============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. TRP 25 1.040 -123.601 100.481 123.090 -99.200 -91.000 TRP6 25 1.020 -123.455 101.075 125.368 -99.200 -91.000 PHE 33 1.000 -116.205 89.390 122.839 -99.200 -91.000 PHE 34 1.000 -124.845 87.812 122.915 -99.200 -91.000 TRP 57 1.040 -138.567 86.058 124.911 -99.200 -91.000 TRP6 57 1.020 -137.438 85.013 123.123 -99.200 -91.000 PHE 89 1.000 -135.902 76.288 133.425 -99.200 -91.000 PHE 109 1.000 -121.393 81.901 127.017 -99.200 -91.000 TYR 117 0.840 -126.026 91.383 132.737 -99.200 -91.000 PHE 125 1.000 -127.235 80.885 141.087 -99.200 -91.000 TYR 130 0.840 -115.932 85.717 128.104 -99.200 -91.000 PHE 141 1.000 -125.719 105.083 129.894 -99.200 -91.000 TYR 144 0.840 -127.864 102.835 135.692 -99.200 -91.000 PHE 145 1.000 -122.064 93.689 134.710 -99.200 -91.000 PHE 152 1.000 -116.811 87.582 139.493 -99.200 -91.000 TYR 156 0.840 -107.879 90.324 126.433 -99.200 -91.000 PHE 161 1.000 -110.232 95.992 118.935 -99.200 -91.000 TYR 168 0.840 -115.732 98.978 120.024 -99.200 -91.000 PHE 170 1.000 -114.486 93.726 122.439 -99.200 -91.000 PHE 173 1.000 -113.470 92.702 135.170 -99.200 -91.000 PHE 193 1.000 -72.824 83.048 136.526 -99.200 -91.000 HIS 202 0.900 -82.602 94.755 131.671 -99.200 -91.000 PHE 204 1.000 -93.067 90.905 135.834 -99.200 -91.000 TYR 210 0.840 -96.791 94.295 136.094 -99.200 -91.000 PHE 217 1.000 -99.935 84.399 132.291 -99.200 -91.000 HIS 221 0.900 -105.677 100.608 127.510 -99.200 -91.000 TYR 222 0.840 -100.870 98.153 121.578 -99.200 -91.000 PHE 224 1.000 -102.412 97.158 131.188 -99.200 -91.000 TYR 226 0.840 -96.565 106.713 131.240 -99.200 -91.000 TYR 239 0.840 -81.012 109.008 144.872 -99.200 -91.000 TYR 249 0.840 -85.009 106.395 142.848 -99.200 -91.000 PHE 252 1.000 -78.657 104.333 127.475 -99.200 -91.000 PHE 258 1.000 -97.791 104.285 123.640 -99.200 -91.000 PHE 264 1.000 -104.063 111.446 120.381 -99.200 -91.000 PHE 273 1.000 -103.774 119.761 132.386 -99.200 -91.000 PHE 278 1.000 -103.128 122.217 117.700 -99.200 -91.000 TRP 283 1.040 -93.441 127.844 119.719 -99.200 -91.000 TRP6 283 1.020 -91.833 126.836 121.131 -99.200 -91.000 PHE 284 1.000 -91.612 121.608 119.547 -99.200 -91.000 HIS 293 0.900 -94.562 134.175 118.847 -99.200 -91.000 TYR 300 0.840 -98.886 130.066 131.626 -99.200 -91.000 TRP 302 1.040 -91.089 124.616 125.433 -99.200 -91.000 TRP6 302 1.020 -88.831 123.954 125.595 -99.200 -91.000 TYR 310 0.840 -82.179 126.995 131.915 -99.200 -91.000 HIS 318 0.900 -76.268 136.120 124.199 -99.200 -91.000 TYR 328 0.840 -87.055 119.844 120.986 -99.200 -91.000 PHE 330 1.000 -82.886 128.344 113.430 -99.200 -91.000 TRP 332 1.040 -88.672 119.415 114.370 -99.200 -91.000 TRP6 332 1.020 -90.950 118.916 114.761 -99.200 -91.000 HIS 334 0.900 -86.334 128.611 109.301 -99.200 -91.000 TYR 335 0.840 -79.614 120.297 111.206 -99.200 -91.000 TYR 339 0.840 -81.980 131.486 117.312 -99.200 -91.000 HIS 343 0.900 -88.018 139.446 118.943 -99.200 -91.000 TYR 346 0.840 -83.784 133.003 112.144 -99.200 -91.000 HIS 370 0.900 -90.336 108.575 103.739 -99.200 -91.000 TRP 375 1.040 -77.135 115.631 119.085 -99.200 -91.000 TRP6 375 1.020 -77.752 115.934 121.350 -99.200 -91.000 HIS 389 0.900 -88.906 116.690 120.695 -99.200 -91.000 TYR 394 0.840 -92.048 111.032 110.944 -99.200 -91.000 TYR 395 0.840 -92.457 100.968 107.026 -99.200 -91.000 TYR 407 0.840 -82.275 107.149 121.055 -99.200 -91.000 PHE 419 1.000 -97.365 118.212 127.826 -99.200 -91.000 TYR 424 0.840 -91.893 113.490 117.968 -99.200 -91.000 TYR 437 0.840 -99.284 108.157 102.606 -99.200 -91.000 PHE 445 1.000 -87.621 102.131 118.794 -99.200 -91.000 HIS 450 0.900 -84.852 110.998 133.277 -99.200 -91.000 TYR 452 0.840 -86.535 114.934 136.858 -99.200 -91.000 HIS 455 0.900 -92.087 114.114 138.718 -99.200 -91.000 PHE 470 1.000 -104.470 104.536 125.031 -99.200 -91.000 PHE 475 1.000 -105.909 116.089 112.614 -99.200 -91.000 PHE 485 1.000 -103.761 119.752 110.853 -99.200 -91.000 TRP 487 1.040 -107.760 123.797 121.530 -99.200 -91.000 TRP6 487 1.020 -107.069 121.552 121.784 -99.200 -91.000 TYR 495 0.840 -108.358 112.031 128.142 -99.200 -91.000 TYR 496 0.840 -116.144 109.515 128.754 -99.200 -91.000 TYR 498 0.840 -108.902 106.090 136.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dl5A1 GLU 3 HA -0.02 0.02 0.12 -0.75 4.29 3.66 3dl5A1 GLU 3 HB2 -0.02 -0.06 0.18 -0.04 2.09 2.14 3dl5A1 GLU 3 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.92 3dl5A1 GLU 3 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 3dl5A1 GLU 3 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 3dl5A1 LYS 4 H -0.03 0.09 0.14 -0.55 8.42 8.06 3dl5A1 LYS 4 HA -0.03 0.16 0.83 -0.75 4.32 4.52 3dl5A1 LYS 4 HB2 -0.05 0.01 0.29 -0.04 1.87 2.08 3dl5A1 LYS 4 HB3 -0.03 0.08 -0.01 -0.04 1.79 1.79 3dl5A1 LYS 4 HG2 -0.05 -0.19 0.00 -0.04 1.46 1.18 3dl5A1 LYS 4 HG3 -0.06 -0.03 -0.16 -0.04 1.46 1.16 3dl5A1 LYS 4 HD2 -0.05 -0.14 -0.24 -0.04 1.69 1.22 3dl5A1 LYS 4 HD3 -0.04 0.28 -0.03 -0.04 1.68 1.86 3dl5A1 LYS 4 HE2 -0.03 -0.10 -0.01 -0.04 2.99 2.82 3dl5A1 LYS 4 HE3 -0.04 -0.18 0.08 -0.04 2.99 2.82 3dl5A1 ASN 5 H -0.05 0.17 0.23 -0.55 8.53 8.32 3dl5A1 ASN 5 HA -0.03 0.10 0.56 -0.75 4.76 4.63 3dl5A1 ASN 5 HB2 -0.05 0.03 0.19 -0.04 2.88 3.00 3dl5A1 ASN 5 HB3 -0.12 -0.01 0.04 -0.04 2.79 2.66 3dl5A1 ASN 5 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.91 3dl5A1 ASN 5 HD22 -0.05 0.00 -0.20 -0.04 7.74 7.45 3dl5A1 VAL 6 H -0.02 0.14 0.24 -0.55 8.24 8.05 3dl5A1 VAL 6 HA -0.11 0.27 0.98 -0.75 4.13 4.51 3dl5A1 VAL 6 HB 0.04 0.05 0.39 -0.04 2.12 2.56 3dl5A1 VAL 6 HG13 0.05 -0.04 -0.17 -0.04 0.97 0.77 3dl5A1 VAL 6 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.78 3dl5A1 SER 7 H -0.17 0.67 0.33 -0.55 8.46 8.75 3dl5A1 SER 7 HA 0.13 0.18 1.24 -0.75 4.49 5.29 3dl5A1 SER 7 HB2 0.28 0.07 -0.10 -0.04 3.95 4.15 3dl5A1 SER 7 HB3 0.09 -0.10 0.01 -0.04 3.93 3.88 3dl5A1 ILE 8 H 0.20 0.67 0.45 -0.55 8.25 9.02 3dl5A1 ILE 8 HA 0.33 0.14 0.85 -0.75 4.18 4.74 3dl5A1 ILE 8 HB 0.16 0.03 0.22 -0.04 1.89 2.26 3dl5A1 ILE 8 HG12 0.43 0.05 0.09 -0.04 1.49 2.02 3dl5A1 ILE 8 HG13 0.24 -0.04 -0.04 -0.04 1.21 1.33 3dl5A1 ILE 8 HG23 0.13 0.01 -0.21 -0.04 0.93 0.81 3dl5A1 ILE 8 HD13 0.23 -0.00 -0.04 -0.04 0.88 1.02 3dl5A1 VAL 9 H 0.37 0.48 0.26 -0.55 8.24 8.81 3dl5A1 VAL 9 HA 0.32 0.24 0.97 -0.75 4.13 4.91 3dl5A1 VAL 9 HB 0.29 -0.03 0.08 -0.04 2.12 2.43 3dl5A1 VAL 9 HG13 0.18 -0.01 -0.04 -0.04 0.97 1.06 3dl5A1 VAL 9 HG23 0.11 0.02 -0.21 -0.04 0.95 0.84 3dl5A1 VAL 10 H 0.11 0.59 0.31 -0.55 8.24 8.70 3dl5A1 VAL 10 HA 0.14 0.10 0.62 -0.75 4.13 4.23 3dl5A1 VAL 10 HB -0.50 0.06 -0.23 -0.04 2.12 1.41 3dl5A1 VAL 10 HG13 -1.20 0.01 -0.18 -0.04 0.97 -0.44 3dl5A1 VAL 10 HG23 -0.23 -0.01 -0.16 -0.04 0.95 0.51 3dl5A1 ALA 11 H 0.10 0.22 0.14 -0.55 8.40 8.31 3dl5A1 ALA 11 HA 0.03 0.28 1.04 -0.75 4.34 4.93 3dl5A1 ALA 11 HB3 0.27 -0.01 0.06 -0.04 1.41 1.69 3dl5A1 ALA 12 H -0.05 0.59 0.25 -0.55 8.40 8.64 3dl5A1 ALA 12 HA 0.22 0.35 0.91 -0.75 4.34 5.06 3dl5A1 ALA 12 HB3 -0.05 -0.05 -0.11 -0.04 1.41 1.16 3dl5A1 SER 13 H 0.01 0.35 0.23 -0.55 8.46 8.52 3dl5A1 SER 13 HA -0.17 0.22 0.70 -0.75 4.49 4.49 3dl5A1 SER 13 HB2 0.03 0.13 0.26 -0.04 3.95 4.34 3dl5A1 SER 13 HB3 0.21 0.12 0.25 -0.04 3.93 4.47 3dl5A1 VAL 14 H -0.14 0.56 0.31 -0.55 8.24 8.42 3dl5A1 VAL 14 HA -0.08 0.08 0.29 -0.75 4.13 3.66 3dl5A1 VAL 14 HB -0.23 -0.10 0.06 -0.04 2.12 1.81 3dl5A1 VAL 14 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.82 3dl5A1 VAL 14 HG23 -0.06 0.08 -0.12 -0.04 0.95 0.81 3dl5A1 LEU 15 H -0.20 -0.02 -0.06 -0.55 8.37 7.54 3dl5A1 LEU 15 HA -0.11 0.30 0.81 -0.75 4.35 4.60 3dl5A1 LEU 15 HB2 -0.17 -0.12 0.08 -0.04 1.64 1.39 3dl5A1 LEU 15 HB3 -0.10 0.04 -0.00 -0.04 1.64 1.54 3dl5A1 LEU 15 HG -0.37 -0.08 -0.04 -0.04 1.64 1.10 3dl5A1 LEU 15 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.74 3dl5A1 LEU 15 HD23 -0.15 0.07 -0.09 -0.04 0.89 0.68 3dl5A1 SER 16 H -0.04 -0.05 -0.02 -0.55 8.46 7.81 3dl5A1 SER 16 HA -0.01 0.37 1.05 -0.75 4.49 5.15 3dl5A1 SER 16 HB2 0.16 0.01 0.09 -0.04 3.95 4.17 3dl5A1 SER 16 HB3 0.07 0.05 -0.01 -0.04 3.93 4.00 3dl5A1 SER 17 H -0.05 0.37 -0.13 -0.55 8.46 8.10 3dl5A1 SER 17 HA -0.02 0.14 0.28 -0.75 4.49 4.14 3dl5A1 SER 17 HB2 0.09 0.23 0.11 -0.04 3.95 4.35 3dl5A1 SER 17 HB3 0.15 -0.15 0.25 -0.04 3.93 4.15 3dl5A1 GLY 18 H -0.46 -0.02 -0.03 -0.55 8.43 7.38 3dl5A1 GLY 18 HA2 -0.63 0.19 0.72 -0.51 4.01 3.77 3dl5A1 GLY 18 HA3 -2.13 0.03 0.38 -0.51 4.01 1.77 3dl5A1 ILE 19 H -0.31 0.62 0.49 -0.55 8.25 8.49 3dl5A1 ILE 19 HA -0.15 0.30 1.10 -0.75 4.18 4.68 3dl5A1 ILE 19 HB 0.03 0.03 0.13 -0.04 1.89 2.04 3dl5A1 ILE 19 HG12 0.01 -0.01 -0.46 -0.04 1.49 0.99 3dl5A1 ILE 19 HG13 -0.03 -0.02 -0.37 -0.04 1.21 0.74 3dl5A1 ILE 19 HG23 0.07 0.05 -0.26 -0.04 0.93 0.75 3dl5A1 ILE 19 HD13 0.28 -0.04 -0.15 -0.04 0.88 0.93 3dl5A1 GLY 20 H -0.20 0.18 0.39 -0.55 8.43 8.26 3dl5A1 GLY 20 HA2 -0.22 0.41 0.86 -0.51 4.01 4.56 3dl5A1 GLY 20 HA3 -0.12 -0.08 0.33 -0.51 4.01 3.63 3dl5A1 ILE 21 H -0.12 0.73 0.14 -0.55 8.25 8.45 3dl5A1 ILE 21 HA -0.05 -0.10 0.56 -0.75 4.18 3.84 3dl5A1 ILE 21 HB -0.05 0.21 -0.15 -0.04 1.89 1.86 3dl5A1 ILE 21 HG12 -0.09 0.05 -0.14 -0.04 1.49 1.28 3dl5A1 ILE 21 HG13 -0.06 0.03 -0.29 -0.04 1.21 0.85 3dl5A1 ILE 21 HG23 -0.11 0.02 -0.24 -0.04 0.93 0.55 3dl5A1 ILE 21 HD13 -0.05 -0.07 -0.18 -0.04 0.88 0.54 3dl5A1 ASN 22 H -0.04 0.12 0.07 -0.55 8.53 8.13 3dl5A1 ASN 22 HA -0.04 0.02 0.33 -0.75 4.76 4.32 3dl5A1 ASN 22 HB2 -0.05 0.14 -0.16 -0.04 2.88 2.77 3dl5A1 ASN 22 HB3 -0.04 0.05 0.17 -0.04 2.79 2.93 3dl5A1 ASN 22 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 3dl5A1 ASN 22 HD22 -0.02 -0.01 0.07 -0.04 7.74 7.73 3dl5A1 GLY 23 H -0.05 -0.03 -0.18 -0.55 8.43 7.62 3dl5A1 GLY 23 HA2 -0.05 -0.09 0.26 -0.51 4.01 3.63 3dl5A1 GLY 23 HA3 -0.05 0.10 0.37 -0.51 4.01 3.92 3dl5A1 GLN 24 H -0.09 0.31 -0.36 -0.55 8.47 7.78 3dl5A1 GLN 24 HA -0.11 0.20 0.89 -0.75 4.36 4.58 3dl5A1 GLN 24 HB2 -0.10 0.11 -0.02 -0.04 2.15 2.09 3dl5A1 GLN 24 HB3 -0.11 -0.07 0.18 -0.04 2.02 1.98 3dl5A1 GLN 24 HG2 -0.08 0.03 -0.02 -0.04 2.40 2.30 3dl5A1 GLN 24 HG3 -0.07 0.07 -0.34 -0.04 2.39 2.00 3dl5A1 GLN 24 HE21 -0.05 -0.05 -0.01 -0.04 6.97 6.82 3dl5A1 GLN 24 HE22 -0.06 0.01 -0.00 -0.04 7.69 7.60 3dl5A1 LEU 25 H -0.19 0.16 0.20 -0.55 8.37 7.99 3dl5A1 LEU 25 HA -0.45 0.24 0.74 -0.75 4.35 4.13 3dl5A1 LEU 25 HB2 -0.31 0.08 0.18 -0.04 1.64 1.55 3dl5A1 LEU 25 HB3 -0.82 0.00 0.13 -0.04 1.64 0.92 3dl5A1 LEU 25 HG -0.19 -0.06 0.04 -0.04 1.64 1.39 3dl5A1 LEU 25 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 3dl5A1 LEU 25 HD23 -0.24 0.04 0.08 -0.04 0.89 0.73 3dl5A1 PRO 26 HA -0.17 0.11 0.32 -0.51 4.44 4.19 3dl5A1 PRO 26 HB2 -0.00 0.01 -0.12 -0.04 2.28 2.13 3dl5A1 PRO 26 HB3 0.12 0.08 -0.01 -0.04 2.02 2.17 3dl5A1 PRO 26 HG2 -0.35 0.03 -0.27 -0.04 2.03 1.40 3dl5A1 PRO 26 HG3 -0.03 -0.01 -0.28 -0.04 2.03 1.67 3dl5A1 PRO 26 HD2 -1.64 0.17 0.05 -0.04 3.68 2.22 3dl5A1 PRO 26 HD3 -0.53 0.20 0.01 -0.04 3.65 3.29 3dl5A1 TRP 27 H -0.52 0.18 -0.66 -0.55 7.97 6.42 3dl5A1 TRP 27 HA -0.00 0.15 0.61 -0.75 4.62 4.62 3dl5A1 TRP 27 HB2 -0.02 -0.04 -0.11 -0.04 3.23 3.02 3dl5A1 TRP 27 HB3 0.02 0.15 -0.31 -0.04 3.23 3.04 3dl5A1 TRP 27 HD1 -0.07 -0.14 -0.38 -0.04 7.22 6.59 3dl5A1 TRP 27 HE1 -0.07 -0.00 -0.10 -0.04 10.20 9.99 3dl5A1 TRP 27 HE3 0.12 0.10 -0.29 -0.04 7.59 7.48 3dl5A1 TRP 27 HZ2 -0.06 0.10 -0.23 -0.04 7.44 7.20 3dl5A1 TRP 27 HZ3 0.19 -0.00 -0.06 -0.04 7.13 7.22 3dl5A1 TRP 27 HH2 -0.11 0.12 -0.01 -0.04 7.19 7.15 3dl5A1 SER 28 H 0.21 0.24 0.01 -0.55 8.46 8.38 3dl5A1 SER 28 HA 0.12 0.16 0.79 -0.75 4.49 4.82 3dl5A1 SER 28 HB2 0.05 0.06 -0.07 -0.04 3.95 3.94 3dl5A1 SER 28 HB3 0.07 0.01 0.16 -0.04 3.93 4.13 3dl5A1 ILE 29 H 0.18 0.27 -0.12 -0.55 8.25 8.04 3dl5A1 ILE 29 HA 0.00 0.21 0.90 -0.75 4.18 4.54 3dl5A1 ILE 29 HB -0.16 0.00 0.09 -0.04 1.89 1.78 3dl5A1 ILE 29 HG12 -0.14 0.14 -0.19 -0.04 1.49 1.26 3dl5A1 ILE 29 HG13 0.01 -0.14 -0.48 -0.04 1.21 0.57 3dl5A1 ILE 29 HG23 -0.56 -0.05 -0.10 -0.04 0.93 0.17 3dl5A1 ILE 29 HD13 -0.73 0.03 -0.17 -0.04 0.88 -0.02 3dl5A1 SER 30 H 0.04 0.28 0.03 -0.55 8.46 8.26 3dl5A1 SER 30 HA 0.05 0.09 0.36 -0.75 4.49 4.23 3dl5A1 SER 30 HB2 0.04 0.05 0.03 -0.04 3.95 4.04 3dl5A1 SER 30 HB3 0.04 0.07 0.06 -0.04 3.93 4.06 3dl5A1 GLU 31 H 0.06 0.14 -0.15 -0.55 8.60 8.11 3dl5A1 GLU 31 HA 0.08 0.11 0.44 -0.75 4.29 4.18 3dl5A1 GLU 31 HB2 0.20 -0.00 -0.02 -0.04 2.09 2.23 3dl5A1 GLU 31 HB3 0.13 0.06 -0.03 -0.04 1.99 2.11 3dl5A1 GLU 31 HG2 0.08 0.08 -0.00 -0.04 2.34 2.45 3dl5A1 GLU 31 HG3 0.07 0.02 0.01 -0.04 2.34 2.40 3dl5A1 ASP 32 H 0.02 0.19 -0.37 -0.55 8.40 7.69 3dl5A1 ASP 32 HA 0.35 0.08 0.36 -0.75 4.63 4.66 3dl5A1 ASP 32 HB2 -0.16 -0.01 -0.00 -0.04 2.71 2.50 3dl5A1 ASP 32 HB3 0.02 0.18 0.06 -0.04 2.70 2.92 3dl5A1 LEU 33 H 0.10 0.20 -0.24 -0.55 8.37 7.88 3dl5A1 LEU 33 HA 0.13 0.08 0.51 -0.75 4.35 4.31 3dl5A1 LEU 33 HB2 0.06 0.07 0.15 -0.04 1.64 1.88 3dl5A1 LEU 33 HB3 0.05 0.03 -0.02 -0.04 1.64 1.66 3dl5A1 LEU 33 HG 0.04 -0.02 -0.04 -0.04 1.64 1.58 3dl5A1 LEU 33 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 3dl5A1 LEU 33 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 3dl5A1 LYS 34 H 0.11 0.59 -0.08 -0.55 8.42 8.48 3dl5A1 LYS 34 HA 0.07 0.03 0.33 -0.75 4.32 3.99 3dl5A1 LYS 34 HB2 0.09 0.06 0.25 -0.04 1.87 2.23 3dl5A1 LYS 34 HB3 0.06 0.00 -0.04 -0.04 1.79 1.77 3dl5A1 LYS 34 HG2 0.04 -0.01 0.00 -0.04 1.46 1.44 3dl5A1 LYS 34 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 3dl5A1 LYS 34 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 3dl5A1 LYS 34 HD3 0.06 -0.01 -0.13 -0.04 1.68 1.55 3dl5A1 LYS 34 HE2 0.03 0.02 -0.03 -0.04 2.99 2.98 3dl5A1 LYS 34 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.90 3dl5A1 PHE 35 H 0.27 0.56 -0.22 -0.55 8.34 8.40 3dl5A1 PHE 35 HA -0.07 -0.01 0.34 -0.75 4.62 4.13 3dl5A1 PHE 35 HB2 0.00 0.02 0.07 -0.04 3.15 3.20 3dl5A1 PHE 35 HB3 0.21 0.14 0.11 -0.04 3.06 3.49 3dl5A1 PHE 35 HD2 -0.00 0.02 -0.09 -0.04 7.28 7.17 3dl5A1 PHE 35 HE2 0.03 0.00 -0.10 -0.04 7.38 7.27 3dl5A1 PHE 35 HZ 0.10 0.01 -0.09 -0.04 7.32 7.30 3dl5A1 PHE 36 H 0.33 0.52 -0.21 -0.55 8.34 8.44 3dl5A1 PHE 36 HA -0.19 -0.03 0.33 -0.75 4.62 3.97 3dl5A1 PHE 36 HB2 0.08 -0.03 0.10 -0.04 3.15 3.26 3dl5A1 PHE 36 HB3 0.02 0.16 0.18 -0.04 3.06 3.38 3dl5A1 PHE 36 HD2 -0.01 0.01 -0.19 -0.04 7.28 7.05 3dl5A1 PHE 36 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 3dl5A1 PHE 36 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 3dl5A1 SER 37 H 0.11 0.54 -0.31 -0.55 8.46 8.26 3dl5A1 SER 37 HA -0.08 0.03 0.40 -0.75 4.49 4.08 3dl5A1 SER 37 HB2 0.11 -0.04 0.04 -0.04 3.95 4.02 3dl5A1 SER 37 HB3 0.02 0.14 0.15 -0.04 3.93 4.20 3dl5A1 LYS 38 H -0.16 0.61 0.01 -0.55 8.42 8.33 3dl5A1 LYS 38 HA -0.15 0.01 0.37 -0.75 4.32 3.80 3dl5A1 LYS 38 HB2 -0.29 0.04 0.15 -0.04 1.87 1.72 3dl5A1 LYS 38 HB3 -0.16 -0.05 -0.02 -0.04 1.79 1.52 3dl5A1 LYS 38 HG2 -0.06 0.24 0.01 -0.04 1.46 1.61 3dl5A1 LYS 38 HG3 -0.04 -0.09 -0.09 -0.04 1.46 1.19 3dl5A1 LYS 38 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 3dl5A1 LYS 38 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 3dl5A1 LYS 38 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3dl5A1 LYS 38 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.85 3dl5A1 ILE 39 H -0.63 0.78 -0.04 -0.55 8.25 7.81 3dl5A1 ILE 39 HA -0.48 0.01 0.39 -0.75 4.18 3.34 3dl5A1 ILE 39 HB -0.96 0.13 0.08 -0.04 1.89 1.10 3dl5A1 ILE 39 HG12 -1.28 -0.03 -0.02 -0.04 1.49 0.12 3dl5A1 ILE 39 HG13 -1.43 -0.07 -0.06 -0.04 1.21 -0.39 3dl5A1 ILE 39 HG23 -0.82 -0.01 -0.23 -0.04 0.93 -0.16 3dl5A1 ILE 39 HD13 -0.77 -0.01 -0.03 -0.04 0.88 0.03 3dl5A1 THR 40 H -0.75 0.54 -0.17 -0.55 8.28 7.35 3dl5A1 THR 40 HA -1.44 0.07 0.42 -0.75 4.39 2.69 3dl5A1 THR 40 HB -0.60 -0.07 -0.00 -0.04 4.32 3.61 3dl5A1 THR 40 HG23 -1.46 -0.01 -0.01 -0.04 1.22 -0.30 3dl5A1 ASN 41 H -0.29 0.33 -0.39 -0.55 8.53 7.63 3dl5A1 ASN 41 HA -0.09 0.12 0.69 -0.75 4.76 4.72 3dl5A1 ASN 41 HB2 -0.13 0.24 0.12 -0.04 2.88 3.08 3dl5A1 ASN 41 HB3 -0.07 -0.11 -0.02 -0.04 2.79 2.55 3dl5A1 ASN 41 HD21 -0.03 -0.03 -0.05 -0.04 7.03 6.89 3dl5A1 ASN 41 HD22 -0.07 0.07 -0.05 -0.04 7.74 7.65 3dl5A1 ASN 42 H -0.16 0.27 -0.25 -0.55 8.53 7.84 3dl5A1 ASN 42 HA -0.05 -0.06 0.43 -0.75 4.76 4.33 3dl5A1 ASN 42 HB2 -0.13 0.19 0.16 -0.04 2.88 3.06 3dl5A1 ASN 42 HB3 -0.05 0.09 0.16 -0.04 2.79 2.95 3dl5A1 ASN 42 HD21 -0.00 -0.07 -0.09 -0.04 7.03 6.82 3dl5A1 ASN 42 HD22 0.00 0.02 -0.05 -0.04 7.74 7.66 3dl5A1 LYS 43 H -0.01 0.24 0.24 -0.55 8.42 8.34 3dl5A1 LYS 43 HA 0.02 0.08 0.54 -0.75 4.32 4.20 3dl5A1 LYS 43 HB2 0.01 -0.19 -0.02 -0.04 1.87 1.64 3dl5A1 LYS 43 HB3 0.03 0.13 -0.28 -0.04 1.79 1.62 3dl5A1 LYS 43 HG2 -0.00 0.32 -0.07 -0.04 1.46 1.66 3dl5A1 LYS 43 HG3 -0.00 -0.10 -0.31 -0.04 1.46 1.01 3dl5A1 LYS 43 HD2 0.01 0.02 -0.23 -0.04 1.69 1.45 3dl5A1 LYS 43 HD3 0.01 -0.06 -0.12 -0.04 1.68 1.47 3dl5A1 LYS 43 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 3dl5A1 LYS 43 HE3 -0.00 -0.16 -0.11 -0.04 2.99 2.67 3dl5A1 CYS 44 H 0.00 0.08 0.10 -0.55 8.50 8.13 3dl5A1 CYS 44 HA -0.00 0.23 0.90 -0.75 4.58 4.95 3dl5A1 CYS 44 HB2 -0.00 -0.02 0.14 -0.04 2.97 3.05 3dl5A1 CYS 44 HB3 -0.00 0.00 -0.06 -0.04 2.97 2.87 3dl5A1 ASP 45 H -0.00 0.08 0.09 -0.55 8.40 8.02 3dl5A1 ASP 45 HA -0.00 0.11 0.73 -0.75 4.63 4.72 3dl5A1 ASP 45 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 3dl5A1 ASP 45 HB3 -0.00 0.03 0.19 -0.04 2.70 2.89 3dl5A1 SER 46 H -0.00 0.23 0.17 -0.55 8.46 8.31 3dl5A1 SER 46 HA -0.00 0.16 0.29 -0.75 4.49 4.19 3dl5A1 SER 46 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 3dl5A1 SER 46 HB3 -0.00 0.03 0.13 -0.04 3.93 4.04 3dl5A1 ASN 47 H -0.00 -0.08 -0.73 -0.55 8.53 7.18 3dl5A1 ASN 47 HA 0.00 0.18 0.82 -0.75 4.76 5.01 3dl5A1 ASN 47 HB2 -0.00 -0.05 -0.01 -0.04 2.88 2.78 3dl5A1 ASN 47 HB3 -0.00 0.00 0.08 -0.04 2.79 2.83 3dl5A1 ASN 47 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.91 3dl5A1 ASN 47 HD22 0.00 0.09 0.05 -0.04 7.74 7.84 3dl5A1 LYS 48 H 0.00 0.52 -0.02 -0.55 8.42 8.37 3dl5A1 LYS 48 HA 0.00 0.17 0.98 -0.75 4.32 4.71 3dl5A1 LYS 48 HB2 0.00 -0.07 0.03 -0.04 1.87 1.79 3dl5A1 LYS 48 HB3 0.00 0.08 -0.13 -0.04 1.79 1.70 3dl5A1 LYS 48 HG2 -0.00 0.06 -0.08 -0.04 1.46 1.40 3dl5A1 LYS 48 HG3 -0.00 -0.24 -0.15 -0.04 1.46 1.03 3dl5A1 LYS 48 HD2 -0.00 -0.17 -0.01 -0.04 1.69 1.46 3dl5A1 LYS 48 HD3 -0.01 0.20 -0.19 -0.04 1.68 1.64 3dl5A1 LYS 48 HE2 -0.00 0.08 -0.01 -0.04 2.99 3.01 3dl5A1 LYS 48 HE3 -0.00 -0.17 -0.02 -0.04 2.99 2.76 3dl5A1 LYS 49 H 0.01 0.82 0.52 -0.55 8.42 9.21 3dl5A1 LYS 49 HA 0.01 0.22 0.89 -0.75 4.32 4.69 3dl5A1 LYS 49 HB2 0.01 -0.06 -0.02 -0.04 1.87 1.76 3dl5A1 LYS 49 HB3 0.02 0.05 0.14 -0.04 1.79 1.95 3dl5A1 LYS 49 HG2 0.01 0.14 -0.05 -0.04 1.46 1.52 3dl5A1 LYS 49 HG3 0.01 -0.06 -0.37 -0.04 1.46 1.00 3dl5A1 LYS 49 HD2 0.01 -0.05 -0.19 -0.04 1.69 1.41 3dl5A1 LYS 49 HD3 0.01 0.04 -0.36 -0.04 1.68 1.33 3dl5A1 LYS 49 HE2 0.01 0.04 -0.08 -0.04 2.99 2.91 3dl5A1 LYS 49 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.81 3dl5A1 ASN 50 H 0.03 0.29 0.28 -0.55 8.53 8.59 3dl5A1 ASN 50 HA 0.06 0.10 1.03 -0.75 4.76 5.20 3dl5A1 ASN 50 HB2 0.07 0.13 0.18 -0.04 2.88 3.22 3dl5A1 ASN 50 HB3 0.27 0.01 0.03 -0.04 2.79 3.05 3dl5A1 ASN 50 HD21 0.11 0.24 -0.44 -0.04 7.03 6.90 3dl5A1 ASN 50 HD22 0.07 0.36 -0.29 -0.04 7.74 7.83 3dl5A1 ALA 51 H 0.06 0.61 0.41 -0.55 8.40 8.94 3dl5A1 ALA 51 HA 0.04 0.27 1.07 -0.75 4.34 4.97 3dl5A1 ALA 51 HB3 0.01 -0.02 0.05 -0.04 1.41 1.40 3dl5A1 LEU 52 H 0.06 0.75 0.40 -0.55 8.37 9.03 3dl5A1 LEU 52 HA 0.17 0.25 1.14 -0.75 4.35 5.15 3dl5A1 LEU 52 HB2 0.10 -0.07 0.18 -0.04 1.64 1.81 3dl5A1 LEU 52 HB3 0.16 -0.03 0.03 -0.04 1.64 1.76 3dl5A1 LEU 52 HG 0.06 0.04 -0.10 -0.04 1.64 1.60 3dl5A1 LEU 52 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.88 3dl5A1 LEU 52 HD23 0.03 -0.00 -0.40 -0.04 0.89 0.48 3dl5A1 ILE 53 H 0.10 0.77 0.45 -0.55 8.25 9.02 3dl5A1 ILE 53 HA 0.01 0.31 0.90 -0.75 4.18 4.65 3dl5A1 ILE 53 HB 0.04 -0.07 0.19 -0.04 1.89 2.01 3dl5A1 ILE 53 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.34 3dl5A1 ILE 53 HG13 -0.01 0.03 -0.11 -0.04 1.21 1.08 3dl5A1 ILE 53 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3dl5A1 ILE 53 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 3dl5A1 MET 54 H -0.00 0.71 0.41 -0.55 8.47 9.05 3dl5A1 MET 54 HA -0.01 0.13 0.71 -0.75 4.52 4.61 3dl5A1 MET 54 HB2 0.06 -0.07 -0.05 -0.04 2.15 2.05 3dl5A1 MET 54 HB3 0.08 0.07 -0.31 -0.04 2.03 1.83 3dl5A1 MET 54 HG2 0.03 0.09 -0.14 -0.04 2.63 2.58 3dl5A1 MET 54 HG3 0.08 -0.06 -0.18 -0.04 2.56 2.36 3dl5A1 MET 54 HE3 0.16 0.03 -0.17 -0.04 2.10 2.08 3dl5A1 GLY 55 H -0.02 0.41 0.33 -0.55 8.43 8.60 3dl5A1 GLY 55 HA2 0.02 0.18 0.67 -0.51 4.01 4.36 3dl5A1 GLY 55 HA3 0.01 -0.08 0.46 -0.51 4.01 3.88 3dl5A1 ARG 56 H 0.05 0.33 0.30 -0.55 8.46 8.59 3dl5A1 ARG 56 HA 0.20 0.15 0.35 -0.75 4.34 4.28 3dl5A1 ARG 56 HB2 0.08 0.11 0.17 -0.04 1.90 2.21 3dl5A1 ARG 56 HB3 0.07 -0.06 0.15 -0.04 1.80 1.92 3dl5A1 ARG 56 HG2 0.20 0.00 -0.05 -0.04 1.67 1.79 3dl5A1 ARG 56 HG3 0.17 0.03 0.00 -0.04 