============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 5 1.040 -5.030 -19.234 16.214 -99.200 -91.000 TRP6 5 1.020 -3.722 -17.453 15.371 -99.200 -91.000 TYR 38 0.840 -2.824 -19.700 29.973 -99.200 -91.000 PHE 61 1.000 5.480 -12.653 33.738 -99.200 -91.000 TYR 68 0.840 6.310 -22.980 28.760 -99.200 -91.000 TYR 78 0.840 -7.542 -3.687 21.830 -99.200 -91.000 HIS 80 0.900 -7.465 3.475 22.501 -99.200 -91.000 TYR 88 0.840 -6.684 -4.543 27.061 -99.200 -91.000 TYR 89 0.840 -7.561 4.092 28.272 -99.200 -91.000 PHE 100 1.000 -19.595 -0.990 45.359 -99.200 -91.000 HIS 112 0.900 -11.601 -10.643 40.039 -99.200 -91.000 TRP 121 1.040 -5.077 -12.179 39.476 -99.200 -91.000 TRP6 121 1.020 -6.516 -12.898 41.208 -99.200 -91.000 HIS 130 0.900 1.165 1.109 44.932 -99.200 -91.000 TRP 136 1.040 0.377 -11.456 48.814 -99.200 -91.000 TRP6 136 1.020 2.107 -10.933 47.294 -99.200 -91.000 PHE 151 1.000 -10.354 -5.923 49.259 -99.200 -91.000 PHE 152 1.000 -12.607 -8.193 45.595 -99.200 -91.000 TYR 184 0.840 -21.696 -15.425 35.490 -99.200 -91.000 TYR 187 0.840 -11.227 -8.158 28.168 -99.200 -91.000 PHE 191 1.000 -22.245 -5.923 31.177 -99.200 -91.000 HIS 192 0.900 -23.707 -11.034 29.626 -99.200 -91.000 PHE 203 1.000 -12.144 -5.542 40.088 -99.200 -91.000 HIS 206 0.900 -11.066 0.662 25.931 -99.200 -91.000 TYR 220 0.840 -24.328 -2.178 33.834 -99.200 -91.000 TYR 235 0.840 -12.904 4.725 27.267 -99.200 -91.000 TRP 240 1.040 -9.521 0.744 38.828 -99.200 -91.000 TRP6 240 1.020 -9.475 -0.693 40.708 -99.200 -91.000 HIS 246 0.900 -6.357 -9.953 25.353 -99.200 -91.000 TRP 260 1.040 2.408 -9.420 8.954 -99.200 -91.000 TRP6 260 1.020 0.832 -8.339 10.349 -99.200 -91.000 PHE 262 1.000 -4.468 -17.628 8.156 -99.200 -91.000 PHE 270 1.000 -12.632 -13.884 5.358 -99.200 -91.000 PHE 278 1.000 -14.506 -15.960 9.980 -99.200 -91.000 HIS 279 0.900 -18.479 -9.609 10.629 -99.200 -91.000 PHE 281 1.000 -9.555 -8.337 13.917 -99.200 -91.000 PHE 296 1.000 -6.970 -13.027 15.942 -99.200 -91.000 TYR 315 0.840 2.928 -6.721 23.593 -99.200 -91.000 PHE 318 1.000 11.097 -1.155 35.865 -99.200 -91.000 TYR 320 0.840 0.622 -6.018 33.065 -99.200 -91.000 TYR 321 0.840 8.834 -8.876 32.889 -99.200 -91.000 TRP 337 1.040 28.082 3.756 33.162 -99.200 -91.000 TRP6 337 1.020 27.272 5.809 34.019 -99.200 -91.000 TRP 351 1.040 33.377 5.044 38.418 -99.200 -91.000 TRP6 351 1.020 31.691 5.710 36.900 -99.200 -91.000 TYR 390 0.840 14.703 11.090 17.932 -99.200 -91.000 TYR 405 0.840 31.617 17.834 25.425 -99.200 -91.000 TYR 415 0.840 29.166 17.046 20.350 -99.200 -91.000 PHE 416 1.000 30.598 24.990 17.531 -99.200 -91.000 TRP 429 1.040 28.279 19.918 2.514 -99.200 -91.000 TRP6 429 1.020 28.323 18.073 3.994 -99.200 -91.000 HIS 439 0.900 29.772 8.317 7.746 -99.200 -91.000 TRP 448 1.040 23.804 8.079 9.956 -99.200 -91.000 TRP6 448 1.020 24.776 6.977 8.105 -99.200 -91.000 HIS 456 0.900 16.144 12.460 4.279 -99.200 -91.000 PHE 464 1.000 21.214 8.643 4.000 -99.200 -91.000 TYR 467 0.840 26.113 11.793 -1.234 -99.200 -91.000 PHE 468 1.000 29.601 9.779 2.073 -99.200 -91.000 HIS 502 0.900 35.172 -5.391 21.572 -99.200 -91.000 TYR 505 0.840 39.752 2.530 10.126 -99.200 -91.000 PHE 506 1.000 32.210 3.105 18.584 -99.200 -91.000 TYR 508 0.840 32.834 12.376 19.020 -99.200 -91.000 PHE 523 1.000 30.865 13.185 7.009 -99.200 -91.000 HIS 526 0.900 34.677 21.436 19.607 -99.200 -91.000 TRP 541 1.040 46.126 5.956 14.874 -99.200 -91.000 TRP6 541 1.020 45.016 8.025 14.587 -99.200 -91.000 PHE 550 1.000 44.339 15.344 9.840 -99.200 -91.000 TYR 565 0.840 36.121 24.873 17.092 -99.200 -91.000 HIS 576 0.900 28.514 12.043 23.060 -99.200 -91.000 PHE 599 1.000 36.820 7.885 42.142 -99.200 -91.000 PHE 609 1.000 37.884 5.626 36.947 -99.200 -91.000 PHE 612 1.000 34.049 13.483 33.760 -99.200 -91.000 PHE 621 1.000 30.836 9.520 32.299 -99.200 -91.000 PHE 629 1.000 24.777 20.413 31.248 -99.200 -91.000 TYR 637 0.840 12.482 12.221 23.006 -99.200 -91.000 PHE 640 1.000 20.675 16.818 26.642 -99.200 -91.000 PHE 645 1.000 20.654 15.968 17.184 -99.200 -91.000 TYR 646 0.840 11.811 16.083 18.256 -99.200 -91.000 PHE 666 1.000 3.852 -2.542 18.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3iA1 SER 5 HA 0.02 -0.11 0.21 -0.75 4.49 3.85 2d3iA1 SER 5 HB2 0.03 -0.03 0.04 -0.04 3.95 3.94 2d3iA1 SER 5 HB3 0.04 0.04 0.05 -0.04 3.93 4.03 2d3iA1 VAL 6 H 0.01 0.14 0.07 -0.55 8.24 7.91 2d3iA1 VAL 6 HA -0.01 0.27 0.88 -0.75 4.13 4.52 2d3iA1 VAL 6 HB -0.01 -0.06 -0.07 -0.04 2.12 1.95 2d3iA1 VAL 6 HG13 -0.03 -0.02 -0.48 -0.04 0.97 0.40 2d3iA1 VAL 6 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68 2d3iA1 ILE 7 H -0.12 0.84 0.23 -0.55 8.25 8.65 2d3iA1 ILE 7 HA -0.02 0.08 0.72 -0.75 4.18 4.20 2d3iA1 ILE 7 HB -0.37 0.03 0.12 -0.04 1.89 1.63 2d3iA1 ILE 7 HG12 -0.06 0.14 -0.14 -0.04 1.49 1.38 2d3iA1 ILE 7 HG13 0.01 0.01 -0.10 -0.04 1.21 1.10 2d3iA1 ILE 7 HG23 0.12 -0.02 -0.22 -0.04 0.93 0.77 2d3iA1 ILE 7 HD13 0.05 -0.02 -0.36 -0.04 0.88 0.51 2d3iA1 ARG 8 H -0.03 0.17 0.09 -0.55 8.46 8.14 2d3iA1 ARG 8 HA 0.01 0.21 0.76 -0.75 4.34 4.57 2d3iA1 ARG 8 HB2 -0.04 -0.17 0.12 -0.04 1.90 1.78 2d3iA1 ARG 8 HB3 -0.02 0.09 -0.01 -0.04 1.80 1.82 2d3iA1 ARG 8 HG2 -0.01 0.01 -0.16 -0.04 1.67 1.47 2d3iA1 ARG 8 HG3 -0.02 0.02 -0.22 -0.04 1.67 1.40 2d3iA1 ARG 8 HD2 -0.02 0.22 -0.17 -0.04 3.22 3.21 2d3iA1 ARG 8 HD3 -0.02 0.00 -0.13 -0.04 3.22 3.04 2d3iA1 TRP 9 H 0.17 0.82 0.37 -0.55 7.97 8.79 2d3iA1 TRP 9 HA -0.05 0.11 0.83 -0.75 4.62 4.75 2d3iA1 TRP 9 HB2 -0.10 0.04 0.03 -0.04 3.23 3.16 2d3iA1 TRP 9 HB3 -0.05 -0.05 0.06 -0.04 3.23 3.14 2d3iA1 TRP 9 HD1 -0.05 -0.07 -0.36 -0.04 7.22 6.69 2d3iA1 TRP 9 HE1 -0.17 -0.06 0.03 -0.04 10.20 9.96 2d3iA1 TRP 9 HE3 -0.05 0.01 -0.17 -0.04 7.59 7.33 2d3iA1 TRP 9 HZ2 -0.17 -0.04 -0.11 -0.04 7.44 7.08 2d3iA1 TRP 9 HZ3 0.19 0.04 -0.14 -0.04 7.13 7.17 2d3iA1 TRP 9 HH2 0.36 -0.02 -0.16 -0.04 7.19 7.33 2d3iA1 CYS 10 H -0.55 0.58 0.38 -0.55 8.50 8.36 2d3iA1 CYS 10 HA -0.00 0.35 1.03 -0.75 4.58 5.21 2d3iA1 CYS 10 HB2 -0.17 -0.03 0.04 -0.04 2.97 2.78 2d3iA1 CYS 10 HB3 -0.18 -0.06 0.13 -0.04 2.97 2.82 2d3iA1 THR 11 H 0.07 0.65 0.32 -0.55 8.28 8.77 2d3iA1 THR 11 HA 0.13 0.15 0.80 -0.75 4.39 4.72 2d3iA1 THR 11 HB 0.07 -0.14 -0.00 -0.04 4.32 4.21 2d3iA1 THR 11 HG23 0.15 0.05 -0.27 -0.04 1.22 1.11 2d3iA1 ILE 12 H 0.06 0.13 0.12 -0.55 8.25 8.01 2d3iA1 ILE 12 HA 0.02 0.39 0.98 -0.75 4.18 4.81 2d3iA1 ILE 12 HB 0.04 -0.02 -0.02 -0.04 1.89 1.85 2d3iA1 ILE 12 HG12 0.05 0.07 -0.08 -0.04 1.49 1.48 2d3iA1 ILE 12 HG13 0.07 -0.07 0.01 -0.04 1.21 1.18 2d3iA1 ILE 12 HG23 0.05 0.00 -0.37 -0.04 0.93 0.57 2d3iA1 ILE 12 HD13 0.06 0.01 0.03 -0.04 0.88 0.94 2d3iA1 SER 13 H 0.03 0.19 0.02 -0.55 8.46 8.16 2d3iA1 SER 13 HA 0.02 0.18 0.50 -0.75 4.49 4.43 2d3iA1 SER 13 HB2 0.02 0.11 0.19 -0.04 3.95 4.23 2d3iA1 SER 13 HB3 0.03 0.14 -0.20 -0.04 3.93 3.86 2d3iA1 SER 14 H 0.01 0.24 0.15 -0.55 8.46 8.31 2d3iA1 SER 14 HA 0.01 0.06 0.44 -0.75 4.49 4.24 2d3iA1 SER 14 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 2d3iA1 SER 14 HB3 0.01 0.04 0.02 -0.04 3.93 3.95 2d3iA1 PRO 15 HA 0.02 0.10 0.46 -0.51 4.44 4.50 2d3iA1 PRO 15 HB2 0.02 0.04 0.04 -0.04 2.28 2.35 2d3iA1 PRO 15 HB3 0.02 0.11 0.07 -0.04 2.02 2.17 2d3iA1 PRO 15 HG2 0.01 0.19 0.07 -0.04 2.03 2.27 2d3iA1 PRO 15 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 2d3iA1 PRO 15 HD2 0.01 0.05 0.09 -0.04 3.68 3.79 2d3iA1 PRO 15 HD3 0.01 0.07 0.15 -0.04 3.65 3.84 2d3iA1 GLU 16 H 0.03 0.11 -0.35 -0.55 8.60 7.84 2d3iA1 GLU 16 HA 0.03 0.11 0.38 -0.75 4.29 4.05 2d3iA1 GLU 16 HB2 0.04 -0.00 0.14 -0.04 2.09 2.24 2d3iA1 GLU 16 HB3 0.06 0.00 0.00 -0.04 1.99 2.02 2d3iA1 GLU 16 HG2 0.04 0.01 0.07 -0.04 2.34 2.42 2d3iA1 GLU 16 HG3 0.04 0.09 0.01 -0.04 2.34 2.44 2d3iA1 GLU 17 H 0.03 0.47 -0.14 -0.55 8.60 8.41 2d3iA1 GLU 17 HA 0.04 -0.02 0.32 -0.75 4.29 3.87 2d3iA1 GLU 17 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 2d3iA1 GLU 17 HB3 0.02 0.18 0.18 -0.04 1.99 2.33 2d3iA1 GLU 17 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 2d3iA1 GLU 17 HG3 0.01 0.04 -0.19 -0.04 2.34 2.16 2d3iA1 LYS 18 H 0.02 0.56 -0.20 -0.55 8.42 8.24 2d3iA1 LYS 18 HA 0.01 0.01 0.38 -0.75 4.32 3.96 2d3iA1 LYS 18 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2d3iA1 LYS 18 HB3 0.02 0.14 0.16 -0.04 1.79 2.08 2d3iA1 LYS 18 HG2 0.02 0.01 -0.22 -0.04 1.46 1.24 2d3iA1 LYS 18 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 2d3iA1 LYS 18 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 2d3iA1 LYS 18 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 2d3iA1 LYS 18 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2d3iA1 LYS 18 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2d3iA1 LYS 19 H 0.03 0.51 -0.11 -0.55 8.42 8.30 2d3iA1 LYS 19 HA 0.12 0.06 0.43 -0.75 4.32 4.17 2d3iA1 LYS 19 HB2 0.05 0.04 0.09 -0.04 1.87 2.01 2d3iA1 LYS 19 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 2d3iA1 LYS 19 HG2 0.16 -0.06 -0.28 -0.04 1.46 1.24 2d3iA1 LYS 19 HG3 0.23 0.01 0.00 -0.04 1.46 1.65 2d3iA1 LYS 19 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 2d3iA1 LYS 19 HD3 0.01 -0.11 -0.12 -0.04 1.68 1.42 2d3iA1 LYS 19 HE2 0.01 -0.13 -0.01 -0.04 2.99 2.82 2d3iA1 LYS 19 HE3 -0.34 0.11 0.01 -0.04 2.99 2.73 2d3iA1 CYS 20 H 0.01 0.69 -0.13 -0.55 8.50 8.53 2d3iA1 CYS 20 HA -0.06 0.03 0.33 -0.75 4.58 4.12 2d3iA1 CYS 20 HB2 0.00 -0.01 0.01 -0.04 2.97 2.94 2d3iA1 CYS 20 HB3 0.02 0.10 0.12 -0.04 2.97 3.16 2d3iA1 ASN 21 H -0.01 0.66 -0.13 -0.55 8.53 8.51 2d3iA1 ASN 21 HA -0.04 -0.01 0.39 -0.75 4.76 4.34 2d3iA1 ASN 21 HB2 -0.01 0.14 0.14 -0.04 2.88 3.10 2d3iA1 ASN 21 HB3 -0.03 -0.03 0.01 -0.04 2.79 2.70 2d3iA1 ASN 21 HD21 0.00 -0.08 -0.05 -0.04 7.03 6.86 2d3iA1 ASN 21 HD22 -0.00 0.01 -0.12 -0.04 7.74 7.58 2d3iA1 ASN 22 H -0.05 0.41 -0.42 -0.55 8.53 7.93 2d3iA1 ASN 22 HA -0.12 -0.01 0.44 -0.75 4.76 4.31 2d3iA1 ASN 22 HB2 0.00 0.11 0.15 -0.04 2.88 3.10 2d3iA1 ASN 22 HB3 -0.03 0.16 0.12 -0.04 2.79 3.00 2d3iA1 ASN 22 HD21 0.06 -0.03 -0.02 -0.04 7.03 7.00 2d3iA1 ASN 22 HD22 0.06 0.01 -0.02 -0.04 7.74 7.74 2d3iA1 LEU 23 H -0.22 0.51 -0.18 -0.55 8.37 7.93 2d3iA1 LEU 23 HA -0.90 0.03 0.39 -0.75 4.35 3.12 2d3iA1 LEU 23 HB2 -0.22 0.03 0.02 -0.04 1.64 1.43 2d3iA1 LEU 23 HB3 -0.13 0.13 0.10 -0.04 1.64 1.70 2d3iA1 LEU 23 HG 0.05 -0.02 -0.25 -0.04 1.64 1.38 2d3iA1 LEU 23 HD13 -0.44 -0.01 -0.05 -0.04 0.93 0.39 2d3iA1 LEU 23 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.77 2d3iA1 ARG 24 H -0.12 0.48 -0.20 -0.55 8.46 8.06 2d3iA1 ARG 24 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 2d3iA1 ARG 24 HB2 -0.04 -0.05 -0.02 -0.04 1.90 1.74 2d3iA1 ARG 24 HB3 -0.06 0.17 0.18 -0.04 1.80 2.05 2d3iA1 ARG 24 HG2 -0.03 -0.07 -0.09 -0.04 1.67 1.45 2d3iA1 ARG 24 HG3 -0.03 0.41 0.10 -0.04 1.67 2.12 2d3iA1 ARG 24 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 2d3iA1 ARG 24 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.08 2d3iA1 ASP 25 H -0.12 0.51 -0.19 -0.55 8.40 8.05 2d3iA1 ASP 25 HA -0.05 -0.00 0.42 -0.75 4.63 4.24 2d3iA1 ASP 25 HB2 -0.13 0.17 0.14 -0.04 2.71 2.85 2d3iA1 ASP 25 HB3 -0.07 -0.07 0.05 -0.04 2.70 2.57 2d3iA1 LEU 26 H -0.24 0.35 -0.35 -0.55 8.37 7.58 2d3iA1 LEU 26 HA -0.07 0.03 0.50 -0.75 4.35 4.06 2d3iA1 LEU 26 HB2 -0.57 0.10 0.11 -0.04 1.64 1.24 2d3iA1 LEU 26 HB3 -0.13 -0.06 0.11 -0.04 1.64 1.52 2d3iA1 LEU 26 HG -0.35 0.14 0.06 -0.04 1.64 1.45 2d3iA1 LEU 26 HD13 -0.92 -0.02 -0.05 -0.04 0.93 -0.11 2d3iA1 LEU 26 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 2d3iA1 THR 27 H -0.05 0.41 -0.46 -0.55 8.28 7.64 2d3iA1 THR 27 HA 0.02 0.14 0.97 -0.75 4.39 4.77 2d3iA1 THR 27 HB 0.13 -0.01 0.20 -0.04 4.32 4.60 2d3iA1 THR 27 HG23 -0.09 -0.00 -0.16 -0.04 1.22 0.93 2d3iA1 GLN 28 H -0.01 0.32 -0.08 -0.55 8.47 8.15 2d3iA1 GLN 28 HA 0.02 0.05 0.45 -0.75 4.36 4.13 2d3iA1 GLN 28 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 2d3iA1 GLN 28 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.96 2d3iA1 GLN 28 HG2 -0.02 0.29 0.12 -0.04 2.40 2.75 2d3iA1 GLN 28 HG3 -0.02 -0.07 0.06 -0.04 2.39 2.32 2d3iA1 GLN 28 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2d3iA1 GLN 28 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 2d3iA1 GLN 29 H 0.01 0.06 -0.32 -0.55 8.47 7.67 2d3iA1 GLN 29 HA 0.01 0.19 0.69 -0.75 4.36 4.49 2d3iA1 GLN 29 HB2 0.00 -0.01 0.00 -0.04 2.15 2.10 2d3iA1 GLN 29 HB3 -0.00 -0.02 -0.00 -0.04 2.02 1.96 2d3iA1 GLN 29 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.31 2d3iA1 GLN 29 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 2d3iA1 GLN 29 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2d3iA1 GLN 29 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 2d3iA1 GLU 30 H 0.03 0.27 -0.40 -0.55 8.60 7.95 2d3iA1 GLU 30 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 2d3iA1 GLU 30 HB2 0.07 0.34 0.01 -0.04 2.09 2.48 2d3iA1 GLU 30 HB3 0.01 -0.16 0.10 -0.04 1.99 1.90 2d3iA1 GLU 30 HG2 0.02 -0.13 0.06 -0.04 2.34 2.25 2d3iA1 GLU 30 HG3 -0.02 0.02 0.09 -0.04 2.34 2.40 2d3iA1 ARG 31 H 0.01 0.05 0.13 -0.55 8.46 8.10 2d3iA1 ARG 31 HA 0.02 0.08 0.37 -0.75 4.34 4.06 2d3iA1 ARG 31 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 2d3iA1 ARG 31 HB3 0.03 -0.07 0.10 -0.04 1.80 1.82 2d3iA1 ARG 31 HG2 0.03 0.09 -0.11 -0.04 1.67 1.64 2d3iA1 ARG 31 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 2d3iA1 ARG 31 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2d3iA1 ARG 31 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 2d3iA1 ILE 32 H 0.08 0.00 -0.22 -0.55 8.25 7.56 2d3iA1 ILE 32 HA 0.08 0.42 0.95 -0.75 4.18 4.87 2d3iA1 ILE 32 HB 0.24 -0.09 0.05 -0.04 1.89 2.04 2d3iA1 ILE 32 HG12 0.08 0.08 -0.14 -0.04 1.49 1.47 2d3iA1 ILE 32 HG13 0.07 -0.14 -0.23 -0.04 1.21 0.87 2d3iA1 ILE 32 HG23 0.12 0.05 -0.17 -0.04 0.93 0.88 2d3iA1 ILE 32 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.88 2d3iA1 SER 33 H 0.05 0.55 0.27 -0.55 8.46 8.79 2d3iA1 SER 33 HA 0.13 0.26 0.71 -0.75 4.49 4.83 2d3iA1 SER 33 HB2 0.01 -0.10 -0.01 -0.04 3.95 3.81 2d3iA1 SER 33 HB3 0.02 -0.06 0.11 -0.04 3.93 3.96 2d3iA1 LEU 34 H 0.00 0.26 0.15 -0.55 8.37 8.24 2d3iA1 LEU 34 HA -0.25 0.19 1.02 -0.75 4.35 4.56 2d3iA1 LEU 34 HB2 -0.20 0.03 -0.14 -0.04 1.64 1.29 2d3iA1 LEU 34 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.47 2d3iA1 LEU 34 HG -0.78 -0.03 -0.08 -0.04 1.64 0.72 2d3iA1 LEU 34 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.67 2d3iA1 LEU 34 HD23 -0.03 0.03 -0.00 -0.04 0.89 0.84 2d3iA1 THR 35 H -0.05 0.75 0.39 -0.55 8.28 8.82 2d3iA1 THR 35 HA -0.01 0.15 0.83 -0.75 4.39 4.61 2d3iA1 THR 35 HB -0.01 -0.04 -0.10 -0.04 4.32 4.12 2d3iA1 THR 35 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 2d3iA1 CYS 36 H 0.01 0.20 0.15 -0.55 8.50 8.31 2d3iA1 CYS 36 HA 0.09 0.31 1.12 -0.75 4.58 5.34 2d3iA1 CYS 36 HB2 0.02 0.00 0.06 -0.04 2.97 3.00 2d3iA1 CYS 36 HB3 0.05 -0.04 -0.02 -0.04 2.97 2.91 2d3iA1 VAL 37 H 0.07 0.69 0.33 -0.55 8.24 8.77 2d3iA1 VAL 37 HA 0.01 0.15 0.88 -0.75 4.13 4.41 2d3iA1 VAL 37 HB -0.01 -0.06 0.01 -0.04 2.12 2.02 2d3iA1 VAL 37 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 2d3iA1 VAL 37 HG23 -0.01 0.04 -0.26 -0.04 0.95 0.68 2d3iA1 GLN 38 H 0.01 0.20 0.10 -0.55 8.47 8.23 2d3iA1 GLN 38 HA 0.02 0.15 0.87 -0.75 4.36 4.65 2d3iA1 GLN 38 HB2 0.02 -0.06 -0.03 -0.04 2.15 2.04 2d3iA1 GLN 38 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2d3iA1 GLN 38 HG2 -0.00 0.01 -0.43 -0.04 2.40 1.94 2d3iA1 GLN 38 HG3 0.01 0.02 -0.22 -0.04 2.39 2.16 2d3iA1 GLN 38 HE21 0.01 -0.07 -0.22 -0.04 6.97 6.65 2d3iA1 GLN 38 HE22 0.01 0.05 -0.34 -0.04 7.69 7.36 2d3iA1 LYS 39 H -0.00 0.67 0.30 -0.55 8.42 8.83 2d3iA1 LYS 39 HA -0.03 0.20 0.80 -0.75 4.32 4.54 2d3iA1 LYS 39 HB2 -0.04 0.06 -0.09 -0.04 1.87 1.75 2d3iA1 LYS 39 HB3 -0.06 -0.19 0.02 -0.04 1.79 1.52 2d3iA1 LYS 39 HG2 -0.04 0.04 -0.47 -0.04 1.46 0.94 2d3iA1 LYS 39 HG3 -0.07 -0.01 -0.37 -0.04 1.46 0.97 2d3iA1 LYS 39 HD2 -0.05 -0.09 -0.06 -0.04 1.69 1.45 2d3iA1 LYS 39 HD3 -0.03 0.13 -0.01 -0.04 1.68 1.72 2d3iA1 LYS 39 HE2 -0.04 0.02 -0.19 -0.04 2.99 2.75 2d3iA1 LYS 39 HE3 -0.05 0.01 -0.13 -0.04 2.99 2.78 2d3iA1 ALA 40 H -0.04 0.14 0.12 -0.55 8.40 8.07 2d3iA1 ALA 40 HA -0.02 0.12 0.42 -0.75 4.34 4.11 2d3iA1 ALA 40 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 2d3iA1 THR 41 H -0.08 0.09 0.03 -0.55 8.28 7.77 2d3iA1 THR 41 HA 0.00 0.31 0.76 -0.75 4.39 4.71 2d3iA1 THR 41 HB -0.05 -0.01 0.17 -0.04 4.32 4.38 2d3iA1 THR 41 HG23 -0.04 0.05 -0.20 -0.04 1.22 0.98 2d3iA1 TYR 42 H 0.20 0.24 0.14 -0.55 8.29 8.32 2d3iA1 TYR 42 HA -0.06 0.14 0.30 -0.75 4.56 4.19 2d3iA1 TYR 42 HB2 -0.05 0.07 0.03 -0.04 3.06 3.07 2d3iA1 TYR 42 HB3 -0.03 0.06 0.12 -0.04 2.98 3.09 2d3iA1 TYR 42 HD2 -0.05 0.02 -0.07 -0.04 7.15 7.00 2d3iA1 TYR 42 HE2 -0.04 0.07 -0.02 -0.04 6.85 6.82 2d3iA1 LEU 43 H -1.20 0.09 -0.26 -0.55 8.37 6.45 2d3iA1 LEU 43 HA -0.55 0.13 0.43 -0.75 4.35 3.60 2d3iA1 LEU 43 HB2 -0.88 0.04 0.05 -0.04 1.64 0.80 2d3iA1 LEU 43 HB3 -0.47 -0.03 0.01 -0.04 1.64 1.11 2d3iA1 LEU 43 HG -0.22 0.01 -0.20 -0.04 1.64 1.19 2d3iA1 LEU 43 HD13 -0.23 0.00 0.02 -0.04 0.93 0.68 2d3iA1 LEU 43 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.74 2d3iA1 ASP 44 H -0.26 0.16 -0.24 -0.55 8.40 7.51 2d3iA1 ASP 44 HA -0.15 0.12 0.42 -0.75 4.63 4.27 2d3iA1 ASP 44 HB2 -0.11 0.05 0.10 -0.04 2.71 2.71 2d3iA1 ASP 44 HB3 -0.09 0.07 0.06 -0.04 2.70 2.70 2d3iA1 CYS 45 H -0.16 0.22 -0.44 -0.55 8.50 7.58 2d3iA1 CYS 45 HA -0.11 0.07 0.39 -0.75 4.58 4.18 2d3iA1 CYS 45 HB2 -0.07 0.11 0.11 -0.04 2.97 3.07 2d3iA1 CYS 45 HB3 -0.11 0.02 -0.12 -0.04 2.97 2.71 2d3iA1 ILE 46 H -0.20 0.44 -0.08 -0.55 8.25 7.86 2d3iA1 ILE 46 HA -0.18 0.05 0.33 -0.75 4.18 3.62 2d3iA1 ILE 46 HB -0.40 0.06 0.15 -0.04 1.89 1.65 2d3iA1 ILE 46 HG12 -0.07 0.00 -0.04 -0.04 1.49 1.34 2d3iA1 ILE 46 HG13 -0.03 0.11 -0.01 -0.04 1.21 1.24 2d3iA1 ILE 46 HG23 -0.63 0.02 -0.18 -0.04 0.93 0.10 2d3iA1 ILE 46 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.78 2d3iA1 LYS 47 H -0.30 0.49 -0.24 -0.55 8.42 7.82 2d3iA1 LYS 47 HA -0.19 0.06 0.36 -0.75 4.32 3.80 2d3iA1 LYS 47 HB2 -0.13 0.04 0.12 -0.04 1.87 1.85 2d3iA1 LYS 47 HB3 -0.05 -0.00 -0.03 -0.04 1.79 1.67 2d3iA1 LYS 47 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 2d3iA1 LYS 47 HG3 -0.37 0.08 0.05 -0.04 1.46 1.18 2d3iA1 LYS 47 HD2 -0.12 -0.08 -0.12 -0.04 1.69 1.33 2d3iA1 LYS 47 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 2d3iA1 LYS 47 HE2 0.11 0.03 -0.04 -0.04 2.99 3.05 2d3iA1 LYS 47 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.85 2d3iA1 ALA 48 H -0.12 0.50 -0.25 -0.55 8.40 7.97 2d3iA1 ALA 48 HA -0.06 0.05 0.31 -0.75 4.34 3.88 2d3iA1 ALA 48 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.30 2d3iA1 ILE 49 H -0.12 0.67 -0.26 -0.55 8.25 7.99 2d3iA1 ILE 49 HA -0.08 0.11 0.38 -0.75 4.18 3.84 2d3iA1 ILE 49 HB -0.12 0.10 0.03 -0.04 1.89 1.87 2d3iA1 ILE 49 HG12 -0.16 -0.15 -0.49 -0.04 1.49 0.64 2d3iA1 ILE 49 HG13 -0.15 0.16 -0.09 -0.04 1.21 1.09 2d3iA1 ILE 49 HG23 -0.09 0.02 -0.21 -0.04 0.93 0.60 2d3iA1 ILE 49 HD13 -0.21 0.01 -0.34 -0.04 0.88 0.29 2d3iA1 ALA 50 H -0.07 0.55 -0.13 -0.55 8.40 8.21 2d3iA1 ALA 50 HA 0.00 0.02 0.45 -0.75 4.34 4.06 2d3iA1 ALA 50 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 2d3iA1 ASN 51 H -0.02 0.38 -0.43 -0.55 8.53 7.92 2d3iA1 ASN 51 HA -0.00 0.10 0.63 -0.75 4.76 4.73 2d3iA1 ASN 51 HB2 -0.02 0.14 0.11 -0.04 2.88 3.07 2d3iA1 ASN 51 HB3 -0.01 -0.06 0.10 -0.04 2.79 2.77 2d3iA1 ASN 51 HD21 0.03 -0.08 -0.05 -0.04 7.03 6.89 2d3iA1 ASN 51 HD22 0.01 0.21 -0.03 -0.04 7.74 7.90 2d3iA1 ASN 52 H -0.03 0.43 -0.53 -0.55 8.53 7.86 2d3iA1 ASN 52 HA -0.03 0.07 0.36 -0.75 4.76 4.41 2d3iA1 ASN 52 HB2 -0.01 -0.02 -0.14 -0.04 2.88 2.67 2d3iA1 ASN 52 HB3 -0.01 0.17 0.07 -0.04 2.79 2.98 2d3iA1 ASN 52 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.96 2d3iA1 ASN 52 HD22 -0.01 0.03 0.07 -0.04 7.74 7.78 2d3iA1 GLU 53 H -0.04 0.60 0.04 -0.55 8.60 8.65 2d3iA1 GLU 53 HA -0.03 0.16 0.79 -0.75 4.29 4.46 2d3iA1 GLU 53 HB2 -0.04 -0.05 -0.01 -0.04 2.09 1.95 2d3iA1 GLU 53 HB3 -0.03 -0.09 0.01 -0.04 1.99 1.84 2d3iA1 GLU 53 HG2 -0.02 -0.01 -0.06 -0.04 2.34 2.20 2d3iA1 GLU 53 HG3 -0.02 0.19 -0.32 -0.04 2.34 2.15 2d3iA1 ALA 54 H -0.06 0.27 0.01 -0.55 8.40 8.08 2d3iA1 ALA 54 HA -0.06 0.11 0.51 -0.75 4.34 4.14 2d3iA1 ALA 54 HB3 -0.10 0.01 -0.18 -0.04 1.41 1.09 2d3iA1 ASP 55 H -0.13 0.84 0.38 -0.55 8.40 8.94 2d3iA1 ASP 55 HA -0.09 0.25 1.23 -0.75 4.63 5.26 2d3iA1 ASP 55 HB2 -0.07 -0.03 0.07 -0.04 2.71 2.64 2d3iA1 ASP 55 HB3 -0.05 -0.02 0.08 -0.04 2.70 2.67 2d3iA1 ALA 56 H -0.40 0.28 0.33 -0.55 8.40 8.06 2d3iA1 ALA 56 HA -0.37 0.37 0.73 -0.75 4.34 4.32 2d3iA1 ALA 56 HB3 -0.63 -0.00 -0.12 -0.04 1.41 0.61 2d3iA1 ILE 57 H -0.46 0.42 0.28 -0.55 8.25 7.94 2d3iA1 ILE 57 HA -0.71 0.09 0.59 -0.75 4.18 3.40 2d3iA1 ILE 57 HB -0.33 0.09 -0.02 -0.04 1.89 1.60 2d3iA1 ILE 57 HG12 -0.02 0.09 -0.21 -0.04 1.49 1.31 2d3iA1 ILE 57 HG13 -0.03 0.09 0.19 -0.04 1.21 1.42 2d3iA1 ILE 57 HG23 -0.14 -0.02 -0.17 -0.04 0.93 0.56 2d3iA1 ILE 57 HD13 -0.00 -0.04 -0.07 -0.04 0.88 0.73 2d3iA1 SER 58 H 0.17 0.22 0.18 -0.55 8.46 8.48 2d3iA1 SER 58 HA 0.18 0.16 0.56 -0.75 4.49 4.64 2d3iA1 SER 58 HB2 0.27 0.01 0.02 -0.04 3.95 4.21 2d3iA1 SER 58 HB3 0.12 0.20 0.17 -0.04 3.93 4.37 2d3iA1 LEU 59 H 0.10 0.74 0.31 -0.55 8.37 8.98 2d3iA1 LEU 59 HA -0.03 0.17 1.02 -0.75 4.35 4.75 2d3iA1 LEU 59 HB2 0.01 0.07 -0.04 -0.04 1.64 1.64 2d3iA1 LEU 59 HB3 -0.06 -0.10 -0.04 -0.04 1.64 1.40 2d3iA1 LEU 59 HG -0.00 0.07 -0.49 -0.04 1.64 1.18 2d3iA1 LEU 59 HD13 0.02 0.01 -0.23 -0.04 0.93 0.69 2d3iA1 LEU 59 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2d3iA1 ASP 60 H -0.26 0.15 0.17 -0.55 8.40 7.91 2d3iA1 ASP 60 HA -1.30 0.12 0.59 -0.75 4.63 3.29 2d3iA1 ASP 60 HB2 -0.39 0.12 0.16 -0.04 2.71 2.55 2d3iA1 ASP 60 HB3 -0.19 0.02 0.15 -0.04 2.70 2.64 2d3iA1 GLY 61 H 0.21 0.22 0.15 -0.55 8.43 8.46 2d3iA1 GLY 61 HA2 0.30 0.18 0.34 -0.51 4.01 4.32 2d3iA1 GLY 61 HA3 0.32 0.16 0.32 -0.51 4.01 4.31 2d3iA1 GLY 62 H 0.15 -0.14 -0.18 -0.55 8.43 7.71 2d3iA1 GLY 62 HA2 0.08 0.13 0.47 -0.51 4.01 4.17 2d3iA1 GLY 62 HA3 0.08 0.36 0.43 -0.51 4.01 4.37 2d3iA1 GLN 63 H -0.02 0.24 -0.25 -0.55 8.47 7.90 2d3iA1 GLN 63 HA 0.00 0.14 0.69 -0.75 4.36 4.43 2d3iA1 GLN 63 HB2 -0.18 -0.02 0.10 -0.04 2.15 2.02 2d3iA1 GLN 63 HB3 -0.13 0.03 -0.04 -0.04 2.02 1.84 2d3iA1 GLN 63 HG2 -1.17 -0.03 -0.01 -0.04 2.40 1.15 2d3iA1 GLN 63 HG3 -0.86 0.06 -0.03 -0.04 2.39 1.52 2d3iA1 GLN 63 HE21 -0.18 -0.04 -0.52 -0.04 6.97 6.19 2d3iA1 GLN 63 HE22 -0.28 0.09 -0.21 -0.04 7.69 7.25 2d3iA1 VAL 64 H 0.10 0.35 -0.14 -0.55 8.24 8.00 2d3iA1 VAL 64 HA 0.05 0.05 0.33 -0.75 4.13 3.81 2d3iA1 VAL 64 HB 0.23 0.10 0.07 -0.04 2.12 2.49 2d3iA1 VAL 64 HG13 0.06 0.01 -0.16 -0.04 0.97 0.83 2d3iA1 VAL 64 HG23 0.07 0.03 -0.17 -0.04 0.95 0.84 2d3iA1 PHE 65 H 0.27 0.32 -0.44 -0.55 8.34 7.94 2d3iA1 PHE 65 HA 0.13 0.03 0.31 -0.75 4.62 4.34 2d3iA1 PHE 65 HB2 -0.01 0.01 0.06 -0.04 3.15 3.17 2d3iA1 PHE 65 HB3 -0.02 0.21 0.10 -0.04 3.06 3.31 2d3iA1 PHE 65 HD2 -0.15 -0.00 -0.12 -0.04 7.28 6.97 2d3iA1 PHE 65 HE2 -0.61 0.02 -0.07 -0.04 7.38 6.67 2d3iA1 PHE 65 HZ -0.20 0.03 -0.09 -0.04 7.32 7.01 2d3iA1 GLU 66 H 0.26 0.17 -0.24 -0.55 8.60 8.24 2d3iA1 GLU 66 HA 0.06 0.07 0.37 -0.75 4.29 4.03 2d3iA1 GLU 66 HB2 0.23 0.05 0.18 -0.04 2.09 2.51 2d3iA1 GLU 66 HB3 0.21 0.00 0.07 -0.04 1.99 2.23 2d3iA1 GLU 66 HG2 0.19 0.02 -0.02 -0.04 2.34 2.49 2d3iA1 GLU 66 HG3 0.20 0.03 0.04 -0.04 2.34 2.57 2d3iA1 ALA 67 H 0.09 0.64 -0.16 -0.55 8.40 8.42 2d3iA1 ALA 67 HA 0.05 -0.00 0.33 -0.75 4.34 3.96 2d3iA1 ALA 67 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.37 2d3iA1 GLY 68 H -0.01 0.35 -0.49 -0.55 8.43 7.74 2d3iA1 GLY 68 HA2 0.00 0.23 0.53 -0.51 4.01 4.26 2d3iA1 GLY 68 HA3 -0.02 -0.10 0.32 -0.51 4.01 3.71 2d3iA1 LEU 69 H -0.06 0.38 -0.31 -0.55 8.37 7.84 2d3iA1 LEU 69 HA -0.10 0.01 0.55 -0.75 4.35 4.05 2d3iA1 LEU 69 HB2 -0.05 0.12 0.11 -0.04 1.64 1.78 2d3iA1 LEU 69 HB3 -0.11 0.02 0.12 -0.04 1.64 1.63 2d3iA1 LEU 69 HG -0.52 0.27 0.10 -0.04 1.64 1.45 2d3iA1 LEU 69 HD13 -0.11 -0.03 0.01 -0.04 0.93 0.75 2d3iA1 LEU 69 HD23 -0.35 -0.03 -0.01 -0.04 0.89 0.46 2d3iA1 ALA 70 H -0.09 0.09 0.18 -0.55 8.40 8.04 2d3iA1 ALA 70 HA -0.12 0.07 0.39 -0.75 4.34 3.93 2d3iA1 ALA 70 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 2d3iA1 PRO 71 HA -0.15 0.02 0.32 -0.51 4.44 4.12 2d3iA1 PRO 71 HB2 -0.13 0.06 0.09 -0.04 2.28 2.25 2d3iA1 PRO 71 HB3 -0.16 -0.01 0.08 -0.04 2.02 1.90 2d3iA1 PRO 71 HG2 -0.59 0.05 -0.08 -0.04 2.03 1.37 2d3iA1 PRO 71 HG3 -0.27 0.01 0.03 -0.04 2.03 1.76 2d3iA1 PRO 71 HD2 -0.95 0.10 0.32 -0.04 3.68 3.11 2d3iA1 PRO 71 HD3 -0.32 0.07 0.09 -0.04 3.65 3.44 2d3iA1 TYR 72 H -0.46 0.31 -0.06 -0.55 8.29 7.52 2d3iA1 TYR 72 HA -0.03 0.06 0.55 -0.75 4.56 4.38 2d3iA1 TYR 72 HB2 -0.04 0.27 0.14 -0.04 3.06 3.39 2d3iA1 TYR 72 HB3 -0.04 -0.08 0.04 -0.04 2.98 2.86 2d3iA1 TYR 72 HD2 -0.03 0.13 -0.09 -0.04 7.15 7.12 2d3iA1 TYR 72 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.69 2d3iA1 LYS 73 H 0.05 0.57 -0.21 -0.55 8.42 8.28 2d3iA1 LYS 73 HA 0.00 0.22 0.19 -0.75 4.32 3.98 2d3iA1 LYS 73 HB2 -0.00 0.16 -0.21 -0.04 1.87 1.78 2d3iA1 LYS 73 HB3 -0.01 -0.08 0.16 -0.04 1.79 1.82 2d3iA1 LYS 73 HG2 -0.04 -0.13 -0.40 -0.04 1.46 0.85 2d3iA1 LYS 73 HG3 -0.03 -0.03 -0.13 -0.04 1.46 1.23 2d3iA1 LYS 73 HD2 -0.03 0.02 0.02 -0.04 1.69 1.67 2d3iA1 LYS 73 HD3 -0.04 0.05 -0.15 -0.04 1.68 1.51 2d3iA1 LYS 73 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 2d3iA1 LYS 73 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 2d3iA1 LEU 74 H 0.05 0.49 -0.16 -0.55 8.37 8.20 2d3iA1 LEU 74 HA -0.01 0.09 0.49 -0.75 4.35 4.17 2d3iA1 LEU 74 HB2 -0.01 -0.10 -0.19 -0.04 1.64 1.30 2d3iA1 LEU 74 HB3 -0.04 -0.05 -0.13 -0.04 1.64 1.38 2d3iA1 LEU 74 HG 0.02 0.05 -0.10 -0.04 1.64 1.57 2d3iA1 LEU 74 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 2d3iA1 LEU 74 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.56 2d3iA1 LYS 75 H -0.03 0.62 0.29 -0.55 8.42 8.74 2d3iA1 LYS 75 HA -0.04 0.13 0.97 -0.75 4.32 4.62 2d3iA1 LYS 75 HB2 -0.05 0.14 0.06 -0.04 1.87 1.98 2d3iA1 LYS 75 HB3 -0.03 0.01 -0.08 -0.04 1.79 1.65 2d3iA1 LYS 75 HG2 -0.03 0.04 -0.06 -0.04 1.46 1.36 2d3iA1 LYS 75 HG3 -0.05 -0.02 -0.37 -0.04 1.46 0.98 2d3iA1 LYS 75 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 2d3iA1 LYS 75 HD3 -0.03 -0.09 -0.04 -0.04 1.68 1.48 2d3iA1 LYS 75 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.82 2d3iA1 LYS 75 HE3 -0.05 0.17 0.05 -0.04 2.99 3.13 2d3iA1 PRO 76 HA -0.14 0.13 0.44 -0.51 4.44 4.37 2d3iA1 PRO 76 HB2 -0.44 0.05 -0.08 -0.04 2.28 1.77 2d3iA1 PRO 76 HB3 -0.63 0.00 -0.09 -0.04 2.02 1.26 2d3iA1 PRO 76 HG2 -0.26 0.02 -0.20 -0.04 2.03 1.56 2d3iA1 PRO 76 HG3 -0.22 0.01 -0.10 -0.04 2.03 1.68 2d3iA1 PRO 76 HD2 -0.10 0.20 -0.10 -0.04 3.68 3.64 2d3iA1 PRO 76 HD3 -0.07 0.08 0.12 -0.04 3.65 3.75 2d3iA1 ILE 77 H -0.03 0.62 0.40 -0.55 8.25 8.70 2d3iA1 ILE 77 HA -0.10 0.30 1.00 -0.75 4.18 4.63 2d3iA1 ILE 77 HB 0.03 -0.06 0.05 -0.04 1.89 1.87 2d3iA1 ILE 77 HG12 0.05 0.16 -0.02 -0.04 1.49 1.64 2d3iA1 ILE 77 HG13 0.17 -0.05 -0.21 -0.04 1.21 1.09 2d3iA1 ILE 77 HG23 -0.02 0.04 -0.17 -0.04 0.93 0.75 2d3iA1 ILE 77 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 2d3iA1 ALA 78 H 0.07 0.27 0.24 -0.55 8.40 8.43 2d3iA1 ALA 78 HA 0.09 0.33 0.75 -0.75 4.34 4.76 2d3iA1 ALA 78 HB3 0.45 -0.02 -0.11 -0.04 1.41 1.69 2d3iA1 ALA 79 H 0.21 0.79 0.26 -0.55 8.40 9.11 2d3iA1 ALA 79 HA 0.27 0.15 1.10 -0.75 4.34 5.10 2d3iA1 ALA 79 HB3 0.48 0.03 -0.02 -0.04 1.41 1.86 2d3iA1 GLU 80 H 0.22 0.57 0.25 -0.55 8.60 9.09 2d3iA1 GLU 80 HA -0.09 0.14 0.59 -0.75 4.29 4.17 2d3iA1 GLU 80 HB2 -0.00 -0.10 0.13 -0.04 2.09 2.07 2d3iA1 GLU 80 HB3 -0.49 -0.03 0.05 -0.04 1.99 1.49 2d3iA1 GLU 80 HG2 0.14 0.06 -0.03 -0.04 2.34 2.47 2d3iA1 GLU 80 HG3 0.30 0.11 -0.05 -0.04 2.34 2.66 2d3iA1 VAL 81 H -0.42 0.35 0.38 -0.55 8.24 8.00 2d3iA1 VAL 81 HA -0.24 0.29 0.80 -0.75 4.13 4.22 2d3iA1 VAL 81 HB -0.16 -0.13 -0.01 -0.04 2.12 1.79 2d3iA1 VAL 81 HG13 -0.05 0.00 -0.33 -0.04 0.97 0.56 2d3iA1 VAL 81 HG23 -0.02 0.03 -0.36 -0.04 0.95 0.56 2d3iA1 TYR 82 H 0.01 0.74 0.33 -0.55 8.29 8.82 2d3iA1 TYR 82 HA -0.02 0.20 1.04 -0.75 4.56 5.03 2d3iA1 TYR 82 HB2 0.30 0.11 0.08 -0.04 3.06 3.51 2d3iA1 TYR 82 HB3 0.07 -0.02 0.10 -0.04 2.98 3.09 2d3iA1 TYR 82 HD2 0.02 0.27 -0.27 -0.04 7.15 7.13 2d3iA1 TYR 82 HE2 0.04 -0.08 -0.20 -0.04 6.85 6.57 2d3iA1 GLU 83 H 0.12 0.18 0.19 -0.55 8.60 8.54 2d3iA1 GLU 83 HA 0.12 0.04 0.51 -0.75 4.29 4.20 2d3iA1 GLU 83 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 2d3iA1 GLU 83 HB3 0.05 0.01 -0.02 -0.04 1.99 1.99 2d3iA1 GLU 83 HG2 0.04 0.03 0.04 -0.04 2.34 2.40 2d3iA1 GLU 83 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 2d3iA1 HIS 84 H 0.17 0.22 0.13 -0.55 8.41 8.38 2d3iA1 HIS 84 HA 0.12 0.10 0.66 -0.75 4.63 4.75 2d3iA1 HIS 84 HB2 0.05 0.22 -0.51 -0.04 3.26 2.98 2d3iA1 HIS 84 HB3 0.07 -0.11 -0.15 -0.04 3.20 2.96 2d3iA1 HIS 84 HD2 0.16 -0.05 -0.02 -0.04 6.97 7.01 2d3iA1 HIS 84 HE1 0.13 0.10 0.10 -0.04 7.75 8.03 2d3iA1 THR 85 H 0.11 0.17 0.09 -0.55 8.28 8.10 2d3iA1 THR 85 HA 0.06 0.09 0.36 -0.75 4.39 4.15 2d3iA1 THR 85 HB 0.03 0.07 0.00 -0.04 4.32 4.39 2d3iA1 THR 85 HG23 0.02 0.01 0.06 -0.04 1.22 1.27 2d3iA1 GLU 86 H 0.12 0.02 -0.16 -0.55 8.60 8.03 2d3iA1 GLU 86 HA 0.04 0.05 0.35 -0.75 4.29 3.98 2d3iA1 GLU 86 HB2 0.04 0.06 0.03 -0.04 2.09 2.17 2d3iA1 GLU 86 HB3 0.06 -0.06 0.06 -0.04 1.99 2.01 2d3iA1 GLU 86 HG2 0.18 -0.23 -0.07 -0.04 2.34 2.18 2d3iA1 GLU 86 HG3 0.05 0.28 -0.24 -0.04 2.34 2.39 2d3iA1 GLY 87 H 0.12 -0.02 -0.89 -0.55 8.43 7.10 2d3iA1 GLY 87 HA2 0.05 -0.03 0.34 -0.51 4.01 3.86 2d3iA1 GLY 87 HA3 0.03 0.18 0.70 -0.51 4.01 4.41 2d3iA1 SER 88 H 0.07 0.08 0.18 -0.55 8.46 8.25 2d3iA1 SER 88 HA 0.22 0.03 0.55 -0.75 4.49 4.54 2d3iA1 SER 88 HB2 0.07 0.08 -0.20 -0.04 3.95 3.86 2d3iA1 SER 88 HB3 0.07 -0.15 0.14 -0.04 3.93 3.95 2d3iA1 THR 89 H 0.01 0.19 0.33 -0.55 8.28 8.25 2d3iA1 THR 89 HA -0.10 0.28 0.90 -0.75 4.39 4.72 2d3iA1 THR 89 HB -0.18 0.20 -0.08 -0.04 4.32 4.22 2d3iA1 THR 89 HG23 -0.49 -0.06 -0.07 -0.04 1.22 0.56 2d3iA1 THR 90 H -0.18 0.26 0.11 -0.55 8.28 7.92 2d3iA1 THR 90 HA -0.00 0.27 0.96 -0.75 4.39 4.87 2d3iA1 THR 90 HB 0.13 -0.10 0.22 -0.04 4.32 4.53 2d3iA1 THR 90 HG23 -0.01 0.06 -0.12 -0.04 1.22 1.11 2d3iA1 SER 91 H 0.13 0.41 -0.25 -0.55 8.46 8.20 2d3iA1 SER 91 HA 0.11 0.11 0.63 -0.75 4.49 4.58 2d3iA1 SER 91 HB2 -0.18 0.03 -0.10 -0.04 3.95 3.66 2d3iA1 SER 91 HB3 -0.12 0.11 -0.26 -0.04 3.93 3.62 2d3iA1 TYR 92 H -0.27 0.55 0.27 -0.55 8.29 8.28 2d3iA1 TYR 92 HA -0.05 0.24 0.80 -0.75 4.56 4.80 2d3iA1 TYR 92 HB2 -0.10 -0.15 0.17 -0.04 3.06 2.94 2d3iA1 TYR 92 HB3 -0.56 0.09 -0.06 -0.04 2.98 2.40 2d3iA1 TYR 92 HD2 -0.03 0.03 -0.21 -0.04 7.15 6.90 2d3iA1 TYR 92 HE2 0.27 -0.05 -0.04 -0.04 6.85 7.00 2d3iA1 TYR 93 H 0.54 0.07 0.22 -0.55 8.29 8.56 2d3iA1 TYR 93 HA 0.03 0.39 1.23 -0.75 4.56 5.45 2d3iA1 TYR 93 HB2 0.08 -0.16 0.12 -0.04 3.06 3.06 2d3iA1 TYR 93 HB3 0.13 0.14 -0.05 -0.04 2.98 3.16 2d3iA1 TYR 93 HD2 -0.25 -0.02 -0.09 -0.04 7.15 6.76 2d3iA1 TYR 93 HE2 0.11 0.02 -0.06 -0.04 6.85 6.88 2d3iA1 ALA 94 H 0.15 0.68 0.37 -0.55 8.40 9.05 2d3iA1 ALA 94 HA 0.14 0.12 0.80 -0.75 4.34 4.65 2d3iA1 ALA 94 HB3 0.07 -0.00 0.09 -0.04 1.41 1.52 2d3iA1 VAL 95 H 0.03 0.66 0.37 -0.55 8.24 8.75 2d3iA1 VAL 95 HA 0.02 0.14 0.98 -0.75 4.13 4.51 2d3iA1 VAL 95 HB 0.04 0.07 -0.02 -0.04 2.12 2.17 2d3iA1 VAL 95 HG13 0.15 0.01 -0.20 -0.04 0.97 0.89 2d3iA1 VAL 95 HG23 -0.01 -0.05 -0.35 -0.04 0.95 0.50 2d3iA1 ALA 96 H -0.11 0.28 0.13 -0.55 8.40 8.15 2d3iA1 ALA 96 HA -0.39 0.23 0.96 -0.75 4.34 4.39 2d3iA1 ALA 96 HB3 -0.41 0.03 0.07 -0.04 1.41 1.05 2d3iA1 VAL 97 H -0.20 0.56 0.26 -0.55 8.24 8.31 2d3iA1 VAL 97 HA -0.02 0.29 1.22 -0.75 4.13 4.86 2d3iA1 VAL 97 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 2d3iA1 VAL 97 HG13 -0.07 -0.01 -0.03 -0.04 0.97 0.81 2d3iA1 VAL 97 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 2d3iA1 VAL 98 H 0.02 0.64 0.39 -0.55 8.24 8.74 2d3iA1 VAL 98 HA 0.02 0.25 0.85 -0.75 4.13 4.50 2d3iA1 VAL 98 HB -0.11 0.06 0.14 -0.04 2.12 2.16 2d3iA1 VAL 98 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.70 2d3iA1 VAL 98 HG23 -0.15 -0.00 -0.29 -0.04 0.95 0.47 2d3iA1 LYS 99 H 0.03 0.25 0.17 -0.55 8.42 8.32 2d3iA1 LYS 99 HA -0.11 0.17 0.88 -0.75 4.32 4.50 2d3iA1 LYS 99 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.93 2d3iA1 LYS 99 HB3 -0.12 0.11 0.06 -0.04 1.79 1.81 2d3iA1 LYS 99 HG2 -0.15 -0.00 -0.00 -0.04 1.46 1.26 2d3iA1 LYS 99 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 2d3iA1 LYS 99 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.66 2d3iA1 LYS 99 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.56 2d3iA1 LYS 99 HE2 -0.06 -0.08 0.03 -0.04 2.99 2.83 2d3iA1 LYS 99 HE3 -0.02 0.08 -0.10 -0.04 2.99 2.90 2d3iA1 LYS 100 H -0.17 0.71 0.13 -0.55 8.42 8.54 2d3iA1 LYS 100 HA -0.07 -0.07 0.27 -0.75 4.32 3.69 2d3iA1 LYS 100 HB2 -0.07 0.04 -0.31 -0.04 1.87 1.49 2d3iA1 LYS 100 HB3 -0.10 0.06 0.00 -0.04 1.79 1.70 2d3iA1 LYS 100 HG2 -0.05 0.00 -0.24 -0.04 1.46 1.13 2d3iA1 LYS 100 HG3 -0.04 -0.11 -0.03 -0.04 1.46 1.23 2d3iA1 LYS 100 HD2 -0.05 0.14 0.05 -0.04 1.69 1.79 2d3iA1 LYS 100 HD3 -0.03 -0.08 -0.02 -0.04 1.68 1.51 2d3iA1 LYS 100 HE2 -0.02 -0.11 -0.04 -0.04 2.99 2.78 2d3iA1 LYS 100 HE3 -0.02 0.10 -0.11 -0.04 2.99 2.91 2d3iA1 GLY 101 H -0.06 0.07 0.14 -0.55 8.43 8.03 2d3iA1 GLY 101 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.78 2d3iA1 GLY 101 HA3 -0.03 0.18 0.54 -0.51 4.01 4.18 2d3iA1 THR 102 H -0.08 0.28 -0.10 -0.55 8.28 7.84 2d3iA1 THR 102 HA 0.05 0.20 0.74 -0.75 4.39 4.63 2d3iA1 THR 102 HB 0.32 -0.04 0.18 -0.04 4.32 4.73 2d3iA1 THR 102 HG23 0.07 0.03 -0.05 -0.04 1.22 1.22 2d3iA1 GLU 103 H -0.06 -0.05 -0.29 -0.55 8.60 7.65 2d3iA1 GLU 103 HA -0.05 -0.04 0.29 -0.75 4.29 3.74 2d3iA1 GLU 103 HB2 0.06 0.16 -0.20 -0.04 2.09 2.06 2d3iA1 GLU 103 HB3 0.03 -0.04 -0.05 -0.04 1.99 1.89 2d3iA1 GLU 103 HG2 0.00 -0.05 -0.07 -0.04 2.34 2.18 2d3iA1 GLU 103 HG3 0.01 0.06 -0.39 -0.04 2.34 1.97 2d3iA1 PHE 104 H 0.20 0.67 0.07 -0.55 8.34 8.73 2d3iA1 PHE 104 HA 0.03 -0.02 0.42 -0.75 4.62 4.30 2d3iA1 PHE 104 HB2 0.05 0.01 0.04 -0.04 3.15 3.20 2d3iA1 PHE 104 HB3 0.03 0.06 0.13 -0.04 3.06 3.24 2d3iA1 PHE 104 HD2 0.06 0.15 -0.21 -0.04 7.28 7.23 2d3iA1 PHE 104 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.24 2d3iA1 PHE 104 HZ -0.01 0.25 -0.13 -0.04 7.32 7.39 2d3iA1 THR 105 H 0.21 0.05 0.14 -0.55 8.28 8.14 2d3iA1 THR 105 HA 0.03 0.29 0.83 -0.75 4.39 4.79 2d3iA1 THR 105 HB 0.07 0.05 0.23 -0.04 4.32 4.63 2d3iA1 THR 105 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 2d3iA1 VAL 106 H 0.14 0.26 0.10 -0.55 8.24 8.19 2d3iA1 VAL 106 HA 0.38 0.07 0.27 -0.75 4.13 4.10 2d3iA1 VAL 106 HB 0.17 0.09 -0.01 -0.04 2.12 2.33 2d3iA1 VAL 106 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 2d3iA1 VAL 106 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.81 2d3iA1 ASN 107 H 0.12 0.03 -0.41 -0.55 8.53 7.73 2d3iA1 ASN 107 HA 0.11 0.16 0.53 -0.75 4.76 4.80 2d3iA1 ASN 107 HB2 0.07 -0.02 -0.02 -0.04 2.88 2.87 2d3iA1 ASN 107 HB3 0.06 0.05 0.08 -0.04 2.79 2.94 2d3iA1 ASN 107 HD21 0.01 0.06 -0.07 -0.04 7.03 6.99 2d3iA1 ASN 107 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 2d3iA1 ASP 108 H 0.21 0.59 -0.34 -0.55 8.40 8.32 2d3iA1 ASP 108 HA 0.07 0.23 0.89 -0.75 4.63 5.06 2d3iA1 ASP 108 HB2 0.24 0.00 0.08 -0.04 2.71 3.00 2d3iA1 ASP 108 HB3 0.08 0.06 0.17 -0.04 2.70 2.97 2d3iA1 LEU 109 H 0.22 0.24 -0.33 -0.55 8.37 7.95 2d3iA1 LEU 109 HA 0.06 0.08 0.32 -0.75 4.35 4.05 2d3iA1 LEU 109 HB2 0.51 0.07 -0.01 -0.04 1.64 2.17 2d3iA1 LEU 109 HB3 0.61 -0.06 -0.07 -0.04 1.64 2.07 2d3iA1 LEU 109 HG 0.44 0.06 -0.06 -0.04 1.64 2.04 2d3iA1 LEU 109 HD13 0.74 -0.01 -0.06 -0.04 0.93 1.56 2d3iA1 LEU 109 HD23 0.44 -0.01 -0.18 -0.04 0.89 1.10 2d3iA1 GLN 110 H -0.18 0.06 -0.36 -0.55 8.47 7.45 2d3iA1 GLN 110 HA -1.61 0.07 0.38 -0.75 4.36 2.44 2d3iA1 GLN 110 HB2 -0.34 -0.01 0.06 -0.04 2.15 1.82 2d3iA1 GLN 110 HB3 -0.19 -0.03 0.06 -0.04 2.02 1.82 2d3iA1 GLN 110 HG2 -0.18 -0.05 -0.14 -0.04 2.40 1.98 2d3iA1 GLN 110 HG3 -0.43 0.19 0.09 -0.04 2.39 2.20 2d3iA1 GLN 110 HE21 0.10 -0.04 0.03 -0.04 6.97 7.02 2d3iA1 GLN 110 HE22 -0.04 0.10 0.07 -0.04 7.69 7.78 2d3iA1 GLY 111 H -0.44 0.59 0.37 -0.55 8.43 8.41 2d3iA1 GLY 111 HA2 -0.11 0.02 0.39 -0.51 4.01 3.80 2d3iA1 GLY 111 HA3 -0.13 0.09 0.64 -0.51 4.01 4.10 2d3iA1 LYS 112 H -0.09 0.48 -0.13 -0.55 8.42 8.12 2d3iA1 LYS 112 HA -0.10 0.13 0.74 -0.75 4.32 4.34 2d3iA1 LYS 112 HB2 0.05 0.05 0.03 -0.04 1.87 1.96 2d3iA1 LYS 112 HB3 -0.22 -0.09 0.12 -0.04 1.79 1.56 2d3iA1 LYS 112 HG2 -0.23 0.18 -0.21 -0.04 1.46 1.15 2d3iA1 LYS 112 HG3 -0.62 -0.08 -0.08 -0.04 1.46 0.64 2d3iA1 LYS 112 HD2 -0.59 -0.08 0.02 -0.04 1.69 1.00 2d3iA1 LYS 112 HD3 -0.24 0.03 -0.12 -0.04 1.68 1.30 2d3iA1 LYS 112 HE2 -0.78 -0.08 -0.03 -0.04 2.99 2.06 2d3iA1 LYS 112 HE3 -0.25 -0.06 -0.00 -0.04 2.99 2.63 2d3iA1 THR 113 H -0.05 0.11 0.22 -0.55 8.28 8.01 2d3iA1 THR 113 HA 0.05 0.23 0.93 -0.75 4.39 4.85 2d3iA1 THR 113 HB -0.00 0.20 0.09 -0.04 4.32 4.57 2d3iA1 THR 113 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 2d3iA1 SER 114 H -0.07 0.50 0.46 -0.55 8.46 8.80 2d3iA1 SER 114 HA -0.25 0.17 1.14 -0.75 4.49 4.80 2d3iA1 SER 114 HB2 -0.39 -0.01 -0.04 -0.04 3.95 3.47 2d3iA1 SER 114 HB3 -1.02 0.05 -0.21 -0.04 3.93 2.71 2d3iA1 CYS 115 H -0.30 0.65 0.41 -0.55 8.50 8.72 2d3iA1 CYS 115 HA 0.06 0.13 1.05 -0.75 4.58 5.06 2d3iA1 CYS 115 HB2 -0.20 -0.07 0.18 -0.04 2.97 2.84 2d3iA1 CYS 115 HB3 -0.13 0.03 0.08 -0.04 2.97 2.91 2d3iA1 HIS 116 H 0.24 0.72 0.40 -0.55 8.41 9.22 2d3iA1 HIS 116 HA 0.14 0.15 1.13 -0.75 4.63 5.29 2d3iA1 HIS 116 HB2 0.15 -0.02 0.13 -0.04 3.26 3.49 2d3iA1 HIS 116 HB3 0.22 -0.00 0.15 -0.04 3.20 3.53 2d3iA1 HIS 116 HD2 0.07 0.06 -0.40 -0.04 6.97 6.66 2d3iA1 HIS 116 HE1 -0.07 -0.03 -0.08 -0.04 7.75 7.52 2d3iA1 THR 117 H 0.13 0.13 0.28 -0.55 8.28 8.27 2d3iA1 THR 117 HA 0.01 0.29 0.44 -0.75 4.39 4.37 2d3iA1 THR 117 HB -0.24 -0.17 -0.02 -0.04 4.32 3.85 2d3iA1 THR 117 HG23 -0.11 0.09 -0.04 -0.04 1.22 1.12 2d3iA1 GLY 118 H 0.11 0.10 -0.09 -0.55 8.43 8.01 2d3iA1 GLY 118 HA2 -0.03 0.25 0.33 -0.51 4.01 4.05 2d3iA1 GLY 118 HA3 -0.05 0.06 0.48 -0.51 4.01 3.99 2d3iA1 LEU 119 H -0.20 0.72 0.11 -0.55 8.37 8.45 2d3iA1 LEU 119 HA -0.87 0.01 0.37 -0.75 4.35 3.10 2d3iA1 LEU 119 HB2 -0.50 0.05 -0.16 -0.04 1.64 0.99 2d3iA1 LEU 119 HB3 -0.31 0.03 -0.00 -0.04 1.64 1.32 2d3iA1 LEU 119 HG -0.67 0.02 -0.21 -0.04 1.64 0.74 2d3iA1 LEU 119 HD13 -1.66 -0.02 -0.02 -0.04 0.93 -0.81 2d3iA1 LEU 119 HD23 -0.28 -0.00 -0.08 -0.04 0.89 0.49 2d3iA1 GLY 120 H -0.95 0.15 0.12 -0.55 8.43 7.21 2d3iA1 GLY 120 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 2d3iA1 GLY 120 HA3 -0.12 0.15 0.41 -0.51 4.01 3.93 2d3iA1 ARG 121 H 0.05 0.39 -0.44 -0.55 8.46 7.91 2d3iA1 ARG 121 HA 0.04 0.01 0.63 -0.75 4.34 4.28 2d3iA1 ARG 121 HB2 0.05 0.15 -0.01 -0.04 1.90 2.05 2d3iA1 ARG 121 HB3 0.04 -0.16 0.00 -0.04 1.80 1.65 2d3iA1 ARG 121 HG2 -0.10 -0.10 -0.06 -0.04 1.67 1.37 2d3iA1 ARG 121 HG3 -0.10 0.20 -0.30 -0.04 1.67 1.44 2d3iA1 ARG 121 HD2 -0.10 0.09 -0.06 -0.04 3.22 3.11 2d3iA1 ARG 121 HD3 -0.07 0.06 -0.31 -0.04 3.22 2.86 2d3iA1 SER 122 H 0.18 0.02 0.15 -0.55 8.46 8.26 2d3iA1 SER 122 HA 0.23 0.14 0.35 -0.75 4.49 4.46 2d3iA1 SER 122 HB2 0.22 -0.12 0.20 -0.04 3.95 4.21 2d3iA1 SER 122 HB3 -0.09 0.16 0.00 -0.04 3.93 3.96 2d3iA1 ALA 123 H 0.28 0.06 0.02 -0.55 8.40 8.21 2d3iA1 ALA 123 HA 0.10 0.14 0.43 -0.75 4.34 4.26 2d3iA1 ALA 123 HB3 0.35 0.06 -0.06 -0.04 1.41 1.72 2d3iA1 GLY 124 H 0.14 -0.11 -0.26 -0.55 8.43 7.66 2d3iA1 GLY 124 HA2 0.17 0.44 0.65 -0.51 4.01 4.76 2d3iA1 GLY 124 HA3 0.16 -0.27 0.43 -0.51 4.01 3.82 2d3iA1 TRP 125 H 0.23 0.24 -0.36 -0.55 7.97 7.52 2d3iA1 TRP 125 HA 0.05 0.19 0.84 -0.75 4.62 4.94 2d3iA1 TRP 125 HB2 0.01 0.14 -0.23 -0.04 3.23 3.11 2d3iA1 TRP 125 HB3 -0.01 -0.09 0.13 -0.04 3.23 3.22 2d3iA1 TRP 125 HD1 -0.08 0.05 -0.13 -0.04 7.22 7.02 2d3iA1 TRP 125 HE1 -0.15 0.09 -0.07 -0.04 10.20 10.04 2d3iA1 TRP 125 HE3 -0.23 0.12 -0.03 -0.04 7.59 7.41 2d3iA1 TRP 125 HZ2 -0.14 -0.05 -0.16 -0.04 7.44 7.05 2d3iA1 TRP 125 HZ3 -0.30 0.07 -0.07 -0.04 7.13 6.78 2d3iA1 TRP 125 HH2 -0.09 -0.00 -0.08 -0.04 7.19 6.97 2d3iA1 ASN 126 H 0.29 0.48 0.08 -0.55 8.53 8.83 2d3iA1 ASN 126 HA -0.04 0.06 0.33 -0.75 4.76 4.35 2d3iA1 ASN 126 HB2 0.29 -0.10 0.02 -0.04 2.88 3.05 2d3iA1 ASN 126 HB3 0.20 0.07 -0.07 -0.04 2.79 2.95 2d3iA1 ASN 126 HD21 -0.02 0.16 -0.01 -0.04 7.03 7.12 2d3iA1 ASN 126 HD22 0.17 -0.10 -0.12 -0.04 7.74 7.66 2d3iA1 ILE 127 H 0.07 0.54 -0.03 -0.55 8.25 8.28 2d3iA1 ILE 127 HA 0.06 0.08 0.40 -0.75 4.18 3.97 2d3iA1 ILE 127 HB 0.03 0.10 0.08 -0.04 1.89 2.05 2d3iA1 ILE 127 HG12 -0.01 -0.04 -0.12 -0.04 1.49 1.28 2d3iA1 ILE 127 HG13 -0.06 -0.09 -0.19 -0.04 1.21 0.83 2d3iA1 ILE 127 HG23 0.18 -0.00 -0.26 -0.04 0.93 0.81 2d3iA1 ILE 127 HD13 -0.07 0.02 -0.13 -0.04 0.88 0.66 2d3iA1 PRO 128 HA 0.17 0.07 0.36 -0.51 4.44 4.53 2d3iA1 PRO 128 HB2 -1.34 0.05 -0.09 -0.04 2.28 0.86 2d3iA1 PRO 128 HB3 -1.25 0.02 0.01 -0.04 2.02 0.76 2d3iA1 PRO 128 HG2 -0.36 0.02 -0.11 -0.04 2.03 1.54 2d3iA1 PRO 128 HG3 -0.38 0.15 -0.24 -0.04 2.03 1.52 2d3iA1 PRO 128 HD2 -0.06 -0.14 -0.33 -0.04 3.68 3.11 2d3iA1 PRO 128 HD3 -0.12 0.21 0.03 -0.04 3.65 3.73 2d3iA1 ILE 129 H -0.46 0.55 -0.13 -0.55 8.25 7.66 2d3iA1 ILE 129 HA -0.38 0.04 0.40 -0.75 4.18 3.48 2d3iA1 ILE 129 HB -1.03 0.07 0.01 -0.04 1.89 0.90 2d3iA1 ILE 129 HG12 -1.05 0.09 0.09 -0.04 1.49 0.58 2d3iA1 ILE 129 HG13 -2.68 -0.09 -0.03 -0.04 1.21 -1.64 2d3iA1 ILE 129 HG23 -0.70 -0.01 -0.13 -0.04 0.93 0.05 2d3iA1 ILE 129 HD13 -0.29 -0.00 -0.12 -0.04 0.88 0.43 2d3iA1 GLY 130 H -0.25 0.44 -0.20 -0.55 8.43 7.88 2d3iA1 GLY 130 HA2 -0.18 0.01 0.39 -0.51 4.01 3.73 2d3iA1 GLY 130 HA3 -0.10 0.13 0.34 -0.51 4.01 3.87 2d3iA1 THR 131 H -0.01 0.53 -0.31 -0.55 8.28 7.94 2d3iA1 THR 131 HA -0.01 0.03 0.44 -0.75 4.39 4.10 2d3iA1 THR 131 HB 0.26 0.08 0.14 -0.04 4.32 4.75 2d3iA1 THR 131 HG23 -0.29 -0.03 -0.08 -0.04 1.22 0.78 2d3iA1 LEU 132 H -0.04 0.57 -0.03 -0.55 8.37 8.32 2d3iA1 LEU 132 HA -0.10 0.03 0.44 -0.75 4.35 3.96 2d3iA1 LEU 132 HB2 -0.29 0.07 0.10 -0.04 1.64 1.49 2d3iA1 LEU 132 HB3 -0.51 -0.09 -0.01 -0.04 1.64 0.99 2d3iA1 LEU 132 HG 0.24 0.09 0.05 -0.04 1.64 1.98 2d3iA1 LEU 132 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 2d3iA1 LEU 132 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.94 2d3iA1 ILE 133 H -0.14 0.49 -0.31 -0.55 8.25 7.74 2d3iA1 ILE 133 HA -0.08 0.21 0.54 -0.75 4.18 4.09 2d3iA1 ILE 133 HB -0.08 0.09 0.15 -0.04 1.89 2.01 2d3iA1 ILE 133 HG12 -0.09 0.03 -0.09 -0.04 1.49 1.29 2d3iA1 ILE 133 HG13 -0.26 0.03 -0.01 -0.04 1.21 0.92 2d3iA1 ILE 133 HG23 0.16 0.01 -0.14 -0.04 0.93 0.91 2d3iA1 ILE 133 HD13 -0.47 -0.04 -0.13 -0.04 0.88 0.20 2d3iA1 HIS 134 H 0.06 0.48 -0.08 -0.55 8.41 8.33 2d3iA1 HIS 134 HA -0.01 0.05 0.44 -0.75 4.63 4.35 2d3iA1 HIS 134 HB2 -0.03 0.05 0.17 -0.04 3.26 3.42 2d3iA1 HIS 134 HB3 -0.05 0.07 0.20 -0.04 3.20 3.37 2d3iA1 HIS 134 HD2 0.00 -0.00 0.03 -0.04 6.97 6.96 2d3iA1 HIS 134 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2d3iA1 ARG 135 H 0.01 0.48 -0.16 -0.55 8.46 8.23 2d3iA1 ARG 135 HA -0.05 0.05 0.46 -0.75 4.34 4.04 2d3iA1 ARG 135 HB2 -0.06 -0.03 0.07 -0.04 1.90 1.84 2d3iA1 ARG 135 HB3 -0.04 -0.04 0.09 -0.04 1.80 1.77 2d3iA1 ARG 135 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 2d3iA1 ARG 135 HG3 -0.00 0.13 0.08 -0.04 1.67 1.84 2d3iA1 ARG 135 HD2 -0.26 -0.07 -0.04 -0.04 3.22 2.81 2d3iA1 ARG 135 HD3 -0.16 -0.02 -0.14 -0.04 3.22 2.86 2d3iA1 GLY 136 H -0.06 0.30 -0.72 -0.55 8.43 7.40 2d3iA1 GLY 136 HA2 -0.04 0.10 0.22 -0.51 4.01 3.78 2d3iA1 GLY 136 HA3 -0.04 0.05 0.47 -0.51 4.01 3.98 2d3iA1 ALA 137 H -0.09 0.23 -0.15 -0.55 8.40 7.84 2d3iA1 ALA 137 HA 0.05 0.07 0.44 -0.75 4.34 4.14 2d3iA1 ALA 137 HB3 -0.03 -0.03 0.04 -0.04 1.41 1.34 2d3iA1 ILE 138 H -0.28 0.40 -0.21 -0.55 8.25 7.62 2d3iA1 ILE 138 HA -0.22 0.13 0.62 -0.75 4.18 3.96 2d3iA1 ILE 138 HB -0.31 -0.04 -0.22 -0.04 1.89 1.28 2d3iA1 ILE 138 HG12 -1.15 0.08 -0.14 -0.04 1.49 0.24 2d3iA1 ILE 138 HG13 -1.24 -0.06 -0.21 -0.04 1.21 -0.34 2d3iA1 ILE 138 HG23 -0.14 0.01 -0.37 -0.04 0.93 0.39 2d3iA1 ILE 138 HD13 -0.48 -0.01 -0.11 -0.04 0.88 0.24 2d3iA1 GLU 139 H 0.04 0.18 0.02 -0.55 8.60 8.29 2d3iA1 GLU 139 HA 0.05 0.12 0.49 -0.75 4.29 4.19 2d3iA1 GLU 139 HB2 0.06 -0.04 0.15 -0.04 2.09 2.23 2d3iA1 GLU 139 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.95 2d3iA1 GLU 139 HG2 0.03 0.14 -0.11 -0.04 2.34 2.36 2d3iA1 GLU 139 HG3 0.06 0.06 0.03 -0.04 2.34 2.44 2d3iA1 TRP 140 H 0.15 0.37 0.09 -0.55 7.97 8.03 2d3iA1 TRP 140 HA -0.02 0.04 0.58 -0.75 4.62 4.47 2d3iA1 TRP 140 HB2 -0.05 0.03 -0.45 -0.04 3.23 2.72 2d3iA1 TRP 140 HB3 -0.06 0.04 -0.04 -0.04 3.23 3.14 2d3iA1 TRP 140 HD1 0.00 0.05 -0.18 -0.04 7.22 7.06 2d3iA1 TRP 140 HE1 0.02 0.33 -0.33 -0.04 10.20 10.18 2d3iA1 TRP 140 HE3 -0.04 0.06 -0.27 -0.04 7.59 7.30 2d3iA1 TRP 140 HZ2 0.01 -0.01 -0.25 -0.04 7.44 7.15 2d3iA1 TRP 140 HZ3 -0.03 0.11 -0.21 -0.04 7.13 6.96 2d3iA1 TRP 140 HH2 -0.01 0.10 -0.04 -0.04 7.19 7.20 2d3iA1 GLU 141 H -0.38 0.11 0.10 -0.55 8.60 7.89 2d3iA1 GLU 141 HA -0.12 0.25 0.76 -0.75 4.29 4.42 2d3iA1 GLU 141 HB2 -0.25 -0.08 0.01 -0.04 2.09 1.74 2d3iA1 GLU 141 HB3 -0.16 0.08 0.08 -0.04 1.99 1.95 2d3iA1 GLU 141 HG2 -0.10 -0.05 -0.06 -0.04 2.34 2.09 2d3iA1 GLU 141 HG3 -0.09 -0.01 -0.02 -0.04 2.34 2.18 2d3iA1 GLY 142 H -1.60 0.13 0.00 -0.55 8.43 6.41 2d3iA1 GLY 142 HA2 -1.54 0.24 0.24 -0.51 4.01 2.44 2d3iA1 GLY 142 HA3 -0.59 0.01 0.59 -0.51 4.01 3.51 2d3iA1 ILE 143 H -0.25 0.65 0.26 -0.55 8.25 8.37 2d3iA1 ILE 143 HA 0.12 0.13 0.30 -0.75 4.18 3.97 2d3iA1 ILE 143 HB -0.02 -0.10 -0.18 -0.04 1.89 1.54 2d3iA1 ILE 143 HG12 0.18 0.32 -0.30 -0.04 1.49 1.65 2d3iA1 ILE 143 HG13 0.10 0.11 -0.30 -0.04 1.21 1.08 2d3iA1 ILE 143 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 2d3iA1 ILE 143 HD13 0.28 -0.01 -0.05 -0.04 0.88 1.05 2d3iA1 GLU 144 H -0.21 0.02 -0.31 -0.55 8.60 7.55 2d3iA1 GLU 144 HA -0.07 0.14 0.53 -0.75 4.29 4.14 2d3iA1 GLU 144 HB2 -0.13 -0.06 0.02 -0.04 2.09 1.88 2d3iA1 GLU 144 HB3 -0.09 0.05 0.08 -0.04 1.99 1.99 2d3iA1 GLU 144 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 2d3iA1 GLU 144 HG3 -0.06 -0.06 -0.04 -0.04 2.34 2.14 2d3iA1 SER 145 H -0.39 0.58 -0.36 -0.55 8.46 7.75 2d3iA1 SER 145 HA -0.11 0.17 0.83 -0.75 4.49 4.63 2d3iA1 SER 145 HB2 -0.14 0.06 0.17 -0.04 3.95 3.99 2d3iA1 SER 145 HB3 -0.25 -0.06 0.03 -0.04 3.93 3.62 2d3iA1 GLY 146 H -0.03 0.27 -0.31 -0.55 8.43 7.81 2d3iA1 GLY 146 HA2 0.08 -0.03 0.29 -0.51 4.01 3.84 2d3iA1 GLY 146 HA3 0.12 0.18 0.82 -0.51 4.01 4.62 2d3iA1 SER 147 H 0.16 0.06 0.14 -0.55 8.46 8.26 2d3iA1 SER 147 HA 0.28 0.21 0.48 -0.75 4.49 4.71 2d3iA1 SER 147 HB2 0.11 -0.05 0.16 -0.04 3.95 4.13 2d3iA1 SER 147 HB3 0.11 0.12 0.14 -0.04 3.93 4.26 2d3iA1 VAL 148 H 0.08 0.21 0.18 -0.55 8.24 8.16 2d3iA1 VAL 148 HA -0.51 0.22 0.41 -0.75 4.13 3.50 2d3iA1 VAL 148 HB 0.02 -0.08 0.11 -0.04 2.12 2.12 2d3iA1 VAL 148 HG13 -0.30 0.01 -0.12 -0.04 0.97 0.51 2d3iA1 VAL 148 HG23 -0.91 0.05 0.06 -0.04 0.95 0.11 2d3iA1 GLU 149 H 0.11 0.08 -0.08 -0.55 8.60 8.17 2d3iA1 GLU 149 HA 0.32 0.11 0.35 -0.75 4.29 4.32 2d3iA1 GLU 149 HB2 0.07 0.00 0.08 -0.04 2.09 2.20 2d3iA1 GLU 149 HB3 0.07 -0.03 0.01 -0.04 1.99 1.99 2d3iA1 GLU 149 HG2 -0.07 0.08 0.05 -0.04 2.34 2.36 2d3iA1 GLU 149 HG3 -0.02 0.05 0.07 -0.04 2.34 2.39 2d3iA1 GLN 150 H 0.12 0.08 -0.45 -0.55 8.47 7.67 2d3iA1 GLN 150 HA 0.10 0.03 0.36 -0.75 4.36 4.09 2d3iA1 GLN 150 HB2 0.10 -0.10 0.05 -0.04 2.15 2.15 2d3iA1 GLN 150 HB3 0.14 0.19 0.05 -0.04 2.02 2.36 2d3iA1 GLN 150 HG2 0.10 0.09 -0.23 -0.04 2.40 2.31 2d3iA1 GLN 150 HG3 0.08 -0.03 0.01 -0.04 2.39 2.40 2d3iA1 GLN 150 HE21 0.06 0.02 0.00 -0.04 6.97 7.02 2d3iA1 GLN 150 HE22 0.09 0.06 -0.06 -0.04 7.69 7.73 2d3iA1 ALA 151 H 0.13 0.34 -0.23 -0.55 8.40 8.09 2d3iA1 ALA 151 HA 0.12 0.11 0.42 -0.75 4.34 4.24 2d3iA1 ALA 151 HB3 0.14 0.04 -0.02 -0.04 1.41 1.52 2d3iA1 VAL 152 H 0.07 0.43 -0.26 -0.55 8.24 7.93 2d3iA1 VAL 152 HA 0.03 0.07 0.42 -0.75 4.13 3.90 2d3iA1 VAL 152 HB 0.25 0.00 0.09 -0.04 2.12 2.43 2d3iA1 VAL 152 HG13 0.34 -0.01 -0.16 -0.04 0.97 1.10 2d3iA1 VAL 152 HG23 -0.30 0.04 -0.05 -0.04 0.95 0.60 2d3iA1 ALA 153 H 0.15 0.52 -0.11 -0.55 8.40 8.40 2d3iA1 ALA 153 HA 0.18 0.03 0.30 -0.75 4.34 4.10 2d3iA1 ALA 153 HB3 0.10 -0.04 0.05 -0.04 1.41 1.49 2d3iA1 LYS 154 H 0.11 0.23 -0.55 -0.55 8.42 7.65 2d3iA1 LYS 154 HA 0.07 0.07 0.53 -0.75 4.32 4.23 2d3iA1 LYS 154 HB2 0.08 -0.05 0.08 -0.04 1.87 1.94 2d3iA1 LYS 154 HB3 0.10 0.10 0.11 -0.04 1.79 2.06 2d3iA1 LYS 154 HG2 0.07 0.03 -0.10 -0.04 1.46 1.42 2d3iA1 LYS 154 HG3 0.05 -0.04 0.07 -0.04 1.46 1.50 2d3iA1 LYS 154 HD2 0.06 -0.05 0.01 -0.04 1.69 1.66 2d3iA1 LYS 154 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 2d3iA1 LYS 154 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 2d3iA1 LYS 154 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 2d3iA1 PHE 155 H 0.17 0.16 -0.31 -0.55 8.34 7.80 2d3iA1 PHE 155 HA -0.11 0.04 0.46 -0.75 4.62 4.26 2d3iA1 PHE 155 HB2 -0.17 0.04 0.09 -0.04 3.15 3.07 2d3iA1 PHE 155 HB3 -0.39 -0.03 0.18 -0.04 3.06 2.77 2d3iA1 PHE 155 HD2 -1.11 0.04 -0.11 -0.04 7.28 6.06 2d3iA1 PHE 155 HE2 -0.22 0.04 -0.18 -0.04 7.38 6.98 2d3iA1 PHE 155 HZ -0.04 -0.03 -0.17 -0.04 7.32 7.03 2d3iA1 PHE 156 H 0.15 0.39 0.06 -0.55 8.34 8.38 2d3iA1 PHE 156 HA -0.09 0.06 0.67 -0.75 4.62 4.51 2d3iA1 PHE 156 HB2 0.16 -0.06 -0.06 -0.04 3.15 3.15 2d3iA1 PHE 156 HB3 0.11 0.07 0.04 -0.04 3.06 3.24 2d3iA1 PHE 156 HD2 0.16 0.11 -0.09 -0.04 7.28 7.42 2d3iA1 PHE 156 HE2 0.28 -0.04 -0.13 -0.04 7.38 7.46 2d3iA1 PHE 156 HZ 0.46 -0.04 -0.14 -0.04 7.32 7.55 2d3iA1 SER 157 H 0.11 0.37 -0.04 -0.55 8.46 8.35 2d3iA1 SER 157 HA 0.04 0.09 0.36 -0.75 4.49 4.22 2d3iA1 SER 157 HB2 0.02 -0.07 0.01 -0.04 3.95 3.87 2d3iA1 SER 157 HB3 0.00 0.11 0.02 -0.04 3.93 4.02 2d3iA1 ALA 158 H 0.13 0.25 -0.05 -0.55 8.40 8.18 2d3iA1 ALA 158 HA 0.10 0.10 0.45 -0.75 4.34 4.24 2d3iA1 ALA 158 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 2d3iA1 SER 159 H 0.09 0.56 0.30 -0.55 8.46 8.86 2d3iA1 SER 159 HA 0.06 0.25 0.91 -0.75 4.49 4.96 2d3iA1 SER 159 HB2 0.11 -0.11 -0.11 -0.04 3.95 3.80 2d3iA1 SER 159 HB3 0.15 0.05 0.03 -0.04 3.93 4.12 2d3iA1 CYS 160 H 0.15 0.53 0.27 -0.55 8.50 8.90 2d3iA1 CYS 160 HA 0.09 0.13 0.74 -0.75 4.58 4.78 2d3iA1 CYS 160 HB2 0.16 0.04 -0.40 -0.04 2.97 2.73 2d3iA1 CYS 160 HB3 0.12 -0.04 0.15 -0.04 2.97 3.16 2d3iA1 VAL 161 H 0.03 0.72 0.14 -0.55 8.24 8.58 2d3iA1 VAL 161 HA 0.06 0.16 0.84 -0.75 4.13 4.43 2d3iA1 VAL 161 HB -0.11 -0.03 0.14 -0.04 2.12 2.09 2d3iA1 VAL 161 HG13 -0.37 -0.04 -0.18 -0.04 0.97 0.34 2d3iA1 VAL 161 HG23 -0.14 0.01 -0.22 -0.04 0.95 0.56 2d3iA1 PRO 162 HA -0.01 0.24 0.29 -0.51 4.44 4.45 2d3iA1 PRO 162 HB2 -0.00 -0.08 0.15 -0.04 2.28 2.30 2d3iA1 PRO 162 HB3 0.01 0.24 -0.07 -0.04 2.02 2.16 2d3iA1 PRO 162 HG2 0.06 0.09 -0.06 -0.04 2.03 2.08 2d3iA1 PRO 162 HG3 0.06 0.04 -0.16 -0.04 2.03 1.94 2d3iA1 PRO 162 HD2 0.06 -0.03 -0.25 -0.04 3.68 3.42 2d3iA1 PRO 162 HD3 0.09 0.26 -0.35 -0.04 3.65 3.60 2d3iA1 GLY 163 H -0.04 0.72 0.31 -0.55 8.43 8.87 2d3iA1 GLY 163 HA2 -0.04 -0.05 0.38 -0.51 4.01 3.79 2d3iA1 GLY 163 HA3 -0.08 0.05 0.82 -0.51 4.01 4.29 2d3iA1 ALA 164 H -0.12 0.61 0.02 -0.55 8.40 8.36 2d3iA1 ALA 164 HA -0.21 -0.07 0.47 -0.75 4.34 3.76 2d3iA1 ALA 164 HB3 -0.13 -0.01 0.06 -0.04 1.41 1.28 2d3iA1 THR 165 H -0.09 0.01 0.21 -0.55 8.28 7.86 2d3iA1 THR 165 HA -0.03 0.31 0.97 -0.75 4.39 4.88 2d3iA1 THR 165 HB -0.02 0.02 0.13 -0.04 4.32 4.40 2d3iA1 THR 165 HG23 -0.04 0.08 -0.16 -0.04 1.22 1.06 2d3iA1 ILE 166 H -0.03 -0.10 0.06 -0.55 8.25 7.63 2d3iA1 ILE 166 HA 0.00 0.34 1.05 -0.75 4.18 4.82 2d3iA1 ILE 166 HB 0.02 -0.12 0.07 -0.04 1.89 1.82 2d3iA1 ILE 166 HG12 0.01 0.15 -0.12 -0.04 1.49 1.49 2d3iA1 ILE 166 HG13 -0.01 -0.14 -0.07 -0.04 1.21 0.95 2d3iA1 ILE 166 HG23 0.04 0.02 -0.05 -0.04 0.93 0.89 2d3iA1 ILE 166 HD13 0.03 -0.01 0.02 -0.04 0.88 0.89 2d3iA1 GLU 167 H 0.01 -0.01 0.02 -0.55 8.60 8.07 2d3iA1 GLU 167 HA 0.03 0.26 0.95 -0.75 4.29 4.78 2d3iA1 GLU 167 HB2 0.06 -0.04 0.09 -0.04 2.09 2.16 2d3iA1 GLU 167 HB3 0.06 0.02 -0.01 -0.04 1.99 2.01 2d3iA1 GLU 167 HG2 0.06 -0.19 -0.33 -0.04 2.34 1.84 2d3iA1 GLU 167 HG3 0.09 0.23 -0.37 -0.04 2.34 2.25 2d3iA1 GLN 168 H 0.03 0.28 0.12 -0.55 8.47 8.34 2d3iA1 GLN 168 HA 0.01 0.10 0.29 -0.75 4.36 4.02 2d3iA1 GLN 168 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 2d3iA1 GLN 168 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 2d3iA1 GLN 168 HG2 0.01 0.04 -0.00 -0.04 2.40 2.40 2d3iA1 GLN 168 HG3 0.01 -0.01 0.02 -0.04 2.39 2.38 