02 0.00 0.00 -0.04 2.03 1.98 1c7iA1 PRO 180 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1c7iA1 PRO 180 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 1c7iA1 PRO 180 HD3 -0.02 0.17 0.07 -0.04 3.65 3.84 1c7iA1 ASP 181 H 0.00 0.04 -0.49 -0.55 8.40 7.40 1c7iA1 ASP 181 HA 0.00 0.25 0.82 -0.75 4.63 4.95 1c7iA1 ASP 181 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.65 1c7iA1 ASP 181 HB3 -0.01 0.02 0.14 -0.04 2.70 2.82 1c7iA1 ASN 182 H 0.01 0.40 -0.41 -0.55 8.53 7.99 1c7iA1 ASN 182 HA -0.01 0.20 0.74 -0.75 4.76 4.94 1c7iA1 ASN 182 HB2 -0.01 -0.04 -0.09 -0.04 2.88 2.70 1c7iA1 ASN 182 HB3 -0.00 -0.03 0.19 -0.04 2.79 2.90 1c7iA1 ASN 182 HD21 -0.06 0.20 0.18 -0.04 7.03 7.31 1c7iA1 ASN 182 HD22 -0.02 -0.07 0.10 -0.04 7.74 7.70 1c7iA1 VAL 183 H 0.05 0.15 -0.11 -0.55 8.24 7.78 1c7iA1 VAL 183 HA 0.06 0.26 1.02 -0.75 4.13 4.71 1c7iA1 VAL 183 HB 0.14 -0.04 0.15 -0.04 2.12 2.32 1c7iA1 VAL 183 HG13 0.14 -0.00 -0.13 -0.04 0.97 0.94 1c7iA1 VAL 183 HG23 0.07 -0.00 -0.11 -0.04 0.95 0.86 1c7iA1 THR 184 H 0.04 0.87 0.44 -0.55 8.28 9.08 1c7iA1 THR 184 HA 0.05 0.19 0.95 -0.75 4.39 4.83 1c7iA1 THR 184 HB -0.06 -0.01 0.13 -0.04 4.32 4.34 1c7iA1 THR 184 HG23 0.06 -0.04 -0.38 -0.04 1.22 0.81 1c7iA1 VAL 185 H -0.09 0.60 0.31 -0.55 8.24 8.51 1c7iA1 VAL 185 HA 0.09 0.18 1.01 -0.75 4.13 4.66 1c7iA1 VAL 185 HB -0.51 0.03 0.03 -0.04 2.12 1.63 1c7iA1 VAL 185 HG13 -0.89 0.03 0.05 -0.04 0.97 0.12 1c7iA1 VAL 185 HG23 -0.21 -0.01 -0.03 -0.04 0.95 0.65 1c7iA1 PHE 186 H 0.43 0.72 0.34 -0.55 8.34 9.29 1c7iA1 PHE 186 HA -0.03 0.31 0.81 -0.75 4.62 4.96 1c7iA1 PHE 186 HB2 0.25 -0.08 0.06 -0.04 3.15 3.34 1c7iA1 PHE 186 HB3 0.12 0.08 -0.22 -0.04 3.06 3.00 1c7iA1 PHE 186 HD2 0.39 0.06 -0.20 -0.04 7.28 7.49 1c7iA1 PHE 186 HE2 -0.06 0.02 -0.37 -0.04 7.38 6.92 1c7iA1 PHE 186 HZ -0.18 0.02 -0.15 -0.04 7.32 6.97 1c7iA1 GLY 187 H 0.01 0.51 0.28 -0.55 8.43 8.68 1c7iA1 GLY 187 HA2 -1.82 0.04 0.53 -0.51 4.01 2.26 1c7iA1 GLY 187 HA3 -0.66 0.13 0.22 -0.51 4.01 3.19 1c7iA1 GLU 188 H -0.63 0.29 0.20 -0.55 8.60 7.91 1c7iA1 GLU 188 HA 0.04 0.53 1.03 -0.75 4.29 5.14 1c7iA1 GLU 188 HB2 0.40 0.06 -0.14 -0.04 2.09 2.37 1c7iA1 GLU 188 HB3 0.21 -0.08 0.05 -0.04 1.99 2.14 1c7iA1 GLU 188 HG2 0.05 0.13 -0.02 -0.04 2.34 2.46 1c7iA1 GLU 188 HG3 0.08 -0.05 -0.07 -0.04 2.34 2.26 1c7iA1 SER 189 H 0.13 0.57 0.25 -0.55 8.46 8.86 1c7iA1 SER 189 HA 0.41 0.35 0.55 -0.75 4.49 5.04 1c7iA1 SER 189 HB2 0.17 0.07 0.04 -0.04 3.95 4.19 1c7iA1 SER 189 HB3 0.05 0.04 0.26 -0.04 3.93 4.24 1c7iA1 ALA 190 H -0.11 -0.18 0.40 -0.55 8.40 7.96 1c7iA1 ALA 190 HA -0.55 0.14 0.43 -0.75 4.34 3.60 1c7iA1 ALA 190 HB3 -1.06 0.02 0.11 -0.04 1.41 0.44 1c7iA1 GLY 191 H -0.25 0.39 -0.41 -0.55 8.43 7.61 1c7iA1 GLY 191 HA2 -0.36 0.10 0.35 -0.51 4.01 3.58 1c7iA1 GLY 191 HA3 -0.48 0.32 0.10 -0.51 4.01 3.44 1c7iA1 GLY 192 H -0.13 0.16 -0.79 -0.55 8.43 7.12 1c7iA1 GLY 192 HA2 -0.12 0.14 0.38 -0.51 4.01 3.90 1c7iA1 GLY 192 HA3 -0.05 0.10 0.06 -0.51 4.01 3.61 1c7iA1 MET 193 H -0.05 0.34 -0.27 -0.55 8.47 7.94 1c7iA1 MET 193 HA -0.04 0.26 0.28 -0.75 4.52 4.26 1c7iA1 MET 193 HB2 0.15 -0.04 0.07 -0.04 2.15 2.30 1c7iA1 MET 193 HB3 0.22 0.02 0.02 -0.04 2.03 2.26 1c7iA1 MET 193 HG2 0.04 0.20 -0.03 -0.04 2.63 2.80 1c7iA1 MET 193 HG3 0.05 -0.12 -0.01 -0.04 2.56 2.44 1c7iA1 MET 193 HE3 0.07 0.02 0.01 -0.04 2.10 2.16 1c7iA1 SER 194 H -0.04 0.38 -0.43 -0.55 8.46 7.82 1c7iA1 SER 194 HA 0.10 0.00 0.42 -0.75 4.49 4.26 1c7iA1 SER 194 HB2 -0.18 0.13 0.07 -0.04 3.95 3.93 1c7iA1 SER 194 HB3 -0.10 -0.02 -0.06 -0.04 3.93 3.70 1c7iA1 ILE 195 H -0.11 0.39 -0.41 -0.55 8.25 7.56 1c7iA1 ILE 195 HA -0.07 0.05 0.35 -0.75 4.18 3.76 1c7iA1 ILE 195 HB -0.13 0.10 0.04 -0.04 1.89 1.86 1c7iA1 ILE 195 HG12 -0.26 -0.00 -0.11 -0.04 1.49 1.08 1c7iA1 ILE 195 HG13 -0.21 0.06 -0.06 -0.04 1.21 0.97 1c7iA1 ILE 195 HG23 -0.10 0.00 -0.24 -0.04 0.93 0.56 1c7iA1 ILE 195 HD13 -0.16 -0.01 -0.30 -0.04 0.88 0.37 1c7iA1 ALA 196 H -0.11 0.32 -0.52 -0.55 8.40 7.54 1c7iA1 ALA 196 HA -0.17 0.06 0.24 -0.75 4.34 3.71 1c7iA1 ALA 196 HB3 -0.29 0.03 -0.14 -0.04 1.41 0.97 1c7iA1 ALA 197 H 0.03 0.36 -0.34 -0.55 8.40 7.90 1c7iA1 ALA 197 HA 0.08 -0.01 0.36 -0.75 4.34 4.02 1c7iA1 ALA 197 HB3 0.06 0.02 0.05 -0.04 1.41 1.51 1c7iA1 LEU 198 H 0.08 0.64 -0.09 -0.55 8.37 8.45 1c7iA1 LEU 198 HA 0.12 -0.01 0.37 -0.75 4.35 4.09 1c7iA1 LEU 198 HB2 0.18 0.05 0.05 -0.04 1.64 1.88 1c7iA1 LEU 198 HB3 0.37 0.04 -0.04 -0.04 1.64 1.97 1c7iA1 LEU 198 HG 0.05 0.10 -0.01 -0.04 1.64 1.74 1c7iA1 LEU 198 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1c7iA1 LEU 198 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.91 1c7iA1 LEU 199 H 0.21 0.47 -0.48 -0.55 8.37 8.02 1c7iA1 LEU 199 HA 0.19 0.08 0.33 -0.75 4.35 4.20 1c7iA1 LEU 199 HB2 0.29 0.17 0.03 -0.04 1.64 2.09 1c7iA1 LEU 199 HB3 0.21 -0.09 -0.07 -0.04 1.64 1.66 1c7iA1 LEU 199 HG 0.35 0.07 -0.06 -0.04 1.64 1.95 1c7iA1 LEU 199 HD13 0.34 -0.05 -0.15 -0.04 0.93 1.03 1c7iA1 LEU 199 HD23 0.35 0.00 -0.09 -0.04 0.89 1.11 1c7iA1 ALA 200 H 0.11 0.34 -0.60 -0.55 8.40 7.71 1c7iA1 ALA 200 HA 0.03 0.18 0.79 -0.75 4.34 4.58 1c7iA1 ALA 200 HB3 0.07 -0.05 0.04 -0.04 1.41 1.43 1c7iA1 MET 201 H 0.06 0.37 -0.23 -0.55 8.47 8.12 1c7iA1 MET 201 HA 0.03 0.19 0.95 -0.75 4.52 4.94 1c7iA1 MET 201 HB2 0.06 0.04 0.14 -0.04 2.15 2.35 1c7iA1 MET 201 HB3 0.04 -0.12 -0.02 -0.04 2.03 1.89 1c7iA1 MET 201 HG2 0.04 0.33 0.06 -0.04 2.63 3.02 1c7iA1 MET 201 HG3 0.06 0.08 -0.14 -0.04 2.56 2.51 1c7iA1 MET 201 HE3 0.05 -0.03 -0.19 -0.04 2.10 1.89 1c7iA1 PRO 202 HA -0.01 0.09 0.41 -0.51 4.44 4.42 1c7iA1 PRO 202 HB2 0.01 0.01 0.11 -0.04 2.28 2.37 1c7iA1 PRO 202 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1c7iA1 PRO 202 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1c7iA1 PRO 202 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1c7iA1 PRO 202 HD2 0.02 0.18 0.22 -0.04 3.68 4.05 1c7iA1 PRO 202 HD3 0.01 0.34 0.31 -0.04 3.65 4.27 1c7iA1 ALA 203 H 0.02 0.17 -0.16 -0.55 8.40 7.88 1c7iA1 ALA 203 HA 0.02 0.10 0.46 -0.75 4.34 4.17 1c7iA1 ALA 203 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 1c7iA1 ALA 204 H 0.01 0.49 -0.67 -0.55 8.40 7.68 1c7iA1 ALA 204 HA 0.03 0.15 0.84 -0.75 4.34 4.60 1c7iA1 ALA 204 HB3 0.07 0.03 0.06 -0.04 1.41 1.54 1c7iA1 LYS 205 H -0.03 0.34 0.04 -0.55 8.42 8.22 1c7iA1 LYS 205 HA -0.12 0.05 0.45 -0.75 4.32 3.94 1c7iA1 LYS 205 HB2 -0.03 0.01 0.19 -0.04 1.87 2.00 1c7iA1 LYS 205 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.69 1c7iA1 LYS 205 HG2 -0.03 0.06 0.20 -0.04 1.46 1.65 1c7iA1 LYS 205 HG3 -0.03 -0.10 0.12 -0.04 1.46 1.40 1c7iA1 LYS 205 HD2 -0.06 -0.03 0.07 -0.04 1.69 1.62 1c7iA1 LYS 205 HD3 -0.08 0.06 0.04 -0.04 1.68 1.66 1c7iA1 LYS 205 HE2 -0.03 -0.03 -0.16 -0.04 2.99 2.73 1c7iA1 LYS 205 HE3 -0.03 -0.11 0.00 -0.04 2.99 2.80 1c7iA1 GLY 206 H -0.18 0.18 0.23 -0.55 8.43 8.11 1c7iA1 GLY 206 HA2 -0.11 0.05 0.36 -0.51 4.01 3.80 1c7iA1 GLY 206 HA3 -0.07 0.02 0.41 -0.51 4.01 3.87 1c7iA1 LEU 207 H -0.23 0.43 -0.23 -0.55 8.37 7.80 1c7iA1 LEU 207 HA 0.02 0.13 0.59 -0.75 4.35 4.34 1c7iA1 LEU 207 HB2 0.05 0.07 0.02 -0.04 1.64 1.74 1c7iA1 LEU 207 HB3 0.14 -0.11 0.02 -0.04 1.64 1.65 1c7iA1 LEU 207 HG -0.01 0.11 -0.37 -0.04 1.64 1.34 1c7iA1 LEU 207 HD13 0.09 -0.01 0.06 -0.04 0.93 1.03 1c7iA1 LEU 207 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.70 1c7iA1 PHE 208 H -0.34 0.21 -0.13 -0.55 8.34 7.53 1c7iA1 PHE 208 HA 0.03 0.06 0.43 -0.75 4.62 4.38 1c7iA1 PHE 208 HB2 0.05 0.07 0.04 -0.04 3.15 3.27 1c7iA1 PHE 208 HB3 0.05 0.08 -0.06 -0.04 3.06 3.09 1c7iA1 PHE 208 HD2 0.05 0.05 -0.34 -0.04 7.28 7.00 1c7iA1 PHE 208 HE2 0.05 -0.01 -0.17 -0.04 7.38 7.20 1c7iA1 PHE 208 HZ 0.05 -0.04 -0.29 -0.04 7.32 7.00 1c7iA1 GLN 209 H 0.17 0.57 0.33 -0.55 8.47 9.00 1c7iA1 GLN 209 HA 0.04 0.18 0.97 -0.75 4.36 4.80 1c7iA1 GLN 209 HB2 0.03 -0.02 0.06 -0.04 2.15 2.17 1c7iA1 GLN 209 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1c7iA1 GLN 209 HG2 0.00 0.15 0.03 -0.04 2.40 2.54 1c7iA1 GLN 209 HG3 -0.00 0.00 -0.07 -0.04 2.39 2.27 1c7iA1 GLN 209 HE21 0.02 0.15 -0.20 -0.04 6.97 6.90 1c7iA1 GLN 209 HE22 -0.01 0.01 -0.20 -0.04 7.69 7.44 1c7iA1 LYS 210 H 0.21 0.31 0.33 -0.55 8.42 8.71 1c7iA1 LYS 210 HA 0.13 0.29 0.77 -0.75 4.32 4.75 1c7iA1 LYS 210 HB2 -0.10 -0.11 -0.03 -0.04 1.87 1.59 1c7iA1 LYS 210 HB3 -0.29 -0.03 0.01 -0.04 1.79 1.44 1c7iA1 LYS 210 HG2 -0.20 0.08 -0.01 -0.04 1.46 1.29 1c7iA1 LYS 210 HG3 -0.09 -0.09 -0.53 -0.04 1.46 0.70 1c7iA1 LYS 210 HD2 -0.29 0.02 -0.13 -0.04 1.69 1.26 1c7iA1 LYS 210 HD3 -0.85 -0.00 -0.11 -0.04 1.68 0.68 1c7iA1 LYS 210 HE2 -0.26 -0.00 -0.45 -0.04 2.99 2.24 1c7iA1 LYS 210 HE3 -0.24 -0.04 -0.24 -0.04 2.99 2.43 1c7iA1 ALA 211 H 0.34 0.60 0.27 -0.55 8.40 9.07 1c7iA1 ALA 211 HA 0.06 0.26 0.91 -0.75 4.34 4.81 1c7iA1 ALA 211 HB3 0.09 0.00 -0.10 -0.04 1.41 1.37 1c7iA1 ILE 212 H 0.05 0.65 0.36 -0.55 8.25 8.76 1c7iA1 ILE 212 HA -0.17 0.32 1.07 -0.75 4.18 4.65 1c7iA1 ILE 212 HB 0.20 -0.11 0.20 -0.04 1.89 2.13 1c7iA1 ILE 212 HG12 -0.52 0.05 -0.16 -0.04 1.49 0.82 1c7iA1 ILE 212 HG13 0.10 0.04 -0.36 -0.04 1.21 0.95 1c7iA1 ILE 212 HG23 -0.30 -0.04 -0.16 -0.04 0.93 0.40 1c7iA1 ILE 212 HD13 -0.42 -0.00 -0.13 -0.04 0.88 0.28 1c7iA1 MET 213 H -0.03 0.66 0.33 -0.55 8.47 8.88 1c7iA1 MET 213 HA -0.00 0.15 1.06 -0.75 4.52 4.97 1c7iA1 MET 213 HB2 -0.05 -0.06 0.22 -0.04 2.15 2.21 1c7iA1 MET 213 HB3 -0.09 0.21 0.11 -0.04 2.03 2.22 1c7iA1 MET 213 HG2 -0.12 0.05 -0.07 -0.04 2.63 2.45 1c7iA1 MET 213 HG3 -0.04 -0.05 -0.39 -0.04 2.56 2.05 1c7iA1 MET 213 HE3 -0.78 0.03 -0.00 -0.04 2.10 1.30 1c7iA1 GLU 214 H 0.12 0.70 0.29 -0.55 8.60 9.16 1c7iA1 GLU 214 HA 0.29 0.10 0.81 -0.75 4.29 4.73 1c7iA1 GLU 214 HB2 0.26 0.00 0.10 -0.04 2.09 2.42 1c7iA1 GLU 214 HB3 0.30 -0.13 -0.07 -0.04 1.99 2.05 1c7iA1 GLU 214 HG2 0.67 -0.00 -0.18 -0.04 2.34 2.79 1c7iA1 GLU 214 HG3 0.44 0.07 -0.25 -0.04 2.34 2.57 1c7iA1 SER 215 H 0.18 0.54 0.26 -0.55 8.46 8.90 1c7iA1 SER 215 HA 0.26 0.09 0.49 -0.75 4.49 4.58 1c7iA1 SER 215 HB2 0.09 -0.06 0.03 -0.04 3.95 3.97 1c7iA1 SER 215 HB3 0.08 0.01 0.27 -0.04 3.93 4.25 1c7iA1 GLY 216 H 0.16 0.27 -0.24 -0.55 8.43 8.07 1c7iA1 GLY 216 HA2 0.19 0.05 0.37 -0.51 4.01 4.11 1c7iA1 GLY 216 HA3 0.12 0.07 0.32 -0.51 4.01 4.00 1c7iA1 ALA 217 H -0.01 0.20 -0.07 -0.55 8.40 7.97 1c7iA1 ALA 217 HA -0.33 0.26 0.57 -0.75 4.34 4.08 1c7iA1 ALA 217 HB3 -0.10 -0.01 -0.16 -0.04 1.41 1.09 1c7iA1 SER 218 H -0.06 0.15 0.05 -0.55 8.46 8.06 1c7iA1 SER 218 HA -0.01 0.04 0.35 -0.75 4.49 4.12 1c7iA1 SER 218 HB2 0.24 0.02 0.11 -0.04 3.95 4.28 1c7iA1 SER 218 HB3 0.09 0.08 0.10 -0.04 3.93 4.16 1c7iA1 ARG 219 H 0.02 0.20 0.14 -0.55 8.46 8.27 1c7iA1 ARG 219 HA 0.02 0.12 0.69 -0.75 4.34 4.42 1c7iA1 ARG 219 HB2 0.04 0.08 -0.15 -0.04 1.90 1.82 1c7iA1 ARG 219 HB3 0.10 -0.04 0.12 -0.04 1.80 1.94 1c7iA1 ARG 219 HG2 0.18 -0.10 -0.03 -0.04 1.67 1.68 1c7iA1 ARG 219 HG3 0.04 0.01 -0.24 -0.04 1.67 1.44 1c7iA1 ARG 219 HD2 0.07 -0.03 -0.03 -0.04 3.22 3.19 1c7iA1 ARG 219 HD3 0.04 0.05 0.09 -0.04 3.22 3.37 1c7iA1 THR 220 H 0.02 0.31 0.14 -0.55 8.28 8.20 1c7iA1 THR 220 HA -0.03 0.29 0.60 -0.75 4.39 4.50 1c7iA1 THR 220 HB -0.02 0.02 -0.12 -0.04 4.32 4.15 1c7iA1 THR 220 HG23 0.00 -0.03 -0.36 -0.04 1.22 0.80 1c7iA1 MET 221 H -0.04 0.51 0.34 -0.55 8.47 8.73 1c7iA1 MET 221 HA 0.08 0.16 0.84 -0.75 4.52 4.85 1c7iA1 MET 221 HB2 -0.06 -0.10 0.10 -0.04 2.15 2.05 1c7iA1 MET 221 HB3 -0.04 0.10 -0.04 -0.04 2.03 2.00 1c7iA1 MET 221 HG2 -0.07 0.25 0.01 -0.04 2.63 2.78 1c7iA1 MET 221 HG3 -0.09 -0.01 -0.18 -0.04 2.56 2.25 1c7iA1 MET 221 HE3 0.00 0.09 -0.10 -0.04 2.10 2.05 1c7iA1 THR 222 H 0.03 0.14 0.17 -0.55 8.28 8.07 1c7iA1 THR 222 HA -0.02 0.15 0.50 -0.75 4.39 4.27 1c7iA1 THR 222 HB -0.01 -0.05 0.20 -0.04 4.32 4.43 1c7iA1 THR 222 HG23 0.04 0.06 0.10 -0.04 1.22 1.38 1c7iA1 LYS 223 H -0.03 0.20 0.21 -0.55 8.42 8.25 1c7iA1 LYS 223 HA -0.06 0.24 0.49 -0.75 4.32 4.23 1c7iA1 LYS 223 HB2 -0.03 0.07 