1.67 1.84 3dl5A1 ARG 56 HD2 0.08 0.03 -0.02 -0.04 3.22 3.28 3dl5A1 ARG 56 HD3 0.06 -0.06 0.02 -0.04 3.22 3.21 3dl5A1 LYS 57 H 0.06 0.05 -0.09 -0.55 8.42 7.89 3dl5A1 LYS 57 HA 0.04 0.16 0.49 -0.75 4.32 4.25 3dl5A1 LYS 57 HB2 0.02 -0.09 0.10 -0.04 1.87 1.86 3dl5A1 LYS 57 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 3dl5A1 LYS 57 HG2 0.02 0.08 0.05 -0.04 1.46 1.56 3dl5A1 LYS 57 HG3 0.03 -0.06 0.09 -0.04 1.46 1.47 3dl5A1 LYS 57 HD2 0.01 -0.06 0.05 -0.04 1.69 1.65 3dl5A1 LYS 57 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 3dl5A1 LYS 57 HE2 0.01 0.04 0.02 -0.04 2.99 3.03 3dl5A1 LYS 57 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 3dl5A1 THR 58 H 0.06 0.08 -0.27 -0.55 8.28 7.61 3dl5A1 THR 58 HA 0.01 0.09 0.39 -0.75 4.39 4.12 3dl5A1 THR 58 HB 0.06 0.11 0.02 -0.04 4.32 4.48 3dl5A1 THR 58 HG23 0.03 0.06 -0.16 -0.04 1.22 1.11 3dl5A1 TRP 59 H 0.27 0.31 -0.31 -0.55 7.97 7.68 3dl5A1 TRP 59 HA -0.01 0.07 0.29 -0.75 4.62 4.22 3dl5A1 TRP 59 HB2 0.00 0.01 -0.03 -0.04 3.23 3.18 3dl5A1 TRP 59 HB3 -0.00 0.15 0.14 -0.04 3.23 3.48 3dl5A1 TRP 59 HD1 -0.00 -0.06 -0.08 -0.04 7.22 7.04 3dl5A1 TRP 59 HE1 -0.00 0.02 -0.08 -0.04 10.20 10.09 3dl5A1 TRP 59 HE3 0.00 0.01 -0.06 -0.04 7.59 7.51 3dl5A1 TRP 59 HZ2 0.00 0.07 -0.12 -0.04 7.44 7.35 3dl5A1 TRP 59 HZ3 0.01 0.13 -0.29 -0.04 7.13 6.94 3dl5A1 TRP 59 HH2 0.01 0.04 -0.47 -0.04 7.19 6.73 3dl5A1 ASP 60 H 0.06 0.31 -0.32 -0.55 8.40 7.90 3dl5A1 ASP 60 HA -0.33 0.05 0.42 -0.75 4.63 4.02 3dl5A1 ASP 60 HB2 -0.04 0.11 0.24 -0.04 2.71 2.98 3dl5A1 ASP 60 HB3 -0.09 -0.01 0.01 -0.04 2.70 2.57 3dl5A1 SER 61 H -0.05 0.54 0.04 -0.55 8.46 8.44 3dl5A1 SER 61 HA -0.09 0.04 0.42 -0.75 4.49 4.11 3dl5A1 SER 61 HB2 -0.08 -0.01 0.16 -0.04 3.95 3.98 3dl5A1 SER 61 HB3 -0.06 0.02 0.21 -0.04 3.93 4.07 3dl5A1 ILE 62 H -0.10 0.36 -0.46 -0.55 8.25 7.50 3dl5A1 ILE 62 HA -0.09 0.17 0.90 -0.75 4.18 4.40 3dl5A1 ILE 62 HB -0.04 -0.00 0.17 -0.04 1.89 1.97 3dl5A1 ILE 62 HG12 0.06 0.10 0.05 -0.04 1.49 1.66 3dl5A1 ILE 62 HG13 -0.12 -0.09 -0.11 -0.04 1.21 0.84 3dl5A1 ILE 62 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 3dl5A1 ILE 62 HD13 0.26 -0.01 -0.06 -0.04 0.88 1.03 3dl5A1 GLY 63 H -0.22 0.57 -0.39 -0.55 8.43 7.85 3dl5A1 GLY 63 HA2 -0.22 0.01 0.31 -0.51 4.01 3.60 3dl5A1 GLY 63 HA3 -0.18 0.04 0.42 -0.51 4.01 3.78 3dl5A1 ARG 64 H -0.78 0.34 -0.17 -0.55 8.46 7.29 3dl5A1 ARG 64 HA -3.13 -0.01 0.23 -0.75 4.34 0.67 3dl5A1 ARG 64 HB2 -0.48 0.16 -0.06 -0.04 1.90 1.48 3dl5A1 ARG 64 HB3 -0.58 -0.07 0.17 -0.04 1.80 1.27 3dl5A1 ARG 64 HG2 -2.14 -0.02 -0.17 -0.04 1.67 -0.70 3dl5A1 ARG 64 HG3 -0.72 0.00 -0.16 -0.04 1.67 0.76 3dl5A1 ARG 64 HD2 -0.22 0.01 -0.06 -0.04 3.22 2.91 3dl5A1 ARG 64 HD3 -0.10 -0.02 -0.04 -0.04 3.22 3.02 3dl5A1 ARG 65 H -0.36 0.28 -0.19 -0.55 8.46 7.64 3dl5A1 ARG 65 HA 0.04 0.12 0.75 -0.75 4.34 4.50 3dl5A1 ARG 65 HB2 -0.04 0.03 -0.00 -0.04 1.90 1.84 3dl5A1 ARG 65 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.76 3dl5A1 ARG 65 HG2 -0.11 0.12 -0.33 -0.04 1.67 1.31 3dl5A1 ARG 65 HG3 -0.17 0.07 -0.47 -0.04 1.67 1.06 3dl5A1 ARG 65 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.07 3dl5A1 ARG 65 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 3dl5A1 PRO 66 HA 0.26 0.03 0.41 -0.51 4.44 4.63 3dl5A1 PRO 66 HB2 0.09 0.11 -0.07 -0.04 2.28 2.36 3dl5A1 PRO 66 HB3 0.14 0.00 -0.01 -0.04 2.02 2.11 3dl5A1 PRO 66 HG2 0.08 0.01 -0.02 -0.04 2.03 2.05 3dl5A1 PRO 66 HG3 0.09 0.00 0.02 -0.04 2.03 2.09 3dl5A1 PRO 66 HD2 0.09 0.09 0.18 -0.04 3.68 4.00 3dl5A1 PRO 66 HD3 0.19 0.13 0.12 -0.04 3.65 4.05 3dl5A1 LEU 67 H 0.12 0.16 0.10 -0.55 8.37 8.21 3dl5A1 LEU 67 HA 0.08 0.10 0.74 -0.75 4.35 4.51 3dl5A1 LEU 67 HB2 0.11 -0.02 0.05 -0.04 1.64 1.73 3dl5A1 LEU 67 HB3 0.10 0.07 -0.04 -0.04 1.64 1.73 3dl5A1 LEU 67 HG 0.15 0.03 -0.10 -0.04 1.64 1.68 3dl5A1 LEU 67 HD13 0.22 -0.01 -0.06 -0.04 0.93 1.04 3dl5A1 LEU 67 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 3dl5A1 LYS 68 H 0.05 0.12 0.10 -0.55 8.42 8.13 3dl5A1 LYS 68 HA 0.03 0.01 0.36 -0.75 4.32 3.97 3dl5A1 LYS 68 HB2 0.03 0.01 0.13 -0.04 1.87 1.99 3dl5A1 LYS 68 HB3 0.02 0.02 0.06 -0.04 1.79 1.84 3dl5A1 LYS 68 HG2 0.01 0.05 -0.10 -0.04 1.46 1.37 3dl5A1 LYS 68 HG3 0.02 -0.02 0.05 -0.04 1.46 1.46 3dl5A1 LYS 68 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 3dl5A1 LYS 68 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3dl5A1 LYS 68 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 3dl5A1 LYS 68 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 3dl5A1 ASN 69 H 0.02 0.09 0.18 -0.55 8.53 8.28 3dl5A1 ASN 69 HA 0.01 -0.01 0.36 -0.75 4.76 4.37 3dl5A1 ASN 69 HB2 -0.00 0.25 0.14 -0.04 2.88 3.23 3dl5A1 ASN 69 HB3 -0.00 0.02 0.21 -0.04 2.79 2.97 3dl5A1 ASN 69 HD21 0.00 -0.06 -0.11 -0.04 7.03 6.82 3dl5A1 ASN 69 HD22 -0.00 0.12 -0.19 -0.04 7.74 7.63 3dl5A1 ARG 70 H 0.03 0.33 -0.39 -0.55 8.46 7.87 3dl5A1 ARG 70 HA 0.02 0.17 0.95 -0.75 4.34 4.73 3dl5A1 ARG 70 HB2 0.03 -0.03 -0.14 -0.04 1.90 1.72 3dl5A1 ARG 70 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 3dl5A1 ARG 70 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 3dl5A1 ARG 70 HG3 -0.01 0.06 -0.44 -0.04 1.67 1.24 3dl5A1 ARG 70 HD2 -0.07 -0.11 -0.19 -0.04 3.22 2.82 3dl5A1 ARG 70 HD3 -0.12 0.03 -0.48 -0.04 3.22 2.62 3dl5A1 ILE 71 H 0.03 0.61 0.35 -0.55 8.25 8.68 3dl5A1 ILE 71 HA 0.01 0.25 0.98 -0.75 4.18 4.66 3dl5A1 ILE 71 HB 0.02 -0.04 0.09 -0.04 1.89 1.91 3dl5A1 ILE 71 HG12 0.02 -0.00 -0.22 -0.04 1.49 1.24 3dl5A1 ILE 71 HG13 0.01 -0.03 -0.13 -0.04 1.21 1.02 3dl5A1 ILE 71 HG23 0.00 -0.02 -0.27 -0.04 0.93 0.60 3dl5A1 ILE 71 HD13 0.01 0.06 -0.08 -0.04 0.88 0.83 3dl5A1 ILE 72 H -0.03 0.70 0.30 -0.55 8.25 8.68 3dl5A1 ILE 72 HA -0.00 0.20 1.04 -0.75 4.18 4.67 3dl5A1 ILE 72 HB -0.15 0.01 0.20 -0.04 1.89 1.90 3dl5A1 ILE 72 HG12 0.09 0.05 -0.03 -0.04 1.49 1.56 3dl5A1 ILE 72 HG13 0.07 0.01 -0.08 -0.04 1.21 1.16 3dl5A1 ILE 72 HG23 -0.20 -0.01 -0.20 -0.04 0.93 0.47 3dl5A1 ILE 72 HD13 0.27 -0.01 -0.04 -0.04 0.88 1.06 3dl5A1 VAL 73 H -0.03 0.77 0.29 -0.55 8.24 8.72 3dl5A1 VAL 73 HA -0.04 0.23 0.89 -0.75 4.13 4.46 3dl5A1 VAL 73 HB -0.01 -0.07 0.00 -0.04 2.12 2.01 3dl5A1 VAL 73 HG13 0.08 -0.02 -0.25 -0.04 0.97 0.74 3dl5A1 VAL 73 HG23 0.03 0.02 -0.23 -0.04 0.95 0.72 3dl5A1 VAL 74 H -0.18 0.82 0.33 -0.55 8.24 8.66 3dl5A1 VAL 74 HA -0.12 0.28 0.89 -0.75 4.13 4.42 3dl5A1 VAL 74 HB -0.35 0.01 0.05 -0.04 2.12 1.79 3dl5A1 VAL 74 HG13 -0.12 -0.03 -0.28 -0.04 0.97 0.50 3dl5A1 VAL 74 HG23 -1.15 0.03 -0.15 -0.04 0.95 -0.37 3dl5A1 ILE 75 H -0.01 0.49 0.26 -0.55 8.25 8.43 3dl5A1 ILE 75 HA 0.05 0.29 0.79 -0.75 4.18 4.55 3dl5A1 ILE 75 HB 0.02 -0.15 0.12 -0.04 1.89 1.83 3dl5A1 ILE 75 HG12 0.00 0.10 -0.14 -0.04 1.49 1.41 3dl5A1 ILE 75 HG13 0.01 -0.07 -0.15 -0.04 1.21 0.95 3dl5A1 ILE 75 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.62 3dl5A1 ILE 75 HD13 0.02 0.03 -0.39 -0.04 0.88 0.50 3dl5A1 SER 76 H 0.03 0.79 0.24 -0.55 8.46 8.97 3dl5A1 SER 76 HA 0.03 0.02 0.77 -0.75 4.49 4.55 3dl5A1 SER 76 HB2 0.04 0.03 -0.13 -0.04 3.95 3.85 3dl5A1 SER 76 HB3 0.01 0.15 -0.10 -0.04 3.93 3.94 3dl5A1 SER 77 H 0.03 0.07 0.19 -0.55 8.46 8.20 3dl5A1 SER 77 HA 0.02 0.23 0.75 -0.75 4.49 4.74 3dl5A1 SER 77 HB2 0.02 0.05 0.12 -0.04 3.95 4.10 3dl5A1 SER 77 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 3dl5A1 SER 78 H 0.02 -0.16 -0.00 -0.55 8.46 7.78 3dl5A1 SER 78 HA 0.01 0.31 0.96 -0.75 4.49 5.02 3dl5A1 SER 78 HB2 0.02 0.06 -0.01 -0.04 3.95 3.97 3dl5A1 SER 78 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.85 3dl5A1 LEU 79 H 0.03 -0.14 -0.07 -0.55 8.37 7.64 3dl5A1 LEU 79 HA 0.04 0.09 0.33 -0.75 4.35 4.06 3dl5A1 LEU 79 HB2 0.01 -0.10 -0.05 -0.04 1.64 1.46 3dl5A1 LEU 79 HB3 0.01 0.16 -0.19 -0.04 1.64 1.58 3dl5A1 LEU 79 HG 0.10 -0.13 -0.01 -0.04 1.64 1.56 3dl5A1 LEU 79 HD13 0.14 0.01 -0.10 -0.04 0.93 0.94 3dl5A1 LEU 79 HD23 0.14 0.03 -0.01 -0.04 0.89 1.02 3dl5A1 PRO 80 HA -0.02 0.07 0.54 -0.51 4.44 4.52 3dl5A1 PRO 80 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.24 3dl5A1 PRO 80 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3dl5A1 PRO 80 HG2 0.03 0.01 0.17 -0.04 2.03 2.20 3dl5A1 PRO 80 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 3dl5A1 PRO 80 HD2 0.05 0.03 0.20 -0.04 3.68 3.92 3dl5A1 PRO 80 HD3 0.02 0.18 0.15 -0.04 3.65 3.96 3dl5A1 GLN 81 H -0.05 0.18 0.08 -0.55 8.47 8.13 3dl5A1 GLN 81 HA -0.10 0.11 0.58 -0.75 4.36 4.20 3dl5A1 GLN 81 HB2 -0.18 0.03 0.18 -0.04 2.15 2.14 3dl5A1 GLN 81 HB3 -0.15 0.04 -0.01 -0.04 2.02 1.85 3dl5A1 GLN 81 HG2 -0.07 -0.02 0.12 -0.04 2.40 2.40 3dl5A1 GLN 81 HG3 -0.09 -0.03 0.14 -0.04 2.39 2.38 3dl5A1 GLN 81 HE21 -0.06 -0.04 0.01 -0.04 6.97 6.84 3dl5A1 GLN 81 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.61 3dl5A1 ASP 82 H -0.04 0.42 0.03 -0.55 8.40 8.25 3dl5A1 ASP 82 HA -0.04 0.19 0.81 -0.75 4.63 4.84 3dl5A1 ASP 82 HB2 -0.01 0.05 -0.03 -0.04 2.71 2.67 3dl5A1 ASP 82 HB3 -0.01 -0.01 -0.08 -0.04 2.70 2.56 3dl5A1 GLU 83 H -0.03 0.14 0.10 -0.55 8.60 8.26 3dl5A1 GLU 83 HA -0.04 0.14 -0.15 -0.75 4.29 3.49 3dl5A1 GLU 83 HB2 -0.02 0.01 0.10 -0.04 2.09 2.13 3dl5A1 GLU 83 HB3 -0.03 0.05 0.09 -0.04 1.99 2.06 3dl5A1 GLU 83 HG2 -0.03 -0.09 0.17 -0.04 2.34 2.34 3dl5A1 GLU 83 HG3 -0.02 -0.00 0.06 -0.04 2.34 2.33 3dl5A1 ALA 84 H -0.01 0.84 -0.01 -0.55 8.40 8.68 3dl5A1 ALA 84 HA 0.00 -0.01 0.15 -0.75 4.34 3.73 3dl5A1 ALA 84 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 3dl5A1 ASP 85 H 0.02 0.12 0.12 -0.55 8.40 8.11 3dl5A1 ASP 85 HA 0.02 0.19 0.93 -0.75 4.63 5.01 3dl5A1 ASP 85 HB2 0.06 0.00 0.13 -0.04 2.71 2.86 3dl5A1 ASP 85 HB3 0.03 0.01 0.13 -0.04 2.70 2.83 3dl5A1 PRO 86 HA -0.01 0.12 0.42 -0.51 4.44 4.46 3dl5A1 PRO 86 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 3dl5A1 PRO 86 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 3dl5A1 PRO 86 HG2 0.01 -0.00 0.05 -0.04 2.03 2.05 3dl5A1 PRO 86 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 3dl5A1 PRO 86 HD2 0.02 0.01 0.29 -0.04 3.68 3.96 3dl5A1 PRO 86 HD3 0.01 0.35 0.27 -0.04 3.65 4.23 3dl5A1 ASN 87 H 0.01 0.06 -0.26 -0.55 8.53 7.79 3dl5A1 ASN 87 HA 0.01 0.19 0.66 -0.75 4.76 4.86 3dl5A1 ASN 87 HB2 0.04 -0.05 0.03 -0.04 2.88 2.85 3dl5A1 ASN 87 HB3 0.03 0.17 0.24 -0.04 2.79 3.19 3dl5A1 ASN 87 HD21 0.02 -0.00 -0.00 -0.04 7.03 7.01 3dl5A1 ASN 87 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 3dl5A1 VAL 88 H -0.03 0.44 -0.54 -0.55 8.24 7.56 3dl5A1 VAL 88 HA -0.14 0.26 0.89 -0.75 4.13 4.38 3dl5A1 VAL 88 HB -0.05 -0.04 0.05 -0.04 2.12 2.03 3dl5A1 VAL 88 HG13 -0.56 -0.01 -0.16 -0.04 0.97 0.20 3dl5A1 VAL 88 HG23 0.06 -0.03 -0.26 -0.04 0.95 0.68 3dl5A1 VAL 89 H -0.14 0.70 0.35 -0.55 8.24 8.60 3dl5A1 VAL 89 HA -0.12 0.20 0.90 -0.75 4.13 4.35 3dl5A1 VAL 89 HB 0.03 -0.03 -0.04 -0.04 2.12 2.05 3dl5A1 VAL 89 HG13 -0.16 -0.01 -0.15 -0.04 0.97 0.61 3dl5A1 VAL 89 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 3dl5A1 VAL 90 H -0.23 0.22 0.13 -0.55 8.24 7.81 3dl5A1 VAL 90 HA -0.10 0.27 1.11 -0.75 4.13 4.66 3dl5A1 VAL 90 HB -0.14 -0.06 -0.09 -0.04 2.12 1.79 3dl5A1 VAL 90 HG13 -0.07 0.00 -0.24 -0.04 0.97 0.62 3dl5A1 VAL 90 HG23 -0.16 0.00 -0.29 -0.04 0.95 0.46 3dl5A1 PHE 91 H 0.08 0.66 0.34 -0.55 8.34 8.87 3dl5A1 PHE 91 HA -0.04 0.18 0.86 -0.75 4.62 4.87 3dl5A1 PHE 91 HB2 -0.05 0.00 -0.07 -0.04 3.15 2.99 3dl5A1 PHE 91 HB3 -0.03 -0.08 -0.05 -0.04 3.06 2.86 3dl5A1 PHE 91 HD2 -0.05 -0.08 -0.24 -0.04 7.28 6.87 3dl5A1 PHE 91 HE2 -0.04 0.01 -0.16 -0.04 7.38 7.15 3dl5A1 PHE 91 HZ -0.04 0.02 -0.13 -0.04 7.32 7.13 3dl5A1 ARG 92 H 0.13 0.16 0.13 -0.55 8.46 8.33 3dl5A1 ARG 92 HA 0.04 0.38 0.57 -0.75 4.34 4.58 3dl5A1 ARG 92 HB2 0.06 -0.03 0.09 -0.04 1.90 1.97 3dl5A1 ARG 92 HB3 0.04 -0.02 0.10 -0.04 1.80 1.87 3dl5A1 ARG 92 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.64 3dl5A1 ARG 92 HG3 0.01 0.00 0.04 -0.04 1.67 1.69 3dl5A1 ARG 92 HD2 0.01 -0.02 0.11 -0.04 3.22 3.28 3dl5A1 ARG 92 HD3 0.01 0.24 0.02 -0.04 3.22 3.44 3dl5A1 ASN 93 H 0.13 0.21 -0.13 -0.55 8.53 8.18 3dl5A1 ASN 93 HA 0.05 0.12 0.43 -0.75 4.76 4.61 3dl5A1 ASN 93 HB2 0.05 -0.04 0.09 -0.04 2.88 2.94 3dl5A1 ASN 93 HB3 0.05 0.18 -0.17 -0.04 2.79 2.81 3dl5A1 ASN 93 HD21 0.04 0.06 -0.05 -0.04 7.03 7.03 3dl5A1 ASN 93 HD22 0.06 -0.06 -0.09 -0.04 7.74 7.61 3dl5A1 LEU 94 H 0.05 0.18 0.07 -0.55 8.37 8.11 3dl5A1 LEU 94 HA -0.05 0.10 0.33 -0.75 4.35 3.98 3dl5A1 LEU 94 HB2 0.06 -0.02 0.07 -0.04 1.64 1.70 3dl5A1 LEU 94 HB3 0.14 -0.00 0.07 -0.04 1.64 1.80 3dl5A1 LEU 94 HG 0.02 0.08 -0.23 -0.04 1.64 1.46 3dl5A1 LEU 94 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 3dl5A1 LEU 94 HD23 0.21 0.01 -0.09 -0.04 0.89 0.98 3dl5A1 GLU 95 H 0.10 0.06 -0.09 -0.55 8.60 8.12 3dl5A1 GLU 95 HA -0.07 0.12 0.32 -0.75 4.29 3.91 3dl5A1 GLU 95 HB2 0.22 0.02 0.07 -0.04 2.09 2.37 3dl5A1 GLU 95 HB3 0.08 -0.12 0.05 -0.04 1.99 1.95 3dl5A1 GLU 95 HG2 0.07 -0.02 -0.08 -0.04 2.34 2.27 3dl5A1 GLU 95 HG3 0.04 0.11 -0.29 -0.04 2.34 2.15 3dl5A1 ASP 96 H -0.01 -0.03 -0.31 -0.55 8.40 7.49 3dl5A1 ASP 96 HA -0.06 0.13 0.30 -0.75 4.63 4.24 3dl5A1 ASP 96 HB2 0.07 -0.06 0.02 -0.04 2.71 2.69 3dl5A1 ASP 96 HB3 0.12 0.04 -0.05 -0.04 2.70 2.76 3dl5A1 SER 97 H -0.29 0.23 -0.38 -0.55 8.46 7.48 3dl5A1 SER 97 HA -1.84 -0.01 0.21 -0.75 4.49 2.10 3dl5A1 SER 97 HB2 -0.54 -0.05 -0.07 -0.04 3.95 3.24 3dl5A1 SER 97 HB3 -0.36 -0.03 0.01 -0.04 3.93 3.50 3dl5A1 ILE 98 H -0.36 0.38 -0.16 -0.55 8.25 7.56 3dl5A1 ILE 98 HA -0.25 -0.07 0.70 -0.75 4.18 3.81 3dl5A1 ILE 98 HB -0.40 0.10 0.11 -0.04 1.89 1.66 3dl5A1 ILE 98 HG12 -0.41 0.01 0.08 -0.04 1.49 1.13 3dl5A1 ILE 98 HG13 -0.96 -0.02 0.00 -0.04 1.21 0.19 3dl5A1 ILE 98 HG23 -0.26 -0.02 0.01 -0.04 0.93 0.63 3dl5A1 ILE 98 HD13 -0.35 -0.01 -0.04 -0.04 0.88 0.43 3dl5A1 GLU 99 H -0.14 -0.46 0.26 -0.55 8.60 7.71 3dl5A1 GLU 99 HA -0.08 -0.19 0.44 -0.75 4.29 3.71 3dl5A1 GLU 99 HB2 -0.06 -0.10 -0.07 -0.04 2.09 1.82 3dl5A1 GLU 99 HB3 -0.14 0.61 -0.61 -0.04 1.99 1.81 3dl5A1 GLU 99 HG2 -0.22 0.46 -0.13 -0.04 2.34 2.41 3dl5A1 GLU 99 HG3 -0.32 0.26 -0.46 -0.04 2.34 1.78 3dl5A1 ASN 100 H -0.17 0.55 0.18 -0.55 8.53 8.55 3dl5A1 ASN 100 HA -0.04 0.13 0.43 -0.75 4.76 4.52 3dl5A1 ASN 100 HB2 -0.12 -0.15 0.13 -0.04 2.88 2.70 3dl5A1 ASN 100 HB3 -0.06 0.11 -0.06 -0.04 2.79 2.73 3dl5A1 ASN 100 HD21 -0.12 -0.07 -0.09 -0.04 7.03 6.71 3dl5A1 ASN 100 HD22 -0.15 -0.08 -0.08 -0.04 7.74 7.39 3dl5A1 LEU 101 H -0.10 -0.43 0.09 -0.55 8.37 7.37 3dl5A1 LEU 101 HA -0.05 0.18 0.42 -0.75 4.35 4.15 3dl5A1 LEU 101 HB2 -0.08 -0.13 0.11 -0.04 1.64 1.50 3dl5A1 LEU 101 HB3 -0.05 0.09 -0.00 -0.04 1.64 1.64 3dl5A1 LEU 101 HG -0.10 -0.09 0.04 -0.04 1.64 1.45 3dl5A1 LEU 101 HD13 -0.07 0.03 0.01 -0.04 0.93 0.86 3dl5A1 LEU 101 HD23 -0.05 0.07 0.06 -0.04 0.89 0.93 3dl5A1 MET 102 H -0.05 -0.06 -0.07 -0.55 8.47 7.74 3dl5A1 MET 102 HA -0.02 0.12 0.09 -0.75 4.52 3.95 3dl5A1 MET 102 HB2 -0.03 -0.05 0.13 -0.04 2.15 2.16 3dl5A1 MET 102 HB3 -0.02 0.01 0.06 -0.04 2.03 2.04 3dl5A1 MET 102 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.58 3dl5A1 MET 102 HG3 -0.01 -0.03 0.05 -0.04 2.56 2.53 3dl5A1 MET 102 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 3dl5A1 ASN 103 H -0.03 0.29 -0.67 -0.55 8.53 7.58 3dl5A1 ASN 103 HA -0.01 0.03 -0.13 -0.75 4.76 3.89 3dl5A1 ASN 103 HB2 -0.00 -0.15 0.23 -0.04 2.88 2.92 3dl5A1 ASN 103 HB3 -0.00 0.14 0.17 -0.04 2.79 3.06 3dl5A1 ASN 103 HD21 0.02 -0.11 -0.11 -0.04 7.03 6.79 3dl5A1 ASN 103 HD22 -0.01 0.07 -0.11 -0.04 7.74 7.66 3dl5A1 ASP 104 H 0.00 0.07 0.10 -0.55 8.40 8.03 3dl5A1 ASP 104 HA 0.00 -0.03 0.42 -0.75 4.63 4.26 3dl5A1 ASP 104 HB2 -0.00 0.11 -0.26 -0.04 2.71 2.52 3dl5A1 ASP 104 HB3 -0.00 0.01 0.33 -0.04 2.70 3.00 3dl5A1 ASP 105 H -0.00 0.06 -0.05 -0.55 8.40 7.86 3dl5A1 ASP 105 HA -0.01 0.27 0.50 -0.75 4.63 4.63 3dl5A1 ASP 105 HB2 -0.00 -0.05 -0.00 -0.04 2.71 2.61 3dl5A1 ASP 105 HB3 -0.01 0.03 0.07 -0.04 2.70 2.76 3dl5A1 SER 106 H -0.00 -0.15 -0.58 -0.55 8.46 7.18 3dl5A1 SER 106 HA -0.00 0.13 0.41 -0.75 4.49 4.27 3dl5A1 SER 106 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 3dl5A1 SER 106 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 3dl5A1 ILE 107 H -0.01 0.59 -0.48 -0.55 8.25 7.81 3dl5A1 ILE 107 HA 0.00 0.25 0.91 -0.75 4.18 4.60 3dl5A1 ILE 107 HB -0.02 0.37 0.24 -0.04 1.89 2.44 3dl5A1 ILE 107 HG12 0.00 -0.15 -0.04 -0.04 1.49 1.27 3dl5A1 ILE 107 HG13 -0.00 -0.07 0.00 -0.04 1.21 1.09 3dl5A1 ILE 107 HG23 -0.02 -0.05 -0.20 -0.04 0.93 0.62 3dl5A1 ILE 107 HD13 0.01 0.01 -0.21 -0.04 0.88 0.64 3dl5A1 GLU 108 H 0.00 0.43 0.18 -0.55 8.60 8.66 3dl5A1 GLU 108 HA -0.01 0.13 0.52 -0.75 4.29 4.17 3dl5A1 GLU 108 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 3dl5A1 GLU 108 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 3dl5A1 GLU 108 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.19 3dl5A1 GLU 108 HG3 -0.01 0.04 0.07 -0.04 2.34 2.39 3dl5A1 ASN 109 H -0.00 0.16 0.15 -0.55 8.53 8.29 3dl5A1 ASN 109 HA -0.10 0.22 1.02 -0.75 4.76 5.15 3dl5A1 ASN 109 HB2 -0.03 0.05 0.01 -0.04 2.88 2.87 3dl5A1 ASN 109 HB3 -0.31 0.01 0.08 -0.04 2.79 2.52 3dl5A1 ASN 109 HD21 0.01 -0.12 -0.02 -0.04 7.03 6.86 3dl5A1 ASN 109 HD22 0.05 0.18 0.00 -0.04 7.74 7.93 3dl5A1 ILE 110 H -0.26 0.53 0.31 -0.55 8.25 8.29 3dl5A1 ILE 110 HA -0.06 0.21 1.12 -0.75 4.18 4.69 3dl5A1 ILE 110 HB -0.12 0.19 0.23 -0.04 1.89 2.15 3dl5A1 ILE 110 HG12 -0.06 -0.02 -0.08 -0.04 1.49 1.29 3dl5A1 ILE 110 HG13 -0.08 0.01 -0.45 -0.04 1.21 0.65 3dl5A1 ILE 110 HG23 -0.06 -0.05 -0.12 -0.04 0.93 0.66 3dl5A1 ILE 110 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.60 3dl5A1 PHE 111 H 0.12 0.62 0.42 -0.55 8.34 8.94 3dl5A1 PHE 111 HA 0.08 0.32 1.08 -0.75 4.62 5.34 3dl5A1 PHE 111 HB2 -0.01 0.01 0.17 -0.04 3.15 3.28 3dl5A1 PHE 111 HB3 0.03 -0.04 -0.05 -0.04 3.06 2.95 3dl5A1 PHE 111 HD2 0.01 0.04 -0.16 -0.04 7.28 7.12 3dl5A1 PHE 111 HE2 -0.05 0.01 -0.13 -0.04 7.38 7.17 3dl5A1 PHE 111 HZ -0.10 0.11 -0.06 -0.04 7.32 7.24 3dl5A1 VAL 112 H 0.24 0.49 0.13 -0.55 8.24 8.54 3dl5A1 VAL 112 HA 0.13 0.07 0.81 -0.75 4.13 4.39 3dl5A1 VAL 112 HB 0.27 -0.01 0.15 -0.04 2.12 2.49 3dl5A1 VAL 112 HG13 0.16 -0.02 -0.08 -0.04 0.97 1.00 3dl5A1 VAL 112 HG23 0.12 0.01 -0.11 -0.04 0.95 0.92 3dl5A1 CYS 113 H 0.16 0.62 0.28 -0.55 8.50 9.01 3dl5A1 CYS 113 HA 0.35 0.15 0.58 -0.75 4.58 4.91 3dl5A1 CYS 113 HB2 0.21 0.02 -0.07 -0.04 2.97 3.09 3dl5A1 CYS 113 HB3 0.43 -0.02 0.12 -0.04 2.97 3.46 3dl5A1 GLY 114 H -0.05 0.13 -0.06 -0.55 8.43 7.90 3dl5A1 GLY 114 HA2 -1.44 0.01 0.14 -0.51 4.01 2.21 3dl5A1 GLY 114 HA3 -0.63 0.13 -0.07 -0.51 4.01 2.93 3dl5A1 GLY 115 H -0.19 0.24 0.13 -0.55 8.43 8.06 3dl5A1 GLY 115 HA2 -0.06 0.05 0.47 -0.51 4.01 3.96 3dl5A1 GLY 115 HA3 -0.12 0.04 0.55 -0.51 4.01 3.97 3dl5A1 GLU 116 H 0.03 0.17 0.15 -0.55 8.60 8.41 3dl5A1 GLU 116 HA 0.26 0.22 0.38 -0.75 4.29 4.40 3dl5A1 GLU 116 HB2 0.13 0.15 0.24 -0.04 2.09 2.56 3dl5A1 GLU 116 HB3 0.06 -0.09 0.25 -0.04 1.99 2.17 3dl5A1 GLU 116 HG2 0.07 -0.04 -0.09 -0.04 2.34 2.24 3dl5A1 GLU 116 HG3 0.09 0.02 -0.12 -0.04 2.34 2.29 3dl5A1 SER 117 H 0.02 0.06 -0.02 -0.55 8.46 7.98 3dl5A1 SER 117 HA 0.03 0.13 0.42 -0.75 4.49 4.32 3dl5A1 SER 117 HB2 0.02 0.07 0.05 -0.04 3.95 4.05 3dl5A1 SER 117 HB3 0.02 0.04 0.13 -0.04 3.93 4.07 3dl5A1 ILE 118 H -0.06 0.14 -0.65 -0.55 8.25 7.13 3dl5A1 ILE 118 HA 0.01 0.05 0.29 -0.75 4.18 3.78 3dl5A1 ILE 118 HB -0.21 0.16 -0.08 -0.04 1.89 1.72 3dl5A1 ILE 118 HG12 -0.04 -0.17 -0.01 -0.04 1.49 1.23 3dl5A1 ILE 118 HG13 -0.04 0.01 0.00 -0.04 1.21 1.14 3dl5A1 ILE 118 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 3dl5A1 ILE 118 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 3dl5A1 TYR 119 H -0.08 0.54 0.03 -0.55 8.29 8.23 3dl5A1 TYR 119 HA 0.10 0.05 0.43 -0.75 4.56 4.38 3dl5A1 TYR 119 HB2 0.02 0.06 0.19 -0.04 3.06 3.29 3dl5A1 TYR 119 HB3 -0.06 0.04 -0.01 -0.04 2.98 2.91 3dl5A1 TYR 119 HD2 0.23 0.00 -0.05 -0.04 7.15 7.30 3dl5A1 TYR 119 HE2 0.18 0.14 -0.02 -0.04 6.85 7.11 3dl5A1 ARG 120 H 0.10 0.52 -0.09 -0.55 8.46 8.44 3dl5A1 ARG 120 HA -0.04 0.05 0.35 -0.75 4.34 3.95 3dl5A1 ARG 120 HB2 0.03 0.16 0.14 -0.04 1.90 2.19 3dl5A1 ARG 120 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 3dl5A1 ARG 120 HG2 -0.03 0.00 0.01 -0.04 1.67 1.62 3dl5A1 ARG 120 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.62 3dl5A1 ARG 120 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3dl5A1 ARG 120 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 3dl5A1 ASP 121 H 0.05 0.33 -0.28 -0.55 8.40 7.94 3dl5A1 ASP 121 HA 0.01 0.07 0.50 -0.75 4.63 4.45 3dl5A1 ASP 121 HB2 0.06 0.07 0.17 -0.04 2.71 2.97 3dl5A1 ASP 121 HB3 0.08 -0.05 -0.04 -0.04 2.70 2.65 3dl5A1 ALA 122 H 0.11 0.54 -0.06 -0.55 8.40 8.45 3dl5A1 ALA 122 HA 0.33 0.00 0.34 -0.75 4.34 4.25 3dl5A1 ALA 122 HB3 0.20 0.02 0.07 -0.04 1.41 1.66 3dl5A1 LEU 123 H 0.05 0.52 -0.25 -0.55 8.37 8.14 3dl5A1 LEU 123 HA 0.08 0.04 0.59 -0.75 4.35 4.30 3dl5A1 LEU 123 HB2 -0.06 0.06 0.08 -0.04 1.64 1.69 3dl5A1 LEU 123 HB3 -0.03 0.00 -0.01 -0.04 1.64 1.57 3dl5A1 LEU 123 HG -0.01 0.06 -0.02 -0.04 1.64 1.63 3dl5A1 LEU 123 HD13 -0.33 -0.01 -0.15 -0.04 0.93 0.39 3dl5A1 LEU 123 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 