============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TYR 2 0.840 23.000 29.869 81.559 -99.200 -91.000 PHE 3 1.000 26.879 27.614 76.240 -99.200 -91.000 TYR 11 0.840 46.432 29.805 65.830 -99.200 -91.000 PHE 22 1.000 38.743 30.188 67.369 -99.200 -91.000 PHE 24 1.000 43.809 26.235 58.830 -99.200 -91.000 TYR 25 0.840 39.642 34.591 64.564 -99.200 -91.000 HIS 39 0.900 42.684 42.456 57.570 -99.200 -91.000 PHE 42 1.000 35.226 35.693 62.155 -99.200 -91.000 TYR 46 0.840 20.230 37.308 72.247 -99.200 -91.000 TRP 47 1.040 19.032 35.596 63.666 -99.200 -91.000 TRP6 47 1.020 20.155 37.687 63.670 -99.200 -91.000 HIS 48 0.900 19.334 31.502 62.431 -99.200 -91.000 PHE 50 1.000 23.371 33.347 72.406 -99.200 -91.000 PHE 58 1.000 7.479 19.272 55.468 -99.200 -91.000 TRP 67 1.040 18.703 28.911 76.360 -99.200 -91.000 TRP6 67 1.020 20.926 28.737 75.575 -99.200 -91.000 TYR 70 0.840 16.033 29.355 83.918 -99.200 -91.000 PHE 84 1.000 26.674 40.412 76.998 -99.200 -91.000 PHE 86 1.000 28.428 30.819 71.438 -99.200 -91.000 PHE 87 1.000 27.600 37.434 72.707 -99.200 -91.000 PHE 94 1.000 32.131 44.461 66.296 -99.200 -91.000 PHE 95 1.000 25.257 41.684 71.348 -99.200 -91.000 PHE 97 1.000 19.850 43.523 70.131 -99.200 -91.000 HIS 98 0.900 16.056 39.613 63.690 -99.200 -91.000 TYR 113 0.840 7.525 50.898 72.772 -99.200 -91.000 TYR 126 0.840 25.431 40.363 81.819 -99.200 -91.000 TRP 136 1.040 23.923 44.110 61.689 -99.200 -91.000 TRP6 136 1.020 22.002 42.720 61.754 -99.200 -91.000 PHE 142 1.000 11.294 38.660 60.149 -99.200 -91.000 HIS 144 0.900 1.686 40.010 66.175 -99.200 -91.000 PHE 147 1.000 4.636 43.624 61.795 -99.200 -91.000 HIS 149 0.900 -2.978 40.679 54.091 -99.200 -91.000 PHE 160 1.000 3.836 53.476 56.750 -99.200 -91.000 TYR 162 0.840 2.202 47.124 67.005 -99.200 -91.000 TYR 182 0.840 17.314 49.835 62.862 -99.200 -91.000 PHE 184 1.000 15.472 50.303 58.138 -99.200 -91.000 TRP 185 1.040 15.155 40.160 55.058 -99.200 -91.000 TRP6 185 1.020 13.752 38.472 55.943 -99.200 -91.000 TYR 191 0.840 4.490 39.858 43.666 -99.200 -91.000 PHE 209 1.000 8.604 51.686 58.120 -99.200 -91.000 HIS 211 0.900 12.902 60.086 51.943 -99.200 -91.000 TYR 216 0.840 12.872 58.823 66.335 -99.200 -91.000 PHE 222 1.000 22.000 54.557 64.815 -99.200 -91.000 PHE 226 1.000 18.781 54.468 59.103 -99.200 -91.000 HIS 238 0.900 