0.09 -0.04 1.87 1.96 1c7iA1 LYS 223 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.77 1c7iA1 LYS 223 HG2 -0.03 -0.07 -0.03 -0.04 1.46 1.30 1c7iA1 LYS 223 HG3 -0.03 0.11 0.06 -0.04 1.46 1.56 1c7iA1 LYS 223 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1c7iA1 LYS 223 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1c7iA1 LYS 223 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1c7iA1 LYS 223 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 1c7iA1 GLU 224 H -0.03 0.06 -0.09 -0.55 8.60 8.00 1c7iA1 GLU 224 HA -0.03 0.11 0.41 -0.75 4.29 4.03 1c7iA1 GLU 224 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.08 1c7iA1 GLU 224 HB3 -0.02 0.07 -0.00 -0.04 1.99 1.99 1c7iA1 GLU 224 HG2 -0.02 0.06 0.04 -0.04 2.34 2.39 1c7iA1 GLU 224 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 1c7iA1 GLN 225 H -0.04 0.04 -0.19 -0.55 8.47 7.73 1c7iA1 GLN 225 HA -0.09 0.06 0.39 -0.75 4.36 3.97 1c7iA1 GLN 225 HB2 -0.08 -0.03 0.13 -0.04 2.15 2.13 1c7iA1 GLN 225 HB3 -0.08 0.07 0.09 -0.04 2.02 2.06 1c7iA1 GLN 225 HG2 -0.21 0.07 0.00 -0.04 2.40 2.22 1c7iA1 GLN 225 HG3 -0.24 0.05 -0.18 -0.04 2.39 1.98 1c7iA1 GLN 225 HE21 -0.24 0.03 -0.01 -0.04 6.97 6.71 1c7iA1 GLN 225 HE22 -0.36 -0.04 0.04 -0.04 7.69 7.29 1c7iA1 ALA 226 H -0.06 0.44 -0.28 -0.55 8.40 7.95 1c7iA1 ALA 226 HA -0.00 0.08 0.41 -0.75 4.34 4.07 1c7iA1 ALA 226 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1c7iA1 ALA 227 H -0.01 0.46 -0.15 -0.55 8.40 8.16 1c7iA1 ALA 227 HA 0.12 0.04 0.49 -0.75 4.34 4.24 1c7iA1 ALA 227 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1c7iA1 SER 228 H -0.02 0.51 -0.11 -0.55 8.46 8.29 1c7iA1 SER 228 HA 0.02 -0.01 0.45 -0.75 4.49 4.20 1c7iA1 SER 228 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.95 1c7iA1 SER 228 HB3 -0.07 0.10 0.23 -0.04 3.93 4.16 1c7iA1 THR 229 H -0.09 0.74 -0.02 -0.55 8.28 8.36 1c7iA1 THR 229 HA -0.06 0.02 0.48 -0.75 4.39 4.08 1c7iA1 THR 229 HB -0.20 0.09 0.16 -0.04 4.32 4.33 1c7iA1 THR 229 HG23 -0.32 0.02 -0.03 -0.04 1.22 0.86 1c7iA1 ALA 230 H 0.04 0.45 -0.26 -0.55 8.40 8.08 1c7iA1 ALA 230 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1c7iA1 ALA 230 HB3 0.11 0.05 0.09 -0.04 1.41 1.61 1c7iA1 ALA 231 H 0.19 0.57 -0.07 -0.55 8.40 8.54 1c7iA1 ALA 231 HA 0.20 0.01 0.43 -0.75 4.34 4.23 1c7iA1 ALA 231 HB3 0.20 0.03 0.11 -0.04 1.41 1.70 1c7iA1 ALA 232 H 0.08 0.53 -0.15 -0.55 8.40 8.31 1c7iA1 ALA 232 HA 0.05 -0.02 0.37 -0.75 4.34 3.99 1c7iA1 ALA 232 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 1c7iA1 PHE 233 H 0.17 0.38 -0.48 -0.55 8.34 7.87 1c7iA1 PHE 233 HA 0.01 0.01 0.45 -0.75 4.62 4.33 1c7iA1 PHE 233 HB2 -0.01 0.12 0.13 -0.04 3.15 3.35 1c7iA1 PHE 233 HB3 -0.09 0.12 0.17 -0.04 3.06 3.21 1c7iA1 PHE 233 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.14 1c7iA1 PHE 233 HE2 0.02 -0.03 -0.15 -0.04 7.38 7.18 1c7iA1 PHE 233 HZ -0.05 -0.00 0.02 -0.04 7.32 7.25 1c7iA1 LEU 234 H -0.02 0.63 -0.04 -0.55 8.37 8.39 1c7iA1 LEU 234 HA -0.27 -0.03 0.35 -0.75 4.35 3.65 1c7iA1 LEU 234 HB2 -0.16 0.11 0.19 -0.04 1.64 1.74 1c7iA1 LEU 234 HB3 -0.13 0.18 -0.06 -0.04 1.64 1.60 1c7iA1 LEU 234 HG -0.26 -0.09 -0.10 -0.04 1.64 1.15 1c7iA1 LEU 234 HD13 -0.37 0.03 -0.07 -0.04 0.93 0.48 1c7iA1 LEU 234 HD23 -0.59 -0.03 -0.19 -0.04 0.89 0.05 1c7iA1 GLN 235 H -0.04 0.52 -0.25 -0.55 8.47 8.15 1c7iA1 GLN 235 HA -0.05 0.02 0.42 -0.75 4.36 4.00 1c7iA1 GLN 235 HB2 -0.01 0.17 0.15 -0.04 2.15 2.42 1c7iA1 GLN 235 HB3 -0.02 -0.05 -0.01 -0.04 2.02 1.91 1c7iA1 GLN 235 HG2 0.02 0.21 0.04 -0.04 2.40 2.62 1c7iA1 GLN 235 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.30 1c7iA1 GLN 235 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 1c7iA1 GLN 235 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1c7iA1 VAL 236 H -0.09 0.45 -0.10 -0.55 8.24 7.95 1c7iA1 VAL 236 HA -0.07 -0.02 0.34 -0.75 4.13 3.63 1c7iA1 VAL 236 HB -0.21 0.17 0.12 -0.04 2.12 2.16 1c7iA1 VAL 236 HG13 -0.07 -0.02 0.05 -0.04 0.97 0.89 1c7iA1 VAL 236 HG23 -0.01 0.06 0.09 -0.04 0.95 1.06 1c7iA1 LEU 237 H -0.23 0.28 -0.76 -0.55 8.37 7.11 1c7iA1 LEU 237 HA -0.16 0.08 0.68 -0.75 4.35 4.20 1c7iA1 LEU 237 HB2 -0.27 0.10 0.09 -0.04 1.64 1.52 1c7iA1 LEU 237 HB3 -0.18 -0.09 0.05 -0.04 1.64 1.37 1c7iA1 LEU 237 HG -0.73 0.13 -0.08 -0.04 1.64 0.92 1c7iA1 LEU 237 HD13 -0.46 -0.03 -0.10 -0.04 0.93 0.30 1c7iA1 LEU 237 HD23 -0.23 -0.02 -0.06 -0.04 0.89 0.54 1c7iA1 GLY 238 H -0.10 0.72 -0.08 -0.55 8.43 8.43 1c7iA1 GLY 238 HA2 -0.05 0.00 0.33 -0.51 4.01 3.79 1c7iA1 GLY 238 HA3 -0.05 -0.00 0.47 -0.51 4.01 3.92 1c7iA1 ILE 239 H -0.10 0.54 -0.10 -0.55 8.25 8.04 1c7iA1 ILE 239 HA -0.04 0.09 0.78 -0.75 4.18 4.26 1c7iA1 ILE 239 HB -0.13 0.00 -0.02 -0.04 1.89 1.69 1c7iA1 ILE 239 HG12 -0.06 -0.01 -0.16 -0.04 1.49 1.22 1c7iA1 ILE 239 HG13 -0.10 0.11 -0.37 -0.04 1.21 0.81 1c7iA1 ILE 239 HG23 -0.07 0.01 -0.24 -0.04 0.93 0.59 1c7iA1 ILE 239 HD13 -0.11 -0.02 -0.17 -0.04 0.88 0.54 1c7iA1 ASN 240 H -0.01 0.10 0.13 -0.55 8.53 8.21 1c7iA1 ASN 240 HA 0.03 0.29 0.82 -0.75 4.76 5.14 1c7iA1 ASN 240 HB2 0.03 -0.03 0.12 -0.04 2.88 2.96 1c7iA1 ASN 240 HB3 0.01 0.13 -0.16 -0.04 2.79 2.73 1c7iA1 ASN 240 HD21 0.01 0.03 -0.04 -0.04 7.03 6.98 1c7iA1 ASN 240 HD22 0.00 0.13 -0.07 -0.04 7.74 7.76 1c7iA1 GLU 241 H 0.09 0.20 0.12 -0.55 8.60 8.47 1c7iA1 GLU 241 HA 0.18 0.12 0.34 -0.75 4.29 4.17 1c7iA1 GLU 241 HB2 0.11 0.04 0.15 -0.04 2.09 2.35 1c7iA1 GLU 241 HB3 0.06 -0.04 0.10 -0.04 1.99 2.07 1c7iA1 GLU 241 HG2 0.09 0.06 0.13 -0.04 2.34 2.57 1c7iA1 GLU 241 HG3 0.04 0.03 0.05 -0.04 2.34 2.41 1c7iA1 SER 242 H 0.04 0.01 -0.44 -0.55 8.46 7.53 1c7iA1 SER 242 HA 0.03 0.27 0.94 -0.75 4.49 4.98 1c7iA1 SER 242 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1c7iA1 SER 242 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 1c7iA1 GLN 243 H 0.03 0.74 -0.03 -0.55 8.47 8.66 1c7iA1 GLN 243 HA 0.02 0.24 0.99 -0.75 4.36 4.85 1c7iA1 GLN 243 HB2 -0.00 -0.11 0.21 -0.04 2.15 2.21 1c7iA1 GLN 243 HB3 0.00 -0.00 0.25 -0.04 2.02 2.24 1c7iA1 GLN 243 HG2 0.01 0.09 -0.10 -0.04 2.40 2.36 1c7iA1 GLN 243 HG3 0.01 -0.13 -0.14 -0.04 2.39 2.09 1c7iA1 GLN 243 HE21 -0.00 0.06 0.03 -0.04 6.97 7.02 1c7iA1 GLN 243 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1c7iA1 LEU 244 H 0.05 0.27 -0.26 -0.55 8.37 7.88 1c7iA1 LEU 244 HA 0.01 0.06 0.25 -0.75 4.35 3.92 1c7iA1 LEU 244 HB2 0.10 0.03 -0.03 -0.04 1.64 1.70 1c7iA1 LEU 244 HB3 0.18 0.03 0.08 -0.04 1.64 1.89 1c7iA1 LEU 244 HG 0.09 0.12 -0.03 -0.04 1.64 1.78 1c7iA1 LEU 244 HD13 0.18 0.01 0.01 -0.04 0.93 1.10 1c7iA1 LEU 244 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.71 1c7iA1 ASP 245 H 0.05 0.01 -1.06 -0.55 8.40 6.86 1c7iA1 ASP 245 HA 0.15 0.14 0.41 -0.75 4.63 4.58 1c7iA1 ASP 245 HB2 0.04 -0.01 0.04 -0.04 2.71 2.74 1c7iA1 ASP 245 HB3 0.06 0.02 -0.02 -0.04 2.70 2.72 1c7iA1 ARG 246 H 0.03 0.36 0.04 -0.55 8.46 8.33 1c7iA1 ARG 246 HA 0.04 0.01 0.34 -0.75 4.34 3.98 1c7iA1 ARG 246 HB2 0.00 0.04 0.15 -0.04 1.90 2.05 1c7iA1 ARG 246 HB3 -0.02 0.08 -0.06 -0.04 1.80 1.76 1c7iA1 ARG 246 HG2 0.01 -0.09 0.07 -0.04 1.67 1.62 1c7iA1 ARG 246 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1c7iA1 ARG 246 HD2 -0.03 0.07 -0.02 -0.04 3.22 3.20 1c7iA1 ARG 246 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1c7iA1 LEU 247 H -0.01 0.21 -0.76 -0.55 8.37 7.27 1c7iA1 LEU 247 HA -0.02 0.03 0.36 -0.75 4.35 3.96 1c7iA1 LEU 247 HB2 -0.21 0.26 0.01 -0.04 1.64 1.66 1c7iA1 LEU 247 HB3 -0.26 0.03 -0.06 -0.04 1.64 1.31 1c7iA1 LEU 247 HG -0.14 -0.09 -0.08 -0.04 1.64 1.29 1c7iA1 LEU 247 HD13 -0.46 0.01 -0.05 -0.04 0.93 0.39 1c7iA1 LEU 247 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.55 1c7iA1 HIS 248 H 0.11 0.51 -0.25 -0.55 8.41 8.24 1c7iA1 HIS 248 HA 0.14 0.23 0.71 -0.75 4.63 4.95 1c7iA1 HIS 248 HB2 0.07 0.05 0.01 -0.04 3.26 3.35 1c7iA1 HIS 248 HB3 0.08 -0.15 -0.22 -0.04 3.20 2.86 1c7iA1 HIS 248 HD2 0.13 0.03 0.04 -0.04 6.97 7.13 1c7iA1 HIS 248 HE1 0.41 0.38 -0.06 -0.04 7.75 8.43 1c7iA1 THR 249 H 0.09 0.20 -0.34 -0.55 8.28 7.68 1c7iA1 THR 249 HA 0.10 0.17 0.95 -0.75 4.39 4.85 1c7iA1 THR 249 HB 0.06 -0.05 0.04 -0.04 4.32 4.33 1c7iA1 THR 249 HG23 0.09 0.04 -0.22 -0.04 1.22 1.09 1c7iA1 VAL 250 H 0.05 0.48 0.10 -0.55 8.24 8.33 1c7iA1 VAL 250 HA 0.03 -0.03 0.48 -0.75 4.13 3.86 1c7iA1 VAL 250 HB 0.01 0.04 0.11 -0.04 2.12 2.24 1c7iA1 VAL 250 HG13 0.04 0.02 -0.03 -0.04 0.97 0.96 1c7iA1 VAL 250 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1c7iA1 ALA 251 H 0.04 0.08 0.19 -0.55 8.40 8.15 1c7iA1 ALA 251 HA 0.06 0.15 0.47 -0.75 4.34 4.26 1c7iA1 ALA 251 HB3 0.04 -0.00 0.14 -0.04 1.41 1.55 1c7iA1 ALA 252 H 0.10 0.20 0.20 -0.55 8.40 8.35 1c7iA1 ALA 252 HA 0.29 0.17 0.40 -0.75 4.34 4.45 1c7iA1 ALA 252 HB3 0.17 0.03 0.12 -0.04 1.41 1.69 1c7iA1 GLU 253 H 0.08 0.10 -0.19 -0.55 8.60 8.04 1c7iA1 GLU 253 HA 0.09 0.09 0.37 -0.75 4.29 4.09 1c7iA1 GLU 253 HB2 0.04 0.02 0.08 -0.04 2.09 2.20 1c7iA1 GLU 253 HB3 0.04 0.01 0.01 -0.04 1.99 2.00 1c7iA1 GLU 253 HG2 0.02 0.04 -0.01 -0.04 2.34 2.36 1c7iA1 GLU 253 HG3 0.03 0.01 -0.11 -0.04 2.34 2.24 1c7iA1 ASP 254 H 0.06 0.30 -0.41 -0.55 8.40 7.79 1c7iA1 ASP 254 HA 0.02 0.06 0.53 -0.75 4.63 4.50 1c7iA1 ASP 254 HB2 0.02 0.19 0.06 -0.04 2.71 2.94 1c7iA1 ASP 254 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 1c7iA1 LEU 255 H 0.06 0.33 -0.24 -0.55 8.37 7.98 1c7iA1 LEU 255 HA 0.06 0.10 0.48 -0.75 4.35 4.23 1c7iA1 LEU 255 HB2 -0.11 0.13 0.15 -0.04 1.64 1.76 1c7iA1 LEU 255 HB3 -0.21 -0.04 -0.02 -0.04 1.64 1.33 1c7iA1 LEU 255 HG 0.04 0.06 -0.11 -0.04 1.64 1.59 1c7iA1 LEU 255 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 1c7iA1 LEU 255 HD23 0.16 0.01 -0.05 -0.04 0.89 0.97 1c7iA1 LEU 256 H 0.08 0.37 -0.21 -0.55 8.37 8.07 1c7iA1 LEU 256 HA 0.03 0.06 0.44 -0.75 4.35 4.12 1c7iA1 LEU 256 HB2 0.09 0.14 0.09 -0.04 1.64 1.91 1c7iA1 LEU 256 HB3 0.08 -0.05 -0.06 -0.04 1.64 1.57 1c7iA1 LEU 256 HG 0.30 0.10 -0.06 -0.04 1.64 1.93 1c7iA1 LEU 256 HD13 0.11 -0.04 -0.19 -0.04 0.93 0.77 1c7iA1 LEU 256 HD23 0.19 0.03 -0.15 -0.04 0.89 0.93 1c7iA1 LYS 257 H 0.05 0.33 -0.23 -0.55 8.42 8.01 1c7iA1 LYS 257 HA 0.04 0.02 0.45 -0.75 4.32 4.07 1c7iA1 LYS 257 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 1c7iA1 LYS 257 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 1c7iA1 LYS 257 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1c7iA1 LYS 257 HG3 0.03 0.11 0.08 -0.04 1.46 1.64 1c7iA1 LYS 257 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1c7iA1 LYS 257 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1c7iA1 LYS 257 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1c7iA1 LYS 257 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1c7iA1 ALA 258 H 0.03 0.52 -0.20 -0.55 8.40 8.20 1c7iA1 ALA 258 HA -0.02 0.04 0.38 -0.75 4.34 3.98 1c7iA1 ALA 258 HB3 -0.19 0.06 0.06 -0.04 1.41 1.30 1c7iA1 ALA 259 H 0.21 0.45 -0.32 -0.55 8.40 8.20 1c7iA1 ALA 259 HA 0.48 0.03 0.41 -0.75 4.34 4.51 1c7iA1 ALA 259 HB3 -0.04 0.04 0.13 -0.04 1.41 1.49 1c7iA1 ASP 260 H 0.07 0.54 -0.08 -0.55 8.40 8.38 1c7iA1 ASP 260 HA 0.02 -0.01 0.47 -0.75 4.63 4.36 1c7iA1 ASP 260 HB2 0.03 0.12 0.20 -0.04 2.71 3.02 1c7iA1 ASP 260 HB3 0.02 -0.04 0.02 -0.04 2.70 2.67 1c7iA1 GLN 261 H 0.04 0.60 -0.18 -0.55 8.47 8.39 1c7iA1 GLN 261 HA -0.00 -0.00 0.46 -0.75 4.36 4.06 1c7iA1 GLN 261 HB2 0.01 0.15 0.16 -0.04 2.15 2.43 1c7iA1 GLN 261 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.99 1c7iA1 GLN 261 HG2 0.00 -0.10 0.03 -0.04 2.40 2.30 1c7iA1 GLN 261 HG3 0.01 0.50 0.09 -0.04 2.39 2.95 1c7iA1 GLN 261 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1c7iA1 GLN 261 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59 1c7iA1 LEU 262 H 0.09 0.61 -0.15 -0.55 8.37 8.37 1c7iA1 LEU 262 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 1c7iA1 LEU 262 HB2 0.26 0.09 0.13 -0.04 1.64 2.07 1c7iA1 LEU 262 HB3 0.22 0.16 0.21 -0.04 1.64 2.19 1c7iA1 LEU 262 HG 0.05 -0.04 -0.18 -0.04 1.64 