2d3iA1 GLN 168 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2d3iA1 GLN 168 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2d3iA1 LYS 169 H 0.04 0.08 -0.23 -0.55 8.42 7.76 2d3iA1 LYS 169 HA 0.05 0.12 0.43 -0.75 4.32 4.17 2d3iA1 LYS 169 HB2 0.07 -0.12 0.05 -0.04 1.87 1.83 2d3iA1 LYS 169 HB3 0.09 0.10 -0.09 -0.04 1.79 1.85 2d3iA1 LYS 169 HG2 0.05 0.03 0.13 -0.04 1.46 1.64 2d3iA1 LYS 169 HG3 0.05 -0.10 0.06 -0.04 1.46 1.43 2d3iA1 LYS 169 HD2 0.08 -0.03 0.02 -0.04 1.69 1.72 2d3iA1 LYS 169 HD3 0.08 0.27 0.01 -0.04 1.68 2.00 2d3iA1 LYS 169 HE2 0.04 -0.00 0.08 -0.04 2.99 3.07 2d3iA1 LYS 169 HE3 0.05 -0.16 0.02 -0.04 2.99 2.85 2d3iA1 LEU 170 H 0.05 0.30 -0.41 -0.55 8.37 7.77 2d3iA1 LEU 170 HA 0.08 0.07 0.40 -0.75 4.35 4.15 2d3iA1 LEU 170 HB2 0.01 0.09 0.02 -0.04 1.64 1.72 2d3iA1 LEU 170 HB3 0.02 -0.06 0.07 -0.04 1.64 1.62 2d3iA1 LEU 170 HG 0.09 -0.05 -0.01 -0.04 1.64 1.63 2d3iA1 LEU 170 HD13 0.10 -0.03 0.04 -0.04 0.93 1.00 2d3iA1 LEU 170 HD23 0.19 0.02 -0.23 -0.04 0.89 0.84 2d3iA1 CYS 171 H 0.03 0.41 -0.43 -0.55 8.50 7.97 2d3iA1 CYS 171 HA 0.03 0.02 0.90 -0.75 4.58 4.78 2d3iA1 CYS 171 HB2 0.01 0.15 0.05 -0.04 2.97 3.15 2d3iA1 CYS 171 HB3 0.01 -0.03 0.01 -0.04 2.97 2.92 2d3iA1 ARG 172 H 0.04 0.10 0.03 -0.55 8.46 8.08 2d3iA1 ARG 172 HA 0.03 0.01 0.37 -0.75 4.34 4.00 2d3iA1 ARG 172 HB2 0.04 -0.07 0.23 -0.04 1.90 2.06 2d3iA1 ARG 172 HB3 0.05 0.05 0.23 -0.04 1.80 2.09 2d3iA1 ARG 172 HG2 0.03 0.04 -0.07 -0.04 1.67 1.63 2d3iA1 ARG 172 HG3 0.03 -0.04 0.08 -0.04 1.67 1.70 2d3iA1 ARG 172 HD2 0.04 0.08 0.10 -0.04 3.22 3.40 2d3iA1 ARG 172 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 2d3iA1 GLN 173 H 0.07 0.49 -0.32 -0.55 8.47 8.17 2d3iA1 GLN 173 HA 0.07 0.16 0.59 -0.75 4.36 4.43 2d3iA1 GLN 173 HB2 0.08 -0.12 -0.51 -0.04 2.15 1.57 2d3iA1 GLN 173 HB3 0.08 0.07 -0.01 -0.04 2.02 2.12 2d3iA1 GLN 173 HG2 0.06 -0.14 -0.33 -0.04 2.40 1.95 2d3iA1 GLN 173 HG3 0.04 0.10 -0.22 -0.04 2.39 2.26 2d3iA1 GLN 173 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 2d3iA1 GLN 173 HE22 0.02 0.36 0.03 -0.04 7.69 8.06 2d3iA1 CYS 174 H 0.07 0.48 -0.32 -0.55 8.50 8.18 2d3iA1 CYS 174 HA 0.25 -0.03 0.43 -0.75 4.58 4.48 2d3iA1 CYS 174 HB2 0.02 0.08 -0.05 -0.04 2.97 2.99 2d3iA1 CYS 174 HB3 0.02 0.20 -0.03 -0.04 2.97 3.11 2d3iA1 LYS 175 H -0.49 0.03 0.18 -0.55 8.42 7.59 2d3iA1 LYS 175 HA -0.21 0.19 0.73 -0.75 4.32 4.28 2d3iA1 LYS 175 HB2 -0.98 0.11 0.04 -0.04 1.87 1.01 2d3iA1 LYS 175 HB3 -1.42 -0.10 0.08 -0.04 1.79 0.32 2d3iA1 LYS 175 HG2 -0.27 -0.05 -0.16 -0.04 1.46 0.94 2d3iA1 LYS 175 HG3 -0.21 0.03 0.04 -0.04 1.46 1.29 2d3iA1 LYS 175 HD2 -0.15 0.07 -0.03 -0.04 1.69 1.54 2d3iA1 LYS 175 HD3 -0.36 -0.05 -0.07 -0.04 1.68 1.17 2d3iA1 LYS 175 HE2 -0.11 -0.06 -0.03 -0.04 2.99 2.75 2d3iA1 LYS 175 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.91 2d3iA1 GLY 176 H -0.12 0.22 0.17 -0.55 8.43 8.15 2d3iA1 GLY 176 HA2 -0.09 -0.01 0.30 -0.51 4.01 3.70 2d3iA1 GLY 176 HA3 -0.09 0.16 0.94 -0.51 4.01 4.51 2d3iA1 ASP 177 H -0.04 0.08 0.11 -0.55 8.40 8.00 2d3iA1 ASP 177 HA -0.03 0.19 0.51 -0.75 4.63 4.55 2d3iA1 ASP 177 HB2 -0.02 -0.11 0.08 -0.04 2.71 2.62 2d3iA1 ASP 177 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 2d3iA1 PRO 178 HA -0.01 0.17 0.37 -0.51 4.44 4.46 2d3iA1 PRO 178 HB2 -0.01 -0.04 0.09 -0.04 2.28 2.28 2d3iA1 PRO 178 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 2d3iA1 PRO 178 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 2d3iA1 PRO 178 HG3 -0.01 0.13 0.12 -0.04 2.03 2.23 2d3iA1 PRO 178 HD2 -0.01 0.05 0.21 -0.04 3.68 3.88 2d3iA1 PRO 178 HD3 -0.02 0.18 0.28 -0.04 3.65 4.04 2d3iA1 LYS 179 H -0.01 0.08 -0.17 -0.55 8.42 7.76 2d3iA1 LYS 179 HA -0.01 0.22 0.64 -0.75 4.32 4.41 2d3iA1 LYS 179 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 2d3iA1 LYS 179 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 2d3iA1 LYS 179 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 2d3iA1 LYS 179 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.45 2d3iA1 LYS 179 HD2 -0.01 -0.15 -0.13 -0.04 1.69 1.35 2d3iA1 LYS 179 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2d3iA1 LYS 179 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 2d3iA1 LYS 179 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2d3iA1 THR 180 H -0.02 0.21 -0.26 -0.55 8.28 7.66 2d3iA1 THR 180 HA -0.01 0.25 1.04 -0.75 4.39 4.91 2d3iA1 THR 180 HB -0.01 -0.02 0.15 -0.04 4.32 4.39 2d3iA1 THR 180 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 2d3iA1 LYS 181 H -0.02 0.47 -0.09 -0.55 8.42 8.23 2d3iA1 LYS 181 HA -0.04 0.05 0.42 -0.75 4.32 3.99 2d3iA1 LYS 181 HB2 -0.06 0.04 -0.56 -0.04 1.87 1.25 2d3iA1 LYS 181 HB3 -0.05 -0.04 -0.54 -0.04 1.79 1.12 2d3iA1 LYS 181 HG2 -0.02 0.04 -0.10 -0.04 1.46 1.34 2d3iA1 LYS 181 HG3 -0.01 -0.04 -0.32 -0.04 1.46 1.04 2d3iA1 LYS 181 HD2 -0.02 0.28 -0.25 -0.04 1.69 1.65 2d3iA1 LYS 181 HD3 -0.02 -0.04 -0.31 -0.04 1.68 1.26 2d3iA1 LYS 181 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.86 2d3iA1 LYS 181 HE3 0.00 0.02 -0.14 -0.04 2.99 2.82 2d3iA1 CYS 182 H -0.01 0.08 -0.44 -0.55 8.50 7.58 2d3iA1 CYS 182 HA 0.01 0.25 0.83 -0.75 4.58 4.91 2d3iA1 CYS 182 HB2 -0.00 0.07 -0.04 -0.04 2.97 2.95 2d3iA1 CYS 182 HB3 -0.01 0.01 -0.04 -0.04 2.97 2.89 2d3iA1 ALA 183 H -0.01 0.38 -0.36 -0.55 8.40 7.87 2d3iA1 ALA 183 HA -0.01 0.07 0.50 -0.75 4.34 4.14 2d3iA1 ALA 183 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2d3iA1 ARG 184 H 0.01 0.16 0.19 -0.55 8.46 8.27 2d3iA1 ARG 184 HA 0.00 0.10 0.33 -0.75 4.34 4.02 2d3iA1 ARG 184 HB2 0.05 0.00 0.17 -0.04 1.90 2.08 2d3iA1 ARG 184 HB3 0.04 -0.00 0.13 -0.04 1.80 1.92 2d3iA1 ARG 184 HG2 -0.01 0.13 -0.09 -0.04 1.67 1.66 2d3iA1 ARG 184 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 2d3iA1 ARG 184 HD2 0.17 -0.09 0.10 -0.04 3.22 3.36 2d3iA1 ARG 184 HD3 0.15 -0.04 0.07 -0.04 3.22 3.36 2d3iA1 ASN 185 H 0.01 0.00 -0.41 -0.55 8.53 7.58 2d3iA1 ASN 185 HA 0.02 0.23 0.92 -0.75 4.76 5.18 2d3iA1 ASN 185 HB2 0.02 -0.02 0.22 -0.04 2.88 3.05 2d3iA1 ASN 185 HB3 0.03 0.02 0.03 -0.04 2.79 2.83 2d3iA1 ASN 185 HD21 0.01 -0.06 0.11 -0.04 7.03 7.05 2d3iA1 ASN 185 HD22 0.02 0.35 0.34 -0.04 7.74 8.41 2d3iA1 ALA 186 H 0.02 0.41 -0.25 -0.55 8.40 8.02 2d3iA1 ALA 186 HA -0.00 0.06 0.43 -0.75 4.34 4.07 2d3iA1 ALA 186 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 2d3iA1 PRO 187 HA 0.01 0.03 0.42 -0.51 4.44 4.39 2d3iA1 PRO 187 HB2 -0.23 0.09 0.06 -0.04 2.28 2.16 2d3iA1 PRO 187 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 2d3iA1 PRO 187 HG2 -0.10 0.00 0.06 -0.04 2.03 1.95 2d3iA1 PRO 187 HG3 -0.05 -0.01 0.11 -0.04 2.03 2.05 2d3iA1 PRO 187 HD2 -0.07 0.33 0.32 -0.04 3.68 4.21 2d3iA1 PRO 187 HD3 -0.03 0.06 0.26 -0.04 3.65 3.89 2d3iA1 TYR 188 H 0.07 0.18 -0.21 -0.55 8.29 7.78 2d3iA1 TYR 188 HA 0.04 0.17 0.78 -0.75 4.56 4.80 2d3iA1 TYR 188 HB2 0.02 -0.01 0.07 -0.04 3.06 3.10 2d3iA1 TYR 188 HB3 0.03 0.02 0.04 -0.04 2.98 3.03 2d3iA1 TYR 188 HD2 0.03 0.07 -0.09 -0.04 7.15 7.12 2d3iA1 TYR 188 HE2 0.02 0.12 -0.08 -0.04 6.85 6.88 2d3iA1 SER 189 H 0.10 0.54 -0.44 -0.55 8.46 8.12 2d3iA1 SER 189 HA 0.06 0.22 0.73 -0.75 4.49 4.74 2d3iA1 SER 189 HB2 0.02 0.10 0.17 -0.04 3.95 4.21 2d3iA1 SER 189 HB3 0.04 -0.12 -0.08 -0.04 3.93 3.73 2d3iA1 GLY 190 H -0.01 0.56 0.37 -0.55 8.43 8.80 2d3iA1 GLY 190 HA2 -0.13 -0.04 0.43 -0.51 4.01 3.76 2d3iA1 GLY 190 HA3 0.00 0.15 0.57 -0.51 4.01 4.23 2d3iA1 TYR 191 H -0.10 0.13 0.18 -0.55 8.29 7.94 2d3iA1 TYR 191 HA 0.00 0.10 0.44 -0.75 4.56 4.35 2d3iA1 TYR 191 HB2 -0.08 0.04 0.13 -0.04 3.06 3.10 2d3iA1 TYR 191 HB3 -0.09 -0.05 0.10 -0.04 2.98 2.89 2d3iA1 TYR 191 HD2 -0.06 0.01 0.09 -0.04 7.15 7.16 2d3iA1 TYR 191 HE2 -0.09 0.01 -0.01 -0.04 6.85 6.71 2d3iA1 SER 192 H 0.14 0.09 -0.10 -0.55 8.46 8.04 2d3iA1 SER 192 HA 0.12 0.07 0.43 -0.75 4.49 4.36 2d3iA1 SER 192 HB2 0.11 0.12 0.09 -0.04 3.95 4.22 2d3iA1 SER 192 HB3 0.18 0.10 0.04 -0.04 3.93 4.21 2d3iA1 GLY 193 H 0.11 0.23 -0.35 -0.55 8.43 7.88 2d3iA1 GLY 193 HA2 0.21 0.09 0.52 -0.51 4.01 4.33 2d3iA1 GLY 193 HA3 0.15 0.18 -0.11 -0.51 4.01 3.71 2d3iA1 ALA 194 H 0.06 0.48 -0.41 -0.55 8.40 7.99 2d3iA1 ALA 194 HA -0.09 0.10 0.27 -0.75 4.34 3.86 2d3iA1 ALA 194 HB3 0.00 0.01 -0.28 -0.04 1.41 1.10 2d3iA1 PHE 195 H 0.12 0.33 -0.45 -0.55 8.34 7.79 2d3iA1 PHE 195 HA -0.21 0.02 0.37 -0.75 4.62 4.05 2d3iA1 PHE 195 HB2 -0.17 -0.08 -0.00 -0.04 3.15 2.85 2d3iA1 PHE 195 HB3 -0.16 0.13 0.10 -0.04 3.06 3.09 2d3iA1 PHE 195 HD2 -0.54 0.02 -0.14 -0.04 7.28 6.58 2d3iA1 PHE 195 HE2 -0.86 0.04 -0.14 -0.04 7.38 6.39 2d3iA1 PHE 195 HZ -0.39 0.05 -0.11 -0.04 7.32 6.83 2d3iA1 HIS 196 H 0.11 0.55 -0.13 -0.55 8.41 8.40 2d3iA1 HIS 196 HA -0.27 -0.00 0.45 -0.75 4.63 4.05 2d3iA1 HIS 196 HB2 0.05 0.16 0.20 -0.04 3.26 3.63 2d3iA1 HIS 196 HB3 0.07 -0.04 0.02 -0.04 3.20 3.21 2d3iA1 HIS 196 HD2 0.07 -0.01 0.02 -0.04 6.97 7.01 2d3iA1 HIS 196 HE1 0.11 0.01 0.07 -0.04 7.75 7.90 2d3iA1 CYS 197 H -0.45 0.51 -0.36 -0.55 8.50 7.65 2d3iA1 CYS 197 HA -1.18 0.02 0.32 -0.75 4.58 2.98 2d3iA1 CYS 197 HB2 -1.20 -0.00 0.05 -0.04 2.97 1.78 2d3iA1 CYS 197 HB3 -0.41 0.20 0.12 -0.04 2.97 2.84 2d3iA1 LEU 198 H -0.37 0.33 -0.45 -0.55 8.37 7.34 2d3iA1 LEU 198 HA -0.18 0.06 0.33 -0.75 4.35 3.81 2d3iA1 LEU 198 HB2 -0.27 -0.00 0.00 -0.04 1.64 1.33 2d3iA1 LEU 198 HB3 -0.46 0.09 0.08 -0.04 1.64 1.31 2d3iA1 LEU 198 HG -0.14 -0.08 -0.30 -0.04 1.64 1.08 2d3iA1 LEU 198 HD13 -0.08 -0.04 -0.27 -0.04 0.93 0.49 2d3iA1 LEU 198 HD23 -0.03 0.07 -0.21 -0.04 0.89 0.68 2d3iA1 LYS 199 H -0.58 0.61 0.03 -0.55 8.42 7.93 2d3iA1 LYS 199 HA -0.12 0.02 0.36 -0.75 4.32 3.83 2d3iA1 LYS 199 HB2 -0.78 -0.04 0.05 -0.04 1.87 1.06 2d3iA1 LYS 199 HB3 -0.36 0.02 0.15 -0.04 1.79 1.56 2d3iA1 LYS 199 HG2 -0.02 0.03 -0.20 -0.04 1.46 1.22 2d3iA1 LYS 199 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2d3iA1 LYS 199 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.62 2d3iA1 LYS 199 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.51 2d3iA1 LYS 199 HE2 0.09 -0.01 -0.03 -0.04 2.99 3.00 2d3iA1 LYS 199 HE3 0.14 -0.01 -0.02 -0.04 2.99 3.06 2d3iA1 ASP 200 H -0.13 0.67 -0.28 -0.55 8.40 8.12 2d3iA1 ASP 200 HA 0.01 0.04 0.45 -0.75 4.63 4.38 2d3iA1 ASP 200 HB2 0.06 0.06 0.05 -0.04 2.71 2.83 2d3iA1 ASP 200 HB3 0.10 -0.05 0.10 -0.04 2.70 2.81 2d3iA1 GLY 201 H -0.07 0.52 -0.59 -0.55 8.43 7.75 2d3iA1 GLY 201 HA2 -0.03 0.08 0.30 -0.51 4.01 3.85 2d3iA1 GLY 201 HA3 -0.01 0.05 0.51 -0.51 4.01 4.05 2d3iA1 LYS 202 H -0.04 0.34 -0.16 -0.55 8.42 8.00 2d3iA1 LYS 202 HA 0.02 0.10 0.57 -0.75 4.32 4.25 2d3iA1 LYS 202 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 2d3iA1 LYS 202 HB3 0.10 0.01 0.10 -0.04 1.79 1.96 2d3iA1 LYS 202 HG2 0.11 -0.01 -0.16 -0.04 1.46 1.37 2d3iA1 LYS 202 HG3 0.27 -0.02 -0.03 -0.04 1.46 1.64 2d3iA1 LYS 202 HD2 0.08 -0.00 -0.03 -0.04 1.69 1.69 2d3iA1 LYS 202 HD3 0.05 0.07 -0.21 -0.04 1.68 1.54 2d3iA1 LYS 202 HE2 0.06 0.10 -0.08 -0.04 2.99 3.03 2d3iA1 LYS 202 HE3 0.07 -0.06 -0.05 -0.04 2.99 2.90 2d3iA1 GLY 203 H -0.08 0.27 -0.25 -0.55 8.43 7.83 2d3iA1 GLY 203 HA2 -0.06 0.07 0.41 -0.51 4.01 3.92 2d3iA1 GLY 203 HA3 -0.11 -0.04 -0.03 -0.51 4.01 3.32 2d3iA1 ASP 204 H -0.08 0.58 0.20 -0.55 8.40 8.55 2d3iA1 ASP 204 HA 0.04 0.13 0.71 -0.75 4.63 4.75 2d3iA1 ASP 204 HB2 -0.15 0.09 0.18 -0.04 2.71 2.79 2d3iA1 ASP 204 HB3 -0.14 -0.01 0.11 -0.04 2.70 2.62 2d3iA1 VAL 205 H -0.14 0.21 0.12 -0.55 8.24 7.88 2d3iA1 VAL 205 HA -0.11 0.32 0.80 -0.75 4.13 4.38 2d3iA1 VAL 205 HB 0.10 0.07 -0.23 -0.04 2.12 2.02 2d3iA1 VAL 205 HG13 -0.26 -0.00 -0.06 -0.04 0.97 0.61 2d3iA1 VAL 205 HG23 -0.64 -0.01 -0.26 -0.04 0.95 0.00 2d3iA1 ALA 206 H -0.33 0.69 0.28 -0.55 8.40 8.48 2d3iA1 ALA 206 HA -0.40 0.27 1.04 -0.75 4.34 4.50 2d3iA1 ALA 206 HB3 -0.18 -0.02 -0.10 -0.04 1.41 1.07 2d3iA1 PHE 207 H -0.33 0.63 0.29 -0.55 8.34 8.38 2d3iA1 PHE 207 HA -0.27 0.20 0.93 -0.75 4.62 4.73 2d3iA1 PHE 207 HB2 -0.30 -0.03 0.37 -0.04 3.15 3.15 2d3iA1 PHE 207 HB3 -0.23 0.20 0.21 -0.04 3.06 3.20 2d3iA1 PHE 207 HD2 -0.92 0.04 -0.04 -0.04 7.28 6.32 2d3iA1 PHE 207 HE2 -0.63 0.01 -0.11 -0.04 7.38 6.60 2d3iA1 PHE 207 HZ 0.21 0.05 -0.13 -0.04 7.32 7.41 2d3iA1 VAL 208 H -0.04 0.48 0.26 -0.55 8.24 8.39 2d3iA1 VAL 208 HA 0.23 0.04 0.78 -0.75 4.13 4.42 2d3iA1 VAL 208 HB 0.10 -0.30 0.23 -0.04 2.12 2.11 2d3iA1 VAL 208 HG13 0.05 0.02 -0.30 -0.04 0.97 0.70 2d3iA1 VAL 208 HG23 -0.04 0.08 -0.06 -0.04 0.95 0.88 2d3iA1 LYS 209 H -0.05 0.06 0.22 -0.55 8.42 8.09 2d3iA1 LYS 209 HA 0.05 0.41 1.25 -0.75 4.32 5.28 2d3iA1 LYS 209 HB2 -0.20 0.02 0.22 -0.04 1.87 1.87 2d3iA1 LYS 209 HB3 -0.19 -0.03 0.01 -0.04 1.79 1.54 2d3iA1 LYS 209 HG2 -0.98 -0.02 0.10 -0.04 1.46 0.51 2d3iA1 LYS 209 HG3 -0.66 -0.25 -0.08 -0.04 1.46 0.43 2d3iA1 LYS 209 HD2 -1.74 0.00 0.01 -0.04 1.69 -0.08 2d3iA1 LYS 209 HD3 -1.11 0.00 -0.01 -0.04 1.68 0.52 2d3iA1 LYS 209 HE2 -1.04 -0.04 0.02 -0.04 2.99 1.89 2d3iA1 LYS 209 HE3 -0.74 0.01 0.05 -0.04 2.99 2.28 2d3iA1 HIS 210 H 0.02 0.33 0.31 -0.55 8.41 8.53 2d3iA1 HIS 210 HA -0.23 0.15 0.38 -0.75 4.63 4.17 2d3iA1 HIS 210 HB2 -1.62 0.06 0.11 -0.04 3.26 1.78 2d3iA1 HIS 210 HB3 -0.23 0.05 0.14 -0.04 3.20 3.12 2d3iA1 HIS 210 HD2 -0.73 0.05 -0.13 -0.04 6.97 6.11 2d3iA1 HIS 210 HE1 -0.17 0.06 0.15 -0.04 7.75 7.75 2d3iA1 THR 211 H -0.79 0.00 -0.22 -0.55 8.28 6.72 2d3iA1 THR 211 HA -0.34 0.28 0.82 -0.75 4.39 4.40 2d3iA1 THR 211 HB -0.32 0.06 0.08 -0.04 4.32 4.10 2d3iA1 THR 211 HG23 -0.59 0.03 -0.00 -0.04 1.22 0.61 2d3iA1 THR 212 H -0.35 0.31 -0.20 -0.55 8.28 7.50 2d3iA1 THR 212 HA -0.30 0.03 0.25 -0.75 4.39 3.61 2d3iA1 THR 212 HB -0.20 0.12 0.08 -0.04 4.32 4.28 2d3iA1 THR 212 HG23 -0.16 0.02 -0.20 -0.04 1.22 0.84 2d3iA1 VAL 213 H -0.29 0.20 -0.15 -0.55 8.24 7.45 2d3iA1 VAL 213 HA -0.97 0.11 0.35 -0.75 4.13 2.87 2d3iA1 VAL 213 HB -0.17 -0.01 -0.02 -0.04 2.12 1.89 2d3iA1 VAL 213 HG13 -0.14 0.03 -0.15 -0.04 0.97 0.67 2d3iA1 VAL 213 HG23 -0.19 0.02 -0.02 -0.04 0.95 0.71 2d3iA1 ASN 214 H -0.23 0.11 -0.36 -0.55 8.53 7.51 2d3iA1 ASN 214 HA -0.13 0.05 0.32 -0.75 4.76 4.25 2d3iA1 ASN 214 HB2 -0.10 -0.03 0.05 -0.04 2.88 2.76 2d3iA1 ASN 214 HB3 -0.15 0.10 0.05 -0.04 2.79 2.75 2d3iA1 ASN 214 HD21 -0.05 0.03 -0.05 -0.04 7.03 6.91 2d3iA1 ASN 214 HD22 -0.09 0.01 -0.13 -0.04 7.74 7.48 2d3iA1 GLU 215 H -0.26 0.37 -0.25 -0.55 8.60 7.91 2d3iA1 GLU 215 HA -0.14 0.07 0.35 -0.75 4.29 3.82 2d3iA1 GLU 215 HB2 -0.24 0.07 0.06 -0.04 2.09 1.94 2d3iA1 GLU 215 HB3 -0.14 -0.03 -0.04 -0.04 1.99 1.74 2d3iA1 GLU 215 HG2 -0.14 0.04 -0.05 -0.04 2.34 2.14 2d3iA1 GLU 215 HG3 -0.22 0.16 -0.09 -0.04 2.34 2.15 2d3iA1 ASN 216 H -0.43 0.25 -0.32 -0.55 8.53 7.48 2d3iA1 ASN 216 HA -0.10 0.21 0.91 -0.75 4.76 5.02 2d3iA1 ASN 216 HB2 -1.30 0.02 0.03 -0.04 2.88 1.58 2d3iA1 ASN 216 HB3 -0.25 -0.00 -0.01 -0.04 2.79 2.49 2d3iA1 ASN 216 HD21 -0.12 -0.21 -0.08 -0.04 7.03 6.58 2d3iA1 ASN 216 HD22 -0.50 0.49 0.03 -0.04 7.74 7.73 2d3iA1 ALA 217 H -0.33 0.66 -0.04 -0.55 8.40 8.15 2d3iA1 ALA 217 HA 0.00 0.12 0.63 -0.75 4.34 4.33 2d3iA1 ALA 217 HB3 0.14 0.01 -0.03 -0.04 1.41 1.49 2d3iA1 PRO 218 HA -0.05 0.01 0.43 -0.51 4.44 4.33 2d3iA1 PRO 218 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 2d3iA1 PRO 218 HB3 -0.05 0.16 0.18 -0.04 2.02 2.27 2d3iA1 PRO 218 HG2 -0.02 -0.10 0.09 -0.04 2.03 1.96 2d3iA1 PRO 218 HG3 -0.04 0.10 0.05 -0.04 2.03 2.11 2d3iA1 PRO 218 HD2 -0.03 0.12 -0.10 -0.04 3.68 3.63 2d3iA1 PRO 218 HD3 -0.09 0.36 -0.16 -0.04 3.65 3.72 2d3iA1 ASP 219 H 0.01 0.17 -0.16 -0.55 8.40 7.87 2d3iA1 ASP 219 HA 0.01 0.10 0.47 -0.75 4.63 4.46 2d3iA1 ASP 219 HB2 0.02 0.02 0.00 -0.04 2.71 2.72 2d3iA1 ASP 219 HB3 0.02 0.03 0.09 -0.04 2.70 2.79 2d3iA1 GLN 220 H 0.06 0.31 -0.57 -0.55 8.47 7.72 2d3iA1 GLN 220 HA 0.05 0.21 0.92 -0.75 4.36 4.78 2d3iA1 GLN 220 HB2 0.17 0.03 0.04 -0.04 2.15 2.36 2d3iA1 GLN 220 HB3 0.15 -0.02 0.17 -0.04 2.02 2.28 2d3iA1 GLN 220 HG2 0.07 0.04 -0.02 -0.04 2.40 2.46 2d3iA1 GLN 220 HG3 0.04 0.05 -0.04 -0.04 2.39 2.40 2d3iA1 GLN 220 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.91 2d3iA1 GLN 220 HE22 0.10 0.06 -0.03 -0.04 7.69 7.77 2d3iA1 LYS 221 H 0.06 0.39 -0.22 -0.55 8.42 8.10 2d3iA1 LYS 221 HA 0.18 0.04 0.36 -0.75 4.32 4.15 2d3iA1 LYS 221 HB2 0.04 0.07 0.12 -0.04 1.87 2.05 2d3iA1 LYS 221 HB3 0.05 -0.10 -0.04 -0.04 1.79 1.66 2d3iA1 LYS 221 HG2 -0.00 -0.13 -0.08 -0.04 1.46 1.21 2d3iA1 LYS 221 HG3 -0.00 0.18 0.08 -0.04 1.46 1.68 2d3iA1 LYS 221 HD2 0.01 0.08 0.04 -0.04 1.69 1.78 2d3iA1 LYS 221 HD3 0.02 -0.13 -0.03 -0.04 1.68 1.50 2d3iA1 LYS 221 HE2 -0.03 -0.11 -0.06 -0.04 2.99 2.76 2d3iA1 LYS 221 HE3 -0.03 0.06 0.03 -0.04 2.99 3.01 2d3iA1 ASP 222 H 0.04 0.15 -0.28 -0.55 8.40 7.77 2d3iA1 ASP 222 HA 0.02 0.07 0.43 -0.75 4.63 4.39 2d3iA1 ASP 222 HB2 -0.01 0.02 0.13 -0.04 2.71 2.82 2d3iA1 ASP 222 HB3 0.01 -0.03 0.09 -0.04 2.70 2.72 2d3iA1 GLU 223 H -0.00 0.48 -0.61 -0.55 8.60 7.92 2d3iA1 GLU 223 HA -0.16 0.14 0.77 -0.75 4.29 4.28 2d3iA1 GLU 223 HB2 -0.49 0.11 0.08 -0.04 2.09 1.76 2d3iA1 GLU 223 HB3 -0.36 -0.01 0.17 -0.04 1.99 1.74 2d3iA1 GLU 223 HG2 -0.09 -0.00 -0.08 -0.04 2.34 2.13 2d3iA1 GLU 223 HG3 -0.05 -0.06 -0.01 -0.04 2.34 2.18 2d3iA1 TYR 224 H 0.06 0.50 -0.01 -0.55 8.29 8.29 2d3iA1 TYR 224 HA -0.01 0.17 1.14 -0.75 4.56 5.11 2d3iA1 TYR 224 HB2 0.04 -0.04 0.11 -0.04 3.06 3.13 2d3iA1 TYR 224 HB3 0.03 0.02 0.15 -0.04 2.98 3.14 2d3iA1 TYR 224 HD2 0.03 0.10 -0.10 -0.04 7.15 7.14 2d3iA1 TYR 224 HE2 -0.02 0.01 -0.13 -0.04 6.85 6.67 2d3iA1 GLU 225 H 0.12 0.65 0.30 -0.55 8.60 9.12 2d3iA1 GLU 225 HA 0.05 0.06 0.70 -0.75 4.29 4.34 2d3iA1 GLU 225 HB2 -0.03 -0.01 -0.23 -0.04 2.09 1.78 2d3iA1 GLU 225 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 2d3iA1 GLU 225 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.18 2d3iA1 GLU 225 HG3 -0.02 -0.03 -0.52 -0.04 2.34 1.73 2d3iA1 LEU 226 H 0.04 0.86 0.30 -0.55 8.37 9.02 2d3iA1 LEU 226 HA 0.04 0.23 0.98 -0.75 4.35 4.85 2d3iA1 LEU 226 HB2 0.07 -0.04 -0.06 -0.04 1.64 1.57 2d3iA1 LEU 226 HB3 0.10 0.06 -0.03 -0.04 1.64 1.73 2d3iA1 LEU 226 HG 0.06 -0.08 -0.35 -0.04 1.64 1.23 2d3iA1 LEU 226 HD13 0.11 0.07 -0.13 -0.04 0.93 0.94 2d3iA1 LEU 226 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 2d3iA1 LEU 227 H 0.12 0.70 0.31 -0.55 8.37 8.96 2d3iA1 LEU 227 HA 0.10 0.16 0.76 -0.75 4.35 4.63 2d3iA1 LEU 227 HB2 0.18 0.11 0.11 -0.04 1.64 1.99 2d3iA1 LEU 227 HB3 0.50 -0.06 -0.00 -0.04 1.64 2.04 2d3iA1 LEU 227 HG 0.19 -0.13 -0.12 -0.04 1.64 1.54 2d3iA1 LEU 227 HD13 -0.14 0.07 -0.16 -0.04 0.93 0.65 2d3iA1 LEU 227 HD23 0.34 0.01 -0.26 -0.04 0.89 0.94 2d3iA1 CYS 228 H 0.10 0.61 0.16 -0.55 8.50 8.83 2d3iA1 CYS 228 HA 0.17 0.14 0.57 -0.75 4.58 4.72 2d3iA1 CYS 228 HB2 0.02 -0.16 -0.05 -0.04 2.97 2.74 2d3iA1 CYS 228 HB3 0.03 0.01 0.08 -0.04 2.97 3.04 2d3iA1 LEU 229 H -0.11 0.21 0.09 -0.55 8.37 8.02 2d3iA1 LEU 229 HA -0.37 0.12 0.40 -0.75 4.35 3.75 2d3iA1 LEU 229 HB2 -0.17 -0.01 0.09 -0.04 1.64 1.51 2d3iA1 LEU 229 HB3 -0.26 0.05 0.06 -0.04 1.64 1.45 2d3iA1 LEU 229 HG -0.51 0.00 0.01 -0.04 1.64 1.11 2d3iA1 LEU 229 HD13 -0.19 0.02 0.08 -0.04 0.93 0.80 2d3iA1 LEU 229 HD23 -1.23 0.00 -0.03 -0.04 0.89 -0.41 2d3iA1 ASP 230 H -0.05 0.04 -0.23 -0.55 8.40 7.61 2d3iA1 ASP 230 HA -0.05 0.24 0.63 -0.75 4.63 4.70 2d3iA1 ASP 230 HB2 -0.02 0.05 0.16 -0.04 2.71 2.86 2d3iA1 ASP 230 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 2d3iA1 GLY 231 H -0.02 0.37 -0.56 -0.55 8.43 7.67 2d3iA1 GLY 231 HA2 0.03 -0.13 0.33 -0.51 4.01 3.73 2d3iA1 GLY 231 HA3 0.01 0.19 0.67 -0.51 4.01 4.37 2d3iA1 SER 232 H 0.00 -0.04 -0.40 -0.55 8.46 7.47 2d3iA1 SER 232 HA 0.00 0.15 0.47 -0.75 4.49 4.35 2d3iA1 SER 232 HB2 -0.00 0.06 0.08 -0.04 3.95 4.05 2d3iA1 SER 232 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 2d3iA1 ARG 233 H -0.00 0.24 0.21 -0.55 8.46 8.35 2d3iA1 ARG 233 HA 0.01 0.32 0.95 -0.75 4.34 4.87 2d3iA1 ARG 233 HB2 -0.03 -0.05 0.10 -0.04 1.90 1.88 2d3iA1 ARG 233 HB3 -0.03 -0.03 -0.04 -0.04 1.80 1.66 2d3iA1 ARG 233 HG2 -0.07 0.05 -0.06 -0.04 1.67 1.56 2d3iA1 ARG 233 HG3 -0.05 0.05 -0.21 -0.04 1.67 1.42 2d3iA1 ARG 233 HD2 -0.08 -0.04 -0.09 -0.04 3.22 2.97 2d3iA1 ARG 233 HD3 -0.10 -0.10 -0.11 -0.04 3.22 2.86 2d3iA1 GLN 234 H 0.02 0.52 0.27 -0.55 8.47 8.74 2d3iA1 GLN 234 HA -0.00 0.20 0.82 -0.75 4.36 4.63 2d3iA1 GLN 234 HB2 0.02 -0.01 -0.09 -0.04 2.15 2.03 2d3iA1 GLN 234 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 2d3iA1 GLN 234 HG2 -0.01 0.08 -0.04 -0.04 2.40 2.39 2d3iA1 GLN 234 HG3 0.01 -0.13 -0.59 -0.04 2.39 1.64 2d3iA1 GLN 234 HE21 -0.01 0.12 -0.04 -0.04 6.97 6.99 2d3iA1 GLN 234 HE22 -0.00 -0.11 -0.12 -0.04 7.69 7.42 2d3iA1 PRO 235 HA 0.03 0.20 0.54 -0.51 4.44 4.70 2d3iA1 PRO 235 HB2 0.01 -0.12 0.02 -0.04 2.28 2.16 2d3iA1 PRO 235 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 2d3iA1 PRO 235 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.98 2d3iA1 PRO 235 HG3 -0.01 0.10 0.07 -0.04 2.03 2.16 2d3iA1 PRO 235 HD2 -0.01 0.13 0.25 -0.04 3.68 4.01 2d3iA1 PRO 235 HD3 -0.00 0.20 0.16 -0.04 3.65 3.97 2d3iA1 VAL 236 H 0.05 0.31 0.13 -0.55 8.24 8.18 2d3iA1 VAL 236 HA 0.07 0.11 0.27 -0.75 4.13 3.83 2d3iA1 VAL 236 HB 0.03 -0.04 0.03 -0.04 2.12 2.09 2d3iA1 VAL 236 HG13 0.09 0.06 -0.10 -0.04 0.97 0.98 2d3iA1 VAL 236 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2d3iA1 ASP 237 H 0.04 0.10 -0.31 -0.55 8.40 7.68 2d3iA1 ASP 237 HA 0.18 0.12 0.49 -0.75 4.63 4.66 2d3iA1 ASP 237 HB2 0.01 0.02 -0.02 -0.04 2.71 2.68 2d3iA1 ASP 237 HB3 0.01 0.03 0.10 -0.04 2.70 2.79 2d3iA1 ASN 238 H 0.01 0.56 -0.57 -0.55 8.53 7.99 2d3iA1 ASN 238 HA -0.18 0.13 0.65 -0.75 4.76 4.60 2d3iA1 ASN 238 HB2 -0.02 0.28 -0.02 -0.04 2.88 3.08 2d3iA1 ASN 238 HB3 -0.06 -0.06 0.07 -0.04 2.79 2.69 2d3iA1 ASN 238 HD21 -0.03 0.02 0.00 -0.04 7.03 6.97 2d3iA1 ASN 238 HD22 -0.04 0.02 -0.00 -0.04 7.74 7.68 2d3iA1 TYR 239 H -0.00 0.28 -0.51 -0.55 8.29 7.51 2d3iA1 TYR 239 HA -0.06 0.21 0.16 -0.75 4.56 4.12 2d3iA1 TYR 239 HB2 -0.07 -0.08 -0.04 -0.04 3.06 2.83 2d3iA1 TYR 239 HB3 -0.01 0.14 0.09 -0.04 2.98 3.16 2d3iA1 TYR 239 HD2 -0.33 0.12 -0.09 -0.04 7.15 6.82 2d3iA1 TYR 239 HE2 -0.08 0.01 0.01 -0.04 6.85 6.74 2d3iA1 LYS 240 H -0.92 0.14 -0.39 -0.55 8.42 6.70 2d3iA1 LYS 240 HA -0.75 0.05 0.34 -0.75 4.32 3.20 2d3iA1 LYS 240 HB2 -0.40 0.01 0.01 -0.04 1.87 1.46 2d3iA1 LYS 240 HB3 -0.23 0.05 -0.03 -0.04 1.79 1.54 2d3iA1 LYS 240 HG2 -0.23 0.01 0.00 -0.04 1.46 1.20 2d3iA1 LYS 240 HG3 -0.80 -0.02 0.01 -0.04 1.46 0.61 2d3iA1 LYS 240 HD2 -0.11 0.05 -0.01 -0.04 1.69 1.58 2d3iA1 LYS 240 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 2d3iA1 LYS 240 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 2d3iA1 LYS 240 HE3 -0.10 -0.05 0.04 -0.04 2.99 2.84 2d3iA1 THR 241 H -0.21 0.38 -0.33 -0.55 8.28 7.58 2d3iA1 THR 241 HA -0.08 0.21 0.90 -0.75 4.39 4.67 2d3iA1 THR 241 HB -0.05 -0.01 0.16 -0.04 4.32 4.37 2d3iA1 THR 241 HG23 -0.09 -0.02 -0.11 -0.04 1.22 0.96 2d3iA1 CYS 242 H -0.08 0.32 -0.51 -0.55 8.50 7.68 2d3iA1 CYS 242 HA 0.04 0.03 0.52 -0.75 4.58 4.41 2d3iA1 CYS 242 HB2 0.01 0.08 -0.25 -0.04 2.97 2.78 2d3iA1 CYS 242 HB3 0.02 0.03 -0.17 -0.04 2.97 2.81 2d3iA1 ASN 243 H 0.08 0.25 0.05 -0.55 8.53 8.36 2d3iA1 ASN 243 HA 0.29 0.12 0.84 -0.75 4.76 5.26 2d3iA1 ASN 243 HB2 0.24 0.02 0.12 -0.04 2.88 3.22 2d3iA1 ASN 243 HB3 0.05 0.17 -0.08 -0.04 2.79 2.89 2d3iA1 ASN 243 HD21 -0.06 0.03 -0.06 -0.04 7.03 6.90 2d3iA1 ASN 243 HD22 -0.27 0.44 -0.00 -0.04 7.74 7.86 2d3iA1 TRP 244 H 0.45 0.64 0.33 -0.55 7.97 8.85 2d3iA1 TRP 244 HA 0.04 0.15 0.77 -0.75 4.62 4.83 2d3iA1 TRP 244 HB2 0.07 -0.02 -0.03 -0.04 3.23 3.21 2d3iA1 TRP 244 HB3 0.02 0.01 -0.02 -0.04 3.23 3.21 2d3iA1 TRP 244 HD1 0.08 -0.17 -0.33 -0.04 7.22 6.75 2d3iA1 TRP 244 HE1 0.11 0.58 0.00 -0.04 10.20 10.85 2d3iA1 TRP 244 HE3 -0.02 -0.00 -0.14 -0.04 7.59 7.39 2d3iA1 TRP 244 HZ2 0.23 0.01 -0.11 -0.04 7.44 7.52 2d3iA1 TRP 244 HZ3 -0.06 0.11 0.02 -0.04 7.13 7.16 2d3iA1 TRP 244 HH2 0.27 0.04 -0.07 -0.04 7.19 7.40 2d3iA1 ALA 245 H 0.25 0.19 0.14 -0.55 8.40 8.43 2d3iA1 ALA 245 HA 0.10 0.11 0.32 -0.75 4.34 4.12 2d3iA1 ALA 245 HB3 0.03 0.08 -0.03 -0.04 1.41 1.45 2d3iA1 ARG 246 H 0.01 0.28 0.17 -0.55 8.46 8.37 2d3iA1 ARG 246 HA -0.14 0.19 0.88 -0.75 4.34 4.52 2d3iA1 ARG 246 HB2 0.07 -0.01 0.01 -0.04 1.90 1.93 2d3iA1 ARG 246 HB3 -0.05 0.02 0.14 -0.04 1.80 1.87 2d3iA1 ARG 246 HG2 -0.21 0.03 -0.19 -0.04 1.67 1.26 2d3iA1 ARG 246 HG3 -0.49 -0.01 -0.12 -0.04 1.67 1.01 2d3iA1 ARG 246 HD2 -0.05 -0.02 -0.07 -0.04 3.22 3.03 2d3iA1 ARG 246 HD3 -0.09 0.05 -0.06 -0.04 3.22 3.07 2d3iA1 VAL 247 H -0.38 0.64 0.33 -0.55 8.24 8.28 2d3iA1 VAL 247 HA -0.29 0.28 1.08 -0.75 4.13 4.45 2d3iA1 VAL 247 HB -0.44 -0.01 -0.17 -0.04 2.12 1.46 2d3iA1 VAL 247 HG13 -0.81 -0.01 -0.10 -0.04 0.97 0.01 2d3iA1 VAL 247 HG23 -0.54 0.04 0.07 -0.04 0.95 0.47 2d3iA1 ALA 248 H -0.19 0.14 0.22 -0.55 8.40 8.02 2d3iA1 ALA 248 HA -0.10 0.21 0.59 -0.75 4.34 4.29 2d3iA1 ALA 248 HB3 -0.28 0.03 0.16 -0.04 1.41 1.28 2d3iA1 ALA 249 H 0.21 0.63 0.22 -0.55 8.40 8.91 2d3iA1 ALA 249 HA 0.83 -0.11 0.34 -0.75 4.34 4.63 2d3iA1 ALA 249 HB3 0.38 -0.05 -0.04 -0.04 1.41 1.66 2d3iA1 HIS 250 H 0.68 -0.01 0.16 -0.55 8.41 8.70 2d3iA1 HIS 250 HA 0.34 0.10 0.62 -0.75 4.63 4.94 2d3iA1 HIS 250 HB2 0.32 -0.07 0.08 -0.04 3.26 3.54 2d3iA1 HIS 250 HB3 0.26 0.07 -0.16 -0.04 3.20 3.33 2d3iA1 HIS 250 HD2 0.52 0.07 0.05 -0.04 6.97 7.56 2d3iA1 HIS 250 HE1 0.10 0.03 0.00 -0.04 7.75 7.84 2d3iA1 ALA 251 H 0.21 0.48 0.35 -0.55 8.40 8.90 2d3iA1 ALA 251 HA 0.26 0.16 1.03 -0.75 4.34 5.04 2d3iA1 ALA 251 HB3 -0.05 0.02 -0.09 -0.04 1.41 1.26 2d3iA1 VAL 252 H 0.23 0.62 0.32 -0.55 8.24 8.87 2d3iA1 VAL 252 HA 0.14 0.17 0.64 -0.75 4.13 4.33 2d3iA1 VAL 252 HB 0.30 -0.08 0.14 -0.04 2.12 2.44 2d3iA1 VAL 252 HG13 0.06 -0.00 -0.22 -0.04 0.97 0.77 2d3iA1 VAL 252 HG23 0.73 -0.00 -0.11 -0.04 0.95 1.53 2d3iA1 VAL 253 H -0.06 0.51 0.38 -0.55 8.24 8.53 2d3iA1 VAL 253 HA -0.05 0.31 0.96 -0.75 4.13 4.60 2d3iA1 VAL 253 HB -0.05 0.03 -0.23 -0.04 2.12 1.83 2d3iA1 VAL 253 HG13 -0.05 0.00 -0.29 -0.04 0.97 0.59 2d3iA1 VAL 253 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.77 2d3iA1 ALA 254 H -0.05 0.56 0.33 -0.55 8.40 8.70 2d3iA1 ALA 254 HA -0.09 0.14 0.65 -0.75 4.34 4.29 2d3iA1 ALA 254 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 2d3iA1 ARG 255 H -0.04 0.18 0.20 -0.55 8.46 8.24 2d3iA1 ARG 255 HA -0.02 0.16 0.50 -0.75 4.34 4.23 2d3iA1 ARG 255 HB2 -0.02 -0.12 0.11 -0.04 1.90 1.84 2d3iA1 ARG 255 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 