9.706 40.308 43.377 -99.200 -91.000 TYR 240 0.840 7.217 45.014 46.776 -99.200 -91.000 PHE 242 1.000 14.780 38.617 42.572 -99.200 -91.000 PHE 250 1.000 12.385 51.484 47.533 -99.200 -91.000 TYR 254 0.840 10.060 55.401 45.579 -99.200 -91.000 TYR 259 0.840 19.501 60.295 53.222 -99.200 -91.000 PHE 260 1.000 18.220 53.252 53.798 -99.200 -91.000 PHE 262 1.000 22.187 47.798 48.520 -99.200 -91.000 HIS 268 0.900 18.958 36.614 52.552 -99.200 -91.000 HIS 274 0.900 22.127 37.802 41.007 -99.200 -91.000 PHE 276 1.000 28.909 36.093 50.407 -99.200 -91.000 HIS 278 0.900 26.678 39.544 40.052 -99.200 -91.000 HIS 286 0.900 26.553 50.311 41.593 -99.200 -91.000 TRP 303 1.040 15.074 24.748 52.097 -99.200 -91.000 TRP6 303 1.020 14.559 22.879 50.723 -99.200 -91.000 PHE 308 1.000 27.250 28.405 62.137 -99.200 -91.000 TYR 313 0.840 37.625 26.085 45.426 -99.200 -91.000 TYR 320 0.840 40.488 39.456 44.581 -99.200 -91.000 PHE 335 1.000 30.714 33.338 61.637 -99.200 -91.000 PHE 344 1.000 20.412 15.798 68.484 -99.200 -91.000 PHE 350 1.000 30.845 26.923 72.828 -99.200 -91.000 TYR 351 0.840 32.342 20.186 68.387 -99.200 -91.000 HIS 353 0.900 28.691 30.496 66.171 -99.200 -91.000 PHE 360 1.000 33.817 34.258 55.703 -99.200 -91.000 HIS 368 0.900 47.557 40.204 52.563 -99.200 -91.000 PHE 376 1.000 42.392 35.646 40.629 -99.200 -91.000 PHE 379 1.000 44.251 37.565 31.599 -99.200 -91.000 TYR 384 0.840 38.989 44.659 31.012 -99.200 -91.000 TYR 387 0.840 38.235 49.847 26.137 -99.200 -91.000 PHE 402 1.000 27.150 55.066 17.636 -99.200 -91.000 HIS 403 0.900 29.568 61.187 12.364 -99.200 -91.000 HIS 408 0.900 40.096 52.082 15.212 -99.200 -91.000 TYR 432 0.840 48.658 32.612 44.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0dA1 PRO 1 HA -0.16 -0.02 0.18 -0.51 4.44 3.93 1a0dA1 PRO 1 HB2 0.01 -0.17 0.08 -0.04 2.28 2.16 1a0dA1 PRO 1 HB3 -0.15 0.01 -0.01 -0.04 2.02 1.83 1a0dA1 PRO 1 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 1a0dA1 PRO 1 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 1a0dA1 PRO 1 HD2 0.06 0.00 -0.02 -0.04 3.68 3.69 1a0dA1 PRO 1 HD3 0.02 0.03 -0.01 -0.04 3.65 3.65 1a0dA1 TYR 2 H 0.09 0.11 0.03 -0.55 8.29 7.97 1a0dA1 TYR 2 HA -0.11 0.22 0.93 -0.75 4.56 4.85 1a0dA1 TYR 2 HB2 -0.11 0.01 0.13 -0.04 3.06 3.04 1a0dA1 TYR 2 HB3 -0.52 -0.01 0.01 -0.04 2.98 2.42 1a0dA1 TYR 2 HD2 0.07 -0.02 -0.07 -0.04 7.15 7.09 1a0dA1 TYR 2 HE2 0.16 -0.00 -0.11 -0.04 6.85 6.87 1a0dA1 PHE 3 H 0.23 0.15 0.01 -0.55 8.34 8.18 1a0dA1 PHE 3 HA 0.14 0.09 0.88 -0.75 4.62 4.97 1a0dA1 PHE 3 HB2 0.21 0.10 0.17 -0.04 3.15 3.58 1a0dA1 PHE 3 HB3 0.12 -0.05 0.09 -0.04 3.06 3.19 1a0dA1 PHE 3 HD2 0.34 -0.02 -0.02 -0.04 7.28 7.54 1a0dA1 PHE 3 HE2 0.26 0.06 0.01 -0.04 7.38 7.68 1a0dA1 PHE 3 HZ 0.55 0.06 -0.01 -0.04 7.32 7.87 1a0dA1 ASP 4 H 0.06 0.21 -0.15 -0.55 8.40 7.97 1a0dA1 ASP 4 HA 0.04 0.20 0.48 -0.75 4.63 4.60 1a0dA1 ASP 4 HB2 0.00 -0.06 -0.01 -0.04 2.71 2.61 1a0dA1 ASP 4 HB3 0.00 0.03 -0.10 -0.04 2.70 2.58 1a0dA1 ASN 5 H 0.03 -0.00 -0.02 -0.55 8.53 8.00 1a0dA1 ASN 5 HA -0.02 0.08 0.45 -0.75 4.76 4.52 1a0dA1 ASN 5 HB2 0.00 -0.01 0.11 -0.04 2.88 2.94 1a0dA1 ASN 5 HB3 -0.01 -0.08 0.06 -0.04 2.79 2.72 1a0dA1 ASN 5 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 1a0dA1 ASN 5 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1a0dA1 ILE 6 H -0.03 -0.08 -0.35 -0.55 8.25 7.24 1a0dA1 ILE 6 HA -0.22 0.03 0.42 -0.75 4.18 3.66 1a0dA1 ILE 6 HB -0.33 -0.07 0.03 -0.04 1.89 1.48 1a0dA1 ILE 6 HG12 -1.34 -0.01 -0.01 -0.04 1.49 0.08 1a0dA1 ILE 6 HG13 -0.50 0.06 -0.02 -0.04 1.21 0.70 1a0dA1 ILE 6 HG23 -0.98 0.02 -0.20 -0.04 0.93 -0.27 1a0dA1 ILE 6 HD13 -0.12 -0.07 -0.06 -0.04 0.88 0.60 1a0dA1 SER 7 H -0.15 0.09 0.18 -0.55 8.46 8.04 1a0dA1 SER 7 HA -0.05 0.15 0.77 -0.75 4.49 4.61 1a0dA1 SER 7 HB2 -0.05 0.03 0.06 -0.04 3.95 3.95 1a0dA1 SER 7 HB3 -0.07 0.00 0.05 -0.04 3.93 3.87 1a0dA1 THR 8 H -0.03 0.06 0.12 -0.55 8.28 7.89 1a0dA1 THR 8 HA -0.04 0.05 0.48 -0.75 4.39 4.13 1a0dA1 THR 8 HB 0.02 -0.03 0.12 -0.04 4.32 4.39 1a0dA1 THR 8 HG23 0.00 -0.03 0.07 -0.04 1.22 1.22 1a0dA1 ILE 9 H -0.07 0.59 0.37 -0.55 8.25 8.59 1a0dA1 ILE 9 HA -0.16 0.09 0.63 -0.75 4.18 3.98 1a0dA1 ILE 9 HB -0.16 0.08 0.21 -0.04 1.89 1.99 1a0dA1 ILE 9 HG12 -0.17 0.09 0.07 -0.04 1.49 1.44 1a0dA1 ILE 9 HG13 -0.11 -0.12 -0.02 -0.04 1.21 0.93 1a0dA1 ILE 9 HG23 -0.74 -0.01 -0.23 -0.04 0.93 -0.09 1a0dA1 ILE 9 HD13 -0.28 -0.02 -0.03 -0.04 0.88 0.51 1a0dA1 ALA 10 H -0.11 0.20 0.29 -0.55 8.40 8.24 1a0dA1 ALA 10 HA 0.14 0.24 1.04 -0.75 4.34 5.01 1a0dA1 ALA 10 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1a0dA1 TYR 11 H 0.29 0.15 0.20 -0.55 8.29 8.38 1a0dA1 TYR 11 HA 0.25 0.05 0.79 -0.75 4.56 4.89 1a0dA1 TYR 11 