1.43 1c7iA1 LEU 262 HD13 0.19 -0.01 -0.08 -0.04 0.93 1.00 1c7iA1 LEU 262 HD23 0.33 -0.00 -0.03 -0.04 0.89 1.14 1c7iA1 ARG 263 H -0.02 0.61 -0.12 -0.55 8.46 8.38 1c7iA1 ARG 263 HA -0.44 -0.04 0.35 -0.75 4.34 3.46 1c7iA1 ARG 263 HB2 -0.03 0.12 0.22 -0.04 1.90 2.17 1c7iA1 ARG 263 HB3 -0.07 0.07 0.09 -0.04 1.80 1.84 1c7iA1 ARG 263 HG2 -0.08 -0.01 -0.01 -0.04 1.67 1.53 1c7iA1 ARG 263 HG3 -0.17 -0.06 0.06 -0.04 1.67 1.46 1c7iA1 ARG 263 HD2 -0.16 -0.05 -0.00 -0.04 3.22 2.96 1c7iA1 ARG 263 HD3 0.06 -0.02 0.01 -0.04 3.22 3.23 1c7iA1 ILE 264 H -0.07 0.51 -0.21 -0.55 8.25 7.93 1c7iA1 ILE 264 HA -0.07 -0.00 0.48 -0.75 4.18 3.83 1c7iA1 ILE 264 HB -0.03 0.11 0.20 -0.04 1.89 2.13 1c7iA1 ILE 264 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 1c7iA1 ILE 264 HG13 -0.03 0.12 0.10 -0.04 1.21 1.36 1c7iA1 ILE 264 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1c7iA1 ILE 264 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.80 1c7iA1 ALA 265 H -0.06 0.83 0.06 -0.55 8.40 8.68 1c7iA1 ALA 265 HA -0.03 -0.02 0.44 -0.75 4.34 3.97 1c7iA1 ALA 265 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.45 1c7iA1 GLU 266 H -0.18 0.69 -0.07 -0.55 8.60 8.49 1c7iA1 GLU 266 HA -0.01 0.09 0.62 -0.75 4.29 4.23 1c7iA1 GLU 266 HB2 -0.21 0.12 0.08 -0.04 2.09 2.04 1c7iA1 GLU 266 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.89 1c7iA1 GLU 266 HG2 0.50 -0.04 0.00 -0.04 2.34 2.76 1c7iA1 GLU 266 HG3 0.17 -0.01 0.05 -0.04 2.34 2.50 1c7iA1 LYS 267 H -0.12 0.32 -0.79 -0.55 8.42 7.28 1c7iA1 LYS 267 HA -0.09 0.04 0.35 -0.75 4.32 3.86 1c7iA1 LYS 267 HB2 -0.05 0.04 -0.06 -0.04 1.87 1.76 1c7iA1 LYS 267 HB3 -0.06 -0.12 0.09 -0.04 1.79 1.67 1c7iA1 LYS 267 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 1c7iA1 LYS 267 HG3 -0.04 0.17 -0.15 -0.04 1.46 1.40 1c7iA1 LYS 267 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.54 1c7iA1 LYS 267 HD3 -0.03 -0.11 -0.01 -0.04 1.68 1.50 1c7iA1 LYS 267 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 1c7iA1 LYS 267 HE3 -0.02 0.11 0.03 -0.04 2.99 3.07 1c7iA1 GLU 268 H -0.24 0.54 0.06 -0.55 8.60 8.41 1c7iA1 GLU 268 HA -0.06 0.10 0.42 -0.75 4.29 4.01 1c7iA1 GLU 268 HB2 -0.54 0.02 0.09 -0.04 2.09 1.62 1c7iA1 GLU 268 HB3 -0.18 -0.05 0.09 -0.04 1.99 1.81 1c7iA1 GLU 268 HG2 0.01 0.03 -0.35 -0.04 2.34 1.98 1c7iA1 GLU 268 HG3 0.13 0.13 0.00 -0.04 2.34 2.56 1c7iA1 ASN 269 H 0.01 0.25 0.18 -0.55 8.53 8.42 1c7iA1 ASN 269 HA 0.01 0.20 0.80 -0.75 4.76 5.01 1c7iA1 ASN 269 HB2 -0.26 -0.11 0.10 -0.04 2.88 2.57 1c7iA1 ASN 269 HB3 -0.29 0.13 -0.06 -0.04 2.79 2.54 1c7iA1 ASN 269 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 1c7iA1 ASN 269 HD22 -0.08 0.21 0.02 -0.04 7.74 7.85 1c7iA1 ILE 270 H 0.11 0.17 0.10 -0.55 8.25 8.08 1c7iA1 ILE 270 HA -0.05 0.08 0.28 -0.75 4.18 3.74 1c7iA1 ILE 270 HB -0.37 -0.01 0.06 -0.04 1.89 1.53 1c7iA1 ILE 270 HG12 -0.04 0.02 0.04 -0.04 1.49 1.46 1c7iA1 ILE 270 HG13 0.05 -0.02 0.09 -0.04 1.21 1.29 1c7iA1 ILE 270 HG23 -0.49 0.01 -0.03 -0.04 0.93 0.37 1c7iA1 ILE 270 HD13 -0.43 0.02 0.03 -0.04 0.88 0.46 1c7iA1 PHE 271 H -0.03 0.02 -0.38 -0.55 8.34 7.39 1c7iA1 PHE 271 HA 0.02 0.14 0.48 -0.75 4.62 4.51 1c7iA1 PHE 271 HB2 0.03 -0.01 -0.02 -0.04 3.15 3.11 1c7iA1 PHE 271 HB3 0.07 0.08 0.05 -0.04 3.06 3.23 1c7iA1 PHE 271 HD2 0.05 0.04 -0.06 -0.04 7.28 7.27 1c7iA1 PHE 271 HE2 0.20 -0.02 -0.23 -0.04 7.38 7.29 1c7iA1 PHE 271 HZ 0.05 0.13 0.01 -0.04 7.32 7.46 1c7iA1 GLN 272 H 0.07 0.35 -0.39 -0.55 8.47 7.96 1c7iA1 GLN 272 HA 0.03 0.17 0.63 -0.75 4.36 4.44 1c7iA1 GLN 272 HB2 -0.05 -0.09 0.04 -0.04 2.15 2.01 1c7iA1 GLN 272 HB3 -0.19 0.04 0.08 -0.04 2.02 1.91 1c7iA1 GLN 272 HG2 -0.50 0.14 0.06 -0.04 2.40 2.06 1c7iA1 GLN 272 HG3 -0.13 -0.08 -0.35 -0.04 2.39 1.79 1c7iA1 GLN 272 HE21 -0.37 -0.04 -0.02 -0.04 6.97 6.50 1c7iA1 GLN 272 HE22 -0.23 -0.01 -0.09 -0.04 7.69 7.32 1c7iA1 LEU 273 H 0.07 0.14 -0.08 -0.55 8.37 7.95 1c7iA1 LEU 273 HA 0.12 -0.00 0.33 -0.75 4.35 4.04 1c7iA1 LEU 273 HB2 0.11 0.03 -0.09 -0.04 1.64 1.65 1c7iA1 LEU 273 HB3 0.17 -0.02 0.01 -0.04 1.64 1.75 1c7iA1 LEU 273 HG 0.09 0.06 0.05 -0.04 1.64 1.80 1c7iA1 LEU 273 HD13 0.27 0.04 0.06 -0.04 0.93 1.26 1c7iA1 LEU 273 HD23 0.12 -0.01 0.00 -0.04 0.89 0.96 1c7iA1 PHE 274 H 0.26 0.05 0.14 -0.55 8.34 8.24 1c7iA1 PHE 274 HA -0.21 0.17 0.55 -0.75 4.62 4.38 1c7iA1 PHE 274 HB2 -0.14 -0.07 0.11 -0.04 3.15 3.01 1c7iA1 PHE 274 HB3 -0.79 0.01 -0.07 -0.04 3.06 2.17 1c7iA1 PHE 274 HD2 -0.19 0.01 -0.08 -0.04 7.28 6.99 1c7iA1 PHE 274 HE2 -0.08 0.02 -0.05 -0.04 7.38 7.23 1c7iA1 PHE 274 HZ -0.07 0.01 -0.02 -0.04 7.32 7.20 1c7iA1 PHE 275 H 0.24 0.04 -0.10 -0.55 8.34 7.97 1c7iA1 PHE 275 HA 0.03 0.35 0.92 -0.75 4.62 5.16 1c7iA1 PHE 275 HB2 0.10 -0.05 0.10 -0.04 3.15 3.26 1c7iA1 PHE 275 HB3 0.15 0.06 -0.03 -0.04 3.06 3.20 1c7iA1 PHE 275 HD2 -0.05 0.03 -0.28 -0.04 7.28 6.95 1c7iA1 PHE 275 HE2 -0.27 0.01 -0.09 -0.04 7.38 6.99 1c7iA1 PHE 275 HZ -0.14 0.00 -0.03 -0.04 7.32 7.12 1c7iA1 GLN 276 H 0.10 0.46 0.12 -0.55 8.47 8.61 1c7iA1 GLN 276 HA -0.97 0.03 0.38 -0.75 4.36 3.05 1c7iA1 GLN 276 HB2 -0.32 0.03 -0.01 -0.04 2.15 1.82 1c7iA1 GLN 276 HB3 -0.07 0.03 -0.21 -0.04 2.02 1.73 1c7iA1 GLN 276 HG2 -0.05 0.02 -0.46 -0.04 2.40 1.87 1c7iA1 GLN 276 HG3 -0.06 0.12 -0.36 -0.04 2.39 2.06 1c7iA1 GLN 276 HE21 0.04 -0.04 -0.13 -0.04 6.97 6.80 1c7iA1 GLN 276 HE22 -0.03 0.49 -0.21 -0.04 7.69 7.90 1c7iA1 PRO 277 HA 0.20 -0.03 0.47 -0.51 4.44 4.57 1c7iA1 PRO 277 HB2 -0.05 0.16 0.14 -0.04 2.28 2.48 1c7iA1 PRO 277 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1c7iA1 PRO 277 HG2 -0.12 0.12 0.04 -0.04 2.03 2.02 1c7iA1 PRO 277 HG3 -0.12 -0.02 0.03 -0.04 2.03 1.88 1c7iA1 PRO 277 HD2 -0.47 0.19 0.10 -0.04 3.68 3.46 1c7iA1 PRO 277 HD3 -2.10 0.04 0.13 -0.04 3.65 1.68 1c7iA1 ALA 278 H -0.14 0.18 0.20 -0.55 8.40 8.10 1c7iA1 ALA 278 HA -0.13 0.15 0.94 -0.75 4.34 4.55 1c7iA1 ALA 278 HB3 -0.58 0.00 -0.04 -0.04 1.41 0.75 1c7iA1 LEU 279 H -0.08 0.35 0.15 -0.55 8.37 8.25 1c7iA1 LEU 279 HA -0.04 0.33 0.48 -0.75 4.35 4.36 1c7iA1 LEU 279 HB2 -0.04 -0.26 0.11 -0.04 1.64 1.41 1c7iA1 LEU 279 HB3 -0.03 0.15 -0.01 -0.04 1.64 1.71 1c7iA1 LEU 279 HG -0.03 0.07 -0.04 -0.04 1.64 1.61 1c7iA1 LEU 279 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1c7iA1 LEU 279 HD23 -0.01 0.00 -0.31 -0.04 0.89 0.53 1c7iA1 ASP 280 H -0.03 0.75 0.01 -0.55 8.40 8.58 1c7iA1 ASP 280 HA -0.02 0.08 0.48 -0.75 4.63 4.41 1c7iA1 ASP 280 HB2 -0.05 0.11 -0.12 -0.04 2.71 2.62 1c7iA1 ASP 280 HB3 -0.02 -0.06 -0.04 -0.04 2.70 2.54 1c7iA1 PRO 281 HA -0.00 0.11 0.40 -0.51 4.44 4.44 1c7iA1 PRO 281 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 1c7iA1 PRO 281 HB3 -0.00 0.08 0.07 -0.04 2.02 2.13 1c7iA1 PRO 281 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1c7iA1 PRO 281 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1c7iA1 PRO 281 HD2 -0.00 0.09 0.16 -0.04 3.68 3.88 1c7iA1 PRO 281 HD3 -0.01 0.11 0.11 -0.04 3.65 3.82 1c7iA1 LYS 282 H 0.01 0.02 -0.23 -0.55 8.42 7.67 1c7iA1 LYS 282 HA 0.02 0.16 0.49 -0.75 4.32 4.23 1c7iA1 LYS 282 HB2 0.03 -0.09 0.01 -0.04 1.87 1.78 1c7iA1 LYS 282 HB3 0.03 0.08 0.04 -0.04 1.79 1.90 1c7iA1 LYS 282 HG2 0.02 0.04 0.01 -0.04 1.46 1.48 1c7iA1 LYS 282 HG3 0.02 -0.10 0.01 -0.04 1.46 1.35 1c7iA1 LYS 282 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 1c7iA1 LYS 282 HD3 0.03 0.05 0.02 -0.04 1.68 1.75 1c7iA1 LYS 282 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1c7iA1 LYS 282 HE3 0.02 -0.07 0.02 -0.04 2.99 2.92 1c7iA1 THR 283 H 0.02 0.07 -0.33 -0.55 8.28 7.49 1c7iA1 THR 283 HA 0.03 0.27 1.08 -0.75 4.39 5.02 1c7iA1 THR 283 HB 0.04 0.04 -0.10 -0.04 4.32 4.26 1c7iA1 THR 283 HG23 0.05 0.03 -0.21 -0.04 1.22 1.04 1c7iA1 LEU 284 H 0.00 0.11 0.06 -0.55 8.37 8.00 1c7iA1 LEU 284 HA 0.02 0.30 0.80 -0.75 4.35 4.71 1c7iA1 LEU 284 HB2 0.02 -0.00 -0.11 -0.04 1.64 1.51 1c7iA1 LEU 284 HB3 -0.01 0.05 0.19 -0.04 1.64 1.83 1c7iA1 LEU 284 HG 0.01 -0.08 -0.18 -0.04 1.64 1.34 1c7iA1 LEU 284 HD13 0.04 0.03 -0.06 -0.04 0.93 0.90 1c7iA1 LEU 284 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.68 1c7iA1 PRO 285 HA -0.00 -0.10 0.22 -0.51 4.44 4.05 1c7iA1 PRO 285 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1c7iA1 PRO 285 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.01 1c7iA1 PRO 285 HG2 0.00 0.06 0.06 -0.04 2.03 2.12 1c7iA1 PRO 285 HG3 0.00 0.25 0.07 -0.04 2.03 2.32 1c7iA1 PRO 285 HD2 0.01 0.27 0.15 -0.04 3.68 4.08 1c7iA1 PRO 285 HD3 0.01 0.18 -0.48 -0.04 3.65 3.32 1c7iA1 GLU 286 H 0.01 0.32 -0.22 -0.55 8.60 8.16 1c7iA1 GLU 286 HA -0.00 0.05 0.50 -0.75 4.29 4.09 1c7iA1 GLU 286 HB2 -0.00 -0.11 0.09 -0.04 2.09 2.03 1c7iA1 GLU 286 HB3 -0.00 0.09 -0.31 -0.04 1.99 1.73 1c7iA1 GLU 286 HG2 0.00 0.03 -0.15 -0.04 2.34 2.18 1c7iA1 GLU 286 HG3 0.01 0.09 -0.37 -0.04 2.34 2.03 1c7iA1 GLU 287 H 0.01 0.10 0.07 -0.55 8.60 8.23 1c7iA1 GLU 287 HA 0.03 0.12 0.30 -0.75 4.29 3.98 1c7iA1 GLU 287 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 1c7iA1 GLU 287 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1c7iA1 GLU 287 HG2 0.00 0.06 -0.03 -0.04 2.34 2.32 1c7iA1 GLU 287 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1c7iA1 PRO 288 HA 0.11 0.16 0.37 -0.51 4.44 4.57 1c7iA1 PRO 288 HB2 0.23 -0.15 -0.03 -0.04 2.28 2.28 1c7iA1 PRO 288 HB3 0.24 0.38 -0.22 -0.04 2.02 2.37 1c7iA1 PRO 288 HG2 0.07 0.00 -0.13 -0.04 2.03 1.93 1c7iA1 PRO 288 HG3 0.08 0.17 -0.03 -0.04 2.03 2.20 1c7iA1 PRO 288 HD2 0.06 -0.03 0.07 -0.04 3.68 3.75 1c7iA1 PRO 288 HD3 0.04 0.20 0.08 -0.04 3.65 3.93 1c7iA1 GLU 289 H 0.17 0.07 -0.21 -0.55 8.60 8.08 1c7iA1 GLU 289 HA 0.03 0.11 0.30 -0.75 4.29 3.98 1c7iA1 GLU 289 HB2 0.21 -0.03 0.04 -0.04 2.09 2.27 1c7iA1 GLU 289 HB3 0.09 -0.05 -0.02 -0.04 1.99 1.97 1c7iA1 GLU 289 HG2 0.05 0.03 -0.27 -0.04 2.34 2.10 1c7iA1 GLU 289 HG3 0.06 0.07 -0.11 -0.04 2.34 2.32 1c7iA1 LYS 290 H 0.04 0.11 -0.41 -0.55 8.42 7.61 1c7iA1 LYS 290 HA -0.00 0.08 0.40 -0.75 4.32 4.04 1c7iA1 LYS 290 HB2 0.01 -0.06 0.04 -0.04 1.87 1.81 1c7iA1 LYS 290 HB3 0.01 0.13 0.06 -0.04 1.79 1.95 1c7iA1 LYS 290 HG2 -0.00 -0.06 -0.05 -0.04 1.46 1.31 1c7iA1 LYS 290 HG3 -0.01 0.05 -0.30 -0.04 1.46 1.17 1c7iA1 LYS 290 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 1c7iA1 LYS 290 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.60 1c7iA1 LYS 290 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1c7iA1 LYS 290 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.87 1c7iA1 SER 291 H 0.01 0.43 -0.14 -0.55 8.46 8.22 1c7iA1 SER 291 HA -0.04 0.02 0.33 -0.75 4.49 4.05 1c7iA1 SER 291 HB2 0.01 0.10 0.07 -0.04 3.95 4.10 1c7iA1 SER 291 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.87 1c7iA1 ILE 292 H -0.07 0.67 -0.16 -0.55 8.25 8.14 1c7iA1 ILE 292 HA -0.17 -0.06 0.36 -0.75 4.18 3.55 1c7iA1 ILE 292 HB -0.36 0.07 0.03 -0.04 1.89 1.59 1c7iA1 ILE 292 HG12 -0.50 -0.02 -0.10 -0.04 1.49 0.82 1c7iA1 ILE 292 HG13 -0.16 0.00 -0.06 -0.04 1.21 0.94 1c7iA1 ILE 292 HG23 -0.41 0.01 -0.29 -0.04 0.93 0.20 1c7iA1 ILE 292 HD13 0.06 0.01 -0.23 -0.04 0.88 0.67 1c7iA1 ALA 293 H -0.08 0.39 -0.34 -0.55 8.40 7.83 1c7iA1 ALA 293 HA 0.08 0.11 0.43 -0.75 4.34 4.20 1c7iA1 ALA 293 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1c7iA1 GLU 294 H -0.12 0.30 -0.61 -0.55 8.60 7.63 1c7iA1 GLU 294 HA -0.04 0.08 0.67 -0.75 4.29 4.24 1c7iA1 GLU 294 HB2 -0.10 0.14 0.10 -0.04 2.09 2.19 1c7iA1 GLU 294 HB3 -0.07 -0.08 0.13 -0.04 1.99 1.93 1c7iA1 GLU 294 HG2 -0.04 0.38 0.02 -0.04 2.34 2.66 1c7iA1 GLU 294 HG3 -0.04 -0.11 -0.04 -0.04 2.34 2.10 1c7iA1 GLY 295 H -0.55 0.44 -0.42 -0.55 8.43 7.35 1c7iA1 GLY 295 HA2 -1.64 0.06 0.26 -0.51 4.01 2.18 1c7iA1 GLY 295 HA3 -0.96 0.11 0.59 -0.51 4.01 3.24 1c7iA1 ALA 296 H -0.24 0.40 -0.06 -0.55 8.40 7.95 1c7iA1 ALA 296 HA -0.11 0.03 0.31 -0.75 4.34 3.82 1c7iA1 ALA 296 HB3 -0.07 -0.01 -0.09 -0.04 1.41 1.19 1c7iA1 ALA 297 H -0.16 0.00 -0.50 -0.55 8.40 7.19 1c7iA1 ALA 297 HA -0.04 0.26 0.85 -0.75 4.34 4.66 1c7iA1 