2d3iA1 ARG 255 HG2 -0.02 0.07 0.03 -0.04 1.67 1.71 2d3iA1 ARG 255 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 2d3iA1 ARG 255 HD2 -0.01 -0.02 0.07 -0.04 3.22 3.21 2d3iA1 ARG 255 HD3 -0.02 0.21 0.15 -0.04 3.22 3.52 2d3iA1 ASP 256 H -0.01 0.25 0.16 -0.55 8.40 8.25 2d3iA1 ASP 256 HA -0.02 0.14 0.62 -0.75 4.63 4.62 2d3iA1 ASP 256 HB2 -0.02 0.10 0.17 -0.04 2.71 2.92 2d3iA1 ASP 256 HB3 -0.02 -0.00 0.26 -0.04 2.70 2.90 2d3iA1 ASP 257 H -0.01 0.42 -0.25 -0.55 8.40 8.02 2d3iA1 ASP 257 HA -0.00 0.26 0.86 -0.75 4.63 4.99 2d3iA1 ASP 257 HB2 -0.00 -0.14 0.19 -0.04 2.71 2.73 2d3iA1 ASP 257 HB3 -0.00 0.12 -0.11 -0.04 2.70 2.67 2d3iA1 ASN 258 H 0.01 0.20 0.15 -0.55 8.53 8.35 2d3iA1 ASN 258 HA 0.02 0.09 0.39 -0.75 4.76 4.51 2d3iA1 ASN 258 HB2 0.02 0.03 0.10 -0.04 2.88 2.99 2d3iA1 ASN 258 HB3 0.01 0.04 0.16 -0.04 2.79 2.95 2d3iA1 ASN 258 HD21 0.01 0.06 0.03 -0.04 7.03 7.09 2d3iA1 ASN 258 HD22 0.01 0.01 0.08 -0.04 7.74 7.80 2d3iA1 LYS 259 H 0.02 0.11 -0.30 -0.55 8.42 7.69 2d3iA1 LYS 259 HA 0.04 0.08 0.43 -0.75 4.32 4.12 2d3iA1 LYS 259 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 2d3iA1 LYS 259 HB3 0.01 0.07 -0.02 -0.04 1.79 1.82 2d3iA1 LYS 259 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 2d3iA1 LYS 259 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 2d3iA1 LYS 259 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2d3iA1 LYS 259 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 2d3iA1 LYS 259 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 2d3iA1 LYS 259 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2d3iA1 VAL 260 H 0.04 0.42 -0.39 -0.55 8.24 7.76 2d3iA1 VAL 260 HA 0.08 0.06 0.34 -0.75 4.13 3.85 2d3iA1 VAL 260 HB 0.05 -0.00 0.01 -0.04 2.12 2.13 2d3iA1 VAL 260 HG13 0.01 0.05 0.09 -0.04 0.97 1.08 2d3iA1 VAL 260 HG23 0.03 0.03 0.01 -0.04 0.95 0.97 2d3iA1 GLU 261 H 0.08 0.30 -0.14 -0.55 8.60 8.29 2d3iA1 GLU 261 HA 0.19 0.06 0.38 -0.75 4.29 4.16 2d3iA1 GLU 261 HB2 0.09 0.04 0.11 -0.04 2.09 2.29 2d3iA1 GLU 261 HB3 0.12 0.01 -0.01 -0.04 1.99 2.07 2d3iA1 GLU 261 HG2 0.05 0.05 0.09 -0.04 2.34 2.50 2d3iA1 GLU 261 HG3 0.06 0.02 0.04 -0.04 2.34 2.42 2d3iA1 ASP 262 H 0.10 0.20 -0.18 -0.55 8.40 7.97 2d3iA1 ASP 262 HA 0.12 0.04 0.39 -0.75 4.63 4.42 2d3iA1 ASP 262 HB2 0.08 0.07 0.05 -0.04 2.71 2.86 2d3iA1 ASP 262 HB3 0.09 0.04 -0.11 -0.04 2.70 2.68 2d3iA1 ILE 263 H 0.15 0.43 -0.34 -0.55 8.25 7.95 2d3iA1 ILE 263 HA 0.21 0.03 0.38 -0.75 4.18 4.05 2d3iA1 ILE 263 HB 0.19 0.16 0.11 -0.04 1.89 2.31 2d3iA1 ILE 263 HG12 0.09 -0.09 -0.08 -0.04 1.49 1.37 2d3iA1 ILE 263 HG13 0.09 0.31 -0.00 -0.04 1.21 1.57 2d3iA1 ILE 263 HG23 0.28 -0.02 -0.20 -0.04 0.93 0.95 2d3iA1 ILE 263 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.71 2d3iA1 TRP 264 H 0.36 0.56 -0.13 -0.55 7.97 8.22 2d3iA1 TRP 264 HA 0.16 -0.01 0.36 -0.75 4.62 4.37 2d3iA1 TRP 264 HB2 0.08 0.02 0.05 -0.04 3.23 3.34 2d3iA1 TRP 264 HB3 0.07 0.13 0.16 -0.04 3.23 3.55 2d3iA1 TRP 264 HD1 0.05 0.02 -0.11 -0.04 7.22 7.14 2d3iA1 TRP 264 HE1 0.04 0.02 -0.06 -0.04 10.20 10.16 2d3iA1 TRP 264 HE3 0.12 0.01 -0.10 -0.04 7.59 7.58 2d3iA1 TRP 264 HZ2 0.05 0.05 -0.00 -0.04 7.44 7.50 2d3iA1 TRP 264 HZ3 0.10 -0.07 -0.38 -0.04 7.13 6.74 2d3iA1 TRP 264 HH2 0.06 0.24 -0.14 -0.04 7.19 7.32 2d3iA1 SER 265 H 0.16 0.62 -0.07 -0.55 8.46 8.63 2d3iA1 SER 265 HA -0.23 0.00 0.40 -0.75 4.49 3.91 2d3iA1 SER 265 HB2 0.08 0.07 0.09 -0.04 3.95 4.15 2d3iA1 SER 265 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.87 2d3iA1 PHE 266 H 0.18 0.53 -0.31 -0.55 8.34 8.18 2d3iA1 PHE 266 HA -0.05 0.04 0.38 -0.75 4.62 4.24 2d3iA1 PHE 266 HB2 0.04 0.06 0.05 -0.04 3.15 3.25 2d3iA1 PHE 266 HB3 0.07 0.11 0.12 -0.04 3.06 3.32 2d3iA1 PHE 266 HD2 0.02 0.10 -0.20 -0.04 7.28 7.16 2d3iA1 PHE 266 HE2 -0.09 0.01 -0.14 -0.04 7.38 7.11 2d3iA1 PHE 266 HZ -0.10 0.01 -0.17 -0.04 7.32 7.01 2d3iA1 LEU 267 H 0.10 0.52 -0.14 -0.55 8.37 8.30 2d3iA1 LEU 267 HA -0.14 0.01 0.31 -0.75 4.35 3.77 2d3iA1 LEU 267 HB2 -0.09 0.11 0.11 -0.04 1.64 1.73 2d3iA1 LEU 267 HB3 -0.17 -0.06 -0.13 -0.04 1.64 1.23 2d3iA1 LEU 267 HG 0.31 -0.08 -0.11 -0.04 1.64 1.72 2d3iA1 LEU 267 HD13 0.28 -0.01 -0.11 -0.04 0.93 1.05 2d3iA1 LEU 267 HD23 0.56 0.08 -0.13 -0.04 0.89 1.36 2d3iA1 SER 268 H -0.80 0.84 -0.11 -0.55 8.46 7.84 2d3iA1 SER 268 HA -0.61 -0.02 0.36 -0.75 4.49 3.48 2d3iA1 SER 268 HB2 -1.58 0.03 0.08 -0.04 3.95 2.44 2d3iA1 SER 268 HB3 -0.54 0.07 0.14 -0.04 3.93 3.56 2d3iA1 LYS 269 H -0.33 0.61 -0.17 -0.55 8.42 7.98 2d3iA1 LYS 269 HA -0.18 0.02 0.51 -0.75 4.32 3.91 2d3iA1 LYS 269 HB2 -0.19 0.17 0.17 -0.04 1.87 1.98 2d3iA1 LYS 269 HB3 -0.25 0.07 0.06 -0.04 1.79 1.63 2d3iA1 LYS 269 HG2 -0.12 -0.03 0.06 -0.04 1.46 1.33 2d3iA1 LYS 269 HG3 -0.10 -0.04 0.04 -0.04 1.46 1.32 2d3iA1 LYS 269 HD2 -0.13 0.05 -0.05 -0.04 1.69 1.51 2d3iA1 LYS 269 HD3 -0.15 -0.07 0.06 -0.04 1.68 1.48 2d3iA1 LYS 269 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.86 2d3iA1 LYS 269 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.87 2d3iA1 ALA 270 H -0.42 0.67 -0.08 -0.55 8.40 8.02 2d3iA1 ALA 270 HA -0.12 0.03 0.40 -0.75 4.34 3.90 2d3iA1 ALA 270 HB3 -0.48 0.01 0.05 -0.04 1.41 0.95 2d3iA1 GLN 271 H -0.23 0.71 -0.17 -0.55 8.47 8.24 2d3iA1 GLN 271 HA -0.16 0.03 0.40 -0.75 4.36 3.88 2d3iA1 GLN 271 HB2 0.03 -0.10 0.07 -0.04 2.15 2.11 2d3iA1 GLN 271 HB3 -0.15 -0.01 0.01 -0.04 2.02 1.83 2d3iA1 GLN 271 HG2 -0.18 0.21 0.11 -0.04 2.40 2.49 2d3iA1 GLN 271 HG3 -0.05 0.02 -0.16 -0.04 2.39 2.16 2d3iA1 GLN 271 HE21 0.18 0.33 0.08 -0.04 6.97 7.52 2d3iA1 GLN 271 HE22 -0.17 0.01 -0.00 -0.04 7.69 7.49 2d3iA1 SER 272 H -0.16 0.32 -0.36 -0.55 8.46 7.72 2d3iA1 SER 272 HA -0.08 0.02 0.53 -0.75 4.49 4.20 2d3iA1 SER 272 HB2 -0.14 0.10 0.20 -0.04 3.95 4.07 2d3iA1 SER 272 HB3 -0.10 -0.06 0.06 -0.04 3.93 3.79 2d3iA1 ASP 273 H -0.21 0.43 -0.16 -0.55 8.40 7.92 2d3iA1 ASP 273 HA -0.36 0.07 0.62 -0.75 4.63 4.21 2d3iA1 ASP 273 HB2 -0.53 0.08 0.15 -0.04 2.71 2.37 2d3iA1 ASP 273 HB3 -1.04 -0.05 0.05 -0.04 2.70 1.62 2d3iA1 PHE 274 H -0.08 0.62 0.04 -0.55 8.34 8.37 2d3iA1 PHE 274 HA -0.11 0.20 0.99 -0.75 4.62 4.95 2d3iA1 PHE 274 HB2 -0.04 -0.05 0.04 -0.04 3.15 3.06 2d3iA1 PHE 274 HB3 0.01 0.15 0.09 -0.04 3.06 3.27 2d3iA1 PHE 274 HD2 -0.01 0.16 0.05 -0.04 7.28 7.44 2d3iA1 PHE 274 HE2 -0.10 -0.03 -0.02 -0.04 7.38 7.18 2d3iA1 PHE 274 HZ -0.12 0.08 0.01 -0.04 7.32 7.25 2d3iA1 GLY 275 H -0.08 0.22 -0.38 -0.55 8.43 7.64 2d3iA1 GLY 275 HA2 -0.04 -0.07 0.38 -0.51 4.01 3.78 2d3iA1 GLY 275 HA3 0.02 0.16 0.42 -0.51 4.01 4.11 2d3iA1 VAL 276 H 0.18 0.19 0.18 -0.55 8.24 8.24 2d3iA1 VAL 276 HA 0.18 0.16 0.47 -0.75 4.13 4.19 2d3iA1 VAL 276 HB 0.15 0.03 0.23 -0.04 2.12 2.49 2d3iA1 VAL 276 HG13 0.06 -0.01 0.05 -0.04 0.97 1.03 2d3iA1 VAL 276 HG23 0.07 0.00 0.08 -0.04 0.95 1.06 2d3iA1 ASP 277 H 0.04 0.04 -0.24 -0.55 8.40 7.69 2d3iA1 ASP 277 HA 0.04 0.26 0.84 -0.75 4.63 5.01 2d3iA1 ASP 277 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 2d3iA1 ASP 277 HB3 0.01 -0.00 0.16 -0.04 2.70 2.83 2d3iA1 THR 278 H -0.00 0.38 -0.55 -0.55 8.28 7.56 2d3iA1 THR 278 HA -0.08 0.04 0.48 -0.75 4.39 4.08 2d3iA1 THR 278 HB -0.10 -0.08 -0.14 -0.04 4.32 3.95 2d3iA1 THR 278 HG23 -0.25 0.10 -0.12 -0.04 1.22 0.91 2d3iA1 LYS 279 H -0.07 0.10 0.20 -0.55 8.42 8.10 2d3iA1 LYS 279 HA -0.01 0.21 0.72 -0.75 4.32 4.49 2d3iA1 LYS 279 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.83 2d3iA1 LYS 279 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.84 2d3iA1 LYS 279 HG2 -0.02 0.04 0.00 -0.04 1.46 1.44 2d3iA1 LYS 279 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.37 2d3iA1 LYS 279 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 2d3iA1 LYS 279 HD3 0.01 0.16 -0.18 -0.04 1.68 1.63 2d3iA1 LYS 279 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 2d3iA1 LYS 279 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2d3iA1 SER 280 H -0.09 -0.00 -0.12 -0.55 8.46 7.70 2d3iA1 SER 280 HA 0.01 0.01 0.41 -0.75 4.49 4.17 2d3iA1 SER 280 HB2 -0.01 0.01 0.14 -0.04 3.95 4.06 2d3iA1 SER 280 HB3 0.03 0.21 0.08 -0.04 3.93 4.21 2d3iA1 ASP 281 H 0.08 0.06 0.16 -0.55 8.40 8.16 2d3iA1 ASP 281 HA 0.09 0.17 0.53 -0.75 4.63 4.66 2d3iA1 ASP 281 HB2 0.09 -0.05 0.10 -0.04 2.71 2.80 2d3iA1 ASP 281 HB3 0.09 0.00 0.03 -0.04 2.70 2.78 2d3iA1 PHE 282 H 0.21 -0.05 -0.11 -0.55 8.34 7.84 2d3iA1 PHE 282 HA 0.02 0.16 0.73 -0.75 4.62 4.78 2d3iA1 PHE 282 HB2 -0.10 -0.05 -0.03 -0.04 3.15 2.94 2d3iA1 PHE 282 HB3 -0.11 -0.03 0.03 -0.04 3.06 2.91 2d3iA1 PHE 282 HD2 -0.44 -0.03 -0.20 -0.04 7.28 6.56 2d3iA1 PHE 282 HE2 -0.26 -0.05 -0.14 -0.04 7.38 6.89 2d3iA1 PHE 282 HZ -0.18 -0.05 -0.14 -0.04 7.32 6.91 2d3iA1 HIS 283 H -0.49 0.23 0.04 -0.55 8.41 7.64 2d3iA1 HIS 283 HA -0.15 0.31 0.87 -0.75 4.63 4.90 2d3iA1 HIS 283 HB2 -0.21 0.14 -0.37 -0.04 3.26 2.77 2d3iA1 HIS 283 HB3 -0.12 0.01 -0.39 -0.04 3.20 2.66 2d3iA1 HIS 283 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 2d3iA1 HIS 283 HE1 -0.00 -0.02 -0.12 -0.04 7.75 7.57 2d3iA1 LEU 284 H -0.23 0.66 0.10 -0.55 8.37 8.36 2d3iA1 LEU 284 HA -0.31 0.02 0.32 -0.75 4.35 3.63 2d3iA1 LEU 284 HB2 -0.28 0.06 -0.10 -0.04 1.64 1.27 2d3iA1 LEU 284 HB3 -1.08 -0.02 -0.09 -0.04 1.64 0.41 2d3iA1 LEU 284 HG -0.95 -0.05 -0.24 -0.04 1.64 0.35 2d3iA1 LEU 284 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 2d3iA1 LEU 284 HD23 -0.64 -0.02 -0.26 -0.04 0.89 -0.08 2d3iA1 PHE 285 H -0.21 0.18 -0.27 -0.55 8.34 7.50 2d3iA1 PHE 285 HA 0.04 0.09 0.68 -0.75 4.62 4.68 2d3iA1 PHE 285 HB2 -0.01 0.01 0.09 -0.04 3.15 3.21 2d3iA1 PHE 285 HB3 0.00 0.16 -0.02 -0.04 3.06 3.16 2d3iA1 PHE 285 HD2 -0.01 0.05 -0.22 -0.04 7.28 7.06 2d3iA1 PHE 285 HE2 -0.43 -0.01 -0.22 -0.04 7.38 6.68 2d3iA1 PHE 285 HZ -0.27 -0.06 -0.23 -0.04 7.32 6.72 2d3iA1 GLY 286 H 0.09 0.14 -0.06 -0.55 8.43 8.05 2d3iA1 GLY 286 HA2 -0.00 -0.11 0.26 -0.51 4.01 3.64 2d3iA1 GLY 286 HA3 -0.01 -0.05 0.31 -0.51 4.01 3.75 2d3iA1 PRO 287 HA -0.07 0.33 0.58 -0.51 4.44 4.77 2d3iA1 PRO 287 HB2 -0.19 0.06 0.07 -0.04 2.28 2.18 2d3iA1 PRO 287 HB3 -0.44 0.07 0.14 -0.04 2.02 1.75 2d3iA1 PRO 287 HG2 -0.23 -0.02 -0.02 -0.04 2.03 1.72 2d3iA1 PRO 287 HG3 -0.56 0.03 0.05 -0.04 2.03 1.50 2d3iA1 PRO 287 HD2 -0.25 0.05 0.25 -0.04 3.68 3.69 2d3iA1 PRO 287 HD3 -0.88 0.09 0.19 -0.04 3.65 3.00 2d3iA1 PRO 288 HA -0.06 -0.06 0.50 -0.51 4.44 4.32 2d3iA1 PRO 288 HB2 -0.08 -0.02 -0.03 -0.04 2.28 2.10 2d3iA1 PRO 288 HB3 -0.07 -0.09 -0.08 -0.04 2.02 1.74 2d3iA1 PRO 288 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 2d3iA1 PRO 288 HG3 -0.04 0.01 0.06 -0.04 2.03 2.01 2d3iA1 PRO 288 HD2 -0.05 0.13 0.25 -0.04 3.68 3.97 2d3iA1 PRO 288 HD3 -0.01 0.38 0.22 -0.04 3.65 4.20 2d3iA1 GLY 289 H -0.06 0.13 0.24 -0.55 8.43 8.19 2d3iA1 GLY 289 HA2 -0.06 -0.02 0.35 -0.51 4.01 3.77 2d3iA1 GLY 289 HA3 -0.05 0.17 0.64 -0.51 4.01 4.26 2d3iA1 LYS 290 H -0.02 0.03 0.14 -0.55 8.42 8.02 2d3iA1 LYS 290 HA 0.02 0.08 0.58 -0.75 4.32 4.25 2d3iA1 LYS 290 HB2 0.01 -0.05 0.15 -0.04 1.87 1.94 2d3iA1 LYS 290 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 2d3iA1 LYS 290 HG2 0.03 0.39 0.08 -0.04 1.46 1.93 2d3iA1 LYS 290 HG3 -0.01 -0.07 -0.04 -0.04 1.46 1.29 2d3iA1 LYS 290 HD2 0.04 -0.01 0.03 -0.04 1.69 1.72 2d3iA1 LYS 290 HD3 0.03 -0.08 0.02 -0.04 1.68 1.61 2d3iA1 LYS 290 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2d3iA1 LYS 290 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2d3iA1 LYS 291 H 0.05 0.31 0.29 -0.55 8.42 8.52 2d3iA1 LYS 291 HA 0.01 -0.00 0.31 -0.75 4.32 3.88 2d3iA1 LYS 291 HB2 -0.00 -0.14 0.11 -0.04 1.87 1.80 2d3iA1 LYS 291 HB3 -0.01 0.27 0.21 -0.04 1.79 2.22 2d3iA1 LYS 291 HG2 -0.00 0.23 -0.43 -0.04 1.46 1.21 2d3iA1 LYS 291 HG3 0.00 -0.06 -0.37 -0.04 1.46 0.99 2d3iA1 LYS 291 HD2 -0.02 -0.06 -0.13 -0.04 1.69 1.44 2d3iA1 LYS 291 HD3 -0.03 0.07 -0.19 -0.04 1.68 1.49 2d3iA1 LYS 291 HE2 -0.03 0.01 -0.10 -0.04 2.99 2.84 2d3iA1 LYS 291 HE3 -0.01 -0.13 -0.23 -0.04 2.99 2.57 2d3iA1 ASP 292 H -0.01 0.14 0.12 -0.55 8.40 8.10 2d3iA1 ASP 292 HA -0.07 0.14 0.47 -0.75 4.63 4.42 2d3iA1 ASP 292 HB2 -0.02 0.06 0.16 -0.04 2.71 2.87 2d3iA1 ASP 292 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.80 2d3iA1 PRO 293 HA 0.04 0.03 0.40 -0.51 4.44 4.40 2d3iA1 PRO 293 HB2 0.08 0.10 -0.07 -0.04 2.28 2.35 2d3iA1 PRO 293 HB3 0.13 0.02 -0.04 -0.04 2.02 2.09 2d3iA1 PRO 293 HG2 -0.05 0.02 0.12 -0.04 2.03 2.07 2d3iA1 PRO 293 HG3 -0.26 0.08 0.10 -0.04 2.03 1.91 2d3iA1 PRO 293 HD2 -0.19 0.02 0.28 -0.04 3.68 3.76 2d3iA1 PRO 293 HD3 -0.40 0.23 0.26 -0.04 3.65 3.70 2d3iA1 VAL 294 H -0.01 0.05 -0.44 -0.55 8.24 7.28 2d3iA1 VAL 294 HA 0.02 0.17 0.41 -0.75 4.13 3.98 2d3iA1 VAL 294 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 2d3iA1 VAL 294 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.72 2d3iA1 VAL 294 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 2d3iA1 LEU 295 H 0.01 0.66 -0.34 -0.55 8.37 8.15 2d3iA1 LEU 295 HA 0.01 0.10 0.76 -0.75 4.35 4.47 2d3iA1 LEU 295 HB2 0.00 0.14 0.02 -0.04 1.64 1.76 2d3iA1 LEU 295 HB3 0.00 0.02 0.12 -0.04 1.64 1.74 2d3iA1 LEU 295 HG -0.00 -0.10 -0.06 -0.04 1.64 1.43 2d3iA1 LEU 295 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 2d3iA1 LEU 295 HD23 0.01 0.02 -0.08 -0.04 0.89 0.79 2d3iA1 LYS 296 H 0.03 0.37 -0.35 -0.55 8.42 7.91 2d3iA1 LYS 296 HA 0.02 0.21 0.83 -0.75 4.32 4.63 2d3iA1 LYS 296 HB2 0.05 0.10 0.11 -0.04 1.87 2.09 2d3iA1 LYS 296 HB3 0.03 -0.19 0.05 -0.04 1.79 1.64 2d3iA1 LYS 296 HG2 0.01 0.11 -0.13 -0.04 1.46 1.41 2d3iA1 LYS 296 HG3 0.02 0.07 -0.21 -0.04 1.46 1.30 2d3iA1 LYS 296 HD2 0.06 -0.11 -0.02 -0.04 1.69 1.58 2d3iA1 LYS 296 HD3 0.00 -0.16 -0.02 -0.04 1.68 1.46 2d3iA1 LYS 296 HE2 -0.00 0.26 0.02 -0.04 2.99 3.23 2d3iA1 LYS 296 HE3 0.04 0.08 -0.09 -0.04 2.99 2.97 2d3iA1 ASP 297 H 0.04 0.13 0.18 -0.55 8.40 8.20 2d3iA1 ASP 297 HA 0.10 0.07 0.43 -0.75 4.63 4.47 2d3iA1 ASP 297 HB2 0.09 0.25 -0.06 -0.04 2.71 2.94 2d3iA1 ASP 297 HB3 0.13 -0.06 0.09 -0.04 2.70 2.82 2d3iA1 LEU 298 H 0.05 0.15 -0.20 -0.55 8.37 7.82 2d3iA1 LEU 298 HA 0.04 -0.01 0.48 -0.75 4.35 4.11 2d3iA1 LEU 298 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 2d3iA1 LEU 298 HB3 0.02 -0.08 -0.07 -0.04 1.64 1.47 2d3iA1 LEU 298 HG 0.02 0.10 -0.43 -0.04 1.64 1.29 2d3iA1 LEU 298 HD13 0.01 0.01 -0.09 -0.04 0.93 0.83 2d3iA1 LEU 298 HD23 0.03 0.00 -0.27 -0.04 0.89 0.62 2d3iA1 LEU 299 H 0.02 0.08 0.12 -0.55 8.37 8.04 2d3iA1 LEU 299 HA -0.06 -0.07 0.39 -0.75 4.35 3.85 2d3iA1 LEU 299 HB2 -0.08 0.42 -0.08 -0.04 1.64 1.86 2d3iA1 LEU 299 HB3 -0.61 -0.01 -0.04 -0.04 1.64 0.95 2d3iA1 LEU 299 HG -0.41 -0.04 -0.06 -0.04 1.64 1.09 2d3iA1 LEU 299 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2d3iA1 LEU 299 HD23 -0.11 0.02 -0.17 -0.04 0.89 0.58 2d3iA1 PHE 300 H 0.12 0.89 -0.39 -0.55 8.34 8.42 2d3iA1 PHE 300 HA 0.24 0.02 0.60 -0.75 4.62 4.73 2d3iA1 PHE 300 HB2 0.29 0.24 -0.09 -0.04 3.15 3.55 2d3iA1 PHE 300 HB3 0.37 -0.08 -0.04 -0.04 3.06 3.26 2d3iA1 PHE 300 HD2 0.13 0.07 -0.11 -0.04 7.28 7.33 2d3iA1 PHE 300 HE2 0.04 -0.02 -0.15 -0.04 7.38 7.20 2d3iA1 PHE 300 HZ -0.16 -0.02 -0.15 -0.04 7.32 6.95 2d3iA1 LYS 301 H 0.30 0.07 0.04 -0.55 8.42 8.28 2d3iA1 LYS 301 HA 0.12 0.05 0.51 -0.75 4.32 4.25 2d3iA1 LYS 301 HB2 0.10 0.04 0.08 -0.04 1.87 2.06 2d3iA1 LYS 301 HB3 -0.05 -0.14 0.05 -0.04 1.79 1.61 2d3iA1 LYS 301 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 2d3iA1 LYS 301 HG3 0.09 0.07 -0.03 -0.04 1.46 1.55 2d3iA1 LYS 301 HD2 -1.41 -0.03 0.00 -0.04 1.69 0.20 2d3iA1 LYS 301 HD3 -0.32 0.03 0.01 -0.04 1.68 1.35 2d3iA1 LYS 301 HE2 -0.50 0.03 -0.05 -0.04 2.99 2.43 2d3iA1 LYS 301 HE3 -0.76 -0.04 0.01 -0.04 2.99 2.15 2d3iA1 ASP 302 H 0.04 0.06 0.22 -0.55 8.40 8.17 2d3iA1 ASP 302 HA 0.09 0.17 0.29 -0.75 4.63 4.42 2d3iA1 ASP 302 HB2 -0.03 -0.09 0.06 -0.04 2.71 2.61 2d3iA1 ASP 302 HB3 -0.02 0.13 -0.08 -0.04 2.70 2.68 2d3iA1 SER 303 H -0.06 -0.13 -0.30 -0.55 8.46 7.42 2d3iA1 SER 303 HA -0.06 0.26 0.55 -0.75 4.49 4.48 2d3iA1 SER 303 HB2 -0.19 0.02 0.09 -0.04 3.95 3.84 2d3iA1 SER 303 HB3 -0.25 -0.04 0.01 -0.04 3.93 3.61 2d3iA1 ALA 304 H -0.01 0.23 -0.50 -0.55 8.40 7.59 2d3iA1 ALA 304 HA -0.29 0.15 0.55 -0.75 4.34 3.99 2d3iA1 ALA 304 HB3 -0.42 -0.02 0.04 -0.04 1.41 0.98 2d3iA1 ILE 305 H -0.35 0.75 0.44 -0.55 8.25 8.54 2d3iA1 ILE 305 HA -0.16 0.24 0.93 -0.75 4.18 4.43 2d3iA1 ILE 305 HB -0.04 -0.02 0.13 -0.04 1.89 1.92 2d3iA1 ILE 305 HG12 -0.12 0.25 -0.08 -0.04 1.49 1.50 2d3iA1 ILE 305 HG13 -0.10 0.02 -0.29 -0.04 1.21 0.80 2d3iA1 ILE 305 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.86 2d3iA1 ILE 305 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.62 2d3iA1 MET 306 H -0.62 0.10 0.16 -0.55 8.47 7.56 2d3iA1 MET 306 HA 0.01 0.05 0.34 -0.75 4.52 4.16 2d3iA1 MET 306 HB2 0.01 0.28 0.15 -0.04 2.15 2.55 2d3iA1 MET 306 HB3 -0.06 -0.08 -0.27 -0.04 2.03 1.59 2d3iA1 MET 306 HG2 0.09 0.13 -0.25 -0.04 2.63 2.56 2d3iA1 MET 306 HG3 0.10 -0.09 0.13 -0.04 2.56 2.66 2d3iA1 MET 306 HE3 0.06 0.00 0.03 -0.04 2.10 2.15 2d3iA1 LEU 307 H 0.14 0.22 0.11 -0.55 8.37 8.29 2d3iA1 LEU 307 HA 0.09 0.23 0.78 -0.75 4.35 4.70 2d3iA1 LEU 307 HB2 0.19 0.02 -0.04 -0.04 1.64 1.77 2d3iA1 LEU 307 HB3 0.39 -0.01 -0.16 -0.04 1.64 1.81 2d3iA1 LEU 307 HG 0.14 -0.05 -0.27 -0.04 1.64 1.43 2d3iA1 LEU 307 HD13 -0.20 0.01 -0.16 -0.04 0.93 0.54 2d3iA1 LEU 307 HD23 0.17 0.00 -0.27 -0.04 0.89 0.75 2d3iA1 LYS 308 H 0.23 0.61 0.23 -0.55 8.42 8.93 2d3iA1 LYS 308 HA 0.26 0.13 0.89 -0.75 4.32 4.84 2d3iA1 LYS 308 HB2 0.12 -0.01 -0.19 -0.04 1.87 1.76 2d3iA1 LYS 308 HB3 0.22 0.01 0.02 -0.04 1.79 2.00 2d3iA1 LYS 308 HG2 0.24 0.22 -0.19 -0.04 1.46 1.68 2d3iA1 LYS 308 HG3 0.12 -0.06 0.01 -0.04 1.46 1.49 2d3iA1 LYS 308 HD2 0.03 -0.03 -0.09 -0.04 1.69 1.55 2d3iA1 LYS 308 HD3 0.05 -0.04 -0.09 -0.04 1.68 1.57 2d3iA1 LYS 308 HE2 0.20 0.02 -0.06 -0.04 2.99 3.11 2d3iA1 LYS 308 HE3 0.06 -0.09 -0.05 -0.04 2.99 2.88 2d3iA1 ARG 309 H -0.39 0.12 0.11 -0.55 8.46 7.74 2d3iA1 ARG 309 HA -0.66 0.15 0.55 -0.75 4.34 3.62 2d3iA1 ARG 309 HB2 -2.13 -0.03 0.09 -0.04 1.90 -0.21 2d3iA1 ARG 309 HB3 -0.61 -0.02 0.09 -0.04 1.80 1.21 2d3iA1 ARG 309 HG2 -0.56 -0.07 -0.09 -0.04 1.67 0.91 2d3iA1 ARG 309 HG3 -0.39 -0.00 -0.47 -0.04 1.67 0.76 2d3iA1 ARG 309 HD2 -0.32 0.08 -0.01 -0.04 3.22 2.93 2d3iA1 ARG 309 HD3 -0.55 0.23 0.20 -0.04 3.22 3.06 2d3iA1 VAL 310 H -0.28 0.62 0.15 -0.55 8.24 8.18 2d3iA1 VAL 310 HA -0.71 0.19 0.76 -0.75 4.13 3.61 2d3iA1 VAL 310 HB -0.25 0.07 -0.12 -0.04 2.12 1.78 2d3iA1 VAL 310 HG13 -0.48 0.02 -0.19 -0.04 0.97 0.29 2d3iA1 VAL 310 HG23 -0.25 -0.03 -0.41 -0.04 0.95 0.22 2d3iA1 PRO 311 HA -0.13 -0.03 0.35 -0.51 4.44 4.13 2d3iA1 PRO 311 HB2 -0.09 -0.07 0.04 -0.04 2.28 2.12 2d3iA1 PRO 311 HB3 -0.05 -0.04 -0.04 -0.04 2.02 1.84 2d3iA1 PRO 311 HG2 0.05 0.17 -0.09 -0.04 2.03 2.12 2d3iA1 PRO 311 HG3 -0.02 0.06 -0.05 -0.04 2.03 1.97 2d3iA1 PRO 311 HD2 -0.66 0.08 0.16 -0.04 3.68 3.22 2d3iA1 PRO 311 HD3 -0.37 0.34 0.22 -0.04 3.65 3.80 2d3iA1 SER 312 H -0.09 0.09 0.17 -0.55 8.46 8.08 2d3iA1 SER 312 HA -0.09 0.23 0.36 -0.75 4.49 4.24 2d3iA1 SER 312 HB2 -0.05 0.03 0.07 -0.04 3.95 3.96 2d3iA1 SER 312 HB3 -0.06 0.03 0.13 -0.04 3.93 3.99 2d3iA1 LEU 313 H -0.06 0.01 -0.39 -0.55 8.37 7.38 2d3iA1 LEU 313 HA -0.04 0.11 0.47 -0.75 4.35 4.14 2d3iA1 LEU 313 HB2 -0.04 -0.11 -0.06 -0.04 1.64 1.40 2d3iA1 LEU 313 HB3 -0.03 0.05 -0.13 -0.04 1.64 1.48 2d3iA1 LEU 313 HG -0.03 0.04 0.01 -0.04 1.64 1.62 2d3iA1 LEU 313 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.87 2d3iA1 LEU 313 HD23 -0.03 -0.05 -0.13 -0.04 0.89 0.64 2d3iA1 MET 314 H -0.07 0.49 -0.35 -0.55 8.47 7.99 2d3iA1 MET 314 HA -0.02 -0.09 0.41 -0.75 4.52 4.08 2d3iA1 MET 314 HB2 -0.10 -0.03 0.03 -0.04 2.15 2.01 2d3iA1 MET 314 HB3 -0.11 0.17 -0.02 -0.04 2.03 2.02 2d3iA1 MET 314 HG2 0.03 0.01 -0.11 -0.04 2.63 2.52 2d3iA1 MET 314 HG3 0.07 0.06 -0.12 -0.04 2.56 2.52 2d3iA1 MET 314 HE3 0.01 0.05 -0.02 -0.04 2.10 2.10 2d3iA1 ASP 315 H 0.01 0.03 0.23 -0.55 8.40 8.12 2d3iA1 ASP 315 HA -0.02 0.31 0.77 -0.75 4.63 4.93 2d3iA1 ASP 315 HB2 -0.02 0.02 0.18 -0.04 2.71 2.84 2d3iA1 ASP 315 HB3 -0.03 0.15 0.00 -0.04 2.70 2.79 2d3iA1 SER 316 H 0.01 0.33 0.16 -0.55 8.46 8.41 2d3iA1 SER 316 HA 0.13 0.07 0.33 -0.75 4.49 4.26 2d3iA1 SER 316 HB2 0.14 -0.00 -0.10 -0.04 3.95 3.94 2d3iA1 SER 316 HB3 0.04 0.15 0.12 -0.04 3.93 4.19 2d3iA1 GLN 317 H -0.03 0.10 -0.21 -0.55 8.47 7.79 2d3iA1 GLN 317 HA -0.25 0.11 0.40 -0.75 4.36 3.87 2d3iA1 GLN 317 HB2 -0.38 0.04 0.05 -0.04 2.15 1.82 2d3iA1 GLN 317 HB3 -0.21 -0.06 0.04 -0.04 2.02 1.75 2d3iA1 GLN 317 HG2 -0.41 0.01 -0.22 -0.04 2.40 1.74 2d3iA1 GLN 317 HG3 -1.82 0.02 -0.02 -0.04 2.39 0.53 2d3iA1 GLN 317 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.84 2d3iA1 GLN 317 HE22 -0.27 0.07 -0.02 -0.04 7.69 7.43 2d3iA1 LEU 318 H -0.02 0.06 -0.15 -0.55 8.37 7.72 2d3iA1 LEU 318 HA 0.01 0.09 0.41 -0.75 4.35 4.11 2d3iA1 LEU 318 HB2 0.03 -0.11 0.15 -0.04 1.64 1.67 2d3iA1 LEU 318 HB3 0.04 0.07 -0.03 -0.04 1.64 1.67 2d3iA1 LEU 318 HG -0.04 -0.06 0.00 -0.04 1.64 1.51 2d3iA1 LEU 318 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 2d3iA1 LEU 318 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2d3iA1 TYR 319 H 0.20 0.43 -0.19 -0.55 8.29 8.18 2d3iA1 TYR 319 HA 0.11 0.07 0.35 -0.75 4.56 4.33 2d3iA1 TYR 319 HB2 0.04 0.04 -0.03 -0.04 3.06 3.06 2d3iA1 TYR 319 HB3 0.10 0.04 0.05 -0.04 2.98 3.13 2d3iA1 TYR 319 HD2 0.11 0.00 -0.13 -0.04 7.15 7.09 2d3iA1 TYR 319 HE2 0.25 -0.00 -0.10 -0.04 6.85 6.96 2d3iA1 LEU 320 H 0.26 0.37 -0.26 -0.55 8.37 8.19 2d3iA1 LEU 320 HA 0.12 0.01 0.60 -0.75 4.35 4.33 2d3iA1 LEU 320 HB2 0.38 0.13 0.10 -0.04 1.64 2.20 2d3iA1 LEU 320 HB3 0.43 -0.15 0.04 -0.04 1.64 1.92 2d3iA1 LEU 320 HG 0.44 0.19 0.04 -0.04 1.64 2.27 2d3iA1 LEU 320 HD13 0.36 -0.03 -0.05 -0.04 0.93 1.18 2d3iA1 LEU 320 HD23 0.46 -0.03 -0.01 -0.04 0.89 1.27 2d3iA1 GLY 321 H 0.12 0.27 -0.29 -0.55 8.43 7.97 2d3iA1 GLY 321 HA2 0.10 0.11 0.40 -0.51 4.01 4.11 2d3iA1 GLY 321 HA3 0.11 0.10 0.66 -0.51 4.01 4.36 2d3iA1 PHE 322 H 0.23 0.23 0.19 -0.55 8.34 8.43 2d3iA1 PHE 322 HA 0.09 0.10 0.39 -0.75 4.62 4.44 2d3iA1 PHE 322 HB2 0.01 0.32 0.23 -0.04 3.15 3.67 2d3iA1 PHE 322 HB3 0.03 -0.09 0.19 -0.04 3.06 3.14 2d3iA1 PHE 322 HD2 0.03 0.03 -0.10 -0.04 7.28 7.20 2d3iA1 PHE 322 HE2 0.03 0.04 -0.01 -0.04 7.38 7.40 2d3iA1 PHE 322 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 2d3iA1 GLU 323 H 0.20 0.11 -0.05 -0.55 8.60 8.32 2d3iA1 GLU 323 HA -0.04 0.12 0.44 -0.75 4.29 4.05 2d3iA1 GLU 323 HB2 0.10 -0.01 0.14 -0.04 2.09 2.27 2d3iA1 GLU 323 HB3 0.06 0.04 0.00 -0.04 1.99 2.05 2d3iA1 GLU 323 HG2 0.20 -0.03 0.09 -0.04 2.34 2.56 2d3iA1 GLU 323 HG3 0.09 0.04 0.06 -0.04 2.34 2.48 2d3iA1 TYR 324 H 0.18 0.19 -0.09 -0.55 8.29 8.02 2d3iA1 TYR 324 HA -0.04 0.04 0.45 -0.75 4.56 4.25 2d3iA1 TYR 324 HB2 -0.00 0.01 0.16 -0.04 3.06 3.18 2d3iA1 TYR 324 HB3 0.04 0.28 0.11 -0.04 2.98 3.37 2d3iA1 TYR 324 HD2 0.01 0.09 0.02 -0.04 7.15 7.23 2d3iA1 TYR 324 HE2 0.02 -0.06 -0.15 -0.04 6.85 6.62 2d3iA1 TYR 325 H 0.17 0.69 -0.18 -0.55 8.29 8.43 2d3iA1 TYR 325 HA -0.18 -0.06 0.34 -0.75 4.56 3.91 2d3iA1 TYR 325 HB2 0.05 0.11 0.05 -0.04 3.06 3.23 2d3iA1 TYR 325 HB3 -0.06 0.09 0.05 -0.04 2.98 3.01 2d3iA1 TYR 325 HD2 0.10 0.05 -0.10 -0.04 7.15 7.16 2d3iA1 TYR 325 HE2 0.07 0.00 -0.08 -0.04 6.85 6.80 2d3iA1 SER 326 H -0.17 0.59 -0.25 -0.55 8.46 8.09 2d3iA1 SER 326 HA -0.15 -0.01 0.41 -0.75 4.49 3.99 2d3iA1 SER 326 HB2 -0.35 0.08 0.16 -0.04 3.95 3.81 2d3iA1 SER 326 HB3 -0.27 -0.07 0.04 -0.04 3.93 3.59 2d3iA1 ALA 327 H -0.14 0.47 -0.19 -0.55 8.40 8.00 2d3iA1 ALA 327 HA -0.08 0.04 0.46 -0.75 4.34 4.01 2d3iA1 ALA 327 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 2d3iA1 ILE 328 H -0.42 0.56 -0.09 -0.55 8.25 7.74 2d3iA1 ILE 328 HA -0.36 -0.03 0.36 -0.75 4.18 3.40 2d3iA1 ILE 328 HB -0.99 0.15 0.13 -0.04 1.89 1.14 2d3iA1 ILE 328 HG12 -0.60 -0.11 0.01 -0.04 1.49 0.74 2d3iA1 ILE 328 HG13 -0.93 0.22 0.05 -0.04 1.21 0.51 2d3iA1 ILE 328 HG23 -1.24 -0.02 -0.12 -0.04 0.93 -0.50 2d3iA1 ILE 328 HD13 -0.91 -0.03 -0.05 -0.04 0.88 -0.15 2d3iA1 GLN 329 H -0.37 0.54 -0.13 -0.55 8.47 7.96 2d3iA1 GLN 329 HA -0.11 -0.01 0.36 -0.75 4.36 3.85 2d3iA1 GLN 329 HB2 -0.11 0.12 0.15 -0.04 2.15 2.26 2d3iA1 GLN 329 HB3 -0.02 -0.05 -0.02 -0.04 2.02 1.89 2d3iA1 GLN 329 HG2 -0.42 0.09 0.06 -0.04 2.40 2.09 2d3iA1 GLN 329 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 2d3iA1 GLN 329 HE21 0.13 -0.03 -0.02 -0.04 6.97 7.01 2d3iA1 GLN 329 HE22 0.23 0.01 -0.03 -0.04 7.69 7.85 2d3iA1 SER 330 H -0.08 0.60 -0.21 -0.55 8.46 8.23 2d3iA1 SER 330 HA 0.06 -0.02 0.39 -0.75 4.49 4.16 2d3iA1 SER 330 HB2 0.10 -0.03 0.06 -0.04 3.95 4.04 2d3iA1 SER 330 HB3 0.01 0.08 0.14 -0.04 3.93 4.12 2d3iA1 MET 331 H -0.05 0.42 -0.39 -0.55 8.47 7.90 2d3iA1 MET 331 HA 0.10 0.09 0.51 -0.75 4.52 4.46 2d3iA1 MET 331 HB2 -0.15 0.14 0.11 -0.04 2.15 2.21 2d3iA1 MET 331 HB3 -0.29 -0.16 0.16 -0.04 2.03 1.70 2d3iA1 MET 331 HG2 -0.46 0.00 -0.04 -0.04 2.63 2.09 2d3iA1 MET 331 HG3 -0.15 0.18 0.02 -0.04 2.56 2.57 2d3iA1 MET 331 HE3 -0.14 0.04 -0.05 -0.04 2.10 1.91 2d3iA1 ARG 332 H 0.10 0.42 -0.63 -0.55 8.46 7.80 2d3iA1 ARG 332 HA 0.14 0.06 0.86 -0.75 4.34 4.65 2d3iA1 ARG 332 HB2 0.05 0.11 0.06 -0.04 1.90 2.08 2d3iA1 ARG 332 HB3 0.07 -0.11 0.15 -0.04 1.80 1.88 2d3iA1 ARG 332 HG2 0.02 -0.07 -0.12 -0.04 1.67 1.47 2d3iA1 ARG 332 HG3 -0.05 0.22 -0.24 -0.04 1.67 1.56 2d3iA1 ARG 332 HD2 -0.05 -0.07 -0.12 -0.04 3.22 2.94 2d3iA1 ARG 332 HD3 0.06 -0.00 -0.08 -0.04 3.22 3.16 2d3iA1 LYS 333 H 0.17 0.29 0.02 -0.55 8.42 8.34 2d3iA1 LYS 333 HA 0.06 0.13 0.90 -0.75 4.32 4.65 2d3iA1 LYS 333 HB2 0.06 0.10 0.12 -0.04 1.87 2.10 2d3iA1 LYS 333 HB3 0.03 -0.13 0.21 -0.04 1.79 1.86 2d3iA1 LYS 333 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.41 2d3iA1 LYS 333 HG3 0.05 -0.00 -0.31 -0.04 1.46 1.16 2d3iA1 LYS 333 HD2 0.04 -0.06 -0.10 -0.04 1.69 1.53 2d3iA1 LYS 333 HD3 0.03 0.06 -0.42 -0.04 1.68 1.31 2d3iA1 LYS 333 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 2d3iA1 LYS 333 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.93 2d3iA1 ASP 334 H -0.00 0.14 0.16 -0.55 8.40 8.16 2d3iA1 ASP 334 HA -0.15 0.05 1.21 -0.75 4.63 4.99 2d3iA1 ASP 334 HB2 -0.04 0.05 0.01 -0.04 2.71 2.69 2d3iA1 ASP 334 HB3 -0.06 0.09 0.07 -0.04 2.70 2.76 2d3iA1 GLN 335 H -0.12 0.03 0.05 -0.55 8.47 7.89 2d3iA1 GLN 335 HA -0.09 0.03 0.19 -0.75 4.36 3.73 2d3iA1 GLN 335 HB2 -0.04 0.03 0.09 -0.04 2.15 2.19 2d3iA1 GLN 335 HB3 -0.04 -0.06 -0.03 -0.04 2.02 1.84 2d3iA1 GLN 335 HG2 -0.02 -0.10 -0.29 -0.04 2.40 1.94 2d3iA1 GLN 335 HG3 -0.02 0.21 0.26 -0.04 2.39 2.79 2d3iA1 GLN 335 HE21 0.00 -0.01 0.08 -0.04 6.97 7.01 2d3iA1 GLN 335 HE22 0.00 0.02 0.06 -0.04 7.69 7.73 2d3iA1 GLU 342 HA 0.01 -0.01 0.24 -0.75 4.29 3.79 2d3iA1 GLU 342 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2d3iA1 GLU 342 HB3 0.01 -0.08 0.10 -0.04 1.99 1.98 2d3iA1 GLU 342 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 2d3iA1 GLU 342 HG3 0.01 0.01 -0.28 -0.04 2.34 2.03 2d3iA1 ASN 343 H 0.00 0.16 0.08 -0.55 8.53 8.22 2d3iA1 ASN 343 HA 0.01 0.13 0.74 -0.75 4.76 4.89 2d3iA1 ASN 343 HB2 0.00 -0.00 0.08 -0.04 2.88 2.92 2d3iA1 ASN 343 HB3 0.00 0.00 0.16 -0.04 2.79 2.91 2d3iA1 ASN 343 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2d3iA1 ASN 343 HD22 0.01 0.00 -0.00 -0.04 7.74 7.70 2d3iA1 ARG 344 H -0.00 0.24 -0.30 -0.55 8.46 7.84 2d3iA1 ARG 344 HA -0.03 0.33 0.95 -0.75 4.34 4.84 2d3iA1 ARG 344 HB2 -0.02 -0.04 -0.06 -0.04 1.90 1.74 2d3iA1 ARG 344 HB3 -0.04 0.07 -0.17 -0.04 1.80 1.62 2d3iA1 ARG 344 HG2 -0.03 0.17 -0.18 -0.04 1.67 1.59 2d3iA1 ARG 344 HG3 -0.01 -0.18 -0.46 -0.04 1.67 0.98 2d3iA1 ARG 344 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2d3iA1 ARG 344 HD3 -0.02 0.04 -0.09 -0.04 3.22 3.11 2d3iA1 ILE 345 H -0.05 0.79 0.34 -0.55 8.25 8.78 2d3iA1 ILE 345 HA 0.01 0.13 0.70 -0.75 4.18 4.27 2d3iA1 ILE 345 HB -0.02 -0.02 0.12 -0.04 1.89 1.93 2d3iA1 ILE 345 HG12 0.07 0.00 -0.16 -0.04 1.49 1.35 2d3iA1 ILE 345 HG13 0.02 0.13 -0.09 -0.04 1.21 1.22 2d3iA1 ILE 345 HG23 0.24 -0.03 -0.28 -0.04 0.93 0.81 2d3iA1 ILE 345 HD13 0.14 -0.04 -0.17 -0.04 0.88 0.77 2d3iA1 GLN 346 H -0.01 0.19 0.08 -0.55 8.47 8.19 2d3iA1 GLN 346 HA 0.01 0.14 0.64 -0.75 4.36 4.39 2d3iA1 GLN 346 HB2 -0.01 0.13 -0.02 -0.04 2.15 2.21 2d3iA1 GLN 346 HB3 -0.03 -0.23 0.18 -0.04 2.02 1.89 2d3iA1 GLN 346 HG2 -0.01 0.30 0.03 -0.04 2.40 2.67 2d3iA1 GLN 346 HG3 -0.01 -0.09 -0.12 -0.04 2.39 2.12 2d3iA1 GLN 346 HE21 0.00 -0.01 -0.31 -0.04 6.97 6.62 2d3iA1 GLN 346 HE22 0.01 -0.04 -0.44 -0.04 7.69 7.18 2d3iA1 TRP 347 H 0.16 0.73 0.22 -0.55 7.97 8.53 2d3iA1 TRP 347 HA -0.04 0.11 0.73 -0.75 4.62 4.66 2d3iA1 TRP 347 HB2 -0.17 0.04 0.01 -0.04 3.23 3.07 2d3iA1 TRP 347 HB3 -0.04 -0.01 0.02 -0.04 3.23 3.15 2d3iA1 TRP 347 HD1 0.05 -0.03 -0.35 -0.04 7.22 6.85 2d3iA1 TRP 347 HE1 -0.08 -0.06 0.07 -0.04 10.20 10.08 2d3iA1 TRP 347 HE3 -0.06 0.02 -0.18 -0.04 7.59 7.33 2d3iA1 TRP 347 HZ2 -0.29 -0.03 -0.10 -0.04 7.44 6.98 2d3iA1 TRP 347 HZ3 0.21 0.04 -0.15 -0.04 7.13 7.19 2d3iA1 TRP 347 HH2 0.36 -0.03 -0.16 -0.04 7.19 7.32 2d3iA1 CYS 348 H -0.60 0.50 0.35 -0.55 8.50 8.21 2d3iA1 CYS 348 HA 0.01 0.23 0.96 -0.75 4.58 5.03 2d3iA1 CYS 348 HB2 -0.16 0.04 -0.02 -0.04 2.97 2.79 2d3iA1 CYS 348 HB3 -0.20 -0.05 0.13 -0.04 2.97 2.80 2d3iA1 ALA 349 H 0.09 0.78 0.32 -0.55 8.40 9.03 2d3iA1 ALA 349 HA 0.18 0.08 0.84 -0.75 4.34 4.68 2d3iA1 ALA 349 HB3 0.13 -0.01 -0.25 -0.04 1.41 1.24 2d3iA1 VAL 350 H 0.06 0.14 0.13 -0.55 8.24 8.02 2d3iA1 VAL 350 HA -0.05 0.21 0.73 -0.75 4.13 4.27 2d3iA1 VAL 350 HB -0.02 -0.05 0.19 -0.04 2.12 2.19 2d3iA1 VAL 350 HG13 -0.15 -0.03 -0.23 -0.04 0.97 0.52 2d3iA1 VAL 350 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 2d3iA1 GLY 351 H -0.11 0.55 0.25 -0.55 8.43 8.58 2d3iA1 GLY 351 HA2 -0.37 0.10 0.41 -0.51 4.01 3.65 2d3iA1 GLY 351 HA3 -0.26 -0.01 0.67 -0.51 4.01 3.90 2d3iA1 LYS 352 H 0.81 0.19 0.14 -0.55 8.42 9.00 2d3iA1 LYS 352 HA 0.10 0.14 0.39 -0.75 4.32 4.19 2d3iA1 LYS 352 HB2 0.11 -0.01 0.09 -0.04 1.87 2.03 2d3iA1 LYS 352 HB3 0.06 0.09 -0.00 -0.04 1.79 1.90 2d3iA1 LYS 352 HG2 0.08 0.06 0.01 -0.04 1.46 1.57 2d3iA1 LYS 352 HG3 0.27 -0.09 0.06 -0.04 1.46 1.67 2d3iA1 LYS 352 HD2 -0.18 0.01 0.01 -0.04 1.69 1.49 2d3iA1 LYS 352 HD3 -0.02 0.06 -0.00 -0.04 1.68 1.67 2d3iA1 LYS 352 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 2d3iA1 LYS 352 HE3 -0.06 0.07 -0.00 -0.04 2.99 2.96 2d3iA1 ASP 353 H 0.16 0.06 -0.10 -0.55 8.40 7.97 2d3iA1 ASP 353 HA 0.07 0.16 0.43 -0.75 4.63 4.54 2d3iA1 ASP 353 HB2 0.10 -0.08 0.07 -0.04 2.71 2.77 2d3iA1 ASP 353 HB3 0.08 0.05 -0.00 -0.04 2.70 2.79 2d3iA1 GLU 354 H 0.07 0.15 -0.22 -0.55 8.60 8.06 2d3iA1 GLU 354 HA 0.09 0.06 0.35 -0.75 4.29 4.04 2d3iA1 GLU 354 HB2 0.07 0.13 -0.14 -0.04 2.09 2.10 2d3iA1 GLU 354 HB3 0.11 0.00 0.02 -0.04 1.99 2.09 2d3iA1 GLU 354 HG2 0.10 -0.06 0.09 -0.04 2.34 2.43 2d3iA1 GLU 354 HG3 0.06 0.20 0.18 -0.04 2.34 2.74 2d3iA1 LYS 355 H 0.07 0.37 -0.45 -0.55 8.42 7.85 2d3iA1 LYS 355 HA 0.08 0.03 0.29 -0.75 4.32 3.97 2d3iA1 LYS 355 HB2 0.05 0.02 -0.03 -0.04 1.87 1.87 2d3iA1 LYS 355 HB3 0.05 0.08 0.05 -0.04 1.79 1.93 2d3iA1 LYS 355 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.35 2d3iA1 LYS 355 HG3 0.03 0.04 -0.22 -0.04 1.46 1.27 2d3iA1 LYS 355 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.62 2d3iA1 LYS 355 HD3 0.05 -0.02 -0.22 -0.04 1.68 1.45 2d3iA1 LYS 355 HE2 0.03 0.06 -0.32 -0.04 2.99 2.72 2d3iA1 LYS 355 HE3 0.02 -0.05 -0.17 -0.04 2.99 2.75 2d3iA1 SER 356 H 0.06 0.41 -0.31 -0.55 8.46 8.08 2d3iA1 SER 356 HA 0.03 0.06 0.46 -0.75 4.49 4.29 2d3iA1 SER 356 HB2 0.04 0.04 0.11 -0.04 3.95 4.09 2d3iA1 SER 356 HB3 0.05 0.06 0.17 -0.04 3.93 4.17 2d3iA1 LYS 357 H 0.07 0.46 -0.05 -0.55 8.42 8.36 2d3iA1 LYS 357 HA 0.11 0.07 0.40 -0.75 4.32 4.15 2d3iA1 LYS 357 HB2 0.09 -0.04 0.10 -0.04 1.87 1.98 2d3iA1 LYS 357 HB3 0.10 0.00 0.08 -0.04 1.79 1.93 2d3iA1 LYS 357 HG2 0.23 -0.02 -0.22 -0.04 1.46 1.41 2d3iA1 LYS 357 HG3 0.25 0.02 0.04 -0.04 1.46 1.73 2d3iA1 LYS 357 HD2 0.03 -0.09 0.05 -0.04 1.69 1.64 2d3iA1 LYS 357 HD3 0.06 -0.11 -0.13 -0.04 1.68 1.46 2d3iA1 LYS 357 HE2 -0.08 -0.11 -0.00 -0.04 2.99 2.75 2d3iA1 LYS 357 HE3 -0.25 0.07 0.06 -0.04 2.99 2.83 2d3iA1 CYS 358 H 0.10 0.57 -0.28 -0.55 8.50 8.34 2d3iA1 CYS 358 HA 0.23 0.04 0.34 -0.75 4.58 4.43 2d3iA1 CYS 358 HB2 0.16 -0.00 -0.02 -0.04 2.97 3.07 2d3iA1 CYS 358 HB3 0.10 0.06 0.01 -0.04 2.97 3.09 2d3iA1 ASP 359 H 0.03 0.61 -0.19 -0.55 8.40 8.30 2d3iA1 ASP 359 HA -0.02 0.00 0.38 -0.75 4.63 4.24 2d3iA1 ASP 359 HB2 0.00 0.10 0.18 -0.04 2.71 2.95 2d3iA1 ASP 359 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 2d3iA1 ARG 360 H -0.04 0.48 -0.33 -0.55 8.46 8.03 2d3iA1 ARG 360 HA -0.11 0.02 0.43 -0.75 4.34 3.92 2d3iA1 ARG 360 HB2 -0.03 0.01 0.11 -0.04 1.90 1.94 2d3iA1 ARG 360 HB3 -0.11 0.16 0.15 -0.04 1.80 1.96 2d3iA1 ARG 360 HG2 0.04 -0.02 0.02 -0.04 1.67 1.66 2d3iA1 ARG 360 HG3 -0.23 0.01 -0.12 -0.04 1.67 1.28 2d3iA1 ARG 360 HD2 -0.12 -0.05 0.09 -0.04 3.22 3.09 2d3iA1 ARG 360 HD3 -0.06 -0.04 0.08 -0.04 3.22 3.16 2d3iA1 TRP 361 H -0.19 0.41 -0.25 -0.55 7.97 7.40 2d3iA1 TRP 361 HA -1.35 0.01 0.33 -0.75 4.62 2.85 2d3iA1 TRP 361 HB2 -0.61 0.06 0.05 -0.04 3.23 2.69 2d3iA1 TRP 361 HB3 -0.33 0.15 0.07 -0.04 3.23 3.07 2d3iA1 TRP 361 HD1 -0.55 -0.02 -0.00 -0.04 7.22 6.60 2d3iA1 TRP 361 HE1 0.17 -0.00 -0.09 -0.04 10.20 10.23 2d3iA1 TRP 361 HE3 -0.36 -0.01 -0.10 -0.04 7.59 7.08 2d3iA1 TRP 361 HZ2 -0.02 -0.01 -0.10 -0.04 7.44 7.26 2d3iA1 TRP 361 HZ3 -1.74 -0.06 -0.11 -0.04 7.13 5.18 2d3iA1 TRP 361 HH2 -0.61 -0.04 -0.12 -0.04 7.19 6.38 2d3iA1 SER 362 H -0.10 0.54 -0.27 -0.55 8.46 8.08 2d3iA1 SER 362 HA -0.23 0.04 0.40 -0.75 4.49 3.95 2d3iA1 SER 362 HB2 -0.10 -0.05 0.02 -0.04 3.95 3.78 2d3iA1 SER 362 HB3 -0.08 0.14 0.16 -0.04 3.93 4.11 2d3iA1 VAL 363 H -0.11 0.44 -0.23 -0.55 8.24 7.78 2d3iA1 VAL 363 HA -0.05 0.02 0.41 -0.75 4.13 3.76 2d3iA1 VAL 363 HB -0.09 0.14 0.17 -0.04 2.12 2.30 2d3iA1 VAL 363 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 2d3iA1 VAL 363 HG23 -0.05 0.09 0.07 -0.04 0.95 1.02 2d3iA1 VAL 364 H -0.19 0.52 -0.06 -0.55 8.24 7.96 2d3iA1 VAL 364 HA 0.01 0.09 0.51 -0.75 4.13 3.99 2d3iA1 VAL 364 HB -0.03 -0.03 0.04 -0.04 2.12 2.05 2d3iA1 VAL 364 HG13 -0.11 0.04 -0.03 -0.04 0.97 0.83 2d3iA1 VAL 364 HG23 -0.73 0.02 -0.09 -0.04 0.95 0.10 2d3iA1 SER 365 H -0.05 0.40 -0.39 -0.55 8.46 7.87 2d3iA1 SER 365 HA 0.29 0.12 0.63 -0.75 4.49 4.78 2d3iA1 SER 365 HB2 0.03 -0.06 0.11 -0.04 3.95 3.98 2d3iA1 SER 365 HB3 -0.00 0.13 0.06 -0.04 3.93 4.08 2d3iA1 ASN 366 H 0.01 0.29 -0.61 -0.55 8.53 7.67 2d3iA1 ASN 366 HA -0.00 0.11 0.33 -0.75 4.76 4.45 2d3iA1 ASN 366 HB2 0.03 0.15 -0.13 -0.04 2.88 2.89 2d3iA1 ASN 366 HB3 0.01 -0.06 0.20 -0.04 2.79 2.90 2d3iA1 ASN 366 HD21 0.07 -0.02 -0.06 -0.04 7.03 6.97 2d3iA1 ASN 366 HD22 0.07 0.01 -0.23 -0.04 7.74 7.54 2d3iA1 GLY 367 H -0.06 0.36 -0.24 -0.55 8.43 7.95 2d3iA1 GLY 367 HA2 -0.07 0.05 0.29 -0.51 4.01 3.77 2d3iA1 GLY 367 HA3 -0.04 0.15 0.74 -0.51 4.01 4.36 2d3iA1 ASP 368 H -0.05 0.47 -0.23 -0.55 8.40 8.05 2d3iA1 ASP 368 HA -0.04 0.09 0.39 -0.75 4.63 4.32 2d3iA1 ASP 368 HB2 -0.04 -0.06 0.07 -0.04 2.71 2.64 2d3iA1 ASP 368 HB3 -0.02 -0.01 0.15 -0.04 2.70 2.77 2d3iA1 VAL 369 H -0.21 0.08 -0.47 -0.55 8.24 7.09 2d3iA1 VAL 369 HA -0.24 0.19 0.96 -0.75 4.13 4.29 2d3iA1 VAL 369 HB -0.84 -0.03 -0.12 -0.04 2.12 1.10 2d3iA1 VAL 369 HG13 -0.78 -0.02 -0.19 -0.04 0.97 -0.05 2d3iA1 VAL 369 HG23 -1.05 -0.02 -0.18 -0.04 0.95 -0.34 2d3iA1 GLU 370 H -0.09 0.77 0.35 -0.55 8.60 9.08 2d3iA1 GLU 370 HA -0.07 0.15 0.81 -0.75 4.29 4.43 2d3iA1 GLU 370 HB2 -0.02 -0.05 -0.05 -0.04 2.09 1.93 2d3iA1 GLU 370 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 2d3iA1 GLU 370 HG2 -0.05 0.05 -0.35 -0.04 2.34 1.94 2d3iA1 GLU 370 HG3 -0.02 -0.01 -0.14 -0.04 2.34 2.13 2d3iA1 CYS 371 H -0.01 0.22 0.15 -0.55 8.50 8.32 2d3iA1 CYS 371 HA 0.09 0.31 1.09 -0.75 4.58 5.31 2d3iA1 CYS 371 HB2 0.03 -0.01 -0.06 -0.04 2.97 2.89 2d3iA1 CYS 371 HB3 0.08 -0.05 -0.11 -0.04 2.97 2.85 2d3iA1 THR 372 H 0.07 0.53 0.32 -0.55 8.28 8.65 2d3iA1 THR 372 HA 0.01 0.16 0.88 -0.75 4.39 4.70 2d3iA1 THR 372 HB -0.00 -0.07 0.01 -0.04 4.32 4.22 2d3iA1 THR 372 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 2d3iA1 VAL 373 H 0.01 0.20 0.15 -0.55 8.24 8.05 2d3iA1 VAL 373 HA 0.02 0.31 1.04 -0.75 4.13 4.74 2d3iA1 VAL 373 HB 0.01 -0.00 -0.06 -0.04 2.12 2.02 2d3iA1 VAL 373 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2d3iA1 VAL 373 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 2d3iA1 VAL 374 H -0.02 0.46 0.37 -0.55 8.24 8.49 2d3iA1 VAL 374 HA -0.03 0.19 0.66 -0.75 4.13 4.20 2d3iA1 VAL 374 HB -0.05 -0.13 0.08 -0.04 2.12 1.98 2d3iA1 VAL 374 HG13 -0.03 0.04 -0.40 -0.04 0.97 0.53 2d3iA1 VAL 374 HG23 -0.05 -0.00 -0.32 -0.04 0.95 0.55 2d3iA1 ASP 375 H -0.06 0.17 0.16 -0.55 8.40 8.13 2d3iA1 ASP 375 HA -0.14 0.10 0.73 -0.75 4.63 4.57 2d3iA1 ASP 375 HB2 -0.06 0.00 0.11 -0.04 2.71 2.71 2d3iA1 ASP 375 HB3 -0.09 0.00 0.03 -0.04 2.70 2.61 2d3iA1 GLU 376 H -0.07 0.11 0.09 -0.55 8.60 8.18 2d3iA1 GLU 376 HA -0.12 0.37 0.99 -0.75 4.29 4.77 2d3iA1 GLU 376 HB2 -0.06 -0.05 0.04 -0.04 2.09 1.98 2d3iA1 GLU 376 HB3 -0.06 -0.03 0.13 -0.04 1.99 1.98 2d3iA1 GLU 376 HG2 -0.10 0.04 -0.06 -0.04 2.34 2.18 2d3iA1 GLU 376 HG3 -0.08 -0.08 -0.35 -0.04 2.34 1.78 2d3iA1 THR 377 H -0.05 0.33 0.20 -0.55 8.28 8.21 2d3iA1 THR 377 HA -0.03 0.11 0.34 -0.75 4.39 4.06 2d3iA1 THR 377 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 2d3iA1 THR 377 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.14 2d3iA1 LYS 378 H -0.04 0.12 -0.16 -0.55 8.42 7.79 2d3iA1 LYS 378 HA -0.04 0.09 0.32 -0.75 4.32 3.94 2d3iA1 LYS 378 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 2d3iA1 LYS 378 HB3 -0.04 0.01 0.09 -0.04 1.79 1.81 2d3iA1 LYS 378 HG2 -0.05 -0.08 -0.06 -0.04 1.46 1.23 2d3iA1 LYS 378 HG3 -0.04 0.11 -0.45 -0.04 1.46 1.03 2d3iA1 LYS 378 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.54 2d3iA1 LYS 378 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 2d3iA1 LYS 378 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2d3iA1 LYS 378 HE3 -0.04 0.05 -0.09 -0.04 2.99 2.88 2d3iA1 ASP 379 H -0.05 0.32 -0.50 -0.55 8.40 7.63 2d3iA1 ASP 379 HA -0.04 0.11 0.45 -0.75 4.63 4.39 2d3iA1 ASP 379 HB2 -0.05 0.15 0.08 -0.04 2.71 2.85 2d3iA1 ASP 379 HB3 -0.04 0.07 0.04 -0.04 2.70 2.73 2d3iA1 CYS 380 H -0.05 0.38 -0.22 -0.55 8.50 8.06 2d3iA1 CYS 380 HA -0.07 0.08 0.36 -0.75 4.58 4.18 2d3iA1 CYS 380 HB2 -0.07 0.20 0.12 -0.04 2.97 3.18 2d3iA1 CYS 380 HB3 -0.12 0.03 -0.12 -0.04 2.97 2.72 2d3iA1 ILE 381 H -0.06 0.24 -0.22 -0.55 8.25 7.66 2d3iA1 ILE 381 HA -0.09 0.07 0.26 -0.75 4.18 3.67 2d3iA1 ILE 381 HB -0.05 0.10 0.09 -0.04 1.89 1.98 2d3iA1 ILE 381 HG12 -0.07 0.04 -0.08 -0.04 1.49 1.33 2d3iA1 ILE 381 HG13 -0.06 -0.00 -0.06 -0.04 1.21 1.06 2d3iA1 ILE 381 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.65 2d3iA1 ILE 381 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 2d3iA1 ILE 382 H -0.05 0.34 -0.27 -0.55 8.25 7.71 2d3iA1 ILE 382 HA -0.04 0.08 0.40 -0.75 4.18 3.86 2d3iA1 ILE 382 HB -0.04 0.02 0.15 -0.04 1.89 1.98 2d3iA1 ILE 382 HG12 -0.03 0.03 -0.00 -0.04 1.49 1.45 2d3iA1 ILE 382 HG13 -0.04 0.02 0.03 -0.04 1.21 1.18 2d3iA1 ILE 382 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2d3iA1 ILE 382 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 2d3iA1 LYS 383 H -0.06 0.60 -0.16 -0.55 8.42 8.26 2d3iA1 LYS 383 HA -0.04 0.02 0.38 -0.75 4.32 3.93 2d3iA1 LYS 383 HB2 -0.07 0.05 0.09 -0.04 1.87 1.91 2d3iA1 LYS 383 HB3 -0.05 -0.06 -0.13 -0.04 1.79 1.51 2d3iA1 LYS 383 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.35 2d3iA1 LYS 383 HG3 -0.04 0.10 0.01 -0.04 1.46 1.49 2d3iA1 LYS 383 HD2 -0.04 -0.06 -0.20 -0.04 1.69 1.36 2d3iA1 LYS 383 HD3 -0.03 0.04 -0.17 -0.04 1.68 1.48 2d3iA1 LYS 383 HE2 -0.03 -0.08 -0.06 -0.04 2.99 2.78 2d3iA1 LYS 383 HE3 -0.02 0.07 -0.08 -0.04 2.99 2.92 2d3iA1 ILE 384 H -0.09 0.59 -0.30 -0.55 8.25 7.90 2d3iA1 ILE 384 HA -0.11 0.29 0.45 -0.75 4.18 4.05 2d3iA1 ILE 384 HB -0.12 0.04 -0.04 -0.04 1.89 1.72 2d3iA1 ILE 384 HG12 -0.18 -0.04 -0.59 -0.04 1.49 0.65 2d3iA1 ILE 384 HG13 -0.15 0.10 -0.17 -0.04 1.21 0.95 2d3iA1 ILE 384 HG23 -0.16 0.03 -0.18 -0.04 0.93 0.58 2d3iA1 ILE 384 HD13 -0.24 0.01 -0.38 -0.04 0.88 0.23 2d3iA1 MET 385 H -0.07 0.47 -0.18 -0.55 8.47 8.14 2d3iA1 MET 385 HA -0.09 0.03 0.37 -0.75 4.52 4.08 2d3iA1 MET 385 HB2 -0.04 0.07 0.20 -0.04 2.15 2.34 2d3iA1 MET 385 HB3 -0.01 -0.06 0.01 -0.04 2.03 1.92 2d3iA1 MET 385 HG2 -0.05 0.14 0.06 -0.04 2.63 2.75 2d3iA1 MET 385 HG3 -0.07 0.05 0.03 -0.04 2.56 2.53 2d3iA1 MET 385 HE3 -0.00 0.04 0.04 -0.04 2.10 2.13 2d3iA1 LYS 386 H -0.03 0.36 -0.30 -0.55 8.42 7.89 2d3iA1 LYS 386 HA 0.11 0.06 0.55 -0.75 4.32 4.29 2d3iA1 LYS 386 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 2d3iA1 LYS 386 HB3 0.00 -0.02 0.01 -0.04 1.79 1.73 2d3iA1 LYS 386 HG2 -0.07 -0.04 -0.10 -0.04 1.46 1.21 2d3iA1 LYS 386 HG3 -0.03 0.12 -0.02 -0.04 1.46 1.49 2d3iA1 LYS 386 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.54 2d3iA1 LYS 386 HD3 -0.09 -0.00 -0.04 -0.04 1.68 1.51 2d3iA1 LYS 386 HE2 -0.09 -0.12 -0.07 -0.04 2.99 2.68 2d3iA1 LYS 386 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.86 2d3iA1 GLY 387 H -0.04 0.27 -0.23 -0.55 8.43 7.88 2d3iA1 GLY 387 HA2 -0.11 0.10 0.33 -0.51 4.01 3.83 2d3iA1 GLY 387 HA3 0.16 0.11 0.70 -0.51 4.01 4.47 2d3iA1 GLU 388 H 0.00 0.27 0.04 -0.55 8.60 8.37 2d3iA1 GLU 388 HA 0.02 0.10 0.45 -0.75 4.29 4.11 2d3iA1 GLU 388 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 2d3iA1 GLU 388 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 2d3iA1 GLU 388 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 2d3iA1 GLU 388 HG3 0.02 0.01 -0.12 -0.04 2.34 2.21 2d3iA1 ALA 389 H -0.05 0.32 -0.23 -0.55 8.40 7.89 2d3iA1 ALA 389 HA -0.05 0.15 0.60 -0.75 4.34 4.28 2d3iA1 ALA 389 HB3 -0.09 -0.02 -0.24 -0.04 1.41 1.01 2d3iA1 ASP 390 H -0.11 0.78 0.31 -0.55 8.40 8.83 2d3iA1 ASP 390 HA -0.12 0.20 0.93 -0.75 4.63 4.89 2d3iA1 ASP 390 HB2 -0.07 -0.06 0.13 -0.04 2.71 2.66 2d3iA1 ASP 390 HB3 -0.08 -0.03 0.00 -0.04 2.70 2.56 2d3iA1 ALA 391 H -0.35 0.34 0.25 -0.55 8.40 8.09 2d3iA1 ALA 391 HA -0.37 0.36 0.76 -0.75 4.34 4.33 2d3iA1 ALA 391 HB3 -0.54 -0.01 -0.16 -0.04 1.41 0.65 2d3iA1 VAL 392 H -0.53 0.43 0.26 -0.55 8.24 7.84 2d3iA1 VAL 392 HA -0.91 0.09 0.60 -0.75 4.13 3.16 2d3iA1 VAL 392 HB -0.35 0.07 -0.16 -0.04 2.12 1.64 2d3iA1 VAL 392 HG13 -0.18 -0.01 -0.25 -0.04 0.97 0.50 2d3iA1 VAL 392 HG23 -0.09 0.08 0.05 -0.04 0.95 0.95 2d3iA1 ALA 393 H 0.08 0.23 0.20 -0.55 8.40 8.36 2d3iA1 ALA 393 HA 0.09 0.20 0.68 -0.75 4.34 4.55 2d3iA1 ALA 393 HB3 0.17 0.02 0.03 -0.04 1.41 1.60 2d3iA1 LEU 394 H 0.05 0.76 0.33 -0.55 8.37 8.95 2d3iA1 LEU 394 HA -0.02 0.12 0.93 -0.75 4.35 4.63 2d3iA1 LEU 394 HB2 -0.03 0.14 -0.06 -0.04 1.64 1.65 2d3iA1 LEU 394 HB3 -0.02 -0.02 -0.23 -0.04 1.64 1.33 2d3iA1 LEU 394 HG -0.02 -0.11 -0.15 -0.04 1.64 1.32 2d3iA1 LEU 394 HD13 -0.03 -0.01 -0.25 -0.04 0.93 0.60 2d3iA1 LEU 394 HD23 -0.06 0.04 -0.23 -0.04 0.89 0.59 2d3iA1 ASP 395 H -0.18 0.13 0.13 -0.55 8.40 7.93 2d3iA1 ASP 395 HA -1.53 0.10 0.52 -0.75 4.63 2.96 2d3iA1 ASP 395 HB2 -0.44 0.11 0.13 -0.04 2.71 2.47 2d3iA1 ASP 395 HB3 -0.13 0.03 0.15 -0.04 2.70 2.70 2d3iA1 GLY 396 H 0.11 0.21 0.09 -0.55 8.43 8.30 2d3iA1 GLY 396 HA2 0.20 0.19 0.30 -0.51 4.01 4.19 2d3iA1 GLY 396 HA3 -0.02 0.18 0.29 -0.51 4.01 3.95 2d3iA1 GLY 397 H 0.16 -0.18 -0.20 -0.55 8.43 7.66 2d3iA1 GLY 397 HA2 0.41 0.12 0.39 -0.51 4.01 4.41 2d3iA1 GLY 397 HA3 0.23 0.21 0.40 -0.51 4.01 4.34 2d3iA1 LEU 398 H 0.08 0.14 -0.22 -0.55 8.37 7.82 2d3iA1 LEU 398 HA 0.08 0.09 0.57 -0.75 4.35 4.33 2d3iA1 LEU 398 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 2d3iA1 LEU 398 HB3 0.00 0.03 -0.03 -0.04 1.64 1.60 2d3iA1 LEU 398 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 2d3iA1 LEU 398 HD13 0.02 0.04 -0.09 -0.04 0.93 0.86 2d3iA1 LEU 398 HD23 0.02 -0.03 -0.16 -0.04 0.89 0.69 2d3iA1 VAL 399 H 0.13 0.37 -0.29 -0.55 8.24 7.90 2d3iA1 VAL 399 HA 0.02 0.05 0.31 -0.75 4.13 3.76 2d3iA1 VAL 399 HB 0.26 0.12 0.07 -0.04 2.12 2.52 2d3iA1 VAL 399 HG13 0.16 0.01 -0.17 -0.04 0.97 0.93 2d3iA1 VAL 399 HG23 0.07 0.02 -0.20 -0.04 0.95 0.80 2d3iA1 TYR 400 H 0.33 0.39 -0.37 -0.55 8.29 8.09 2d3iA1 TYR 400 HA 0.20 0.04 0.34 -0.75 4.56 4.39 2d3iA1 TYR 400 HB2 0.28 -0.00 0.05 -0.04 3.06 3.35 2d3iA1 TYR 400 HB3 0.12 0.22 0.16 -0.04 2.98 3.44 2d3iA1 TYR 400 HD2 0.18 -0.04 -0.11 -0.04 7.15 7.14 2d3iA1 TYR 400 HE2 -0.15 0.02 -0.09 -0.04 6.85 6.59 2d3iA1 THR 401 H 0.17 0.26 -0.11 -0.55 8.28 8.05 2d3iA1 THR 401 HA -0.16 0.08 0.36 -0.75 4.39 3.92 2d3iA1 THR 401 HB 0.02 0.02 0.11 -0.04 4.32 4.43 2d3iA1 THR 401 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.95 2d3iA1 ALA 402 H -0.06 0.64 -0.25 -0.55 8.40 8.18 2d3iA1 ALA 402 HA -0.11 -0.01 0.29 -0.75 4.34 3.76 2d3iA1 ALA 402 HB3 -0.08 0.00 -0.03 -0.04 1.41 1.26 2d3iA1 GLY 403 H -0.32 0.42 -0.42 -0.55 8.43 7.56 2d3iA1 GLY 403 HA2 -0.27 0.39 0.52 -0.51 4.01 4.15 2d3iA1 GLY 403 HA3 -1.09 -0.07 0.36 -0.51 4.01 2.70 2d3iA1 VAL 404 H -0.76 0.51 -0.02 -0.55 8.24 7.42 2d3iA1 VAL 404 HA -0.27 0.02 0.38 -0.75 4.13 3.51 2d3iA1 VAL 404 HB -0.26 0.06 0.08 -0.04 2.12 1.95 2d3iA1 VAL 404 HG13 -0.08 0.00 -0.16 -0.04 0.97 0.70 2d3iA1 VAL 404 HG23 -0.58 0.04 0.01 -0.04 0.95 0.38 2d3iA1 CYS 405 H -0.22 0.31 -0.54 -0.55 8.50 7.50 2d3iA1 CYS 405 HA -0.07 0.07 0.51 -0.75 4.58 4.35 2d3iA1 CYS 405 HB2 -0.11 0.08 0.09 -0.04 2.97 2.99 2d3iA1 CYS 405 HB3 -0.07 -0.05 0.10 -0.04 2.97 2.91 2d3iA1 GLY 406 H -0.13 0.61 -0.49 -0.55 8.43 7.88 2d3iA1 GLY 406 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 2d3iA1 GLY 406 HA3 -0.03 0.08 0.69 -0.51 4.01 4.23 2d3iA1 LEU 407 H -0.11 0.54 -0.02 -0.55 8.37 8.24 2d3iA1 LEU 407 HA -0.07 0.19 0.76 -0.75 4.35 4.46 2d3iA1 LEU 407 HB2 -0.10 -0.12 -0.21 -0.04 1.64 1.17 2d3iA1 LEU 407 HB3 -0.10 -0.04 -0.18 -0.04 1.64 1.27 2d3iA1 LEU 407 HG -0.09 0.09 -0.20 -0.04 1.64 1.39 2d3iA1 LEU 407 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.60 2d3iA1 LEU 407 HD23 -0.11 0.00 -0.40 -0.04 0.89 0.35 2d3iA1 VAL 408 H -0.06 0.62 0.29 -0.55 8.24 8.54 2d3iA1 VAL 408 HA 0.01 0.17 0.95 -0.75 4.13 4.50 2d3iA1 VAL 408 HB 0.01 0.21 0.00 -0.04 2.12 2.29 2d3iA1 VAL 408 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 2d3iA1 VAL 408 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.76 2d3iA1 PRO 409 HA -0.18 0.20 0.56 -0.51 4.44 4.51 2d3iA1 PRO 409 HB2 -0.81 0.01 -0.11 -0.04 2.28 1.33 2d3iA1 PRO 409 HB3 -0.48 -0.06 -0.08 -0.04 2.02 1.36 2d3iA1 PRO 409 HG2 -0.15 0.10 0.01 -0.04 2.03 1.96 2d3iA1 PRO 409 HG3 -0.19 -0.03 -0.07 -0.04 2.03 1.71 2d3iA1 PRO 409 HD2 0.03 0.22 0.08 -0.04 3.68 3.96 2d3iA1 PRO 409 HD3 0.01 0.08 0.05 -0.04 3.65 3.75 2d3iA1 VAL 410 H -0.10 0.53 0.38 -0.55 8.24 8.50 2d3iA1 VAL 410 HA -0.03 0.30 1.00 -0.75 4.13 4.64 2d3iA1 VAL 410 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 2d3iA1 VAL 410 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 2d3iA1 VAL 410 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.85 2d3iA1 MET 411 H -0.07 0.23 0.29 -0.55 8.47 8.37 2d3iA1 MET 411 HA -0.10 0.29 0.80 -0.75 4.52 4.76 2d3iA1 MET 411 HB2 0.11 -0.11 0.01 -0.04 2.15 2.12 2d3iA1 MET 411 HB3 0.03 0.01 -0.08 -0.04 2.03 1.94 2d3iA1 MET 411 HG2 0.06 -0.06 -0.47 -0.04 2.63 2.11 2d3iA1 MET 411 HG3 0.14 0.02 -0.16 -0.04 2.56 2.52 2d3iA1 MET 411 HE3 0.09 0.01 -0.21 -0.04 2.10 1.94 2d3iA1 ALA 412 H -0.58 0.67 0.26 -0.55 8.40 8.21 2d3iA1 ALA 412 HA -0.14 0.07 1.12 -0.75 4.34 4.63 2d3iA1 ALA 412 HB3 -0.51 0.03 -0.10 -0.04 1.41 0.79 2d3iA1 GLU 413 H -0.02 0.66 0.26 -0.55 8.60 8.95 2d3iA1 GLU 413 HA -0.23 0.15 0.60 -0.75 4.29 4.06 2d3iA1 GLU 413 HB2 -0.08 -0.11 0.12 -0.04 2.09 1.98 2d3iA1 GLU 413 HB3 -0.27 -0.01 -0.01 -0.04 1.99 1.66 2d3iA1 GLU 413 HG2 0.05 0.08 -0.07 -0.04 2.34 2.36 2d3iA1 GLU 413 HG3 0.19 0.06 -0.09 -0.04 2.34 2.46 2d3iA1 ARG 414 H -0.30 0.46 0.37 -0.55 8.46 8.44 2d3iA1 ARG 414 HA -0.20 0.09 0.78 -0.75 4.34 4.26 2d3iA1 ARG 414 HB2 0.25 0.09 -0.12 -0.04 1.90 2.07 2d3iA1 ARG 414 HB3 -0.05 0.06 0.05 -0.04 1.80 1.82 2d3iA1 ARG 414 HG2 -0.02 0.08 -0.17 -0.04 1.67 1.52 2d3iA1 ARG 414 HG3 -0.05 -0.25 -0.05 -0.04 1.67 1.28 2d3iA1 ARG 414 HD2 -0.06 -0.00 -0.08 -0.04 3.22 3.04 2d3iA1 ARG 414 HD3 -0.08 0.12 -0.26 -0.04 3.22 2.96 2d3iA1 TYR 415 H -0.13 0.13 0.15 -0.55 8.29 7.88 2d3iA1 TYR 415 HA -0.06 0.28 1.01 -0.75 4.56 5.03 2d3iA1 TYR 415 HB2 0.05 0.07 0.04 -0.04 3.06 3.17 2d3iA1 TYR 415 HB3 -0.02 0.05 0.03 -0.04 2.98 3.01 2d3iA1 TYR 415 HD2 -0.03 0.24 -0.39 -0.04 7.15 6.93 2d3iA1 TYR 415 HE2 -0.12 -0.04 -0.16 -0.04 6.85 6.49 2d3iA1 ASP 416 H 0.05 -0.01 0.08 -0.55 8.40 7.97 2d3iA1 ASP 416 HA 0.09 0.15 0.57 -0.75 4.63 4.68 2d3iA1 ASP 416 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 2d3iA1 ASP 416 HB3 0.06 0.02 0.12 -0.04 2.70 2.86 2d3iA1 ASP 417 H 0.01 0.14 0.09 -0.55 8.40 8.09 2d3iA1 ASP 417 HA 0.01 0.27 0.87 -0.75 4.63 5.03 2d3iA1 ASP 417 HB2 0.01 0.09 -0.07 -0.04 2.71 2.70 2d3iA1 ASP 417 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.66 2d3iA1 GLU 418 H -0.00 0.26 0.11 -0.55 8.60 8.42 2d3iA1 GLU 418 HA -0.03 0.05 0.19 -0.75 4.29 3.75 2d3iA1 GLU 418 HB2 0.00 0.17 0.15 -0.04 2.09 2.38 2d3iA1 GLU 418 HB3 -0.00 0.04 0.15 -0.04 1.99 2.14 2d3iA1 GLU 418 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 2d3iA1 GLU 418 HG3 0.00 -0.13 -0.00 -0.04 2.34 2.17 2d3iA1 SER 419 H -0.00 0.06 -0.30 -0.55 8.46 7.68 2d3iA1 SER 419 HA 0.00 0.19 0.57 -0.75 4.49 4.50 2d3iA1 SER 419 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 2d3iA1 SER 419 HB3 0.00 0.01 0.03 -0.04 3.93 3.94 2d3iA1 GLN 420 H -0.01 0.33 -0.65 -0.55 8.47 7.60 2d3iA1 GLN 420 HA -0.02 0.20 0.67 -0.75 4.36 4.46 2d3iA1 GLN 420 HB2 -0.02 0.13 0.07 -0.04 2.15 2.29 2d3iA1 GLN 420 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2d3iA1 GLN 420 HG2 -0.01 -0.04 -0.19 -0.04 2.40 2.12 2d3iA1 GLN 420 HG3 -0.01 -0.19 0.06 -0.04 2.39 2.21 2d3iA1 GLN 420 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 2d3iA1 GLN 420 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 2d3iA1 CYS 421 H 0.01 0.21 -0.37 -0.55 8.50 7.79 2d3iA1 CYS 421 HA 0.03 0.11 0.30 -0.75 4.58 4.27 2d3iA1 CYS 421 HB2 0.05 0.10 -0.04 -0.04 2.97 3.04 2d3iA1 CYS 421 HB3 0.13 0.10 -0.12 -0.04 2.97 3.04 2d3iA1 PRO 428 HA -0.17 0.00 0.25 -0.51 4.44 4.01 2d3iA1 PRO 428 HB2 -0.10 -0.14 0.16 -0.04 2.28 2.16 2d3iA1 PRO 428 HB3 -0.09 0.02 0.09 -0.04 2.02 2.01 2d3iA1 PRO 428 HG2 -0.07 -0.04 -0.16 -0.04 2.03 1.72 2d3iA1 PRO 428 HG3 -0.06 -0.00 -0.02 -0.04 2.03 1.91 2d3iA1 PRO 428 HD2 -0.05 -0.03 -0.02 -0.04 3.68 3.55 2d3iA1 PRO 428 HD3 -0.05 0.01 0.03 -0.04 3.65 3.60 2d3iA1 ALA 429 H -0.11 0.24 0.12 -0.55 8.40 8.11 2d3iA1 ALA 429 HA -0.05 0.12 0.89 -0.75 4.34 4.55 2d3iA1 ALA 429 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 2d3iA1 SER 430 H 0.03 0.24 0.24 -0.55 8.46 8.43 2d3iA1 SER 430 HA 0.09 0.05 0.51 -0.75 4.49 4.38 2d3iA1 SER 430 HB2 -0.23 0.22 0.15 -0.04 3.95 4.04 2d3iA1 SER 430 HB3 -0.13 0.11 -0.35 -0.04 3.93 3.52 2d3iA1 TYR 431 H -0.15 0.63 0.32 -0.55 8.29 8.54 2d3iA1 TYR 431 HA -0.09 0.15 0.56 -0.75 4.56 4.42 2d3iA1 TYR 431 HB2 0.08 -0.13 0.19 -0.04 3.06 3.16 2d3iA1 TYR 431 HB3 0.10 0.08 -0.02 -0.04 2.98 3.11 2d3iA1 TYR 431 HD2 0.09 0.01 -0.18 -0.04 7.15 7.03 2d3iA1 TYR 431 HE2 0.24 0.02 0.00 -0.04 6.85 7.07 2d3iA1 PHE 432 H 0.39 0.06 0.22 -0.55 8.34 8.46 2d3iA1 PHE 432 HA -0.09 0.34 1.27 -0.75 4.62 5.37 2d3iA1 PHE 432 HB2 -0.08 -0.15 0.06 -0.04 3.15 2.94 2d3iA1 PHE 432 HB3 0.01 0.15 -0.07 -0.04 3.06 3.12 2d3iA1 PHE 432 HD2 -0.29 -0.03 -0.15 -0.04 7.28 6.77 2d3iA1 PHE 432 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.28 2d3iA1 PHE 432 HZ 0.00 0.06 -0.08 -0.04 7.32 7.25 2d3iA1 ALA 433 H 0.04 0.76 0.34 -0.55 8.40 9.00 2d3iA1 ALA 433 HA 0.14 0.12 0.87 -0.75 4.34 4.72 2d3iA1 ALA 433 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 2d3iA1 VAL 434 H 0.13 0.62 0.31 -0.55 8.24 8.75 2d3iA1 VAL 434 HA 0.06 0.06 1.04 -0.75 4.13 4.53 2d3iA1 VAL 434 HB 0.06 0.09 0.04 -0.04 2.12 2.27 2d3iA1 VAL 434 HG13 0.10 -0.01 -0.23 -0.04 0.97 0.79 2d3iA1 VAL 434 HG23 0.04 -0.03 -0.40 -0.04 0.95 0.51 2d3iA1 ALA 435 H 0.06 0.26 0.19 -0.55 8.40 8.37 2d3iA1 ALA 435 HA 0.07 0.28 1.00 -0.75 4.34 4.93 2d3iA1 ALA 435 HB3 0.24 0.03 0.07 -0.04 1.41 1.70 2d3iA1 VAL 436 H -0.12 0.73 0.36 -0.55 8.24 8.66 2d3iA1 VAL 436 HA 0.01 0.34 1.08 -0.75 4.13 4.81 2d3iA1 VAL 436 HB -0.13 -0.06 0.07 -0.04 2.12 1.96 2d3iA1 VAL 436 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.68 2d3iA1 VAL 436 HG23 -0.06 -0.03 -0.22 -0.04 0.95 0.60 2d3iA1 ALA 437 H 0.08 0.54 0.34 -0.55 8.40 8.81 2d3iA1 ALA 437 HA 0.03 0.16 0.72 -0.75 4.34 4.50 2d3iA1 ALA 437 HB3 0.04 