HB2 0.12 0.18 0.25 -0.04 3.06 3.57 1a0dA1 TYR 11 HB3 0.06 -0.05 0.23 -0.04 2.98 3.18 1a0dA1 TYR 11 HD2 0.07 -0.01 -0.26 -0.04 7.15 6.91 1a0dA1 TYR 11 HE2 -0.02 0.08 -0.37 -0.04 6.85 6.49 1a0dA1 GLU 12 H -0.23 0.58 0.28 -0.55 8.60 8.68 1a0dA1 GLU 12 HA -0.34 0.19 1.00 -0.75 4.29 4.39 1a0dA1 GLU 12 HB2 -0.16 0.05 -0.02 -0.04 2.09 1.91 1a0dA1 GLU 12 HB3 -0.16 -0.04 0.08 -0.04 1.99 1.83 1a0dA1 GLU 12 HG2 -0.11 0.02 -0.11 -0.04 2.34 2.10 1a0dA1 GLU 12 HG3 -0.10 0.04 -0.31 -0.04 2.34 1.92 1a0dA1 GLY 13 H -0.98 0.12 0.02 -0.55 8.43 7.04 1a0dA1 GLY 13 HA2 -0.29 0.09 0.33 -0.51 4.01 3.63 1a0dA1 GLY 13 HA3 -0.31 0.10 0.51 -0.51 4.01 3.80 1a0dA1 PRO 14 HA -0.43 -0.00 0.36 -0.51 4.44 3.86 1a0dA1 PRO 14 HB2 -0.07 -0.04 0.06 -0.04 2.28 2.19 1a0dA1 PRO 14 HB3 -0.09 -0.01 0.03 -0.04 2.02 1.91 1a0dA1 PRO 14 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1a0dA1 PRO 14 HG3 -0.46 0.10 0.11 -0.04 2.03 1.74 1a0dA1 PRO 14 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 1a0dA1 PRO 14 HD3 -0.06 0.14 0.27 -0.04 3.65 3.96 1a0dA1 ALA 15 H -0.09 0.14 -0.12 -0.55 8.40 7.78 1a0dA1 ALA 15 HA -0.04 0.09 0.76 -0.75 4.34 4.39 1a0dA1 ALA 15 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 1a0dA1 SER 16 H -0.07 0.44 -0.10 -0.55 8.46 8.19 1a0dA1 SER 16 HA -0.07 0.02 0.48 -0.75 4.49 4.17 1a0dA1 SER 16 HB2 -0.12 0.26 -0.18 -0.04 3.95 3.86 1a0dA1 SER 16 HB3 -0.11 0.15 -0.11 -0.04 3.93 3.81 1a0dA1 LYS 17 H -0.05 0.16 0.06 -0.55 8.42 8.04 1a0dA1 LYS 17 HA -0.04 0.17 0.56 -0.75 4.32 4.26 1a0dA1 ASN 18 H -0.05 0.08 -0.54 -0.55 8.53 7.48 1a0dA1 ASN 18 HA -0.04 0.17 0.61 -0.75 4.76 4.74 1a0dA1 ASN 18 HB2 -0.05 -0.01 -0.03 -0.04 2.88 2.75 1a0dA1 ASN 18 HB3 -0.06 0.05 -0.01 -0.04 2.79 2.72 1a0dA1 ASN 18 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.92 1a0dA1 ASN 18 HD22 -0.03 0.08 0.03 -0.04 7.74 7.78 1a0dA1 PRO 19 HA -0.06 0.09 0.33 -0.51 4.44 4.29 1a0dA1 PRO 19 HB2 -0.07 -0.02 0.00 -0.04 2.28 2.15 1a0dA1 PRO 19 HB3 -0.14 0.03 0.12 -0.04 2.02 1.98 1a0dA1 PRO 19 HG2 0.04 -0.03 0.07 -0.04 2.03 2.08 1a0dA1 PRO 19 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 1a0dA1 PRO 19 HD2 -0.03 0.05 0.28 -0.04 3.68 3.94 1a0dA1 PRO 19 HD3 -0.04 0.29 0.29 -0.04 3.65 4.14 1a0dA1 LEU 20 H 0.00 0.07 -0.36 -0.55 8.37 7.54 1a0dA1 LEU 20 HA 0.02 0.19 0.85 -0.75 4.35 4.65 1a0dA1 LEU 20 