ALA 297 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1c7iA1 SER 298 H -0.09 0.40 -0.24 -0.55 8.46 7.99 1c7iA1 SER 298 HA 0.08 0.02 0.44 -0.75 4.49 4.28 1c7iA1 SER 298 HB2 -0.05 0.14 0.23 -0.04 3.95 4.23 1c7iA1 SER 298 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.96 1c7iA1 GLY 299 H 0.07 0.66 0.35 -0.55 8.43 8.97 1c7iA1 GLY 299 HA2 0.03 -0.05 0.46 -0.51 4.01 3.94 1c7iA1 GLY 299 HA3 0.02 0.02 0.54 -0.51 4.01 4.08 1c7iA1 ILE 300 H 0.05 0.37 -0.33 -0.55 8.25 7.78 1c7iA1 ILE 300 HA 0.06 0.34 0.98 -0.75 4.18 4.81 1c7iA1 ILE 300 HB 0.09 0.04 0.06 -0.04 1.89 2.03 1c7iA1 ILE 300 HG12 0.03 0.09 -0.06 -0.04 1.49 1.51 1c7iA1 ILE 300 HG13 0.01 0.05 -0.27 -0.04 1.21 0.96 1c7iA1 ILE 300 HG23 0.22 0.00 -0.35 -0.04 0.93 0.76 1c7iA1 ILE 300 HD13 -0.06 -0.05 -0.04 -0.04 0.88 0.69 1c7iA1 PRO 301 HA 0.14 0.21 0.57 -0.51 4.44 4.84 1c7iA1 PRO 301 HB2 0.13 -0.10 0.13 -0.04 2.28 2.40 1c7iA1 PRO 301 HB3 0.38 0.09 0.18 -0.04 2.02 2.63 1c7iA1 PRO 301 HG2 0.02 0.02 0.17 -0.04 2.03 2.20 1c7iA1 PRO 301 HG3 0.09 -0.03 0.15 -0.04 2.03 2.20 1c7iA1 PRO 301 HD2 0.04 0.23 0.46 -0.04 3.68 4.36 1c7iA1 PRO 301 HD3 0.05 0.44 0.45 -0.04 3.65 4.55 1c7iA1 LEU 302 H 0.13 0.57 0.36 -0.55 8.37 8.88 1c7iA1 LEU 302 HA 0.20 0.32 1.09 -0.75 4.35 5.20 1c7iA1 LEU 302 HB2 0.14 0.12 -0.12 -0.04 1.64 1.74 1c7iA1 LEU 302 HB3 0.05 -0.01 0.12 -0.04 1.64 1.76 1c7iA1 LEU 302 HG 0.02 -0.10 -0.47 -0.04 1.64 1.04 1c7iA1 LEU 302 HD13 0.11 0.03 -0.16 -0.04 0.93 0.87 1c7iA1 LEU 302 HD23 0.20 -0.03 -0.15 -0.04 0.89 0.88 1c7iA1 LEU 303 H -0.26 0.71 0.40 -0.55 8.37 8.67 1c7iA1 LEU 303 HA -0.31 0.19 0.91 -0.75 4.35 4.38 1c7iA1 LEU 303 HB2 -1.71 0.04 -0.01 -0.04 1.64 -0.08 1c7iA1 LEU 303 HB3 -0.98 0.00 0.21 -0.04 1.64 0.83 1c7iA1 LEU 303 HG -0.75 -0.12 -0.23 -0.04 1.64 0.50 1c7iA1 LEU 303 HD13 -0.75 0.03 -0.10 -0.04 0.93 0.06 1c7iA1 LEU 303 HD23 -1.73 -0.00 -0.13 -0.04 0.89 -1.02 1c7iA1 ILE 304 H -0.09 0.78 0.42 -0.55 8.25 8.80 1c7iA1 ILE 304 HA -0.05 0.19 0.99 -0.75 4.18 4.55 1c7iA1 ILE 304 HB -0.02 0.04 -0.15 -0.04 1.89 1.71 1c7iA1 ILE 304 HG12 -0.11 -0.09 -0.15 -0.04 1.49 1.09 1c7iA1 ILE 304 HG13 -0.06 0.18 0.25 -0.04 1.21 1.54 1c7iA1 ILE 304 HG23 -0.11 -0.00 -0.06 -0.04 0.93 0.72 1c7iA1 ILE 304 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1c7iA1 GLY 305 H -0.16 0.52 0.41 -0.55 8.43 8.66 1c7iA1 GLY 305 HA2 -0.44 0.17 0.63 -0.51 4.01 3.86 1c7iA1 GLY 305 HA3 -1.99 0.01 0.44 -0.51 4.01 1.95 1c7iA1 THR 306 H -0.09 0.48 0.33 -0.55 8.28 8.45 1c7iA1 THR 306 HA 0.19 -0.02 0.78 -0.75 4.39 4.58 1c7iA1 THR 306 HB 0.28 -0.04 0.14 -0.04 4.32 4.66 1c7iA1 THR 306 HG23 0.21 -0.01 -0.32 -0.04 1.22 1.06 1c7iA1 THR 307 H 0.20 0.11 0.20 -0.55 8.28 8.24 1c7iA1 THR 307 HA 0.39 0.12 0.97 -0.75 4.39 5.12 1c7iA1 THR 307 HB 0.31 0.21 -0.05 -0.04 4.32 4.75 1c7iA1 THR 307 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.11 1c7iA1 ARG 308 H 0.24 0.71 0.27 -0.55 8.46 9.13 1c7iA1 ARG 308 HA 0.16 0.05 0.36 -0.75 4.34 4.16 1c7iA1 ARG 308 HB2 0.11 -0.00 0.02 -0.04 1.90 1.99 1c7iA1 ARG 308 HB3 0.12 0.01 0.18 -0.04 1.80 2.08 1c7iA1 ARG 308 HG2 0.08 -0.01 -0.15 -0.04 1.67 1.54 1c7iA1 ARG 308 HG3 0.05 -0.01 0.02 -0.04 1.67 1.69 1c7iA1 ARG 308 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 1c7iA1 ARG 308 HD3 0.05 0.04 0.00 -0.04 3.22 3.28 1c7iA1 ASP 309 H 0.21 0.51 -0.07 -0.55 8.40 8.51 1c7iA1 ASP 309 HA 0.31 0.21 0.89 -0.75 4.63 5.28 1c7iA1 ASP 309 HB2 0.16 -0.04 -0.37 -0.04 2.71 2.42 1c7iA1 ASP 309 HB3 0.10 -0.02 0.02 -0.04 2.70 2.76 1c7iA1 GLU 310 H 0.27 0.41 -0.29 -0.55 8.60 8.44 1c7iA1 GLU 310 HA 0.25 -0.11 0.37 -0.75 4.29 4.05 1c7iA1 GLU 310 HB2 0.30 -0.08 0.15 -0.04 2.09 2.42 1c7iA1 GLU 310 HB3 -0.13 0.02 0.02 -0.04 1.99 1.86 1c7iA1 GLU 310 HG2 0.20 0.39 0.17 -0.04 2.34 3.06 1c7iA1 GLU 310 HG3 0.22 0.09 0.13 -0.04 2.34 2.74 1c7iA1 GLY 311 H 0.38 0.12 -0.09 -0.55 8.43 8.29 1c7iA1 GLY 311 HA2 0.51 0.01 0.39 -0.51 4.01 4.42 1c7iA1 GLY 311 HA3 0.29 0.17 0.37 -0.51 4.01 4.33 1c7iA1 TYR 312 H 0.59 0.41 -0.24 -0.55 8.29 8.51 1c7iA1 TYR 312 HA 0.15 0.09 0.40 -0.75 4.56 4.44 1c7iA1 TYR 312 HB2 0.23 0.07 -0.00 -0.04 3.06 3.32 1c7iA1 TYR 312 HB3 0.08 0.06 0.09 -0.04 2.98 3.17 1c7iA1 TYR 312 HD2 0.11 0.06 0.00 -0.04 7.15 7.29 1c7iA1 TYR 312 HE2 0.11 -0.01 -0.03 -0.04 6.85 6.88 1c7iA1 PHE 313 H 0.39 0.26 -0.51 -0.55 8.34 7.92 1c7iA1 PHE 313 HA -0.29 0.18 0.62 -0.75 4.62 4.37 1c7iA1 PHE 313 HB2 0.17 -0.05 0.10 -0.04 3.15 3.33 1c7iA1 PHE 313 HB3 -0.28 -0.01 0.15 -0.04 3.06 2.88 1c7iA1 PHE 313 HD2 -1.07 0.00 -0.09 -0.04 7.28 6.08 1c7iA1 PHE 313 HE2 -0.14 -0.03 -0.05 -0.04 7.38 7.13 1c7iA1 PHE 313 HZ -0.05 -0.05 -0.05 -0.04 7.32 7.13 1c7iA1 PHE 314 H 0.23 0.43 0.08 -0.55 8.34 8.52 1c7iA1 PHE 314 HA -0.41 0.18 0.78 -0.75 4.62 4.42 1c7iA1 PHE 314 HB2 -0.42 0.05 0.10 -0.04 3.15 2.83 1c7iA1 PHE 314 HB3 -0.64 -0.04 0.11 -0.04 3.06 2.45 1c7iA1 PHE 314 HD2 0.06 0.05 0.06 -0.04 7.28 7.41 1c7iA1 PHE 314 HE2 0.07 -0.05 -0.07 -0.04 7.38 7.29 1c7iA1 PHE 314 HZ -0.39 -0.05 -0.02 -0.04 7.32 6.82 1c7iA1 PHE 315 H 0.02 0.25 -0.13 -0.55 8.34 7.92 1c7iA1 PHE 315 HA -0.07 0.12 0.92 -0.75 4.62 4.84 1c7iA1 PHE 315 HB2 -0.12 -0.04 0.02 -0.04 3.15 2.97 1c7iA1 PHE 315 HB3 -0.12 0.06 -0.03 -0.04 3.06 2.94 1c7iA1 PHE 315 HD2 -0.08 -0.01 -0.02 -0.04 7.28 7.12 1c7iA1 PHE 315 HE2 -0.20 -0.01 -0.04 -0.04 7.38 7.09 1c7iA1 PHE 315 HZ -0.23 -0.10 -0.01 -0.04 7.32 6.94 1c7iA1 THR 316 H 0.04 0.08 0.11 -0.55 8.28 7.96 1c7iA1 THR 316 HA -0.03 0.28 0.67 -0.75 4.39 4.55 1c7iA1 THR 316 HB -0.05 0.05 0.13 -0.04 4.32 4.40 1c7iA1 THR 316 HG23 -0.10 0.04 -0.04 -0.04 1.22 1.08 1c7iA1 PRO 317 HA -0.02 0.08 0.41 -0.51 4.44 4.40 1c7iA1 PRO 317 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 1c7iA1 PRO 317 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1c7iA1 PRO 317 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 1c7iA1 PRO 317 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1c7iA1 PRO 317 HD2 -0.05 0.09 0.20 -0.04 3.68 3.88 1c7iA1 PRO 317 HD3 -0.04 0.22 0.26 -0.04 3.65 4.05 1c7iA1 ASP 318 H -0.02 0.01 -0.61 -0.55 8.40 7.23 1c7iA1 ASP 318 HA -0.02 0.23 0.82 -0.75 4.63 4.90 1c7iA1 ASP 318 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 1c7iA1 ASP 318 HB3 -0.01 0.01 0.12 -0.04 2.70 2.78 1c7iA1 SER 319 H -0.00 0.52 -0.21 -0.55 8.46 8.22 1c7iA1 SER 319 HA 0.03 0.03 0.57 -0.75 4.49 4.36 1c7iA1 SER 319 HB2 0.05 0.07 0.09 -0.04 3.95 4.12 1c7iA1 SER 319 HB3 0.21 0.06 0.08 -0.04 3.93 4.24 1c7iA1 ASP 320 H 0.03 0.08 0.17 -0.55 8.40 8.13 1c7iA1 ASP 320 HA -0.02 0.05 0.39 -0.75 4.63 4.30 1c7iA1 ASP 320 HB2 0.06 -0.02 0.12 -0.04 2.71 2.83 1c7iA1 ASP 320 HB3 0.05 0.02 -0.12 -0.04 2.70 2.61 1c7iA1 VAL 321 H -0.03 0.14 0.13 -0.55 8.24 7.93 1c7iA1 VAL 321 HA -0.25 0.13 0.80 -0.75 4.13 4.06 1c7iA1 VAL 321 HB -0.04 -0.01 0.10 -0.04 2.12 2.13 1c7iA1 VAL 321 HG13 -0.07 0.06 -0.19 -0.04 0.97 0.73 1c7iA1 VAL 321 HG23 -0.11 0.01 -0.06 -0.04 0.95 0.76 1c7iA1 TYR 322 H -0.23 0.13 0.09 -0.55 8.29 7.73 1c7iA1 TYR 322 HA 0.01 0.03 0.34 -0.75 4.56 4.19 1c7iA1 TYR 322 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 1c7iA1 TYR 322 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.97 1c7iA1 TYR 322 HD2 0.18 0.00 -0.06 -0.04 7.15 7.23 1c7iA1 TYR 322 HE2 0.16 0.00 -0.01 -0.04 6.85 6.96 1c7iA1 SER 323 H 0.10 0.08 0.17 -0.55 8.46 8.26 1c7iA1 SER 323 HA 0.05 0.20 0.51 -0.75 4.49 4.49 1c7iA1 SER 323 HB2 0.02 -0.06 0.19 -0.04 3.95 4.06 1c7iA1 SER 323 HB3 0.03 0.15 0.16 -0.04 3.93 4.23 1c7iA1 GLN 324 H 0.02 0.21 0.19 -0.55 8.47 8.34 1c7iA1 GLN 324 HA 0.02 0.14 0.46 -0.75 4.36 4.22 1c7iA1 GLN 324 HB2 0.01 -0.03 0.19 -0.04 2.15 2.29 1c7iA1 GLN 324 HB3 0.01 0.06 -0.02 -0.04 2.02 2.02 1c7iA1 GLN 324 HG2 0.01 0.01 0.09 -0.04 2.40 2.47 1c7iA1 GLN 324 HG3 0.01 0.06 0.06 -0.04 2.39 2.47 1c7iA1 GLN 324 HE21 0.02 0.09 0.04 -0.04 6.97 7.07 1c7iA1 GLN 324 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 1c7iA1 GLU 325 H 0.01 0.08 -0.08 -0.55 8.60 8.07 1c7iA1 GLU 325 HA -0.00 0.11 0.35 -0.75 4.29 3.99 1c7iA1 GLU 325 HB2 0.00 0.00 0.12 -0.04 2.09 2.17 1c7iA1 GLU 325 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 1c7iA1 GLU 325 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.33 1c7iA1 GLU 325 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.23 1c7iA1 THR 326 H -0.00 0.02 -0.30 -0.55 8.28 7.45 1c7iA1 THR 326 HA -0.04 0.13 0.41 -0.75 4.39 4.14 1c7iA1 THR 326 HB -0.16 0.06 0.01 -0.04 4.32 4.19 1c7iA1 THR 326 HG23 -0.06 0.01 0.02 -0.04 1.22 1.15 1c7iA1 LEU 327 H 0.02 0.48 -0.23 -0.55 8.37 8.09 1c7iA1 LEU 327 HA -0.06 0.02 0.43 -0.75 4.35 3.99 1c7iA1 LEU 327 HB2 0.03 0.18 0.13 -0.04 1.64 1.95 1c7iA1 LEU 327 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 1c7iA1 LEU 327 HG -0.04 0.03 -0.03 -0.04 1.64 1.56 1c7iA1 LEU 327 HD13 0.18 -0.02 -0.06 -0.04 0.93 0.99 1c7iA1 LEU 327 HD23 0.03 0.02 -0.08 -0.04 0.89 0.83 1c7iA1 ASP 328 H -0.01 0.77 -0.01 -0.55 8.40 8.60 1c7iA1 ASP 328 HA -0.02 0.05 0.39 -0.75 4.63 4.30 1c7iA1 ASP 328 HB2 -0.01 0.07 0.08 -0.04 2.71 2.82 1c7iA1 ASP 328 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 1c7iA1 ALA 329 H -0.02 0.42 -0.25 -0.55 8.40 8.00 1c7iA1 ALA 329 HA 0.00 -0.00 0.37 -0.75 4.34 3.96 1c7iA1 ALA 329 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1c7iA1 ALA 330 H -0.08 0.36 -0.39 -0.55 8.40 7.74 1c7iA1 ALA 330 HA 0.02 0.06 0.44 -0.75 4.34 4.11 1c7iA1 ALA 330 HB3 -0.39 0.03 0.10 -0.04 1.41 1.10 1c7iA1 LEU 331 H -0.16 0.62 0.05 -0.55 8.37 8.34 1c7iA1 LEU 331 HA -0.15 0.03 0.37 -0.75 4.35 3.85 1c7iA1 LEU 331 HB2 -0.05 0.06 0.13 -0.04 1.64 1.73 1c7iA1 LEU 331 HB3 -0.03 -0.01 -0.02 -0.04 1.64 1.54 1c7iA1 LEU 331 HG -0.20 0.05 0.05 -0.04 1.64 1.50 1c7iA1 LEU 331 HD13 0.04 0.01 -0.06 -0.04 0.93 0.87 1c7iA1 LEU 331 HD23 -0.23 -0.01 -0.04 -0.04 0.89 0.57 1c7iA1 GLU 332 H -0.02 0.59 -0.30 -0.55 8.60 8.32 1c7iA1 GLU 332 HA -0.01 0.03 0.22 -0.75 4.29 3.77 1c7iA1 GLU 332 HB2 0.00 -0.03 -0.01 -0.04 2.09 2.01 1c7iA1 GLU 332 HB3 0.02 0.14 0.08 -0.04 1.99 2.19 1c7iA1 GLU 332 HG2 0.04 0.08 -0.34 -0.04 2.34 2.08 1c7iA1 GLU 332 HG3 0.01 -0.17 -0.08 -0.04 2.34 2.06 1c7iA1 TYR 333 H 0.11 0.45 -0.23 -0.55 8.29 8.07 1c7iA1 TYR 333 HA -0.02 -0.03 0.48 -0.75 4.56 4.23 1c7iA1 TYR 333 HB2 -0.02 -0.03 0.15 -0.04 3.06 3.11 1c7iA1 TYR 333 HB3 -0.03 0.11 0.21 -0.04 2.98 3.23 1c7iA1 TYR 333 HD2 -0.00 0.00 0.01 -0.04 7.15 7.11 1c7iA1 TYR 333 HE2 -0.01 -0.03 0.07 -0.04 6.85 6.83 1c7iA1 LEU 334 H -0.02 0.48 -0.15 -0.55 8.37 8.13 1c7iA1 LEU 334 HA -0.29 0.10 0.60 -0.75 4.35 4.01 1c7iA1 LEU 334 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.62 1c7iA1 LEU 334 HB3 -0.06 -0.00 0.02 -0.04 1.64 1.55 1c7iA1 LEU 334 HG 0.08 0.13 0.04 -0.04 1.64 1.85 1c7iA1 LEU 334 HD13 0.00 -0.05 -0.11 -0.04 0.93 0.73 1c7iA1 LEU 334 HD23 0.08 0.04 0.01 -0.04 0.89 0.97 1c7iA1 LEU 335 H -0.07 0.58 0.04 -0.55 8.37 8.37 1c7iA1 LEU 335 HA -0.07 0.23 0.98 -0.75 4.35 4.73 1c7iA1 LEU 335 HB2 -0.03 0.04 -0.03 -0.04 1.64 1.58 1c7iA1 LEU 335 HB3 -0.03 -0.07 0.04 -0.04 1.64 1.54 1c7iA1 LEU 335 HG -0.05 -0.07 -0.12 -0.04 1.64 1.36 1c7iA1 LEU 335 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.78 1c7iA1 LEU 335 HD23 -0.07 0.04 -0.06 -0.04 0.89 0.77 1c7iA1 GLY 336 H -0.06 0.39 -0.10 -0.55 8.43 8.11 1c7iA1 GLY 336 HA2 -0.03 0.08 0.43 -0.51 4.01 3.98 1c7iA1 GLY 336 HA3 -0.03 0.11 0.66 -0.51 4.01 4.23 1c7iA1 LYS 337 H -0.01 0.13 0.15 -0.55 8.42 8.14 1c7iA1 LYS 337 HA -0.00 0.01 0.33 -0.75 4.32 3.91 1c7iA1 LYS 337 HB2 -0.00 0.03 0.16 -0.04 1.87 2.02 1c7iA1 LYS 337 HB3 0.00 0.00 -0.00 -0.04 1.79 1.75 1c7iA1 LYS 337 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1c7iA1 LYS 337 HG3 0.00 0.01 0.11 -0.04 1.46 1.54 1c7iA1 LYS 337 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1c7iA1 LYS 337 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1c7iA1 LYS 337 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1c7iA1 LYS 337 