0.01 -0.04 -0.04 1.41 1.37 2d3iA1 ARG 438 H 0.06 0.23 0.10 -0.55 8.46 8.29 2d3iA1 ARG 438 HA 0.03 0.12 0.55 -0.75 4.34 4.29 2d3iA1 ARG 438 HB2 0.01 -0.01 0.01 -0.04 1.90 1.87 2d3iA1 ARG 438 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.75 2d3iA1 ARG 438 HG2 0.04 0.03 0.01 -0.04 1.67 1.71 2d3iA1 ARG 438 HG3 0.05 -0.04 0.05 -0.04 1.67 1.70 2d3iA1 ARG 438 HD2 0.01 -0.07 0.06 -0.04 3.22 3.18 2d3iA1 ARG 438 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 2d3iA1 LYS 439 H -0.09 0.54 0.19 -0.55 8.42 8.50 2d3iA1 LYS 439 HA 0.02 0.01 0.17 -0.75 4.32 3.76 2d3iA1 LYS 439 HB2 -0.06 0.01 -0.34 -0.04 1.87 1.44 2d3iA1 LYS 439 HB3 -0.08 -0.07 0.07 -0.04 1.79 1.68 2d3iA1 LYS 439 HG2 -0.03 -0.00 -0.03 -0.04 1.46 1.36 2d3iA1 LYS 439 HG3 -0.01 -0.03 -0.29 -0.04 1.46 1.09 2d3iA1 LYS 439 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.54 2d3iA1 LYS 439 HD3 0.00 0.15 -0.06 -0.04 1.68 1.73 2d3iA1 LYS 439 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2d3iA1 LYS 439 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2d3iA1 ASP 440 H -0.03 0.07 -0.22 -0.55 8.40 7.67 2d3iA1 ASP 440 HA -0.01 0.13 0.65 -0.75 4.63 4.66 2d3iA1 ASP 440 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.67 2d3iA1 ASP 440 HB3 -0.02 0.01 0.19 -0.04 2.70 2.84 2d3iA1 SER 441 H 0.01 0.52 0.13 -0.55 8.46 8.57 2d3iA1 SER 441 HA 0.01 0.04 0.44 -0.75 4.49 4.22 2d3iA1 SER 441 HB2 0.01 0.17 -0.17 -0.04 3.95 3.92 2d3iA1 SER 441 HB3 0.02 0.14 -0.13 -0.04 3.93 3.92 2d3iA1 ASN 442 H 0.02 0.13 0.14 -0.55 8.53 8.27 2d3iA1 ASN 442 HA 0.03 0.19 0.69 -0.75 4.76 4.91 2d3iA1 ASN 442 HB2 0.02 -0.01 0.08 -0.04 2.88 2.92 2d3iA1 ASN 442 HB3 0.02 0.00 0.05 -0.04 2.79 2.83 2d3iA1 ASN 442 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2d3iA1 ASN 442 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 2d3iA1 VAL 443 H 0.03 -0.01 -0.12 -0.55 8.24 7.59 2d3iA1 VAL 443 HA 0.04 0.00 0.30 -0.75 4.13 3.72 2d3iA1 VAL 443 HB 0.04 0.03 0.01 -0.04 2.12 2.16 2d3iA1 VAL 443 HG13 0.05 0.03 -0.23 -0.04 0.97 0.78 2d3iA1 VAL 443 HG23 0.02 -0.00 0.07 -0.04 0.95 1.00 2d3iA1 ASN 444 H 0.07 0.13 0.20 -0.55 8.53 8.39 2d3iA1 ASN 444 HA 0.14 0.19 0.64 -0.75 4.76 4.97 2d3iA1 ASN 444 HB2 0.13 0.13 0.19 -0.04 2.88 3.29 2d3iA1 ASN 444 HB3 0.08 0.19 -0.09 -0.04 2.79 2.94 2d3iA1 ASN 444 HD21 0.04 -0.07 0.00 -0.04 7.03 6.96 2d3iA1 ASN 444 HD22 0.05 0.33 0.03 -0.04 7.74 8.10 2d3iA1 TRP 445 H 0.34 0.29 0.08 -0.55 7.97 8.14 2d3iA1 TRP 445 HA 0.12 0.04 0.28 -0.75 4.62 4.31 2d3iA1 TRP 445 HB2 0.08 0.04 -0.04 -0.04 3.23 3.27 2d3iA1 TRP 445 HB3 0.06 0.05 0.07 -0.04 3.23 3.37 2d3iA1 TRP 445 HD1 0.05 0.21 0.01 -0.04 7.22 7.44 2d3iA1 TRP 445 HE1 0.02 0.02 -0.01 -0.04 10.20 10.19 2d3iA1 TRP 445 HE3 0.20 -0.00 -0.09 -0.04 7.59 7.65 2d3iA1 TRP 445 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.31 2d3iA1 TRP 445 HZ3 0.48 -0.05 -0.09 -0.04 7.13 7.44 2d3iA1 TRP 445 HH2 -0.12 -0.03 0.01 -0.04 7.19 7.00 2d3iA1 ASN 446 H 0.11 0.04 -0.54 -0.55 8.53 7.59 2d3iA1 ASN 446 HA -0.10 0.26 0.97 -0.75 4.76 5.13 2d3iA1 ASN 446 HB2 0.06 0.01 0.00 -0.04 2.88 2.90 2d3iA1 ASN 446 HB3 0.02 0.02 0.07 -0.04 2.79 2.87 2d3iA1 ASN 446 HD21 0.22 0.09 -0.12 -0.04 7.03 7.17 2d3iA1 ASN 446 HD22 0.07 0.03 -0.04 -0.04 7.74 7.75 2d3iA1 ASN 447 H 0.02 0.27 -0.04 -0.55 8.53 8.23 2d3iA1 ASN 447 HA -0.03 0.23 0.86 -0.75 4.76 5.05 2d3iA1 ASN 447 HB2 -0.00 0.05 0.13 -0.04 2.88 3.02 2d3iA1 ASN 447 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.73 2d3iA1 ASN 447 HD21 0.03 -0.08 -0.17 -0.04 7.03 6.76 2d3iA1 ASN 447 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2d3iA1 LEU 448 H -0.06 0.13 -0.39 -0.55 8.37 7.51 2d3iA1 LEU 448 HA 0.09 0.07 0.36 -0.75 4.35 4.12 2d3iA1 LEU 448 HB2 -0.12 0.08 -0.07 -0.04 1.64 1.49 2d3iA1 LEU 448 HB3 0.26 -0.03 -0.19 -0.04 1.64 1.64 2d3iA1 LEU 448 HG 0.30 -0.05 -0.13 -0.04 1.64 1.72 2d3iA1 LEU 448 HD13 0.12 0.12 -0.23 -0.04 0.93 0.90 2d3iA1 LEU 448 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.84 2d3iA1 LYS 449 H -0.18 0.06 -0.29 -0.55 8.42 7.47 2d3iA1 LYS 449 HA -0.90 0.10 0.41 -0.75 4.32 3.18 2d3iA1 LYS 449 HB2 -0.83 -0.05 0.06 -0.04 1.87 1.01 2d3iA1 LYS 449 HB3 -0.33 -0.00 0.03 -0.04 1.79 1.44 2d3iA1 LYS 449 HG2 -0.36 0.01 -0.11 -0.04 1.46 0.95 2d3iA1 LYS 449 HG3 -0.97 0.18 0.19 -0.04 1.46 0.82 2d3iA1 LYS 449 HD2 -0.46 -0.05 0.01 -0.04 1.69 1.16 2d3iA1 LYS 449 HD3 -0.24 -0.02 -0.01 -0.04 1.68 1.37 2d3iA1 LYS 449 HE2 -0.18 0.02 -0.00 -0.04 2.99 2.79 2d3iA1 LYS 449 HE3 -0.27 0.01 0.04 -0.04 2.99 2.73 2d3iA1 GLY 450 H -0.22 0.82 0.47 -0.55 8.43 8.95 2d3iA1 GLY 450 HA2 -0.02 0.00 0.28 -0.51 4.01 3.76 2d3iA1 GLY 450 HA3 -0.05 0.10 0.52 -0.51 4.01 4.06 2d3iA1 LYS 451 H 0.16 0.41 -0.14 -0.55 8.42 8.30 2d3iA1 LYS 451 HA 0.07 0.18 0.81 -0.75 4.32 4.62 2d3iA1 LYS 451 HB2 0.20 0.09 0.02 -0.04 1.87 2.14 2d3iA1 LYS 451 HB3 0.06 -0.12 0.12 -0.04 1.79 1.80 2d3iA1 LYS 451 HG2 0.05 0.21 -0.27 -0.04 1.46 1.41 2d3iA1 LYS 451 HG3 0.06 -0.09 -0.02 -0.04 1.46 1.37 2d3iA1 LYS 451 HD2 0.03 -0.09 0.02 -0.04 1.69 1.61 2d3iA1 LYS 451 HD3 0.03 0.05 -0.19 -0.04 1.68 1.52 2d3iA1 LYS 451 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 2d3iA1 LYS 451 HE3 0.01 0.18 -0.02 -0.04 2.99 3.12 2d3iA1 LYS 452 H 0.02 0.15 0.21 -0.55 8.42 8.24 2d3iA1 LYS 452 HA 0.04 0.47 0.89 -0.75 4.32 4.96 2d3iA1 LYS 452 HB2 -0.03 -0.17 0.26 -0.04 1.87 1.88 2d3iA1 LYS 452 HB3 -0.02 0.06 0.05 -0.04 1.79 1.84 2d3iA1 LYS 452 HG2 0.03 0.00 -0.04 -0.04 1.46 1.41 2d3iA1 LYS 452 HG3 0.02 -0.08 0.06 -0.04 1.46 1.43 2d3iA1 LYS 452 HD2 -0.00 0.02 0.07 -0.04 1.69 1.73 2d3iA1 LYS 452 HD3 0.01 0.13 0.06 -0.04 1.68 1.84 2d3iA1 LYS 452 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2d3iA1 LYS 452 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 2d3iA1 SER 453 H -0.13 0.38 0.37 -0.55 8.46 8.53 2d3iA1 SER 453 HA -0.42 0.26 1.07 -0.75 4.49 4.65 2d3iA1 SER 453 HB2 -0.72 -0.02 -0.04 -0.04 3.95 3.13 2d3iA1 SER 453 HB3 -1.73 0.05 -0.13 -0.04 3.93 2.08 2d3iA1 CYS 454 H -0.49 0.44 0.31 -0.55 8.50 8.22 2d3iA1 CYS 454 HA -0.07 0.12 0.98 -0.75 4.58 4.86 2d3iA1 CYS 454 HB2 -0.26 -0.02 0.24 -0.04 2.97 2.89 2d3iA1 CYS 454 HB3 -0.20 -0.01 0.10 -0.04 2.97 2.82 2d3iA1 HIS 455 H 0.22 0.93 0.40 -0.55 8.41 9.42 2d3iA1 HIS 455 HA 0.21 0.13 1.16 -0.75 4.63 5.38 2d3iA1 HIS 455 HB2 0.22 -0.10 0.10 -0.04 3.26 3.45 2d3iA1 HIS 455 HB3 0.32 0.09 0.07 -0.04 3.20 3.64 2d3iA1 HIS 455 HD2 0.18 0.10 -0.41 -0.04 6.97 6.79 2d3iA1 HIS 455 HE1 0.11 -0.01 -0.11 -0.04 7.75 7.70 2d3iA1 THR 456 H 0.15 0.19 0.26 -0.55 8.28 8.33 2d3iA1 THR 456 HA -0.12 0.27 0.33 -0.75 4.39 4.11 2d3iA1 THR 456 HB -0.42 -0.17 -0.03 -0.04 4.32 3.66 2d3iA1 THR 456 HG23 -0.07 0.10 -0.01 -0.04 1.22 1.20 2d3iA1 ALA 457 H 0.11 0.10 -0.20 -0.55 8.40 7.86 2d3iA1 ALA 457 HA 0.05 0.21 0.28 -0.75 4.34 4.13 2d3iA1 ALA 457 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 2d3iA1 VAL 458 H -0.18 0.75 0.08 -0.55 8.24 8.34 2d3iA1 VAL 458 HA -0.83 0.02 0.35 -0.75 4.13 2.92 2d3iA1 VAL 458 HB -1.08 0.01 -0.03 -0.04 2.12 0.97 2d3iA1 VAL 458 HG13 -0.85 0.06 -0.12 -0.04 0.97 0.02 2d3iA1 VAL 458 HG23 -0.27 0.06 -0.03 -0.04 0.95 0.67 2d3iA1 GLY 459 H -0.48 0.17 0.09 -0.55 8.43 7.66 2d3iA1 GLY 459 HA2 0.04 0.08 0.28 -0.51 4.01 3.91 2d3iA1 GLY 459 HA3 -0.05 0.15 0.54 -0.51 4.01 4.14 2d3iA1 ARG 460 H 0.09 0.47 -0.42 -0.55 8.46 8.05 2d3iA1 ARG 460 HA 0.11 0.01 0.66 -0.75 4.34 4.36 2d3iA1 ARG 460 HB2 0.07 0.18 0.02 -0.04 1.90 2.13 2d3iA1 ARG 460 HB3 0.05 -0.15 0.00 -0.04 1.80 1.65 2d3iA1 ARG 460 HG2 -0.00 -0.09 -0.07 -0.04 1.67 1.46 2d3iA1 ARG 460 HG3 0.01 0.18 -0.26 -0.04 1.67 1.56 2d3iA1 ARG 460 HD2 -0.06 0.06 -0.10 -0.04 3.22 3.09 2d3iA1 ARG 460 HD3 -0.15 0.07 -0.24 -0.04 3.22 2.86 2d3iA1 THR 461 H 0.19 -0.02 0.15 -0.55 8.28 8.05 2d3iA1 THR 461 HA 0.32 0.13 0.34 -0.75 4.39 4.42 2d3iA1 THR 461 HB 0.24 -0.11 0.17 -0.04 4.32 4.57 2d3iA1 THR 461 HG23 -0.04 0.08 -0.16 -0.04 1.22 1.05 2d3iA1 ALA 462 H 0.31 0.03 -0.02 -0.55 8.40 8.17 2d3iA1 ALA 462 HA 0.16 0.16 0.48 -0.75 4.34 4.39 2d3iA1 ALA 462 HB3 0.39 0.06 -0.07 -0.04 1.41 1.74 2d3iA1 GLY 463 H 0.20 -0.11 -0.17 -0.55 8.43 7.80 2d3iA1 GLY 463 HA2 0.32 0.39 0.60 -0.51 4.01 4.81 2d3iA1 GLY 463 HA3 0.22 -0.28 0.43 -0.51 4.01 3.88 2d3iA1 TRP 464 H 0.25 0.21 -0.43 -0.55 7.97 7.45 2d3iA1 TRP 464 HA -0.02 0.20 0.75 -0.75 4.62 4.80 2d3iA1 TRP 464 HB2 -0.02 0.11 -0.32 -0.04 3.23 2.96 2d3iA1 TRP 464 HB3 -0.02 -0.11 0.09 -0.04 3.23 3.15 2d3iA1 TRP 464 HD1 -0.10 0.01 -0.21 -0.04 7.22 6.89 2d3iA1 TRP 464 HE1 -0.16 0.12 -0.10 -0.04 10.20 10.02 2d3iA1 TRP 464 HE3 -0.50 0.09 -0.04 -0.04 7.59 7.09 2d3iA1 TRP 464 HZ2 -0.07 0.07 -0.04 -0.04 7.44 7.36 2d3iA1 TRP 464 HZ3 -0.46 0.04 -0.09 -0.04 7.13 6.57 2d3iA1 TRP 464 HH2 0.00 -0.02 -0.09 -0.04 7.19 7.05 2d3iA1 VAL 465 H 0.26 0.45 0.02 -0.55 8.24 8.43 2d3iA1 VAL 465 HA -0.05 0.07 0.27 -0.75 4.13 3.66 2d3iA1 VAL 465 HB 0.23 -0.08 0.03 -0.04 2.12 2.26 2d3iA1 VAL 465 HG13 -0.22 0.03 -0.18 -0.04 0.97 0.56 2d3iA1 VAL 465 HG23 0.19 -0.01 -0.25 -0.04 0.95 0.84 2d3iA1 ILE 466 H 0.07 0.59 0.02 -0.55 8.25 8.38 2d3iA1 ILE 466 HA -0.02 0.07 0.36 -0.75 4.18 3.84 2d3iA1 ILE 466 HB 0.02 0.08 0.09 -0.04 1.89 2.05 2d3iA1 ILE 466 HG12 0.17 0.05 -0.06 -0.04 1.49 1.62 2d3iA1 ILE 466 HG13 0.06 -0.09 -0.17 -0.04 1.21 0.96 2d3iA1 ILE 466 HG23 -0.03 -0.00 -0.25 -0.04 0.93 0.60 2d3iA1 ILE 466 HD13 0.21 0.01 -0.12 -0.04 0.88 0.94 2d3iA1 PRO 467 HA 0.03 0.09 0.36 -0.51 4.44 4.40 2d3iA1 PRO 467 HB2 -1.02 0.05 -0.09 -0.04 2.28 1.18 2d3iA1 PRO 467 HB3 -0.80 0.03 0.00 -0.04 2.02 1.21 2d3iA1 PRO 467 HG2 -0.46 0.03 -0.09 -0.04 2.03 1.47 2d3iA1 PRO 467 HG3 -0.40 0.12 -0.26 -0.04 2.03 1.45 2d3iA1 PRO 467 HD2 -0.07 -0.16 -0.40 -0.04 3.68 3.00 2d3iA1 PRO 467 HD3 -0.05 0.22 0.05 -0.04 3.65 3.82 2d3iA1 MET 468 H -0.61 0.57 -0.13 -0.55 8.47 7.76 2d3iA1 MET 468 HA -0.65 0.04 0.41 -0.75 4.52 3.55 2d3iA1 MET 468 HB2 -1.39 0.09 -0.01 -0.04 2.15 0.80 2d3iA1 MET 468 HB3 -1.87 -0.03 0.00 -0.04 2.03 0.08 2d3iA1 MET 468 HG2 -1.48 0.08 0.10 -0.04 2.63 1.29 2d3iA1 MET 468 HG3 -3.67 -0.08 -0.02 -0.04 2.56 -1.24 2d3iA1 MET 468 HE3 -0.74 0.00 -0.07 -0.04 2.10 1.26 2d3iA1 GLY 469 H -0.29 0.53 -0.25 -0.55 8.43 7.87 2d3iA1 GLY 469 HA2 -0.07 0.01 0.49 -0.51 4.01 3.93 2d3iA1 GLY 469 HA3 -0.12 0.12 0.34 -0.51 4.01 3.84 2d3iA1 LEU 470 H -0.06 0.50 -0.26 -0.55 8.37 8.00 2d3iA1 LEU 470 HA 0.04 0.02 0.45 -0.75 4.35 4.11 2d3iA1 LEU 470 HB2 0.05 0.28 0.21 -0.04 1.64 2.14 2d3iA1 LEU 470 HB3 0.39 0.04 0.04 -0.04 1.64 2.07 2d3iA1 LEU 470 HG 0.16 -0.02 0.03 -0.04 1.64 1.77 2d3iA1 LEU 470 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 2d3iA1 LEU 470 HD23 -0.24 -0.01 0.01 -0.04 0.89 0.61 2d3iA1 ILE 471 H -0.06 0.33 -0.18 -0.55 8.25 7.79 2d3iA1 ILE 471 HA -0.07 0.08 0.50 -0.75 4.18 3.94 2d3iA1 ILE 471 HB -0.32 0.04 0.14 -0.04 1.89 1.71 2d3iA1 ILE 471 HG12 -0.49 0.01 -0.01 -0.04 1.49 0.96 2d3iA1 ILE 471 HG13 -0.17 0.11 0.02 -0.04 1.21 1.12 2d3iA1 ILE 471 HG23 -0.52 -0.01 -0.18 -0.04 0.93 0.18 2d3iA1 ILE 471 HD13 -0.77 -0.03 -0.13 -0.04 0.88 -0.09 2d3iA1 HIS 472 H 0.07 0.64 -0.07 -0.55 8.41 8.50 2d3iA1 HIS 472 HA 0.05 0.03 0.44 -0.75 4.63 4.39 2d3iA1 HIS 472 HB2 0.36 -0.02 0.12 -0.04 3.26 3.67 2d3iA1 HIS 472 HB3 0.03 0.01 0.19 -0.04 3.20 3.38 2d3iA1 HIS 472 HD2 -0.00 -0.01 -0.17 -0.04 6.97 6.74 2d3iA1 HIS 472 HE1 -0.00 0.01 -0.13 -0.04 7.75 7.59 2d3iA1 ASN 473 H 0.03 0.48 -0.27 -0.55 8.53 8.22 2d3iA1 ASN 473 HA -0.16 0.03 0.37 -0.75 4.76 4.25 2d3iA1 ASN 473 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 2d3iA1 ASN 473 HB3 0.01 0.04 0.15 -0.04 2.79 2.95 2d3iA1 ASN 473 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.87 2d3iA1 ASN 473 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 2d3iA1 ARG 474 H -0.01 0.37 -0.16 -0.55 8.46 8.11 2d3iA1 ARG 474 HA -0.01 0.06 0.51 -0.75 4.34 4.14 2d3iA1 ARG 474 HB2 0.06 -0.04 0.11 -0.04 1.90 1.99 2d3iA1 ARG 474 HB3 0.03 0.04 0.18 -0.04 1.80 2.02 2d3iA1 ARG 474 HG2 0.01 0.02 -0.28 -0.04 1.67 1.38 2d3iA1 ARG 474 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 2d3iA1 ARG 474 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 2d3iA1 ARG 474 HD3 0.11 -0.03 0.01 -0.04 3.22 3.26 2d3iA1 THR 475 H -0.05 0.61 -0.04 -0.55 8.28 8.25 2d3iA1 THR 475 HA -0.03 0.11 0.68 -0.75 4.39 4.40 2d3iA1 THR 475 HB -0.04 0.03 0.15 -0.04 4.32 4.42 2d3iA1 THR 475 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.06 2d3iA1 GLY 476 H -0.15 0.45 0.09 -0.55 8.43 8.26 2d3iA1 GLY 476 HA2 -0.30 0.11 0.34 -0.51 4.01 3.65 2d3iA1 GLY 476 HA3 -0.11 0.10 0.69 -0.51 4.01 4.18 2d3iA1 THR 477 H -0.06 -0.00 -0.23 -0.55 8.28 7.45 2d3iA1 THR 477 HA -0.06 0.13 0.50 -0.75 4.39 4.21 2d3iA1 THR 477 HB -0.04 0.10 -0.04 -0.04 4.32 4.30 2d3iA1 THR 477 HG23 -0.06 0.00 -0.23 -0.04 1.22 0.89 2d3iA1 CYS 478 H -0.20 -0.03 0.18 -0.55 8.50 7.90 2d3iA1 CYS 478 HA -0.79 0.20 0.77 -0.75 4.58 4.00 2d3iA1 CYS 478 HB2 -0.12 0.01 0.04 -0.04 2.97 2.86 2d3iA1 CYS 478 HB3 -0.17 -0.02 0.04 -0.04 2.97 2.77 2d3iA1 ASN 479 H -0.27 -0.01 0.08 -0.55 8.53 7.78 2d3iA1 ASN 479 HA -0.13 0.12 0.58 -0.75 4.76 4.57 2d3iA1 ASN 479 HB2 -0.08 0.07 0.11 -0.04 2.88 2.94 2d3iA1 ASN 479 HB3 -0.08 0.05 0.18 -0.04 2.79 2.90 2d3iA1 ASN 479 HD21 0.03 0.06 -0.12 -0.04 7.03 6.96 2d3iA1 ASN 479 HD22 0.00 -0.08 -0.08 -0.04 7.74 7.54 2d3iA1 PHE 480 H -0.22 0.49 0.03 -0.55 8.34 8.10 2d3iA1 PHE 480 HA 0.01 0.13 0.41 -0.75 4.62 4.41 2d3iA1 PHE 480 HB2 0.28 -0.00 0.02 -0.04 3.15 3.41 2d3iA1 PHE 480 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.03 2d3iA1 PHE 480 HD2 0.02 -0.03 -0.08 -0.04 7.28 7.15 2d3iA1 PHE 480 HE2 -0.07 0.02 -0.06 -0.04 7.38 7.23 2d3iA1 PHE 480 HZ -0.12 0.08 0.02 -0.04 7.32 7.26 2d3iA1 ASP 481 H 0.19 0.13 -0.11 -0.55 8.40 8.06 2d3iA1 ASP 481 HA 0.26 0.05 0.32 -0.75 4.63 4.50 2d3iA1 ASP 481 HB2 0.15 -0.01 0.11 -0.04 2.71 2.92 2d3iA1 ASP 481 HB3 0.10 0.10 -0.02 -0.04 2.70 2.83 2d3iA1 GLU 482 H 0.12 0.12 -0.81 -0.55 8.60 7.48 2d3iA1 GLU 482 HA 0.08 0.33 0.84 -0.75 4.29 4.78 2d3iA1 GLU 482 HB2 0.03 -0.00 -0.05 -0.04 2.09 2.02 2d3iA1 GLU 482 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 2d3iA1 GLU 482 HG2 0.04 0.08 -0.03 -0.04 2.34 2.39 2d3iA1 GLU 482 HG3 0.05 -0.11 -0.39 -0.04 2.34 1.85 2d3iA1 TYR 483 H 0.17 0.26 -0.12 -0.55 8.29 8.05 2d3iA1 TYR 483 HA -0.12 0.11 0.57 -0.75 4.56 4.37 2d3iA1 TYR 483 HB2 -0.11 0.00 0.05 -0.04 3.06 2.96 2d3iA1 TYR 483 HB3 -0.35 0.03 0.10 -0.04 2.98 2.71 2d3iA1 TYR 483 HD2 -0.91 0.02 -0.21 -0.04 7.15 6.01 2d3iA1 TYR 483 HE2 -0.30 0.01 -0.19 -0.04 6.85 6.34 2d3iA1 PHE 484 H 0.20 0.17 -0.07 -0.55 8.34 8.09 2d3iA1 PHE 484 HA 0.06 0.04 0.78 -0.75 4.62 4.75 2d3iA1 PHE 484 HB2 0.22 -0.09 -0.10 -0.04 3.15 3.13 2d3iA1 PHE 484 HB3 0.15 0.30 0.08 -0.04 3.06 3.56 2d3iA1 PHE 484 HD2 0.24 0.08 -0.10 -0.04 7.28 7.46 2d3iA1 PHE 484 HE2 0.22 -0.02 -0.17 -0.04 7.38 7.37 2d3iA1 PHE 484 HZ 0.24 -0.02 -0.17 -0.04 7.32 7.32 2d3iA1 SER 485 H 0.18 0.24 -0.26 -0.55 8.46 8.07 2d3iA1 SER 485 HA 0.07 0.03 0.29 -0.75 4.49 4.13 2d3iA1 SER 485 HB2 0.06 -0.05 -0.01 -0.04 3.95 3.90 2d3iA1 SER 485 HB3 0.06 0.31 0.02 -0.04 3.93 4.28 2d3iA1 GLU 486 H 0.16 0.35 -0.12 -0.55 8.60 8.45 2d3iA1 GLU 486 HA 0.15 0.10 0.27 -0.75 4.29 4.06 2d3iA1 GLU 486 HB2 0.09 -0.03 0.20 -0.04 2.09 2.30 2d3iA1 GLU 486 HB3 0.08 0.18 0.05 -0.04 1.99 2.27 2d3iA1 GLU 486 HG2 0.07 -0.07 -0.26 -0.04 2.34 2.04 2d3iA1 GLU 486 HG3 0.06 0.02 -0.15 -0.04 2.34 2.23 2d3iA1 GLY 487 H 0.13 0.52 0.31 -0.55 8.43 8.84 2d3iA1 GLY 487 HA2 0.05 0.11 0.37 -0.51 4.01 4.02 2d3iA1 GLY 487 HA3 0.10 0.03 0.53 -0.51 4.01 4.15 2d3iA1 CYS 488 H 0.09 0.56 0.27 -0.55 8.50 8.87 2d3iA1 CYS 488 HA 0.14 0.23 0.87 -0.75 4.58 5.07 2d3iA1 CYS 488 HB2 0.20 -0.04 -0.39 -0.04 2.97 2.70 2d3iA1 CYS 488 HB3 0.12 0.04 0.07 -0.04 2.97 3.16 2d3iA1 ALA 489 H 0.12 0.65 0.10 -0.55 8.40 8.72 2d3iA1 ALA 489 HA 0.20 0.16 0.70 -0.75 4.34 4.65 2d3iA1 ALA 489 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 2d3iA1 PRO 490 HA 0.05 0.14 0.40 -0.51 4.44 4.52 2d3iA1 PRO 490 HB2 0.29 -0.10 0.12 -0.04 2.28 2.55 2d3iA1 PRO 490 HB3 0.19 0.20 -0.13 -0.04 2.02 2.24 2d3iA1 PRO 490 HG2 0.27 0.11 -0.03 -0.04 2.03 2.33 2d3iA1 PRO 490 HG3 0.17 -0.08 -0.07 -0.04 2.03 2.01 2d3iA1 PRO 490 HD2 0.13 0.19 -0.15 -0.04 3.68 3.81 2d3iA1 PRO 490 HD3 0.16 0.17 -0.28 -0.04 3.65 3.65 2d3iA1 GLY 491 H -0.01 0.78 0.30 -0.55 8.43 8.95 2d3iA1 GLY 491 HA2 -0.05 -0.08 0.43 -0.51 4.01 3.79 2d3iA1 GLY 491 HA3 -0.08 0.04 0.81 -0.51 4.01 4.27 2d3iA1 SER 492 H -0.07 0.27 -0.07 -0.55 8.46 8.04 2d3iA1 SER 492 HA -0.13 0.06 0.48 -0.75 4.49 4.15 2d3iA1 SER 492 HB2 -0.02 0.02 -0.16 -0.04 3.95 3.75 2d3iA1 SER 492 HB3 -0.03 -0.06 0.02 -0.04 3.93 3.83 2d3iA1 PRO 493 HA -0.02 0.13 0.44 -0.51 4.44 4.48 2d3iA1 PRO 493 HB2 0.01 -0.10 0.07 -0.04 2.28 2.23 2d3iA1 PRO 493 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2d3iA1 PRO 493 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2d3iA1 PRO 493 HG3 -0.01 0.08 0.09 -0.04 2.03 2.14 2d3iA1 PRO 493 HD2 -0.00 0.02 0.17 -0.04 3.68 3.83 2d3iA1 PRO 493 HD3 -0.05 0.14 0.21 -0.04 3.65 3.90 2d3iA1 PRO 494 HA 0.00 0.11 0.35 -0.51 4.44 4.40 2d3iA1 PRO 494 HB2 0.00 0.06 -0.02 -0.04 2.28 2.28 2d3iA1 PRO 494 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2d3iA1 PRO 494 HG2 0.00 -0.05 0.08 -0.04 2.03 2.03 2d3iA1 PRO 494 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2d3iA1 PRO 494 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 2d3iA1 PRO 494 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 2d3iA1 ASN 495 H 0.01 0.05 -0.22 -0.55 8.53 7.83 2d3iA1 ASN 495 HA 0.02 0.22 0.66 -0.75 4.76 4.90 2d3iA1 ASN 495 HB2 0.02 -0.03 -0.02 -0.04 2.88 2.80 2d3iA1 ASN 495 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 2d3iA1 ASN 495 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2d3iA1 ASN 495 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 2d3iA1 SER 496 H 0.02 0.39 -0.46 -0.55 8.46 7.87 2d3iA1 SER 496 HA 0.05 0.10 0.46 -0.75 4.49 4.34 2d3iA1 SER 496 HB2 0.06 -0.10 0.13 -0.04 3.95 4.00 2d3iA1 SER 496 HB3 0.03 -0.03 0.09 -0.04 3.93 3.98 2d3iA1 ARG 497 H 0.08 0.18 0.21 -0.55 8.46 8.37 2d3iA1 ARG 497 HA 0.07 0.16 0.60 -0.75 4.34 4.42 2d3iA1 ARG 497 HB2 0.12 0.12 0.19 -0.04 1.90 2.28 2d3iA1 ARG 497 HB3 0.10 0.12 0.23 -0.04 1.80 2.21 2d3iA1 ARG 497 HG2 0.06 0.00 0.10 -0.04 1.67 1.79 2d3iA1 ARG 497 HG3 0.07 -0.10 0.14 -0.04 1.67 1.74 2d3iA1 ARG 497 HD2 0.05 -0.08 0.08 -0.04 3.22 3.23 2d3iA1 ARG 497 HD3 0.08 0.17 0.14 -0.04 3.22 3.57 2d3iA1 LEU 498 H 0.12 0.06 -0.18 -0.55 8.37 7.81 2d3iA1 LEU 498 HA 0.19 0.11 0.44 -0.75 4.35 4.34 2d3iA1 LEU 498 HB2 0.12 -0.03 -0.01 -0.04 1.64 1.69 2d3iA1 LEU 498 HB3 0.14 -0.04 0.03 -0.04 1.64 1.73 2d3iA1 LEU 498 HG 0.28 0.02 -0.10 -0.04 1.64 1.80 2d3iA1 LEU 498 HD13 0.43 -0.01 -0.17 -0.04 0.93 1.15 2d3iA1 LEU 498 HD23 0.42 0.02 -0.21 -0.04 0.89 1.07 2d3iA1 CYS 499 H 0.08 0.21 -0.79 -0.55 8.50 7.45 2d3iA1 CYS 499 HA 0.07 -0.04 0.84 -0.75 4.58 4.70 2d3iA1 CYS 499 HB2 0.04 0.32 -0.09 -0.04 2.97 3.20 2d3iA1 CYS 499 HB3 0.04 -0.00 -0.04 -0.04 2.97 2.93 2d3iA1 GLN 500 H 0.08 0.15 -0.03 -0.55 8.47 8.12 2d3iA1 GLN 500 HA 0.05 0.08 0.37 -0.75 4.36 4.11 2d3iA1 GLN 500 HB2 0.08 0.13 0.28 -0.04 2.15 2.59 2d3iA1 GLN 500 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 2d3iA1 GLN 500 HG2 0.04 -0.00 0.08 -0.04 2.40 2.48 2d3iA1 GLN 500 HG3 0.06 0.02 0.11 -0.04 2.39 2.54 2d3iA1 GLN 500 HE21 0.05 0.01 0.02 -0.04 6.97 7.01 2d3iA1 GLN 500 HE22 0.05 -0.01 0.02 -0.04 7.69 7.71 2d3iA1 LEU 501 H 0.10 0.26 -0.45 -0.55 8.37 7.73 2d3iA1 LEU 501 HA 0.10 0.25 0.74 -0.75 4.35 4.68 2d3iA1 LEU 501 HB2 0.09 -0.13 -0.40 -0.04 1.64 1.16 2d3iA1 LEU 501 HB3 0.09 0.03 -0.06 -0.04 1.64 1.66 2d3iA1 LEU 501 HG 0.07 -0.09 -0.22 -0.04 1.64 1.36 2d3iA1 LEU 501 HD13 0.00 0.03 -0.19 -0.04 0.93 0.73 2d3iA1 LEU 501 HD23 0.05 0.04 -0.24 -0.04 0.89 0.71 2d3iA1 CYS 502 H 0.11 0.26 -0.30 -0.55 8.50 8.03 2d3iA1 CYS 502 HA 0.22 -0.02 0.40 -0.75 4.58 4.42 2d3iA1 CYS 502 HB2 0.05 0.30 0.10 -0.04 2.97 3.37 2d3iA1 CYS 502 HB3 0.03 -0.38 0.17 -0.04 2.97 2.75 2d3iA1 GLN 503 H -0.26 -0.11 0.23 -0.55 8.47 7.79 2d3iA1 GLN 503 HA -0.10 0.35 1.01 -0.75 4.36 4.87 2d3iA1 GLN 503 HB2 -0.51 -0.09 0.09 -0.04 2.15 1.60 2d3iA1 GLN 503 HB3 -0.22 0.03 0.10 -0.04 2.02 1.89 2d3iA1 GLN 503 HG2 -0.60 0.04 -0.18 -0.04 2.40 1.61 2d3iA1 GLN 503 HG3 -0.53 -0.02 -0.05 -0.04 2.39 1.75 2d3iA1 GLN 503 HE21 0.04 -0.00 -0.05 -0.04 6.97 6.92 2d3iA1 GLN 503 HE22 0.14 -0.00 -0.08 -0.04 7.69 7.71 2d3iA1 GLY 504 H -0.09 -0.21 0.19 -0.55 8.43 7.78 2d3iA1 GLY 504 HA2 -0.03 0.10 0.12 -0.51 4.01 3.68 2d3iA1 GLY 504 HA3 -0.04 0.12 0.33 -0.51 4.01 3.91 2d3iA1 SER 505 H -0.03 0.72 0.33 -0.55 8.46 8.93 2d3iA1 SER 505 HA -0.04 0.29 0.74 -0.75 4.49 4.73 2d3iA1 SER 505 HB2 -0.09 -0.04 0.15 -0.04 3.95 3.93 2d3iA1 SER 505 HB3 -0.05 -0.06 0.14 -0.04 3.93 3.92 2d3iA1 GLY 506 H -0.04 0.15 -0.03 -0.55 8.43 7.96 2d3iA1 GLY 506 HA2 -0.04 0.05 0.33 -0.51 4.01 3.85 2d3iA1 GLY 506 HA3 -0.03 0.11 0.60 -0.51 4.01 4.17 2d3iA1 GLY 507 H -0.04 -0.07 -0.32 -0.55 8.43 7.46 2d3iA1 GLY 507 HA2 -0.02 0.23 0.79 -0.51 4.01 4.50 2d3iA1 GLY 507 HA3 -0.04 -0.02 0.24 -0.51 4.01 3.68 2d3iA1 ILE 508 H -0.03 0.23 0.07 -0.55 8.25 7.97 2d3iA1 ILE 508 HA -0.02 -0.05 0.51 -0.75 4.18 3.87 2d3iA1 ILE 508 HB -0.01 0.07 -0.26 -0.04 1.89 1.65 2d3iA1 ILE 508 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.41 2d3iA1 ILE 508 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.06 2d3iA1 ILE 508 HG23 -0.01 0.00 0.00 -0.04 0.93 0.88 2d3iA1 ILE 508 HD13 -0.01 -0.02 0.07 -0.04 0.88 0.88 2d3iA1 PRO 509 HA -0.01 0.15 0.37 -0.51 4.44 4.44 2d3iA1 PRO 509 HB2 -0.01 -0.07 0.04 -0.04 2.28 2.20 2d3iA1 PRO 509 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2d3iA1 PRO 509 HG2 -0.00 -0.04 -0.03 -0.04 2.03 1.92 2d3iA1 PRO 509 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 2d3iA1 PRO 509 HD2 -0.01 0.13 0.38 -0.04 3.68 4.14 2d3iA1 PRO 509 HD3 -0.01 0.11 0.21 -0.04 3.65 3.92 2d3iA1 PRO 510 HA -0.02 0.14 0.43 -0.51 4.44 4.48 2d3iA1 PRO 510 HB2 -0.01 -0.13 0.13 -0.04 2.28 2.23 2d3iA1 PRO 510 HB3 -0.02 0.12 0.09 -0.04 2.02 2.17 2d3iA1 PRO 510 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 2d3iA1 PRO 510 HG3 -0.01 0.17 0.12 -0.04 2.03 2.27 2d3iA1 PRO 510 HD2 -0.01 0.07 0.21 -0.04 3.68 3.92 2d3iA1 PRO 510 HD3 -0.01 0.14 0.24 -0.04 3.65 3.98 2d3iA1 GLU 511 H -0.01 0.16 -0.08 -0.55 8.60 8.13 2d3iA1 GLU 511 HA -0.00 0.06 0.25 -0.75 4.29 3.85 2d3iA1 GLU 511 HB2 0.01 0.23 -0.10 -0.04 2.09 2.19 2d3iA1 GLU 511 HB3 0.03 -0.12 0.17 -0.04 1.99 2.03 2d3iA1 GLU 511 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2d3iA1 GLU 511 HG3 0.01 0.08 -0.30 -0.04 2.34 2.10 2d3iA1 LYS 512 H -0.01 0.08 -0.19 -0.55 8.42 7.75 2d3iA1 LYS 512 HA -0.02 -0.11 0.45 -0.75 4.32 3.89 2d3iA1 LYS 512 HB2 -0.01 0.06 -0.12 -0.04 1.87 1.75 2d3iA1 LYS 512 HB3 -0.00 0.02 0.01 -0.04 1.79 1.78 2d3iA1 LYS 512 HG2 0.01 0.03 -0.28 -0.04 1.46 1.17 2d3iA1 LYS 512 HG3 -0.01 -0.12 -0.36 -0.04 1.46 0.93 2d3iA1 LYS 512 HD2 -0.00 -0.00 -0.12 -0.04 1.69 1.53 2d3iA1 LYS 512 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.51 2d3iA1 LYS 512 HE2 0.03 0.18 -0.07 -0.04 2.99 3.09 2d3iA1 LYS 512 HE3 0.02 0.37 -0.09 -0.04 2.99 3.25 2d3iA1 CYS 513 H 0.00 -0.02 0.20 -0.55 8.50 8.14 2d3iA1 CYS 513 HA 0.04 -0.03 0.35 -0.75 4.58 4.19 2d3iA1 CYS 513 HB2 0.02 0.08 -0.38 -0.04 2.97 2.64 2d3iA1 CYS 513 HB3 0.00 0.13 0.09 -0.04 2.97 3.15 2d3iA1 VAL 514 H -0.02 0.28 -0.44 -0.55 8.24 7.52 2d3iA1 VAL 514 HA -0.05 0.07 0.44 -0.75 4.13 3.84 2d3iA1 VAL 514 HB -0.04 0.07 -0.03 -0.04 2.12 2.08 2d3iA1 VAL 514 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.87 2d3iA1 VAL 514 HG23 -0.12 -0.01 -0.08 -0.04 0.95 0.69 2d3iA1 ALA 515 H -0.10 0.15 0.14 -0.55 8.40 8.04 2d3iA1 ALA 515 HA -0.01 0.19 0.70 -0.75 4.34 4.46 2d3iA1 ALA 515 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 2d3iA1 SER 516 H -0.69 0.61 0.04 -0.55 8.46 7.87 2d3iA1 SER 516 HA -1.08 0.11 0.53 -0.75 4.49 3.29 2d3iA1 SER 516 HB2 -0.44 -0.01 0.03 -0.04 3.95 3.48 2d3iA1 SER 516 HB3 -0.41 0.26 -0.21 -0.04 3.93 3.53 2d3iA1 SER 517 H -0.26 0.20 0.14 -0.55 8.46 7.99 2d3iA1 SER 517 HA 0.17 0.20 0.37 -0.75 4.49 4.47 2d3iA1 SER 517 HB2 0.14 0.12 0.11 -0.04 3.95 4.28 2d3iA1 SER 517 HB3 0.13 0.03 0.13 -0.04 3.93 4.17 2d3iA1 HIS 518 H -0.09 -0.09 -0.60 -0.55 8.41 7.08 2d3iA1 HIS 518 HA -0.03 0.10 0.41 -0.75 4.63 4.36 2d3iA1 HIS 518 HB2 -0.10 -0.03 -0.01 -0.04 3.26 3.08 2d3iA1 HIS 518 HB3 -0.05 0.09 0.02 -0.04 3.20 3.21 2d3iA1 HIS 518 HD2 -0.04 -0.03 -0.07 -0.04 6.97 6.79 2d3iA1 HIS 518 HE1 -0.03 0.11 0.04 -0.04 7.75 7.82 2d3iA1 GLU 519 H -0.04 0.37 -0.18 -0.55 8.60 8.21 2d3iA1 GLU 519 HA -0.01 0.05 0.56 -0.75 4.29 4.13 2d3iA1 GLU 519 HB2 0.00 -0.03 0.20 -0.04 2.09 2.22 2d3iA1 GLU 519 HB3 0.04 0.16 0.29 -0.04 1.99 2.44 2d3iA1 GLU 519 HG2 0.11 0.06 -0.00 -0.04 2.34 2.47 2d3iA1 GLU 519 HG3 0.14 -0.12 -0.23 -0.04 2.34 2.08 2d3iA1 LYS 520 H -0.10 0.49 0.18 -0.55 8.42 8.44 2d3iA1 LYS 520 HA -0.01 0.11 0.34 -0.75 4.32 4.00 2d3iA1 LYS 520 HB2 -0.18 0.25 0.15 -0.04 1.87 2.04 2d3iA1 LYS 520 HB3 -0.53 -0.13 0.09 -0.04 1.79 1.17 2d3iA1 LYS 520 HG2 -0.30 0.01 -0.04 -0.04 1.46 1.08 2d3iA1 LYS 520 HG3 -0.12 -0.04 0.06 -0.04 1.46 1.32 2d3iA1 LYS 520 HD2 -0.08 0.07 -0.01 -0.04 1.69 1.63 2d3iA1 LYS 520 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.57 2d3iA1 LYS 520 HE2 0.02 -0.06 0.06 -0.04 2.99 2.97 2d3iA1 LYS 520 HE3 -0.03 0.07 0.04 -0.04 2.99 3.04 2d3iA1 TYR 521 H -0.01 -0.09 -0.30 -0.55 8.29 7.34 2d3iA1 TYR 521 HA -0.08 0.31 0.86 -0.75 4.56 4.90 2d3iA1 TYR 521 HB2 0.01 -0.12 0.01 -0.04 3.06 2.91 2d3iA1 TYR 521 HB3 -0.04 0.03 0.03 -0.04 2.98 2.96 2d3iA1 TYR 521 HD2 -0.10 0.05 -0.19 -0.04 7.15 6.87 2d3iA1 TYR 521 HE2 -0.13 0.24 -0.10 -0.04 6.85 6.81 2d3iA1 PHE 522 H 0.24 0.57 -0.27 -0.55 8.34 8.33 2d3iA1 PHE 522 HA 0.04 0.24 0.73 -0.75 4.62 4.88 2d3iA1 PHE 522 HB2 0.02 -0.04 0.17 -0.04 3.15 3.26 2d3iA1 PHE 522 HB3 0.03 0.19 0.12 -0.04 3.06 3.36 2d3iA1 PHE 522 HD2 0.01 0.06 -0.11 -0.04 7.28 7.20 2d3iA1 PHE 522 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.22 2d3iA1 PHE 522 HZ -0.02 -0.04 -0.10 -0.04 7.32 7.12 2d3iA1 GLY 523 H -0.83 0.56 0.32 -0.55 8.43 7.94 2d3iA1 GLY 523 HA2 -0.71 -0.05 0.36 -0.51 4.01 3.10 2d3iA1 GLY 523 HA3 -0.35 0.14 0.51 -0.51 4.01 3.81 2d3iA1 TYR 524 H -0.26 0.13 0.14 -0.55 8.29 7.75 2d3iA1 