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.63 1a0dA1 LEU 20 HB3 -0.14 0.06 0.17 -0.04 1.64 1.69 1a0dA1 LEU 20 HG 0.20 -0.08 -0.18 -0.04 1.64 1.53 1a0dA1 LEU 20 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 1a0dA1 LEU 20 HD23 -0.22 0.02 -0.04 -0.04 0.89 0.61 1a0dA1 ALA 21 H -0.07 0.42 -0.26 -0.55 8.40 7.95 1a0dA1 ALA 21 HA -0.26 0.11 0.72 -0.75 4.34 4.16 1a0dA1 ALA 21 HB3 -0.09 0.04 -0.07 -0.04 1.41 1.24 1a0dA1 PHE 22 H -0.10 0.53 0.16 -0.55 8.34 8.38 1a0dA1 PHE 22 HA 0.16 0.05 0.72 -0.75 4.62 4.79 1a0dA1 PHE 22 HB2 0.31 -0.02 0.16 -0.04 3.15 3.55 1a0dA1 PHE 22 HB3 0.35 -0.22 0.10 -0.04 3.06 3.26 1a0dA1 PHE 22 HD2 0.20 -0.08 -0.06 -0.04 7.28 7.29 1a0dA1 PHE 22 HE2 0.13 0.07 -0.04 -0.04 7.38 7.50 1a0dA1 PHE 22 HZ 0.13 0.18 0.02 -0.04 7.32 7.61 1a0dA1 LYS 23 H 0.26 0.13 0.20 -0.55 8.42 8.45 1a0dA1 LYS 23 HA -0.13 0.25 0.54 -0.75 4.32 4.23 1a0dA1 LYS 23 HB2 0.06 -0.07 0.09 -0.04 1.87 1.90 1a0dA1 LYS 23 HB3 -0.55 -0.02 -0.08 -0.04 1.79 1.10 1a0dA1 LYS 23 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.39 1a0dA1 LYS 23 HG3 -0.13 0.25 -0.08 -0.04 1.46 1.46 1a0dA1 LYS 23 HD2 0.01 -0.19 -0.58 -0.04 1.69 0.89 1a0dA1 LYS 23 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 1a0dA1 LYS 23 HE2 -0.06 -0.06 -0.16 -0.04 2.99 2.67 1a0dA1 LYS 23 HE3 -0.03 0.23 -0.08 -0.04 2.99 3.06 1a0dA1 PHE 24 H 0.40 -0.13 0.06 -0.55 8.34 8.12 1a0dA1 PHE 24 HA 0.27 0.28 0.93 -0.75 4.62 5.34 1a0dA1 PHE 24 HB2 0.18 -0.03 0.08 -0.04 3.15 3.34 1a0dA1 PHE 24 HB3 0.13 0.03 -0.01 -0.04 3.06 3.17 1a0dA1 PHE 24 HD2 0.11 -0.02 -0.04 -0.04 7.28 7.30 1a0dA1 PHE 24 HE2 0.06 0.01 -0.06 -0.04 7.38 7.36 1a0dA1 PHE 24 HZ 0.04 0.00 -0.04 -0.04 7.32 7.29 1a0dA1 TYR 25 H 0.44 -0.09 0.05 -0.55 8.29 8.13 1a0dA1 TYR 25 HA 0.02 0.13 0.63 -0.75 4.56 4.59 1a0dA1 TYR 25 HB2 0.08 0.06 -0.10 -0.04 3.06 3.06 1a0dA1 TYR 25 HB3 -0.36 -0.04 0.11 -0.04 2.98 2.64 1a0dA1 TYR 25 HD2 -0.75 -0.00 -0.05 -0.04 7.15 6.31 1a0dA1 TYR 25 HE2 -0.08 0.11 -0.16 -0.04 6.85 6.67 1a0dA1 ASN 26 H -0.37 0.30 0.12 -0.55 8.53 8.04 1a0dA1 ASN 26 HA -0.54 0.21 0.80 -0.75 4.76 4.47 1a0dA1 ASN 26 HB2 -1.85 0.07 -0.10 -0.04 2.88 0.97 1a0dA1 ASN 26 HB3 -0.54 0.02 0.19 -0.04 2.79 2.42 1a0dA1 ASN 26 HD21 -0.10 0.05 -0.05 -0.04 7.03 6.89 1a0dA1 ASN 26 HD22 -0.27 0.05 0.02 -0.04 7.74 7.49 1a0dA1 PRO 27 HA -0.45 -0.00 0.33 -0.51 4.44 