3dl5A1 LYS 124 H -0.03 0.46 -0.06 -0.55 8.42 8.25 3dl5A1 LYS 124 HA -0.04 0.01 0.39 -0.75 4.32 3.93 3dl5A1 LYS 124 HB2 -0.03 0.15 0.22 -0.04 1.87 2.17 3dl5A1 LYS 124 HB3 -0.06 0.02 0.12 -0.04 1.79 1.83 3dl5A1 LYS 124 HG2 -0.05 0.01 0.12 -0.04 1.46 1.50 3dl5A1 LYS 124 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.43 3dl5A1 LYS 124 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 3dl5A1 LYS 124 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 3dl5A1 LYS 124 HE2 -0.03 0.02 0.02 -0.04 2.99 2.95 3dl5A1 LYS 124 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3dl5A1 ASP 125 H -0.18 0.31 -0.53 -0.55 8.40 7.45 3dl5A1 ASP 125 HA -0.25 0.19 0.87 -0.75 4.63 4.69 3dl5A1 ASP 125 HB2 -0.99 0.03 0.02 -0.04 2.71 1.72 3dl5A1 ASP 125 HB3 -1.00 -0.02 0.13 -0.04 2.70 1.77 3dl5A1 ASN 126 H -0.09 0.47 -0.28 -0.55 8.53 8.08 3dl5A1 ASN 126 HA 0.03 0.03 0.36 -0.75 4.76 4.43 3dl5A1 ASN 126 HB2 -0.08 -0.02 -0.42 -0.04 2.88 2.32 3dl5A1 ASN 126 HB3 -0.02 0.01 0.24 -0.04 2.79 2.98 3dl5A1 ASN 126 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.93 3dl5A1 ASN 126 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 3dl5A1 PHE 127 H 0.06 0.47 -0.05 -0.55 8.34 8.27 3dl5A1 PHE 127 HA 0.02 0.18 0.67 -0.75 4.62 4.75 3dl5A1 PHE 127 HB2 0.05 0.07 0.10 -0.04 3.15 3.33 3dl5A1 PHE 127 HB3 0.03 -0.09 0.01 -0.04 3.06 2.97 3dl5A1 PHE 127 HD2 0.01 0.00 -0.07 -0.04 7.28 7.18 3dl5A1 PHE 127 HE2 -0.01 -0.09 -0.08 -0.04 7.38 7.17 3dl5A1 PHE 127 HZ -0.01 -0.09 -0.00 -0.04 7.32 7.18 3dl5A1 VAL 128 H 0.22 0.10 -0.09 -0.55 8.24 7.92 3dl5A1 VAL 128 HA 0.16 0.27 1.19 -0.75 4.13 5.00 3dl5A1 VAL 128 HB 0.19 -0.05 -0.13 -0.04 2.12 2.09 3dl5A1 VAL 128 HG13 0.21 -0.01 -0.15 -0.04 0.97 0.98 3dl5A1 VAL 128 HG23 0.28 -0.03 -0.19 -0.04 0.95 0.97 3dl5A1 ASP 129 H 0.12 0.65 0.46 -0.55 8.40 9.07 3dl5A1 ASP 129 HA 0.06 0.14 0.66 -0.75 4.63 4.74 3dl5A1 ASP 129 HB2 0.05 -0.05 0.17 -0.04 2.71 2.83 3dl5A1 ASP 129 HB3 0.03 -0.01 0.09 -0.04 2.70 2.77 3dl5A1 ARG 130 H 0.16 0.29 0.32 -0.55 8.46 8.67 3dl5A1 ARG 130 HA 0.27 0.29 0.96 -0.75 4.34 5.11 3dl5A1 ARG 130 HB2 0.04 0.05 -0.12 -0.04 1.90 1.83 3dl5A1 ARG 130 HB3 0.03 -0.07 0.00 -0.04 1.80 1.72 3dl5A1 ARG 130 HG2 -0.42 -0.06 -0.23 -0.04 1.67 0.92 3dl5A1 ARG 130 HG3 -0.12 0.14 0.12 -0.04 1.67 1.77 3dl5A1 ARG 130 HD2 -0.39 -0.03 -0.09 -0.04 3.22 2.67 3dl5A1 ARG 130 HD3 -0.06 0.01 -0.06 -0.04 3.22 3.07 3dl5A1 ILE 131 H 0.13 0.68 0.34 -0.55 8.25 8.85 3dl5A1 ILE 131 HA 0.11 0.13 1.04 -0.75 4.18 4.72 3dl5A1 ILE 131 HB 0.12 -0.05 0.09 -0.04 1.89 2.01 3dl5A1 ILE 131 HG12 -0.06 -0.02 -0.09 -0.04 1.49 1.29 3dl5A1 ILE 131 HG13 -0.19 -0.02 -0.50 -0.04 1.21 0.46 3dl5A1 ILE 131 HG23 -0.02 -0.01 -0.31 -0.04 0.93 0.55 3dl5A1 ILE 131 HD13 -0.70 0.01 -0.15 -0.04 0.88 -0.00 3dl5A1 TYR 132 H 0.29 0.88 0.29 -0.55 8.29 9.20 3dl5A1 TYR 132 HA 0.28 0.15 0.90 -0.75 4.56 5.14 3dl5A1 TYR 132 HB2 0.24 0.06 0.32 -0.04 3.06 3.64 3dl5A1 TYR 132 HB3 0.43 -0.05 0.04 -0.04 2.98 3.36 3dl5A1 TYR 132 HD2 0.33 0.05 -0.09 -0.04 7.15 7.39 3dl5A1 TYR 132 HE2 0.19 -0.00 -0.10 -0.04 6.85 6.91 3dl5A1 LEU 133 H 0.31 0.74 0.29 -0.55 8.37 9.15 3dl5A1 LEU 133 HA 0.02 0.30 1.16 -0.75 4.35 5.08 3dl5A1 LEU 133 HB2 0.03 -0.04 -0.24 -0.04 1.64 1.35 3dl5A1 LEU 133 HB3 0.26 -0.02 0.06 -0.04 1.64 1.90 3dl5A1 LEU 133 HG -0.23 -0.01 -0.15 -0.04 1.64 1.20 3dl5A1 LEU 133 HD13 0.11 -0.01 -0.19 -0.04 0.93 0.80 3dl5A1 LEU 133 HD23 -0.19 0.02 -0.29 -0.04 0.89 0.38 3dl5A1 THR 134 H 0.02 0.75 0.43 -0.55 8.28 8.93 3dl5A1 THR 134 HA -0.26 0.20 0.92 -0.75 4.39 4.50 3dl5A1 THR 134 HB -0.07 -0.12 0.23 -0.04 4.32 4.32 3dl5A1 THR 134 HG23 -0.59 0.02 -0.08 -0.04 1.22 0.53 3dl5A1 ARG 135 H -0.19 0.24 0.08 -0.55 8.46 8.05 3dl5A1 ARG 135 HA -0.13 0.33 0.82 -0.75 4.34 4.61 3dl5A1 ARG 135 HB2 -0.10 -0.14 0.14 -0.04 1.90 1.76 3dl5A1 ARG 135 HB3 -0.08 0.04 -0.02 -0.04 1.80 1.69 3dl5A1 ARG 135 HG2 -0.02 0.06 -0.17 -0.04 1.67 1.50 3dl5A1 ARG 135 HG3 -0.01 -0.01 -0.13 -0.04 1.67 1.48 3dl5A1 ARG 135 HD2 0.00 0.06 -0.03 -0.04 3.22 3.22 3dl5A1 ARG 135 HD3 0.08 0.03 -0.06 -0.04 3.22 3.23 3dl5A1 VAL 136 H -0.27 0.62 0.22 -0.55 8.24 8.26 3dl5A1 VAL 136 HA -0.28 0.22 0.93 -0.75 4.13 4.24 3dl5A1 VAL 136 HB -1.07 -0.05 -0.06 -0.04 2.12 0.91 3dl5A1 VAL 136 HG13 -1.02 -0.00 -0.25 -0.04 0.97 -0.34 3dl5A1 VAL 136 HG23 -1.00 0.02 -0.24 -0.04 0.95 -0.31 3dl5A1 ALA 137 H -0.07 0.94 0.31 -0.55 8.40 9.03 3dl5A1 ALA 137 HA 0.01 -0.05 0.65 -0.75 4.34 4.19 3dl5A1 ALA 137 HB3 0.15 0.01 0.21 -0.04 1.41 1.75 3dl5A1 LEU 138 H -0.07 0.35 0.04 -0.55 8.37 8.15 3dl5A1 LEU 138 HA 0.16 0.17 0.78 -0.75 4.35 4.70 3dl5A1 LEU 138 HB2 -0.05 -0.07 -0.12 -0.04 1.64 1.35 3dl5A1 LEU 138 HB3 0.26 0.01 -0.06 -0.04 1.64 1.81 3dl5A1 LEU 138 HG 0.01 0.03 -0.20 -0.04 1.64 1.44 3dl5A1 LEU 138 HD13 0.21 -0.00 -0.12 -0.04 0.93 0.98 3dl5A1 LEU 138 HD23 0.11 0.02 0.04 -0.04 0.89 1.01 3dl5A1 GLU 139 H 0.21 0.26 0.11 -0.55 8.60 8.63 3dl5A1 GLU 139 HA 0.15 0.15 0.88 -0.75 4.29 4.72 3dl5A1 GLU 139 HB2 -0.30 0.07 0.01 -0.04 2.09 1.83 3dl5A1 GLU 139 HB3 -0.05 -0.02 0.12 -0.04 1.99 2.01 3dl5A1 GLU 139 HG2 -0.61 -0.06 -0.26 -0.04 2.34 1.37 3dl5A1 GLU 139 HG3 -0.58 0.09 -0.01 -0.04 2.34 1.81 3dl5A1 ASP 140 H 0.06 0.11 0.15 -0.55 8.40 8.17 3dl5A1 ASP 140 HA 0.01 0.01 0.34 -0.75 4.63 4.24 3dl5A1 ASP 140 HB2 0.07 0.25 0.21 -0.04 2.71 3.19 3dl5A1 ASP 140 HB3 0.03 -0.01 0.20 -0.04 2.70 2.88 3dl5A1 ILE 141 H -0.21 0.26 0.03 -0.55 8.25 7.78 3dl5A1 ILE 141 HA -0.13 0.12 0.55 -0.75 4.18 3.96 3dl5A1 ILE 141 HB -0.19 0.02 0.03 -0.04 1.89 1.72 3dl5A1 ILE 141 HG12 -0.19 -0.12 -0.37 -0.04 1.49 0.77 3dl5A1 ILE 141 HG13 -1.10 0.02 -0.39 -0.04 1.21 -0.30 3dl5A1 ILE 141 HG23 -0.01 0.04 -0.25 -0.04 0.93 0.67 3dl5A1 ILE 141 HD13 0.15 0.01 -0.12 -0.04 0.88 0.89 3dl5A1 GLU 142 H -0.20 0.13 0.09 -0.55 8.60 8.07 3dl5A1 GLU 142 HA -0.21 0.07 0.49 -0.75 4.29 3.89 3dl5A1 GLU 142 HB2 -0.12 0.00 0.14 -0.04 2.09 2.07 3dl5A1 GLU 142 HB3 -0.11 -0.02 -0.07 -0.04 1.99 1.74 3dl5A1 GLU 142 HG2 -0.04 0.03 0.08 -0.04 2.34 2.37 3dl5A1 GLU 142 HG3 -0.06 0.00 0.02 -0.04 2.34 2.27 3dl5A1 PHE 143 H -0.01 0.30 0.30 -0.55 8.34 8.37 3dl5A1 PHE 143 HA -0.15 0.28 0.89 -0.75 4.62 4.89 3dl5A1 PHE 143 HB2 -0.12 -0.00 0.09 -0.04 3.15 3.07 3dl5A1 PHE 143 HB3 -0.46 -0.04 0.19 -0.04 3.06 2.70 3dl5A1 PHE 143 HD2 -0.03 0.02 0.02 -0.04 7.28 7.24 3dl5A1 PHE 143 HE2 0.11 -0.04 -0.02 -0.04 7.38 7.40 3dl5A1 PHE 143 HZ 0.21 0.22 0.04 -0.04 7.32 7.74 3dl5A1 ASP 144 H -0.07 0.53 0.41 -0.55 8.40 8.72 3dl5A1 ASP 144 HA 0.03 0.24 0.87 -0.75 4.63 5.01 3dl5A1 ASP 144 HB2 0.01 0.03 0.18 -0.04 2.71 2.89 3dl5A1 ASP 144 HB3 0.00 0.05 0.00 -0.04 2.70 2.72 3dl5A1 THR 145 H -0.31 0.23 0.33 -0.55 8.28 7.98 3dl5A1 THR 145 HA -0.05 0.20 0.92 -0.75 4.39 4.70 3dl5A1 THR 145 HB -0.11 -0.06 0.10 -0.04 4.32 4.20 3dl5A1 THR 145 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 3dl5A1 TYR 146 H 0.16 0.17 0.19 -0.55 8.29 8.26 3dl5A1 TYR 146 HA -0.02 0.24 1.19 -0.75 4.56 5.22 3dl5A1 TYR 146 HB2 -0.00 -0.07 -0.10 -0.04 3.06 2.85 3dl5A1 TYR 146 HB3 -0.02 0.27 0.05 -0.04 2.98 3.24 3dl5A1 TYR 146 HD2 -0.03 0.11 -0.21 -0.04 7.15 6.97 3dl5A1 TYR 146 HE2 0.07 0.01 -0.15 -0.04 6.85 6.73 3dl5A1 PHE 147 H 0.23 0.65 0.30 -0.55 8.34 8.96 3dl5A1 PHE 147 HA 0.02 0.01 0.72 -0.75 4.62 4.62 3dl5A1 PHE 147 HB2 -0.09 -0.07 -0.01 -0.04 3.15 2.93 3dl5A1 PHE 147 HB3 -0.08 0.04 0.09 -0.04 3.06 3.07 3dl5A1 PHE 147 HD2 -0.46 -0.04 -0.07 -0.04 7.28 6.66 3dl5A1 PHE 147 HE2 -0.66 -0.05 -0.11 -0.04 7.38 6.52 3dl5A1 PHE 147 HZ -0.31 -0.03 -0.13 -0.04 7.32 6.81 3dl5A1 PRO 148 HA -0.16 0.03 0.33 -0.51 4.44 4.13 3dl5A1 PRO 148 HB2 -0.42 0.10 -0.17 -0.04 2.28 1.75 3dl5A1 PRO 148 HB3 -0.18 0.02 0.06 -0.04 2.02 1.88 3dl5A1 PRO 148 HG2 -0.16 -0.03 -0.13 -0.04 2.03 1.66 3dl5A1 PRO 148 HG3 -0.09 0.02 0.04 -0.04 2.03 1.96 3dl5A1 PRO 148 HD2 -1.20 0.11 0.05 -0.04 3.68 2.60 3dl5A1 PRO 148 HD3 -0.09 0.11 0.25 -0.04 3.65 3.88 3dl5A1 GLU 149 H -0.15 0.06 0.09 -0.55 8.60 8.05 3dl5A1 GLU 149 HA -0.11 0.11 0.53 -0.75 4.29 4.07 3dl5A1 GLU 149 HB2 -0.08 -0.05 0.05 -0.04 2.09 1.97 3dl5A1 GLU 149 HB3 -0.06 0.09 -0.02 -0.04 1.99 1.95 3dl5A1 GLU 149 HG2 -0.08 -0.08 0.04 -0.04 2.34 2.18 3dl5A1 GLU 149 HG3 -0.05 0.01 0.00 -0.04 2.34 2.26 3dl5A1 ILE 150 H -0.14 0.12 0.07 -0.55 8.25 7.75 3dl5A1 ILE 150 HA -0.28 0.04 0.32 -0.75 4.18 3.51 3dl5A1 ILE 150 HB -0.21 -0.01 0.06 -0.04 1.89 1.69 3dl5A1 ILE 150 HG12 -0.26 -0.02 -0.08 -0.04 1.49 1.09 3dl5A1 ILE 150 HG13 -0.15 0.01 0.01 -0.04 1.21 1.04 3dl5A1 ILE 150 HG23 -0.33 0.05 -0.20 -0.04 0.93 0.40 3dl5A1 ILE 150 HD13 -1.12 -0.01 -0.10 -0.04 0.88 -0.39 3dl5A1 PRO 151 HA 0.04 0.04 0.40 -0.51 4.44 4.41 3dl5A1 PRO 151 HB2 0.32 -0.05 -0.01 -0.04 2.28 2.50 3dl5A1 PRO 151 HB3 0.09 0.02 0.10 -0.04 2.02 2.20 3dl5A1 PRO 151 HG2 0.14 0.05 0.03 -0.04 2.03 2.21 3dl5A1 PRO 151 HG3 -0.01 0.08 0.06 -0.04 2.03 2.11 3dl5A1 PRO 151 HD2 -0.20 0.07 0.10 -0.04 3.68 3.61 3dl5A1 PRO 151 HD3 -0.22 0.14 0.17 -0.04 3.65 3.70 3dl5A1 GLU 152 H 0.06 0.11 0.17 -0.55 8.60 8.39 3dl5A1 GLU 152 HA 0.09 0.19 0.42 -0.75 4.29 4.24 3dl5A1 GLU 152 HB2 0.04 -0.06 0.12 -0.04 2.09 2.15 3dl5A1 GLU 152 HB3 0.04 0.03 0.03 -0.04 1.99 2.06 3dl5A1 GLU 152 HG2 0.05 0.06 0.08 -0.04 2.34 2.49 3dl5A1 GLU 152 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 3dl5A1 THR 153 H 0.09 -0.01 -0.36 -0.55 8.28 7.46 3dl5A1 THR 153 HA -0.02 0.08 0.42 -0.75 4.39 4.11 3dl5A1 THR 153 HB -0.17 0.08 0.13 -0.04 4.32 4.31 3dl5A1 THR 153 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 3dl5A1 PHE 154 H 0.26 0.38 -0.63 -0.55 8.34 7.80 3dl5A1 PHE 154 HA 0.09 0.20 0.94 -0.75 4.62 5.10 3dl5A1 PHE 154 HB2 0.06 0.18 -0.07 -0.04 3.15 3.28 3dl5A1 PHE 154 HB3 0.21 -0.08 -0.22 -0.04 3.06 2.93 3dl5A1 PHE 154 HD2 0.08 -0.03 -0.36 -0.04 7.28 6.92 3dl5A1 PHE 154 HE2 0.04 -0.04 -0.31 -0.04 7.38 7.04 3dl5A1 PHE 154 HZ 0.05 0.13 -0.14 -0.04 7.32 7.32 3dl5A1 LEU 155 H 0.24 0.66 0.33 -0.55 8.37 9.05 3dl5A1 LEU 155 HA 0.22 0.21 0.87 -0.75 4.35 4.90 3dl5A1 LEU 155 HB2 0.08 -0.02 0.08 -0.04 1.64 1.73 3dl5A1 LEU 155 HB3 0.07 0.06 0.03 -0.04 1.64 1.76 3dl5A1 LEU 155 HG 0.08 0.05 -0.29 -0.04 1.64 1.43 3dl5A1 LEU 155 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 3dl5A1 LEU 155 HD23 0.09 0.01 0.09 -0.04 0.89 1.03 3dl5A1 PRO 156 HA -0.59 0.22 0.82 -0.51 4.44 4.38 3dl5A1 PRO 156 HB2 -0.29 0.01 0.00 -0.04 2.28 1.96 3dl5A1 PRO 156 HB3 -0.77 0.02 0.07 -0.04 2.02 1.30 3dl5A1 PRO 156 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 3dl5A1 PRO 156 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 3dl5A1 PRO 156 HD2 0.11 0.10 0.25 -0.04 3.68 4.10 3dl5A1 PRO 156 HD3 0.27 0.17 0.10 -0.04 3.65 4.16 3dl5A1 VAL 157 H -0.14 0.58 0.45 -0.55 8.24 8.58 3dl5A1 VAL 157 HA -0.01 0.29 0.88 -0.75 4.13 4.54 3dl5A1 VAL 157 HB 0.08 -0.08 0.15 -0.04 2.12 2.23 3dl5A1 VAL 157 HG13 0.04 0.06 -0.18 -0.04 0.97 0.86 3dl5A1 VAL 157 HG23 0.06 0.00 -0.16 -0.04 0.95 0.81 3dl5A1 TYR 158 H -0.03 0.23 0.34 -0.55 8.29 8.27 3dl5A1 TYR 158 HA -0.01 0.18 0.71 -0.75 4.56 4.69 3dl5A1 TYR 158 HB2 0.04 0.12 -0.09 -0.04 3.06 3.09 3dl5A1 TYR 158 HB3 0.03 -0.13 0.07 -0.04 2.98 2.91 3dl5A1 TYR 158 HD2 0.09 -0.05 -0.04 -0.04 7.15 7.10 3dl5A1 TYR 158 HE2 0.09 -0.01 -0.07 -0.04 6.85 6.82 3dl5A1 MET 159 H -0.62 0.56 0.26 -0.55 8.47 8.12 3dl5A1 MET 159 HA -0.28 0.14 0.86 -0.75 4.52 4.49 3dl5A1 MET 159 HB2 -0.04 0.05 -0.06 -0.04 2.15 2.06 3dl5A1 MET 159 HB3 0.10 -0.09 0.21 -0.04 2.03 2.21 3dl5A1 MET 159 HG2 -0.14 0.12 -0.10 -0.04 2.63 2.47 3dl5A1 MET 159 HG3 -0.08 0.00 0.02 -0.04 2.56 2.46 3dl5A1 MET 159 HE3 0.04 0.02 -0.04 -0.04 2.10 2.08 3dl5A1 SER 160 H -0.33 0.73 0.36 -0.55 8.46 8.68 3dl5A1 SER 160 HA -0.23 0.03 0.52 -0.75 4.49 4.05 3dl5A1 SER 160 HB2 0.31 -0.08 0.19 -0.04 3.95 4.33 3dl5A1 SER 160 HB3 0.32 0.01 0.17 -0.04 3.93 4.39 3dl5A1 GLN 161 H -0.03 0.08 0.09 -0.55 8.47 8.07 3dl5A1 GLN 161 HA -0.08 -0.04 0.47 -0.75 4.36 3.96 3dl5A1 GLN 161 HB2 0.10 -0.07 0.16 -0.04 2.15 2.30 3dl5A1 GLN 161 HB3 0.04 0.08 0.10 -0.04 2.02 2.19 3dl5A1 GLN 161 HG2 -0.32 -0.06 -0.00 -0.04 2.40 1.98 3dl5A1 GLN 161 HG3 -1.08 0.10 -0.50 -0.04 2.39 0.87 3dl5A1 GLN 161 HE21 -0.12 -0.08 0.01 -0.04 6.97 6.73 3dl5A1 GLN 161 HE22 -0.59 0.33 -0.06 -0.04 7.69 7.32 3dl5A1 THR 162 H -0.10 0.01 0.16 -0.55 8.28 7.80 3dl5A1 THR 162 HA -0.25 0.29 0.75 -0.75 4.39 4.42 3dl5A1 THR 162 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 3dl5A1 THR 162 HG23 -0.08 0.13 0.01 -0.04 1.22 1.24 3dl5A1 PHE 163 H -0.27 0.64 0.42 -0.55 8.34 8.58 3dl5A1 PHE 163 HA -0.15 0.12 0.94 -0.75 4.62 4.78 3dl5A1 PHE 163 HB2 -0.91 0.01 0.03 -0.04 3.15 2.24 3dl5A1 PHE 163 HB3 -0.34 -0.04 0.02 -0.04 3.06 2.66 3dl5A1 PHE 163 HD2 0.07 0.04 -0.04 -0.04 7.28 7.31 3dl5A1 PHE 163 HE2 0.10 -0.03 -0.05 -0.04 7.38 7.36 3dl5A1 PHE 163 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.26 3dl5A1 CYS 164 H 0.05 0.14 0.20 -0.55 8.50 8.34 3dl5A1 CYS 164 HA 0.02 0.44 1.06 -0.75 4.58 5.34 3dl5A1 CYS 164 HB2 0.01 0.30 -0.14 -0.04 2.97 3.10 3dl5A1 CYS 164 HB3 0.04 -0.04 0.12 -0.04 2.97 3.04 3dl5A1 THR 165 H 0.28 0.69 0.18 -0.55 8.28 8.88 3dl5A1 THR 165 HA 0.15 0.14 0.82 -0.75 4.39 4.75 3dl5A1 THR 165 HB 0.26 0.05 0.07 -0.04 4.32 4.66 3dl5A1 THR 165 HG23 0.07 -0.03 -0.05 -0.04 1.22 1.16 3dl5A1 LYS 166 H 0.08 0.20 0.12 -0.55 8.42 8.26 3dl5A1 LYS 166 HA 0.04 0.07 0.34 -0.75 4.32 4.02 3dl5A1 LYS 166 HB2 0.06 0.09 -0.20 -0.04 1.87 1.77 3dl5A1 LYS 166 HB3 0.04 0.04 0.23 -0.04 1.79 2.07 3dl5A1 LYS 166 HG2 0.04 0.04 0.07 -0.04 1.46 1.57 3dl5A1 LYS 166 HG3 0.05 -0.05 0.09 -0.04 1.46 1.52 3dl5A1 LYS 166 HD2 0.04 -0.02 0.04 -0.04 1.69 1.71 3dl5A1 LYS 166 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 3dl5A1 LYS 166 HE2 0.06 -0.00 0.05 -0.04 2.99 3.06 3dl5A1 LYS 166 HE3 0.04 0.00 0.04 -0.04 2.99 3.03 3dl5A1 ASN 167 H 0.05 0.05 -0.30 -0.55 8.53 7.78 3dl5A1 ASN 167 HA 0.02 0.01 0.15 -0.75 4.76 4.19 3dl5A1 ASN 167 HB2 0.01 0.25 -0.02 -0.04 2.88 3.08 3dl5A1 ASN 167 HB3 -0.00 -0.03 0.13 -0.04 2.79 2.85 3dl5A1 ASN 167 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.91 3dl5A1 ASN 167 HD22 -0.00 0.05 -0.13 -0.04 7.74 7.62 3dl5A1 ILE 168 H 0.08 0.55 -0.54 -0.55 8.25 7.79 3dl5A1 ILE 168 HA 0.05 0.16 0.83 -0.75 4.18 4.48 3dl5A1 ILE 168 HB 0.06 -0.02 0.10 -0.04 1.89 1.98 3dl5A1 ILE 168 HG12 0.04 0.01 -0.07 -0.04 1.49 1.43 3dl5A1 ILE 168 HG13 0.05 0.22 -0.08 -0.04 1.21 1.35 3dl5A1 ILE 168 HG23 -0.05 0.03 -0.17 -0.04 0.93 0.69 3dl5A1 ILE 168 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.81 3dl5A1 SER 169 H 0.06 0.20 0.22 -0.55 8.46 8.40 3dl5A1 SER 169 HA 0.01 0.32 0.81 -0.75 4.49 4.88 3dl5A1 SER 169 HB2 0.06 -0.06 0.22 -0.04 3.95 4.13 3dl5A1 SER 169 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 3dl5A1 TYR 170 H -0.23 0.51 0.43 -0.55 8.29 8.45 3dl5A1 TYR 170 HA -0.18 0.21 0.79 -0.75 4.56 4.62 3dl5A1 TYR 170 HB2 -0.37 0.07 0.05 -0.04 3.06 2.77 3dl5A1 TYR 170 HB3 -0.28 -0.04 -0.01 -0.04 2.98 2.61 3dl5A1 TYR 170 HD2 -0.29 0.11 -0.31 -0.04 7.15 6.62 3dl5A1 TYR 170 HE2 0.09 -0.05 -0.18 -0.04 6.85 6.67 3dl5A1 ASP 171 H -0.14 0.56 0.39 -0.55 8.40 8.66 3dl5A1 ASP 171 HA -0.07 0.27 0.89 -0.75 4.63 4.96 3dl5A1 ASP 171 HB2 -0.13 -0.01 0.11 -0.04 2.71 2.64 3dl5A1 ASP 171 HB3 -0.10 -0.01 -0.03 -0.04 2.70 2.51 3dl5A1 PHE 172 H 0.09 0.25 0.17 -0.55 8.34 8.30 3dl5A1 PHE 172 HA -0.01 0.21 0.82 -0.75 4.62 4.88 3dl5A1 PHE 172 HB2 0.09 -0.08 0.12 -0.04 3.15 3.25 3dl5A1 PHE 172 HB3 -0.05 0.05 -0.01 -0.04 3.06 3.00 3dl5A1 PHE 172 HD2 -0.32 0.01 -0.13 -0.04 7.28 6.81 3dl5A1 PHE 172 HE2 -0.28 -0.02 -0.11 -0.04 7.38 6.93 3dl5A1 PHE 172 HZ -0.01 -0.08 -0.21 -0.04 7.32 6.98 3dl5A1 MET 173 H 0.19 0.65 0.33 -0.55 8.47 9.08 3dl5A1 MET 173 HA 0.13 0.09 0.64 -0.75 4.52 4.62 3dl5A1 MET 173 HB2 -0.14 0.29 0.43 -0.04 2.15 2.68 3dl5A1 MET 173 HB3 -0.06 -0.13 0.19 -0.04 2.03 1.99 3dl5A1 MET 173 HG2 0.12 0.00 0.03 -0.04 2.63 2.74 3dl5A1 MET 173 HG3 0.23 -0.01 -0.07 -0.04 2.56 2.66 3dl5A1 MET 173 HE3 -0.17 0.00 -0.02 -0.04 2.10 1.88 3dl5A1 ILE 174 H 0.07 0.34 0.37 -0.55 8.25 8.49 3dl5A1 ILE 174 HA 0.12 0.37 1.25 -0.75 4.18 5.17 3dl5A1 ILE 174 HB 0.11 -0.11 0.09 -0.04 1.89 1.94 3dl5A1 ILE 174 HG12 0.22 0.06 -0.09 -0.04 1.49 1.64 3dl5A1 ILE 174 HG13 0.41 -0.13 -0.32 -0.04 1.21 1.13 3dl5A1 ILE 174 HG23 -0.12 0.02 -0.13 -0.04 0.93 0.66 3dl5A1 ILE 174 HD13 0.13 0.01 -0.09 -0.04 0.88 0.88 3dl5A1 PHE 175 H 0.24 0.70 0.41 -0.55 8.34 9.14 3dl5A1 PHE 175 HA 0.12 0.24 1.01 -0.75 4.62 5.24 3dl5A1 PHE 175 HB2 0.05 -0.09 0.08 -0.04 3.15 3.15 3dl5A1 PHE 175 HB3 0.23 0.05 -0.17 -0.04 3.06 3.14 3dl5A1 PHE 175 HD2 0.08 0.04 -0.32 -0.04 7.28 7.05 3dl5A1 PHE 175 HE2 0.05 0.02 -0.13 -0.04 7.38 7.28 3dl5A1 PHE 175 HZ 0.04 0.03 -0.08 -0.04 7.32 7.27 3dl5A1 GLU 176 H 0.20 0.83 0.36 -0.55 8.60 9.44 3dl5A1 GLU 176 HA 0.16 0.16 1.04 -0.75 4.29 4.90 3dl5A1 GLU 176 HB2 0.07 -0.07 -0.02 -0.04 2.09 2.02 3dl5A1 GLU 176 HB3 0.06 0.02 -0.01 -0.04 1.99 2.02 3dl5A1 GLU 176 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 3dl5A1 GLU 176 HG3 0.03 0.11 0.06 -0.04 2.34 2.50 3dl5A1 LYS 177 H 0.00 0.50 0.31 -0.55 8.42 8.68 3dl5A1 LYS 177 HA -0.74 0.08 0.62 -0.75 4.32 3.53 3dl5A1 LYS 177 HB2 -0.45 0.05 0.17 -0.04 1.87 1.60 3dl5A1 LYS 177 HB3 -0.15 -0.07 0.31 -0.04 1.79 1.85 3dl5A1 LYS 177 HG2 -0.20 -0.04 0.02 -0.04 1.46 1.20 3dl5A1 LYS 177 HG3 -0.24 0.08 -0.18 -0.04 1.46 1.07 3dl5A1 LYS 177 HD2 -0.68 0.18 -0.04 -0.04 1.69 1.11 3dl5A1 LYS 177 HD3 -1.28 -0.04 -0.05 -0.04 1.68 0.27 3dl5A1 LYS 177 HE2 -0.17 0.00 0.00 -0.04 2.99 2.78 3dl5A1 LYS 177 HE3 -0.17 -0.11 -0.01 -0.04 2.99 2.65 3dl5A1 GLN 178 H -0.18 0.65 0.46 -0.55 8.47 8.86 3dl5A1 GLN 178 HA -0.04 -0.03 0.37 -0.75 4.36 3.91 3dl5A1 GLN 178 HB2 -0.03 0.11 0.07 -0.04 2.15 2.26 3dl5A1 GLN 178 HB3 -0.03 -0.06 -0.06 -0.04 2.02 1.83 3dl5A1 GLN 178 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.33 3dl5A1 GLN 178 HG3 -0.00 0.00 0.04 -0.04 2.39 2.38 3dl5A1 GLN 178 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 3dl5A1 GLN 178 HE22 0.02 -0.02 0.01 -0.04 7.69 7.65 3dl5A1 GLU 179 H -0.02 0.15 0.23 -0.55 8.60 8.40 3dl5A1 GLU 179 HA -0.04 0.19 0.85 -0.75 4.29 4.54 3dl5A1 LYS 180 H -0.02 0.14 0.05 -0.55 8.42 8.04 3dl5A1 LYS 180 HA -0.01 0.08 0.10 -0.75 4.32 3.74 3dl5A1 LEU 193 HA -0.01 -0.02 0.25 -0.75 4.35 3.81 3dl5A1 LEU 193 HB2 -0.01 0.10 0.08 -0.04 1.64 1.76 3dl5A1 LEU 193 HB3 -0.01 -0.19 0.05 -0.04 1.64 1.46 3dl5A1 LEU 193 HG -0.01 0.09 0.05 -0.04 1.64 1.73 3dl5A1 LEU 193 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 3dl5A1 LEU 193 HD23 -0.01 -0.12 0.01 -0.04 0.89 0.73 3dl5A1 LYS 194 H -0.01 0.18 0.10 -0.55 8.42 8.14 3dl5A1 LYS 194 HA -0.01 0.08 0.36 -0.75 4.32 4.00 3dl5A1 LYS 194 HB2 -0.01 0.07 0.10 -0.04 1.87 1.99 3dl5A1 LYS 194 HB3 -0.01 0.01 0.17 -0.04 1.79 1.92 3dl5A1 LYS 194 HG2 -0.00 -0.02 -0.20 -0.04 1.46 1.19 3dl5A1 LYS 194 HG3 -0.00 0.01 -0.16 -0.04 1.46 1.27 3dl5A1 LYS 194 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3dl5A1 LYS 194 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 3dl5A1 LYS 194 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 3dl5A1 LYS 194 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 3dl5A1 SER 195 H -0.01 0.08 -0.24 -0.55 8.46 7.75 3dl5A1 SER 195 HA -0.00 0.05 0.33 -0.75 4.49 4.11 3dl5A1 SER 195 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 3dl5A1 SER 195 HB3 -0.00 0.01 0.08 -0.04 3.93 3.97 3dl5A1 ILE 196 H -0.00 0.24 -0.11 -0.55 8.25 7.83 3dl5A1 ILE 196 HA -0.00 0.02 0.44 -0.75 4.18 3.89 3dl5A1 ILE 196 HB -0.01 0.15 0.14 -0.04 1.89 2.13 3dl5A1 ILE 196 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 3dl5A1 ILE 196 HG13 -0.01 -0.07 0.07 -0.04 1.21 1.17 3dl5A1 ILE 196 HG23 -0.00 -0.00 -0.06 -0.04 0.93 0.82 3dl5A1 ILE 196 HD13 -0.01 0.02 0.02 -0.04 0.88 0.88 3dl5A1 ASP 197 H -0.01 0.46 -0.06 -0.55 8.40 8.25 3dl5A1 ASP 197 HA -0.01 0.03 0.39 -0.75 4.63 4.29 3dl5A1 ASP 197 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 3dl5A1 ASP 197 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.64 3dl5A1 ASP 198 H -0.00 0.73 -0.11 -0.55 8.40 8.47 3dl5A1 ASP 198 HA 0.00 0.01 0.45 -0.75 4.63 4.34 3dl5A1 ASP 198 HB2 0.00 0.09 0.13 -0.04 2.71 2.89 3dl5A1 ASP 198 HB3 0.00 -0.06 -0.00 -0.04 2.70 2.60 3dl5A1 THR 199 H 0.01 0.62 -0.05 -0.55 8.28 8.31 3dl5A1 THR 199 HA 0.02 -0.01 0.43 -0.75 4.39 4.07 3dl5A1 THR 199 HB 0.01 0.11 0.21 -0.04 4.32 4.61 3dl5A1 THR 199 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 3dl5A1 VAL 200 H 0.01 0.64 -0.08 -0.55 8.24 8.25 3dl5A1 VAL 200 HA 0.02 -0.01 0.41 -0.75 4.13 3.80 3dl5A1 VAL 200 HB 0.01 0.12 0.15 -0.04 2.12 2.35 3dl5A1 VAL 200 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3dl5A1 VAL 200 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 3dl5A1 ASP 201 H 0.01 0.62 -0.14 -0.55 8.40 8.34 3dl5A1 ASP 201 HA 0.02 0.02 0.43 -0.75 4.63 4.35 3dl5A1 ASP 201 HB2 0.01 0.09 0.24 -0.04 2.71 3.01 3dl5A1 ASP 201 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 3dl5A1 LEU 202 H 0.02 0.73 0.00 -0.55 8.37 8.58 3dl5A1 LEU 202 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 3dl5A1 LEU 202 HB2 0.02 0.18 