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1c7iA1 PRO 338 HA 0.00 0.04 0.44 -0.51 4.44 4.41 1c7iA1 PRO 338 HB2 0.00 0.05 0.10 -0.04 2.28 2.39 1c7iA1 PRO 338 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1c7iA1 PRO 338 HG2 0.00 0.08 0.06 -0.04 2.03 2.13 1c7iA1 PRO 338 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1c7iA1 PRO 338 HD2 -0.01 0.15 -0.06 -0.04 3.68 3.72 1c7iA1 PRO 338 HD3 -0.00 0.02 0.14 -0.04 3.65 3.77 1c7iA1 LEU 339 H -0.00 0.25 -0.10 -0.55 8.37 7.97 1c7iA1 LEU 339 HA 0.01 0.04 0.40 -0.75 4.35 4.04 1c7iA1 LEU 339 HB2 -0.01 0.08 0.15 -0.04 1.64 1.82 1c7iA1 LEU 339 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.54 1c7iA1 LEU 339 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 1c7iA1 LEU 339 HD13 -0.05 0.05 0.04 -0.04 0.93 0.92 1c7iA1 LEU 339 HD23 0.01 0.01 0.05 -0.04 0.89 0.91 1c7iA1 ALA 340 H -0.00 0.67 -0.36 -0.55 8.40 8.15 1c7iA1 ALA 340 HA 0.01 0.00 0.23 -0.75 4.34 3.84 1c7iA1 ALA 340 HB3 -0.01 0.02 -0.19 -0.04 1.41 1.19 1c7iA1 GLU 341 H 0.01 0.56 -0.19 -0.55 8.60 8.44 1c7iA1 GLU 341 HA 0.01 -0.03 0.42 -0.75 4.29 3.94 1c7iA1 GLU 341 HB2 0.01 0.15 0.16 -0.04 2.09 2.37 1c7iA1 GLU 341 HB3 0.01 -0.08 0.03 -0.04 1.99 1.91 1c7iA1 GLU 341 HG2 0.01 -0.10 0.02 -0.04 2.34 2.23 1c7iA1 GLU 341 HG3 0.00 0.38 0.13 -0.04 2.34 2.82 1c7iA1 LYS 342 H 0.01 0.50 -0.06 -0.55 8.42 8.32 1c7iA1 LYS 342 HA 0.01 -0.03 0.38 -0.75 4.32 3.93 1c7iA1 LYS 342 HB2 0.01 0.15 0.15 -0.04 1.87 2.14 1c7iA1 LYS 342 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1c7iA1 LYS 342 HG2 0.01 -0.10 0.03 -0.04 1.46 1.37 1c7iA1 LYS 342 HG3 0.01 0.32 0.05 -0.04 1.46 1.80 1c7iA1 LYS 342 HD2 0.01 0.05 -0.04 -0.04 1.69 1.67 1c7iA1 LYS 342 HD3 0.02 0.00 -0.00 -0.04 1.68 1.65 1c7iA1 LYS 342 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1c7iA1 LYS 342 HE3 0.01 -0.07 -0.12 -0.04 2.99 2.77 1c7iA1 VAL 343 H 0.03 0.68 -0.22 -0.55 8.24 8.18 1c7iA1 VAL 343 HA -0.00 0.07 0.67 -0.75 4.13 4.12 1c7iA1 VAL 343 HB 0.10 0.09 -0.01 -0.04 2.12 2.26 1c7iA1 VAL 343 HG13 0.17 -0.04 -0.05 -0.04 0.97 1.01 1c7iA1 VAL 343 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 1c7iA1 ALA 344 H 0.04 0.43 -0.28 -0.55 8.40 8.04 1c7iA1 ALA 344 HA 0.09 -0.03 0.29 -0.75 4.34 3.94 1c7iA1 ALA 344 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 1c7iA1 ASP 345 H -0.00 0.22 -0.66 -0.55 8.40 7.41 1c7iA1 ASP 345 HA -0.01 -0.02 0.28 -0.75 4.63 4.12 1c7iA1 ASP 345 HB2 -0.01 0.01 0.04 -0.04 2.71 2.71 1c7iA1 ASP 345 HB3 -0.04 0.07 0.04 -0.04 2.70 2.73 1c7iA1 LEU 346 H -0.13 0.45 -0.10 -0.55 8.37 8.04 1c7iA1 LEU 346 HA -0.23 -0.03 0.37 -0.75 4.35 3.71 1c7iA1 LEU 346 HB2 -0.57 0.19 0.09 -0.04 1.64 1.31 1c7iA1 LEU 346 HB3 -1.01 -0.09 -0.05 -0.04 1.64 0.46 1c7iA1 LEU 346 HG -0.15 0.02 0.05 -0.04 1.64 1.51 1c7iA1 LEU 346 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.74 1c7iA1 LEU 346 HD23 -0.17 -0.02 -0.00 -0.04 0.89 0.66 1c7iA1 TYR 347 H -0.05 0.37 -0.45 -0.55 8.29 7.61 1c7iA1 TYR 347 HA 0.04 0.19 1.01 -0.75 4.56 5.05 1c7iA1 TYR 347 HB2 -0.01 0.01 0.07 -0.04 3.06 3.09 1c7iA1 TYR 347 HB3 0.01 -0.11 -0.06 -0.04 2.98 2.79 1c7iA1 TYR 347 HD2 0.05 0.02 -0.14 -0.04 7.15 7.04 1c7iA1 TYR 347 HE2 0.06 -0.00 -0.19 -0.04 6.85 6.67 1c7iA1 PRO 348 HA 0.04 -0.00 0.51 -0.51 4.44 4.48 1c7iA1 PRO 348 HB2 0.02 0.00 0.02 -0.04 2.28 2.28 1c7iA1 PRO 348 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1c7iA1 PRO 348 HG2 0.03 -0.09 0.10 -0.04 2.03 2.03 1c7iA1 PRO 348 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1c7iA1 PRO 348 HD2 0.02 0.16 0.04 -0.04 3.68 3.85 1c7iA1 PRO 348 HD3 -0.02 0.44 -0.19 -0.04 3.65 3.84 1c7iA1 ARG 349 H 0.03 0.09 0.18 -0.55 8.46 8.20 1c7iA1 ARG 349 HA 0.02 -0.01 0.29 -0.75 4.34 3.89 1c7iA1 ARG 349 HB2 0.02 -0.01 0.14 -0.04 1.90 2.00 1c7iA1 ARG 349 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 1c7iA1 ARG 349 HG2 -0.00 -0.01 -0.15 -0.04 1.67 1.47 1c7iA1 ARG 349 HG3 0.02 0.06 -0.04 -0.04 1.67 1.66 1c7iA1 ARG 349 HD2 0.01 -0.07 -0.00 -0.04 3.22 3.12 1c7iA1 ARG 349 HD3 0.00 0.00 -0.08 -0.04 3.22 3.10 1c7iA1 SER 350 H -0.03 0.20 0.16 -0.55 8.46 8.24 1c7iA1 SER 350 HA -0.04 0.05 0.35 -0.75 4.49 4.10 1c7iA1 SER 350 HB2 -0.03 -0.16 0.21 -0.04 3.95 3.93 1c7iA1 SER 350 HB3 -0.01 0.41 0.50 -0.04 3.93 4.78 1c7iA1 LEU 351 H -0.08 0.23 0.16 -0.55 8.37 8.13 1c7iA1 LEU 351 HA -0.25 0.09 0.43 -0.75 4.35 3.86 1c7iA1 LEU 351 HB2 -0.12 0.09 0.11 -0.04 1.64 1.68 1c7iA1 LEU 351 HB3 -0.10 -0.03 0.11 -0.04 1.64 1.58 1c7iA1 LEU 351 HG -0.19 -0.06 -0.19 -0.04 1.64 1.15 1c7iA1 LEU 351 HD13 -0.26 0.04 -0.05 -0.04 0.93 0.61 1c7iA1 LEU 351 HD23 -0.07 0.05 -0.09 -0.04 0.89 0.74 1c7iA1 GLU 352 H -0.09 0.11 -0.10 -0.55 8.60 7.96 1c7iA1 GLU 352 HA -0.27 0.08 0.33 -0.75 4.29 3.67 1c7iA1 GLU 352 HB2 -0.04 0.02 0.09 -0.04 2.09 2.12 1c7iA1 GLU 352 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1c7iA1 GLU 352 HG2 -0.04 0.01 -0.25 -0.04 2.34 2.02 1c7iA1 GLU 352 HG3 -0.01 -0.00 -0.00 -0.04 2.34 2.28 1c7iA1 SER 353 H -0.02 0.17 -0.27 -0.55 8.46 7.79 1c7iA1 SER 353 HA 0.25 0.08 0.32 -0.75 4.49 4.38 1c7iA1 SER 353 HB2 0.06 -0.00 -0.23 -0.04 3.95 3.74 1c7iA1 SER 353 HB3 0.24 -0.01 -0.21 -0.04 3.93 3.90 1c7iA1 GLN 354 H -0.10 0.43 -0.33 -0.55 8.47 7.93 1c7iA1 GLN 354 HA 0.02 0.01 0.37 -0.75 4.36 4.01 1c7iA1 GLN 354 HB2 -0.24 0.04 0.15 -0.04 2.15 2.06 1c7iA1 GLN 354 HB3 -0.42 0.19 0.20 -0.04 2.02 1.96 1c7iA1 GLN 354 HG2 -1.08 0.01 -0.13 -0.04 2.40 1.16 1c7iA1 GLN 354 HG3 -0.23 -0.05 0.04 -0.04 2.39 2.10 1c7iA1 GLN 354 HE21 -1.05 0.34 0.10 -0.04 6.97 6.32 1c7iA1 GLN 354 HE22 -3.00 -0.01 -0.02 -0.04 7.69 4.62 1c7iA1 ILE 355 H -0.22 0.65 -0.09 -0.55 8.25 8.05 1c7iA1 ILE 355 HA 0.11 -0.00 0.44 -0.75 4.18 3.97 1c7iA1 ILE 355 HB -0.41 0.17 0.13 -0.04 1.89 1.74 1c7iA1 ILE 355 HG12 0.10 -0.02 -0.06 -0.04 1.49 1.47 1c7iA1 ILE 355 HG13 -0.25 0.09 0.02 -0.04 1.21 1.04 1c7iA1 ILE 355 HG23 -0.52 -0.05 -0.24 -0.04 0.93 0.07 1c7iA1 ILE 355 HD13 -0.40 -0.00 -0.12 -0.04 0.88 0.32 1c7iA1 HIS 356 H -0.11 0.69 -0.07 -0.55 8.41 8.37 1c7iA1 HIS 356 HA 0.17 -0.06 0.44 -0.75 4.63 4.43 1c7iA1 HIS 356 HB2 0.27 0.12 0.07 -0.04 3.26 3.68 1c7iA1 HIS 356 HB3 0.27 -0.03 0.03 -0.04 3.20 3.43 1c7iA1 HIS 356 HD2 0.09 0.02 -0.15 -0.04 6.97 6.88 1c7iA1 HIS 356 HE1 0.24 -0.01 -0.02 -0.04 7.75 7.92 1c7iA1 MET 357 H 0.12 0.53 -0.43 -0.55 8.47 8.14 1c7iA1 MET 357 HA -0.29 0.04 0.45 -0.75 4.52 3.96 1c7iA1 MET 357 HB2 0.12 0.22 0.19 -0.04 2.15 2.65 1c7iA1 MET 357 HB3 -0.13 -0.08 -0.03 -0.04 2.03 1.75 1c7iA1 MET 357 HG2 -1.11 -0.03 -0.03 -0.04 2.63 1.42 1c7iA1 MET 357 HG3 -0.50 0.16 -0.04 -0.04 2.56 2.14 1c7iA1 MET 357 HE3 -0.87 -0.00 -0.03 -0.04 2.10 1.16 1c7iA1 VAL 358 H 0.24 0.39 -0.19 -0.55 8.24 8.14 1c7iA1 VAL 358 HA 0.18 0.08 0.44 -0.75 4.13 4.07 1c7iA1 VAL 358 HB 0.23 0.13 0.30 -0.04 2.12 2.74 1c7iA1 VAL 358 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 1c7iA1 VAL 358 HG23 -0.01 0.05 0.04 -0.04 0.95 0.99 1c7iA1 THR 359 H 0.30 0.52 0.07 -0.55 8.28 8.62 1c7iA1 THR 359 HA 0.48 -0.05 0.39 -0.75 4.39 4.46 1c7iA1 THR 359 HB 0.30 0.15 0.14 -0.04 4.32 4.88 1c7iA1 THR 359 HG23 0.28 0.03 0.01 -0.04 1.22 1.50 1c7iA1 ASP 360 H 0.27 0.66 -0.15 -0.55 8.40 8.63 1c7iA1 ASP 360 HA 0.39 -0.01 0.57 -0.75 4.63 4.83 1c7iA1 ASP 360 HB2 0.24 0.15 0.15 -0.04 2.71 3.20 1c7iA1 ASP 360 HB3 0.29 -0.00 -0.03 -0.04 2.70 2.91 1c7iA1 LEU 361 H 0.16 0.54 -0.03 -0.55 8.37 8.49 1c7iA1 LEU 361 HA 0.10 0.15 0.87 -0.75 4.35 4.72 1c7iA1 LEU 361 HB2 0.04 0.12 0.08 -0.04 1.64 1.84 1c7iA1 LEU 361 HB3 -0.00 0.01 0.05 -0.04 1.64 1.66 1c7iA1 LEU 361 HG -0.08 -0.03 0.04 -0.04 1.64 1.53 1c7iA1 LEU 361 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.64 1c7iA1 LEU 361 HD23 0.09 0.01 -0.24 -0.04 0.89 0.72 1c7iA1 LEU 362 H 0.10 0.42 0.10 -0.55 8.37 8.44 1c7iA1 LEU 362 HA -0.15 0.21 0.80 -0.75 4.35 4.46 1c7iA1 LEU 362 HB2 -0.11 0.12 0.26 -0.04 1.64 1.86 1c7iA1 LEU 362 HB3 -0.87 -0.10 0.01 -0.04 1.64 0.64 1c7iA1 LEU 362 HG -0.20 0.02 0.07 -0.04 1.64 1.49 1c7iA1 LEU 362 HD13 0.19 0.05 -0.10 -0.04 0.93 1.02 1c7iA1 LEU 362 HD23 -0.28 -0.01 -0.08 -0.04 0.89 0.48 1c7iA1 PHE 363 H 0.21 0.12 -0.23 -0.55 8.34 7.89 1c7iA1 PHE 363 HA 0.12 0.21 0.95 -0.75 4.62 5.15 1c7iA1 PHE 363 HB2 0.24 0.09 0.18 -0.04 3.15 3.62 1c7iA1 PHE 363 HB3 0.22 -0.10 -0.00 -0.04 3.06 3.13 1c7iA1 PHE 363 HD2 0.15 -0.02 -0.25 -0.04 7.28 7.12 1c7iA1 PHE 363 HE2 -0.02 0.04 -0.03 -0.04 7.38 7.32 1c7iA1 PHE 363 HZ -0.21 -0.05 -0.01 -0.04 7.32 7.00 1c7iA1 TRP 364 H 0.54 0.73 0.29 -0.55 7.97 8.98 1c7iA1 TRP 364 HA 0.18 -0.00 0.41 -0.75 4.62 4.45 1c7iA1 TRP 364 HB2 0.20 0.01 0.13 -0.04 3.23 3.53 1c7iA1 TRP 364 HB3 0.17 0.06 0.22 -0.04 3.23 3.64 1c7iA1 TRP 364 HD1 0.13 -0.05 -0.04 -0.04 7.22 7.21 1c7iA1 TRP 364 HE1 0.11 0.01 -0.10 -0.04 10.20 10.18 1c7iA1 TRP 364 HE3 0.15 0.08 -0.11 -0.04 7.59 7.68 1c7iA1 TRP 364 HZ2 0.13 0.16 -0.10 -0.04 7.44 7.59 1c7iA1 TRP 364 HZ3 0.20 0.03 -0.17 -0.04 7.13 7.14 1c7iA1 TRP 364 HH2 0.19 0.02 -0.03 -0.04 7.19 7.33 1c7iA1 ARG 365 H 0.36 0.62 0.06 -0.55 8.46 8.95 1c7iA1 ARG 365 HA -0.04 0.00 0.41 -0.75 4.34 3.95 1c7iA1 ARG 365 HB2 0.20 0.09 0.17 -0.04 1.90 2.32 1c7iA1 ARG 365 HB3 0.07 0.07 0.11 -0.04 1.80 2.01 1c7iA1 ARG 365 HG2 -0.13 -0.04 -0.15 -0.04 1.67 1.31 1c7iA1 ARG 365 HG3 -0.54 -0.05 -0.01 -0.04 1.67 1.04 1c7iA1 ARG 365 HD2 -0.10 -0.06 -0.01 -0.04 3.22 3.00 1c7iA1 ARG 365 HD3 -0.10 0.03 -0.02 -0.04 3.22 3.08 1c7iA1 PRO 366 HA 0.08 0.07 0.43 -0.51 4.44 4.51 1c7iA1 PRO 366 HB2 0.02 -0.00 -0.14 -0.04 2.28 2.12 1c7iA1 PRO 366 HB3 0.02 0.05 -0.00 -0.04 2.02 2.05 1c7iA1 PRO 366 HG2 -0.03 0.13 -0.29 -0.04 2.03 1.80 1c7iA1 PRO 366 HG3 0.01 0.10 -0.05 -0.04 2.03 2.05 1c7iA1 PRO 366 HD2 0.11 -0.10 -0.80 -0.04 3.68 2.85 1c7iA1 PRO 366 HD3 0.08 0.16 -0.16 -0.04 3.65 3.70 1c7iA1 ALA 367 H 0.01 0.50 -0.37 -0.55 8.40 8.00 1c7iA1 ALA 367 HA -0.00 0.01 0.35 -0.75 4.34 3.95 1c7iA1 ALA 367 HB3 -0.06 0.02 0.01 -0.04 1.41 1.34 1c7iA1 VAL 368 H -0.33 0.62 -0.06 -0.55 8.24 7.91 1c7iA1 VAL 368 HA -0.29 0.02 0.37 -0.75 4.13 3.47 1c7iA1 VAL 368 HB -0.36 0.10 0.08 -0.04 2.12 1.89 1c7iA1 VAL 368 HG13 -0.31 -0.01 -0.12 -0.04 0.97 0.48 1c7iA1 VAL 368 HG23 -1.24 0.05 -0.01 -0.04 0.95 -0.29 1c7iA1 ALA 369 H 0.05 0.52 -0.28 -0.55 8.40 8.14 1c7iA1 ALA 369 HA -0.04 0.03 0.38 -0.75 4.34 3.96 1c7iA1 ALA 369 HB3 0.22 0.02 0.08 -0.04 1.41 1.69 1c7iA1 PHE 370 H 0.16 0.49 -0.24 -0.55 8.34 8.20 1c7iA1 PHE 370 HA 0.01 0.03 0.45 -0.75 4.62 4.35 1c7iA1 PHE 370 HB2 -0.01 0.07 0.16 -0.04 3.15 3.33 1c7iA1 PHE 370 HB3 -0.04 0.07 0.05 -0.04 3.06 3.11 1c7iA1 PHE 370 HD2 0.00 -0.03 -0.11 -0.04 7.28 7.10 1c7iA1 PHE 370 HE2 0.03 -0.02 -0.22 -0.04 7.38 7.13 1c7iA1 PHE 370 HZ 0.04 0.15 -0.08 -0.04 7.32 7.39 1c7iA1 ALA 371 H 0.03 0.65 -0.05 -0.55 8.40 8.48 1c7iA1 ALA 371 HA -0.02 0.06 0.35 -0.75 4.34 3.98 1c7iA1 ALA 371 HB3 -0.29 -0.01 0.01 -0.04 1.41 1.08 1c7iA1 SER 372 H -0.02 0.62 -0.22 -0.55 8.46 8.29 1c7iA1 SER 372 HA 0.07 -0.06 0.31 -0.75 4.49 4.05 1c7iA1 SER 372 HB2 -0.07 0.10 0.12 -0.04 3.95 4.06 1c7iA1 SER 372 HB3 -0.03 -0.07 -0.03 -0.04 3.93 3.76 1c7iA1 ALA 373 H -0.04 0.42 -0.26 -0.55 8.40 7.97 1c7iA1 ALA 373 HA 0.14 0.01 0.40 -0.75 4.34 4.13 1c7iA1 ALA 373 HB3 -0.10 0.00 0.05 -0.04 1.41 1.33 1c7iA1 GLN 374 H -0.13 0.56 -0.15 -0.55 8.47 8.19 1c7iA1 GLN 374 HA 0.03 0.07 0.40 -0.75 4.36 4.10 1c7iA1 GLN 374 HB2 -0.20 -0.05 0.04 -0.04 2.15 1.89 1c7iA1 GLN 374 HB3 -0.06 0.05 0.05 -0.04 2.02 2.02 1c7iA1 GLN 374 HG2 0.03 0.01 -0.08 -0.04 2.40 2.31 1c7iA1 GLN 374 HG3 -0.00 -0.03 -0.19 -0.04 2.39 2.13 1c7iA1 GLN 374 HE21 0.05 0.34 0.08 -0.04 6.97 7.40 1c7iA1 GLN 374 HE22 0.07 0.40 0.04 -0.04 7.69 8.16 1c7iA1 SER 375 H -0.08 0.39 -0.38 -0.55 8.46 7.85 1c7iA1 SER 375 HA -0.12 0.19 0.45 -0.75 4.49 4.25 1c7iA1 SER 375 HB2 -0.17 -0.05 0.32 -0.04 3.95 4.01 1c7iA1 SER 375 HB3 -0.04 0.10 0.15 -0.04 3.93 4.10 1c7iA1 HIS 376 H -0.07 0.37 -0.59 -0.55 8.41 7.58 1c7iA1 HIS 376 HA -0.22 