3.80 1a0dA1 PRO 27 HB2 -0.11 0.01 0.08 -0.04 2.28 2.21 1a0dA1 PRO 27 HB3 -0.08 0.10 0.10 -0.04 2.02 2.10 1a0dA1 PRO 27 HG2 -0.05 0.13 0.09 -0.04 2.03 2.15 1a0dA1 PRO 27 HG3 -0.43 0.09 0.06 -0.04 2.03 1.71 1a0dA1 PRO 27 HD2 -0.19 0.08 0.18 -0.04 3.68 3.71 1a0dA1 PRO 27 HD3 -0.57 0.32 0.03 -0.04 3.65 3.39 1a0dA1 GLU 28 H -0.16 0.07 -0.32 -0.55 8.60 7.64 1a0dA1 GLU 28 HA -0.07 0.18 0.96 -0.75 4.29 4.61 1a0dA1 GLU 28 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 1a0dA1 GLU 28 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.90 1a0dA1 GLU 28 HG2 -0.06 -0.01 -0.12 -0.04 2.34 2.10 1a0dA1 GLU 28 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.25 1a0dA1 GLU 29 H -0.18 0.48 -0.03 -0.55 8.60 8.32 1a0dA1 GLU 29 HA -0.07 0.04 0.56 -0.75 4.29 4.07 1a0dA1 GLU 29 HB2 -0.20 -0.06 0.16 -0.04 2.09 1.95 1a0dA1 GLU 29 HB3 -0.14 -0.00 0.17 -0.04 1.99 1.98 1a0dA1 GLU 29 HG2 -0.04 0.17 -0.15 -0.04 2.34 2.27 1a0dA1 GLU 29 HG3 -0.05 -0.03 0.10 -0.04 2.34 2.32 1a0dA1 LYS 30 H -0.03 0.11 0.20 -0.55 8.42 8.15 1a0dA1 LYS 30 HA -0.01 0.10 0.63 -0.75 4.32 4.29 1a0dA1 LYS 30 HB2 -0.01 -0.07 0.13 -0.04 1.87 1.88 1a0dA1 LYS 30 HB3 -0.01 0.16 -0.13 -0.04 1.79 1.76 1a0dA1 LYS 30 HG2 -0.02 -0.04 -0.25 -0.04 1.46 1.11 1a0dA1 LYS 30 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.37 1a0dA1 LYS 30 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1a0dA1 LYS 30 HD3 -0.01 0.16 -0.17 -0.04 1.68 1.62 1a0dA1 LYS 30 HE2 -0.02 -0.03 -0.14 -0.04 2.99 2.76 1a0dA1 LYS 30 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1a0dA1 VAL 31 H 0.04 0.79 0.10 -0.55 8.24 8.62 1a0dA1 VAL 31 HA -0.13 0.10 0.76 -0.75 4.13 4.11 1a0dA1 VAL 31 HB -0.10 0.02 0.10 -0.04 2.12 2.10 1a0dA1 VAL 31 HG13 -0.43 -0.01 -0.08 -0.04 0.97 0.41 1a0dA1 VAL 31 HG23 -0.04 -0.00 -0.21 -0.04 0.95 0.65 1a0dA1 GLY 32 H -0.10 0.15 -0.00 -0.55 8.43 7.93 1a0dA1 GLY 32 HA2 0.04 0.03 0.31 -0.51 4.01 3.89 1a0dA1 GLY 32 HA3 -0.02 0.08 0.62 -0.51 4.01 4.18 1a0dA1 ASP 33 H 0.05 0.15 0.17 -0.55 8.40 8.22 1a0dA1 ASP 33 HA -0.00 0.20 0.78 -0.75 4.63 4.85 1a0dA1 ASP 33 HB2 -0.01 0.02 0.15 -0.04 2.71 2.83 1a0dA1 ASP 33 HB3 0.01 -0.02 0.04 -0.04 2.70 2.70 1a0dA1 LYS 34 H -0.00 0.29 -0.21 -0.55 8.42 7.94 1a0dA1 LYS 34 HA -0.11 0.19 0.90 -0.75 4.32 4.54 1a0dA1 LYS 34 HB2 -1.00 0.01 0.00 -0.04 1.87 0.84 1a0dA1 LYS 34 HB3 -0.43 -0.00 0.00 -0.04 1.79 1.32 1a0dA1 LYS 34 HG2 -0.14 0.11 -0.10 -0.04 1.46 1.29 1a0dA1 LYS 34 HG3 -0.20 -0.05 -0.16 -0.04 1.46 1.00 1a0dA1 LYS 34 HD2 -0.27 -0.02 -0.14 -0.04 1.69 1.21 1a0dA1 LYS 34 HD3 -0.12 0.02 -0.02 -0.04 1.68 1.51 1a0dA1 LYS 34 HE2 -0.10 0.08 -0.03 -0.04 2.99 2.90 1a0dA1 LYS 34 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1a0dA1 THR 35 H -0.08 0.12 0.13 -0.55 8.28 7.90 1a0dA1 THR 35 HA -0.01 0.24 0.58 -0.75 4.39 4.45 1a0dA1 THR 35 HB -0.04 0.15 0.17 -0.04 4.32 4.56 1a0dA1 THR 35 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.13 1a0dA1 MET 36 H -0.01 0.63 0.20 -0.55 8.47 8.74 1a0dA1 MET 36 HA 0.14 0.03 0.33 -0.75 4.52 4.27 1a0dA1 MET 36 HB2 -0.11 0.10 -0.01 -0.04 2.15 2.09 1a0dA1 MET 36 HB3 0.19 -0.09 -0.03 -0.04 2.03 2.07 1a0dA1 MET 36 HG2 0.04 -0.01 0.01 -0.04 2.63 2.62 1a0dA1 MET 36 HG3 -0.05 0.18 0.07 -0.04 2.56 2.72 1a0dA1 MET 36 HE3 0.05 0.02 0.01 -0.04 2.10 2.14 1a0dA1 GLU 37 H -0.00 0.57 -0.02 -0.55 8.60 8.60 1a0dA1 GLU 37 HA 0.16 -0.00 0.45 -0.75 4.29 4.15 1a0dA1 GLU 37 HB2 0.04 -0.07 0.19 -0.04 2.09 2.21 1a0dA1 GLU 37 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 1a0dA1 GLU 37 HG2 0.04 0.04 -0.19 -0.04 2.34 2.19 1a0dA1 GLU 37 HG3 0.11 -0.05 0.10 -0.04 2.34 2.46 1a0dA1 GLU 38 H -0.02 0.12 -0.22 -0.55 8.60 7.94 1a0dA1 GLU 38 HA 0.00 0.12 0.47 -0.75 4.29 4.13 1a0dA1 GLU 38 HB2 -0.15 0.01 0.09 -0.04 2.09 2.00 1a0dA1 GLU 38 HB3 -0.09 0.06 0.06 -0.04 1.99 1.98 1a0dA1 GLU 38 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 1a0dA1 GLU 38 HG3 -0.04 -0.09 0.09 -0.04 2.34 2.26 1a0dA1 HIS 39 H 0.01 0.43 -0.20 -0.55 8.41 8.12 1a0dA1 HIS 39 HA -0.03 0.05 0.47 -0.75 4.63 4.37 1a0dA1 HIS 39 HB2 -0.03 0.06 0.09 -0.04 3.26 3.34 1a0dA1 HIS 39 HB3 -0.03 -0.06 -0.13 -0.04 3.20 2.94 1a0dA1 HIS 39 HD2 -0.05 -0.00 -0.35 -0.04 6.97 6.51 1a0dA1 HIS 39 HE1 -0.02 -0.05 0.00 -0.04 7.75 7.64 1a0dA1 LEU 40 H -0.03 0.59 -0.02 -0.55 8.37 8.36 1a0dA1 LEU 40 HA -0.22 0.05 0.43 -0.75 4.35 3.86 1a0dA1 LEU 40 HB2 -0.45 0.19 0.12 -0.04 1.64 1.46 1a0dA1 LEU 40 HB3 -1.73 -0.10 -0.04 -0.04 1.64 -0.27 1a0dA1 LEU 40 HG -0.32 -0.09 -0.08 -0.04 1.64 1.12 1a0dA1 LEU 40 HD13 0.01 0.01 -0.14 -0.04 0.93 0.76 1a0dA1 LEU 40 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1a0dA1 ARG 41 H -0.08 0.43 -0.18 -0.55 8.46 8.08 1a0dA1 ARG 41 HA 0.18 0.09 