0.24 -0.04 1.64 2.04 3dl5A1 LEU 202 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 3dl5A1 LEU 202 HG 0.01 -0.04 0.04 -0.04 1.64 1.60 3dl5A1 LEU 202 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 3dl5A1 LEU 202 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 3dl5A1 LEU 203 H 0.05 0.64 -0.21 -0.55 8.37 8.30 3dl5A1 LEU 203 HA 0.16 -0.02 0.44 -0.75 4.35 4.17 3dl5A1 LEU 203 HB2 0.07 0.23 0.22 -0.04 1.64 2.12 3dl5A1 LEU 203 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 3dl5A1 LEU 203 HG 0.14 -0.05 0.02 -0.04 1.64 1.71 3dl5A1 LEU 203 HD13 0.15 -0.01 0.01 -0.04 0.93 1.04 3dl5A1 LEU 203 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 3dl5A1 GLY 204 H 0.07 0.56 -0.18 -0.55 8.43 8.33 3dl5A1 GLY 204 HA2 0.11 -0.03 0.42 -0.51 4.01 4.00 3dl5A1 GLY 204 HA3 0.06 0.06 0.34 -0.51 4.01 3.96 3dl5A1 GLU 205 H 0.04 0.54 -0.07 -0.55 8.60 8.56 3dl5A1 GLU 205 HA 0.02 -0.00 0.41 -0.75 4.29 3.96 3dl5A1 GLU 205 HB2 0.01 0.17 0.21 -0.04 2.09 2.44 3dl5A1 GLU 205 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.89 3dl5A1 GLU 205 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 3dl5A1 GLU 205 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 3dl5A1 ILE 206 H 0.02 0.46 -0.19 -0.55 8.25 7.98 3dl5A1 ILE 206 HA -0.11 -0.02 0.38 -0.75 4.18 3.67 3dl5A1 ILE 206 HB -0.11 0.18 0.18 -0.04 1.89 2.10 3dl5A1 ILE 206 HG12 -0.14 -0.07 0.05 -0.04 1.49 1.28 3dl5A1 ILE 206 HG13 -0.06 0.01 0.07 -0.04 1.21 1.19 3dl5A1 ILE 206 HG23 -0.80 -0.04 -0.13 -0.04 0.93 -0.08 3dl5A1 ILE 206 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 3dl5A1 PHE 207 H 0.13 0.41 -0.37 -0.55 8.34 7.97 3dl5A1 PHE 207 HA 0.01 0.08 -0.01 -0.75 4.62 3.94 3dl5A1 PHE 207 HB2 0.01 0.32 0.11 -0.04 3.15 3.55 3dl5A1 PHE 207 HB3 0.01 -0.18 -0.04 -0.04 3.06 2.81 3dl5A1 PHE 207 HD2 0.01 0.08 0.03 -0.04 7.28 7.35 3dl5A1 PHE 207 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.30 3dl5A1 PHE 207 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 3dl5A1 GLY 208 H 0.08 0.34 -0.10 -0.55 8.43 8.21 3dl5A1 GLY 208 HA2 0.05 0.10 0.35 -0.51 4.01 4.01 3dl5A1 GLY 208 HA3 0.06 -0.03 0.48 -0.51 4.01 4.00 3dl5A1 ILE 209 H 0.05 0.13 0.19 -0.55 8.25 8.07 3dl5A1 ILE 209 HA 0.05 0.20 0.68 -0.75 4.18 4.35 3dl5A1 ILE 209 HB 0.03 0.03 0.13 -0.04 1.89 2.03 3dl5A1 ILE 209 HG12 0.04 -0.05 0.10 -0.04 1.49 1.53 3dl5A1 ILE 209 HG13 0.04 0.03 -0.17 -0.04 1.21 1.07 3dl5A1 ILE 209 HG23 0.03 0.02 -0.03 -0.04 0.93 0.91 3dl5A1 ILE 209 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 3dl5A1 ARG 210 H 0.11 0.68 -0.28 -0.55 8.46 8.42 3dl5A1 ARG 210 HA 0.04 0.04 0.53 -0.75 4.34 4.20 3dl5A1 ARG 210 HB2 0.27 0.29 0.16 -0.04 1.90 2.58 3dl5A1 ARG 210 HB3 0.10 -0.10 0.07 -0.04 1.80 1.82 3dl5A1 ARG 210 HG2 0.08 -0.05 0.03 -0.04 1.67 1.69 3dl5A1 ARG 210 HG3 0.10 -0.06 0.02 -0.04 1.67 1.69 3dl5A1 ARG 210 HD2 0.10 -0.06 0.01 -0.04 3.22 3.23 3dl5A1 ARG 210 HD3 0.20 0.08 0.03 -0.04 3.22 3.49 3dl5A1 LYS 211 H 0.06 0.31 -0.41 -0.55 8.42 7.83 3dl5A1 LYS 211 HA -0.11 0.08 0.65 -0.75 4.32 4.18 3dl5A1 LYS 211 HB2 0.01 0.07 -0.03 -0.04 1.87 1.89 3dl5A1 LYS 211 HB3 0.04 0.03 0.10 -0.04 1.79 1.92 3dl5A1 LYS 211 HG2 -0.02 -0.23 -0.10 -0.04 1.46 1.07 3dl5A1 LYS 211 HG3 -0.10 0.03 -0.01 -0.04 1.46 1.34 3dl5A1 LYS 211 HD2 0.06 0.09 -0.27 -0.04 1.69 1.53 3dl5A1 LYS 211 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 3dl5A1 LYS 211 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 3dl5A1 LYS 211 HE3 0.03 0.12 0.01 -0.04 2.99 3.10 3dl5A1 MET 212 H -0.03 0.19 0.10 -0.55 8.47 8.18 3dl5A1 MET 212 HA 0.07 0.15 0.25 -0.75 4.52 4.24 3dl5A1 MET 212 HB2 -0.00 0.04 0.12 -0.04 2.15 2.26 3dl5A1 MET 212 HB3 -0.02 -0.04 0.05 -0.04 2.03 1.97 3dl5A1 MET 212 HG2 -0.05 0.02 -0.11 -0.04 2.63 2.45 3dl5A1 MET 212 HG3 0.13 0.04 0.05 -0.04 2.56 2.74 3dl5A1 MET 212 HE3 -0.11 0.01 -0.02 -0.04 2.10 1.93 3dl5A1 GLY 213 H 0.01 0.04 -0.30 -0.55 8.43 7.64 3dl5A1 GLY 213 HA2 0.05 0.12 0.34 -0.51 4.01 4.01 3dl5A1 GLY 213 HA3 0.03 0.02 0.21 -0.51 4.01 3.76 3dl5A1 ASN 214 H 0.05 0.37 -0.29 -0.55 8.53 8.12 3dl5A1 ASN 214 HA 0.05 0.02 0.36 -0.75 4.76 4.44 3dl5A1 ASN 214 HB2 0.05 0.20 0.13 -0.04 2.88 3.22 3dl5A1 ASN 214 HB3 0.04 -0.07 -0.00 -0.04 2.79 2.72 3dl5A1 ASN 214 HD21 0.07 -0.15 0.13 -0.04 7.03 7.04 3dl5A1 ASN 214 HD22 0.07 0.84 0.22 -0.04 7.74 8.84 3dl5A1 ARG 215 H 0.11 0.48 -0.60 -0.55 8.46 7.90 3dl5A1 ARG 215 HA -0.00 0.11 0.72 -0.75 4.34 4.41 3dl5A1 ARG 215 HB2 0.16 0.18 0.13 -0.04 1.90 2.32 3dl5A1 ARG 215 HB3 -0.05 -0.06 0.13 -0.04 1.80 1.78 3dl5A1 ARG 215 HG2 0.02 -0.03 0.03 -0.04 1.67 1.64 3dl5A1 ARG 215 HG3 0.05 0.00 -0.10 -0.04 1.67 1.58 3dl5A1 ARG 215 HD2 0.06 -0.05 0.02 -0.04 3.22 3.21 3dl5A1 ARG 215 HD3 0.03 -0.06 0.02 -0.04 3.22 3.17 3dl5A1 HIS 216 H 0.16 0.43 -0.42 -0.55 8.41 8.03 3dl5A1 HIS 216 HA 0.00 0.14 0.74 -0.75 4.63 4.75 3dl5A1 HIS 216 HB2 0.01 -0.05 0.14 -0.04 3.26 3.33 3dl5A1 HIS 216 HB3 0.01 -0.04 0.11 -0.04 3.20 3.23 3dl5A1 HIS 216 HD2 0.01 0.21 -0.18 -0.04 6.97 6.97 3dl5A1 HIS 216 HE1 0.02 0.04 0.02 -0.04 7.75 7.78 3dl5A1 LYS 217 H 0.02 0.14 -0.23 -0.55 8.42 7.80 3dl5A1 LYS 217 HA 0.07 0.04 0.44 -0.75 4.32 4.12 3dl5A1 LYS 217 HB2 0.00 0.02 -0.05 -0.04 1.87 1.80 3dl5A1 LYS 217 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 3dl5A1 LYS 217 HG2 0.04 -0.06 0.01 -0.04 1.46 1.41 3dl5A1 LYS 217 HG3 0.03 0.20 -0.02 -0.04 1.46 1.62 3dl5A1 LYS 217 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 3dl5A1 LYS 217 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.61 3dl5A1 LYS 217 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 3dl5A1 LYS 217 HE3 0.03 -0.06 0.01 -0.04 2.99 2.92 3dl5A1 PHE 218 H 0.16 0.03 0.14 -0.55 8.34 8.11 3dl5A1 PHE 218 HA -0.09 0.11 0.49 -0.75 4.62 4.38 3dl5A1 PHE 218 HB2 -0.07 -0.03 0.11 -0.04 3.15 3.11 3dl5A1 PHE 218 HB3 -0.10 -0.06 0.03 -0.04 3.06 2.88 3dl5A1 PHE 218 HD2 -0.17 0.02 -0.13 -0.04 7.28 6.96 3dl5A1 PHE 218 HE2 -0.39 -0.02 -0.02 -0.04 7.38 6.91 3dl5A1 PHE 218 HZ -0.38 0.01 0.00 -0.04 7.32 6.92 3dl5A1 PRO 219 HA -0.15 0.02 0.38 -0.51 4.44 4.18 3dl5A1 PRO 219 HB2 -0.47 -0.02 -0.09 -0.04 2.28 1.66 3dl5A1 PRO 219 HB3 -0.17 0.09 -0.08 -0.04 2.02 1.82 3dl5A1 PRO 219 HG2 -0.36 -0.02 -0.11 -0.04 2.03 1.49 3dl5A1 PRO 219 HG3 -0.26 0.11 -0.17 -0.04 2.03 1.67 3dl5A1 PRO 219 HD2 -1.93 0.05 0.13 -0.04 3.68 1.88 3dl5A1 PRO 219 HD3 -0.72 0.16 0.21 -0.04 3.65 3.27 3dl5A1 LYS 220 H -0.05 0.11 0.11 -0.55 8.42 8.04 3dl5A1 LYS 220 HA 0.02 0.08 0.42 -0.75 4.32 4.09 3dl5A1 LYS 220 HB2 -0.01 0.01 0.07 -0.04 1.87 1.89 3dl5A1 LYS 220 HB3 0.00 -0.11 0.04 -0.04 1.79 1.68 3dl5A1 LYS 220 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 3dl5A1 LYS 220 HG3 -0.00 0.10 0.05 -0.04 1.46 1.57 3dl5A1 LYS 220 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 3dl5A1 LYS 220 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 3dl5A1 LYS 220 HE2 -0.02 0.04 0.05 -0.04 2.99 3.01 3dl5A1 LYS 220 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 3dl5A1 GLU 221 H 0.03 0.12 0.15 -0.55 8.60 8.35 3dl5A1 GLU 221 HA 0.11 0.16 0.30 -0.75 4.29 4.10 3dl5A1 GLU 221 HB2 0.09 0.06 0.08 -0.04 2.09 2.28 3dl5A1 GLU 221 HB3 0.05 0.02 0.14 -0.04 1.99 2.15 3dl5A1 GLU 221 HG2 0.03 -0.08 0.05 -0.04 2.34 2.30 3dl5A1 GLU 221 HG3 0.04 0.06 -0.26 -0.04 2.34 2.13 3dl5A1 GLU 222 H 0.02 0.03 -0.22 -0.55 8.60 7.88 3dl5A1 GLU 222 HA 0.03 0.10 0.30 -0.75 4.29 3.96 3dl5A1 GLU 222 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 3dl5A1 GLU 222 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 3dl5A1 GLU 222 HG2 0.00 0.01 -0.16 -0.04 2.34 2.15 3dl5A1 GLU 222 HG3 -0.00 0.02 -0.10 -0.04 2.34 2.22 3dl5A1 ILE 223 H 0.03 0.35 -0.65 -0.55 8.25 7.44 3dl5A1 ILE 223 HA 0.02 0.25 0.95 -0.75 4.18 4.65 3dl5A1 ILE 223 HB -0.01 -0.05 0.12 -0.04 1.89 1.90 3dl5A1 ILE 223 HG12 -0.01 -0.08 -0.11 -0.04 1.49 1.25 3dl5A1 ILE 223 HG13 -0.01 0.09 -0.25 -0.04 1.21 1.00 3dl5A1 ILE 223 HG23 -0.02 -0.03 -0.19 -0.04 0.93 0.66 3dl5A1 ILE 223 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 3dl5A1 TYR 224 H 0.14 0.53 -0.04 -0.55 8.29 8.36 3dl5A1 TYR 224 HA -0.06 0.02 0.71 -0.75 4.56 4.47 3dl5A1 TYR 224 HB2 -0.02 0.05 -0.11 -0.04 3.06 2.94 3dl5A1 TYR 224 HB3 -0.00 -0.02 0.00 -0.04 2.98 2.92 3dl5A1 TYR 224 HD2 -0.06 -0.03 -0.02 -0.04 7.15 7.00 3dl5A1 TYR 224 HE2 -0.08 -0.01 0.01 -0.04 6.85 6.73 3dl5A1 ASN 225 H -0.20 0.05 0.06 -0.55 8.53 7.89 3dl5A1 ASN 225 HA -0.03 0.31 0.56 -0.75 4.76 4.85 3dl5A1 ASN 225 HB2 -0.04 -0.03 0.10 -0.04 2.88 2.87 3dl5A1 ASN 225 HB3 -0.02 -0.12 0.11 -0.04 2.79 2.72 3dl5A1 ASN 225 HD21 -0.08 0.57 -0.06 -0.04 7.03 7.42 3dl5A1 ASN 225 HD22 -0.05 -0.14 0.02 -0.04 7.74 7.54 3dl5A1 THR 226 H -0.01 0.23 0.14 -0.55 8.28 8.10 3dl5A1 THR 226 HA 0.01 0.00 0.35 -0.75 4.39 4.01 3dl5A1 THR 226 HB 0.07 0.13 0.12 -0.04 4.32 4.60 3dl5A1 THR 226 HG23 0.03 -0.04 0.06 -0.04 1.22 1.23 3dl5A1 PRO 227 HA 0.10 0.13 0.16 -0.51 4.44 4.32 3dl5A1 PRO 227 HB2 0.10 -0.05 -0.05 -0.04 2.28 2.24 3dl5A1 PRO 227 HB3 0.19 0.08 0.03 -0.04 2.02 2.29 3dl5A1 PRO 227 HG2 0.04 -0.04 -0.03 -0.04 2.03 1.96 3dl5A1 PRO 227 HG3 0.06 0.06 0.01 -0.04 2.03 2.12 3dl5A1 PRO 227 HD2 0.02 0.00 0.17 -0.04 3.68 3.83 3dl5A1 PRO 227 HD3 0.03 0.52 0.05 -0.04 3.65 4.21 3dl5A1 SER 228 H 0.00 0.07 -0.45 -0.55 8.46 7.53 3dl5A1 SER 228 HA 0.00 0.03 0.46 -0.75 4.49 4.23 3dl5A1 SER 228 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 3dl5A1 SER 228 HB3 0.03 -0.06 0.06 -0.04 3.93 3.91 3dl5A1 ILE 229 H -0.08 0.48 -0.24 -0.55 8.25 7.87 3dl5A1 ILE 229 HA -0.06 0.03 0.66 -0.75 4.18 4.06 3dl5A1 ILE 229 HB -0.25 0.18 0.08 -0.04 1.89 1.86 3dl5A1 ILE 229 HG12 -0.08 -0.18 -0.74 -0.04 1.49 0.45 3dl5A1 ILE 229 HG13 -0.07 0.09 -0.19 -0.04 1.21 1.00 3dl5A1 ILE 229 HG23 -0.14 -0.01 -0.54 -0.04 0.93 0.20 3dl5A1 ILE 229 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.61 3dl5A1 ARG 230 H -0.14 0.22 0.11 -0.55 8.46 8.10 3dl5A1 ARG 230 HA -0.21 0.23 0.68 -0.75 4.34 4.27 3dl5A1 ARG 230 HB2 -1.38 -0.08 0.10 -0.04 1.90 0.50 3dl5A1 ARG 230 HB3 -0.74 -0.01 0.04 -0.04 1.80 1.06 3dl5A1 ARG 230 HG2 -0.14 0.17 -0.21 -0.04 1.67 1.45 3dl5A1 ARG 230 HG3 -0.14 0.03 0.08 -0.04 1.67 1.60 3dl5A1 ARG 230 HD2 -0.22 -0.03 0.00 -0.04 3.22 2.93 3dl5A1 ARG 230 HD3 -0.07 0.04 0.01 -0.04 3.22 3.15 3dl5A1 PHE 231 H -0.10 0.13 0.13 -0.55 8.34 7.96 3dl5A1 PHE 231 HA 0.00 0.26 0.89 -0.75 4.62 5.03 3dl5A1 PHE 231 HB2 0.01 0.03 0.07 -0.04 3.15 3.21 3dl5A1 PHE 231 HB3 0.01 0.00 0.16 -0.04 3.06 3.19 3dl5A1 PHE 231 HD2 -0.01 0.03 0.02 -0.04 7.28 7.28 3dl5A1 PHE 231 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 3dl5A1 PHE 231 HZ -0.04 0.01 -0.01 -0.04 7.32 7.23 3dl5A1 GLY 232 H 0.01 0.13 -0.33 -0.55 8.43 7.69 3dl5A1 GLY 232 HA2 0.24 0.24 0.91 -0.51 4.01 4.89 3dl5A1 GLY 232 HA3 0.34 0.04 0.44 -0.51 4.01 4.33 3dl5A1 ARG 233 H -0.11 0.25 -0.27 -0.55 8.46 7.78 3dl5A1 ARG 233 HA -0.39 0.08 0.57 -0.75 4.34 3.85 3dl5A1 ARG 233 HB2 -0.32 -0.02 0.16 -0.04 1.90 1.69 3dl5A1 ARG 233 HB3 -1.39 -0.00 0.08 -0.04 1.80 0.45 3dl5A1 ARG 233 HG2 -0.53 0.08 -0.14 -0.04 1.67 1.04 3dl5A1 ARG 233 HG3 -0.24 -0.01 -0.12 -0.04 1.67 1.25 3dl5A1 ARG 233 HD2 -0.13 0.05 0.04 -0.04 3.22 3.14 3dl5A1 ARG 233 HD3 -0.43 -0.12 0.02 -0.04 3.22 2.65 3dl5A1 GLU 234 H -0.07 0.57 0.05 -0.55 8.60 8.60 3dl5A1 GLU 234 HA -0.12 0.10 0.47 -0.75 4.29 3.98 3dl5A1 GLU 234 HB2 0.10 0.00 -0.04 -0.04 2.09 2.11 3dl5A1 GLU 234 HB3 -0.12 0.13 0.17 -0.04 1.99 2.13 3dl5A1 GLU 234 HG2 -0.09 -0.09 -0.02 -0.04 2.34 2.09 3dl5A1 GLU 234 HG3 0.00 0.05 0.03 -0.04 2.34 2.37 3dl5A1 HIS 235 H 0.16 0.30 -0.00 -0.55 8.41 8.33 3dl5A1 HIS 235 HA -0.15 -0.04 0.38 -0.75 4.63 4.06 3dl5A1 HIS 235 HB2 -0.17 0.23 0.02 -0.04 3.26 3.29 3dl5A1 HIS 235 HB3 -0.39 -0.03 0.08 -0.04 3.20 2.81 3dl5A1 HIS 235 HD2 -0.27 -0.12 0.08 -0.04 6.97 6.62 3dl5A1 HIS 235 HE1 -0.51 0.40 -0.15 -0.04 7.75 7.44 3dl5A1 TYR 236 H 0.34 0.09 0.28 -0.55 8.29 8.45 3dl5A1 TYR 236 HA 0.05 0.17 0.43 -0.75 4.56 4.46 3dl5A1 TYR 236 HB2 0.43 -0.06 0.22 -0.04 3.06 3.62 3dl5A1 TYR 236 HB3 0.14 0.10 0.35 -0.04 2.98 3.53 3dl5A1 TYR 236 HD2 -0.01 0.06 0.16 -0.04 7.15 7.32 3dl5A1 TYR 236 HE2 -0.02 -0.02 0.01 -0.04 6.85 6.79 3dl5A1 GLU 237 H -0.68 0.13 -0.63 -0.55 8.60 6.88 3dl5A1 GLU 237 HA 0.30 0.09 0.59 -0.75 4.29 4.51 3dl5A1 GLU 237 HB2 -0.69 0.02 0.03 -0.04 2.09 1.40 3dl5A1 GLU 237 HB3 -1.35 0.09 0.00 -0.04 1.99 0.69 3dl5A1 GLU 237 HG2 -0.33 0.11 -0.05 -0.04 2.34 2.03 3dl5A1 GLU 237 HG3 -0.01 -0.05 0.15 -0.04 2.34 2.38 3dl5A1 PHE 238 H -0.14 0.62 -0.18 -0.55 8.34 8.08 3dl5A1 PHE 238 HA -0.11 0.07 0.49 -0.75 4.62 4.32 3dl5A1 PHE 238 HB2 -0.14 0.22 0.02 -0.04 3.15 3.20 3dl5A1 PHE 238 HB3 -0.13 0.01 0.03 -0.04 3.06 2.94 3dl5A1 PHE 238 HD2 -0.17 0.03 -0.06 -0.04 7.28 7.04 3dl5A1 PHE 238 HE2 -0.14 0.04 -0.00 -0.04 7.38 7.24 3dl5A1 PHE 238 HZ -0.11 0.02 -0.02 -0.04 7.32 7.17 3dl5A1 GLN 239 H 0.06 0.27 -0.42 -0.55 8.47 7.84 3dl5A1 GLN 239 HA -0.01 0.12 0.49 -0.75 4.36 4.21 3dl5A1 GLN 239 HB2 -0.35 0.16 0.19 -0.04 2.15 2.11 3dl5A1 GLN 239 HB3 -0.25 -0.15 0.18 -0.04 2.02 1.76 3dl5A1 GLN 239 HG2 -0.03 -0.05 0.09 -0.04 2.40 2.36 3dl5A1 GLN 239 HG3 -0.08 0.31 0.29 -0.04 2.39 2.87 3dl5A1 GLN 239 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 3dl5A1 GLN 239 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.66 3dl5A1 TYR 240 H 0.28 0.20 -0.23 -0.55 8.29 7.99 3dl5A1 TYR 240 HA 0.09 0.09 0.62 -0.75 4.56 4.60 3dl5A1 TYR 240 HB2 0.27 -0.02 0.04 -0.04 3.06 3.30 3dl5A1 TYR 240 HB3 0.13 0.11 0.13 -0.04 2.98 3.31 3dl5A1 TYR 240 HD2 0.05 0.01 -0.11 -0.04 7.15 7.06 3dl5A1 TYR 240 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 3dl5A1 LEU 241 H 0.12 0.39 -0.08 -0.55 8.37 8.25 3dl5A1 LEU 241 HA -0.14 0.04 0.26 -0.75 4.35 3.75 3dl5A1 LEU 241 HB2 0.06 0.01 0.19 -0.04 1.64 1.86 3dl5A1 LEU 241 HB3 0.00 0.04 0.04 -0.04 1.64 1.68 3dl5A1 LEU 241 HG 0.15 -0.03 0.07 -0.04 1.64 1.79 3dl5A1 LEU 241 HD13 -0.17 -0.00 -0.07 -0.04 0.93 0.64 3dl5A1 LEU 241 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.85 3dl5A1 ASP 242 H 0.02 0.62 -0.15 -0.55 8.40 8.33 3dl5A1 ASP 242 HA 0.02 0.07 0.61 -0.75 4.63 4.57 3dl5A1 ASP 242 HB2 0.02 0.12 0.13 -0.04 2.71 2.94 3dl5A1 ASP 242 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 3dl5A1 LEU 243 H -0.07 0.27 -0.40 -0.55 8.37 7.62 3dl5A1 LEU 243 HA -0.05 0.06 0.44 -0.75 4.35 4.05 3dl5A1 LEU 243 HB2 -0.04 0.15 0.14 -0.04 1.64 1.84 3dl5A1 LEU 243 HB3 -0.14 0.16 0.14 -0.04 1.64 1.75 3dl5A1 LEU 243 HG -0.09 -0.06 -0.20 -0.04 1.64 1.26 3dl5A1 LEU 243 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 3dl5A1 LEU 243 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.72 3dl5A1 LEU 244 H -0.22 0.37 -0.32 -0.55 8.37 7.66 3dl5A1 LEU 244 HA -0.14 -0.07 0.31 -0.75 4.35 3.70 3dl5A1 LEU 244 HB2 -0.26 0.12 0.18 -0.04 1.64 1.63 3dl5A1 LEU 244 HB3 -0.11 0.10 -0.02 -0.04 1.64 1.57 3dl5A1 LEU 244 HG -0.10 -0.08 -0.06 -0.04 1.64 1.37 3dl5A1 LEU 244 HD13 -0.44 0.00 -0.10 -0.04 0.93 0.35 3dl5A1 LEU 244 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.67 3dl5A1 SER 245 H -0.06 0.44 -0.07 -0.55 8.46 8.23 3dl5A1 SER 245 HA -0.03 0.06 0.38 -0.75 4.49 4.14 3dl5A1 SER 245 HB2 0.04 0.04 0.22 -0.04 3.95 4.22 3dl5A1 SER 245 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.84 3dl5A1 ARG 246 H -0.07 0.58 -0.31 -0.55 8.46 8.11 3dl5A1 ARG 246 HA -0.11 0.08 0.44 -0.75 4.34 4.00 3dl5A1 ARG 246 HB2 -0.05 0.07 0.22 -0.04 1.90 2.10 3dl5A1 ARG 246 HB3 -0.04 -0.06 -0.04 -0.04 1.80 1.63 3dl5A1 ARG 246 HG2 -0.08 0.06 0.03 -0.04 1.67 1.64 3dl5A1 ARG 246 HG3 -0.13 0.01 0.04 -0.04 1.67 1.55 3dl5A1 ARG 246 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.13 3dl5A1 ARG 246 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 3dl5A1 VAL 247 H -0.05 0.56 -0.08 -0.55 8.24 8.12 3dl5A1 VAL 247 HA -0.01 0.06 0.49 -0.75 4.13 3.92 3dl5A1 VAL 247 HB 0.04 -0.04 0.03 -0.04 2.12 2.11 3dl5A1 VAL 247 HG13 -0.02 0.08 -0.03 -0.04 0.97 0.96 3dl5A1 VAL 247 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.75 3dl5A1 LEU 248 H -0.05 0.52 -0.25 -0.55 8.37 8.04 3dl5A1 LEU 248 HA -0.12 -0.04 0.40 -0.75 4.35 3.84 3dl5A1 LEU 248 HB2 -0.06 0.17 0.13 -0.04 1.64 1.84 3dl5A1 LEU 248 HB3 -0.07 0.02 -0.06 -0.04 1.64 1.49 3dl5A1 LEU 248 HG -0.09 -0.03 -0.02 -0.04 1.64 1.46 3dl5A1 LEU 248 HD13 -0.09 -0.03 -0.05 -0.04 0.93 0.71 3dl5A1 LEU 248 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 3dl5A1 GLU 249 H -0.06 0.40 -0.30 -0.55 8.60 8.09 3dl5A1 GLU 249 HA -0.05 0.01 0.51 -0.75 4.29 4.01 3dl5A1 GLU 249 HB2 -0.09 -0.09 0.06 -0.04 2.09 1.93 3dl5A1 GLU 249 HB3 -0.08 0.15 0.09 -0.04 1.99 2.11 3dl5A1 GLU 249 HG2 -0.07 0.11 -0.54 -0.04 2.34 1.80 3dl5A1 GLU 249 HG3 -0.04 0.01 -0.30 -0.04 2.34 1.97 3dl5A1 ASN 250 H -0.03 0.40 -0.04 -0.55 8.53 8.31 3dl5A1 ASN 250 HA -0.01 0.20 0.94 -0.75 4.76 5.13 3dl5A1 ASN 250 HB2 -0.06 0.01 0.03 -0.04 2.88 2.82 3dl5A1 ASN 250 HB3 -0.07 0.02 0.10 -0.04 2.79 2.80 3dl5A1 ASN 250 HD21 -0.04 0.39 -0.07 -0.04 7.03 7.27 3dl5A1 ASN 250 HD22 -0.06 0.10 0.05 -0.04 7.74 7.79 3dl5A1 GLY 251 H 0.02 0.48 -0.06 -0.55 8.43 8.33 3dl5A1 GLY 251 HA2 0.07 -0.04 0.06 -0.51 4.01 3.59 3dl5A1 GLY 251 HA3 0.16 0.02 0.14 -0.51 4.01 3.81 3dl5A1 ALA 252 H 0.06 0.43 0.28 -0.55 8.40 8.63 3dl5A1 ALA 252 HA 0.10 0.14 0.78 -0.75 4.34 4.60 3dl5A1 ALA 252 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 3dl5A1 TYR 253 H 0.13 0.14 0.19 -0.55 8.29 8.20 3dl5A1 TYR 253 HA -0.57 0.21 0.63 -0.75 4.56 4.07 3dl5A1 TYR 253 HB2 -0.14 0.05 0.15 -0.04 3.06 3.07 3dl5A1 TYR 253 HB3 -0.11 -0.04 0.17 -0.04 2.98 2.96 3dl5A1 TYR 253 HD2 -0.74 0.03 -0.06 -0.04 7.15 6.33 3dl5A1 TYR 253 HE2 -0.12 -0.03 -0.07 -0.04 6.85 6.59 3dl5A1 ARG 254 H -0.57 0.53 0.38 -0.55 8.46 8.25 3dl5A1 ARG 254 HA -0.24 0.12 0.91 -0.75 4.34 4.37 3dl5A1 ARG 254 HB2 -0.22 -0.09 0.03 -0.04 1.90 1.59 3dl5A1 ARG 254 HB3 -0.17 0.07 0.01 -0.04 1.80 1.66 3dl5A1 ARG 254 HG2 -0.09 -0.00 -0.07 -0.04 1.67 1.47 3dl5A1 ARG 254 HG3 -0.10 0.05 -0.85 -0.04 1.67 0.72 3dl5A1 ARG 254 HD2 -0.05 0.05 -0.05 -0.04 3.22 3.13 3dl5A1 ARG 254 HD3 -0.09 -0.07 -0.05 -0.04 3.22 2.98 3dl5A1 GLU 255 H -0.20 0.18 0.16 -0.55 8.60 8.18 3dl5A1 GLU 255 HA -0.24 -0.01 0.55 -0.75 4.29 3.85 3dl5A1 GLU 255 HB2 -0.09 0.02 0.06 -0.04 2.09 2.04 3dl5A1 GLU 255 HB3 -0.13 0.02 0.08 -0.04 1.99 1.92 3dl5A1 GLU 255 HG2 -0.08 0.00 -0.23 -0.04 2.34 1.99 3dl5A1 GLU 255 HG3 -0.06 0.03 -0.06 -0.04 2.34 2.22 3dl5A1 ASN 256 H -0.09 0.14 0.12 -0.55 8.53 8.16 3dl5A1 ASN 256 HA -0.07 0.21 0.55 -0.75 4.76 4.70 3dl5A1 ASN 256 HB2 -0.07 -0.04 0.12 -0.04 2.88 2.85 3dl5A1 ASN 256 HB3 -0.15 0.18 -0.20 -0.04 2.79 2.58 3dl5A1 ASN 256 HD21 -0.14 0.23 -0.00 -0.04 7.03 7.08 3dl5A1 ASN 256 HD22 -0.25 0.09 -0.15 -0.04 7.74 7.39 3dl5A1 ARG 257 H -0.01 0.20 0.10 -0.55 8.46 8.20 3dl5A1 ARG 257 HA 0.01 0.10 0.33 -0.75 4.34 4.03 3dl5A1 ARG 257 HB2 0.05 0.09 0.07 -0.04 1.90 2.07 3dl5A1 ARG 257 HB3 0.03 0.01 0.12 -0.04 1.80 1.92 3dl5A1 ARG 257 HG2 0.05 -0.11 0.02 -0.04 1.67 1.59 3dl5A1 ARG 257 HG3 0.07 0.07 -0.27 -0.04 1.67 1.50 3dl5A1 ARG 257 HD2 0.10 0.07 -0.04 -0.04 3.22 3.31 3dl5A1 ARG 257 HD3 0.08 0.01 -0.00 -0.04 3.22 3.26 3dl5A1 THR 258 H 0.04 -0.09 -0.65 -0.55 8.28 7.03 3dl5A1 THR 258 HA 0.04 0.32 0.46 -0.75 4.39 4.46 3dl5A1 THR 258 HB 0.13 -0.01 0.04 -0.04 4.32 4.44 3dl5A1 THR 258 HG23 0.02 -0.18 -0.14 -0.04 1.22 0.88 3dl5A1 GLY 259 H 0.01 0.20 -0.05 -0.55 8.43 8.04 3dl5A1 GLY 259 HA2 -0.00 0.03 0.31 -0.51 4.01 3.83 3dl5A1 GLY 259 HA3 0.01 0.24 0.81 -0.51 4.01 4.56 3dl5A1 ILE 260 H 0.05 0.06 -0.30 -0.55 8.25 7.50 3dl5A1 ILE 260 HA 0.04 0.18 0.84 -0.75 4.18 4.48 3dl5A1 ILE 260 HB 0.11 -0.06 0.11 -0.04 1.89 2.01 3dl5A1 ILE 260 HG12 0.01 0.08 -0.08 -0.04 1.49 1.46 3dl5A1 ILE 260 HG13 0.00 0.05 -0.29 -0.04 1.21 0.94 3dl5A1 ILE 260 HG23 0.10 0.02 -0.05 -0.04 0.93 0.96 3dl5A1 ILE 260 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.68 3dl5A1 SER 261 H -0.03 0.19 0.06 -0.55 8.46 8.13 3dl5A1 SER 261 HA -0.24 0.08 0.52 -0.75 4.49 4.09 3dl5A1 SER 261 HB2 -0.26 -0.04 0.06 -0.04 3.95 3.67 3dl5A1 SER 261 HB3 -1.03 0.13 -0.03 -0.04 3.93 2.96 3dl5A1 THR 262 H -0.39 0.63 0.36 -0.55 8.28 8.33 3dl5A1 THR 262 HA -0.14 0.15 1.01 -0.75 4.39 4.66 3dl5A1 THR 262 HB -0.17 -0.09 -0.10 -0.04 4.32 3.92 3dl5A1 THR 262 HG23 -0.78 -0.03 -0.21 -0.04 1.22 0.17 3dl5A1 TYR 263 H 0.18 0.38 0.26 -0.55 8.29 8.55 3dl5A1 TYR 263 HA 0.01 0.39 0.56 -0.75 4.56 4.78 3dl5A1 TYR 263 HB2 0.03 -0.10 0.13 -0.04 3.06 3.08 3dl5A1 TYR 263 HB3 0.03 0.13 -0.09 -0.04 2.98 3.01 3dl5A1 TYR 263 HD2 0.08 0.14 -0.19 -0.04 7.15 7.14 3dl5A1 TYR 263 HE2 0.10 -0.04 -0.06 -0.04 6.85 6.82 3dl5A1 SER 264 H 0.04 0.51 0.18 -0.55 8.46 8.64 3dl5A1 SER 264 HA 0.10 0.37 1.01 -0.75 4.49 5.22 3dl5A1 SER 264 HB2 0.07 -0.02 -0.21 -0.04 3.95 3.75 3dl5A1 SER 264 HB3 -0.05 -0.09 -0.13 -0.04 3.93 3.62 3dl5A1 ILE 265 H 0.07 0.48 0.36 -0.55 8.25 8.61 3dl5A1 ILE 265 HA 0.06 0.19 0.58 -0.75 4.18 4.26 3dl5A1 ILE 265 HB -0.01 0.04 0.10 -0.04 1.89 1.98 3dl5A1 ILE 265 HG12 0.02 -0.01 0.07 -0.04 1.49 1.54 3dl5A1 ILE 265 HG13 0.02 -0.03 -0.34 -0.04 1.21 0.83 3dl5A1 ILE 265 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.74 