TYR 524 HA -0.04 0.09 0.43 -0.75 4.56 4.28 2d3iA1 TYR 524 HB2 -0.07 0.02 0.12 -0.04 3.06 3.09 2d3iA1 TYR 524 HB3 -0.07 -0.01 0.04 -0.04 2.98 2.90 2d3iA1 TYR 524 HD2 -0.05 0.02 0.08 -0.04 7.15 7.17 2d3iA1 TYR 524 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.76 2d3iA1 THR 525 H 0.12 0.09 -0.09 -0.55 8.28 7.84 2d3iA1 THR 525 HA 0.11 0.09 0.46 -0.75 4.39 4.30 2d3iA1 THR 525 HB 0.14 0.07 0.09 -0.04 4.32 4.58 2d3iA1 THR 525 HG23 0.35 0.05 -0.07 -0.04 1.22 1.51 2d3iA1 GLY 526 H 0.03 0.06 -0.44 -0.55 8.43 7.52 2d3iA1 GLY 526 HA2 -0.01 0.17 0.43 -0.51 4.01 4.09 2d3iA1 GLY 526 HA3 0.06 0.21 -0.21 -0.51 4.01 3.55 2d3iA1 ALA 527 H -0.04 0.43 -0.45 -0.55 8.40 7.79 2d3iA1 ALA 527 HA -0.14 0.10 0.30 -0.75 4.34 3.85 2d3iA1 ALA 527 HB3 -0.05 0.01 -0.24 -0.04 1.41 1.09 2d3iA1 LEU 528 H -0.08 0.23 -0.50 -0.55 8.37 7.46 2d3iA1 LEU 528 HA -0.16 0.04 0.37 -0.75 4.35 3.84 2d3iA1 LEU 528 HB2 -0.05 -0.06 0.01 -0.04 1.64 1.50 2d3iA1 LEU 528 HB3 0.07 0.16 0.07 -0.04 1.64 1.89 2d3iA1 LEU 528 HG 0.11 0.05 -0.26 -0.04 1.64 1.50 2d3iA1 LEU 528 HD13 -0.56 -0.02 -0.09 -0.04 0.93 0.22 2d3iA1 LEU 528 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.66 2d3iA1 ARG 529 H -0.42 0.47 -0.18 -0.55 8.46 7.77 2d3iA1 ARG 529 HA -0.98 0.04 0.35 -0.75 4.34 3.00 2d3iA1 ARG 529 HB2 -1.80 0.02 0.11 -0.04 1.90 0.18 2d3iA1 ARG 529 HB3 -0.53 0.19 0.14 -0.04 1.80 1.56 2d3iA1 ARG 529 HG2 -0.39 -0.00 -0.22 -0.04 1.67 1.01 2d3iA1 ARG 529 HG3 -1.61 -0.05 -0.01 -0.04 1.67 -0.04 2d3iA1 ARG 529 HD2 -1.64 -0.06 -0.01 -0.04 3.22 1.47 2d3iA1 ARG 529 HD3 -0.38 0.14 -0.02 -0.04 3.22 2.92 2d3iA1 CYS 530 H -0.56 0.50 -0.21 -0.55 8.50 7.68 2d3iA1 CYS 530 HA -1.29 0.04 0.32 -0.75 4.58 2.90 2d3iA1 CYS 530 HB2 -1.53 -0.01 0.07 -0.04 2.97 1.46 2d3iA1 CYS 530 HB3 -0.49 0.09 0.10 -0.04 2.97 2.63 2d3iA1 LEU 531 H -0.27 0.32 -0.63 -0.55 8.37 7.24 2d3iA1 LEU 531 HA -0.14 -0.08 0.30 -0.75 4.35 3.68 2d3iA1 LEU 531 HB2 -0.16 -0.05 -0.10 -0.04 1.64 1.28 2d3iA1 LEU 531 HB3 -0.10 0.20 0.07 -0.04 1.64 1.77 2d3iA1 LEU 531 HG 0.13 0.06 -0.47 -0.04 1.64 1.33 2d3iA1 LEU 531 HD13 -0.05 -0.00 -0.42 -0.04 0.93 0.41 2d3iA1 LEU 531 HD23 -0.03 -0.04 -0.34 -0.04 0.89 0.45 2d3iA1 VAL 532 H -0.05 0.43 -0.08 -0.55 8.24 7.98 2d3iA1 VAL 532 HA 0.15 0.03 0.42 -0.75 4.13 3.98 2d3iA1 VAL 532 HB 0.15 0.03 0.15 -0.04 2.12 2.41 2d3iA1 VAL 532 HG13 0.25 0.01 -0.06 -0.04 0.97 1.13 2d3iA1 VAL 532 HG23 0.49 0.02 -0.02 -0.04 0.95 1.39 2d3iA1 GLU 533 H -0.11 0.64 -0.07 -0.55 8.60 8.50 2d3iA1 GLU 533 HA 0.04 0.14 0.72 -0.75 4.29 4.43 2d3iA1 GLU 533 HB2 -0.04 -0.02 -0.00 -0.04 2.09 1.99 2d3iA1 GLU 533 HB3 0.08 -0.03 -0.01 -0.04 1.99 1.99 2d3iA1 GLU 533 HG2 0.09 0.01 -0.04 -0.04 2.34 2.35 2d3iA1 GLU 533 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.27 2d3iA1 LYS 534 H -0.13 0.56 0.02 -0.55 8.42 8.31 2d3iA1 LYS 534 HA -0.01 0.17 0.72 -0.75 4.32 4.44 2d3iA1 LYS 534 HB2 -0.05 -0.04 -0.04 -0.04 1.87 1.70 2d3iA1 LYS 534 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 2d3iA1 LYS 534 HG2 0.04 0.08 -0.00 -0.04 1.46 1.54 2d3iA1 LYS 534 HG3 0.07 -0.12 -0.64 -0.04 1.46 0.73 2d3iA1 LYS 534 HD2 0.20 0.04 -0.05 -0.04 1.69 1.83 2d3iA1 LYS 534 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 2d3iA1 LYS 534 HE2 0.10 -0.05 -0.06 -0.04 2.99 2.94 2d3iA1 LYS 534 HE3 0.07 0.00 -0.03 -0.04 2.99 3.00 2d3iA1 GLY 535 H -0.12 0.35 0.29 -0.55 8.43 8.40 2d3iA1 GLY 535 HA2 -0.07 0.13 0.75 -0.51 4.01 4.31 2d3iA1 GLY 535 HA3 -0.13 -0.08 0.13 -0.51 4.01 3.42 2d3iA1 ASP 536 H -0.10 0.53 0.31 -0.55 8.40 8.59 2d3iA1 ASP 536 HA -0.03 0.18 0.91 -0.75 4.63 4.94 2d3iA1 ASP 536 HB2 -0.03 0.11 0.21 -0.04 2.71 2.95 2d3iA1 ASP 536 HB3 -0.01 -0.05 0.11 -0.04 2.70 2.71 2d3iA1 VAL 537 H -0.20 0.22 0.27 -0.55 8.24 7.98 2d3iA1 VAL 537 HA -0.17 0.37 0.81 -0.75 4.13 4.39 2d3iA1 VAL 537 HB -0.11 0.06 -0.26 -0.04 2.12 1.77 2d3iA1 VAL 537 HG13 -0.42 -0.00 -0.09 -0.04 0.97 0.42 2d3iA1 VAL 537 HG23 -0.39 -0.01 -0.18 -0.04 0.95 0.34 2d3iA1 ALA 538 H -0.29 0.72 0.37 -0.55 8.40 8.65 2d3iA1 ALA 538 HA -0.40 0.26 1.06 -0.75 4.34 4.51 2d3iA1 ALA 538 HB3 -0.19 -0.02 -0.09 -0.04 1.41 1.07 2d3iA1 PHE 539 H -0.15 0.65 0.32 -0.55 8.34 8.61 2d3iA1 PHE 539 HA 0.03 0.31 1.07 -0.75 4.62 5.27 2d3iA1 PHE 539 HB2 0.00 -0.07 0.37 -0.04 3.15 3.41 2d3iA1 PHE 539 HB3 0.09 0.27 0.20 -0.04 3.06 3.58 2d3iA1 PHE 539 HD2 -0.30 0.04 -0.05 -0.04 7.28 6.93 2d3iA1 PHE 539 HE2 0.11 0.00 -0.13 -0.04 7.38 7.33 2d3iA1 PHE 539 HZ 0.27 0.05 -0.15 -0.04 7.32 7.44 2d3iA1 ILE 540 H 0.12 0.46 0.13 -0.55 8.25 8.41 2d3iA1 ILE 540 HA 0.31 0.02 0.79 -0.75 4.18 4.54 2d3iA1 ILE 540 HB 0.11 -0.28 0.21 -0.04 1.89 1.89 2d3iA1 ILE 540 HG12 0.00 0.09 -0.14 -0.04 1.49 1.40 2d3iA1 ILE 540 HG13 -0.02 0.14 -0.14 -0.04 1.21 1.15 2d3iA1 ILE 540 HG23 0.04 0.02 -0.27 -0.04 0.93 0.68 2d3iA1 ILE 540 HD13 -0.10 -0.00 -0.14 -0.04 0.88 0.59 2d3iA1 GLN 541 H -0.04 0.07 0.20 -0.55 8.47 8.15 2d3iA1 GLN 541 HA 0.11 0.42 1.12 -0.75 4.36 5.25 2d3iA1 GLN 541 HB2 -0.06 0.04 0.20 -0.04 2.15 2.28 2d3iA1 GLN 541 HB3 -0.37 -0.04 0.07 -0.04 2.02 1.63 2d3iA1 GLN 541 HG2 -0.79 -0.02 0.09 -0.04 2.40 1.65 2d3iA1 GLN 541 HG3 -0.55 -0.27 -0.12 -0.04 2.39 1.41 2d3iA1 GLN 541 HE21 -0.79 -0.01 -0.01 -0.04 6.97 6.12 2d3iA1 GLN 541 HE22 -0.77 -0.00 -0.02 -0.04 7.69 6.85 2d3iA1 HIS 542 H 0.14 0.39 0.31 -0.55 8.41 8.71 2d3iA1 HIS 542 HA -0.18 0.13 0.31 -0.75 4.63 4.13 2d3iA1 HIS 542 HB2 -1.54 0.08 0.07 -0.04 3.26 1.83 2d3iA1 HIS 542 HB3 -0.26 0.02 0.14 -0.04 3.20 3.05 2d3iA1 HIS 542 HD2 -0.97 0.07 -0.16 -0.04 6.97 5.87 2d3iA1 HIS 542 HE1 -0.07 0.06 0.07 -0.04 7.75 7.77 2d3iA1 SER 543 H -0.81 -0.03 -0.29 -0.55 8.46 6.79 2d3iA1 SER 543 HA -0.33 0.27 0.79 -0.75 4.49 4.48 2d3iA1 SER 543 HB2 -0.32 0.09 0.09 -0.04 3.95 3.76 2d3iA1 SER 543 HB3 -0.77 0.06 0.03 -0.04 3.93 3.20 2d3iA1 THR 544 H -0.28 0.31 -0.18 -0.55 8.28 7.58 2d3iA1 THR 544 HA -0.15 0.01 0.22 -0.75 4.39 3.72 2d3iA1 THR 544 HB -0.11 0.11 0.03 -0.04 4.32 4.31 2d3iA1 THR 544 HG23 -0.02 0.05 -0.25 -0.04 1.22 0.96 2d3iA1 VAL 545 H -0.12 0.17 -0.22 -0.55 8.24 7.52 2d3iA1 VAL 545 HA -0.13 0.11 0.29 -0.75 4.13 3.65 2d3iA1 VAL 545 HB -0.03 -0.01 -0.01 -0.04 2.12 2.03 2d3iA1 VAL 545 HG13 0.09 0.03 -0.14 -0.04 0.97 0.92 2d3iA1 VAL 545 HG23 -0.25 0.01 -0.06 -0.04 0.95 0.61 2d3iA1 GLU 546 H -0.06 0.06 -0.29 -0.55 8.60 7.76 2d3iA1 GLU 546 HA -0.00 0.01 0.34 -0.75 4.29 3.87 2d3iA1 GLU 546 HB2 -0.06 -0.06 0.16 -0.04 2.09 2.09 2d3iA1 GLU 546 HB3 -0.06 0.06 0.05 -0.04 1.99 1.99 2d3iA1 GLU 546 HG2 0.03 -0.05 0.02 -0.04 2.34 2.29 2d3iA1 GLU 546 HG3 0.03 -0.00 0.03 -0.04 2.34 2.35 2d3iA1 GLU 547 H -0.09 0.61 -0.06 -0.55 8.60 8.51 2d3iA1 GLU 547 HA -0.05 0.07 0.30 -0.75 4.29 3.85 2d3iA1 GLU 547 HB2 -0.07 0.02 -0.01 -0.04 2.09 1.99 2d3iA1 GLU 547 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.86 2d3iA1 GLU 547 HG2 -0.10 0.07 -0.02 -0.04 2.34 2.25 2d3iA1 GLU 547 HG3 -0.16 0.19 -0.06 -0.04 2.34 2.27 2d3iA1 ASN 548 H -0.03 0.31 -0.53 -0.55 8.53 7.73 2d3iA1 ASN 548 HA -0.07 0.17 0.94 -0.75 4.76 5.05 2d3iA1 ASN 548 HB2 0.03 0.04 0.02 -0.04 2.88 2.93 2d3iA1 ASN 548 HB3 -0.11 -0.05 0.14 -0.04 2.79 2.73 2d3iA1 ASN 548 HD21 0.07 -0.22 -0.08 -0.04 7.03 6.77 2d3iA1 ASN 548 HD22 0.02 0.63 0.04 -0.04 7.74 8.38 2d3iA1 THR 549 H -0.02 0.47 -0.14 -0.55 8.28 8.04 2d3iA1 THR 549 HA -0.03 0.30 0.87 -0.75 4.39 4.78 2d3iA1 THR 549 HB 0.03 -0.22 0.12 -0.04 4.32 4.21 2d3iA1 THR 549 HG23 0.12 0.00 -0.45 -0.04 1.22 0.85 2d3iA1 GLY 550 H -0.01 0.22 0.20 -0.55 8.43 8.29 2d3iA1 GLY 550 HA2 -0.01 0.02 0.37 -0.51 4.01 3.87 2d3iA1 GLY 550 HA3 -0.01 0.07 0.44 -0.51 4.01 4.00 2d3iA1 GLY 551 H -0.05 0.15 -0.25 -0.55 8.43 7.74 2d3iA1 GLY 551 HA2 -0.07 0.17 0.21 -0.51 4.01 3.81 2d3iA1 GLY 551 HA3 -0.04 0.04 0.28 -0.51 4.01 3.77 2d3iA1 LYS 552 H -0.05 0.43 -0.84 -0.55 8.42 7.41 2d3iA1 LYS 552 HA -0.04 0.03 0.36 -0.75 4.32 3.92 2d3iA1 LYS 552 HB2 -0.04 0.18 -0.01 -0.04 1.87 1.96 2d3iA1 LYS 552 HB3 -0.04 -0.07 0.09 -0.04 1.79 1.73 2d3iA1 LYS 552 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 2d3iA1 LYS 552 HG3 -0.03 0.12 0.03 -0.04 1.46 1.54 2d3iA1 LYS 552 HD2 -0.03 -0.07 0.03 -0.04 1.69 1.58 2d3iA1 LYS 552 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 2d3iA1 LYS 552 HE2 -0.03 0.14 0.02 -0.04 2.99 3.08 2d3iA1 LYS 552 HE3 -0.03 -0.19 -0.13 -0.04 2.99 2.60 2d3iA1 ASN 553 H -0.11 0.16 -0.56 -0.55 8.53 7.48 2d3iA1 ASN 553 HA -0.08 0.10 0.83 -0.75 4.76 4.86 2d3iA1 ASN 553 HB2 -0.12 0.06 0.01 -0.04 2.88 2.79 2d3iA1 ASN 553 HB3 -0.31 0.13 0.06 -0.04 2.79 2.63 2d3iA1 ASN 553 HD21 0.20 -0.00 -0.02 -0.04 7.03 7.17 2d3iA1 ASN 553 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 2d3iA1 LYS 554 H -0.07 0.17 -0.01 -0.55 8.42 7.95 2d3iA1 LYS 554 HA -0.11 0.24 0.64 -0.75 4.32 4.33 2d3iA1 LYS 554 HB2 -0.04 -0.04 0.07 -0.04 1.87 1.82 2d3iA1 LYS 554 HB3 -0.04 -0.01 0.17 -0.04 1.79 1.86 2d3iA1 LYS 554 HG2 -0.05 0.11 -0.07 -0.04 1.46 1.40 2d3iA1 LYS 554 HG3 -0.05 0.05 -0.11 -0.04 1.46 1.31 2d3iA1 LYS 554 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.58 2d3iA1 LYS 554 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2d3iA1 LYS 554 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 2d3iA1 LYS 554 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 2d3iA1 ALA 555 H -0.25 0.09 -0.57 -0.55 8.40 7.12 2d3iA1 ALA 555 HA -0.03 0.15 0.59 -0.75 4.34 4.29 2d3iA1 ALA 555 HB3 -0.17 0.01 0.03 -0.04 1.41 1.24 2d3iA1 ASP 556 H 0.03 0.19 0.17 -0.55 8.40 8.24 2d3iA1 ASP 556 HA -0.02 0.11 0.33 -0.75 4.63 4.30 2d3iA1 ASP 556 HB2 0.12 -0.05 0.15 -0.04 2.71 2.89 2d3iA1 ASP 556 HB3 0.08 0.07 -0.02 -0.04 2.70 2.79 2d3iA1 TRP 557 H 0.26 0.03 -0.23 -0.55 7.97 7.48 2d3iA1 TRP 557 HA 0.04 0.14 0.38 -0.75 4.62 4.43 2d3iA1 TRP 557 HB2 0.07 0.07 0.04 -0.04 3.23 3.36 2d3iA1 TRP 557 HB3 0.06 -0.00 0.05 -0.04 3.23 3.30 2d3iA1 TRP 557 HD1 0.05 -0.03 -0.01 -0.04 7.22 7.19 2d3iA1 TRP 557 HE1 0.06 0.02 -0.02 -0.04 10.20 10.21 2d3iA1 TRP 557 HE3 0.07 0.05 -0.25 -0.04 7.59 7.42 2d3iA1 TRP 557 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.40 2d3iA1 TRP 557 HZ3 0.05 0.01 -0.18 -0.04 7.13 6.97 2d3iA1 TRP 557 HH2 -0.00 -0.04 -0.06 -0.04 7.19 7.05 2d3iA1 ALA 558 H -0.95 0.21 -0.28 -0.55 8.40 6.83 2d3iA1 ALA 558 HA -0.37 0.20 1.06 -0.75 4.34 4.48 2d3iA1 ALA 558 HB3 -1.80 0.03 0.04 -0.04 1.41 -0.36 2d3iA1 LYS 559 H -0.30 0.65 0.02 -0.55 8.42 8.24 2d3iA1 LYS 559 HA -0.17 0.25 0.41 -0.75 4.32 4.06 2d3iA1 LYS 559 HB2 -0.08 -0.04 0.03 -0.04 1.87 1.74 2d3iA1 LYS 559 HB3 -0.12 -0.04 -0.23 -0.04 1.79 1.36 2d3iA1 LYS 559 HG2 -0.09 0.23 0.04 -0.04 1.46 1.60 2d3iA1 LYS 559 HG3 -0.06 -0.03 -0.18 -0.04 1.46 1.16 2d3iA1 LYS 559 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.52 2d3iA1 LYS 559 HD3 -0.04 -0.04 -0.19 -0.04 1.68 1.37 2d3iA1 LYS 559 HE2 -0.00 0.07 0.10 -0.04 2.99 3.11 2d3iA1 LYS 559 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2d3iA1 ASN 560 H -0.10 0.05 -0.68 -0.55 8.53 7.26 2d3iA1 ASN 560 HA -0.05 0.20 0.95 -0.75 4.76 5.11 2d3iA1 ASN 560 HB2 -0.02 0.03 -0.04 -0.04 2.88 2.80 2d3iA1 ASN 560 HB3 -0.02 -0.04 0.13 -0.04 2.79 2.81 2d3iA1 ASN 560 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.86 2d3iA1 ASN 560 HD22 -0.02 0.03 -0.09 -0.04 7.74 7.62 2d3iA1 LEU 561 H -0.09 0.57 0.01 -0.55 8.37 8.32 2d3iA1 LEU 561 HA 0.02 0.04 0.53 -0.75 4.35 4.18 2d3iA1 LEU 561 HB2 -0.05 0.24 0.29 -0.04 1.64 2.08 2d3iA1 LEU 561 HB3 0.16 -0.06 -0.05 -0.04 1.64 1.64 2d3iA1 LEU 561 HG 0.25 -0.03 0.07 -0.04 1.64 1.88 2d3iA1 LEU 561 HD13 0.09 -0.02 0.12 -0.04 0.93 1.08 2d3iA1 LEU 561 HD23 0.32 -0.03 -0.00 -0.04 0.89 1.14 2d3iA1 GLN 562 H -0.01 0.19 0.24 -0.55 8.47 8.35 2d3iA1 GLN 562 HA 0.02 0.12 0.97 -0.75 4.36 4.72 2d3iA1 GLN 562 HB2 -0.04 0.05 0.12 -0.04 2.15 2.24 2d3iA1 GLN 562 HB3 -0.01 -0.16 0.04 -0.04 2.02 1.85 2d3iA1 GLN 562 HG2 -0.01 0.19 -0.23 -0.04 2.40 2.30 2d3iA1 GLN 562 HG3 -0.02 0.05 0.00 -0.04 2.39 2.38 2d3iA1 GLN 562 HE21 -0.01 -0.02 0.06 -0.04 6.97 6.97 2d3iA1 GLN 562 HE22 -0.01 0.13 0.00 -0.04 7.69 7.77 2d3iA1 MET 563 H 0.04 0.18 0.17 -0.55 8.47 8.32 2d3iA1 MET 563 HA 0.18 0.12 0.35 -0.75 4.52 4.41 2d3iA1 MET 563 HB2 0.05 0.05 0.11 -0.04 2.15 2.33 2d3iA1 MET 563 HB3 0.05 -0.00 0.10 -0.04 2.03 2.13 2d3iA1 MET 563 HG2 0.08 -0.03 -0.11 -0.04 2.63 2.52 2d3iA1 MET 563 HG3 0.08 -0.01 -0.06 -0.04 2.56 2.52 2d3iA1 MET 563 HE3 0.03 0.02 -0.03 -0.04 2.10 2.08 2d3iA1 ASP 564 H 0.02 0.08 -0.11 -0.55 8.40 7.85 2d3iA1 ASP 564 HA 0.03 0.13 0.50 -0.75 4.63 4.53 2d3iA1 ASP 564 HB2 0.00 -0.06 0.11 -0.04 2.71 2.72 2d3iA1 ASP 564 HB3 -0.02 0.07 0.00 -0.04 2.70 2.71 2d3iA1 ASP 565 H -0.08 0.36 -0.67 -0.55 8.40 7.46 2d3iA1 ASP 565 HA -0.20 0.09 0.59 -0.75 4.63 4.35 2d3iA1 ASP 565 HB2 -0.56 0.21 0.14 -0.04 2.71 2.46 2d3iA1 ASP 565 HB3 -0.59 -0.00 0.18 -0.04 2.70 2.25 2d3iA1 PHE 566 H 0.04 0.30 -0.26 -0.55 8.34 7.87 2d3iA1 PHE 566 HA 0.01 0.23 1.02 -0.75 4.62 5.13 2d3iA1 PHE 566 HB2 0.02 -0.02 0.03 -0.04 3.15 3.14 2d3iA1 PHE 566 HB3 0.01 -0.02 0.08 -0.04 3.06 3.10 2d3iA1 PHE 566 HD2 0.02 0.07 -0.13 -0.04 7.28 7.20 2d3iA1 PHE 566 HE2 0.04 0.02 -0.15 -0.04 7.38 7.25 2d3iA1 PHE 566 HZ 0.12 0.03 -0.08 -0.04 7.32 7.34 2d3iA1 GLU 567 H 0.19 0.54 0.28 -0.55 8.60 9.07 2d3iA1 GLU 567 HA 0.09 0.01 0.77 -0.75 4.29 4.40 2d3iA1 GLU 567 HB2 0.06 0.07 -0.13 -0.04 2.09 2.05 2d3iA1 GLU 567 HB3 0.05 0.03 0.01 -0.04 1.99 2.05 2d3iA1 GLU 567 HG2 0.05 -0.04 0.12 -0.04 2.34 2.42 2d3iA1 GLU 567 HG3 0.03 -0.01 -0.23 -0.04 2.34 2.10 2d3iA1 LEU 568 H 0.05 0.61 0.22 -0.55 8.37 8.70 2d3iA1 LEU 568 HA 0.05 0.32 0.96 -0.75 4.35 4.92 2d3iA1 LEU 568 HB2 0.03 -0.07 -0.10 -0.04 1.64 1.46 2d3iA1 LEU 568 HB3 0.04 0.10 -0.03 -0.04 1.64 1.71 2d3iA1 LEU 568 HG 0.07 -0.12 -0.26 -0.04 1.64 1.28 2d3iA1 LEU 568 HD13 0.10 0.07 -0.14 -0.04 0.93 0.92 2d3iA1 LEU 568 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.74 2d3iA1 LEU 569 H 0.06 0.51 0.29 -0.55 8.37 8.68 2d3iA1 LEU 569 HA 0.09 0.24 0.90 -0.75 4.35 4.83 2d3iA1 LEU 569 HB2 0.21 -0.11 0.08 -0.04 1.64 1.79 2d3iA1 LEU 569 HB3 0.25 -0.07 -0.02 -0.04 1.64 1.76 2d3iA1 LEU 569 HG 0.09 0.05 -0.23 -0.04 1.64 1.51 2d3iA1 LEU 569 HD13 0.18 -0.03 -0.33 -0.04 0.93 0.70 2d3iA1 LEU 569 HD23 0.10 0.02 -0.25 -0.04 0.89 0.72 2d3iA1 CYS 570 H 0.04 0.58 0.11 -0.55 8.50 8.69 2d3iA1 CYS 570 HA -0.09 0.10 0.46 -0.75 4.58 4.30 2d3iA1 CYS 570 HB2 -0.00 -0.15 -0.08 -0.04 2.97 2.70 2d3iA1 CYS 570 HB3 -0.04 0.02 0.08 -0.04 2.97 2.99 2d3iA1 THR 571 H -0.18 0.19 0.08 -0.55 8.28 7.82 2d3iA1 THR 571 HA -0.64 0.14 0.40 -0.75 4.39 3.54 2d3iA1 THR 571 HB -0.11 -0.02 0.08 -0.04 4.32 4.22 2d3iA1 THR 571 HG23 -0.08 0.02 -0.03 -0.04 1.22 1.09 2d3iA1 ASP 572 H -0.01 0.05 -0.12 -0.55 8.40 7.77 2d3iA1 ASP 572 HA 0.07 0.15 0.37 -0.75 4.63 4.47 2d3iA1 ASP 572 HB2 0.03 0.06 0.12 -0.04 2.71 2.88 2d3iA1 ASP 572 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 2d3iA1 GLY 573 H 0.13 0.27 -0.90 -0.55 8.43 7.38 2d3iA1 GLY 573 HA2 0.21 -0.12 0.27 -0.51 4.01 3.86 2d3iA1 GLY 573 HA3 0.12 0.19 0.68 -0.51 4.01 4.49 2d3iA1 ARG 574 H 0.06 -0.06 -0.38 -0.55 8.46 7.53 2d3iA1 ARG 574 HA 0.05 0.19 0.53 -0.75 4.34 4.36 2d3iA1 ARG 574 HB2 0.03 0.03 0.15 -0.04 1.90 2.06 2d3iA1 ARG 574 HB3 0.03 0.01 0.01 -0.04 1.80 1.81 2d3iA1 ARG 574 HG2 0.02 -0.16 -0.11 -0.04 1.67 1.38 2d3iA1 ARG 574 HG3 0.02 0.08 -0.37 -0.04 1.67 1.36 2d3iA1 ARG 574 HD2 0.01 0.05 0.02 -0.04 3.22 3.25 2d3iA1 ARG 574 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2d3iA1 ARG 575 H 0.03 0.20 0.22 -0.55 8.46 8.36 2d3iA1 ARG 575 HA 0.05 0.27 1.02 -0.75 4.34 4.92 2d3iA1 ARG 575 HB2 0.04 -0.05 0.06 -0.04 1.90 1.90 2d3iA1 ARG 575 HB3 0.04 0.01 0.07 -0.04 1.80 1.89 2d3iA1 ARG 575 HG2 0.07 0.02 -0.05 -0.04 1.67 1.67 2d3iA1 ARG 575 HG3 0.06 -0.07 -0.41 -0.04 1.67 1.21 2d3iA1 ARG 575 HD2 0.06 0.28 -0.11 -0.04 3.22 3.41 2d3iA1 ARG 575 HD3 0.04 -0.07 -0.05 -0.04 3.22 3.10 2d3iA1 ALA 576 H 0.03 0.54 0.31 -0.55 8.40 8.74 2d3iA1 ALA 576 HA 0.01 0.14 0.67 -0.75 4.34 4.41 2d3iA1 ALA 576 HB3 -0.01 0.00 -0.10 -0.04 1.41 1.27 2d3iA1 ASN 577 H -0.00 0.14 0.17 -0.55 8.53 8.29 2d3iA1 ASN 577 HA 0.03 0.21 0.60 -0.75 4.76 4.85 2d3iA1 ASN 577 HB2 0.00 0.12 0.15 -0.04 2.88 3.12 2d3iA1 ASN 577 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.85 2d3iA1 ASN 577 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2d3iA1 ASN 577 HD22 0.01 0.09 0.07 -0.04 7.74 7.87 2d3iA1 VAL 578 H 0.06 0.34 0.18 -0.55 8.24 8.28 2d3iA1 VAL 578 HA 0.08 0.08 0.26 -0.75 4.13 3.81 2d3iA1 VAL 578 HB 0.08 -0.05 0.04 -0.04 2.12 2.15 2d3iA1 VAL 578 HG13 0.12 0.07 -0.15 -0.04 0.97 0.97 2d3iA1 VAL 578 HG23 0.09 0.01 -0.07 -0.04 0.95 0.94 2d3iA1 MET 579 H 0.03 0.03 -0.60 -0.55 8.47 7.38 2d3iA1 MET 579 HA 0.12 0.18 0.69 -0.75 4.52 4.76 2d3iA1 MET 579 HB2 -0.02 0.02 -0.02 -0.04 2.15 2.08 2d3iA1 MET 579 HB3 -0.02 0.04 0.11 -0.04 2.03 2.12 2d3iA1 MET 579 HG2 0.06 0.02 -0.10 -0.04 2.63 2.58 2d3iA1 MET 579 HG3 0.03 -0.06 -0.05 -0.04 2.56 2.45 2d3iA1 MET 579 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 2d3iA1 ASP 580 H -0.04 0.68 -0.24 -0.55 8.40 8.25 2d3iA1 ASP 580 HA -0.28 0.18 0.78 -0.75 4.63 4.56 2d3iA1 ASP 580 HB2 -0.06 0.08 0.09 -0.04 2.71 2.78 2d3iA1 ASP 580 HB3 -0.11 -0.01 0.14 -0.04 2.70 2.67 2d3iA1 TYR 581 H -0.27 0.26 -0.55 -0.55 8.29 7.19 2d3iA1 TYR 581 HA -0.11 0.25 0.22 -0.75 4.56 4.17 2d3iA1 TYR 581 HB2 -0.12 -0.07 -0.07 -0.04 3.06 2.76 2d3iA1 TYR 581 HB3 -0.03 0.14 0.04 -0.04 2.98 3.08 2d3iA1 TYR 581 HD2 -0.46 0.17 -0.14 -0.04 7.15 6.68 2d3iA1 TYR 581 HE2 -0.12 0.02 -0.03 -0.04 6.85 6.68 2d3iA1 ARG 582 H -0.80 0.14 -0.40 -0.55 8.46 6.85 2d3iA1 ARG 582 HA -0.77 0.05 0.29 -0.75 4.34 3.15 2d3iA1 ARG 582 HB2 -0.35 0.03 -0.05 -0.04 1.90 1.48 2d3iA1 ARG 582 HB3 -0.26 0.05 -0.00 -0.04 1.80 1.54 2d3iA1 ARG 582 HG2 -0.46 -0.02 -0.04 -0.04 1.67 1.10 2d3iA1 ARG 582 HG3 -0.99 -0.04 -0.02 -0.04 1.67 0.58 2d3iA1 ARG 582 HD2 -0.16 0.00 -0.02 -0.04 3.22 3.00 2d3iA1 ARG 582 HD3 -0.25 0.03 -0.02 -0.04 3.22 2.94 2d3iA1 GLU 583 H -0.21 0.39 -0.45 -0.55 8.60 7.78 2d3iA1 GLU 583 HA -0.09 0.19 0.81 -0.75 4.29 4.45 2d3iA1 GLU 583 HB2 -0.10 0.06 0.01 -0.04 2.09 2.03 2d3iA1 GLU 583 HB3 -0.07 -0.01 0.11 -0.04 1.99 1.99 2d3iA1 GLU 583 HG2 -0.08 0.01 -0.02 -0.04 2.34 2.21 2d3iA1 GLU 583 HG3 -0.09 0.05 -0.12 -0.04 2.34 2.14 2d3iA1 CYS 584 H -0.11 0.23 -0.44 -0.55 8.50 7.64 2d3iA1 CYS 584 HA -0.05 0.05 0.58 -0.75 4.58 4.41 2d3iA1 CYS 584 HB2 -0.03 0.07 -0.33 -0.04 2.97 2.63 2d3iA1 CYS 584 HB3 -0.03 -0.00 -0.12 -0.04 2.97 2.78 2d3iA1 ASN 585 H -0.04 0.27 0.02 -0.55 8.53 8.23 2d3iA1 ASN 585 HA 0.00 0.09 0.88 -0.75 4.76 4.98 2d3iA1 ASN 585 HB2 0.15 0.02 0.04 -0.04 2.88 3.05 2d3iA1 ASN 585 HB3 0.02 0.21 -0.15 -0.04 2.79 2.83 2d3iA1 ASN 585 HD21 0.08 0.03 -0.11 -0.04 7.03 7.00 2d3iA1 ASN 585 HD22 -0.21 0.38 -0.03 -0.04 7.74 7.84 2d3iA1 LEU 586 H -0.03 0.44 0.34 -0.55 8.37 8.56 2d3iA1 LEU 586 HA -0.26 0.08 0.50 -0.75 4.35 3.91 2d3iA1 LEU 586 HB2 -0.06 -0.03 -0.06 -0.04 1.64 1.44 2d3iA1 LEU 586 HB3 -0.22 0.01 -0.03 -0.04 1.64 1.36 2d3iA1 LEU 586 HG -0.09 -0.10 -0.09 -0.04 1.64 1.32 2d3iA1 LEU 586 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 2d3iA1 LEU 586 HD23 -0.87 0.02 -0.11 -0.04 0.89 -0.11 2d3iA1 ALA 587 H 0.04 0.21 -0.06 -0.55 8.40 8.04 2d3iA1 ALA 587 HA 0.03 0.10 0.26 -0.75 4.34 3.98 2d3iA1 ALA 587 HB3 -0.00 0.09 0.01 -0.04 1.41 1.46 2d3iA1 GLU 588 H -0.01 0.25 0.15 -0.55 8.60 8.44 2d3iA1 GLU 588 HA -0.48 0.11 0.89 -0.75 4.29 4.05 2d3iA1 GLU 588 HB2 -0.05 0.01 0.05 -0.04 2.09 2.06 2d3iA1 GLU 588 HB3 -0.13 0.01 0.13 -0.04 1.99 1.96 2d3iA1 GLU 588 HG2 -0.38 0.03 -0.18 -0.04 2.34 1.77 2d3iA1 GLU 588 HG3 -1.19 -0.02 -0.06 -0.04 2.34 1.03 2d3iA1 VAL 589 H -0.46 0.68 0.36 -0.55 8.24 8.27 2d3iA1 VAL 589 HA -0.24 0.29 1.10 -0.75 4.13 4.52 2d3iA1 VAL 589 HB -0.53 0.03 0.06 -0.04 2.12 1.64 2d3iA1 VAL 589 HG13 -0.14 -0.01 -0.35 -0.04 0.97 0.44 2d3iA1 VAL 589 HG23 -0.99 -0.01 -0.18 -0.04 0.95 -0.26 2d3iA1 PRO 590 HA -0.17 0.18 0.58 -0.51 4.44 4.52 2d3iA1 PRO 590 HB2 -0.38 0.08 0.07 -0.04 2.28 2.00 2d3iA1 PRO 590 HB3 -0.36 0.24 0.24 -0.04 2.02 2.10 2d3iA1 PRO 590 HG2 -0.52 -0.19 0.12 -0.04 2.03 1.39 2d3iA1 PRO 590 HG3 -0.38 0.10 0.21 -0.04 2.03 1.93 2d3iA1 PRO 590 HD2 -0.60 -0.05 0.29 -0.04 3.68 3.28 2d3iA1 PRO 590 HD3 -0.24 0.29 0.29 -0.04 3.65 3.96 2d3iA1 THR 591 H 0.09 0.24 0.14 -0.55 8.28 8.20 2d3iA1 THR 591 HA 0.72 -0.02 0.49 -0.75 4.39 4.82 2d3iA1 THR 591 HB 0.05 -0.18 0.10 -0.04 4.32 4.25 2d3iA1 THR 591 HG23 0.15 0.03 -0.19 -0.04 1.22 1.17 2d3iA1 HIS 592 H 0.44 0.02 0.15 -0.55 8.41 8.47 2d3iA1 HIS 592 HA 0.24 0.09 0.62 -0.75 4.63 4.83 2d3iA1 HIS 592 HB2 0.23 -0.06 0.06 -0.04 3.26 3.45 2d3iA1 HIS 592 HB3 0.19 0.10 -0.14 -0.04 3.20 3.31 2d3iA1 HIS 592 HD2 0.35 0.05 -0.01 -0.04 6.97 7.31 2d3iA1 HIS 592 HE1 0.07 0.02 -0.02 -0.04 7.75 7.77 2d3iA1 ALA 593 H 0.14 0.48 0.32 -0.55 8.40 8.79 2d3iA1 ALA 593 HA 0.04 0.10 0.99 -0.75 4.34 4.72 2d3iA1 ALA 593 HB3 -0.34 0.04 -0.08 -0.04 1.41 0.99 2d3iA1 VAL 594 H 0.00 0.85 0.38 -0.55 8.24 8.93 2d3iA1 VAL 594 HA 0.02 0.21 0.79 -0.75 4.13 4.40 2d3iA1 VAL 594 HB 0.11 -0.09 0.19 -0.04 2.12 2.30 2d3iA1 VAL 594 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.70 2d3iA1 VAL 594 HG23 0.53 -0.01 -0.13 -0.04 0.95 1.31 2d3iA1 VAL 595 H -0.13 0.49 0.33 -0.55 8.24 8.38 2d3iA1 VAL 595 HA -0.11 0.35 0.95 -0.75 4.13 4.57 2d3iA1 VAL 595 HB -0.10 0.05 -0.26 -0.04 2.12 1.77 2d3iA1 VAL 595 HG13 -0.09 -0.01 -0.31 -0.04 0.97 0.52 2d3iA1 VAL 595 HG23 -0.12 0.01 -0.13 -0.04 0.95 0.67 2d3iA1 VAL 596 H -0.09 0.56 0.30 -0.55 8.24 8.45 2d3iA1 VAL 596 HA -0.15 0.24 0.76 -0.75 4.13 4.22 2d3iA1 VAL 596 HB -0.10 0.00 0.13 -0.04 2.12 2.11 2d3iA1 VAL 596 HG13 -0.11 -0.00 -0.29 -0.04 0.97 0.53 2d3iA1 VAL 596 HG23 -0.06 0.03 -0.29 -0.04 0.95 0.59 2d3iA1 ARG 597 H -0.14 0.22 0.19 -0.55 8.46 8.18 2d3iA1 ARG 597 HA -0.11 0.24 0.62 -0.75 4.34 4.34 2d3iA1 ARG 597 HB2 -0.21 -0.08 0.16 -0.04 1.90 1.73 2d3iA1 ARG 597 HB3 -0.21 -0.03 0.12 -0.04 1.80 1.64 2d3iA1 ARG 597 HG2 -0.21 0.04 0.01 -0.04 1.67 1.47 2d3iA1 ARG 597 HG3 -0.23 0.03 0.05 -0.04 1.67 1.48 2d3iA1 ARG 597 HD2 -0.58 0.23 0.03 -0.04 3.22 2.86 2d3iA1 ARG 597 HD3 -0.61 -0.04 0.05 -0.04 3.22 2.58 2d3iA1 PRO 598 HA -0.02 0.05 0.43 -0.51 4.44 4.38 2d3iA1 PRO 598 HB2 -0.01 -0.00 0.12 -0.04 2.28 2.35 2d3iA1 PRO 598 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2d3iA1 PRO 598 HG2 -0.01 0.08 0.15 -0.04 2.03 2.21 2d3iA1 PRO 598 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 2d3iA1 PRO 598 HD2 -0.05 0.06 0.29 -0.04 3.68 3.94 2d3iA1 PRO 598 HD3 -0.06 0.37 0.44 -0.04 3.65 4.36 2d3iA1 GLU 599 H -0.04 0.16 -0.15 -0.55 8.60 8.03 2d3iA1 GLU 599 HA 0.00 0.09 0.42 -0.75 4.29 4.05 2d3iA1 GLU 599 HB2 -0.01 0.06 -0.07 -0.04 2.09 2.03 2d3iA1 GLU 599 HB3 0.03 0.04 0.12 -0.04 1.99 2.13 2d3iA1 GLU 599 HG2 0.07 0.06 0.03 -0.04 2.34 2.46 2d3iA1 GLU 599 HG3 0.02 -0.01 0.05 -0.04 2.34 2.37 2d3iA1 LYS 600 H -0.06 0.40 -0.40 -0.55 8.42 7.81 2d3iA1 LYS 600 HA -0.02 0.17 0.79 -0.75 4.32 4.50 2d3iA1 LYS 600 HB2 -0.08 0.07 0.10 -0.04 1.87 1.92 2d3iA1 LYS 600 HB3 -0.05 -0.04 0.12 -0.04 1.79 1.78 2d3iA1 LYS 600 HG2 -0.12 -0.09 -0.03 -0.04 1.46 1.18 2d3iA1 LYS 600 HG3 -0.12 0.07 0.08 -0.04 1.46 1.45 2d3iA1 LYS 600 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 2d3iA1 LYS 600 HD3 -0.04 0.05 -0.03 -0.04 1.68 1.62 2d3iA1 LYS 600 HE2 -0.05 0.01 0.03 -0.04 2.99 2.95 2d3iA1 LYS 600 HE3 -0.02 -0.10 0.06 -0.04 2.99 2.89 2d3iA1 ALA 601 H -0.02 0.43 -0.20 -0.55 8.40 8.06 2d3iA1 ALA 601 HA -0.01 -0.01 0.29 -0.75 4.34 3.87 2d3iA1 ALA 601 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 2d3iA1 ASN 602 H 0.01 0.21 -0.24 -0.55 8.53 7.97 2d3iA1 ASN 602 HA 0.02 0.03 0.35 -0.75 4.76 4.41 2d3iA1 ASN 602 HB2 0.02 0.03 0.09 -0.04 2.88 2.98 2d3iA1 ASN 602 HB3 0.02 0.04 0.06 -0.04 2.79 2.86 2d3iA1 ASN 602 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 2d3iA1 ASN 602 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2d3iA1 LYS 603 H 0.01 0.18 -0.17 -0.55 8.42 7.89 2d3iA1 LYS 603 HA 0.03 0.05 0.44 -0.75 4.32 4.08 2d3iA1 LYS 603 HB2 0.02 -0.00 0.12 -0.04 1.87 1.97 2d3iA1 LYS 603 HB3 0.01 0.05 0.12 -0.04 1.79 1.92 2d3iA1 LYS 603 HG2 0.02 -0.13 0.03 -0.04 1.46 1.34 2d3iA1 LYS 603 HG3 0.02 0.10 0.07 -0.04 1.46 1.60 2d3iA1 LYS 603 HD2 0.02 -0.13 -0.27 -0.04 1.69 1.26 2d3iA1 LYS 603 HD3 0.01 0.05 -0.20 -0.04 1.68 1.51 2d3iA1 LYS 603 HE2 0.01 0.20 0.10 -0.04 2.99 3.26 2d3iA1 LYS 603 HE3 0.00 -0.12 0.03 -0.04 2.99 2.87 2d3iA1 ILE 604 H 0.02 0.65 -0.07 -0.55 8.25 8.30 2d3iA1 ILE 604 HA 0.08 0.02 0.32 -0.75 4.18 3.85 2d3iA1 ILE 604 HB 0.02 0.11 -0.01 -0.04 1.89 1.97 2d3iA1 ILE 604 HG12 -0.04 0.04 -0.16 -0.04 1.49 1.29 2d3iA1 ILE 604 HG13 0.05 -0.08 -0.11 -0.04 1.21 1.04 2d3iA1 ILE 604 HG23 0.11 -0.02 -0.27 -0.04 0.93 0.71 2d3iA1 ILE 604 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.81 2d3iA1 ARG 605 H 0.05 0.69 -0.15 -0.55 8.46 8.50 2d3iA1 ARG 605 HA 0.09 -0.03 0.36 -0.75 4.34 4.01 2d3iA1 ARG 605 HB2 0.05 0.12 0.11 -0.04 1.90 2.14 2d3iA1 ARG 605 HB3 0.06 -0.06 -0.04 -0.04 1.80 1.72 2d3iA1 ARG 605 HG2 0.05 -0.09 -0.08 -0.04 1.67 1.51 2d3iA1 ARG 605 HG3 0.03 0.13 0.02 -0.04 1.67 1.81 2d3iA1 ARG 605 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 2d3iA1 ARG 605 HD3 0.05 -0.09 0.02 -0.04 3.22 3.16 2d3iA1 ASP 606 H 0.05 0.47 -0.15 -0.55 8.40 8.22 2d3iA1 ASP 606 HA 0.05 0.00 0.42 -0.75 4.63 4.35 2d3iA1 ASP 606 HB2 0.04 0.15 0.21 -0.04 2.71 3.07 2d3iA1 ASP 606 HB3 0.04 -0.03 0.00 -0.04 2.70 2.67 2d3iA1 LEU 607 H 0.07 0.70 -0.02 -0.55 8.37 8.58 2d3iA1 LEU 607 HA 0.06 0.04 0.44 -0.75 4.35 4.14 2d3iA1 LEU 607 HB2 0.07 0.05 0.04 -0.04 1.64 1.76 2d3iA1 LEU 607 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 2d3iA1 LEU 607 HG 0.03 0.03 -0.19 -0.04 1.64 1.46 2d3iA1 LEU 607 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2d3iA1 LEU 607 HD23 0.03 0.03 0.04 -0.04 0.89 0.95 2d3iA1 LEU 608 H 0.14 0.58 -0.31 -0.55 8.37 8.24 2d3iA1 LEU 608 HA 0.26 0.00 0.42 -0.75 4.35 4.29 2d3iA1 LEU 608 HB2 0.29 0.19 0.09 -0.04 1.64 2.16 2d3iA1 LEU 608 HB3 0.20 0.07 0.03 -0.04 1.64 1.90 2d3iA1 LEU 608 HG 0.29 -0.07 -0.11 -0.04 1.64 1.72 2d3iA1 LEU 608 HD13 0.58 -0.02 -0.06 -0.04 0.93 1.39 2d3iA1 LEU 608 HD23 0.48 -0.02 -0.13 -0.04 0.89 1.17 2d3iA1 GLU 609 H 0.11 0.55 -0.25 -0.55 8.60 8.46 2d3iA1 GLU 609 HA 0.09 -0.03 0.44 -0.75 4.29 4.04 2d3iA1 GLU 609 HB2 0.07 0.03 0.11 -0.04 2.09 2.27 2d3iA1 GLU 609 HB3 