0.07 0.77 -0.75 4.63 4.50 1c7iA1 HIS 376 HB2 -0.37 0.18 0.08 -0.04 3.26 3.12 1c7iA1 HIS 376 HB3 -0.49 -0.07 0.17 -0.04 3.20 2.76 1c7iA1 HIS 376 HD2 -0.04 0.14 0.12 -0.04 6.97 7.14 1c7iA1 HIS 376 HE1 -0.08 -0.11 0.00 -0.04 7.75 7.52 1c7iA1 TYR 377 H 0.03 0.51 -0.07 -0.55 8.29 8.21 1c7iA1 TYR 377 HA -0.01 0.14 0.90 -0.75 4.56 4.84 1c7iA1 TYR 377 HB2 -0.02 0.10 -0.02 -0.04 3.06 3.07 1c7iA1 TYR 377 HB3 -0.01 -0.13 0.18 -0.04 2.98 2.97 1c7iA1 TYR 377 HD2 -0.00 0.04 0.02 -0.04 7.15 7.16 1c7iA1 TYR 377 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1c7iA1 ALA 378 H -0.00 0.36 0.18 -0.55 8.40 8.39 1c7iA1 ALA 378 HA 0.00 0.04 0.46 -0.75 4.34 4.09 1c7iA1 ALA 378 HB3 0.04 -0.00 -0.20 -0.04 1.41 1.21 1c7iA1 PRO 379 HA -0.31 0.02 0.63 -0.51 4.44 4.27 1c7iA1 PRO 379 HB2 -0.01 0.06 0.14 -0.04 2.28 2.43 1c7iA1 PRO 379 HB3 -0.31 -0.02 0.13 -0.04 2.02 1.77 1c7iA1 PRO 379 HG2 0.07 0.10 0.11 -0.04 2.03 2.27 1c7iA1 PRO 379 HG3 -0.04 -0.02 0.05 -0.04 2.03 1.98 1c7iA1 PRO 379 HD2 0.04 0.15 0.11 -0.04 3.68 3.94 1c7iA1 PRO 379 HD3 0.00 0.09 0.14 -0.04 3.65 3.84 1c7iA1 VAL 380 H -0.55 0.17 0.34 -0.55 8.24 7.65 1c7iA1 VAL 380 HA -0.27 0.32 1.10 -0.75 4.13 4.52 1c7iA1 VAL 380 HB -0.08 0.09 0.20 -0.04 2.12 2.29 1c7iA1 VAL 380 HG13 -0.08 -0.04 -0.10 -0.04 0.97 0.71 1c7iA1 VAL 380 HG23 -0.08 0.08 -0.26 -0.04 0.95 0.66 1c7iA1 TRP 381 H -0.10 0.78 0.45 -0.55 7.97 8.55 1c7iA1 TRP 381 HA 0.08 0.13 0.97 -0.75 4.62 5.05 1c7iA1 TRP 381 HB2 -0.80 -0.08 0.14 -0.04 3.23 2.45 1c7iA1 TRP 381 HB3 -1.25 -0.01 0.02 -0.04 3.23 1.95 1c7iA1 TRP 381 HD1 -0.33 0.04 -0.28 -0.04 7.22 6.61 1c7iA1 TRP 381 HE1 0.16 0.38 -0.03 -0.04 10.20 10.68 1c7iA1 TRP 381 HE3 0.12 0.10 -0.34 -0.04 7.59 7.42 1c7iA1 TRP 381 HZ2 0.04 0.15 0.07 -0.04 7.44 7.66 1c7iA1 TRP 381 HZ3 0.15 0.07 -0.16 -0.04 7.13 7.15 1c7iA1 TRP 381 HH2 0.06 -0.03 0.01 -0.04 7.19 7.19 1c7iA1 MET 382 H 0.57 0.27 0.26 -0.55 8.47 9.02 1c7iA1 MET 382 HA 0.09 0.50 1.28 -0.75 4.52 5.63 1c7iA1 MET 382 HB2 -0.45 -0.03 -0.08 -0.04 2.15 1.55 1c7iA1 MET 382 HB3 -0.07 0.02 0.07 -0.04 2.03 2.01 1c7iA1 MET 382 HG2 -0.08 -0.05 -0.06 -0.04 2.63 2.39 1c7iA1 MET 382 HG3 -0.22 0.19 0.15 -0.04 2.56 2.63 1c7iA1 MET 382 HE3 -0.26 -0.01 -0.27 -0.04 2.10 1.51 1c7iA1 TYR 383 H -0.15 0.42 0.46 -0.55 8.29 8.47 1c7iA1 TYR 383 HA 0.20 0.27 0.98 -0.75 4.56 5.26 1c7iA1 TYR 383 HB2 0.27 0.00 0.07 -0.04 3.06 3.36 1c7iA1 TYR 383 HB3 0.81 0.03 -0.19 -0.04 2.98 3.59 1c7iA1 TYR 383 HD2 0.34 0.02 -0.41 -0.04 7.15 7.06 1c7iA1 TYR 383 HE2 0.19 0.01 -0.28 -0.04 6.85 6.73 1c7iA1 ARG 384 H 0.34 0.63 0.38 -0.55 8.46 9.26 1c7iA1 ARG 384 HA 0.32 0.18 0.81 -0.75 4.34 4.89 1c7iA1 ARG 384 HB2 0.23 0.06 -0.12 -0.04 1.90 2.03 1c7iA1 ARG 384 HB3 0.18 -0.04 0.04 -0.04 1.80 1.94 1c7iA1 ARG 384 HG2 0.21 -0.06 -0.23 -0.04 1.67 1.55 1c7iA1 ARG 384 HG3 0.27 0.02 -0.15 -0.04 1.67 1.76 1c7iA1 ARG 384 HD2 0.11 -0.00 -0.09 -0.04 3.22 3.20 1c7iA1 ARG 384 HD3 0.17 0.04 -0.11 -0.04 3.22 3.28 1c7iA1 PHE 385 H 0.51 0.61 0.39 -0.55 8.34 9.29 1c7iA1 PHE 385 HA 0.11 0.15 0.87 -0.75 4.62 5.00 1c7iA1 PHE 385 HB2 0.20 0.04 0.02 -0.04 3.15 3.37 1c7iA1 PHE 385 HB3 0.18 -0.11 0.20 -0.04 3.06 3.29 1c7iA1 PHE 385 HD2 -0.05 -0.01 -0.12 -0.04 7.28 7.06 1c7iA1 PHE 385 HE2 -0.27 0.10 -0.18 -0.04 7.38 6.98 1c7iA1 PHE 385 HZ -0.74 0.05 -0.20 -0.04 7.32 6.39 1c7iA1 ASP 386 H -0.25 0.63 0.33 -0.55 8.40 8.56 1c7iA1 ASP 386 HA 0.00 0.06 0.95 -0.75 4.63 4.89 1c7iA1 ASP 386 HB2 -0.11 0.09 0.02 -0.04 2.71 2.67 1c7iA1 ASP 386 HB3 -0.09 -0.00 0.02 -0.04 2.70 2.58 1c7iA1 TRP 387 H -0.77 0.13 0.10 -0.55 7.97 6.88 1c7iA1 TRP 387 HA -0.42 0.02 0.36 -0.75 4.62 3.83 1c7iA1 TRP 387 HB2 -0.69 -0.08 0.07 -0.04 3.23 2.49 1c7iA1 TRP 387 HB3 -1.09 0.01 -0.05 -0.04 3.23 2.06 1c7iA1 TRP 387 HD1 -0.20 -0.16 -0.00 -0.04 7.22 6.82 1c7iA1 TRP 387 HE1 -0.01 -0.05 -0.11 -0.04 10.20 9.98 1c7iA1 TRP 387 HE3 0.15 -0.02 -0.37 -0.04 7.59 7.30 1c7iA1 TRP 387 HZ2 0.10 -0.04 -0.10 -0.04 7.44 7.35 1c7iA1 TRP 387 HZ3 0.23 0.05 -0.10 -0.04 7.13 7.27 1c7iA1 TRP 387 HH2 0.13 0.03 -0.08 -0.04 7.19 7.23 1c7iA1 HIS 388 H -1.55 0.22 0.14 -0.55 8.41 6.68 1c7iA1 HIS 388 HA -1.19 0.07 0.31 -0.75 4.63 3.06 1c7iA1 HIS 388 HB2 -0.25 0.18 0.04 -0.04 3.26 3.19 1c7iA1 HIS 388 HB3 -0.24 0.07 -0.44 -0.04 3.20 2.55 1c7iA1 HIS 388 HD2 -0.14 -0.05 -0.19 -0.04 6.97 6.55 1c7iA1 HIS 388 HE1 -0.14 -0.02 -0.09 -0.04 7.75 7.45 1c7iA1 PRO 389 HA -0.25 -0.08 0.48 -0.51 4.44 4.07 1c7iA1 PRO 389 HB2 0.03 0.13 -0.14 -0.04 2.28 2.25 1c7iA1 PRO 389 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1c7iA1 PRO 389 HG2 0.06 0.23 0.07 -0.04 2.03 2.36 1c7iA1 PRO 389 HG3 -0.03 -0.09 0.05 -0.04 2.03 1.92 1c7iA1 PRO 389 HD2 -0.08 0.59 0.30 -0.04 3.68 4.45 1c7iA1 PRO 389 HD3 -0.67 0.02 0.16 -0.04 3.65 3.11 1c7iA1 GLU 390 H -0.06 0.01 0.18 -0.55 8.60 8.18 1c7iA1 GLU 390 HA 0.04 0.18 0.52 -0.75 4.29 4.27 1c7iA1 GLU 390 HB2 -0.06 -0.02 0.13 -0.04 2.09 2.09 1c7iA1 GLU 390 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.01 1c7iA1 GLU 390 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.18 1c7iA1 GLU 390 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1c7iA1 LYS 391 H 0.01 -0.03 0.01 -0.55 8.42 7.86 1c7iA1 LYS 391 HA 0.01 0.13 0.58 -0.75 4.32 4.28 1c7iA1 LYS 391 HB2 0.02 -0.10 0.10 -0.04 1.87 1.84 1c7iA1 LYS 391 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 1c7iA1 LYS 391 HG2 0.01 -0.02 0.09 -0.04 1.46 1.50 1c7iA1 LYS 391 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 1c7iA1 LYS 391 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1c7iA1 LYS 391 HD3 0.02 0.22 -0.11 -0.04 1.68 1.76 1c7iA1 LYS 391 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 1c7iA1 LYS 391 HE3 0.01 -0.07 -0.00 -0.04 2.99 2.89 1c7iA1 PRO 392 HA -0.03 -0.07 0.35 -0.51 4.44 4.18 1c7iA1 PRO 392 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 1c7iA1 PRO 392 HB3 -0.04 0.03 0.13 -0.04 2.02 2.10 1c7iA1 PRO 392 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1c7iA1 PRO 392 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 1c7iA1 PRO 392 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 1c7iA1 PRO 392 HD3 -0.01 0.18 0.26 -0.04 3.65 4.04 1c7iA1 PRO 393 HA -0.10 0.02 0.36 -0.51 4.44 4.22 1c7iA1 PRO 393 HB2 -0.29 0.04 0.10 -0.04 2.28 2.09 1c7iA1 PRO 393 HB3 -0.13 -0.00 0.09 -0.04 2.02 1.94 1c7iA1 PRO 393 HG2 -0.69 0.09 -0.05 -0.04 2.03 1.34 1c7iA1 PRO 393 HG3 -0.17 0.02 0.04 -0.04 2.03 1.88 1c7iA1 PRO 393 HD2 0.12 0.16 0.39 -0.04 3.68 4.31 1c7iA1 PRO 393 HD3 -0.00 0.07 0.01 -0.04 3.65 3.68 1c7iA1 TYR 394 H 0.13 0.30 -0.17 -0.55 8.29 8.00 1c7iA1 TYR 394 HA 0.09 0.20 0.84 -0.75 4.56 4.93 1c7iA1 TYR 394 HB2 0.09 0.10 0.10 -0.04 3.06 3.30 1c7iA1 TYR 394 HB3 0.25 -0.03 0.28 -0.04 2.98 3.44 1c7iA1 TYR 394 HD2 0.11 0.03 0.00 -0.04 7.15 7.24 1c7iA1 TYR 394 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 1c7iA1 ASN 395 H -0.05 0.03 -0.55 -0.55 8.53 7.41 1c7iA1 ASN 395 HA -0.13 0.36 0.52 -0.75 4.76 4.76 1c7iA1 ASN 395 HB2 -0.16 -0.00 0.05 -0.04 2.88 2.73 1c7iA1 ASN 395 HB3 -0.04 0.06 -0.61 -0.04 2.79 2.17 1c7iA1 ASN 395 HD21 -0.08 -0.08 0.01 -0.04 7.03 6.84 1c7iA1 ASN 395 HD22 -0.09 0.05 0.04 -0.04 7.74 7.71 1c7iA1 LYS 396 H -0.08 0.55 -0.22 -0.55 8.42 8.11 1c7iA1 LYS 396 HA -0.52 0.09 0.56 -0.75 4.32 3.69 1c7iA1 LYS 396 HB2 0.16 0.01 -0.11 -0.04 1.87 1.90 1c7iA1 LYS 396 HB3 -0.22 -0.07 -0.07 -0.04 1.79 1.38 1c7iA1 LYS 396 HG2 -0.23 -0.06 -0.65 -0.04 1.46 0.49 1c7iA1 LYS 396 HG3 -0.42 -0.01 -0.11 -0.04 1.46 0.88 1c7iA1 LYS 396 HD2 -0.99 -0.11 0.00 -0.04 1.69 0.55 1c7iA1 LYS 396 HD3 -0.48 0.25 0.21 -0.04 1.68 1.63 1c7iA1 LYS 396 HE2 -0.23 0.01 -0.08 -0.04 2.99 2.65 1c7iA1 LYS 396 HE3 -0.33 -0.07 -0.04 -0.04 2.99 2.52 1c7iA1 ALA 397 H 0.06 0.13 -0.01 -0.55 8.40 8.03 1c7iA1 ALA 397 HA 0.12 0.31 0.56 -0.75 4.34 4.57 1c7iA1 ALA 397 HB3 0.20 0.01 0.06 -0.04 1.41 1.64 1c7iA1 PHE 398 H -0.19 0.51 -0.05 -0.55 8.34 8.06 1c7iA1 PHE 398 HA 0.23 0.11 0.25 -0.75 4.62 4.46 1c7iA1 PHE 398 HB2 0.31 -0.04 -0.03 -0.04 3.15 3.35 1c7iA1 PHE 398 HB3 0.25 -0.00 -0.20 -0.04 3.06 3.07 1c7iA1 PHE 398 HD2 0.19 0.15 -0.15 -0.04 7.28 7.43 1c7iA1 PHE 398 HE2 0.27 -0.00 0.02 -0.04 7.38 7.63 1c7iA1 PHE 398 HZ 0.21 0.22 -0.02 -0.04 7.32 7.68 1c7iA1 HIS 399 H 0.41 0.39 0.22 -0.55 8.41 8.89 1c7iA1 HIS 399 HA -0.11 -0.09 0.42 -0.75 4.63 4.10 1c7iA1 HIS 399 HB2 0.00 0.04 0.19 -0.04 3.26 3.45 1c7iA1 HIS 399 HB3 -0.49 0.05 0.13 -0.04 3.20 2.84 1c7iA1 HIS 399 HD2 -0.73 0.04 -0.10 -0.04 6.97 6.15 1c7iA1 HIS 399 HE1 0.10 0.23 0.22 -0.04 7.75 8.26 1c7iA1 THR 400 H -0.45 0.06 0.15 -0.55 8.28 7.48 1c7iA1 THR 400 HA -0.30 -0.05 0.34 -0.75 4.39 3.62 1c7iA1 THR 400 HB -0.34 0.63 0.53 -0.04 4.32 5.10 1c7iA1 THR 400 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 1c7iA1 LEU 401 H -0.20 0.60 -0.37 -0.55 8.37 7.85 1c7iA1 LEU 401 HA -0.07 0.09 0.23 -0.75 4.35 3.84 1c7iA1 LEU 401 HB2 -0.81 0.13 0.05 -0.04 1.64 0.96 1c7iA1 LEU 401 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.43 1c7iA1 LEU 401 HG 0.53 -0.08 -0.11 -0.04 1.64 1.94 1c7iA1 LEU 401 HD13 0.08 0.00 -0.03 -0.04 0.93 0.95 1c7iA1 LEU 401 HD23 -0.16 0.03 0.08 -0.04 0.89 0.80 1c7iA1 GLU 402 H -0.41 0.02 -0.33 -0.55 8.60 7.33 1c7iA1 GLU 402 HA -0.70 0.14 0.47 -0.75 4.29 3.45 1c7iA1 GLU 402 HB2 -1.03 0.04 -0.02 -0.04 2.09 1.04 1c7iA1 GLU 402 HB3 -1.31 -0.03 -0.05 -0.04 1.99 0.56 1c7iA1 GLU 402 HG2 -0.20 0.05 -0.56 -0.04 2.34 1.60 1c7iA1 GLU 402 HG3 -0.17 0.05 -0.19 -0.04 2.34 2.00 1c7iA1 LEU 403 H -0.12 0.37 -0.34 -0.55 8.37 7.73 1c7iA1 LEU 403 HA 0.01 0.01 0.24 -0.75 4.35 3.85 1c7iA1 LEU 403 HB2 -0.04 0.20 0.07 -0.04 1.64 1.82 1c7iA1 LEU 403 HB3 0.01 0.00 -0.08 -0.04 1.64 1.53 1c7iA1 LEU 403 HG -0.00 -0.11 0.01 -0.04 1.64 1.49 1c7iA1 LEU 403 HD13 0.12 -0.00 -0.00 -0.04 0.93 1.00 1c7iA1 LEU 403 HD23 0.32 -0.01 -0.09 -0.04 0.89 1.08 1c7iA1 PRO 404 HA -0.17 0.09 0.30 -0.51 4.44 4.15 1c7iA1 PRO 404 HB2 -0.46 0.04 -0.14 -0.04 2.28 1.68 1c7iA1 PRO 404 HB3 -0.28 0.02 -0.13 -0.04 2.02 1.58 1c7iA1 PRO 404 HG2 -0.09 0.05 -0.14 -0.04 2.03 1.80 1c7iA1 PRO 404 HG3 -0.14 0.02 -0.12 -0.04 2.03 1.75 1c7iA1 PRO 404 HD2 0.01 0.40 -0.21 -0.04 3.68 3.83 1c7iA1 PRO 404 HD3 -0.06 0.14 -0.02 -0.04 3.65 3.66 1c7iA1 PHE 405 H 0.08 0.26 -0.46 -0.55 8.34 7.66 1c7iA1 PHE 405 HA -0.22 0.01 0.35 -0.75 4.62 3.99 1c7iA1 PHE 405 HB2 -0.29 0.15 0.03 -0.04 3.15 3.00 1c7iA1 PHE 405 HB3 -0.26 -0.00 -0.12 -0.04 3.06 2.64 1c7iA1 PHE 405 HD2 -0.26 0.03 -0.10 -0.04 7.28 6.92 1c7iA1 PHE 405 HE2 -0.48 0.04 -0.04 -0.04 7.38 6.86 1c7iA1 PHE 405 HZ -2.25 -0.03 -0.11 -0.04 7.32 4.89 1c7iA1 VAL 406 H -0.16 0.39 -0.14 -0.55 8.24 7.78 1c7iA1 VAL 406 HA -0.59 0.04 0.25 -0.75 4.13 3.08 1c7iA1 VAL 406 HB -0.16 0.02 0.04 -0.04 2.12 1.98 1c7iA1 VAL 406 HG13 -0.45 0.01 -0.27 -0.04 0.97 0.21 1c7iA1 VAL 406 HG23 -0.66 0.01 -0.14 -0.04 0.95 0.11 1c7iA1 PHE 407 H 0.02 0.44 -0.14 -0.55 8.34 8.11 1c7iA1 PHE 407 HA -0.19 0.15 0.55 -0.75 4.62 4.38 1c7iA1 PHE 407 HB2 -0.25 0.02 0.08 -0.04 3.15 2.95 1c7iA1 PHE 407 HB3 -0.24 0.03 0.05 -0.04 3.06 2.87 1c7iA1 PHE 407 HD2 -0.32 0.05 -0.12 -0.04 7.28 6.84 1c7iA1 PHE 407 HE2 -1.25 -0.02 -0.13 -0.04 7.38 5.94 1c7iA1 PHE 407 HZ -2.31 -0.03 -0.09 -0.04 7.32 4.85 1c7iA1 GLY 408 H -0.14 0.31 -0.49 -0.55 8.43 7.56 1c7iA1 GLY 408 HA2 -0.16 -0.01 0.25 -0.51 4.01 3.58 1c7iA1 GLY 408 HA3 -0.11 0.08 0.38 -0.51 4.01 3.85 1c7iA1 ASN 409 H -0.12 0.20 -0.37 -0.55 8.53 7.71 1c7iA1 ASN 409 HA -0.13 0.12 0.70 -0.75 4.76 4.70 1c7iA1 ASN 409 HB2 -0.19 0.03 0.17 -0.04 2.88 2.85 1c7iA1 ASN 409 HB3 -0.18 -0.11 0.12 -0.04 2.79 2.58 1c7iA1 ASN 409 HD21 -0.14 0.33 -0.01 -0.04 7.03 7.17 1c7iA1 ASN 409 HD22 -0.26 0.35 0.07 -0.04 7.74 7.87 1c7iA1 LEU 410 H -0.18 0.46 -0.28 -0.55 8.37 7.82 1c7iA1 LEU 410 HA -0.30 0.04 0.24 -0.75 4.35 3.58 1c7iA1 LEU 410 HB2 -0.18 0.05 -0.03 -0.04 1.64 1.44 1c7iA1 LEU 410 HB3 -0.26 -0.05 -0.02 -0.04 1.64 1.28 1c7iA1 LEU 410 HG -0.23 0.17 -0.16 -0.04 