3dl5A1 ILE 265 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 3dl5A1 PHE 266 H 0.15 0.27 0.13 -0.55 8.34 8.34 3dl5A1 PHE 266 HA 0.03 0.37 1.02 -0.75 4.62 5.29 3dl5A1 PHE 266 HB2 0.01 -0.05 -0.16 -0.04 3.15 2.92 3dl5A1 PHE 266 HB3 0.02 0.02 0.11 -0.04 3.06 3.16 3dl5A1 PHE 266 HD2 0.03 0.01 -0.27 -0.04 7.28 7.01 3dl5A1 PHE 266 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.34 3dl5A1 PHE 266 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.30 3dl5A1 GLY 267 H -0.41 0.55 0.39 -0.55 8.43 8.41 3dl5A1 GLY 267 HA2 -0.30 0.07 0.54 -0.51 4.01 3.80 3dl5A1 GLY 267 HA3 -0.19 0.07 0.80 -0.51 4.01 4.18 3dl5A1 GLN 268 H -0.08 0.46 0.38 -0.55 8.47 8.69 3dl5A1 GLN 268 HA 0.02 0.22 0.86 -0.75 4.36 4.71 3dl5A1 GLN 268 HB2 -0.02 -0.10 -0.01 -0.04 2.15 1.98 3dl5A1 GLN 268 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 3dl5A1 GLN 268 HG2 -0.00 -0.03 -0.59 -0.04 2.40 1.74 3dl5A1 GLN 268 HG3 -0.00 -0.03 -0.12 -0.04 2.39 2.19 3dl5A1 GLN 268 HE21 0.12 -0.03 0.03 -0.04 6.97 7.04 3dl5A1 GLN 268 HE22 0.07 0.12 -0.16 -0.04 7.69 7.68 3dl5A1 MET 269 H 0.02 0.29 0.23 -0.55 8.47 8.47 3dl5A1 MET 269 HA -0.01 0.33 0.99 -0.75 4.52 5.08 3dl5A1 MET 269 HB2 0.09 0.01 0.07 -0.04 2.15 2.28 3dl5A1 MET 269 HB3 0.20 -0.03 -0.21 -0.04 2.03 1.95 3dl5A1 MET 269 HG2 0.05 -0.00 -0.05 -0.04 2.63 2.59 3dl5A1 MET 269 HG3 -0.01 0.00 -0.50 -0.04 2.56 2.01 3dl5A1 MET 269 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 3dl5A1 MET 270 H -0.15 0.54 0.38 -0.55 8.47 8.70 3dl5A1 MET 270 HA -0.15 0.17 0.81 -0.75 4.52 4.60 3dl5A1 MET 270 HB2 0.04 -0.06 0.02 -0.04 2.15 2.12 3dl5A1 MET 270 HB3 -0.28 -0.00 -0.09 -0.04 2.03 1.62 3dl5A1 MET 270 HG2 -0.00 0.31 -0.15 -0.04 2.63 2.75 3dl5A1 MET 270 HG3 0.02 -0.06 -0.36 -0.04 2.56 2.11 3dl5A1 MET 270 HE3 0.17 -0.02 -0.13 -0.04 2.10 2.07 3dl5A1 ARG 271 H -0.40 0.26 0.23 -0.55 8.46 7.99 3dl5A1 ARG 271 HA -0.23 0.26 1.10 -0.75 4.34 4.71 3dl5A1 ARG 271 HB2 -0.10 -0.01 -0.11 -0.04 1.90 1.64 3dl5A1 ARG 271 HB3 -0.04 0.00 0.10 -0.04 1.80 1.81 3dl5A1 ARG 271 HG2 -0.14 -0.02 -0.16 -0.04 1.67 1.31 3dl5A1 ARG 271 HG3 -0.11 0.02 0.01 -0.04 1.67 1.55 3dl5A1 ARG 271 HD2 0.04 0.01 -0.05 -0.04 3.22 3.17 3dl5A1 ARG 271 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.13 3dl5A1 PHE 272 H -0.10 0.70 0.41 -0.55 8.34 8.80 3dl5A1 PHE 272 HA -0.27 0.11 0.95 -0.75 4.62 4.64 3dl5A1 PHE 272 HB2 -0.19 -0.01 0.05 -0.04 3.15 2.95 3dl5A1 PHE 272 HB3 -0.23 0.06 0.04 -0.04 3.06 2.89 3dl5A1 PHE 272 HD2 -0.02 -0.01 -0.12 -0.04 7.28 7.09 3dl5A1 PHE 272 HE2 0.04 -0.03 -0.10 -0.04 7.38 7.25 3dl5A1 PHE 272 HZ 0.07 -0.06 -0.10 -0.04 7.32 7.19 3dl5A1 ASP 273 H -0.38 0.11 0.22 -0.55 8.40 7.80 3dl5A1 ASP 273 HA -0.22 0.14 0.88 -0.75 4.63 4.68 3dl5A1 ASP 273 HB2 -0.40 0.05 0.13 -0.04 2.71 2.45 3dl5A1 ASP 273 HB3 -0.17 -0.01 0.18 -0.04 2.70 2.65 3dl5A1 MET 274 H -0.07 0.42 0.34 -0.55 8.47 8.62 3dl5A1 MET 274 HA -0.07 0.40 0.94 -0.75 4.52 5.04 3dl5A1 MET 274 HB2 -0.01 0.17 -0.16 -0.04 2.15 2.10 3dl5A1 MET 274 HB3 -0.00 -0.02 0.13 -0.04 2.03 2.10 3dl5A1 MET 274 HG2 -0.15 0.05 -0.07 -0.04 2.63 2.43 3dl5A1 MET 274 HG3 -0.07 -0.10 -0.43 -0.04 2.56 1.92 3dl5A1 MET 274 HE3 0.03 -0.03 -0.32 -0.04 2.10 1.74 3dl5A1 ARG 275 H -0.03 -0.10 0.14 -0.55 8.46 7.91 3dl5A1 ARG 275 HA 0.02 0.30 0.81 -0.75 4.34 4.72 3dl5A1 ARG 275 HB2 0.01 -0.13 0.15 -0.04 1.90 1.88 3dl5A1 ARG 275 HB3 0.03 0.02 0.04 -0.04 1.80 1.85 3dl5A1 ARG 275 HG2 0.02 0.46 0.09 -0.04 1.67 2.20 3dl5A1 ARG 275 HG3 0.00 -0.09 0.05 -0.04 1.67 1.59 3dl5A1 ARG 275 HD2 0.04 -0.07 0.01 -0.04 3.22 3.17 3dl5A1 ARG 275 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 3dl5A1 GLU 276 H -0.02 -0.02 0.03 -0.55 8.60 8.04 3dl5A1 GLU 276 HA 0.02 0.24 0.93 -0.75 4.29 4.73 3dl5A1 GLU 276 HB2 -0.10 0.17 0.13 -0.04 2.09 2.24 3dl5A1 GLU 276 HB3 -0.02 -0.20 0.23 -0.04 1.99 1.96 3dl5A1 GLU 276 HG2 0.05 -0.09 -0.12 -0.04 2.34 2.14 3dl5A1 GLU 276 HG3 0.13 0.01 0.05 -0.04 2.34 2.49 3dl5A1 SER 277 H -0.01 0.14 -0.24 -0.55 8.46 7.80 3dl5A1 SER 277 HA 0.03 0.14 0.30 -0.75 4.49 4.21 3dl5A1 SER 277 HB2 0.14 0.13 0.03 -0.04 3.95 4.21 3dl5A1 SER 277 HB3 0.04 0.14 -0.29 -0.04 3.93 3.78 3dl5A1 PHE 278 H 0.07 0.62 0.12 -0.55 8.34 8.59 3dl5A1 PHE 278 HA -0.22 0.21 0.77 -0.75 4.62 4.63 3dl5A1 PHE 278 HB2 -0.17 -0.03 -0.13 -0.04 3.15 2.77 3dl5A1 PHE 278 HB3 -0.19 0.02 -0.18 -0.04 3.06 2.68 3dl5A1 PHE 278 HD2 -0.22 0.03 -0.16 -0.04 7.28 6.88 3dl5A1 PHE 278 HE2 -0.18 -0.05 -0.18 -0.04 7.38 6.93 3dl5A1 PHE 278 HZ -0.14 0.01 -0.05 -0.04 7.32 7.10 3dl5A1 PRO 279 HA -1.99 0.12 0.49 -0.51 4.44 2.55 3dl5A1 PRO 279 HB2 -1.17 -0.04 0.07 -0.04 2.28 1.10 3dl5A1 PRO 279 HB3 -0.78 0.01 0.01 -0.04 2.02 1.22 3dl5A1 PRO 279 HG2 -0.94 0.00 -0.06 -0.04 2.03 0.99 3dl5A1 PRO 279 HG3 -0.61 0.04 -0.03 -0.04 2.03 1.39 3dl5A1 PRO 279 HD2 -1.00 0.07 0.11 -0.04 3.68 2.82 3dl5A1 PRO 279 HD3 -0.48 0.33 0.11 -0.04 3.65 3.57 3dl5A1 LEU 280 H -0.49 0.58 0.10 -0.55 8.37 8.02 3dl5A1 LEU 280 HA -0.33 0.05 0.76 -0.75 4.35 4.08 3dl5A1 LEU 280 HB2 0.03 -0.04 -0.09 -0.04 1.64 1.50 3dl5A1 LEU 280 HB3 -0.24 0.06 0.12 -0.04 1.64 1.54 3dl5A1 LEU 280 HG -0.40 0.15 -0.10 -0.04 1.64 1.24 3dl5A1 LEU 280 HD13 -0.14 -0.04 -0.05 -0.04 0.93 0.66 3dl5A1 LEU 280 HD23 -0.91 -0.00 -0.02 -0.04 0.89 -0.08 3dl5A1 LEU 281 H -0.16 0.11 0.08 -0.55 8.37 7.86 3dl5A1 LEU 281 HA 0.22 -0.03 0.33 -0.75 4.35 4.12 3dl5A1 LEU 281 HB2 -0.08 0.05 0.08 -0.04 1.64 1.65 3dl5A1 LEU 281 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 3dl5A1 LEU 281 HG -0.31 0.01 0.10 -0.04 1.64 1.39 3dl5A1 LEU 281 HD13 -0.76 0.01 -0.02 -0.04 0.93 0.12 3dl5A1 LEU 281 HD23 -0.12 -0.00 -0.00 -0.04 0.89 0.73 3dl5A1 THR 282 H 0.12 0.05 0.21 -0.55 8.28 8.12 3dl5A1 THR 282 HA 0.19 0.22 0.82 -0.75 4.39 4.86 3dl5A1 THR 282 HB 0.11 0.06 0.02 -0.04 4.32 4.47 3dl5A1 THR 282 HG23 0.25 0.07 -0.13 -0.04 1.22 1.38 3dl5A1 THR 283 H 0.03 -0.02 0.02 -0.55 8.28 7.75 3dl5A1 THR 283 HA -0.06 0.19 0.44 -0.75 4.39 4.20 3dl5A1 THR 283 HB -0.14 0.15 0.11 -0.04 4.32 4.40 3dl5A1 THR 283 HG23 -0.15 -0.00 -0.12 -0.04 1.22 0.91 3dl5A1 LYS 284 H 0.05 0.22 -0.61 -0.55 8.42 7.52 3dl5A1 LYS 284 HA 0.03 0.28 0.26 -0.75 4.32 4.14 3dl5A1 LYS 284 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 3dl5A1 LYS 284 HB3 0.00 0.02 -0.31 -0.04 1.79 1.46 3dl5A1 LYS 284 HG2 -0.02 -0.12 -0.21 -0.04 1.46 1.07 3dl5A1 LYS 284 HG3 -0.03 0.09 -0.64 -0.04 1.46 0.84 3dl5A1 LYS 284 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 3dl5A1 LYS 284 HD3 0.02 0.00 -0.07 -0.04 1.68 1.59 3dl5A1 LYS 284 HE2 -0.03 -0.08 -0.07 -0.04 2.99 2.77 3dl5A1 LYS 284 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 3dl5A1 LYS 285 H -0.04 0.25 -0.23 -0.55 8.42 7.84 3dl5A1 LYS 285 HA -0.05 0.07 0.48 -0.75 4.32 4.06 3dl5A1 LYS 285 HB2 -0.11 0.13 -0.03 -0.04 1.87 1.82 3dl5A1 LYS 285 HB3 -0.13 -0.12 0.05 -0.04 1.79 1.54 3dl5A1 LYS 285 HG2 -0.40 -0.10 -0.10 -0.04 1.46 0.82 3dl5A1 LYS 285 HG3 -0.41 0.04 -0.54 -0.04 1.46 0.51 3dl5A1 LYS 285 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 3dl5A1 LYS 285 HD3 -0.07 0.06 -0.05 -0.04 1.68 1.57 3dl5A1 LYS 285 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 3dl5A1 LYS 285 HE3 0.02 -0.07 -0.09 -0.04 2.99 2.81 3dl5A1 VAL 286 H 0.19 0.23 0.22 -0.55 8.24 8.33 3dl5A1 VAL 286 HA -0.18 0.18 0.85 -0.75 4.13 4.23 3dl5A1 VAL 286 HB -0.02 0.06 0.08 -0.04 2.12 2.20 3dl5A1 VAL 286 HG13 -0.16 -0.04 -0.18 -0.04 0.97 0.55 3dl5A1 VAL 286 HG23 -0.04 0.07 -0.12 -0.04 0.95 0.81 3dl5A1 PHE 287 H -0.01 0.17 0.05 -0.55 8.34 7.99 3dl5A1 PHE 287 HA 0.02 0.18 0.14 -0.75 4.62 4.20 3dl5A1 PHE 287 HB2 0.08 0.03 0.18 -0.04 3.15 3.41 3dl5A1 PHE 287 HB3 0.01 -0.13 0.19 -0.04 3.06 3.09 3dl5A1 PHE 287 HD2 0.08 -0.02 -0.01 -0.04 7.28 7.29 3dl5A1 PHE 287 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 3dl5A1 PHE 287 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 3dl5A1 ILE 288 H 0.06 0.42 0.27 -0.55 8.25 8.45 3dl5A1 ILE 288 HA -0.13 0.03 -0.05 -0.75 4.18 3.28 3dl5A1 ILE 288 HB -0.05 0.10 0.05 -0.04 1.89 1.95 3dl5A1 ILE 288 HG12 0.24 -0.02 -0.12 -0.04 1.49 1.54 3dl5A1 ILE 288 HG13 0.04 -0.05 0.03 -0.04 1.21 1.18 3dl5A1 ILE 288 HG23 0.31 0.02 0.01 -0.04 0.93 1.23 3dl5A1 ILE 288 HD13 -0.14 0.03 -0.07 -0.04 0.88 0.66 3dl5A1 ARG 289 H -0.09 0.09 -0.39 -0.55 8.46 7.52 3dl5A1 ARG 289 HA -1.44 0.10 0.36 -0.75 4.34 2.61 3dl5A1 ARG 289 HB2 -0.44 0.04 0.08 -0.04 1.90 1.55 3dl5A1 ARG 289 HB3 -0.37 -0.01 0.08 -0.04 1.80 1.45 3dl5A1 ARG 289 HG2 -1.11 -0.04 -0.07 -0.04 1.67 0.41 3dl5A1 ARG 289 HG3 -3.24 0.02 0.03 -0.04 1.67 -1.56 3dl5A1 ARG 289 HD2 -0.21 0.03 -0.00 -0.04 3.22 2.99 3dl5A1 ARG 289 HD3 -0.27 -0.01 -0.02 -0.04 3.22 2.89 3dl5A1 SER 290 H -0.17 0.20 0.04 -0.55 8.46 7.98 3dl5A1 SER 290 HA -0.18 0.07 0.49 -0.75 4.49 4.12 3dl5A1 SER 290 HB2 0.07 0.12 0.16 -0.04 3.95 4.26 3dl5A1 SER 290 HB3 0.15 -0.04 -0.01 -0.04 3.93 3.98 3dl5A1 ILE 291 H -0.20 0.28 -0.41 -0.55 8.25 7.38 3dl5A1 ILE 291 HA -0.04 0.01 0.46 -0.75 4.18 3.87 3dl5A1 ILE 291 HB -0.17 0.26 0.08 -0.04 1.89 2.02 3dl5A1 ILE 291 HG12 -1.36 -0.01 0.00 -0.04 1.49 0.07 3dl5A1 ILE 291 HG13 -0.94 0.03 -0.10 -0.04 1.21 0.16 3dl5A1 ILE 291 HG23 -0.07 -0.00 -0.21 -0.04 0.93 0.60 3dl5A1 ILE 291 HD13 -0.48 -0.01 -0.12 -0.04 0.88 0.22 3dl5A1 PHE 292 H -0.02 0.60 0.03 -0.55 8.34 8.41 3dl5A1 PHE 292 HA -0.02 0.01 0.36 -0.75 4.62 4.23 3dl5A1 PHE 292 HB2 0.11 0.03 0.10 -0.04 3.15 3.34 3dl5A1 PHE 292 HB3 -0.32 0.09 0.21 -0.04 3.06 3.01 3dl5A1 PHE 292 HD2 0.03 0.02 -0.09 -0.04 7.28 7.20 3dl5A1 PHE 292 HE2 0.13 -0.06 -0.14 -0.04 7.38 7.27 3dl5A1 PHE 292 HZ 0.22 0.10 -0.73 -0.04 7.32 6.87 3dl5A1 GLU 293 H -0.17 0.70 -0.07 -0.55 8.60 8.52 3dl5A1 GLU 293 HA -0.32 0.03 0.37 -0.75 4.29 3.61 3dl5A1 GLU 293 HB2 -0.22 0.12 0.13 -0.04 2.09 2.08 3dl5A1 GLU 293 HB3 -0.22 -0.01 0.03 -0.04 1.99 1.75 3dl5A1 GLU 293 HG2 -0.18 0.07 0.03 -0.04 2.34 2.22 3dl5A1 GLU 293 HG3 -0.16 -0.02 0.01 -0.04 2.34 2.12 3dl5A1 GLU 294 H -0.16 0.54 -0.19 -0.55 8.60 8.24 3dl5A1 GLU 294 HA -0.20 0.00 0.41 -0.75 4.29 3.75 3dl5A1 GLU 294 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.05 3dl5A1 GLU 294 HB3 -0.05 0.16 0.15 -0.04 1.99 2.21 3dl5A1 GLU 294 HG2 -0.91 -0.01 -0.25 -0.04 2.34 1.12 3dl5A1 GLU 294 HG3 0.12 -0.05 -0.02 -0.04 2.34 2.34 3dl5A1 LEU 295 H -0.20 0.57 -0.16 -0.55 8.37 8.03 3dl5A1 LEU 295 HA -0.11 -0.02 0.39 -0.75 4.35 3.86 3dl5A1 LEU 295 HB2 -0.06 0.13 0.12 -0.04 1.64 1.78 3dl5A1 LEU 295 HB3 -0.16 0.08 0.07 -0.04 1.64 1.59 3dl5A1 LEU 295 HG 0.03 0.00 -0.02 -0.04 1.64 1.61 3dl5A1 LEU 295 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 3dl5A1 LEU 295 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.04 3dl5A1 ILE 296 H -0.40 0.63 -0.08 -0.55 8.25 7.85 3dl5A1 ILE 296 HA -0.07 0.04 0.43 -0.75 4.18 3.83 3dl5A1 ILE 296 HB -0.69 -0.00 0.04 -0.04 1.89 1.19 3dl5A1 ILE 296 HG12 0.04 0.15 -0.00 -0.04 1.49 1.63 3dl5A1 ILE 296 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.11 3dl5A1 ILE 296 HG23 -0.23 0.02 -0.03 -0.04 0.93 0.65 3dl5A1 ILE 296 HD13 0.10 -0.02 0.03 -0.04 0.88 0.94 3dl5A1 TRP 297 H -0.02 0.35 -0.44 -0.55 7.97 7.31 3dl5A1 TRP 297 HA -0.10 -0.00 0.39 -0.75 4.62 4.16 3dl5A1 TRP 297 HB2 -0.21 0.13 0.11 -0.04 3.23 3.21 3dl5A1 TRP 297 HB3 -0.44 0.25 0.21 -0.04 3.23 3.22 3dl5A1 TRP 297 HD1 -0.02 0.01 -0.05 -0.04 7.22 7.11 3dl5A1 TRP 297 HE1 -0.16 -0.08 -0.22 -0.04 10.20 9.70 3dl5A1 TRP 297 HE3 -0.79 0.12 -0.00 -0.04 7.59 6.88 3dl5A1 TRP 297 HZ2 -0.29 -0.13 -0.67 -0.04 7.44 6.31 3dl5A1 TRP 297 HZ3 -0.62 -0.04 -0.07 -0.04 7.13 6.36 3dl5A1 TRP 297 HH2 -0.98 -0.00 -0.11 -0.04 7.19 6.06 3dl5A1 PHE 298 H -0.22 0.48 -0.15 -0.55 8.34 7.90 3dl5A1 PHE 298 HA -0.65 -0.04 0.40 -0.75 4.62 3.57 3dl5A1 PHE 298 HB2 -0.54 0.17 0.13 -0.04 3.15 2.88 3dl5A1 PHE 298 HB3 -1.61 -0.03 -0.13 -0.04 3.06 1.25 3dl5A1 PHE 298 HD2 -0.52 -0.01 -0.03 -0.04 7.28 6.68 3dl5A1 PHE 298 HE2 0.01 -0.04 -0.07 -0.04 7.38 7.24 3dl5A1 PHE 298 HZ 0.44 -0.04 -0.06 -0.04 7.32 7.62 3dl5A1 ILE 299 H 0.08 0.59 -0.07 -0.55 8.25 8.30 3dl5A1 ILE 299 HA 0.39 -0.01 0.35 -0.75 4.18 4.15 3dl5A1 ILE 299 HB 0.10 0.12 0.10 -0.04 1.89 2.17 3dl5A1 ILE 299 HG12 0.38 -0.07 -0.00 -0.04 1.49 1.76 3dl5A1 ILE 299 HG13 0.27 0.25 0.11 -0.04 1.21 1.79 3dl5A1 ILE 299 HG23 0.14 -0.00 -0.22 -0.04 0.93 0.81 3dl5A1 ILE 299 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.80 3dl5A1 LYS 300 H 0.02 0.42 -0.42 -0.55 8.42 7.88 3dl5A1 LYS 300 HA 0.04 0.05 0.49 -0.75 4.32 4.15 3dl5A1 LYS 300 HB2 0.03 0.08 0.10 -0.04 1.87 2.04 3dl5A1 LYS 300 HB3 0.06 -0.08 0.11 -0.04 1.79 1.85 3dl5A1 LYS 300 HG2 0.06 -0.07 0.04 -0.04 1.46 1.45 3dl5A1 LYS 300 HG3 0.06 0.10 0.06 -0.04 1.46 1.64 3dl5A1 LYS 300 HD2 0.10 -0.01 -0.03 -0.04 1.69 1.71 3dl5A1 LYS 300 HD3 0.09 -0.08 0.01 -0.04 1.68 1.66 3dl5A1 LYS 300 HE2 0.07 -0.02 0.02 -0.04 2.99 3.02 3dl5A1 LYS 300 HE3 0.07 0.10 0.04 -0.04 2.99 3.16 3dl5A1 GLY 301 H -0.06 0.66 -0.51 -0.55 8.43 7.97 3dl5A1 GLY 301 HA2 -0.11 0.11 0.21 -0.51 4.01 3.70 3dl5A1 GLY 301 HA3 -0.03 0.03 0.34 -0.51 4.01 3.83 3dl5A1 ASP 302 H -0.27 0.39 -0.19 -0.55 8.40 7.78 3dl5A1 ASP 302 HA -0.08 0.11 0.56 -0.75 4.63 4.46 3dl5A1 ASP 302 HB2 0.00 0.09 0.00 -0.04 2.71 2.76 3dl5A1 ASP 302 HB3 -0.49 0.06 0.07 -0.04 2.70 2.30 3dl5A1 THR 303 H -0.11 0.18 0.17 -0.55 8.28 7.97 3dl5A1 THR 303 HA -0.60 0.20 0.84 -0.75 4.39 4.08 3dl5A1 THR 303 HB -0.25 0.03 0.20 -0.04 4.32 4.26 3dl5A1 THR 303 HG23 -0.23 0.04 -0.22 -0.04 1.22 0.77 3dl5A1 ASN 304 H 0.05 0.15 0.00 -0.55 8.53 8.18 3dl5A1 ASN 304 HA -0.03 0.19 0.92 -0.75 4.76 5.09 3dl5A1 ASN 304 HB2 -0.26 0.08 0.12 -0.04 2.88 2.77 3dl5A1 ASN 304 HB3 -0.80 0.01 0.23 -0.04 2.79 2.19 3dl5A1 ASN 304 HD21 0.10 0.05 -0.01 -0.04 7.03 7.13 3dl5A1 ASN 304 HD22 -0.09 0.07 -0.02 -0.04 7.74 7.66 3dl5A1 GLY 305 H 0.06 0.75 0.39 -0.55 8.43 9.08 3dl5A1 GLY 305 HA2 -0.21 0.01 0.30 -0.51 4.01 3.59 3dl5A1 GLY 305 HA3 -0.01 0.14 0.39 -0.51 4.01 4.02 3dl5A1 ASN 306 H -0.01 0.09 -0.48 -0.55 8.53 7.60 3dl5A1 ASN 306 HA 0.03 0.10 0.53 -0.75 4.76 4.67 3dl5A1 ASN 306 HB2 0.13 -0.01 0.05 -0.04 2.88 3.01 3dl5A1 ASN 306 HB3 0.11 0.03 -0.02 -0.04 2.79 2.87 3dl5A1 ASN 306 HD21 0.07 0.13 -0.02 -0.04 7.03 7.18 3dl5A1 ASN 306 HD22 0.10 -0.04 -0.01 -0.04 7.74 7.75 3dl5A1 HIS 307 H 0.10 0.25 -0.05 -0.55 8.41 8.17 3dl5A1 HIS 307 HA -0.02 0.05 0.32 -0.75 4.63 4.23 3dl5A1 HIS 307 HB2 0.07 0.12 0.07 -0.04 3.26 3.48 3dl5A1 HIS 307 HB3 0.04 0.04 0.02 -0.04 3.20 3.25 3dl5A1 HIS 307 HD2 0.07 -0.11 -0.02 -0.04 6.97 6.86 3dl5A1 HIS 307 HE1 0.11 0.06 0.02 -0.04 7.75 7.90 3dl5A1 LEU 308 H -0.26 0.16 -0.60 -0.55 8.37 7.12 3dl5A1 LEU 308 HA -0.31 0.11 0.51 -0.75 4.35 3.90 3dl5A1 LEU 308 HB2 -0.44 0.11 0.04 -0.04 1.64 1.31 3dl5A1 LEU 308 HB3 -0.39 0.02 -0.03 -0.04 1.64 1.19 3dl5A1 LEU 308 HG -1.68 0.01 -0.11 -0.04 1.64 -0.18 3dl5A1 LEU 308 HD13 -1.32 -0.02 -0.09 -0.04 0.93 -0.54 3dl5A1 LEU 308 HD23 -0.59 0.01 -0.17 -0.04 0.89 0.11 3dl5A1 ILE 309 H -0.11 0.28 -0.06 -0.55 8.25 7.81 3dl5A1 ILE 309 HA -0.21 0.04 0.31 -0.75 4.18 3.56 3dl5A1 ILE 309 HB 0.03 0.06 0.16 -0.04 1.89 2.10 3dl5A1 ILE 309 HG12 0.13 -0.08 0.00 -0.04 1.49 1.50 3dl5A1 ILE 309 HG13 -0.02 0.29 0.19 -0.04 1.21 1.63 3dl5A1 ILE 309 HG23 0.25 -0.02 -0.08 -0.04 0.93 1.04 3dl5A1 ILE 309 HD13 0.07 -0.04 -0.06 -0.04 0.88 0.82 3dl5A1 GLU 310 H -0.03 0.76 -0.09 -0.55 8.60 8.70 3dl5A1 GLU 310 HA -0.00 0.01 0.36 -0.75 4.29 3.90 3dl5A1 GLU 310 HB2 -0.01 0.08 0.04 -0.04 2.09 2.15 3dl5A1 GLU 310 HB3 -0.03 0.00 -0.06 -0.04 1.99 1.87 3dl5A1 GLU 310 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 3dl5A1 GLU 310 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 3dl5A1 LYS 311 H -0.13 0.21 -0.81 -0.55 8.42 7.14 3dl5A1 LYS 311 HA -0.09 0.14 0.72 -0.75 4.32 4.34 3dl5A1 LYS 311 HB2 -0.13 0.18 0.16 -0.04 1.87 2.03 3dl5A1 LYS 311 HB3 -0.17 -0.09 0.16 -0.04 1.79 1.65 3dl5A1 LYS 311 HG2 -0.06 -0.06 0.07 -0.04 1.46 1.37 3dl5A1 LYS 311 HG3 -0.05 0.03 -0.02 -0.04 1.46 1.38 3dl5A1 LYS 311 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.55 3dl5A1 LYS 311 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 3dl5A1 LYS 311 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.84 3dl5A1 LYS 311 HE3 -0.06 0.30 0.05 -0.04 2.99 3.23 3dl5A1 LYS 312 H -0.20 0.63 -0.47 -0.55 8.42 7.83 3dl5A1 LYS 312 HA -0.51 0.05 0.29 -0.75 4.32 3.39 3dl5A1 LYS 312 HB2 -0.16 0.15 -0.40 -0.04 1.87 1.42 3dl5A1 LYS 312 HB3 -0.21 -0.10 0.21 -0.04 1.79 1.66 3dl5A1 LYS 312 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 3dl5A1 LYS 312 HG3 -0.04 0.06 -0.07 -0.04 1.46 1.37 3dl5A1 LYS 312 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.59 3dl5A1 LYS 312 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 3dl5A1 LYS 312 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 3dl5A1 LYS 312 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 3dl5A1 VAL 313 H -0.44 0.71 -0.27 -0.55 8.24 7.69 3dl5A1 VAL 313 HA -0.40 0.07 0.85 -0.75 4.13 3.90 3dl5A1 VAL 313 HB -0.30 0.04 0.08 -0.04 2.12 1.90 3dl5A1 VAL 313 HG13 -0.17 -0.05 -0.05 -0.04 0.97 0.65 3dl5A1 VAL 313 HG23 -0.25 0.05 -0.07 -0.04 0.95 0.64 3dl5A1 TYR 314 H -0.24 0.21 0.06 -0.55 8.29 7.77 3dl5A1 TYR 314 HA -0.08 0.24 0.80 -0.75 4.56 4.77 3dl5A1 TYR 314 HB2 -0.10 0.04 -0.01 -0.04 3.06 2.95 3dl5A1 TYR 314 HB3 -0.07 -0.04 0.09 -0.04 2.98 2.92 3dl5A1 TYR 314 HD2 -0.08 -0.02 -0.08 -0.04 7.15 6.93 3dl5A1 TYR 314 HE2 -0.06 0.04 -0.03 -0.04 6.85 6.76 3dl5A1 ILE 315 H -0.11 0.15 -0.11 -0.55 8.25 7.63 3dl5A1 ILE 315 HA -0.21 0.07 0.29 -0.75 4.18 3.57 3dl5A1 ILE 315 HB -0.52 0.03 0.00 -0.04 1.89 1.37 3dl5A1 ILE 315 HG12 -0.09 -0.07 -0.10 -0.04 1.49 1.18 3dl5A1 ILE 315 HG13 -0.28 0.05 -0.23 -0.04 1.21 0.71 3dl5A1 ILE 315 HG23 -0.27 0.01 0.02 -0.04 0.93 0.64 3dl5A1 ILE 315 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.78 3dl5A1 TRP 316 H 0.06 0.10 -0.81 -0.55 7.97 6.77 3dl5A1 TRP 316 HA -0.05 0.15 0.39 -0.75 4.62 4.37 3dl5A1 TRP 316 HB2 -0.27 0.02 -0.05 -0.04 3.23 2.89 3dl5A1 TRP 316 HB3 -0.08 0.03 0.09 -0.04 3.23 3.23 3dl5A1 TRP 316 HD1 -0.34 -0.01 -0.11 -0.04 7.22 6.72 3dl5A1 TRP 316 HE1 0.31 0.02 -0.08 -0.04 10.20 10.40 3dl5A1 TRP 316 HE3 0.08 -0.04 -0.10 -0.04 7.59 7.48 3dl5A1 TRP 316 HZ2 0.66 -0.02 -0.05 -0.04 7.44 7.98 3dl5A1 TRP 316 HZ3 0.12 0.08 -0.10 -0.04 7.13 7.19 3dl5A1 TRP 316 HH2 0.30 0.05 -0.06 -0.04 7.19 7.43 3dl5A1 SER 317 H 0.03 0.53 -0.24 -0.55 8.46 8.23 3dl5A1 SER 317 HA 0.09 0.13 0.66 -0.75 4.49 4.62 3dl5A1 SER 317 HB2 0.03 0.15 0.13 -0.04 3.95 4.22 3dl5A1 SER 317 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 3dl5A1 GLY 318 H -0.06 0.20 0.00 -0.55 8.43 8.03 3dl5A1 GLY 318 HA2 -0.07 0.06 0.37 -0.51 4.01 3.86 3dl5A1 GLY 318 HA3 -0.13 0.08 0.28 -0.51 4.01 3.74 3dl5A1 ASN 319 H -0.05 0.11 -0.33 -0.55 8.53 7.70 3dl5A1 ASN 319 HA -0.80 0.20 0.72 -0.75 4.76 4.13 3dl5A1 ASN 319 HB2 0.16 -0.03 -0.04 -0.04 2.88 2.93 3dl5A1 ASN 319 HB3 -0.06 0.15 0.05 -0.04 2.79 2.90 3dl5A1 ASN 319 HD21 -0.30 -0.08 -0.04 -0.04 7.03 6.56 3dl5A1 ASN 319 HD22 -1.01 0.15 -0.03 -0.04 7.74 6.82 3dl5A1 GLY 320 H 0.09 0.38 -0.57 -0.55 8.43 7.78 3dl5A1 GLY 320 HA2 0.19 0.26 0.88 -0.51 4.01 4.83 3dl5A1 GLY 320 HA3 0.15 0.04 0.31 -0.51 4.01 4.00 3dl5A1 SER 321 H 0.11 0.24 0.00 -0.55 8.46 8.27 3dl5A1 SER 321 HA 0.07 0.07 0.55 -0.75 4.49 4.43 3dl5A1 SER 321 HB2 0.05 -0.08 0.14 -0.04 3.95 4.02 3dl5A1 SER 321 HB3 0.05 0.15 0.14 -0.04 3.93 4.23 3dl5A1 LYS 322 H 0.05 0.17 0.22 -0.55 8.42 8.30 3dl5A1 LYS 322 HA 0.04 0.18 0.38 -0.75 4.32 4.15 3dl5A1 LYS 322 HB2 0.03 -0.03 0.22 -0.04 1.87 2.04 3dl5A1 LYS 322 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 3dl5A1 LYS 322 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 3dl5A1 LYS 322 HG3 0.02 0.06 0.05 -0.04 1.46 1.54 3dl5A1 LYS 322 HD2 0.01 0.22 0.03 -0.04 1.69 1.91 3dl5A1 LYS 322 HD3 0.02 -0.14 0.13 -0.04 1.68 1.65 3dl5A1 LYS 322 HE2 0.01 -0.17 0.10 -0.04 2.99 2.88 3dl5A1 LYS 322 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 3dl5A1 GLU 323 H 0.06 0.02 -0.23 -0.55 8.60 7.90 3dl5A1 GLU 323 HA 0.03 0.12 0.43 -0.75 4.29 4.11 3dl5A1 GLU 323 HB2 0.07 -0.01 0.02 -0.04 2.09 2.12 3dl5A1 GLU 323 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 3dl5A1 GLU 323 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 3dl5A1 GLU 323 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 3dl5A1 TYR 324 H 0.18 0.07 -0.24 -0.55 8.29 7.75 3dl5A1 TYR 324 HA 0.02 0.08 0.44 -0.75 4.56 4.35 3dl5A1 TYR 324 HB2 0.03 0.01 0.12 -0.04 3.06 3.18 3dl5A1 TYR 324 HB3 0.04 0.00 0.03 -0.04 2.98 3.01 3dl5A1 TYR 324 HD2 0.04 0.01 -0.14 -0.04 7.15 7.02 3dl5A1 TYR 324 HE2 0.06 0.10 0.03 -0.04 6.85 6.99 3dl5A1 LEU 325 H 0.10 0.51 -0.15 -0.55 8.37 8.29 3dl5A1 LEU 325 HA -0.19 0.13 0.27 -0.75 4.35 3.81 3dl5A1 LEU 325 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 3dl5A1 LEU 325 HB3 -0.02 0.12 -0.18 -0.04 1.64 1.53 3dl5A1 LEU 325 HG 0.02 0.06 -0.03 -0.04 1.64 1.65 3dl5A1 LEU 325 HD13 0.21 0.02 -0.18 -0.04 0.93 0.94 3dl5A1 LEU 325 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3dl5A1 GLU 326 H -0.02 0.45 -0.39 -0.55 8.60 8.10 3dl5A1 GLU 326 HA -0.02 -0.17 0.31 -0.75 4.29 