0.06 0.17 0.20 -0.04 1.99 2.39 2d3iA1 GLU 609 HG2 0.04 -0.00 -0.23 -0.04 2.34 2.11 2d3iA1 GLU 609 HG3 0.05 -0.07 0.03 -0.04 2.34 2.32 2d3iA1 ARG 610 H 0.07 0.50 -0.15 -0.55 8.46 8.33 2d3iA1 ARG 610 HA 0.02 0.03 0.45 -0.75 4.34 4.09 2d3iA1 ARG 610 HB2 0.05 0.12 0.09 -0.04 1.90 2.12 2d3iA1 ARG 610 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 2d3iA1 ARG 610 HG2 0.03 -0.07 0.03 -0.04 1.67 1.62 2d3iA1 ARG 610 HG3 0.04 0.35 0.11 -0.04 1.67 2.13 2d3iA1 ARG 610 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2d3iA1 ARG 610 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.15 2d3iA1 GLN 611 H 0.14 0.38 -0.33 -0.55 8.47 8.11 2d3iA1 GLN 611 HA 0.17 0.08 0.45 -0.75 4.36 4.31 2d3iA1 GLN 611 HB2 0.35 0.10 0.14 -0.04 2.15 2.70 2d3iA1 GLN 611 HB3 0.66 -0.08 -0.05 -0.04 2.02 2.51 2d3iA1 GLN 611 HG2 0.17 0.31 0.08 -0.04 2.40 2.92 2d3iA1 GLN 611 HG3 0.23 -0.06 -0.06 -0.04 2.39 2.45 2d3iA1 GLN 611 HE21 0.20 0.02 0.02 -0.04 6.97 7.18 2d3iA1 GLN 611 HE22 0.09 0.06 -0.02 -0.04 7.69 7.77 2d3iA1 GLU 612 H 0.11 0.56 -0.16 -0.55 8.60 8.56 2d3iA1 GLU 612 HA -0.04 -0.03 0.28 -0.75 4.29 3.75 2d3iA1 GLU 612 HB2 0.09 0.10 0.11 -0.04 2.09 2.35 2d3iA1 GLU 612 HB3 0.07 0.15 0.04 -0.04 1.99 2.21 2d3iA1 GLU 612 HG2 0.10 -0.05 0.07 -0.04 2.34 2.41 2d3iA1 GLU 612 HG3 0.13 -0.05 0.04 -0.04 2.34 2.42 2d3iA1 LYS 613 H -0.00 0.37 -0.51 -0.55 8.42 7.72 2d3iA1 LYS 613 HA -0.03 0.03 0.47 -0.75 4.32 4.03 2d3iA1 LYS 613 HB2 -0.04 0.21 0.14 -0.04 1.87 2.15 2d3iA1 LYS 613 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.74 2d3iA1 LYS 613 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 2d3iA1 LYS 613 HG3 0.01 0.18 0.09 -0.04 1.46 1.70 2d3iA1 LYS 613 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.57 2d3iA1 LYS 613 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2d3iA1 LYS 613 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2d3iA1 LYS 613 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2d3iA1 ARG 614 H -0.20 0.38 -0.29 -0.55 8.46 7.80 2d3iA1 ARG 614 HA -0.30 -0.03 0.76 -0.75 4.34 4.02 2d3iA1 ARG 614 HB2 -1.00 0.13 0.14 -0.04 1.90 1.13 2d3iA1 ARG 614 HB3 -1.24 -0.01 0.01 -0.04 1.80 0.53 2d3iA1 ARG 614 HG2 -0.24 -0.05 -0.01 -0.04 1.67 1.33 2d3iA1 ARG 614 HG3 -0.20 0.10 0.03 -0.04 1.67 1.55 2d3iA1 ARG 614 HD2 -0.09 -0.02 -0.01 -0.04 3.22 3.06 2d3iA1 ARG 614 HD3 -0.15 0.01 -0.00 -0.04 3.22 3.04 2d3iA1 PHE 615 H -0.18 0.53 0.06 -0.55 8.34 8.20 2d3iA1 PHE 615 HA -0.08 0.27 0.94 -0.75 4.62 4.99 2d3iA1 PHE 615 HB2 -0.14 -0.07 -0.03 -0.04 3.15 2.87 2d3iA1 PHE 615 HB3 -0.14 0.03 -0.02 -0.04 3.06 2.89 2d3iA1 PHE 615 HD2 0.19 0.10 -0.11 -0.04 7.28 7.41 2d3iA1 PHE 615 HE2 0.17 -0.00 -0.09 -0.04 7.38 7.41 2d3iA1 PHE 615 HZ 0.09 0.33 -0.15 -0.04 7.32 7.56 2d3iA1 GLY 616 H -0.06 0.33 -0.06 -0.55 8.43 8.09 2d3iA1 GLY 616 HA2 -0.24 0.03 0.58 -0.51 4.01 3.86 2d3iA1 GLY 616 HA3 0.03 0.12 0.43 -0.51 4.01 4.07 2d3iA1 VAL 617 H 0.17 0.22 0.16 -0.55 8.24 8.24 2d3iA1 VAL 617 HA 0.02 0.11 0.39 -0.75 4.13 3.90 2d3iA1 VAL 617 HB 0.03 0.02 0.14 -0.04 2.12 2.27 2d3iA1 VAL 617 HG13 0.15 -0.01 0.11 -0.04 0.97 1.17 2d3iA1 VAL 617 HG23 0.04 -0.01 0.03 -0.04 0.95 0.97 2d3iA1 ASN 618 H 0.02 -0.01 -0.43 -0.55 8.53 7.56 2d3iA1 ASN 618 HA -0.00 0.23 0.77 -0.75 4.76 5.01 2d3iA1 ASN 618 HB2 0.01 -0.09 -0.08 -0.04 2.88 2.68 2d3iA1 ASN 618 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 2d3iA1 ASN 618 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 2d3iA1 ASN 618 HD22 0.01 -0.06 -0.06 -0.04 7.74 7.59 2d3iA1 GLY 619 H -0.02 0.47 -0.44 -0.55 8.43 7.89 2d3iA1 GLY 619 HA2 -0.05 0.22 0.20 -0.51 4.01 3.87 2d3iA1 GLY 619 HA3 -0.05 0.03 -0.11 -0.51 4.01 3.37 2d3iA1 SER 620 H -0.09 0.54 0.41 -0.55 8.46 8.78 2d3iA1 SER 620 HA -0.03 0.07 0.50 -0.75 4.49 4.28 2d3iA1 SER 620 HB2 -0.04 -0.04 0.17 -0.04 3.95 4.00 2d3iA1 SER 620 HB3 -0.04 0.01 0.20 -0.04 3.93 4.06 2d3iA1 GLU 621 H -0.08 0.42 -0.29 -0.55 8.60 8.10 2d3iA1 GLU 621 HA 0.04 0.12 0.82 -0.75 4.29 4.52 2d3iA1 GLU 621 HB2 -0.11 0.11 0.11 -0.04 2.09 2.16 2d3iA1 GLU 621 HB3 0.18 -0.09 0.22 -0.04 1.99 2.27 2d3iA1 GLU 621 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 2d3iA1 GLU 621 HG3 -0.05 -0.06 -0.43 -0.04 2.34 1.75 2d3iA1 LYS 622 H 0.02 0.46 -0.19 -0.55 8.42 8.16 2d3iA1 LYS 622 HA 0.10 0.29 0.46 -0.75 4.32 4.42 2d3iA1 LYS 622 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.79 2d3iA1 LYS 622 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 2d3iA1 LYS 622 HG2 0.01 0.14 -0.03 -0.04 1.46 1.53 2d3iA1 LYS 622 HG3 0.00 -0.06 -0.23 -0.04 1.46 1.14 2d3iA1 LYS 622 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 2d3iA1 LYS 622 HD3 -0.01 -0.05 -0.19 -0.04 1.68 1.39 2d3iA1 LYS 622 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 2d3iA1 LYS 622 HE3 -0.00 -0.07 -0.06 -0.04 2.99 2.82 2d3iA1 SER 623 H 0.05 0.08 -0.48 -0.55 8.46 7.56 2d3iA1 SER 623 HA 0.02 0.09 0.40 -0.75 4.49 4.25 2d3iA1 SER 623 HB2 0.03 -0.00 0.04 -0.04 3.95 3.97 2d3iA1 SER 623 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 2d3iA1 LYS 624 H 0.14 0.45 -0.28 -0.55 8.42 8.17 2d3iA1 LYS 624 HA 0.08 0.09 0.68 -0.75 4.32 4.42 2d3iA1 LYS 624 HB2 0.28 0.20 0.14 -0.04 1.87 2.45 2d3iA1 LYS 624 HB3 0.12 -0.05 0.02 -0.04 1.79 1.85 2d3iA1 LYS 624 HG2 0.08 -0.02 -0.02 -0.04 1.46 1.46 2d3iA1 LYS 624 HG3 0.11 -0.06 0.01 -0.04 1.46 1.48 2d3iA1 LYS 624 HD2 0.20 0.05 0.05 -0.04 1.69 1.95 2d3iA1 LYS 624 HD3 0.11 -0.01 0.03 -0.04 1.68 1.77 2d3iA1 LYS 624 HE2 0.07 0.00 0.02 -0.04 2.99 3.05 2d3iA1 LYS 624 HE3 0.06 -0.03 0.00 -0.04 2.99 2.98 2d3iA1 PHE 625 H 0.17 0.33 -0.06 -0.55 8.34 8.23 2d3iA1 PHE 625 HA -0.13 0.03 0.41 -0.75 4.62 4.17 2d3iA1 PHE 625 HB2 -0.29 0.17 -0.19 -0.04 3.15 2.79 2d3iA1 PHE 625 HB3 -0.73 -0.02 -0.17 -0.04 3.06 2.10 2d3iA1 PHE 625 HD2 -0.61 0.01 -0.13 -0.04 7.28 6.51 2d3iA1 PHE 625 HE2 -0.93 -0.05 -0.09 -0.04 7.38 6.27 2d3iA1 PHE 625 HZ -0.51 -0.04 -0.13 -0.04 7.32 6.60 2d3iA1 MET 626 H -0.92 0.18 0.05 -0.55 8.47 7.23 2d3iA1 MET 626 HA -0.43 0.36 1.00 -0.75 4.52 4.69 2d3iA1 MET 626 HB2 -0.32 -0.06 0.09 -0.04 2.15 1.81 2d3iA1 MET 626 HB3 -0.28 -0.09 -0.05 -0.04 2.03 1.57 2d3iA1 MET 626 HG2 -0.13 0.14 -0.08 -0.04 2.63 2.52 2d3iA1 MET 626 HG3 -0.14 0.06 -0.21 -0.04 2.56 2.23 2d3iA1 MET 626 HE3 -0.06 0.03 -0.07 -0.04 2.10 1.96 2d3iA1 MET 627 H -0.74 0.65 0.16 -0.55 8.47 7.99 2d3iA1 MET 627 HA -1.01 0.05 0.33 -0.75 4.52 3.13 2d3iA1 MET 627 HB2 -1.55 0.00 -0.00 -0.04 2.15 0.55 2d3iA1 MET 627 HB3 -1.35 -0.07 -0.13 -0.04 2.03 0.44 2d3iA1 MET 627 HG2 -1.24 -0.02 -0.10 -0.04 2.63 1.23 2d3iA1 MET 627 HG3 -0.51 0.08 -0.08 -0.04 2.56 2.01 2d3iA1 MET 627 HE3 -0.35 -0.00 -0.13 -0.04 2.10 1.57 2d3iA1 PHE 628 H -0.65 0.12 -0.28 -0.55 8.34 6.97 2d3iA1 PHE 628 HA -0.10 0.16 0.65 -0.75 4.62 4.57 2d3iA1 PHE 628 HB2 -0.14 0.05 0.01 -0.04 3.15 3.03 2d3iA1 PHE 628 HB3 -0.09 0.10 0.09 -0.04 3.06 3.12 2d3iA1 PHE 628 HD2 -0.25 0.05 -0.21 -0.04 7.28 6.82 2d3iA1 PHE 628 HE2 -0.80 -0.02 -0.14 -0.04 7.38 6.38 2d3iA1 PHE 628 HZ -0.34 -0.01 -0.13 -0.04 7.32 6.80 2d3iA1 GLU 629 H -0.24 0.51 -0.39 -0.55 8.60 7.93 2d3iA1 GLU 629 HA -0.02 0.12 0.96 -0.75 4.29 4.60 2d3iA1 GLU 629 HB2 -0.16 0.04 0.01 -0.04 2.09 1.94 2d3iA1 GLU 629 HB3 -0.07 -0.03 0.04 -0.04 1.99 1.89 2d3iA1 GLU 629 HG2 -0.02 0.13 -0.06 -0.04 2.34 2.35 2d3iA1 GLU 629 HG3 -0.08 -0.10 -0.35 -0.04 2.34 1.77 2d3iA1 SER 630 H -0.01 0.34 0.28 -0.55 8.46 8.53 2d3iA1 SER 630 HA -0.00 0.20 0.46 -0.75 4.49 4.40 2d3iA1 SER 630 HB2 0.05 0.00 0.09 -0.04 3.95 4.04 2d3iA1 SER 630 HB3 0.03 0.35 -0.13 -0.04 3.93 4.14 2d3iA1 GLN 631 H 0.04 0.20 0.08 -0.55 8.47 8.24 2d3iA1 GLN 631 HA 0.03 0.19 0.53 -0.75 4.36 4.34 2d3iA1 GLN 631 HB2 0.06 -0.04 0.18 -0.04 2.15 2.31 2d3iA1 GLN 631 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 2d3iA1 GLN 631 HG2 0.03 -0.03 0.05 -0.04 2.40 2.40 2d3iA1 GLN 631 HG3 0.03 0.04 0.04 -0.04 2.39 2.46 2d3iA1 GLN 631 HE21 0.00 0.07 -0.04 -0.04 6.97 6.96 2d3iA1 GLN 631 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.54 2d3iA1 ASN 632 H 0.03 0.59 0.29 -0.55 8.53 8.91 2d3iA1 ASN 632 HA 0.05 -0.00 0.33 -0.75 4.76 4.38 2d3iA1 ASN 632 HB2 0.12 0.16 -0.01 -0.04 2.88 3.11 2d3iA1 ASN 632 HB3 0.11 -0.05 0.16 -0.04 2.79 2.97 2d3iA1 ASN 632 HD21 -0.00 0.08 0.04 -0.04 7.03 7.11 2d3iA1 ASN 632 HD22 0.05 0.03 -0.27 -0.04 7.74 7.51 2d3iA1 LYS 633 H 0.08 -0.03 -0.48 -0.55 8.42 7.44 2d3iA1 LYS 633 HA 0.13 0.23 0.86 -0.75 4.32 4.78 2d3iA1 LYS 633 HB2 0.10 -0.09 -0.14 -0.04 1.87 1.71 2d3iA1 LYS 633 HB3 0.14 -0.06 0.08 -0.04 1.79 1.91 2d3iA1 LYS 633 HG2 0.14 0.13 -0.11 -0.04 1.46 1.58 2d3iA1 LYS 633 HG3 0.11 0.40 -0.29 -0.04 1.46 1.65 2d3iA1 LYS 633 HD2 0.11 -0.08 -0.03 -0.04 1.69 1.65 2d3iA1 LYS 633 HD3 0.14 -0.09 0.02 -0.04 1.68 1.70 2d3iA1 LYS 633 HE2 0.14 0.05 0.00 -0.04 2.99 3.14 2d3iA1 LYS 633 HE3 0.12 0.03 -0.01 -0.04 2.99 3.09 2d3iA1 ASP 634 H 0.09 0.07 -0.05 -0.55 8.40 7.96 2d3iA1 ASP 634 HA 0.11 0.10 0.32 -0.75 4.63 4.41 2d3iA1 ASP 634 HB2 0.13 0.12 -0.16 -0.04 2.71 2.75 2d3iA1 ASP 634 HB3 0.15 -0.00 0.02 -0.04 2.70 2.82 2d3iA1 LEU 635 H 0.10 -0.03 -0.32 -0.55 8.37 7.57 2d3iA1 LEU 635 HA 0.12 0.02 0.49 -0.75 4.35 4.23 2d3iA1 LEU 635 HB2 0.07 0.11 0.05 -0.04 1.64 1.83 2d3iA1 LEU 635 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.62 2d3iA1 LEU 635 HG 0.09 -0.17 -0.20 -0.04 1.64 1.32 2d3iA1 LEU 635 HD13 0.07 0.04 -0.10 -0.04 0.93 0.90 2d3iA1 LEU 635 HD23 0.11 0.02 -0.13 -0.04 0.89 0.86 2d3iA1 LEU 636 H 0.11 0.07 0.17 -0.55 8.37 8.17 2d3iA1 LEU 636 HA 0.09 -0.04 0.42 -0.75 4.35 4.06 2d3iA1 LEU 636 HB2 -0.00 0.31 -0.26 -0.04 1.64 1.65 2d3iA1 LEU 636 HB3 -0.36 0.03 -0.05 -0.04 1.64 1.22 2d3iA1 LEU 636 HG -0.04 0.00 -0.05 -0.04 1.64 1.51 2d3iA1 LEU 636 HD13 0.15 -0.03 -0.02 -0.04 0.93 0.99 2d3iA1 LEU 636 HD23 0.06 0.01 -0.17 -0.04 0.89 0.75 2d3iA1 PHE 637 H 0.18 0.74 -0.67 -0.55 8.34 8.04 2d3iA1 PHE 637 HA 0.22 0.02 0.56 -0.75 4.62 4.67 2d3iA1 PHE 637 HB2 0.19 0.23 -0.15 -0.04 3.15 3.38 2d3iA1 PHE 637 HB3 0.27 -0.06 -0.08 -0.04 3.06 3.14 2d3iA1 PHE 637 HD2 0.01 0.07 -0.12 -0.04 7.28 7.21 2d3iA1 PHE 637 HE2 -0.20 -0.01 -0.15 -0.04 7.38 6.98 2d3iA1 PHE 637 HZ 0.08 0.01 -0.14 -0.04 7.32 7.22 2d3iA1 LYS 638 H 0.29 0.07 0.01 -0.55 8.42 8.24 2d3iA1 LYS 638 HA 0.11 0.03 0.46 -0.75 4.32 4.17 2d3iA1 LYS 638 HB2 0.09 0.04 0.08 -0.04 1.87 2.05 2d3iA1 LYS 638 HB3 -0.16 -0.14 0.01 -0.04 1.79 1.46 2d3iA1 LYS 638 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 2d3iA1 LYS 638 HG3 -0.29 0.01 -0.00 -0.04 1.46 1.14 2d3iA1 LYS 638 HD2 -0.81 0.05 -0.02 -0.04 1.69 0.86 2d3iA1 LYS 638 HD3 -0.54 -0.03 0.01 -0.04 1.68 1.08 2d3iA1 LYS 638 HE2 -0.95 -0.05 0.00 -0.04 2.99 1.95 2d3iA1 LYS 638 HE3 -1.15 -0.02 0.01 -0.04 2.99 1.78 2d3iA1 ASP 639 H 0.03 -0.00 0.17 -0.55 8.40 8.05 2d3iA1 ASP 639 HA 0.06 0.41 0.39 -0.75 4.63 4.73 2d3iA1 ASP 639 HB2 -0.02 -0.09 0.09 -0.04 2.71 2.65 2d3iA1 ASP 639 HB3 -0.00 0.18 0.14 -0.04 2.70 2.98 2d3iA1 LEU 640 H -0.13 -0.18 -0.31 -0.55 8.37 7.21 2d3iA1 LEU 640 HA -0.09 0.19 0.41 -0.75 4.35 4.10 2d3iA1 LEU 640 HB2 -0.41 -0.18 0.04 -0.04 1.64 1.05 2d3iA1 LEU 640 HB3 -0.53 -0.02 -0.13 -0.04 1.64 0.92 2d3iA1 LEU 640 HG -0.33 -0.03 -0.00 -0.04 1.64 1.24 2d3iA1 LEU 640 HD13 -0.70 -0.04 -0.02 -0.04 0.93 0.13 2d3iA1 LEU 640 HD23 -0.05 0.05 0.09 -0.04 0.89 0.94 2d3iA1 THR 641 H 0.04 0.13 -0.48 -0.55 8.28 7.42 2d3iA1 THR 641 HA 0.05 0.01 0.31 -0.75 4.39 4.02 2d3iA1 THR 641 HB -0.33 0.17 0.01 -0.04 4.32 4.13 2d3iA1 THR 641 HG23 -1.04 -0.03 -0.19 -0.04 1.22 -0.07 2d3iA1 LYS 642 H -0.18 0.57 0.40 -0.55 8.42 8.65 2d3iA1 LYS 642 HA -0.08 0.21 0.83 -0.75 4.32 4.52 2d3iA1 LYS 642 HB2 -0.06 -0.04 -0.40 -0.04 1.87 1.32 2d3iA1 LYS 642 HB3 -0.03 -0.17 -0.11 -0.04 1.79 1.44 2d3iA1 LYS 642 HG2 0.02 0.08 -0.09 -0.04 1.46 1.44 2d3iA1 LYS 642 HG3 0.01 0.09 -0.53 -0.04 1.46 0.99 2d3iA1 LYS 642 HD2 -0.00 -0.14 -0.00 -0.04 1.69 1.51 2d3iA1 LYS 642 HD3 -0.01 0.14 -0.24 -0.04 1.68 1.54 2d3iA1 LYS 642 HE2 0.02 0.03 0.07 -0.04 2.99 3.07 2d3iA1 LYS 642 HE3 0.00 -0.07 0.03 -0.04 2.99 2.91 2d3iA1 CYS 643 H -0.37 0.18 0.21 -0.55 8.50 7.97 2d3iA1 CYS 643 HA -0.25 0.04 0.35 -0.75 4.58 3.96 2d3iA1 CYS 643 HB2 -0.01 0.06 0.13 -0.04 2.97 3.11 2d3iA1 CYS 643 HB3 -0.03 0.22 0.23 -0.04 2.97 3.35 2d3iA1 LEU 644 H -0.02 0.21 0.13 -0.55 8.37 8.14 2d3iA1 LEU 644 HA -0.14 0.26 0.85 -0.75 4.35 4.56 2d3iA1 LEU 644 HB2 0.06 0.00 0.06 -0.04 1.64 1.71 2d3iA1 LEU 644 HB3 0.01 0.05 -0.15 -0.04 1.64 1.51 2d3iA1 LEU 644 HG 0.06 -0.04 -0.27 -0.04 1.64 1.35 2d3iA1 LEU 644 HD13 -0.28 -0.01 -0.30 -0.04 0.93 0.30 2d3iA1 LEU 644 HD23 0.11 0.01 -0.14 -0.04 0.89 0.83 2d3iA1 PHE 645 H -0.29 0.61 0.28 -0.55 8.34 8.39 2d3iA1 PHE 645 HA 0.01 0.21 0.98 -0.75 4.62 5.06 2d3iA1 PHE 645 HB2 0.01 0.18 0.08 -0.04 3.15 3.38 2d3iA1 PHE 645 HB3 -0.02 -0.09 -0.08 -0.04 3.06 2.83 2d3iA1 PHE 645 HD2 -0.00 0.12 -0.36 -0.04 7.28 6.99 2d3iA1 PHE 645 HE2 0.06 0.02 -0.19 -0.04 7.38 7.22 2d3iA1 PHE 645 HZ 0.13 -0.02 -0.10 -0.04 7.32 7.29 2d3iA1 LYS 646 H 0.19 0.19 0.13 -0.55 8.42 8.37 2d3iA1 LYS 646 HA 0.06 0.11 0.62 -0.75 4.32 4.35 2d3iA1 LYS 646 HB2 0.11 -0.01 0.11 -0.04 1.87 2.04 2d3iA1 LYS 646 HB3 0.08 0.06 -0.06 -0.04 1.79 1.83 2d3iA1 LYS 646 HG2 0.07 0.04 0.00 -0.04 1.46 1.52 2d3iA1 LYS 646 HG3 0.08 -0.06 -0.02 -0.04 1.46 1.42 2d3iA1 LYS 646 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 2d3iA1 LYS 646 HD3 0.07 0.01 0.03 -0.04 1.68 1.75 2d3iA1 LYS 646 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2d3iA1 LYS 646 HE3 0.05 0.01 -0.03 -0.04 2.99 2.97 2d3iA1 VAL 647 H 0.03 0.72 0.18 -0.55 8.24 8.62 2d3iA1 VAL 647 HA 0.24 0.04 0.66 -0.75 4.13 4.32 2d3iA1 VAL 647 HB -0.01 0.03 -0.08 -0.04 2.12 2.02 2d3iA1 VAL 647 HG13 0.12 0.04 -0.14 -0.04 0.97 0.95 2d3iA1 VAL 647 HG23 -0.07 -0.04 -0.39 -0.04 0.95 0.41 2d3iA1 ARG 648 H 0.13 0.11 0.06 -0.55 8.46 8.21 2d3iA1 ARG 648 HA 0.06 -0.02 0.32 -0.75 4.34 3.94 2d3iA1 ARG 648 HB2 0.06 0.01 0.09 -0.04 1.90 2.03 2d3iA1 ARG 648 HB3 0.08 -0.05 0.07 -0.04 1.80 1.86 2d3iA1 ARG 648 HG2 0.04 0.26 -0.34 -0.04 1.67 1.59 2d3iA1 ARG 648 HG3 0.04 -0.04 -0.01 -0.04 1.67 1.62 2d3iA1 ARG 648 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 2d3iA1 ARG 648 HD3 0.05 -0.09 -0.14 -0.04 3.22 3.00 2d3iA1 GLU 649 H 0.04 0.05 0.16 -0.55 8.60 8.30 2d3iA1 GLU 649 HA 0.03 0.07 0.45 -0.75 4.29 4.09 2d3iA1 GLU 649 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 2d3iA1 GLU 649 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 2d3iA1 GLU 649 HG2 0.02 0.00 -0.02 -0.04 2.34 2.30 2d3iA1 GLU 649 HG3 0.02 0.04 -0.21 -0.04 2.34 2.15 2d3iA1 GLY 650 H 0.02 0.14 0.17 -0.55 8.43 8.22 2d3iA1 GLY 650 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 2d3iA1 GLY 650 HA3 0.02 0.12 0.55 -0.51 4.01 4.19 2d3iA1 THR 651 H 0.04 0.38 -0.19 -0.55 8.28 7.97 2d3iA1 THR 651 HA 0.05 -0.02 0.47 -0.75 4.39 4.13 2d3iA1 THR 651 HB 0.08 0.08 0.05 -0.04 4.32 4.49 2d3iA1 THR 651 HG23 0.16 0.01 -0.12 -0.04 1.22 1.23 2d3iA1 THR 652 H 0.03 0.05 0.20 -0.55 8.28 8.01 2d3iA1 THR 652 HA 0.07 0.24 0.56 -0.75 4.39 4.51 2d3iA1 THR 652 HB -0.08 0.00 0.16 -0.04 4.32 4.36 2d3iA1 THR 652 HG23 -0.02 0.07 0.06 -0.04 1.22 1.29 2d3iA1 TYR 653 H 0.29 0.26 0.16 -0.55 8.29 8.46 2d3iA1 TYR 653 HA 0.17 0.12 0.40 -0.75 4.56 4.50 2d3iA1 TYR 653 HB2 0.17 -0.02 -0.01 -0.04 3.06 3.15 2d3iA1 TYR 653 HB3 0.05 0.17 0.16 -0.04 2.98 3.32 2d3iA1 TYR 653 HD2 0.14 -0.00 -0.02 -0.04 7.15 7.23 2d3iA1 TYR 653 HE2 -0.00 0.07 -0.08 -0.04 6.85 6.80 2d3iA1 LYS 654 H -0.64 0.13 -0.14 -0.55 8.42 7.22 2d3iA1 LYS 654 HA 0.06 0.08 0.33 -0.75 4.32 4.03 2d3iA1 LYS 654 HB2 -0.76 0.06 0.04 -0.04 1.87 1.17 2d3iA1 LYS 654 HB3 -0.42 -0.01 0.02 -0.04 1.79 1.33 2d3iA1 LYS 654 HG2 -0.34 -0.02 -0.34 -0.04 1.46 0.72 2d3iA1 LYS 654 HG3 -0.90 -0.02 -0.07 -0.04 1.46 0.43 2d3iA1 LYS 654 HD2 -1.19 0.05 -0.05 -0.04 1.69 0.46 2d3iA1 LYS 654 HD3 -0.44 0.03 -0.07 -0.04 1.68 1.15 2d3iA1 LYS 654 HE2 -0.29 -0.04 -0.08 -0.04 2.99 2.54 2d3iA1 LYS 654 HE3 -0.65 -0.02 -0.07 -0.04 2.99 2.21 2d3iA1 GLU 655 H -0.06 0.07 -0.31 -0.55 8.60 7.75 2d3iA1 GLU 655 HA -0.02 0.03 0.36 -0.75 4.29 3.91 2d3iA1 GLU 655 HB2 0.06 0.10 0.06 -0.04 2.09 2.26 2d3iA1 GLU 655 HB3 0.03 0.05 0.03 -0.04 1.99 2.05 2d3iA1 GLU 655 HG2 -0.05 0.03 0.02 -0.04 2.34 2.29 2d3iA1 GLU 655 HG3 -0.06 -0.11 0.07 -0.04 2.34 2.20 2d3iA1 PHE 656 H 0.24 0.41 -0.31 -0.55 8.34 8.12 2d3iA1 PHE 656 HA 0.08 0.06 0.38 -0.75 4.62 4.39 2d3iA1 PHE 656 HB2 0.09 0.07 -0.01 -0.04 3.15 3.25 2d3iA1 PHE 656 HB3 0.13 0.05 0.09 -0.04 3.06 3.28 2d3iA1 PHE 656 HD2 0.13 0.01 -0.13 -0.04 7.28 7.25 2d3iA1 PHE 656 HE2 0.08 -0.02 -0.12 -0.04 7.38 7.28 2d3iA1 PHE 656 HZ 0.06 0.03 -0.23 -0.04 7.32 7.14 2d3iA1 LEU 657 H 0.25 0.53 -0.12 -0.55 8.37 8.48 2d3iA1 LEU 657 HA -0.13 0.01 0.56 -0.75 4.35 4.02 2d3iA1 LEU 657 HB2 0.40 0.08 0.07 -0.04 1.64 2.15 2d3iA1 LEU 657 HB3 0.53 -0.15 0.04 -0.04 1.64 2.01 2d3iA1 LEU 657 HG 0.53 0.25 0.04 -0.04 1.64 2.42 2d3iA1 LEU 657 HD13 0.71 -0.04 -0.13 -0.04 0.93 1.42 2d3iA1 LEU 657 HD23 0.32 -0.04 -0.04 -0.04 0.89 1.09 2d3iA1 GLY 658 H 0.05 0.40 -0.32 -0.55 8.43 8.01 2d3iA1 GLY 658 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 2d3iA1 GLY 658 HA3 0.02 0.10 0.69 -0.51 4.01 4.31 2d3iA1 ASP 659 H 0.02 0.20 0.15 -0.55 8.40 8.22 2d3iA1 ASP 659 HA 0.07 0.09 0.38 -0.75 4.63 4.42 2d3iA1 ASP 659 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 2d3iA1 ASP 659 HB3 0.03 0.05 0.03 -0.04 2.70 2.78 2d3iA1 LYS 660 H 0.06 0.09 -0.16 -0.55 8.42 7.86 2d3iA1 LYS 660 HA 0.05 0.12 0.41 -0.75 4.32 4.14 2d3iA1 LYS 660 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 2d3iA1 LYS 660 HB3 0.06 -0.02 0.12 -0.04 1.79 1.91 2d3iA1 LYS 660 HG2 0.06 -0.00 -0.21 -0.04 1.46 1.26 2d3iA1 LYS 660 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 2d3iA1 LYS 660 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2d3iA1 LYS 660 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2d3iA1 LYS 660 HE2 0.01 -0.06 0.06 -0.04 2.99 2.97 2d3iA1 LYS 660 HE3 0.03 0.04 0.06 -0.04 2.99 3.08 2d3iA1 PHE 661 H 0.21 0.21 -0.13 -0.55 8.34 8.09 2d3iA1 PHE 661 HA -0.01 0.04 0.45 -0.75 4.62 4.34 2d3iA1 PHE 661 HB2 -0.02 0.04 0.16 -0.04 3.15 3.30 2d3iA1 PHE 661 HB3 0.05 0.22 0.06 -0.04 3.06 3.34 2d3iA1 PHE 661 HD2 0.04 0.08 -0.08 -0.04 7.28 7.28 2d3iA1 PHE 661 HE2 0.05 0.01 -0.16 -0.04 7.38 7.25 2d3iA1 PHE 661 HZ 0.04 -0.16 -0.12 -0.04 7.32 7.04 2d3iA1 TYR 662 H 0.29 0.59 -0.22 -0.55 8.29 8.40 2d3iA1 TYR 662 HA -0.03 -0.05 0.29 -0.75 4.56 4.02 2d3iA1 TYR 662 HB2 0.12 0.08 0.02 -0.04 3.06 3.24 2d3iA1 TYR 662 HB3 0.04 0.07 0.07 -0.04 2.98 3.12 2d3iA1 TYR 662 HD2 0.16 0.02 -0.17 -0.04 7.15 7.12 2d3iA1 TYR 662 HE2 0.14 0.02 -0.07 -0.04 6.85 6.90 2d3iA1 THR 663 H 0.11 0.57 -0.29 -0.55 8.28 8.12 2d3iA1 THR 663 HA 0.01 0.02 0.40 -0.75 4.39 4.06 2d3iA1 THR 663 HB 0.02 0.10 0.12 -0.04 4.32 4.52 2d3iA1 THR 663 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 2d3iA1 VAL 664 H -0.14 0.36 -0.22 -0.55 8.24 7.69 2d3iA1 VAL 664 HA -0.11 0.08 0.42 -0.75 4.13 3.76 2d3iA1 VAL 664 HB -0.35 0.04 0.22 -0.04 2.12 1.98 2d3iA1 VAL 664 HG13 -0.16 -0.03 -0.18 -0.04 0.97 0.55 2d3iA1 VAL 664 HG23 -0.05 0.06 0.04 -0.04 0.95 0.97 2d3iA1 ILE 665 H -0.64 0.58 0.02 -0.55 8.25 7.66 2d3iA1 ILE 665 HA -0.37 -0.03 0.35 -0.75 4.18 3.38 2d3iA1 ILE 665 HB -0.92 -0.07 0.04 -0.04 1.89 0.90 2d3iA1 ILE 665 HG12 -0.72 0.05 -0.10 -0.04 1.49 0.68 2d3iA1 ILE 665 HG13 -0.30 -0.07 0.04 -0.04 1.21 0.84 2d3iA1 ILE 665 HG23 -0.96 0.05 -0.07 -0.04 0.93 -0.09 2d3iA1 ILE 665 HD13 -0.16 -0.04 0.03 -0.04 0.88 0.68 2d3iA1 SER 666 H -0.49 0.59 -0.30 -0.55 8.46 7.71 2d3iA1 SER 666 HA -0.31 -0.04 0.35 -0.75 4.49 3.74 2d3iA1 SER 666 HB2 -0.25 0.10 0.14 -0.04 3.95 3.90 2d3iA1 SER 666 HB3 -0.14 -0.03 -0.04 -0.04 3.93 3.68 2d3iA1 SER 667 H -0.14 0.47 -0.20 -0.55 8.46 8.04 2d3iA1 SER 667 HA -0.01 0.06 0.45 -0.75 4.49 4.24 2d3iA1 SER 667 HB2 0.00 0.09 0.19 -0.04 3.95 4.19 2d3iA1 SER 667 HB3 0.11 -0.02 0.01 -0.04 3.93 3.99 2d3iA1 LEU 668 H -0.13 0.51 -0.01 -0.55 8.37 8.19 2d3iA1 LEU 668 HA -0.38 0.07 0.38 -0.75 4.35 3.67 2d3iA1 LEU 668 HB2 -0.13 0.05 0.10 -0.04 1.64 1.62 2d3iA1 LEU 668 HB3 -0.15 0.02 0.10 -0.04 1.64 1.56 2d3iA1 LEU 668 HG 0.02 -0.05 -0.24 -0.04 1.64 1.33 2d3iA1 LEU 668 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.73 2d3iA1 LEU 668 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.59 2d3iA1 LYS 669 H -0.13 0.57 -0.33 -0.55 8.42 7.98 2d3iA1 LYS 669 HA 0.00 -0.08 0.30 -0.75 4.32 3.79 2d3iA1 LYS 669 HB2 -0.04 0.23 0.04 -0.04 1.87 2.06 2d3iA1 LYS 669 HB3 0.04 -0.09 0.07 -0.04 1.79 1.77 2d3iA1 LYS 669 HG2 -0.16 0.17 0.05 -0.04 1.46 1.48 2d3iA1 LYS 669 HG3 -0.01 -0.06 -0.04 -0.04 1.46 1.31 2d3iA1 LYS 669 HD2 0.05 -0.08 0.03 -0.04 1.69 1.65 2d3iA1 LYS 669 HD3 0.03 0.00 -0.09 -0.04 1.68 1.58 2d3iA1 LYS 669 HE2 0.13 0.01 -0.01 -0.04 2.99 3.08 2d3iA1 LYS 669 HE3 0.06 -0.11 0.01 -0.04 2.99 2.90 2d3iA1 THR 670 H -0.06 0.50 -0.67 -0.55 8.28 7.50 2d3iA1 THR 670 HA 0.01 0.05 0.50 -0.75 4.39 4.19 2d3iA1 THR 670 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 2d3iA1 THR 670 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 2d3iA1 CYS 671 H -0.07 0.43 -0.21 -0.55 8.50 8.11 2d3iA1 CYS 671 HA -0.02 0.07 0.45 -0.75 4.58 4.33 2d3iA1 CYS 671 HB2 0.03 0.22 0.25 -0.04 2.97 3.42 2d3iA1 CYS 671 HB3 0.07 -0.06 0.02 -0.04 2.97 2.95 2d3iA1 ASN 672 H 0.07 0.10 -0.16 -0.55 8.53 8.00 2d3iA1 ASN 672 HA 0.03 0.24 0.66 -0.75 4.76 4.94 2d3iA1 ASN 672 HB2 0.08 0.06 -0.20 -0.04 2.88 2.77 2d3iA1 ASN 672 HB3 0.13 -0.11 0.09 -0.04 2.79 2.86 2d3iA1 ASN 672 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.94 2d3iA1 ASN 672 HD22 0.07 -0.07 -0.00 -0.04 7.74 7.70 2d3iA1 PRO 673 HA 0.03 -0.10 0.54 -0.51 4.44 4.40 2d3iA1 PRO 673 HB2 0.03 -0.08 -0.03 -0.04 2.28 2.16 2d3iA1 PRO 673 HB3 0.04 0.17 0.11 -0.04 2.02 2.30 2d3iA1 PRO 673 HG2 0.02 -0.05 0.06 -0.04 2.03 2.01 2d3iA1 PRO 673 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 2d3iA1 PRO 673 HD2 0.02 0.14 -0.06 -0.04 3.68 3.74 2d3iA1 PRO 673 HD3 0.02 0.40 -0.16 -0.04 3.65 3.87 2d3iA1 SER 674 H 0.01 0.03 0.19 -0.55 8.46 8.14 2d3iA1 SER 674 HA -0.02 0.19 0.41 -0.75 4.49 4.32 2d3iA1 SER 674 HB2 -0.03 -0.06 0.17 -0.04 3.95 3.98 2d3iA1 SER 674 HB3 -0.04 0.12 0.15 -0.04 3.93 4.12 2d3iA1 ASP 675 H -0.03 0.17 0.16 -0.55 8.40 8.15 2d3iA1 ASP 675 HA -0.02 0.18 0.42 -0.75 4.63 4.46 2d3iA1 ASP 675 HB2 -0.03 -0.06 0.16 -0.04 2.71 2.74 2d3iA1 ASP 675 HB3 -0.03 0.03 -0.04 -0.04 2.70 2.61 2d3iA1 ILE 676 H -0.02 0.05 -0.09 -0.55 8.25 7.64 2d3iA1 ILE 676 HA -0.02 0.15 0.36 -0.75 4.18 3.92 2d3iA1 ILE 676 HB -0.03 -0.01 0.05 -0.04 1.89 1.86 2d3iA1 ILE 676 HG12 -0.03 0.05 -0.18 -0.04 1.49 1.29 2d3iA1 ILE 676 HG13 -0.03 0.06 0.00 -0.04 1.21 1.21 2d3iA1 ILE 676 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2d3iA1 ILE 676 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 2d3iA1 LEU 677 H -0.00 0.01 -0.36 -0.55 8.37 7.47 2d3iA1 LEU 677 HA -0.01 0.10 0.37 -0.75 4.35 4.06 2d3iA1 LEU 677 HB2 0.03 -0.11 0.07 -0.04 1.64 1.59 2d3iA1 LEU 677 HB3 0.03 0.08 0.04 -0.04 1.64 1.74 2d3iA1 LEU 677 HG 0.05 0.09 -0.18 -0.04 1.64 1.55 2d3iA1 LEU 677 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 2d3iA1 LEU 677 HD23 0.11 0.01 0.01 -0.04 0.89 0.98 2d3iA1 GLN 678 H 0.01 0.51 -0.24 -0.55 8.47 8.20 2d3iA1 GLN 678 HA 0.04 0.07 0.36 -0.75 4.36 4.07 2d3iA1 GLN 678 HB2 -0.00 0.03 0.13 -0.04 2.15 2.26 2d3iA1 GLN 678 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.98 2d3iA1 GLN 678 HG2 0.02 0.01 -0.01 -0.04 2.40 2.37 2d3iA1 GLN 678 HG3 0.01 0.15 -0.11 -0.04 2.39 2.40 2d3iA1 GLN 678 HE21 -0.01 -0.13 -0.09 -0.04 6.97 6.70 2d3iA1 GLN 678 HE22 -0.00 0.54 -0.24 -0.04 7.69 7.95 2d3iA1 MET 679 H 0.01 0.46 -0.23 -0.55 8.47 8.16 2d3iA1 MET 679 HA 0.03 0.05 0.40 -0.75 4.52 4.24 2d3iA1 MET 679 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.08 2d3iA1 MET 679 HB3 -0.00 0.08 0.13 -0.04 2.03 2.19 2d3iA1 MET 679 HG2 -0.01 0.03 -0.07 -0.04 2.63 2.54 2d3iA1 MET 679 HG3 -0.01 -0.05 -0.27 -0.04 2.56 2.19 2d3iA1 MET 679 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.95 2d3iA1 CYS 680 H 0.01 0.53 -0.12 -0.55 8.50 8.37 2d3iA1 CYS 680 HA 0.04 0.08 0.45 -0.75 4.58 4.39 2d3iA1 CYS 680 HB2 -0.03 -0.01 -0.00 -0.04 2.97 2.88 2d3iA1 CYS 680 HB3 -0.04 0.13 -0.27 -0.04 2.97 2.75 2d3iA1 SER 681 H 0.04 0.54 -0.25 -0.55 8.46 8.24 2d3iA1 SER 681 HA 0.01 0.04 0.45 -0.75 4.49 4.24 2d3iA1 SER 681 HB2 0.05 0.14 0.16 -0.04 3.95 4.26 2d3iA1 SER 681 HB3 0.03 -0.16 0.02 -0.04 3.93 3.79 2d3iA1 PHE 682 H 0.18 0.51 -0.19 -0.55 8.34 8.29 2d3iA1 PHE 682 HA -0.00 0.28 0.33 -0.75 4.62 4.48 2d3iA1 PHE 682 HB2 -0.00 0.00 0.15 -0.04 3.15 3.25 2d3iA1 PHE 682 HB3 0.01 0.18 0.20 -0.04 3.06 3.41 2d3iA1 PHE 682 HD2 0.02 0.05 -0.13 -0.04 7.28 7.18 2d3iA1 PHE 682 HE2 0.08 0.00 -0.12 -0.04 7.38 7.30 2d3iA1 PHE 682 HZ 0.20 -0.07 -0.07 -0.04 7.32 7.34 2d3iA1 LEU 683 H 0.18 0.32 -0.25 -0.55 8.37 8.07 2d3iA1 LEU 683 HA 0.03 0.02 0.39 -0.75 4.35 4.04 2d3iA1 LEU 683 HB2 0.07 0.03 0.19 -0.04 1.64 1.89 2d3iA1 LEU 683 HB3 0.02 0.00 -0.01 -0.04 1.64 1.61 2d3iA1 LEU 683 HG 0.05 -0.01 0.06 -0.04 1.64 1.70 2d3iA1 LEU 683 HD13 0.24 0.02 -0.02 -0.04 0.93 1.13 2d3iA1 LEU 683 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 2d3iA1 GLU 684 H -0.02 0.27 -0.48 -0.55 8.60 7.82 2d3iA1 GLU 684 HA -0.04 0.06 0.61 -0.75 4.29 4.16 2d3iA1 GLU 684 HB2 -0.01 0.15 0.15 -0.04 2.09 2.34 2d3iA1 GLU 684 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.04 2d3iA1 GLU 684 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 2d3iA1 GLU 684 HG3 0.01 -0.01 0.11 -0.04 2.34 2.40 2d3iA1 GLY 685 H -0.17 0.40 -0.29 -0.55 8.43 7.83 2d3iA1 GLY 685 HA2 -0.24 -0.05 0.30 -0.51 4.01 3.52 2d3iA1 GLY 685 HA3 -0.12 0.12 0.83 -0.51 4.01 4.33 2d3iA1 LYS 686 H -0.06 0.46 -0.04 -0.55 8.42 8.22 2d3iA1 LYS 686 HA -0.02 0.22 0.61 -0.75 4.32 4.38 2d3iA1 LYS 686 HB2 0.01 0.03 -0.10 -0.04 1.87 1.76 2d3iA1 LYS 686 HB3 0.01 -0.00 0.02 -0.04 1.79 1.77 2d3iA1 LYS 686 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 2d3iA1 LYS 686 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 2d3iA1 LYS 686 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 2d3iA1 LYS 686 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 2d3iA1 LYS 686 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 2d3iA1 LYS 686 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98