1.64 1.38 1c7iA1 LEU 410 HD13 -0.21 -0.00 -0.12 -0.04 0.93 0.55 1c7iA1 LEU 410 HD23 -0.58 -0.00 -0.30 -0.04 0.89 -0.04 1c7iA1 ASP 411 H -0.14 0.16 -0.40 -0.55 8.40 7.48 1c7iA1 ASP 411 HA -0.10 0.09 0.42 -0.75 4.63 4.29 1c7iA1 ASP 411 HB2 -0.11 0.05 -0.03 -0.04 2.71 2.58 1c7iA1 ASP 411 HB3 -0.08 0.02 0.03 -0.04 2.70 2.63 1c7iA1 GLU 412 H -0.16 0.47 -0.27 -0.55 8.60 8.09 1c7iA1 GLU 412 HA -0.12 0.08 0.43 -0.75 4.29 3.93 1c7iA1 GLU 412 HB2 -0.18 0.12 0.05 -0.04 2.09 2.04 1c7iA1 GLU 412 HB3 -0.16 -0.04 0.03 -0.04 1.99 1.79 1c7iA1 GLU 412 HG2 -0.20 0.03 0.02 -0.04 2.34 2.15 1c7iA1 GLU 412 HG3 -0.27 -0.02 0.02 -0.04 2.34 2.04 1c7iA1 LEU 413 H -0.14 0.39 -0.47 -0.55 8.37 7.60 1c7iA1 LEU 413 HA -0.03 0.03 0.34 -0.75 4.35 3.93 1c7iA1 LEU 413 HB2 -0.12 0.27 0.03 -0.04 1.64 1.78 1c7iA1 LEU 413 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 1c7iA1 LEU 413 HG -0.31 -0.06 -0.06 -0.04 1.64 1.17 1c7iA1 LEU 413 HD13 -0.59 -0.01 -0.11 -0.04 0.93 0.18 1c7iA1 LEU 413 HD23 0.08 0.01 -0.05 -0.04 0.89 0.90 1c7iA1 GLU 414 H -0.07 0.38 -0.55 -0.55 8.60 7.81 1c7iA1 GLU 414 HA -0.04 0.02 0.42 -0.75 4.29 3.93 1c7iA1 GLU 414 HB2 -0.05 0.04 0.11 -0.04 2.09 2.15 1c7iA1 GLU 414 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.90 1c7iA1 GLU 414 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.21 1c7iA1 GLU 414 HG3 -0.06 0.02 0.08 -0.04 2.34 2.34 1c7iA1 ARG 415 H -0.06 0.21 -0.05 -0.55 8.46 8.01 1c7iA1 ARG 415 HA -0.04 0.10 0.49 -0.75 4.34 4.14 1c7iA1 ARG 415 HB2 -0.03 0.05 0.07 -0.04 1.90 1.95 1c7iA1 ARG 415 HB3 -0.05 -0.03 0.09 -0.04 1.80 1.77 1c7iA1 ARG 415 HG2 -0.07 0.10 0.16 -0.04 1.67 1.82 1c7iA1 ARG 415 HG3 -0.03 0.00 -0.24 -0.04 1.67 1.36 1c7iA1 ARG 415 HD2 -0.05 0.19 -0.03 -0.04 3.22 3.29 1c7iA1 ARG 415 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 1c7iA1 MET 416 H -0.04 0.34 -0.15 -0.55 8.47 8.08 1c7iA1 MET 416 HA 0.08 0.12 0.52 -0.75 4.52 4.48 1c7iA1 MET 416 HB2 0.04 -0.03 0.03 -0.04 2.15 2.14 1c7iA1 MET 416 HB3 0.19 -0.01 -0.10 -0.04 2.03 2.07 1c7iA1 MET 416 HG2 0.09 -0.00 -0.06 -0.04 2.63 2.62 1c7iA1 MET 416 HG3 -0.01 0.05 -0.04 -0.04 2.56 2.51 1c7iA1 MET 416 HE3 -0.13 -0.03 -0.11 -0.04 2.10 1.78 1c7iA1 ALA 417 H -0.09 0.34 -0.12 -0.55 8.40 7.98 1c7iA1 ALA 417 HA -1.17 0.17 0.61 -0.75 4.34 3.19 1c7iA1 ALA 417 HB3 0.17 0.00 0.03 -0.04 1.41 1.58 1c7iA1 LYS 418 H -0.23 0.30 -0.06 -0.55 8.42 7.88 1c7iA1 LYS 418 HA -0.06 0.10 0.45 -0.75 4.32 4.04 1c7iA1 LYS 418 HB2 -0.04 0.05 -0.13 -0.04 1.87 1.71 1c7iA1 LYS 418 HB3 0.01 -0.08 0.20 -0.04 1.79 1.87 1c7iA1 LYS 418 HG2 -0.04 0.07 0.08 -0.04 1.46 1.54 1c7iA1 LYS 418 HG3 -0.18 0.01 -0.09 -0.04 1.46 1.16 1c7iA1 LYS 418 HD2 0.23 -0.02 -0.04 -0.04 1.69 1.82 1c7iA1 LYS 418 HD3 0.07 -0.05 0.01 -0.04 1.68 1.67 1c7iA1 LYS 418 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 1c7iA1 LYS 418 HE3 0.16 0.04 -0.03 -0.04 2.99 3.12 1c7iA1 ALA 419 H 0.01 0.34 -0.34 -0.55 8.40 7.86 1c7iA1 ALA 419 HA 0.09 0.11 0.87 -0.75 4.34 4.67 1c7iA1 ALA 419 HB3 0.28 0.01 -0.03 -0.04 1.41 1.62 1c7iA1 GLU 420 H 0.08 0.11 0.13 -0.55 8.60 8.38 1c7iA1 GLU 420 HA 0.01 0.14 0.53 -0.75 4.29 4.21 1c7iA1 GLU 420 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 1c7iA1 GLU 420 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 1c7iA1 GLU 420 HG2 0.01 0.04 -0.06 -0.04 2.34 2.30 1c7iA1 GLU 420 HG3 0.03 0.06 0.00 -0.04 2.34 2.39 1c7iA1 ILE 421 H -0.02 0.18 0.07 -0.55 8.25 7.92 1c7iA1 ILE 421 HA -0.06 0.08 0.55 -0.75 4.18 4.00 1c7iA1 ILE 421 HB -0.05 0.00 0.19 -0.04 1.89 1.99 1c7iA1 ILE 421 HG12 -0.11 0.09 -0.10 -0.04 1.49 1.33 1c7iA1 ILE 421 HG13 -0.06 -0.03 0.04 -0.04 1.21 1.13 1c7iA1 ILE 421 HG23 -0.11 0.01 -0.09 -0.04 0.93 0.70 1c7iA1 ILE 421 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 1c7iA1 THR 422 H 0.02 0.26 0.18 -0.55 8.28 8.19 1c7iA1 THR 422 HA 0.01 0.23 0.61 -0.75 4.39 4.48 1c7iA1 THR 422 HB 0.04 -0.08 0.18 -0.04 4.32 4.42 1c7iA1 THR 422 HG23 0.06 0.06 -0.04 -0.04 1.22 1.26 1c7iA1 ASP 423 H 0.00 0.23 0.17 -0.55 8.40 8.25 1c7iA1 ASP 423 HA -0.03 0.14 0.41 -0.75 4.63 4.41 1c7iA1 ASP 423 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.73 1c7iA1 ASP 423 HB3 -0.02 0.08 0.07 -0.04 2.70 2.78 1c7iA1 GLU 424 H 0.02 0.02 -0.24 -0.55 8.60 7.85 1c7iA1 GLU 424 HA 0.01 0.17 0.42 -0.75 4.29 4.14 1c7iA1 GLU 424 HB2 0.06 0.01 0.10 -0.04 2.09 2.21 1c7iA1 GLU 424 HB3 0.11 -0.03 0.04 -0.04 1.99 2.08 1c7iA1 GLU 424 HG2 0.13 -0.02 -0.05 -0.04 2.34 2.35 1c7iA1 GLU 424 HG3 0.05 0.09 0.08 -0.04 2.34 2.51 1c7iA1 VAL 425 H 0.01 0.02 -0.23 -0.55 8.24 7.49 1c7iA1 VAL 425 HA -0.12 0.06 0.35 -0.75 4.13 3.67 1c7iA1 VAL 425 HB -0.08 0.04 0.16 -0.04 2.12 2.19 1c7iA1 VAL 425 HG13 -0.44 0.02 -0.20 -0.04 0.97 0.31 1c7iA1 VAL 425 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 1c7iA1 LYS 426 H -0.06 0.55 -0.13 -0.55 8.42 8.22 1c7iA1 LYS 426 HA -0.10 0.04 0.36 -0.75 4.32 3.86 1c7iA1 LYS 426 HB2 -0.05 0.02 0.07 -0.04 1.87 1.86 1c7iA1 LYS 426 HB3 -0.05 0.03 0.01 -0.04 1.79 1.74 1c7iA1 LYS 426 HG2 -0.10 -0.03 -0.04 -0.04 1.46 1.26 1c7iA1 LYS 426 HG3 -0.07 0.09 -0.10 -0.04 1.46 1.33 1c7iA1 LYS 426 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.58 1c7iA1 LYS 426 HD3 -0.06 -0.00 -0.07 -0.04 1.68 1.51 1c7iA1 LYS 426 HE2 -0.04 -0.01 -0.32 -0.04 2.99 2.58 1c7iA1 LYS 426 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1c7iA1 GLN 427 H -0.03 0.41 -0.43 -0.55 8.47 7.87 1c7iA1 GLN 427 HA -0.01 0.06 0.48 -0.75 4.36 4.14 1c7iA1 GLN 427 HB2 -0.03 0.02 0.13 -0.04 2.15 2.22 1c7iA1 GLN 427 HB3 -0.02 0.08 0.19 -0.04 2.02 2.23 1c7iA1 GLN 427 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 1c7iA1 GLN 427 HG3 -0.01 0.02 -0.18 -0.04 2.39 2.17 1c7iA1 GLN 427 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1c7iA1 GLN 427 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 1c7iA1 LEU 428 H -0.03 0.46 -0.10 -0.55 8.37 8.16 1c7iA1 LEU 428 HA -0.05 0.08 0.41 -0.75 4.35 4.03 1c7iA1 LEU 428 HB2 -0.19 0.01 -0.03 -0.04 1.64 1.40 1c7iA1 LEU 428 HB3 -0.10 0.07 0.08 -0.04 1.64 1.66 1c7iA1 LEU 428 HG -0.45 0.01 -0.28 -0.04 1.64 0.88 1c7iA1 LEU 428 HD13 -0.17 0.03 -0.11 -0.04 0.93 0.63 1c7iA1 LEU 428 HD23 -0.90 -0.04 -0.20 -0.04 0.89 -0.29 1c7iA1 SER 429 H 0.08 0.52 -0.19 -0.55 8.46 8.32 1c7iA1 SER 429 HA 0.09 -0.02 0.37 -0.75 4.49 4.17 1c7iA1 SER 429 HB2 -0.18 -0.07 0.05 -0.04 3.95 3.71 1c7iA1 SER 429 HB3 -0.08 0.09 0.10 -0.04 3.93 4.00 1c7iA1 HIS 430 H 0.08 0.41 -0.26 -0.55 8.41 8.09 1c7iA1 HIS 430 HA -0.06 0.06 0.39 -0.75 4.63 4.27 1c7iA1 HIS 430 HB2 -0.05 0.04 0.13 -0.04 3.26 3.35 1c7iA1 HIS 430 HB3 -0.04 0.09 0.18 -0.04 3.20 3.39 1c7iA1 HIS 430 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 1c7iA1 HIS 430 HE1 -0.00 -0.04 -0.05 -0.04 7.75 7.60 1c7iA1 THR 431 H 0.07 0.50 -0.19 -0.55 8.28 8.10 1c7iA1 THR 431 HA 0.03 0.01 0.40 -0.75 4.39 4.07 1c7iA1 THR 431 HB 0.00 0.08 0.11 -0.04 4.32 4.47 1c7iA1 THR 431 HG23 0.04 -0.03 -0.16 -0.04 1.22 1.04 1c7iA1 ILE 432 H -0.08 0.53 -0.21 -0.55 8.25 7.94 1c7iA1 ILE 432 HA -0.05 0.01 0.43 -0.75 4.18 3.82 1c7iA1 ILE 432 HB -0.25 0.12 0.01 -0.04 1.89 1.73 1c7iA1 ILE 432 HG12 -0.20 -0.04 -0.08 -0.04 1.49 1.13 1c7iA1 ILE 432 HG13 -0.13 0.11 -0.04 -0.04 1.21 1.11 1c7iA1 ILE 432 HG23 -1.20 -0.01 -0.27 -0.04 0.93 -0.59 1c7iA1 ILE 432 HD13 -0.19 -0.05 -0.14 -0.04 0.88 0.46 1c7iA1 GLN 433 H -0.19 0.75 -0.03 -0.55 8.47 8.45 1c7iA1 GLN 433 HA -0.22 0.03 0.37 -0.75 4.36 3.78 1c7iA1 GLN 433 HB2 -0.18 0.03 0.09 -0.04 2.15 2.05 1c7iA1 GLN 433 HB3 -0.14 -0.02 -0.08 -0.04 2.02 1.74 1c7iA1 GLN 433 HG2 -0.25 0.30 0.10 -0.04 2.40 2.51 1c7iA1 GLN 433 HG3 -0.18 0.14 0.04 -0.04 2.39 2.34 1c7iA1 GLN 433 HE21 -0.12 -0.08 -0.48 -0.04 6.97 6.25 1c7iA1 GLN 433 HE22 -0.20 0.32 -0.23 -0.04 7.69 7.54 1c7iA1 SER 434 H -0.17 0.47 -0.34 -0.55 8.46 7.88 1c7iA1 SER 434 HA -0.09 0.08 0.40 -0.75 4.49 4.12 1c7iA1 SER 434 HB2 -0.39 0.27 0.16 -0.04 3.95 3.95 1c7iA1 SER 434 HB3 -0.07 0.01 0.08 -0.04 3.93 3.91 1c7iA1 ALA 435 H 0.12 0.41 -0.24 -0.55 8.40 8.14 1c7iA1 ALA 435 HA 0.10 0.15 0.46 -0.75 4.34 4.30 1c7iA1 ALA 435 HB3 0.41 -0.02 0.10 -0.04 1.41 1.85 1c7iA1 TRP 436 H 0.49 0.60 -0.11 -0.55 7.97 8.41 1c7iA1 TRP 436 HA -0.08 -0.01 0.34 -0.75 4.62 4.11 1c7iA1 TRP 436 HB2 -0.11 0.14 0.11 -0.04 3.23 3.33 1c7iA1 TRP 436 HB3 -0.17 0.02 -0.14 -0.04 3.23 2.89 1c7iA1 TRP 436 HD1 -0.03 0.03 -0.14 -0.04 7.22 7.04 1c7iA1 TRP 436 HE1 0.20 -0.09 -0.16 -0.04 10.20 10.11 1c7iA1 TRP 436 HE3 -0.04 0.03 -0.06 -0.04 7.59 7.47 1c7iA1 TRP 436 HZ2 -0.06 -0.10 -0.19 -0.04 7.44 7.05 1c7iA1 TRP 436 HZ3 0.12 -0.01 -0.11 -0.04 7.13 7.09 1c7iA1 TRP 436 HH2 -0.68 -0.08 -0.17 -0.04 7.19 6.21 1c7iA1 THR 437 H 0.10 0.58 -0.18 -0.55 8.28 8.24 1c7iA1 THR 437 HA -0.01 0.05 0.46 -0.75 4.39 4.13 1c7iA1 THR 437 HB -0.02 0.10 0.02 -0.04 4.32 4.38 1c7iA1 THR 437 HG23 -0.04 0.00 -0.01 -0.04 1.22 1.14 1c7iA1 THR 438 H 0.03 0.41 -0.25 -0.55 8.28 7.92 1c7iA1 THR 438 HA -0.03 0.06 0.52 -0.75 4.39 4.19 1c7iA1 THR 438 HB -0.01 0.04 0.12 -0.04 4.32 4.42 1c7iA1 THR 438 HG23 -0.05 0.10 0.00 -0.04 1.22 1.23 1c7iA1 PHE 439 H 0.05 0.46 -0.34 -0.55 8.34 7.95 1c7iA1 PHE 439 HA -0.25 -0.11 0.09 -0.75 4.62 3.60 1c7iA1 PHE 439 HB2 -0.44 -0.03 -0.11 -0.04 3.15 2.53 1c7iA1 PHE 439 HB3 -0.30 0.17 0.05 -0.04 3.06 2.94 1c7iA1 PHE 439 HD2 -0.35 -0.01 -0.38 -0.04 7.28 6.50 1c7iA1 PHE 439 HE2 0.08 0.03 -0.31 -0.04 7.38 7.13 1c7iA1 PHE 439 HZ 0.03 0.19 -0.41 -0.04 7.32 7.10 1c7iA1 ALA 440 H -0.02 0.43 -0.27 -0.55 8.40 7.98 1c7iA1 ALA 440 HA -0.29 -0.00 0.25 -0.75 4.34 3.54 1c7iA1 ALA 440 HB3 -0.09 0.02 -0.02 -0.04 1.41 1.29 1c7iA1 LYS 441 H -0.10 0.24 -0.56 -0.55 8.42 7.45 1c7iA1 LYS 441 HA -0.07 0.10 0.63 -0.75 4.32 4.22 1c7iA1 LYS 441 HB2 -0.05 0.03 0.18 -0.04 1.87 1.98 1c7iA1 LYS 441 HB3 -0.04 -0.09 0.06 -0.04 1.79 1.68 1c7iA1 LYS 441 HG2 -0.03 -0.02 0.06 -0.04 1.46 1.43 1c7iA1 LYS 441 HG3 -0.04 0.20 0.07 -0.04 1.46 1.65 1c7iA1 LYS 441 HD2 -0.03 -0.09 -0.01 -0.04 1.69 1.52 1c7iA1 LYS 441 HD3 -0.02 -0.11 0.04 -0.04 1.68 1.55 1c7iA1 LYS 441 HE2 -0.01 0.06 0.06 -0.04 2.99 3.06 1c7iA1 LYS 441 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1c7iA1 THR 442 H -0.15 0.43 0.02 -0.55 8.28 8.03 1c7iA1 THR 442 HA -0.07 0.24 1.09 -0.75 4.39 4.89 1c7iA1 THR 442 HB -0.04 -0.09 0.10 -0.04 4.32 4.26 1c7iA1 THR 442 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.03 1c7iA1 GLY 443 H -0.36 0.68 0.21 -0.55 8.43 8.41 1c7iA1 GLY 443 HA2 -0.68 0.04 0.31 -0.51 4.01 3.17 1c7iA1 GLY 443 HA3 -0.10 0.13 0.62 -0.51 4.01 4.15 1c7iA1 ASN 444 H -0.14 0.22 -0.19 -0.55 8.53 7.88 1c7iA1 ASN 444 HA -0.87 0.16 0.67 -0.75 4.76 3.97 1c7iA1 ASN 444 HB2 0.04 0.10 -0.16 -0.04 2.88 2.82 1c7iA1 ASN 444 HB3 -0.13 0.02 0.00 -0.04 2.79 2.64 1c7iA1 ASN 444 HD21 0.07 -0.03 -0.01 -0.04 7.03 7.02 1c7iA1 ASN 444 HD22 0.17 0.04 -0.02 -0.04 7.74 7.88 1c7iA1 PRO 445 HA -0.21 0.24 0.57 -0.51 4.44 4.53 1c7iA1 PRO 445 HB2 -0.55 -0.08 0.03 -0.04 2.28 1.65 1c7iA1 PRO 445 HB3 -0.77 0.06 -0.03 -0.04 2.02 1.23 1c7iA1 PRO 445 HG2 -1.27 -0.03 -0.11 -0.04 2.03 0.57 1c7iA1 PRO 445 HG3 -2.05 0.01 -0.06 -0.04 2.03 -0.11 1c7iA1 PRO 445 HD2 -2.93 0.12 0.09 -0.04 3.68 0.92 1c7iA1 PRO 445 HD3 -1.84 0.19 -0.05 -0.04 3.65 1.91 1c7iA1 SER 446 H -0.31 0.06 -0.44 -0.55 8.46 7.22 1c7iA1 SER 446 HA 0.13 0.07 0.55 -0.75 4.49 4.48 1c7iA1 SER 446 HB2 -0.04 0.04 0.04 -0.04 3.95 3.94 1c7iA1 SER 446 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 1c7iA1 THR 447 H 0.09 0.64 0.41 -0.55 8.28 8.87 1c7iA1 THR 447 HA 0.03 0.20 0.66 -0.75 4.39 4.53 1c7iA1 THR 447 HB 0.04 -0.11 0.10 -0.04 4.32 4.31 1c7iA1 THR 447 HG23 0.03 0.06 -0.38 -0.04 1.22 0.89 1c7iA1 GLU 448 H 0.04 0.22 0.11 -0.55 8.60 8.42 1c7iA1 GLU 448 HA 0.03 0.07 0.28 -0.75 4.29 3.92 1c7iA1 GLU 448 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 1c7iA1 GLU 448 HB3 0.03 0.04 0.12 -0.04 1.99 2.14 1c7iA1 GLU 448 HG2 0.07 -0.04 0.05 -0.04 2.34 2.38 1c7iA1 GLU 448 HG3 0.05 