3.66 3dl5A1 GLU 326 HB2 0.00 0.06 0.16 -0.04 2.09 2.27 3dl5A1 GLU 326 HB3 -0.00 0.19 0.18 -0.04 1.99 2.31 3dl5A1 GLU 326 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 3dl5A1 GLU 326 HG3 -0.01 0.05 -0.22 -0.04 2.34 2.11 3dl5A1 ARG 327 H -0.06 0.44 -0.16 -0.55 8.46 8.12 3dl5A1 ARG 327 HA -0.04 -0.04 0.39 -0.75 4.34 3.89 3dl5A1 ARG 327 HB2 -0.02 0.03 0.20 -0.04 1.90 2.08 3dl5A1 ARG 327 HB3 -0.14 0.15 0.11 -0.04 1.80 1.87 3dl5A1 ARG 327 HG2 -0.02 0.01 0.05 -0.04 1.67 1.67 3dl5A1 ARG 327 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 3dl5A1 ARG 327 HD2 0.06 0.03 -0.01 -0.04 3.22 3.26 3dl5A1 ARG 327 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 3dl5A1 ILE 328 H -0.24 0.46 -0.39 -0.55 8.25 7.52 3dl5A1 ILE 328 HA -0.10 0.19 1.05 -0.75 4.18 4.57 3dl5A1 ILE 328 HB -0.13 0.00 0.17 -0.04 1.89 1.90 3dl5A1 ILE 328 HG12 -0.52 0.12 0.07 -0.04 1.49 1.12 3dl5A1 ILE 328 HG13 -0.18 -0.02 -0.15 -0.04 1.21 0.82 3dl5A1 ILE 328 HG23 -0.27 -0.01 -0.06 -0.04 0.93 0.55 3dl5A1 ILE 328 HD13 -0.27 -0.02 -0.01 -0.04 0.88 0.54 3dl5A1 GLY 329 H -0.06 0.51 -0.13 -0.55 8.43 8.20 3dl5A1 GLY 329 HA2 -0.03 -0.05 0.33 -0.51 4.01 3.75 3dl5A1 GLY 329 HA3 -0.04 0.09 0.49 -0.51 4.01 4.04 3dl5A1 LEU 330 H -0.03 0.47 -0.08 -0.55 8.37 8.18 3dl5A1 LEU 330 HA 0.22 0.17 0.56 -0.75 4.35 4.55 3dl5A1 LEU 330 HB2 -0.01 -0.02 -0.00 -0.04 1.64 1.57 3dl5A1 LEU 330 HB3 0.06 -0.11 0.17 -0.04 1.64 1.72 3dl5A1 LEU 330 HG 0.00 0.11 -0.74 -0.04 1.64 0.97 3dl5A1 LEU 330 HD13 -0.03 0.03 -0.20 -0.04 0.93 0.69 3dl5A1 LEU 330 HD23 0.10 0.02 0.04 -0.04 0.89 1.00 3dl5A1 GLY 331 H 0.03 0.21 -0.05 -0.55 8.43 8.08 3dl5A1 GLY 331 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 3dl5A1 GLY 331 HA3 0.03 0.04 0.33 -0.51 4.01 3.89 3dl5A1 HIS 332 H 0.14 0.18 -1.38 -0.55 8.41 6.80 3dl5A1 HIS 332 HA -0.01 0.15 0.47 -0.75 4.63 4.50 3dl5A1 HIS 332 HB2 -0.01 -0.01 -0.00 -0.04 3.26 3.20 3dl5A1 HIS 332 HB3 -0.02 -0.05 -0.18 -0.04 3.20 2.91 3dl5A1 HIS 332 HD2 -0.02 -0.05 -0.06 -0.04 6.97 6.80 3dl5A1 HIS 332 HE1 -0.02 0.08 0.00 -0.04 7.75 7.77 3dl5A1 ARG 333 H -0.20 0.41 0.06 -0.55 8.46 8.18 3dl5A1 ARG 333 HA -0.32 0.10 0.92 -0.75 4.34 4.29 3dl5A1 ARG 333 HB2 -0.45 -0.00 0.08 -0.04 1.90 1.49 3dl5A1 ARG 333 HB3 -0.14 0.08 0.09 -0.04 1.80 1.78 3dl5A1 ARG 333 HG2 -0.10 -0.03 0.11 -0.04 1.67 1.61 3dl5A1 ARG 333 HG3 -0.19 -0.05 0.14 -0.04 1.67 1.53 3dl5A1 ARG 333 HD2 -0.04 0.16 0.05 -0.04 3.22 3.35 3dl5A1 ARG 333 HD3 0.02 -0.22 -0.06 -0.04 3.22 2.93 3dl5A1 GLU 334 H -0.08 0.05 0.18 -0.55 8.60 8.21 3dl5A1 GLU 334 HA -0.01 0.04 0.40 -0.75 4.29 3.97 3dl5A1 GLU 334 HB2 0.03 0.01 0.17 -0.04 2.09 2.26 3dl5A1 GLU 334 HB3 0.00 -0.09 0.09 -0.04 1.99 1.95 3dl5A1 GLU 334 HG2 0.05 0.15 -0.02 -0.04 2.34 2.48 3dl5A1 GLU 334 HG3 0.05 -0.00 0.10 -0.04 2.34 2.44 3dl5A1 GLU 335 H 0.02 0.07 0.20 -0.55 8.60 8.34 3dl5A1 GLU 335 HA 0.03 0.15 0.41 -0.75 4.29 4.12 3dl5A1 GLU 335 HB2 0.03 -0.01 0.21 -0.04 2.09 2.28 3dl5A1 GLU 335 HB3 0.03 -0.02 0.14 -0.04 1.99 2.10 3dl5A1 GLU 335 HG2 0.04 0.08 -0.15 -0.04 2.34 2.28 3dl5A1 GLU 335 HG3 0.05 -0.03 0.24 -0.04 2.34 2.56 3dl5A1 ASN 336 H 0.06 0.68 0.32 -0.55 8.53 9.03 3dl5A1 ASN 336 HA 0.07 0.05 0.39 -0.75 4.76 4.51 3dl5A1 ASN 336 HB2 0.04 0.34 -0.12 -0.04 2.88 3.09 3dl5A1 ASN 336 HB3 0.03 -0.28 0.10 -0.04 2.79 2.60 3dl5A1 ASN 336 HD21 0.05 -0.01 -0.11 -0.04 7.03 6.91 3dl5A1 ASN 336 HD22 0.04 0.03 -0.17 -0.04 7.74 7.60 3dl5A1 ASP 337 H 0.01 0.55 -0.40 -0.55 8.40 8.01 3dl5A1 ASP 337 HA -0.02 0.02 1.01 -0.75 4.63 4.88 3dl5A1 ASP 337 HB2 -0.06 -0.07 0.08 -0.04 2.71 2.61 3dl5A1 ASP 337 HB3 -0.04 0.24 0.19 -0.04 2.70 3.05 3dl5A1 LEU 338 H -0.03 0.37 0.28 -0.55 8.37 8.45 3dl5A1 LEU 338 HA 0.00 0.12 -0.05 -0.75 4.35 3.68 3dl5A1 LEU 338 HB2 -0.10 0.15 0.19 -0.04 1.64 1.84 3dl5A1 LEU 338 HB3 -0.20 -0.06 0.09 -0.04 1.64 1.43 3dl5A1 LEU 338 HG 0.03 -0.01 -0.00 -0.04 1.64 1.61 3dl5A1 LEU 338 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.49 3dl5A1 LEU 338 HD23 0.14 0.02 -0.11 -0.04 0.89 0.89 3dl5A1 GLY 339 H -0.10 -0.09 -0.10 -0.55 8.43 7.60 3dl5A1 GLY 339 HA2 -0.43 0.05 0.26 -0.51 4.01 3.37 3dl5A1 GLY 339 HA3 -0.32 0.40 0.73 -0.51 4.01 4.31 3dl5A1 PRO 340 HA -1.16 0.03 0.24 -0.51 4.44 3.05 3dl5A1 PRO 340 HB2 -0.34 0.01 0.17 -0.04 2.28 2.07 3dl5A1 PRO 340 HB3 -1.29 0.01 0.05 -0.04 2.02 0.75 3dl5A1 PRO 340 HG2 -0.39 0.06 -0.02 -0.04 2.03 1.64 3dl5A1 PRO 340 HG3 -0.39 0.05 0.06 -0.04 2.03 1.70 3dl5A1 PRO 340 HD2 -0.45 0.28 -0.21 -0.04 3.68 3.26 3dl5A1 PRO 340 HD3 -0.86 0.10 0.07 -0.04 3.65 2.91 3dl5A1 ILE 341 H -0.43 0.48 0.15 -0.55 8.25 7.91 3dl5A1 ILE 341 HA -0.37 0.18 -0.03 -0.75 4.18 3.20 3dl5A1 ILE 341 HB -0.46 -0.12 0.14 -0.04 1.89 1.41 3dl5A1 ILE 341 HG12 -0.40 0.14 -0.02 -0.04 1.49 1.17 3dl5A1 ILE 341 HG13 -0.36 -0.17 -0.18 -0.04 1.21 0.45 3dl5A1 ILE 341 HG23 -0.27 0.04 -0.13 -0.04 0.93 0.53 3dl5A1 ILE 341 HD13 -0.49 0.01 -0.03 -0.04 0.88 0.33 3dl5A1 TYR 342 H -0.59 0.15 0.11 -0.55 8.29 7.40 3dl5A1 TYR 342 HA -0.26 0.09 0.14 -0.75 4.56 3.78 3dl5A1 TYR 342 HB2 -1.11 -0.07 0.11 -0.04 3.06 1.95 3dl5A1 TYR 342 HB3 -1.37 0.06 -0.07 -0.04 2.98 1.56 3dl5A1 TYR 342 HD2 -0.07 0.03 0.04 -0.04 7.15 7.10 3dl5A1 TYR 342 HE2 0.01 0.14 0.03 -0.04 6.85 6.98 3dl5A1 GLY 343 H -0.43 0.10 -0.08 -0.55 8.43 7.47 3dl5A1 GLY 343 HA2 -0.48 0.16 0.53 -0.51 4.01 3.71 3dl5A1 GLY 343 HA3 -0.40 0.13 0.20 -0.51 4.01 3.44 3dl5A1 PHE 344 H -0.11 0.25 -0.26 -0.55 8.34 7.66 3dl5A1 PHE 344 HA -0.04 0.11 0.34 -0.75 4.62 4.28 3dl5A1 PHE 344 HB2 -0.33 -0.09 -0.05 -0.04 3.15 2.65 3dl5A1 PHE 344 HB3 -0.29 0.18 -0.27 -0.04 3.06 2.64 3dl5A1 PHE 344 HD2 -0.23 0.03 -0.13 -0.04 7.28 6.91 3dl5A1 PHE 344 HE2 -1.00 0.07 -0.12 -0.04 7.38 6.28 3dl5A1 PHE 344 HZ -0.40 -0.04 -0.41 -0.04 7.32 6.44 3dl5A1 GLN 345 H 0.03 0.36 -0.30 -0.55 8.47 8.02 3dl5A1 GLN 345 HA 0.13 -0.06 0.29 -0.75 4.36 3.97 3dl5A1 GLN 345 HB2 0.23 0.02 0.07 -0.04 2.15 2.44 3dl5A1 GLN 345 HB3 0.45 0.01 0.08 -0.04 2.02 2.51 3dl5A1 GLN 345 HG2 -0.03 0.18 0.01 -0.04 2.40 2.51 3dl5A1 GLN 345 HG3 0.03 0.15 0.06 -0.04 2.39 2.59 3dl5A1 GLN 345 HE21 -0.06 -0.09 0.03 -0.04 6.97 6.80 3dl5A1 GLN 345 HE22 -0.08 0.60 0.12 -0.04 7.69 8.29 3dl5A1 TRP 346 H 0.26 0.48 -0.26 -0.55 7.97 7.90 3dl5A1 TRP 346 HA 0.02 0.01 0.48 -0.75 4.62 4.38 3dl5A1 TRP 346 HB2 -0.04 0.20 0.18 -0.04 3.23 3.53 3dl5A1 TRP 346 HB3 -0.02 -0.10 -0.01 -0.04 3.23 3.06 3dl5A1 TRP 346 HD1 0.08 -0.01 -0.11 -0.04 7.22 7.13 3dl5A1 TRP 346 HE1 0.18 -0.04 -0.17 -0.04 10.20 10.13 3dl5A1 TRP 346 HE3 0.03 0.06 -0.17 -0.04 7.59 7.47 3dl5A1 TRP 346 HZ2 0.04 -0.04 -0.13 -0.04 7.44 7.27 3dl5A1 TRP 346 HZ3 0.05 0.01 -0.09 -0.04 7.13 7.06 3dl5A1 TRP 346 HH2 -0.13 -0.02 -0.10 -0.04 7.19 6.90 3dl5A1 ARG 347 H -0.01 0.47 -0.05 -0.55 8.46 8.32 3dl5A1 ARG 347 HA -0.10 -0.04 1.06 -0.75 4.34 4.51 3dl5A1 ARG 347 HB2 -0.52 0.09 0.02 -0.04 1.90 1.45 3dl5A1 ARG 347 HB3 -0.41 -0.07 0.05 -0.04 1.80 1.33 3dl5A1 ARG 347 HG2 0.03 0.10 0.00 -0.04 1.67 1.77 3dl5A1 ARG 347 HG3 -0.05 0.08 -0.19 -0.04 1.67 1.47 3dl5A1 ARG 347 HD2 0.08 -0.08 -0.53 -0.04 3.22 2.66 3dl5A1 ARG 347 HD3 0.15 0.10 -0.03 -0.04 3.22 3.39 3dl5A1 HIS 348 H -0.24 0.70 0.05 -0.55 8.41 8.37 3dl5A1 HIS 348 HA -0.25 0.34 0.83 -0.75 4.63 4.80 3dl5A1 HIS 348 HB2 -1.62 -0.01 0.14 -0.04 3.26 1.73 3dl5A1 HIS 348 HB3 -1.22 -0.12 0.11 -0.04 3.20 1.93 3dl5A1 HIS 348 HD2 -0.14 0.06 -0.02 -0.04 6.97 6.83 3dl5A1 HIS 348 HE1 0.05 -0.17 -0.20 -0.04 7.75 7.38 3dl5A1 TYR 349 H 0.05 0.43 -0.03 -0.55 8.29 8.20 3dl5A1 TYR 349 HA -0.06 0.01 0.23 -0.75 4.56 3.99 3dl5A1 TYR 349 HB2 0.00 0.51 0.29 -0.04 3.06 3.82 3dl5A1 TYR 349 HB3 -0.01 -0.13 0.23 -0.04 2.98 3.03 3dl5A1 TYR 349 HD2 0.04 0.02 -0.12 -0.04 7.15 7.05 3dl5A1 TYR 349 HE2 0.05 -0.03 -0.22 -0.04 6.85 6.61 3dl5A1 ASN 350 H -0.54 0.14 0.19 -0.55 8.53 7.77 3dl5A1 ASN 350 HA -0.24 -0.01 0.35 -0.75 4.76 4.11 3dl5A1 ASN 350 HB2 0.14 0.02 -0.41 -0.04 2.88 2.59 3dl5A1 ASN 350 HB3 0.04 0.01 0.17 -0.04 2.79 2.97 3dl5A1 ASN 350 HD21 0.10 -0.03 0.01 -0.04 7.03 7.07 3dl5A1 ASN 350 HD22 0.16 0.03 -0.01 -0.04 7.74 7.88 3dl5A1 GLY 351 H -0.03 0.32 -0.61 -0.55 8.43 7.56 3dl5A1 GLY 351 HA2 0.08 -0.02 0.47 -0.51 4.01 4.03 3dl5A1 GLY 351 HA3 0.07 0.13 0.06 -0.51 4.01 3.76 3dl5A1 GLU 352 H 0.15 0.10 0.07 -0.55 8.60 8.37 3dl5A1 GLU 352 HA 0.08 0.11 0.63 -0.75 4.29 4.35 3dl5A1 GLU 352 HB2 0.06 0.01 0.07 -0.04 2.09 2.20 3dl5A1 GLU 352 HB3 0.10 -0.04 0.13 -0.04 1.99 2.14 3dl5A1 GLU 352 HG2 0.04 0.15 -0.20 -0.04 2.34 2.29 3dl5A1 GLU 352 HG3 0.03 -0.00 -0.00 -0.04 2.34 2.33 3dl5A1 TYR 353 H 0.04 0.17 0.12 -0.55 8.29 8.07 3dl5A1 TYR 353 HA -0.28 0.07 0.48 -0.75 4.56 4.09 3dl5A1 TYR 353 HB2 -0.70 0.04 0.03 -0.04 3.06 2.38 3dl5A1 TYR 353 HB3 -0.30 0.05 0.02 -0.04 2.98 2.71 3dl5A1 TYR 353 HD2 -1.04 0.10 -0.17 -0.04 7.15 6.00 3dl5A1 TYR 353 HE2 -0.31 0.05 -0.18 -0.04 6.85 6.36 3dl5A1 LYS 354 H -0.63 0.09 0.08 -0.55 8.42 7.40 3dl5A1 LYS 354 HA -0.13 0.20 0.80 -0.75 4.32 4.43 3dl5A1 LYS 354 HB2 -0.16 -0.18 0.20 -0.04 1.87 1.68 3dl5A1 LYS 354 HB3 -0.10 0.01 0.05 -0.04 1.79 1.70 3dl5A1 LYS 354 HG2 -0.02 0.11 -0.35 -0.04 1.46 1.17 3dl5A1 LYS 354 HG3 0.07 0.09 -0.17 -0.04 1.46 1.41 3dl5A1 LYS 354 HD2 -0.09 -0.06 -0.02 -0.04 1.69 1.49 3dl5A1 LYS 354 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.54 3dl5A1 LYS 354 HE2 0.02 0.00 -0.09 -0.04 2.99 2.89 3dl5A1 LYS 354 HE3 0.09 0.12 -0.04 -0.04 2.99 3.11 3dl5A1 THR 355 H -0.37 0.26 0.24 -0.55 8.28 7.87 3dl5A1 THR 355 HA -0.36 0.23 0.65 -0.75 4.39 4.15 3dl5A1 THR 355 HB -0.15 -0.12 0.20 -0.04 4.32 4.22 3dl5A1 THR 355 HG23 -0.10 0.04 -0.15 -0.04 1.22 0.97 3dl5A1 MET 356 H -0.23 0.16 0.16 -0.55 8.47 8.01 3dl5A1 MET 356 HA 0.05 0.18 0.51 -0.75 4.52 4.50 3dl5A1 MET 356 HB2 -0.16 0.00 0.00 -0.04 2.15 1.96 3dl5A1 MET 356 HB3 -0.05 0.01 0.02 -0.04 2.03 1.97 3dl5A1 MET 356 HG2 -0.39 -0.06 0.19 -0.04 2.63 2.34 3dl5A1 MET 356 HG3 -0.94 0.05 0.02 -0.04 2.56 1.65 3dl5A1 MET 356 HE3 -0.06 0.04 -0.09 -0.04 2.10 1.94 3dl5A1 HIS 357 H -0.39 0.00 -0.09 -0.55 8.41 7.40 3dl5A1 HIS 357 HA 0.00 0.12 0.40 -0.75 4.63 4.40 3dl5A1 HIS 357 HB2 -0.05 -0.00 0.00 -0.04 3.26 3.17 3dl5A1 HIS 357 HB3 -0.02 0.05 0.08 -0.04 3.20 3.26 3dl5A1 HIS 357 HD2 -0.03 0.02 0.04 -0.04 6.97 6.96 3dl5A1 HIS 357 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 3dl5A1 ASP 358 H -0.14 0.02 -0.47 -0.55 8.40 7.27 3dl5A1 ASP 358 HA -0.19 0.04 0.35 -0.75 4.63 4.08 3dl5A1 ASP 358 HB2 -0.80 0.07 -0.01 -0.04 2.71 1.93 3dl5A1 ASP 358 HB3 -0.55 0.07 0.01 -0.04 2.70 2.19 3dl5A1 ASP 359 H -0.28 0.13 0.15 -0.55 8.40 7.85 3dl5A1 ASP 359 HA -0.15 0.16 0.85 -0.75 4.63 4.73 3dl5A1 ASP 359 HB2 -0.07 0.05 0.10 -0.04 2.71 2.74 3dl5A1 ASP 359 HB3 -0.11 -0.00 0.23 -0.04 2.70 2.77 3dl5A1 TYR 360 H -0.06 0.23 0.10 -0.55 8.29 8.00 3dl5A1 TYR 360 HA -0.10 0.22 0.77 -0.75 4.56 4.70 3dl5A1 TYR 360 HB2 -0.80 0.04 0.04 -0.04 3.06 2.30 3dl5A1 TYR 360 HB3 -0.71 0.05 0.12 -0.04 2.98 2.40 3dl5A1 TYR 360 HD2 0.03 0.04 -0.06 -0.04 7.15 7.12 3dl5A1 TYR 360 HE2 -0.02 0.12 0.01 -0.04 6.85 6.92 3dl5A1 THR 361 H 0.03 0.03 -0.23 -0.55 8.28 7.56 3dl5A1 THR 361 HA 0.21 0.06 0.41 -0.75 4.39 4.32 3dl5A1 THR 361 HB 0.09 0.02 0.09 -0.04 4.32 4.47 3dl5A1 THR 361 HG23 0.03 -0.00 0.03 -0.04 1.22 1.23 3dl5A1 GLY 362 H 0.14 0.15 0.19 -0.55 8.43 8.36 3dl5A1 GLY 362 HA2 0.07 -0.03 0.37 -0.51 4.01 3.91 3dl5A1 GLY 362 HA3 0.06 0.09 0.59 -0.51 4.01 4.24 3dl5A1 VAL 363 H 0.13 0.52 -0.36 -0.55 8.24 7.98 3dl5A1 VAL 363 HA 0.08 0.14 0.98 -0.75 4.13 4.57 3dl5A1 VAL 363 HB 0.10 -0.02 0.00 -0.04 2.12 2.16 3dl5A1 VAL 363 HG13 0.14 0.02 -0.02 -0.04 0.97 1.07 3dl5A1 VAL 363 HG23 0.12 -0.02 -0.10 -0.04 0.95 0.90 3dl5A1 GLY 364 H 0.07 0.06 0.11 -0.55 8.43 8.12 3dl5A1 GLY 364 HA2 0.06 0.12 0.12 -0.51 4.01 3.79 3dl5A1 GLY 364 HA3 0.01 0.04 0.18 -0.51 4.01 3.72 3dl5A1 VAL 365 H 0.11 0.32 0.14 -0.55 8.24 8.26 3dl5A1 VAL 365 HA 0.03 0.16 0.83 -0.75 4.13 4.40 3dl5A1 VAL 365 HB 0.08 -0.02 0.12 -0.04 2.12 2.25 3dl5A1 VAL 365 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 3dl5A1 VAL 365 HG23 0.08 0.02 -0.07 -0.04 0.95 0.95 3dl5A1 ASP 366 H -0.00 0.17 0.08 -0.55 8.40 8.10 3dl5A1 ASP 366 HA -0.05 0.25 0.74 -0.75 4.63 4.81 3dl5A1 ASP 366 HB2 -0.03 0.13 0.14 -0.04 2.71 2.91 3dl5A1 ASP 366 HB3 -0.02 -0.09 0.27 -0.04 2.70 2.82 3dl5A1 GLN 367 H -0.01 0.58 0.24 -0.55 8.47 8.73 3dl5A1 GLN 367 HA -0.04 0.02 0.46 -0.75 4.36 4.05 3dl5A1 GLN 367 HB2 -0.05 0.11 0.32 -0.04 2.15 2.49 3dl5A1 GLN 367 HB3 -0.08 0.01 0.16 -0.04 2.02 2.07 3dl5A1 GLN 367 HG2 -0.10 -0.08 0.06 -0.04 2.40 2.24 3dl5A1 GLN 367 HG3 -0.03 0.22 0.17 -0.04 2.39 2.70 3dl5A1 GLN 367 HE21 -0.02 0.40 0.16 -0.04 6.97 7.48 3dl5A1 GLN 367 HE22 0.07 0.46 0.18 -0.04 7.69 8.36 3dl5A1 LEU 368 H -0.03 0.49 0.10 -0.55 8.37 8.39 3dl5A1 LEU 368 HA -0.13 0.05 0.38 -0.75 4.35 3.91 3dl5A1 LEU 368 HB2 0.02 0.05 0.07 -0.04 1.64 1.73 3dl5A1 LEU 368 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 3dl5A1 LEU 368 HG -0.01 -0.03 -0.14 -0.04 1.64 1.42 3dl5A1 LEU 368 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.72 3dl5A1 LEU 368 HD23 0.17 0.02 -0.02 -0.04 0.89 1.02 3dl5A1 ALA 369 H -0.03 0.12 -0.33 -0.55 8.40 7.62 3dl5A1 ALA 369 HA -0.02 0.04 0.43 -0.75 4.34 4.04 3dl5A1 ALA 369 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 3dl5A1 LYS 370 H -0.02 0.53 -0.04 -0.55 8.42 8.34 3dl5A1 LYS 370 HA -0.00 -0.01 0.39 -0.75 4.32 3.94 3dl5A1 LYS 370 HB2 -0.01 0.14 0.23 -0.04 1.87 2.18 3dl5A1 LYS 370 HB3 0.01 -0.04 0.05 -0.04 1.79 1.76 3dl5A1 LYS 370 HG2 -0.01 0.14 0.13 -0.04 1.46 1.68 3dl5A1 LYS 370 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.34 3dl5A1 LYS 370 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 3dl5A1 LYS 370 HD3 0.00 -0.03 0.03 -0.04 1.68 1.65 3dl5A1 LYS 370 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3dl5A1 LYS 370 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 3dl5A1 LEU 371 H -0.04 0.85 -0.09 -0.55 8.37 8.54 3dl5A1 LEU 371 HA 0.01 -0.02 0.35 -0.75 4.35 3.93 3dl5A1 LEU 371 HB2 -0.10 0.14 0.08 -0.04 1.64 1.72 3dl5A1 LEU 371 HB3 -0.15 0.07 0.14 -0.04 1.64 1.66 3dl5A1 LEU 371 HG -0.14 -0.01 -0.18 -0.04 1.64 1.26 3dl5A1 LEU 371 HD13 -0.56 -0.01 -0.15 -0.04 0.93 0.17 3dl5A1 LEU 371 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 3dl5A1 ILE 372 H -0.07 0.59 -0.05 -0.55 8.25 8.17 3dl5A1 ILE 372 HA -0.09 0.02 0.35 -0.75 4.18 3.71 3dl5A1 ILE 372 HB -0.04 0.08 0.17 -0.04 1.89 2.06 3dl5A1 ILE 372 HG12 -0.07 0.01 0.02 -0.04 1.49 1.42 3dl5A1 ILE 372 HG13 -0.09 0.05 0.09 -0.04 1.21 1.23 3dl5A1 ILE 372 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 3dl5A1 ILE 372 HD13 -0.02 -0.04 -0.02 -0.04 0.88 0.76 3dl5A1 GLU 373 H -0.02 0.51 -0.24 -0.55 8.60 8.31 3dl5A1 GLU 373 HA -0.01 0.06 0.54 -0.75 4.29 4.13 3dl5A1 GLU 373 HB2 -0.00 0.14 0.14 -0.04 2.09 2.33 3dl5A1 GLU 373 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 3dl5A1 GLU 373 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 3dl5A1 GLU 373 HG3 0.00 -0.04 0.09 -0.04 2.34 2.35 3dl5A1 THR 374 H 0.02 0.64 -0.04 -0.55 8.28 8.35 3dl5A1 THR 374 HA 0.09 -0.04 0.56 -0.75 4.39 4.25 3dl5A1 THR 374 HB 0.24 0.08 0.12 -0.04 4.32 4.72 3dl5A1 THR 374 HG23 0.31 0.02 -0.03 -0.04 1.22 1.47 3dl5A1 LEU 375 H -0.09 0.63 -0.03 -0.55 8.37 8.33 3dl5A1 LEU 375 HA -0.34 0.04 0.32 -0.75 4.35 3.61 3dl5A1 LEU 375 HB2 -0.09 0.09 0.07 -0.04 1.64 1.67 3dl5A1 LEU 375 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 3dl5A1 LEU 375 HG -0.42 0.10 0.01 -0.04 1.64 1.28 3dl5A1 LEU 375 HD13 -0.21 -0.03 -0.15 -0.04 0.93 0.50 3dl5A1 LEU 375 HD23 -0.66 -0.01 -0.08 -0.04 0.89 0.09 3dl5A1 LYS 376 H 0.01 0.18 -0.56 -0.55 8.42 7.49 3dl5A1 LYS 376 HA 0.04 0.18 0.66 -0.75 4.32 4.46 3dl5A1 LYS 376 HB2 -0.01 -0.00 0.20 -0.04 1.87 2.02 3dl5A1 LYS 376 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.67 3dl5A1 LYS 376 HG2 -0.13 0.11 0.07 -0.04 1.46 1.47 3dl5A1 LYS 376 HG3 -0.06 0.14 0.07 -0.04 1.46 1.57 3dl5A1 LYS 376 HD2 -0.06 -0.07 0.03 -0.04 1.69 1.55 3dl5A1 LYS 376 HD3 -0.09 0.11 0.09 -0.04 1.68 1.76 3dl5A1 LYS 376 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.85 3dl5A1 LYS 376 HE3 -0.03 -0.08 -0.00 -0.04 2.99 2.84 3dl5A1 ASN 377 H 0.03 0.56 0.12 -0.55 8.53 8.70 3dl5A1 ASN 377 HA 0.03 0.06 0.55 -0.75 4.76 4.65 3dl5A1 ASN 377 HB2 0.03 0.08 0.17 -0.04 2.88 3.12 3dl5A1 ASN 377 HB3 0.02 -0.09 0.09 -0.04 2.79 2.76 3dl5A1 ASN 377 HD21 0.00 -0.04 0.00 -0.04 7.03 6.96 3dl5A1 ASN 377 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 3dl5A1 ASN 378 H 0.09 0.51 -0.10 -0.55 8.53 8.49 3dl5A1 ASN 378 HA 0.05 0.12 0.75 -0.75 4.76 4.92 3dl5A1 ASN 378 HB2 0.04 -0.01 -0.11 -0.04 2.88 2.76 3dl5A1 ASN 378 HB3 0.06 -0.02 0.18 -0.04 2.79 2.97 3dl5A1 ASN 378 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.89 3dl5A1 ASN 378 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.68 3dl5A1 PRO 379 HA 0.20 0.19 0.37 -0.51 4.44 4.69 3dl5A1 PRO 379 HB2 -0.06 -0.03 0.02 -0.04 2.28 2.16 3dl5A1 PRO 379 HB3 0.10 0.33 0.08 -0.04 2.02 2.48 3dl5A1 PRO 379 HG2 0.01 -0.14 0.14 -0.04 2.03 1.99 3dl5A1 PRO 379 HG3 0.05 0.11 0.05 -0.04 2.03 2.21 3dl5A1 PRO 379 HD2 0.04 0.01 0.15 -0.04 3.68 3.83 3dl5A1 PRO 379 HD3 0.07 0.34 -0.25 -0.04 3.65 3.77 3dl5A1 LYS 380 H -0.00 0.14 0.08 -0.55 8.42 8.09 3dl5A1 LYS 380 HA -0.13 0.16 0.56 -0.75 4.32 4.16 3dl5A1 LYS 380 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.84 3dl5A1 LYS 380 HB3 -0.05 -0.04 0.15 -0.04 1.79 1.81 3dl5A1 LYS 380 HG2 -0.11 0.06 0.03 -0.04 1.46 1.40 3dl5A1 LYS 380 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 3dl5A1 LYS 380 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 3dl5A1 LYS 380 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 3dl5A1 LYS 380 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 3dl5A1 LYS 380 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.87 3dl5A1 ASP 381 H -0.01 0.11 -0.86 -0.55 8.40 7.09 3dl5A1 ASP 381 HA -0.09 0.00 0.50 -0.75 4.63 4.29 3dl5A1 ASP 381 HB2 -0.08 -0.02 -0.02 -0.04 2.71 2.55 3dl5A1 ASP 381 HB3 -0.31 0.33 -0.03 -0.04 2.70 2.65 3dl5A1 ARG 382 H -0.09 0.11 0.09 -0.55 8.46 8.02 3dl5A1 ARG 382 HA -0.03 0.24 0.68 -0.75 4.34 4.48 3dl5A1 ARG 382 HB2 -0.02 -0.03 0.13 -0.04 1.90 1.94 3dl5A1 ARG 382 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 3dl5A1 ARG 382 HG2 0.04 0.09 -0.07 -0.04 1.67 1.68 3dl5A1 ARG 382 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 3dl5A1 ARG 382 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 3dl5A1 ARG 382 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 3dl5A1 ARG 383 H -0.31 0.23 -0.48 -0.55 8.46 7.35 3dl5A1 ARG 383 HA -0.04 0.19 0.80 -0.75 4.34 4.54 3dl5A1 ARG 383 HB2 -0.10 0.02 -0.01 -0.04 1.90 1.77 3dl5A1 ARG 383 HB3 -0.04 0.00 0.15 -0.04 1.80 1.87 3dl5A1 ARG 383 HG2 -0.04 0.12 -0.17 -0.04 1.67 1.54 3dl5A1 ARG 383 HG3 -0.07 -0.16 -0.36 -0.04 1.67 1.04 3dl5A1 ARG 383 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 3dl5A1 ARG 383 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 3dl5A1 HIS 384 H -0.07 0.22 -0.06 -0.55 8.41 7.96 3dl5A1 HIS 384 HA 0.05 0.13 0.64 -0.75 4.63 4.69 3dl5A1 HIS 384 HB2 0.14 0.18 0.37 -0.04 3.26 3.91 3dl5A1 HIS 384 HB3 0.17 -0.06 0.17 -0.04 3.20 3.44 3dl5A1 HIS 384 HD2 0.02 -0.03 -0.07 -0.04 6.97 6.85 3dl5A1 HIS 384 HE1 -0.02 0.08 0.28 -0.04 7.75 8.05 3dl5A1 ILE 385 H 0.09 0.43 0.13 -0.55 8.25 8.35 3dl5A1 ILE 385 HA 0.10 0.28 0.95 -0.75 4.18 4.76 3dl5A1 ILE 385 HB 0.01 0.02 0.01 -0.04 1.89 1.90 3dl5A1 ILE 385 HG12 0.03 -0.11 -0.44 -0.04 1.49 0.93 3dl5A1 ILE 385 HG13 0.00 0.00 -0.10 -0.04 1.21 1.08 3dl5A1 ILE 385 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 3dl5A1 ILE 385 HD13 0.02 0.02 -0.19 -0.04 0.88 0.69 3dl5A1 LEU 386 H 0.05 0.63 0.34 -0.55 8.37 8.84 3dl5A1 LEU 386 HA -0.06 0.13 0.83 -0.75 4.35 4.50 3dl5A1 LEU 386 HB2 0.02 0.06 -0.16 -0.04 1.64 1.52 3dl5A1 LEU 386 HB3 0.06 -0.07 0.13 -0.04 1.64 1.72 3dl5A1 LEU 386 HG -0.43 -0.02 -0.25 -0.04 1.64 0.90 3dl5A1 LEU 386 HD13 -0.37 0.00 0.02 -0.04 0.93 0.54 3dl5A1 LEU 386 HD23 -1.09 -0.01 -0.10 -0.04 0.89 -0.35 3dl5A1 THR 387 H -0.03 0.25 0.15 -0.55 8.28 8.10 3dl5A1 THR 387 HA 0.15 0.23 1.18 -0.75 4.39 5.19 3dl5A1 THR 387 HB 0.05 -0.01 0.01 -0.04 4.32 4.32 3dl5A1 THR 387 HG23 -0.12 0.01 -0.06 -0.04 1.22 1.01 3dl5A1 ALA 388 H 0.31 0.58 0.36 -0.55 8.40 9.10 3dl5A1 ALA 388 HA 0.34 0.18 0.83 -0.75 4.34 4.93 3dl5A1 ALA 388 HB3 0.35 -0.01 0.02 -0.04 1.41 1.73 3dl5A1 TRP 389 H 0.41 0.12 0.19 -0.55 7.97 8.15 3dl5A1 TRP 389 HA 0.08 0.09 0.66 -0.75 4.62 4.70 3dl5A1 TRP 389 HB2 0.11 -0.00 0.12 -0.04 3.23 3.42 3dl5A1 TRP 389 HB3 0.10 0.01 0.21 -0.04 3.23 3.50 3dl5A1 TRP 389 HD1 0.07 -0.01 -0.13 -0.04 7.22 7.11 3dl5A1 TRP 389 HE1 0.04 0.00 -0.05 -0.04 10.20 10.16 3dl5A1 TRP 389 HE3 0.08 -0.00 -0.03 -0.04 7.59 7.60 3dl5A1 TRP 389 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.42 3dl5A1 TRP 389 HZ3 0.07 0.16 -0.06 -0.04 7.13 7.26 3dl5A1 TRP 389 HH2 0.05 0.01 -0.03 -0.04 7.19 7.18 3dl5A1 ASN 390 H -0.36 0.26 0.16 -0.55 8.53 8.04 3dl5A1 ASN 390 HA 0.11 0.26 0.91 -0.75 4.76 5.28 3dl5A1 ASN 390 HB2 -0.14 0.10 -0.11 -0.04 2.88 2.69 3dl5A1 ASN 390 HB3 -0.25 -0.04 0.21 -0.04 2.79 2.67 3dl5A1 ASN 390 HD21 -0.59 0.06 0.05 -0.04 7.03 6.50 3dl5A1 ASN 390 HD22 -1.35 -0.03 0.04 -0.04 7.74 6.36 3dl5A1 PRO 391 HA -0.16 0.05 0.40 -0.51 4.44 4.22 3dl5A1 PRO 391 HB2 0.04 0.04 0.04 -0.04 2.28 2.36 3dl5A1 PRO 391 HB3 0.08 0.06 0.10 -0.04 2.02 2.21 3dl5A1 PRO 391 HG2 0.18 0.07 0.07 -0.04 2.03 2.31 3dl5A1 PRO 391 HG3 0.33 0.04 0.05 -0.04 2.03 2.40 3dl5A1 PRO 391 HD2 0.10 0.10 0.18 -0.04 3.68 4.03 3dl5A1 PRO 391 HD3 0.22 0.31 0.07 -0.04 3.65 4.21 3dl5A1 SER 392 H -0.07 0.07 -0.41 -0.55 8.46 7.50 3dl5A1 SER 392 HA -0.06 0.14 0.51 -0.75 4.49 4.32 3dl5A1 SER 392 HB2 -0.08 -0.03 0.04 -0.04 3.95 3.84 3dl5A1 SER 392 HB3 -0.06 0.05 0.06 -0.04 3.93 3.95 3dl5A1 ALA 393 H -0.20 0.54 -0.08 -0.55 8.40 8.11 3dl5A1 ALA 393 HA -0.14 0.23 1.01 -0.75 4.34 4.68 3dl5A1 ALA 393 HB3 -0.21 0.01 0.07 -0.04 1.41 1.24 3dl5A1 LEU 394 H -0.26 0.28 -0.02 -0.55 8.37 7.83 3dl5A1 LEU 394 HA -0.31 0.01 0.33 -0.75 4.35 3.62 3dl5A1 LEU 394 HB2 -0.19 0.06 0.11 -0.04 1.64 1.57 3dl5A1 LEU 394 HB3 -0.24 0.03 -0.01 -0.04 1.64 1.38 3dl5A1 LEU 394 HG -0.51 0.07 -0.05 -0.04 1.64 1.11 3dl5A1 LEU 394 HD13 -0.30 0.01 -0.00 -0.04 0.93 0.59 3dl5A1 LEU 394 HD23 -1.16 -0.02 0.01 -0.04 0.89 -0.32 3dl5A1 SER 395 H -0.11 0.11 -0.26 -0.55 8.46 7.65 3dl5A1 SER 395 HA -0.07 0.10 0.36 -0.75 4.49 4.12 3dl5A1 SER 395 HB2 -0.05 0.06 0.05 -0.04 3.95 3.97 3dl5A1 SER 395 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.86 3dl5A1 GLN 396 H -0.12 0.39 -0.30 -0.55 8.47 7.89 3dl5A1 GLN 396 HA -0.04 0.15 0.63 -0.75 4.36 4.34 3dl5A1 GLN 396 HB2 -0.16 0.06 0.09 -0.04 2.15 2.09 3dl5A1 GLN 396 HB3 -0.06 -0.09 0.11 -0.04 2.02 1.94 3dl5A1 GLN 396 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.35 3dl5A1 GLN 396 HG3 -0.07 -0.04 -0.00 -0.04 2.39 2.24 3dl5A1 GLN 396 HE21 -0.00 0.01 0.05 -0.04 6.97 6.99 3dl5A1 GLN 396 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3dl5A1 MET 397 H -0.15 0.42 -0.28 -0.55 8.47 7.92 3dl5A1 MET 397 HA -0.19 0.04 0.65 -0.75 4.52 4.27 3dl5A1 MET 397 HB2 -0.16 0.10 -0.11 -0.04 2.15 1.94 3dl5A1 MET 397 HB3 -0.17 0.00 -0.13 -0.04 2.03 1.69 3dl5A1 MET 397 HG2 -0.30 -0.10 -0.41 -0.04 2.63 1.78 3dl5A1 MET 397 HG3 -0.25 0.17 -0.19 -0.04 2.56 2.24 3dl5A1 MET 397 HE3 -0.28 0.01 -0.09 -0.04 2.10 1.70 3dl5A1 ALA 398 H -0.05 0.59 0.32 -0.55 8.40 8.71 3dl5A1 ALA 398 HA 0.11 0.04 0.34 -0.75 4.34 4.09 3dl5A1 ALA 398 HB3 0.20 0.01 0.17 -0.04 1.41 1.75 3dl5A1 LEU 399 H 0.06 0.10 -0.46 -0.55 8.37 7.52 3dl5A1 LEU 399 HA 0.15 0.18 0.57 -0.75 4.35 4.50 3dl5A1 LEU 399 HB2 0.30 -0.00 -0.38 -0.04 1.64 1.52 3dl5A1 LEU 399 HB3 0.33 -0.12 -0.08 -0.04 1.64 1.73 3dl5A1 LEU 399 HG 0.18 0.12 -0.06 -0.04 1.64 1.84 3dl5A1 LEU 399 HD13 0.17 0.01 0.05 -0.04 0.93 1.12 3dl5A1 LEU 399 HD23 0.12 -0.05 -0.06 -0.04 0.89 0.85 3dl5A1 PRO 400 HA -0.18 0.11 0.51 -0.51 4.44 4.37 3dl5A1 PRO 400 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 3dl5A1 PRO 400 HB3 -0.14 0.04 0.08 -0.04 2.02 1.96 3dl5A1 PRO 400 HG2 0.18 -0.04 -0.02 -0.04 2.03 2.11 3dl5A1 PRO 400 HG3 0.13 0.04 0.02 -0.04 2.03 2.17 3dl5A1 PRO 400 HD2 0.12 0.04 0.16 -0.04 3.68 3.96 3dl5A1 PRO 400 HD3 0.05 0.25 0.06 -0.04 3.65 3.97 3dl5A1 PRO 401 HA -0.28 -0.04 0.32 -0.51 4.44 3.92 3dl5A1 PRO 401 HB2 0.27 -0.02 -0.24 -0.04 2.28 2.25 3dl5A1 PRO 401 HB3 -0.28 0.02 0.02 -0.04 2.02 1.75 3dl5A1 PRO 401 HG2 0.10 -0.06 -0.02 -0.04 2.03 2.01 3dl5A1 PRO 401 HG3 -0.15 0.31 -0.00 -0.04 2.03 2.14 3dl5A1 PRO 401 HD2 -0.43 0.07 0.21 -0.04 3.68 3.48 3dl5A1 PRO 401 HD3 -0.32 0.19 0.17 -0.04 3.65 3.65 3dl5A1 CYS 402 H 0.47 0.05 0.16 -0.55 8.50 8.63 3dl5A1 CYS 402 HA 0.28 0.13 0.76 -0.75 4.58 4.99 3dl5A1 CYS 402 HB2 0.37 -0.09 0.16 -0.04 2.97 3.37 3dl5A1 CYS 402 HB3 0.25 0.12 0.06 -0.04 2.97 3.36 3dl5A1 HIS 403 H 0.28 0.06 0.10 -0.55 8.41 8.30 3dl5A1 HIS 403 HA 0.16 0.18 0.95 -0.75 4.63 5.16 3dl5A1 HIS 403 HB2 0.18 0.06 -0.05 -0.04 3.26 3.41 3dl5A1 HIS 403 HB3 0.19 -0.01 0.04 -0.04 3.20 3.38 3dl5A1 HIS 403 HD2 0.10 -0.03 0.05 -0.04 6.97 7.04 3dl5A1 HIS 403 HE1 -1.04 0.02 -0.05 -0.04 7.75 6.63 3dl5A1 VAL 404 H 0.23 0.30 0.28 -0.55 8.24 8.51 3dl5A1 VAL 404 HA 0.36 0.08 -0.05 -0.75 4.13 3.76 3dl5A1 VAL 404 HB 0.25 0.06 0.05 -0.04 2.12 2.45 3dl5A1 VAL 404 HG13 0.21 -0.02 -0.14 -0.04 0.97 0.98 3dl5A1 VAL 404 HG23 0.41 -0.04 -0.36 -0.04 0.95 0.93 3dl5A1 LEU 405 H 0.19 0.18 0.28 -0.55 8.37 8.47 3dl5A1 LEU 405 HA 0.14 0.38 0.79 -0.75 4.35 4.91 3dl5A1 LEU 405 HB2 0.13 0.04 -0.06 -0.04 1.64 1.71 3dl5A1 LEU 405 HB3 0.10 -0.06 0.06 -0.04 1.64 1.69 3dl5A1 LEU 405 HG 0.05 0.12 -0.04 -0.04 1.64 1.73 3dl5A1 LEU 405 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3dl5A1 LEU 405 HD23 0.01 -0.00 -0.29 -0.04 0.89 0.57 3dl5A1 SER 406 H 0.04 0.73 0.45 -0.55 8.46 9.14 3dl5A1 SER 406 HA -0.11 0.24 1.20 -0.75 4.49 5.07 3dl5A1 SER 406 HB2 -0.34 0.12 0.13 -0.04 3.95 3.82 3dl5A1 SER 406 HB3 -0.20 -0.14 -0.05 -0.04 3.93 3.51 3dl5A1 GLN 407 H -0.27 0.53 0.45 -0.55 8.47 8.64 3dl5A1 GLN 407 HA -0.04 0.42 1.08 -0.75 4.36 5.06 3dl5A1 GLN 407 HB2 -0.01 -0.04 -0.16 -0.04 2.15 1.90 3dl5A1 GLN 407 HB3 -0.03 -0.07 0.01 -0.04 2.02 1.89 3dl5A1 GLN 407 HG2 0.09 0.07 -0.19 -0.04 2.40 2.33 3dl5A1 GLN 407 HG3 0.08 0.02 -0.12 -0.04 2.39 2.33 3dl5A1 GLN 407 HE21 0.04 -0.00 -0.08 -0.04 6.97 6.88 3dl5A1 GLN 407 HE22 0.07 -0.01 -0.17 -0.04 7.69 7.54 3dl5A1 TYR 408 H 0.22 0.36 0.30 -0.55 8.29 8.62 3dl5A1 TYR 408 HA 0.10 0.30 1.00 -0.75 4.56 5.20 3dl5A1 TYR 408 HB2 0.05 0.01 0.07 -0.04 3.06 3.15 3dl5A1 TYR 408 HB3 0.01 0.01 -0.03 -0.04 2.98 2.93 3dl5A1 TYR 408 HD2 0.03 0.15 -0.14 -0.04 7.15 7.15 3dl5A1 TYR 408 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.61 3dl5A1 TYR 409 H 0.24 0.37 0.26 -0.55 8.29 8.61 3dl5A1 TYR 409 HA 0.12 0.24 0.89 -0.75 4.56 5.06 3dl5A1 TYR 409 HB2 0.05 -0.00 -0.30 -0.04 3.06 2.77 3dl5A1 TYR 409 HB3 0.03 -0.11 0.07 -0.04 2.98 2.93 3dl5A1 TYR 409 HD2 0.02 -0.04 -0.17 -0.04 7.15 6.92 3dl5A1 TYR 409 HE2 0.00 -0.06 -0.08 -0.04 6.85 6.67 3dl5A1 VAL 410 H -0.30 0.36 0.21 -0.55 8.24 7.96 3dl5A1 VAL 410 HA -0.28 0.28 0.83 -0.75 4.13 4.20 3dl5A1 VAL 410 HB -0.29 -0.05 0.07 -0.04 2.12 1.81 3dl5A1 VAL 410 HG13 -0.80 0.05 -0.08 -0.04 0.97 0.10 3dl5A1 VAL 410 HG23 -0.25 0.05 0.05 -0.04 0.95 0.75 3dl5A1 THR 411 H -0.11 0.55 0.34 -0.55 8.28 8.50 3dl5A1 THR 411 HA -0.04 0.13 0.51 -0.75 4.39 4.23 3dl5A1 THR 411 HB 0.07 -0.07 0.17 -0.04 4.32 4.45 3dl5A1 THR 411 HG23 0.16 0.08 0.01 -0.04 1.22 1.42 3dl5A1 ASN 412 H 0.01 0.16 0.19 -0.55 8.53 8.35 3dl5A1 ASN 412 HA -0.03 0.17 0.47 -0.75 4.76 4.62 3dl5A1 ASN 412 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 3dl5A1 ASN 412 HB3 0.01 0.05 0.09 -0.04 2.79 2.89 3dl5A1 ASN 412 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 3dl5A1 ASN 412 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 3dl5A1 ASP 413 H 0.01 -0.07 -0.27 -0.55 8.40 7.52 3dl5A1 ASP 413 HA 0.02 0.11 0.35 -0.75 4.63 4.35 3dl5A1 ASP 413 HB2 0.03 -0.10 0.06 -0.04 2.71 2.66 3dl5A1 ASP 413 HB3 0.03 -0.00 -0.15 -0.04 2.70 2.53 3dl5A1 ASN 414 H -0.05 0.37 -0.68 -0.55 8.53 7.63 3dl5A1 ASN 414 HA -0.12 0.15 0.25 -0.75 4.76 4.28 3dl5A1 ASN 414 HB2 0.06 0.18 -0.13 -0.04 2.88 2.95 3dl5A1 ASN 414 HB3 0.14 -0.02 0.33 -0.04 2.79 3.20 3dl5A1 ASN 414 HD21 0.07 -0.04 0.00 -0.04 7.03 7.02 3dl5A1 ASN 414 HD22 0.06 -0.03 -0.06 -0.04 7.74 7.67 3dl5A1 CYS 415 H -0.05 -0.10 -0.00 -0.55 8.50 7.80 3dl5A1 CYS 415 HA 0.06 0.30 0.87 -0.75 4.58 5.05 3dl5A1 CYS 415 HB2 0.03 -0.20 -0.08 -0.04 2.97 2.68 3dl5A1 CYS 415 HB3 0.04 0.08 -0.43 -0.04 2.97 2.62 3dl5A1 LEU 416 H 0.07 0.62 0.23 -0.55 8.37 8.75 3dl5A1 LEU 416 HA -0.00 0.29 1.01 -0.75 4.35 4.89 3dl5A1 LEU 416 HB2 0.14 0.04 -0.10 -0.04 1.64 1.68 3dl5A1 LEU 416 HB3 0.12 -0.03 0.09 -0.04 1.64 1.78 3dl5A1 LEU 416 HG 0.18 -0.01 -0.23 -0.04 1.64 1.54 3dl5A1 LEU 416 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 3dl5A1 LEU 416 HD23 0.08 0.05 -0.19 -0.04 0.89 0.78 3dl5A1 SER 417 H 0.15 0.74 0.40 -0.55 8.46 9.20 3dl5A1 SER 417 HA 0.07 0.13 1.09 -0.75 4.49 5.03 3dl5A1 SER 417 HB2 0.16 0.06 0.15 -0.04 3.95 4.28 3dl5A1 SER 417 HB3 0.03 0.10 0.13 -0.04 3.93 4.15 3dl5A1 CYS 418 H 0.02 0.67 0.50 -0.55 8.50 9.15 3dl5A1 CYS 418 HA -0.10 0.33 1.15 -0.75 4.58 5.20 3dl5A1 CYS 418 HB2 0.19 0.04 -0.10 -0.04 2.97 3.05 3dl5A1 CYS 418 HB3 0.06 -0.03 0.09 -0.04 2.97 3.05 3dl5A1 ASN 419 H -0.23 0.68 0.43 -0.55 8.53 8.86 3dl5A1 ASN 419 HA -0.14 0.28 1.06 -0.75 4.76 5.21 3dl5A1 ASN 419 HB2 -0.01 0.00 0.16 -0.04 2.88 3.00 3dl5A1 ASN 419 HB3 0.20 -0.01 -0.02 -0.04 2.79 2.92 3dl5A1 ASN 419 HD21 0.09 -0.00 -0.09 -0.04 7.03 6.99 3dl5A1 ASN 419 HD22 0.11 -0.01 -0.08 -0.04 7.74 7.72 3dl5A1 LEU 420 H -0.20 0.56 0.40 -0.55 8.37 8.59 3dl5A1 LEU 420 HA -0.13 0.23 1.11 -0.75 4.35 4.80 3dl5A1 LEU 420 HB2 -0.55 0.02 -0.10 -0.04 1.64 0.97 3dl5A1 LEU 420 HB3 -0.27 -0.00 0.06 -0.04 1.64 1.39 3dl5A1 LEU 420 HG -0.15 0.04 -0.61 -0.04 1.64 0.87 3dl5A1 LEU 420 HD13 -0.49 -0.01 -0.12 -0.04 0.93 0.27 3dl5A1 LEU 420 HD23 -0.36 -0.02 -0.16 -0.04 0.89 0.30 3dl5A1 TYR 421 H 0.12 0.65 0.39 -0.55 8.29 8.91 3dl5A1 TYR 421 HA 0.11 0.30 0.99 -0.75 4.56 5.21 3dl5A1 TYR 421 HB2 0.06 0.01 0.06 -0.04 3.06 3.16 3dl5A1 TYR 421 HB3 0.03 -0.04 0.20 -0.04 2.98 3.12 3dl5A1 TYR 421 HD2 0.02 -0.05 -0.11 -0.04 7.15 6.97 3dl5A1 TYR 421 HE2 -0.07 0.00 -0.14 -0.04 6.85 6.60 3dl5A1 GLN 422 H -0.54 0.71 0.29 -0.55 8.47 8.38 3dl5A1 GLN 422 HA -0.01 0.20 1.07 -0.75 4.36 4.86 3dl5A1 GLN 422 HB2 -0.01 -0.04 -0.18 -0.04 2.15 1.88 3dl5A1 GLN 422 HB3 -0.10 0.02 -0.01 -0.04 2.02 1.90 3dl5A1 GLN 422 HG2 0.03 -0.01 -0.45 -0.04 2.40 1.92 3dl5A1 GLN 422 HG3 0.13 0.01 -0.32 -0.04 2.39 2.16 3dl5A1 GLN 422 HE21 0.13 -0.12 -0.12 -0.04 6.97 6.83 3dl5A1 GLN 422 HE22 0.19 0.01 -0.09 -0.04 7.69 7.76 3dl5A1 ARG 423 H 0.01 0.36 0.20 -0.55 8.46 8.47 3dl5A1 ARG 423 HA -0.07 -0.03 0.44 -0.75 4.34 3.92 3dl5A1 ARG 423 HB2 0.06 -0.01 0.09 -0.04 1.90 1.99 3dl5A1 ARG 423 HB3 0.04 0.01 0.15 -0.04 1.80 1.97 3dl5A1 ARG 423 HG2 0.18 0.17 0.27 -0.04 1.67 2.25 3dl5A1 ARG 423 HG3 0.15 -0.04 -0.03 -0.04 1.67 1.71 3dl5A1 ARG 423 HD2 0.10 -0.06 -0.03 -0.04 3.22 3.19 3dl5A1 ARG 423 HD3 0.04 0.01 0.03 -0.04 3.22 3.25 3dl5A1 SER 424 H 0.11 0.25 -0.07 -0.55 8.46 8.20 3dl5A1 SER 424 HA 0.19 0.23 0.96 -0.75 4.49 5.11 3dl5A1 SER 424 HB2 0.17 0.03 -0.10 -0.04 3.95 4.01 3dl5A1 SER 424 HB3 0.20 -0.05 0.03 -0.04 3.93 4.08 3dl5A1 CYS 425 H 0.09 0.67 0.18 -0.55 8.50 8.89 3dl5A1 CYS 425 HA 0.04 0.06 0.85 -0.75 4.58 4.77 3dl5A1 CYS 425 HB2 0.00 0.08 -0.30 -0.04 2.97 2.71 3dl5A1 CYS 425 HB3 -0.04 0.06 -0.08 -0.04 2.97 2.87 3dl5A1 ASP 426 H 0.02 0.15 0.09 -0.55 8.40 8.11 3dl5A1 ASP 426 HA -0.25 0.25 0.68 -0.75 4.63 4.55 3dl5A1 ASP 426 HB2 0.28 0.15 0.13 -0.04 2.71 3.24 3dl5A1 ASP 426 HB3 0.12 -0.22 0.32 -0.04 2.70 2.88 3dl5A1 LEU 427 H -0.10 0.80 0.38 -0.55 8.37 8.90 3dl5A1 LEU 427 HA 0.11 -0.01 0.29 -0.75 4.35 3.99 3dl5A1 LEU 427 HB2 -0.02 0.12 0.07 -0.04 1.64 1.77 3dl5A1 LEU 427 HB3 -0.04 0.05 -0.09 -0.04 1.64 1.52 3dl5A1 LEU 427 HG -0.14 0.04 -0.10 -0.04 1.64 1.40 3dl5A1 LEU 427 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.77 3dl5A1 LEU 427 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.62 3dl5A1 GLY 428 H 0.20 -0.02 -0.16 -0.55 8.43 7.90 3dl5A1 GLY 428 HA2 0.14 0.19 0.42 -0.51 4.01 4.25 3dl5A1 GLY 428 HA3 0.15 -0.03 0.27 -0.51 4.01 3.88 3dl5A1 LEU 429 H 0.16 -0.10 -0.10 -0.55 8.37 7.78 3dl5A1 LEU 429 HA 0.04 0.31 0.92 -0.75 4.35 4.86 3dl5A1 LEU 429 HB2 0.10 -0.10 0.06 -0.04 1.64 1.65 3dl5A1 LEU 429 HB3 -0.04 0.01 -0.07 -0.04 1.64 1.49 3dl5A1 LEU 429 HG -0.08 0.01 -0.04 -0.04 1.64 1.49 3dl5A1 LEU 429 HD13 -0.11 0.04 -0.15 -0.04 0.93 0.66 3dl5A1 LEU 429 HD23 0.01 0.02 -0.27 -0.04 0.89 0.61 3dl5A1 GLY 430 H 0.08 0.02 0.15 -0.55 8.43 8.14 3dl5A1 GLY 430 HA2 0.02 0.07 0.44 -0.51 4.01 4.02 3dl5A1 GLY 430 HA3 0.07 -0.03 0.37 -0.51 4.01 3.91 3dl5A1 SER 431 H 0.11 0.53 -0.04 -0.55 8.46 8.51 3dl5A1 SER 431 HA 0.10 -0.04 0.25 -0.75 4.49 4.05 3dl5A1 SER 431 HB2 0.14 -0.07 -0.13 -0.04 3.95 3.85 3dl5A1 SER 431 HB3 0.32 0.25 0.01 -0.04 3.93 4.48 3dl5A1 PRO 432 HA -0.24 0.02 0.45 -0.51 4.44 4.16 3dl5A1 PRO 432 HB2 0.12 0.08 -0.06 -0.04 2.28 2.38 3dl5A1 PRO 432 HB3 -0.10 -0.01 0.02 -0.04 2.02 1.89 3dl5A1 PRO 432 HG2 0.07 0.27 -0.15 -0.04 2.03 2.18 3dl5A1 PRO 432 HG3 -0.15 0.04 -0.03 -0.04 2.03 1.85 3dl5A1 PRO 432 HD2 0.12 -0.08 -0.95 -0.04 3.68 2.73 3dl5A1 PRO 432 HD3 0.22 0.28 -0.12 -0.04 3.65 3.99 3dl5A1 PHE 433 H 0.25 0.54 -0.31 -0.55 8.34 8.26 3dl5A1 PHE 433 HA -0.03 -0.02 0.35 -0.75 4.62 4.17 3dl5A1 PHE 433 HB2 -0.00 0.18 0.24 -0.04 3.15 3.53 3dl5A1 PHE 433 HB3 0.00 -0.07 -0.04 -0.04 3.06 2.91 3dl5A1 PHE 433 HD2 -0.01 0.07 -0.02 -0.04 7.28 7.28 3dl5A1 PHE 433 HE2 0.01 0.00 -0.12 -0.04 7.38 7.23 3dl5A1 PHE 433 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.22 3dl5A1 ASN 434 H 0.12 0.45 -0.09 -0.55 8.53 8.47 3dl5A1 ASN 434 HA 0.13 0.02 0.42 -0.75 4.76 4.58 3dl5A1 ASN 434 HB2 0.09 0.08 0.01 -0.04 2.88 3.01 3dl5A1 ASN 434 HB3 0.13 -0.01 -0.08 -0.04 2.79 2.79 3dl5A1 ASN 434 HD21 0.15 -0.03 -0.08 -0.04 7.03 7.03 3dl5A1 ASN 434 HD22 0.08 0.00 -0.06 -0.04 7.74 7.73 3dl5A1 ILE 435 H -0.05 0.66 -0.05 -0.55 8.25 8.25 3dl5A1 ILE 435 HA -0.16 0.02 0.36 -0.75 4.18 3.66 3dl5A1 ILE 435 HB -0.34 0.06 0.12 -0.04 1.89 1.69 3dl5A1 ILE 435 HG12 -0.10 -0.04 -0.07 -0.04 1.49 1.24 3dl5A1 ILE 435 HG13 -0.06 0.14 0.02 -0.04 1.21 1.27 3dl5A1 ILE 435 HG23 -0.98 0.01 -0.14 -0.04 0.93 -0.22 3dl5A1 ILE 435 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.56 3dl5A1 ALA 436 H -0.23 0.37 -0.15 -0.55 8.40 7.85 3dl5A1 ALA 436 HA -0.43 0.08 0.37 -0.75 4.34 3.62 3dl5A1 ALA 436 HB3 -0.13 0.02 0.02 -0.04 1.41 1.27 3dl5A1 SER 437 H -0.04 0.41 -0.32 -0.55 8.46 7.97 3dl5A1 SER 437 HA 0.02 -0.00 0.32 -0.75 4.49 4.07 3dl5A1 SER 437 HB2 0.03 0.19 0.15 -0.04 3.95 4.29 3dl5A1 SER 437 HB3 0.05 -0.02 0.18 -0.04 3.93 4.10 3dl5A1 TYR 438 H 0.17 0.70 -0.03 -0.55 8.29 8.58 3dl5A1 TYR 438 HA 0.12 0.01 0.39 -0.75 4.56 4.33 3dl5A1 TYR 438 HB2 -0.00 0.16 0.03 -0.04 3.06 3.21 3dl5A1 TYR 438 HB3 0.03 0.00 -0.07 -0.04 2.98 2.90 3dl5A1 TYR 438 HD2 0.06 0.05 -0.04 -0.04 7.15 7.17 3dl5A1 TYR 438 HE2 -0.12 -0.02 -0.10 -0.04 6.85 6.57 3dl5A1 ALA 439 H 0.01 0.31 -0.61 -0.55 8.40 7.56 3dl5A1 ALA 439 HA 0.02 0.04 0.42 -0.75 4.34 4.07 3dl5A1 ALA 439 HB3 -0.23 0.06 0.07 -0.04 1.41 1.26 3dl5A1 ILE 440 H 0.16 0.64 -0.05 -0.55 8.25 8.45 3dl5A1 ILE 440 HA 0.19 0.03 0.36 -0.75 4.18 4.00 3dl5A1 ILE 440 HB 0.13 0.14 0.15 -0.04 1.89 2.26 3dl5A1 ILE 440 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.41 3dl5A1 ILE 440 HG13 0.41 0.21 0.06 -0.04 1.21 1.84 3dl5A1 ILE 440 HG23 0.18 -0.02 -0.18 -0.04 0.93 0.86 3dl5A1 ILE 440 HD13 0.16 -0.04 -0.10 -0.04 0.88 0.86 3dl5A1 LEU 441 H 0.08 0.57 -0.15 -0.55 8.37 8.32 3dl5A1 LEU 441 HA 0.04 -0.02 0.29 -0.75 4.35 3.90 3dl5A1 LEU 441 HB2 0.04 -0.01 0.03 -0.04 1.64 1.67 3dl5A1 LEU 441 HB3 0.06 0.08 0.04 -0.04 1.64 1.77 3dl5A1 LEU 441 HG 0.03 0.04 -0.29 -0.04 1.64 1.37 3dl5A1 LEU 441 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.92 3dl5A1 LEU 441 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 3dl5A1 THR 442 H 0.13 0.40 -0.59 -0.55 8.28 7.68 3dl5A1 THR 442 HA 0.13 0.02 0.38 -0.75 4.39 4.16 3dl5A1 THR 442 HB 0.12 0.13 0.09 -0.04 4.32 4.61 3dl5A1 THR 442 HG23 0.16 -0.03 -0.14 -0.04 1.22 1.17 3dl5A1 MET 443 H 0.13 0.49 -0.10 -0.55 8.47 8.43 3dl5A1 MET 443 HA 0.13 0.06 0.44 -0.75 4.52 4.40 3dl5A1 MET 443 HB2 0.17 0.06 0.13 -0.04 2.15 2.48 3dl5A1 MET 443 HB3 0.08 -0.03 0.05 -0.04 2.03 2.09 3dl5A1 MET 443 HG2 0.06 -0.01 0.05 -0.04 2.63 2.69 3dl5A1 MET 443 HG3 0.11 0.27 0.08 -0.04 2.56 2.99 3dl5A1 MET 443 HE3 -0.05 0.03 0.04 -0.04 2.10 2.08 3dl5A1 MET 444 H 0.10 0.58 -0.15 -0.55 8.47 8.44 3dl5A1 MET 444 HA -0.10 0.01 0.42 -0.75 4.52 4.09 3dl5A1 MET 444 HB2 -0.07 0.11 0.10 -0.04 2.15 2.25 3dl5A1 MET 444 HB3 -0.18 -0.05 -0.01 -0.04 2.03 1.74 3dl5A1 MET 444 HG2 -1.55 -0.06 -0.04 -0.04 2.63 0.95 3dl5A1 MET 444 HG3 -0.12 0.18 -0.06 -0.04 2.56 2.52 3dl5A1 MET 444 HE3 -0.28 -0.02 -0.11 -0.04 2.10 1.66 3dl5A1 LEU 445 H 0.02 0.64 -0.15 -0.55 8.37 8.33 3dl5A1 LEU 445 HA -0.01 -0.03 0.32 -0.75 4.35 3.87 3dl5A1 LEU 445 HB2 -0.04 0.12 0.10 -0.04 1.64 1.79 3dl5A1 LEU 445 HB3 -0.11 -0.02 -0.06 -0.04 1.64 1.41 3dl5A1 LEU 445 HG -0.10 0.05 0.04 -0.04 1.64 1.59 3dl5A1 LEU 445 HD13 -0.50 -0.02 -0.14 -0.04 0.93 0.22 3dl5A1 LEU 445 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.61 3dl5A1 ALA 446 H 0.10 0.29 -0.64 -0.55 8.40 7.61 3dl5A1 ALA 446 HA 0.15 0.03 0.35 -0.75 4.34 4.11 3dl5A1 ALA 446 HB3 0.15 0.04 -0.17 -0.04 1.41 1.39 3dl5A1 GLN 447 H 0.16 0.57 0.02 -0.55 8.47 8.67 3dl5A1 GLN 447 HA 0.09 0.10 0.47 -0.75 4.36 4.27 3dl5A1 GLN 447 HB2 0.31 0.06 0.18 -0.04 2.15 2.66 3dl5A1 GLN 447 HB3 0.19 -0.03 0.15 -0.04 2.02 2.29 3dl5A1 GLN 447 HG2 0.08 0.03 0.03 -0.04 2.40 2.50 3dl5A1 GLN 447 HG3 0.22 -0.01 0.06 -0.04 2.39 2.61 3dl5A1 GLN 447 HE21 -0.03 0.05 0.21 -0.04 6.97 7.16 3dl5A1 GLN 447 HE22 0.35 -0.02 0.05 -0.04 7.69 8.03 3dl5A1 VAL 448 H 0.07 0.53 -0.13 -0.55 8.24 8.16 3dl5A1 VAL 448 HA -0.02 0.07 0.33 -0.75 4.13 3.76 3dl5A1 VAL 448 HB 0.03 0.15 0.06 -0.04 2.12 2.33 3dl5A1 VAL 448 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 3dl5A1 VAL 448 HG23 0.06 -0.04 -0.14 -0.04 0.95 0.79 3dl5A1 CYS 449 H -0.07 0.23 -0.54 -0.55 8.50 7.57 3dl5A1 CYS 449 HA -0.18 0.14 0.86 -0.75 4.58 4.66 3dl5A1 CYS 449 HB2 -0.15 0.03 0.02 -0.04 2.97 2.83 3dl5A1 CYS 449 HB3 -0.31 -0.01 0.00 -0.04 2.97 2.61 3dl5A1 GLY 450 H -0.16 0.34 -0.21 -0.55 8.43 7.85 3dl5A1 GLY 450 HA2 -0.12 -0.02 0.34 -0.51 4.01 3.70 3dl5A1 GLY 450 HA3 -0.27 0.02 0.54 -0.51 4.01 3.79 3dl5A1 TYR 451 H -0.08 0.63 0.12 -0.55 8.29 8.41 3dl5A1 TYR 451 HA 0.02 0.26 1.00 -0.75 4.56 5.09 3dl5A1 TYR 451 HB2 0.02 -0.12 -0.09 -0.04 3.06 2.82 3dl5A1 TYR 451 HB3 0.02 -0.01 -0.06 -0.04 2.98 2.89 3dl5A1 TYR 451 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.96 3dl5A1 TYR 451 HE2 -0.04 -0.04 -0.08 -0.04 6.85 6.65 3dl5A1 GLU 452 H 0.17 0.52 0.42 -0.55 8.60 9.16 3dl5A1 GLU 452 HA 0.10 0.17 0.86 -0.75 4.29 4.66 3dl5A1 GLU 452 HB2 0.07 -0.04 0.04 -0.04 2.09 2.13 3dl5A1 GLU 452 HB3 0.06 0.03 0.15 -0.04 1.99 2.20 3dl5A1 GLU 452 HG2 0.09 0.07 -0.06 -0.04 2.34 2.40 3dl5A1 GLU 452 HG3 0.06 -0.05 0.01 -0.04 2.34 2.32 3dl5A1 PRO 453 HA 0.08 0.06 0.50 -0.51 4.44 4.57 3dl5A1 PRO 453 HB2 0.03 0.32 0.06 -0.04 2.28 2.65 3dl5A1 PRO 453 HB3 0.05 -0.05 0.09 -0.04 2.02 2.07 3dl5A1 PRO 453 HG2 0.02 0.08 0.15 -0.04 2.03 2.24 3dl5A1 PRO 453 HG3 0.06 -0.02 0.11 -0.04 2.03 2.13 3dl5A1 PRO 453 HD2 0.04 0.11 0.27 -0.04 3.68 4.07 3dl5A1 PRO 453 HD3 0.07 0.15 0.27 -0.04 3.65 4.09 3dl5A1 GLY 454 H 0.06 0.57 0.16 -0.55 8.43 8.67 3dl5A1 GLY 454 HA2 0.03 0.13 0.67 -0.51 4.01 4.34 3dl5A1 GLY 454 HA3 0.05 -0.06 0.00 -0.51 4.01 3.49 3dl5A1 GLU 455 H 0.02 0.14 0.23 -0.55 8.60 8.45 3dl5A1 GLU 455 HA -0.05 0.14 1.07 -0.75 4.29 4.69 3dl5A1 GLU 455 HB2 -0.04 -0.03 0.01 -0.04 2.09 2.00 3dl5A1 GLU 455 HB3 -0.09 0.10 0.13 -0.04 1.99 2.09 3dl5A1 GLU 455 HG2 -0.07 -0.01 -0.06 -0.04 2.34 2.16 3dl5A1 GLU 455 HG3 -0.01 -0.08 -0.19 -0.04 2.34 2.02 3dl5A1 LEU 456 H -0.04 0.70 0.34 -0.55 8.37 8.83 3dl5A1 LEU 456 HA -0.03 0.28 1.12 -0.75 4.35 4.96 3dl5A1 LEU 456 HB2 -0.02 0.02 -0.09 -0.04 1.64 1.52 3dl5A1 LEU 456 HB3 0.03 -0.05 0.09 -0.04 1.64 1.68 3dl5A1 LEU 456 HG 0.04 -0.04 -0.38 -0.04 1.64 1.21 3dl5A1 LEU 456 HD13 -0.00 0.06 -0.13 -0.04 0.93 0.81 3dl5A1 LEU 456 HD23 -0.11 -0.03 -0.11 -0.04 0.89 0.61 3dl5A1 ALA 457 H -0.12 0.82 0.45 -0.55 8.40 9.01 3dl5A1 ALA 457 HA -0.21 0.25 1.22 -0.75 4.34 4.85 3dl5A1 ALA 457 HB3 -0.30 -0.01 0.07 -0.04 1.41 1.12 3dl5A1 ILE 458 H -0.30 0.84 0.38 -0.55 8.25 8.61 3dl5A1 ILE 458 HA -0.34 0.21 1.20 -0.75 4.18 4.49 3dl5A1 ILE 458 HB -0.02 -0.05 0.08 -0.04 1.89 1.87 3dl5A1 ILE 458 HG12 -0.11 0.05 -0.19 -0.04 1.49 1.19 3dl5A1 ILE 458 HG13 -0.01 -0.04 -0.46 -0.04 1.21 0.66 3dl5A1 ILE 458 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 3dl5A1 ILE 458 HD13 0.04 -0.01 -0.19 -0.04 0.88 0.67 3dl5A1 PHE 459 H -0.18 0.69 0.37 -0.55 8.34 8.66 3dl5A1 PHE 459 HA -0.04 0.26 1.06 -0.75 4.62 5.14 3dl5A1 PHE 459 HB2 0.15 -0.08 0.15 -0.04 3.15 3.33 3dl5A1 PHE 459 HB3 0.07 0.05 0.04 -0.04 3.06 3.18 3dl5A1 PHE 459 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 3dl5A1 PHE 459 HE2 -0.03 0.00 -0.09 -0.04 7.38 7.21 3dl5A1 PHE 459 HZ -0.04 0.01 -0.09 -0.04 7.32 7.16 3dl5A1 ILE 460 H 0.01 0.91 0.40 -0.55 8.25 9.02 3dl5A1 ILE 460 HA -0.26 0.17 1.00 -0.75 4.18 4.33 3dl5A1 ILE 460 HB -0.05 -0.02 0.01 -0.04 1.89 1.79 3dl5A1 ILE 460 HG12 -0.06 -0.02 -0.27 -0.04 1.49 1.10 3dl5A1 ILE 460 HG13 -0.05 -0.00 -0.45 -0.04 1.21 0.66 3dl5A1 ILE 460 HG23 -0.05 0.01 -0.46 -0.04 0.93 0.38 3dl5A1 ILE 460 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 3dl5A1 GLY 461 H -0.28 0.53 0.11 -0.55 8.43 8.24 3dl5A1 GLY 461 HA2 -0.55 0.08 0.74 -0.51 4.01 3.77 3dl5A1 GLY 461 HA3 0.02 0.06 0.47 -0.51 4.01 4.06 3dl5A1 ASP 462 H 0.19 0.74 0.32 -0.55 8.40 9.10 3dl5A1 ASP 462 HA 0.31 0.23 0.63 -0.75 4.63 5.05 3dl5A1 ASP 462 HB2 0.21 0.02 0.18 -0.04 2.71 3.08 3dl5A1 ASP 462 HB3 0.21 -0.14 0.36 -0.04 2.70 3.10 3dl5A1 ALA 463 H 0.10 0.72 0.38 -0.55 8.40 9.05 3dl5A1 ALA 463 HA -0.03 0.02 0.69 -0.75 4.34 4.26 3dl5A1 ALA 463 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 3dl5A1 HIS 464 H -0.39 0.50 0.42 -0.55 8.41 8.39 3dl5A1 HIS 464 HA -0.00 0.47 1.07 -0.75 4.63 5.42 3dl5A1 HIS 464 HB2 -0.16 -0.10 -0.15 -0.04 3.26 2.82 3dl5A1 HIS 464 HB3 -0.07 0.05 -0.35 -0.04 3.20 2.80 3dl5A1 HIS 464 HD2 -0.65 -0.10 -0.24 -0.04 6.97 5.93 3dl5A1 HIS 464 HE1 0.04 -0.12 -0.06 -0.04 7.75 7.57 3dl5A1 ILE 465 H 0.11 0.49 0.29 -0.55 8.25 8.59 3dl5A1 ILE 465 HA 0.10 -0.04 0.99 -0.75 4.18 4.48 3dl5A1 ILE 465 HB 0.11 0.10 0.08 -0.04 1.89 2.14 3dl5A1 ILE 465 HG12 0.06 -0.09 -0.05 -0.04 1.49 1.37 3dl5A1 ILE 465 HG13 0.02 -0.04 -0.48 -0.04 1.21 0.67 3dl5A1 ILE 465 HG23 0.17 0.00 -0.21 -0.04 0.93 0.85 3dl5A1 ILE 465 HD13 -0.01 0.04 -0.09 -0.04 0.88 0.78 3dl5A1 TYR 466 H 0.20 0.04 0.13 -0.55 8.29 8.11 3dl5A1 TYR 466 HA -0.01 0.25 0.53 -0.75 4.56 4.57 3dl5A1 TYR 466 HB2 -0.81 -0.05 0.15 -0.04 3.06 2.31 3dl5A1 TYR 466 HB3 -0.31 -0.01 0.01 -0.04 2.98 2.63 3dl5A1 TYR 466 HD2 -0.01 0.01 0.01 -0.04 7.15 7.11 3dl5A1 TYR 466 HE2 0.07 -0.02 0.00 -0.04 6.85 6.86 3dl5A1 GLU 467 H 0.12 0.69 0.29 -0.55 8.60 9.15 3dl5A1 GLU 467 HA 0.27 0.08 0.12 -0.75 4.29 4.01 3dl5A1 GLU 467 HB2 0.26 0.01 0.08 -0.04 2.09 2.41 3dl5A1 GLU 467 HB3 0.28 0.09 0.03 -0.04 1.99 2.36 3dl5A1 GLU 467 HG2 0.10 0.14 0.11 -0.04 2.34 2.66 3dl5A1 GLU 467 HG3 0.11 -0.03 -0.11 -0.04 2.34 2.27 3dl5A1 ASN 468 H 0.04 0.04 -0.56 -0.55 8.53 7.49 3dl5A1 ASN 468 HA 0.09 0.18 0.71 -0.75 4.76 4.98 3dl5A1 ASN 468 HB2 0.08 0.02 0.16 -0.04 2.88 3.09 3dl5A1 ASN 468 HB3 0.05 0.02 0.05 -0.04 2.79 2.87 3dl5A1 ASN 468 HD21 -0.11 0.04 -0.10 -0.04 7.03 6.82 3dl5A1 ASN 468 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 3dl5A1 HIS 469 H 0.14 0.78 -0.10 -0.55 8.41 8.68 3dl5A1 HIS 469 HA 0.07 0.18 0.90 -0.75 4.63 5.03 3dl5A1 HIS 469 HB2 0.13 0.13 0.05 -0.04 3.26 3.53 3dl5A1 HIS 469 HB3 0.09 -0.04 0.09 -0.04 3.20 3.30 3dl5A1 HIS 469 HD2 0.06 0.15 -0.38 -0.04 6.97 6.75 3dl5A1 HIS 469 HE1 0.06 -0.11 -0.04 -0.04 7.75 7.62 3dl5A1 LEU 470 H 0.14 0.27 -0.17 -0.55 8.37 8.06 3dl5A1 LEU 470 HA 0.06 0.06 0.26 -0.75 4.35 3.98 3dl5A1 LEU 470 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 3dl5A1 LEU 470 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 3dl5A1 LEU 470 HG 0.11 -0.07 0.01 -0.04 1.64 1.65 3dl5A1 LEU 470 HD13 -0.02 0.03 0.01 -0.04 0.93 0.90 3dl5A1 LEU 470 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 3dl5A1 THR 471 H 0.07 0.12 -0.23 -0.55 8.28 7.69 3dl5A1 THR 471 HA 0.03 0.14 0.44 -0.75 4.39 4.24 3dl5A1 THR 471 HB 0.05 -0.02 0.04 -0.04 4.32 4.35 3dl5A1 THR 471 HG23 0.03 0.02 -0.09 -0.04 1.22 1.13 3dl5A1 GLN 472 H 0.06 0.09 -0.20 -0.55 8.47 7.87 3dl5A1 GLN 472 HA 0.02 0.07 0.40 -0.75 4.36 4.10 3dl5A1 GLN 472 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 3dl5A1 GLN 472 HB3 0.00 0.01 -0.06 -0.04 2.02 1.93 3dl5A1 GLN 472 HG2 0.01 0.29 0.05 -0.04 2.40 2.71 3dl5A1 GLN 472 HG3 0.03 -0.03 0.04 -0.04 2.39 2.38 3dl5A1 GLN 472 HE21 0.14 0.43 0.29 -0.04 6.97 7.78 3dl5A1 GLN 472 HE22 0.08 -0.01 0.20 -0.04 7.69 7.93 3dl5A1 LEU 473 H 0.06 0.67 -0.08 -0.55 8.37 8.48 3dl5A1 LEU 473 HA 0.03 0.03 0.42 -0.75 4.35 4.08 3dl5A1 LEU 473 HB2 0.06 0.11 0.00 -0.04 1.64 1.78 3dl5A1 LEU 473 HB3 0.02 0.06 -0.11 -0.04 1.64 1.56 3dl5A1 LEU 473 HG 0.04 0.02 -0.06 -0.04 1.64 1.59 3dl5A1 LEU 473 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.89 3dl5A1 LEU 473 HD23 0.14 -0.03 -0.11 -0.04 0.89 0.85 3dl5A1 LYS 474 H 0.02 0.39 -0.32 -0.55 8.42 7.95 3dl5A1 LYS 474 HA -0.01 0.08 0.46 -0.75 4.32 4.11 3dl5A1 LYS 474 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 3dl5A1 LYS 474 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 3dl5A1 LYS 474 HG2 -0.01 0.00 -0.00 -0.04 1.46 1.41 3dl5A1 LYS 474 HG3 -0.00 0.18 0.09 -0.04 1.46 1.68 3dl5A1 LYS 474 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.52 3dl5A1 LYS 474 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 3dl5A1 LYS 474 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 3dl5A1 LYS 474 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 3dl5A1 GLU 475 H 0.01 0.34 -0.27 -0.55 8.60 8.13 3dl5A1 GLU 475 HA -0.01 0.02 0.40 -0.75 4.29 3.95 3dl5A1 GLU 475 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 3dl5A1 GLU 475 HB3 0.00 0.26 0.25 -0.04 1.99 2.46 3dl5A1 GLU 475 HG2 0.01 -0.08 -0.00 -0.04 2.34 2.22 3dl5A1 GLU 475 HG3 -0.01 0.05 -0.21 -0.04 2.34 2.13 3dl5A1 GLN 476 H -0.01 0.42 -0.11 -0.55 8.47 8.22 3dl5A1 GLN 476 HA -0.07 0.11 0.39 -0.75 4.36 4.03 3dl5A1 GLN 476 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 3dl5A1 GLN 476 HB3 0.02 0.09 0.13 -0.04 2.02 2.21 3dl5A1 GLN 476 HG2 0.01 -0.03 -0.17 -0.04 2.40 2.17 3dl5A1 GLN 476 HG3 -0.03 0.21 -0.08 -0.04 2.39 2.45 3dl5A1 GLN 476 HE21 0.08 -0.03 -0.11 -0.04 6.97 6.87 3dl5A1 GLN 476 HE22 0.06 -0.10 -0.17 -0.04 7.69 7.45 3dl5A1 LEU 477 H -0.02 0.57 -0.16 -0.55 8.37 8.21 3dl5A1 LEU 477 HA -0.04 -0.04 0.30 -0.75 4.35 3.82 3dl5A1 LEU 477 HB2 -0.01 0.07 0.09 -0.04 1.64 1.75 3dl5A1 LEU 477 HB3 -0.01 -0.00 -0.11 -0.04 1.64 1.47 3dl5A1 LEU 477 HG -0.02 -0.05 0.04 -0.04 1.64 1.57 3dl5A1 LEU 477 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 3dl5A1 LEU 477 HD23 -0.03 0.01 0.04 -0.04 0.89 0.87 3dl5A1 SER 478 H -0.05 0.38 -0.92 -0.55 8.46 7.32 3dl5A1 SER 478 HA -0.02 0.07 0.69 -0.75 4.49 4.47 3dl5A1 SER 478 HB2 -0.01 -0.13 0.15 -0.04 3.95 3.91 3dl5A1 SER 478 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 3dl5A1 ARG 479 H -0.16 0.68 -0.06 -0.55 8.46 8.37 3dl5A1 ARG 479 HA -0.22 0.07 0.89 -0.75 4.34 4.32 3dl5A1 ARG 479 HB2 -0.51 0.10 0.21 -0.04 1.90 1.66 3dl5A1 ARG 479 HB3 -1.54 -0.02 -0.02 -0.04 1.80 0.17 3dl5A1 ARG 479 HG2 -0.78 -0.08 0.02 -0.04 1.67 0.79 3dl5A1 ARG 479 HG3 -0.26 -0.02 -0.14 -0.04 1.67 1.22 3dl5A1 ARG 479 HD2 -0.12 -0.03 -0.08 -0.04 3.22 2.94 3dl5A1 ARG 479 HD3 -0.22 0.11 0.20 -0.04 3.22 3.27 3dl5A1 THR 480 H -0.02 0.11 0.13 -0.55 8.28 7.96 3dl5A1 THR 480 HA -0.02 0.09 0.48 -0.75 4.39 4.19 3dl5A1 THR 480 HB 0.11 -0.02 0.10 -0.04 4.32 4.47 3dl5A1 THR 480 HG23 0.08 0.03 -0.04 -0.04 1.22 1.25 3dl5A1 PRO 481 HA -0.02 0.00 0.30 -0.51 4.44 4.21 3dl5A1 PRO 481 HB2 -0.19 -0.01 -0.08 -0.04 2.28 1.95 3dl5A1 PRO 481 HB3 -0.41 -0.10 0.04 -0.04 2.02 1.51 3dl5A1 PRO 481 HG2 -1.03 -0.02 -0.02 -0.04 2.03 0.91 3dl5A1 PRO 481 HG3 -0.35 0.07 0.02 -0.04 2.03 1.73 3dl5A1 PRO 481 HD2 -0.10 0.06 0.12 -0.04 3.68 3.71 3dl5A1 PRO 481 HD3 -0.09 0.23 0.21 -0.04 3.65 3.96 3dl5A1 ARG 482 H 0.06 0.09 0.11 -0.55 8.46 8.17 3dl5A1 ARG 482 HA -0.00 0.18 0.76 -0.75 4.34 4.52 3dl5A1 ARG 482 HB2 0.06 -0.03 -0.02 -0.04 1.90 1.88 3dl5A1 ARG 482 HB3 0.02 -0.00 0.03 -0.04 1.80 1.81 3dl5A1 ARG 482 HG2 0.01 0.00 -0.07 -0.04 1.67 1.58 3dl5A1 ARG 482 HG3 0.16 0.06 -0.35 -0.04 1.67 1.51 3dl5A1 ARG 482 HD2 -0.10 0.05 -0.04 -0.04 3.22 3.09 3dl5A1 ARG 482 HD3 -0.08 -0.05 -0.03 -0.04 3.22 3.02 3dl5A1 PRO 483 HA -0.40 -0.08 0.32 -0.51 4.44 3.77 3dl5A1 PRO 483 HB2 -0.02 0.11 -0.10 -0.04 2.28 2.23 3dl5A1 PRO 483 HB3 -0.13 -0.01 -0.10 -0.04 2.02 1.73 3dl5A1 PRO 483 HG2 -0.07 0.04 -0.09 -0.04 2.03 1.87 3dl5A1 PRO 483 HG3 -0.15 -0.02 -0.02 -0.04 2.03 1.81 3dl5A1 PRO 483 HD2 -0.01 0.10 0.07 -0.04 3.68 3.79 3dl5A1 PRO 483 HD3 -0.06 0.15 0.15 -0.04 3.65 3.85 3dl5A1 PHE 484 H -0.10 -0.07 0.17 -0.55 8.34 7.79 3dl5A1 PHE 484 HA 0.11 0.12 0.53 -0.75 4.62 4.63 3dl5A1 PHE 484 HB2 0.02 -0.14 0.11 -0.04 3.15 3.09 3dl5A1 PHE 484 HB3 0.03 0.30 0.15 -0.04 3.06 3.50 3dl5A1 PHE 484 HD2 0.10 0.13 0.01 -0.04 7.28 7.47 3dl5A1 PHE 484 HE2 0.12 -0.10 -0.21 -0.04 7.38 7.16 3dl5A1 PHE 484 HZ 0.06 -0.02 -0.23 -0.04 7.32 7.10 3dl5A1 PRO 485 HA 0.09 0.24 0.59 -0.51 4.44 4.86 3dl5A1 PRO 485 HB2 0.00 0.04 -0.05 -0.04 2.28 2.24 3dl5A1 PRO 485 HB3 0.17 -0.03 -0.28 -0.04 2.02 1.85 3dl5A1 PRO 485 HG2 0.07 -0.04 -0.14 -0.04 2.03 1.89 3dl5A1 PRO 485 HG3 -0.17 -0.04 0.00 -0.04 2.03 1.78 3dl5A1 PRO 485 HD2 0.24 0.08 0.32 -0.04 3.68 4.29 3dl5A1 PRO 485 HD3 0.40 0.16 0.21 -0.04 3.65 4.39 3dl5A1 GLN 486 H -0.02 0.66 0.35 -0.55 8.47 8.91 3dl5A1 GLN 486 HA 0.00 0.10 0.82 -0.75 4.36 4.53 3dl5A1 GLN 486 HB2 -0.04 -0.01 0.09 -0.04 2.15 2.15 3dl5A1 GLN 486 HB3 -0.05 -0.03 -0.02 -0.04 2.02 1.88 3dl5A1 GLN 486 HG2 0.02 0.01 -0.24 -0.04 2.40 2.14 3dl5A1 GLN 486 HG3 0.01 -0.00 -0.23 -0.04 2.39 2.12 3dl5A1 GLN 486 HE21 0.00 0.54 -0.05 -0.04 6.97 7.42 3dl5A1 GLN 486 HE22 0.02 -0.07 -0.24 -0.04 7.69 7.35 3dl5A1 LEU 487 H -0.14 0.29 0.05 -0.55 8.37 8.02 3dl5A1 LEU 487 HA -0.34 0.24 0.93 -0.75 4.35 4.42 3dl5A1 LEU 487 HB2 -0.94 -0.03 -0.21 -0.04 1.64 0.42 3dl5A1 LEU 487 HB3 -0.64 0.02 0.03 -0.04 1.64 1.01 3dl5A1 LEU 487 HG -0.52 0.03 -0.10 -0.04 1.64 1.00 3dl5A1 LEU 487 HD13 -1.18 -0.02 -0.11 -0.04 0.93 -0.42 3dl5A1 LEU 487 HD23 -0.62 -0.00 -0.31 -0.04 0.89 -0.09 3dl5A1 LYS 488 H -0.28 0.59 0.29 -0.55 8.42 8.47 3dl5A1 LYS 488 HA -0.36 0.20 0.98 -0.75 4.32 4.38 3dl5A1 LYS 488 HB2 -0.13 -0.01 0.02 -0.04 1.87 1.72 3dl5A1 LYS 488 HB3 -0.10 0.09 0.04 -0.04 1.79 1.78 3dl5A1 LYS 488 HG2 -0.13 -0.09 -0.29 -0.04 1.46 0.91 3dl5A1 LYS 488 HG3 -0.07 -0.00 -0.08 -0.04 1.46 1.27 3dl5A1 LYS 488 HD2 -0.07 0.02 0.00 -0.04 1.69 1.59 3dl5A1 LYS 488 HD3 -0.17 0.24 -0.01 -0.04 1.68 1.70 3dl5A1 LYS 488 HE2 -0.08 -0.12 -0.17 -0.04 2.99 2.59 3dl5A1 LYS 488 HE3 -0.04 -0.06 -0.09 -0.04 2.99 2.76 3dl5A1 PHE 489 H -0.13 0.19 0.17 -0.55 8.34 8.02 3dl5A1 PHE 489 HA -0.03 0.24 0.89 -0.75 4.62 4.97 3dl5A1 PHE 489 HB2 0.08 0.04 0.13 -0.04 3.15 3.35 3dl5A1 PHE 489 HB3 0.15 0.03 0.10 -0.04 3.06 3.30 3dl5A1 PHE 489 HD2 0.08 0.06 -0.08 -0.04 7.28 7.29 3dl5A1 PHE 489 HE2 -0.10 0.02 -0.25 -0.04 7.38 7.01 3dl5A1 PHE 489 HZ -0.24 0.00 -0.12 -0.04 7.32 6.92 3dl5A1 LYS 490 H 0.10 0.78 0.40 -0.55 8.42 9.14 3dl5A1 LYS 490 HA 0.01 0.09 0.55 -0.75 4.32 4.22 3dl5A1 LYS 490 HB2 -0.02 -0.06 0.15 -0.04 1.87 1.90 3dl5A1 LYS 490 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 3dl5A1 LYS 490 HG2 -0.05 -0.06 -0.07 -0.04 1.46 1.23 3dl5A1 LYS 490 HG3 -0.07 0.18 -0.13 -0.04 1.46 1.41 3dl5A1 LYS 490 HD2 -0.10 0.28 0.02 -0.04 1.69 1.85 3dl5A1 LYS 490 HD3 -0.07 -0.09 -0.01 -0.04 1.68 1.48 3dl5A1 LYS 490 HE2 -0.09 -0.06 -0.07 -0.04 2.99 2.73 3dl5A1 LYS 490 HE3 -0.16 0.07 -0.14 -0.04 2.99 2.72 3dl5A1 ARG 491 H 0.05 0.11 -0.04 -0.55 8.46 8.03 3dl5A1 ARG 491 HA -0.01 0.22 0.69 -0.75 4.34 4.49 3dl5A1 ARG 491 HB2 -0.07 0.02 -0.04 -0.04 1.90 1.77 3dl5A1 ARG 491 HB3 -0.04 0.08 -0.11 -0.04 1.80 1.69 3dl5A1 ARG 491 HG2 -0.05 -0.08 -0.10 -0.04 1.67 1.40 3dl5A1 ARG 491 HG3 -0.14 -0.04 -0.21 -0.04 1.67 1.25 3dl5A1 ARG 491 HD2 -0.06 0.04 -0.11 -0.04 3.22 3.06 3dl5A1 ARG 491 HD3 -0.07 -0.04 -0.09 -0.04 3.22 2.97 3dl5A1 LYS 492 H -0.05 0.19 0.05 -0.55 8.42 8.06 3dl5A1 LYS 492 HA -0.06 0.14 0.82 -0.75 4.32 4.47 3dl5A1 LYS 492 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 3dl5A1 LYS 492 HB3 -0.04 -0.01 0.13 -0.04 1.79 1.83 3dl5A1 LYS 492 HG2 -0.03 0.07 -0.03 -0.04 1.46 1.42 3dl5A1 LYS 492 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 3dl5A1 LYS 492 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 3dl5A1 LYS 492 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 3dl5A1 LYS 492 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 3dl5A1 LYS 492 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3dl5A1 VAL 493 H -0.37 0.13 -0.04 -0.55 8.24 7.41 3dl5A1 VAL 493 HA -0.24 0.04 0.33 -0.75 4.13 3.51 3dl5A1 VAL 493 HB -0.40 -0.05 -0.03 -0.04 2.12 1.59 3dl5A1 VAL 493 HG13 -1.14 0.01 -0.16 -0.04 0.97 -0.37 3dl5A1 VAL 493 HG23 -0.48 0.01 -0.36 -0.04 0.95 0.08 3dl5A1 GLU 494 H -0.14 0.02 0.12 -0.55 8.60 8.06 3dl5A1 GLU 494 HA -0.07 0.20 0.57 -0.75 4.29 4.23 3dl5A1 GLU 494 HB2 -0.06 -0.16 0.18 -0.04 2.09 2.01 3dl5A1 GLU 494 HB3 -0.04 0.04 0.04 -0.04 1.99 1.99 3dl5A1 GLU 494 HG2 -0.08 -0.04 0.08 -0.04 2.34 2.26 3dl5A1 GLU 494 HG3 -0.05 -0.01 0.05 -0.04 2.34 2.29 3dl5A1 ASN 495 H -0.07 0.03 0.14 -0.55 8.53 8.08 3dl5A1 ASN 495 HA -0.02 0.29 0.78 -0.75 4.76 5.05 3dl5A1 ASN 495 HB2 -0.02 0.10 -0.01 -0.04 2.88 2.91 3dl5A1 ASN 495 HB3 -0.02 -0.06 0.07 -0.04 2.79 2.74 3dl5A1 ASN 495 HD21 0.01 0.04 0.01 -0.04 7.03 7.04 3dl5A1 ASN 495 HD22 -0.00 0.07 0.01 -0.04 7.74 7.77 3dl5A1 ILE 496 H 0.03 0.26 0.08 -0.55 8.25 8.07 3dl5A1 ILE 496 HA 0.20 0.10 0.29 -0.75 4.18 4.02 3dl5A1 ILE 496 HB 0.08 0.10 0.03 -0.04 1.89 2.06 3dl5A1 ILE 496 HG12 0.14 -0.01 -0.08 -0.04 1.49 1.50 3dl5A1 ILE 496 HG13 0.23 -0.03 0.03 -0.04 1.21 1.40 3dl5A1 ILE 496 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 3dl5A1 ILE 496 HD13 0.04 0.02 -0.11 -0.04 0.88 0.78 3dl5A1 GLU 497 H 0.05 0.02 -0.54 -0.55 8.60 7.58 3dl5A1 GLU 497 HA 0.11 0.15 0.44 -0.75 4.29 4.23 3dl5A1 GLU 497 HB2 0.04 -0.02 -0.08 -0.04 2.09 1.99 3dl5A1 GLU 497 HB3 0.06 0.05 0.05 -0.04 1.99 2.10 3dl5A1 GLU 497 HG2 0.06 0.10 -0.14 -0.04 2.34 2.32 3dl5A1 GLU 497 HG3 0.05 -0.13 -0.06 -0.04 2.34 2.16 3dl5A1 ASP 498 H -0.01 0.47 -0.33 -0.55 8.40 7.98 3dl5A1 ASP 498 HA 0.01 0.14 0.49 -0.75 4.63 4.52 3dl5A1 ASP 498 HB2 -0.21 0.08 0.07 -0.04 2.71 2.61 3dl5A1 ASP 498 HB3 -0.12 -0.02 0.08 -0.04 2.70 2.60 3dl5A1 PHE 499 H 0.21 0.21 -0.35 -0.55 8.34 7.86 3dl5A1 PHE 499 HA 0.02 -0.02 0.37 -0.75 4.62 4.23 3dl5A1 PHE 499 HB2 0.14 0.08 0.02 -0.04 3.15 3.35 3dl5A1 PHE 499 HB3 0.33 -0.03 -0.13 -0.04 3.06 3.18 3dl5A1 PHE 499 HD2 -0.15 0.12 0.01 -0.04 7.28 7.22 3dl5A1 PHE 499 HE2 -0.88 0.03 -0.03 -0.04 7.38 6.47 3dl5A1 PHE 499 HZ -0.58 0.07 0.01 -0.04 7.32 6.78 3dl5A1 LYS 500 H 0.21 0.16 0.22 -0.55 8.42 8.44 3dl5A1 LYS 500 HA 0.43 0.23 0.84 -0.75 4.32 5.07 3dl5A1 LYS 500 HB2 0.08 -0.08 0.05 -0.04 1.87 1.88 3dl5A1 LYS 500 HB3 0.16 -0.06 0.08 -0.04 1.79 1.93 3dl5A1 LYS 500 HG2 0.08 0.24 -0.18 -0.04 1.46 1.56 3dl5A1 LYS 500 HG3 0.07 -0.02 -0.03 -0.04 1.46 1.43 3dl5A1 LYS 500 HD2 0.14 -0.09 0.01 -0.04 1.69 1.70 3dl5A1 LYS 500 HD3 0.18 0.26 -0.13 -0.04 1.68 1.94 3dl5A1 LYS 500 HE2 0.06 -0.07 -0.03 -0.04 2.99 2.91 3dl5A1 LYS 500 HE3 0.07 0.00 -0.04 -0.04 2.99 2.98 3dl5A1 TRP 501 H 0.51 0.23 0.12 -0.55 7.97 8.28 3dl5A1 TRP 501 HA -0.90 0.06 0.34 -0.75 4.62 3.36 3dl5A1 TRP 501 HB2 0.12 0.03 0.13 -0.04 3.23 3.48 3dl5A1 TRP 501 HB3 -0.00 -0.01 0.10 -0.04 3.23 3.28 3dl5A1 TRP 501 HD1 -0.01 0.02 -0.04 -0.04 7.22 7.16 3dl5A1 TRP 501 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 3dl5A1 TRP 501 HE3 -0.80 -0.01 0.07 -0.04 7.59 6.80 3dl5A1 TRP 501 HZ2 -0.03 0.01 0.00 -0.04 7.44 7.38 3dl5A1 TRP 501 HZ3 -0.19 0.02 -0.07 -0.04 7.13 6.85 3dl5A1 TRP 501 HH2 -0.09 -0.05 -0.11 -0.04 7.19 6.90 3dl5A1 GLU 502 H 0.06 0.04 -0.31 -0.55 8.60 7.85 3dl5A1 GLU 502 HA -0.34 0.13 0.40 -0.75 4.29 3.72 3dl5A1 GLU 502 HB2 -0.02 -0.03 -0.02 -0.04 2.09 1.98 3dl5A1 GLU 502 HB3 -0.08 0.06 0.02 -0.04 1.99 1.95 3dl5A1 GLU 502 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 3dl5A1 GLU 502 HG3 -0.06 0.04 0.02 -0.04 2.34 2.30 3dl5A1 ASP 503 H -0.07 0.61 -0.24 -0.55 8.40 8.15 3dl5A1 ASP 503 HA -0.04 0.05 0.49 -0.75 4.63 4.38 3dl5A1 ASP 503 HB2 0.11 0.13 0.14 -0.04 2.71 3.05 3dl5A1 ASP 503 HB3 0.10 -0.09 0.13 -0.04 2.70 2.80 3dl5A1 ILE 504 H -0.32 0.39 -0.27 -0.55 8.25 7.50 3dl5A1 ILE 504 HA -0.08 0.20 0.78 -0.75 4.18 4.32 3dl5A1 ILE 504 HB -0.66 0.14 0.16 -0.04 1.89 1.49 3dl5A1 ILE 504 HG12 0.13 0.04 -0.13 -0.04 1.49 1.49 3dl5A1 ILE 504 HG13 -0.11 -0.06 -0.13 -0.04 1.21 0.87 3dl5A1 ILE 504 HG23 -0.32 -0.04 -0.24 -0.04 0.93 0.29 3dl5A1 ILE 504 HD13 -0.20 -0.02 -0.09 -0.04 0.88 0.53 3dl5A1 GLU 505 H -0.22 0.76 0.34 -0.55 8.60 8.93 3dl5A1 GLU 505 HA -0.26 0.16 0.94 -0.75 4.29 4.37 3dl5A1 GLU 505 HB2 -0.14 0.07 -0.07 -0.04 2.09 1.91 3dl5A1 GLU 505 HB3 -0.15 -0.10 0.16 -0.04 1.99 1.86 3dl5A1 GLU 505 HG2 -0.13 -0.02 -0.17 -0.04 2.34 1.98 3dl5A1 GLU 505 HG3 -0.14 0.03 -0.02 -0.04 2.34 2.18 3dl5A1 LEU 506 H -0.25 0.21 0.07 -0.55 8.37 7.85 3dl5A1 LEU 506 HA -0.24 0.25 0.86 -0.75 4.35 4.47 3dl5A1 LEU 506 HB2 -0.21 -0.05 0.06 -0.04 1.64 1.40 3dl5A1 LEU 506 HB3 -0.13 -0.02 0.22 -0.04 1.64 1.67 3dl5A1 LEU 506 HG -0.12 0.01 -0.15 -0.04 1.64 1.34 3dl5A1 LEU 506 HD13 -0.30 0.06 -0.03 -0.04 0.93 0.62 3dl5A1 LEU 506 HD23 -0.16 -0.02 0.02 -0.04 0.89 0.69 3dl5A1 ILE 507 H -0.13 0.49 0.22 -0.55 8.25 8.29 3dl5A1 ILE 507 HA -0.08 0.10 0.89 -0.75 4.18 4.33 3dl5A1 ILE 507 HB -0.05 -0.01 0.14 -0.04 1.89 1.93 3dl5A1 ILE 507 HG12 -0.07 -0.00 -0.14 -0.04 1.49 1.23 3dl5A1 ILE 507 HG13 -0.11 0.00 -0.31 -0.04 1.21 0.76 3dl5A1 ILE 507 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.85 3dl5A1 ILE 507 HD13 -0.06 -0.00 -0.05 -0.04 0.88 0.72 3dl5A1 GLY 508 H -0.10 0.14 0.22 -0.55 8.43 8.15 3dl5A1 GLY 508 HA2 -0.24 0.01 0.33 -0.51 4.01 3.60 3dl5A1 GLY 508 HA3 -0.00 0.12 0.52 -0.51 4.01 4.14 3dl5A1 TYR 509 H -0.21 0.12 -0.05 -0.55 8.29 7.60 3dl5A1 TYR 509 HA -0.12 0.19 0.75 -0.75 4.56 4.63 3dl5A1 TYR 509 HB2 -0.09 -0.01 -0.04 -0.04 3.06 2.87 3dl5A1 TYR 509 HB3 -0.15 -0.03 0.14 -0.04 2.98 2.89 3dl5A1 TYR 509 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 3dl5A1 TYR 509 HE2 0.00 0.08 -0.06 -0.04 6.85 6.83 3dl5A1 TYR 510 H -0.05 0.27 -0.01 -0.55 8.29 7.95 3dl5A1 TYR 510 HA -0.19 0.16 0.81 -0.75 4.56 4.58 3dl5A1 TYR 510 HB2 -0.09 0.03 0.08 -0.04 3.06 3.04 3dl5A1 TYR 510 HB3 -0.12 0.01 0.06 -0.04 2.98 2.89 3dl5A1 TYR 510 HD2 -0.03 0.10 -0.10 -0.04 7.15 7.08 3dl5A1 TYR 510 HE2 0.01 0.06 -0.21 -0.04 6.85 6.66 3dl5A1 PRO 511 HA -0.14 0.21 0.51 -0.51 4.44 4.51 3dl5A1 PRO 511 HB2 -0.19 0.11 -0.23 -0.04 2.28 1.92 3dl5A1 PRO 511 HB3 -0.69 0.04 0.05 -0.04 2.02 1.38 3dl5A1 PRO 511 HG2 -0.31 0.03 -0.11 -0.04 2.03 1.60 3dl5A1 PRO 511 HG3 -0.70 -0.07 -0.00 -0.04 2.03 1.21 3dl5A1 PRO 511 HD2 -0.46 0.16 -0.06 -0.04 3.68 3.28 3dl5A1 PRO 511 HD3 -1.75 -0.00 -0.34 -0.04 3.65 1.52 3dl5A1 TYR 512 H 0.19 0.35 0.01 -0.55 8.29 8.30 3dl5A1 TYR 512 HA -0.04 0.10 0.56 -0.75 4.56 4.42 3dl5A1 TYR 512 HB2 -0.03 0.01 -0.26 -0.04 3.06 2.74 3dl5A1 TYR 512 HB3 -0.02 0.03 0.02 -0.04 2.98 2.97 3dl5A1 TYR 512 HD2 -0.02 0.13 0.04 -0.04 7.15 7.25 3dl5A1 TYR 512 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.73 3dl5A1 PRO 513 HA 0.01 -0.05 0.36 -0.51 4.44 4.26 3dl5A1 PRO 513 HB2 0.05 0.07 0.01 -0.04 2.28 2.37 3dl5A1 PRO 513 HB3 0.03 -0.02 0.09 -0.04 2.02 2.09 3dl5A1 PRO 513 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 3dl5A1 PRO 513 HG3 0.03 0.02 0.08 -0.04 2.03 2.11 3dl5A1 PRO 513 HD2 0.21 0.15 0.14 -0.04 3.68 4.14 3dl5A1 PRO 513 HD3 0.06 0.16 0.20 -0.04 3.65 4.03 3dl5A1 THR 514 H 0.00 0.05 0.16 -0.55 8.28 7.95 3dl5A1 THR 514 HA -0.05 0.02 0.49 -0.75 4.39 4.10 3dl5A1 THR 514 HB 0.05 -0.03 0.04 -0.04 4.32 4.34 3dl5A1 THR 514 HG23 0.08 0.01 -0.12 -0.04 1.22 1.15 3dl5A1 ILE 515 H 0.00 0.21 0.15 -0.55 8.25 8.07 3dl5A1 ILE 515 HA 0.02 0.15 0.86 -0.75 4.18 4.46 3dl5A1 ILE 515 HB 0.00 -0.04 0.11 -0.04 1.89 1.92 3dl5A1 ILE 515 HG12 0.01 0.02 -0.08 -0.04 1.49 1.40 3dl5A1 ILE 515 HG13 0.01 0.15 -0.24 -0.04 1.21 1.10 3dl5A1 ILE 515 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 3dl5A1 ILE 515 HD13 -0.00 0.03 -0.02 -0.04 0.88 0.84 3dl5A1 LYS 516 H 0.03 0.17 0.05 -0.55 8.42 8.12 3dl5A1 LYS 516 HA 0.05 0.05 0.53 -0.75 4.32 4.19 3dl5A1 LYS 516 HB2 0.04 0.02 0.06 -0.04 1.87 1.96 3dl5A1 LYS 516 HB3 0.03 0.01 0.07 -0.04 1.79 1.85 3dl5A1 LYS 516 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.40 3dl5A1 LYS 516 HG3 0.05 0.00 -0.03 -0.04 1.46 1.43 3dl5A1 LYS 516 HD2 0.02 0.02 -0.06 -0.04 1.69 1.64 3dl5A1 LYS 516 HD3 0.02 -0.03 -0.19 -0.04 1.68 1.45 3dl5A1 LYS 516 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3dl5A1 LYS 516 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.88 3dl5A1 MET 517 H 0.00 0.22 0.20 -0.55 8.47 8.34 3dl5A1 MET 517 HA -0.02 0.17 0.86 -0.75 4.52 4.77 3dl5A1 MET 517 HB2 -0.17 0.03 -0.00 -0.04 2.15 1.97 3dl5A1 MET 517 HB3 -0.57 -0.05 -0.14 -0.04 2.03 1.23 3dl5A1 MET 517 HG2 -0.23 0.00 -0.01 -0.04 2.63 2.35 3dl5A1 MET 517 HG3 -0.10 0.07 -0.54 -0.04 2.56 1.95 3dl5A1 MET 517 HE3 -0.03 0.04 -0.08 -0.04 2.10 1.99 3dl5A1 ASP 518 H 0.11 0.21 0.08 -0.55 8.40 8.24 3dl5A1 ASP 518 HA 0.01 0.09 0.71 -0.75 4.63 4.68 3dl5A1 ASP 518 HB2 0.05 -0.01 0.06 -0.04 2.71 2.77 3dl5A1 ASP 518 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.71 3dl5A1 MET 519 H -0.05 0.14 0.15 -0.55 8.47 8.17 3dl5A1 MET 519 HA -0.09 0.02 0.52 -0.75 4.52 4.21 3dl5A1 MET 519 HB2 -0.12 0.02 0.07 -0.04 2.15 2.08 3dl5A1 MET 519 HB3 -0.12 -0.02 0.07 -0.04 2.03 1.92 3dl5A1 MET 519 HG2 -0.18 0.19 -0.33 -0.04 2.63 2.27 3dl5A1 MET 519 HG3 -0.16 -0.07 0.01 -0.04 2.56 2.30 3dl5A1 MET 519 HE3 -0.19 -0.00 -0.16 -0.04 2.10 1.71 3dl5A1 ALA 520 H -0.43 0.08 0.15 -0.55 8.40 7.65 3dl5A1 ALA 520 HA -0.18 0.12 0.62 -0.75 4.34 4.14 3dl5A1 ALA 520 HB3 -0.55 -0.00 0.07 -0.04 1.41 0.89 3dl5A1 VAL 521 H -0.09 0.17 0.05 -0.55 8.24 7.82 3dl5A1 VAL 521 HA -0.15 0.13 0.34 -0.75 4.13 3.70 3dl5A1 VAL 521 HB -0.05 0.06 0.08 -0.04 2.12 2.17 3dl5A1 VAL 521 HG13 -0.19 -0.00 -0.05 -0.04 0.97 0.68 3dl5A1 VAL 521 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.79