0.04 -0.22 -0.04 2.34 2.17 1c7iA1 ALA 449 H 0.06 0.02 -0.46 -0.55 8.40 7.47 1c7iA1 ALA 449 HA 0.03 0.08 0.48 -0.75 4.34 4.18 1c7iA1 ALA 449 HB3 0.07 0.00 0.03 -0.04 1.41 1.46 1c7iA1 VAL 450 H 0.06 0.42 -0.15 -0.55 8.24 8.02 1c7iA1 VAL 450 HA 0.01 0.12 0.64 -0.75 4.13 4.14 1c7iA1 VAL 450 HB 0.11 0.01 -0.03 -0.04 2.12 2.16 1c7iA1 VAL 450 HG13 -0.16 -0.02 -0.32 -0.04 0.97 0.43 1c7iA1 VAL 450 HG23 -0.03 -0.03 -0.33 -0.04 0.95 0.53 1c7iA1 ASN 451 H 0.03 0.19 -0.00 -0.55 8.53 8.19 1c7iA1 ASN 451 HA 0.09 0.13 0.79 -0.75 4.76 5.02 1c7iA1 ASN 451 HB2 0.06 0.02 -0.00 -0.04 2.88 2.92 1c7iA1 ASN 451 HB3 0.06 -0.03 0.14 -0.04 2.79 2.92 1c7iA1 ASN 451 HD21 0.11 0.00 -0.13 -0.04 7.03 6.97 1c7iA1 ASN 451 HD22 0.08 -0.04 -0.05 -0.04 7.74 7.68 1c7iA1 TRP 452 H 0.27 0.17 -0.08 -0.55 7.97 7.78 1c7iA1 TRP 452 HA 0.11 0.09 0.38 -0.75 4.62 4.45 1c7iA1 TRP 452 HB2 -0.10 0.01 -0.16 -0.04 3.23 2.94 1c7iA1 TRP 452 HB3 -0.23 -0.01 -0.03 -0.04 3.23 2.92 1c7iA1 TRP 452 HD1 0.46 0.36 -0.16 -0.04 7.22 7.85 1c7iA1 TRP 452 HE1 0.28 0.01 0.06 -0.04 10.20 10.51 1c7iA1 TRP 452 HE3 -0.03 0.10 -0.20 -0.04 7.59 7.42 1c7iA1 TRP 452 HZ2 0.34 -0.04 -0.49 -0.04 7.44 7.20 1c7iA1 TRP 452 HZ3 0.16 0.01 -0.12 -0.04 7.13 7.14 1c7iA1 TRP 452 HH2 0.22 -0.08 -0.18 -0.04 7.19 7.11 1c7iA1 PRO 453 HA 0.37 0.05 0.56 -0.51 4.44 4.91 1c7iA1 PRO 453 HB2 0.16 0.05 -0.02 -0.04 2.28 2.43 1c7iA1 PRO 453 HB3 0.16 0.01 0.05 -0.04 2.02 2.19 1c7iA1 PRO 453 HG2 0.25 0.08 -0.10 -0.04 2.03 2.22 1c7iA1 PRO 453 HG3 0.09 -0.04 -0.06 -0.04 2.03 1.98 1c7iA1 PRO 453 HD2 -0.02 0.01 0.13 -0.04 3.68 3.76 1c7iA1 PRO 453 HD3 0.08 0.28 0.21 -0.04 3.65 4.18 1c7iA1 ALA 454 H 0.27 0.05 0.18 -0.55 8.40 8.36 1c7iA1 ALA 454 HA -0.29 0.18 0.58 -0.75 4.34 4.06 1c7iA1 ALA 454 HB3 -0.14 0.00 0.13 -0.04 1.41 1.36 1c7iA1 TYR 455 H -0.07 0.82 0.46 -0.55 8.29 8.95 1c7iA1 TYR 455 HA -0.11 -0.03 0.78 -0.75 4.56 4.45 1c7iA1 TYR 455 HB2 0.07 -0.01 0.11 -0.04 3.06 3.19 1c7iA1 TYR 455 HB3 -0.09 0.03 -0.01 -0.04 2.98 2.87 1c7iA1 TYR 455 HD2 -0.03 0.23 -0.28 -0.04 7.15 7.03 1c7iA1 TYR 455 HE2 -0.05 0.04 -0.22 -0.04 6.85 6.58 1c7iA1 HIS 456 H -0.79 0.10 0.33 -0.55 8.41 7.50 1c7iA1 HIS 456 HA -0.27 0.28 0.67 -0.75 4.63 4.55 1c7iA1 HIS 456 HB2 -0.20 -0.00 0.14 -0.04 3.26 3.16 1c7iA1 HIS 456 HB3 -0.19 0.22 -0.04 -0.04 3.20 3.15 1c7iA1 HIS 456 HD2 -0.11 0.12 -0.16 -0.04 6.97 6.77 1c7iA1 HIS 456 HE1 -0.06 0.04 -0.04 -0.04 7.75 7.64 1c7iA1 GLU 457 H -0.14 0.30 0.14 -0.55 8.60 8.35 1c7iA1 GLU 457 HA -0.22 0.08 0.32 -0.75 4.29 3.71 1c7iA1 GLU 457 HB2 -0.00 0.02 0.09 -0.04 2.09 2.15 1c7iA1 GLU 457 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 1c7iA1 GLU 457 HG2 -0.07 -0.02 0.03 -0.04 2.34 2.23 1c7iA1 GLU 457 HG3 -0.11 0.09 0.11 -0.04 2.34 2.38 1c7iA1 GLU 458 H 0.24 0.04 -0.35 -0.55 8.60 7.99 1c7iA1 GLU 458 HA 0.02 0.12 0.47 -0.75 4.29 4.15 1c7iA1 GLU 458 HB2 0.32 -0.03 0.03 -0.04 2.09 2.37 1c7iA1 GLU 458 HB3 0.07 0.02 0.02 -0.04 1.99 2.06 1c7iA1 GLU 458 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1c7iA1 GLU 458 HG3 0.03 -0.06 0.00 -0.04 2.34 2.27 1c7iA1 SER 459 H -0.31 0.09 -0.01 -0.55 8.46 7.69 1c7iA1 SER 459 HA -0.07 0.25 0.92 -0.75 4.49 4.83 1c7iA1 SER 459 HB2 -0.09 -0.02 0.01 -0.04 3.95 3.81 1c7iA1 SER 459 HB3 -0.02 0.03 -0.09 -0.04 3.93 3.81 1c7iA1 ARG 460 H -0.56 0.51 0.26 -0.55 8.46 8.11 1c7iA1 ARG 460 HA -1.10 0.03 0.34 -0.75 4.34 2.85 1c7iA1 ARG 460 HB2 -0.06 0.04 -0.13 -0.04 1.90 1.72 1c7iA1 ARG 460 HB3 0.07 -0.01 0.12 -0.04 1.80 1.94 1c7iA1 ARG 460 HG2 -0.42 -0.01 -0.12 -0.04 1.67 1.08 1c7iA1 ARG 460 HG3 -0.24 0.05 -0.25 -0.04 1.67 1.19 1c7iA1 ARG 460 HD2 0.01 -0.02 -0.12 -0.04 3.22 3.05 1c7iA1 ARG 460 HD3 0.06 -0.03 -0.08 -0.04 3.22 3.13 1c7iA1 GLU 461 H -0.22 0.04 -0.07 -0.55 8.60 7.81 1c7iA1 GLU 461 HA 0.05 0.10 0.58 -0.75 4.29 4.26 1c7iA1 GLU 461 HB2 0.05 0.09 -0.02 -0.04 2.09 2.17 1c7iA1 GLU 461 HB3 0.07 0.00 -0.08 -0.04 1.99 1.95 1c7iA1 GLU 461 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.22 1c7iA1 GLU 461 HG3 -0.10 -0.09 -0.07 -0.04 2.34 2.03 1c7iA1 THR 462 H 0.11 0.58 0.39 -0.55 8.28 8.81 1c7iA1 THR 462 HA 0.24 0.27 0.99 -0.75 4.39 5.14 1c7iA1 THR 462 HB 0.15 -0.09 0.07 -0.04 4.32 4.42 1c7iA1 THR 462 HG23 0.18 -0.00 -0.35 -0.04 1.22 1.01 1c7iA1 VAL 463 H 0.05 0.66 0.39 -0.55 8.24 8.79 1c7iA1 VAL 463 HA -0.22 0.15 0.88 -0.75 4.13 4.19 1c7iA1 VAL 463 HB -1.04 0.02 0.16 -0.04 2.12 1.22 1c7iA1 VAL 463 HG13 -0.69 -0.02 -0.22 -0.04 0.97 0.00 1c7iA1 VAL 463 HG23 -1.34 0.02 -0.03 -0.04 0.95 -0.44 1c7iA1 ILE 464 H -0.10 0.90 0.44 -0.55 8.25 8.94 1c7iA1 ILE 464 HA 0.06 0.20 1.00 -0.75 4.18 4.68 1c7iA1 ILE 464 HB -0.04 -0.09 0.17 -0.04 1.89 1.89 1c7iA1 ILE 464 HG12 -0.00 0.10 -0.15 -0.04 1.49 1.39 1c7iA1 ILE 464 HG13 0.01 -0.04 -0.14 -0.04 1.21 1.00 1c7iA1 ILE 464 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.77 1c7iA1 ILE 464 HD13 0.08 -0.00 -0.30 -0.04 0.88 0.62 1c7iA1 LEU 465 H 0.07 0.49 0.32 -0.55 8.37 8.70 1c7iA1 LEU 465 HA -0.09 0.15 0.67 -0.75 4.35 4.32 1c7iA1 LEU 465 HB2 0.11 -0.15 0.15 -0.04 1.64 1.71 1c7iA1 LEU 465 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.59 1c7iA1 LEU 465 HG 0.11 0.03 -0.12 -0.04 1.64 1.62 1c7iA1 LEU 465 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.76 1c7iA1 LEU 465 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.69 1c7iA1 ASP 466 H -0.12 0.48 0.14 -0.55 8.40 8.34 1c7iA1 ASP 466 HA -0.19 -0.04 0.42 -0.75 4.63 4.07 1c7iA1 ASP 466 HB2 -0.14 0.06 -0.30 -0.04 2.71 2.28 1c7iA1 ASP 466 HB3 -0.08 0.27 -0.14 -0.04 2.70 2.71 1c7iA1 SER 467 H 0.08 0.12 0.09 -0.55 8.46 8.20 1c7iA1 SER 467 HA -0.01 0.06 0.33 -0.75 4.49 4.12 1c7iA1 SER 467 HB2 0.03 0.02 0.05 -0.04 3.95 4.00 1c7iA1 SER 467 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 1c7iA1 GLU 468 H -0.03 0.06 -0.41 -0.55 8.60 7.67 1c7iA1 GLU 468 HA -0.03 0.17 0.84 -0.75 4.29 4.52 1c7iA1 GLU 468 HB2 -0.03 -0.05 0.00 -0.04 2.09 1.97 1c7iA1 GLU 468 HB3 -0.02 0.10 -0.01 -0.04 1.99 2.01 1c7iA1 GLU 468 HG2 -0.01 -0.13 -0.41 -0.04 2.34 1.75 1c7iA1 GLU 468 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 1c7iA1 ILE 469 H -0.04 0.15 0.12 -0.55 8.25 7.94 1c7iA1 ILE 469 HA -0.07 0.21 0.73 -0.75 4.18 4.30 1c7iA1 ILE 469 HB -0.05 0.02 0.14 -0.04 1.89 1.97 1c7iA1 ILE 469 HG12 -0.04 -0.04 0.07 -0.04 1.49 1.43 1c7iA1 ILE 469 HG13 -0.04 0.08 -0.00 -0.04 1.21 1.21 1c7iA1 ILE 469 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.71 1c7iA1 ILE 469 HD13 -0.07 -0.03 -0.01 -0.04 0.88 0.73 1c7iA1 THR 470 H -0.08 0.43 0.39 -0.55 8.28 8.48 1c7iA1 THR 470 HA -0.04 0.18 0.76 -0.75 4.39 4.54 1c7iA1 THR 470 HB -0.02 -0.00 0.09 -0.04 4.32 4.34 1c7iA1 THR 470 HG23 -0.03 0.00 -0.25 -0.04 1.22 0.91 1c7iA1 ILE 471 H -0.03 0.23 0.20 -0.55 8.25 8.10 1c7iA1 ILE 471 HA -0.05 0.30 1.10 -0.75 4.18 4.78 1c7iA1 ILE 471 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 1c7iA1 ILE 471 HG12 -0.13 0.05 -0.11 -0.04 1.49 1.26 1c7iA1 ILE 471 HG13 -0.07 -0.13 -0.39 -0.04 1.21 0.58 1c7iA1 ILE 471 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 1c7iA1 ILE 471 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.80 1c7iA1 GLU 472 H 0.03 0.74 0.35 -0.55 8.60 9.17 1c7iA1 GLU 472 HA 0.03 0.15 0.98 -0.75 4.29 4.69 1c7iA1 GLU 472 HB2 0.07 0.01 0.05 -0.04 2.09 2.19 1c7iA1 GLU 472 HB3 0.05 0.01 -0.04 -0.04 1.99 1.97 1c7iA1 GLU 472 HG2 0.02 0.06 -0.13 -0.04 2.34 2.25 1c7iA1 GLU 472 HG3 0.02 -0.03 -0.26 -0.04 2.34 2.03 1c7iA1 ASN 473 H 0.03 0.15 0.11 -0.55 8.53 8.27 1c7iA1 ASN 473 HA 0.04 0.16 0.82 -0.75 4.76 5.02 1c7iA1 ASN 473 HB2 0.02 -0.06 0.13 -0.04 2.88 2.94 1c7iA1 ASN 473 HB3 0.01 0.14 0.01 -0.04 2.79 2.90 1c7iA1 ASN 473 HD21 0.02 0.01 -0.04 -0.04 7.03 6.97 1c7iA1 ASN 473 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1c7iA1 ASP 474 H 0.06 0.58 0.15 -0.55 8.40 8.64 1c7iA1 ASP 474 HA 0.12 0.08 0.30 -0.75 4.63 4.37 1c7iA1 ASP 474 HB2 0.02 0.12 -0.13 -0.04 2.71 2.67 1c7iA1 ASP 474 HB3 0.05 0.02 -0.05 -0.04 2.70 2.69 1c7iA1 PRO 475 HA 0.09 -0.03 0.32 -0.51 4.44 4.31 1c7iA1 PRO 475 HB2 0.15 -0.01 -0.10 -0.04 2.28 2.27 1c7iA1 PRO 475 HB3 0.12 -0.01 -0.05 -0.04 2.02 2.04 1c7iA1 PRO 475 HG2 0.38 0.02 -0.06 -0.04 2.03 2.33 1c7iA1 PRO 475 HG3 0.24 0.03 -0.07 -0.04 2.03 2.19 1c7iA1 PRO 475 HD2 0.23 0.20 0.12 -0.04 3.68 4.18 1c7iA1 PRO 475 HD3 0.15 0.20 -0.18 -0.04 3.65 3.78 1c7iA1 GLU 476 H 0.04 0.10 0.15 -0.55 8.60 8.34 1c7iA1 GLU 476 HA -0.03 -0.04 0.36 -0.75 4.29 3.83 1c7iA1 GLU 476 HB2 -0.23 0.22 -0.03 -0.04 2.09 2.01 1c7iA1 GLU 476 HB3 -0.29 -0.09 0.15 -0.04 1.99 1.71 1c7iA1 GLU 476 HG2 -0.15 -0.00 0.02 -0.04 2.34 2.16 1c7iA1 GLU 476 HG3 -0.09 -0.05 -0.22 -0.04 2.34 1.94 1c7iA1 SER 477 H 0.07 0.16 -0.04 -0.55 8.46 8.11 1c7iA1 SER 477 HA 0.16 0.15 0.27 -0.75 4.49 4.32 1c7iA1 SER 477 HB2 0.06 -0.11 0.06 -0.04 3.95 3.91 1c7iA1 SER 477 HB3 0.08 0.03 0.02 -0.04 3.93 4.02 1c7iA1 GLU 478 H 0.04 0.06 -0.12 -0.55 8.60 8.04 1c7iA1 GLU 478 HA 0.05 0.10 0.34 -0.75 4.29 4.03 1c7iA1 GLU 478 HB2 0.00 -0.10 0.08 -0.04 2.09 2.03 1c7iA1 GLU 478 HB3 0.01 0.07 -0.07 -0.04 1.99 1.96 1c7iA1 GLU 478 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1c7iA1 GLU 478 HG3 0.02 -0.03 0.05 -0.04 2.34 2.33 1c7iA1 LYS 479 H 0.01 0.05 -0.21 -0.55 8.42 7.71 1c7iA1 LYS 479 HA 0.04 0.06 0.36 -0.75 4.32 4.02 1c7iA1 LYS 479 HB2 -0.11 -0.07 0.09 -0.04 1.87 1.74 1c7iA1 LYS 479 HB3 -0.16 0.14 0.08 -0.04 1.79 1.80 1c7iA1 LYS 479 HG2 0.09 0.03 -0.12 -0.04 1.46 1.41 1c7iA1 LYS 479 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 1c7iA1 LYS 479 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.57 1c7iA1 LYS 479 HD3 -0.21 -0.03 -0.00 -0.04 1.68 1.40 1c7iA1 LYS 479 HE2 -0.95 0.02 -0.02 -0.04 2.99 2.01 1c7iA1 LYS 479 HE3 -0.85 0.04 -0.07 -0.04 2.99 2.06 1c7iA1 ARG 480 H 0.29 0.56 -0.15 -0.55 8.46 8.60 1c7iA1 ARG 480 HA 0.73 -0.01 0.32 -0.75 4.34 4.63 1c7iA1 ARG 480 HB2 0.72 0.09 0.05 -0.04 1.90 2.71 1c7iA1 ARG 480 HB3 0.31 0.09 0.13 -0.04 1.80 2.29 1c7iA1 ARG 480 HG2 0.28 -0.02 -0.27 -0.04 1.67 1.61 1c7iA1 ARG 480 HG3 0.31 -0.04 -0.05 -0.04 1.67 1.85 1c7iA1 ARG 480 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 1c7iA1 ARG 480 HD3 0.21 0.03 -0.10 -0.04 3.22 3.32 1c7iA1 GLN 481 H 0.19 0.67 -0.09 -0.55 8.47 8.70 1c7iA1 GLN 481 HA 0.18 -0.03 0.37 -0.75 4.36 4.12 1c7iA1 GLN 481 HB2 0.09 0.09 0.11 -0.04 2.15 2.41 1c7iA1 GLN 481 HB3 0.09 -0.05 0.04 -0.04 2.02 2.05 1c7iA1 GLN 481 HG2 0.10 -0.04 0.02 -0.04 2.40 2.44 1c7iA1 GLN 481 HG3 0.11 0.22 0.06 -0.04 2.39 2.75 1c7iA1 GLN 481 HE21 0.05 -0.04 -0.06 -0.04 6.97 6.87 1c7iA1 GLN 481 HE22 0.07 -0.03 -0.17 -0.04 7.69 7.51 1c7iA1 LYS 482 H 0.13 0.35 -0.39 -0.55 8.42 7.95 1c7iA1 LYS 482 HA 0.06 0.02 0.48 -0.75 4.32 4.12 1c7iA1 LYS 482 HB2 0.06 0.10 0.21 -0.04 1.87 2.20 1c7iA1 LYS 482 HB3 0.03 -0.06 -0.02 -0.04 1.79 1.70 1c7iA1 LYS 482 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.38 1c7iA1 LYS 482 HG3 0.04 0.30 -0.04 -0.04 1.46 1.71 1c7iA1 LYS 482 HD2 -0.02 -0.08 -0.10 -0.04 1.69 1.45 1c7iA1 LYS 482 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1c7iA1 LYS 482 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1c7iA1 LYS 482 HE3 -0.01 -0.07 -0.11 -0.04 2.99 2.76 1c7iA1 LEU 483 H 0.14 0.68 0.08 -0.55 8.37 8.72 1c7iA1 LEU 483 HA -0.04 0.04 0.48 -0.75 4.35 4.07 1c7iA1 LEU 483 HB2 -0.03 0.02 0.03 -0.04 1.64 1.62 1c7iA1 LEU 483 HB3 -0.26 -0.05 0.06 -0.04 1.64 1.35 1c7iA1 LEU 483 HG 0.15 0.10 0.01 -0.04 1.64 1.86 1c7iA1 LEU 483 HD13 0.34 -0.03 -0.08 -0.04 0.93 1.12 1c7iA1 LEU 483 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 1c7iA1 PHE 484 H 0.20 0.38 -0.41 -0.55 8.34 7.95 1c7iA1 PHE 484 HA 0.05 0.19 0.74 -0.75 4.62 4.85 1c7iA1 PHE 484 HB2 0.07 0.09 -0.02 -0.04 3.15 3.24 1c7iA1 PHE 484 HB3 0.04 -0.06 0.01 -0.04 3.06 3.01 1c7iA1 PHE 484 HD2 0.07 0.08 -0.02 -0.04 7.28 7.36 1c7iA1 PHE 484 HE2 -0.08 -0.05 -0.05 -0.04 7.38 7.15 1c7iA1 PHE 484 HZ -0.13 0.08 0.02 -0.04 7.32 7.25