0.35 -0.75 4.34 4.20 1a0dA1 ARG 41 HB2 -0.06 -0.05 -0.16 -0.04 1.90 1.58 1a0dA1 ARG 41 HB3 -0.02 -0.02 0.10 -0.04 1.80 1.83 1a0dA1 ARG 41 HG2 0.23 -0.04 0.03 -0.04 1.67 1.86 1a0dA1 ARG 41 HG3 0.04 0.14 -0.13 -0.04 1.67 1.67 1a0dA1 ARG 41 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1a0dA1 ARG 41 HD3 -0.03 -0.12 -0.09 -0.04 3.22 2.94 1a0dA1 PHE 42 H -0.04 0.04 -0.12 -0.55 8.34 7.66 1a0dA1 PHE 42 HA -0.09 0.15 0.50 -0.75 4.62 4.43 1a0dA1 PHE 42 HB2 0.06 0.01 0.10 -0.04 3.15 3.29 1a0dA1 PHE 42 HB3 0.20 -0.02 -0.01 -0.04 3.06 3.19 1a0dA1 PHE 42 HD2 -0.37 0.11 0.05 -0.04 7.28 7.03 1a0dA1 PHE 42 HE2 -0.76 -0.05 -0.00 -0.04 7.38 6.53 1a0dA1 PHE 42 HZ 0.05 -0.02 0.06 -0.04 7.32 7.37 1a0dA1 SER 43 H 0.13 0.41 0.27 -0.55 8.46 8.73 1a0dA1 SER 43 HA 0.16 0.40 0.66 -0.75 4.49 4.97 1a0dA1 SER 43 HB2 0.03 0.15 -0.33 -0.04 3.95 3.76 1a0dA1 SER 43 HB3 -0.07 -0.07 -0.29 -0.04 3.93 3.46 1a0dA1 VAL 44 H 0.07 0.51 0.32 -0.55 8.24 8.59 1a0dA1 VAL 44 HA 0.19 0.16 1.20 -0.75 4.13 4.92 1a0dA1 VAL 44 HB 0.25 0.02 0.11 -0.04 2.12 2.47 1a0dA1 VAL 44 HG13 0.26 0.06 -0.04 -0.04 0.97 1.20 1a0dA1 VAL 44 HG23 0.26 0.01 -0.20 -0.04 0.95 0.97 1a0dA1 ALA 45 H -0.18 0.33 0.16 -0.55 8.40 8.16 1a0dA1 ALA 45 HA -0.97 0.08 0.64 -0.75 4.34 3.33 1a0dA1 ALA 45 HB3 -1.62 0.00 0.04 -0.04 1.41 -0.20 1a0dA1 TYR 46 H -0.00 0.70 0.35 -0.55 8.29 8.79 1a0dA1 TYR 46 HA 0.26 0.10 0.32 -0.75 4.56 4.50 1a0dA1 TYR 46 HB2 0.42 0.28 0.23 -0.04 3.06 3.95 1a0dA1 TYR 46 HB3 0.45 -0.20 0.15 -0.04 2.98 3.34 1a0dA1 TYR 46 HD2 0.33 -0.03 -0.21 -0.04 7.15 7.20 1a0dA1 TYR 46 HE2 -0.15 0.12 -0.12 -0.04 6.85 6.66 1a0dA1 TRP 47 H 0.64 0.05 -0.12 -0.55 7.97 7.98 1a0dA1 TRP 47 HA 0.22 0.11 0.28 -0.75 4.62 4.48 1a0dA1 TRP 47 HB2 -0.01 0.08 -0.07 -0.04 3.23 3.18 1a0dA1 TRP 47 HB3 0.24 -0.07 0.05 -0.04 3.23 3.40 1a0dA1 TRP 47 HD1 -1.15 0.09 -0.11 -0.04 7.22 6.00 1a0dA1 TRP 47 HE1 -0.18 0.07 -0.09 -0.04 10.20 9.96 1a0dA1 TRP 47 HE3 0.22 -0.09 0.04 -0.04 7.59 7.72 1a0dA1 TRP 47 HZ2 0.09 0.03 -0.13 -0.04 7.44 7.39 1a0dA1 TRP 47 HZ3 -0.34 0.00 -0.57 -0.04 7.13 6.18 1a0dA1 TRP 47 HH2 -0.28 0.07 -0.21 -0.04 7.19 6.74 1a0dA1 HIS 48 H -0.69 0.09 -0.14 -0.55 8.41 7.12 1a0dA1 HIS 48 HA 0.13 -0.00 0.31 -0.75 4.63 4.32 1a0dA1 HIS 48 HB2 -0.30 0.05 0.16 -0.04 3.26 3.14 1a0dA1 HIS 48 HB3 -0.04 0.04 0.06 -0.04 3.20 3.21 1a0dA1 HIS 48 HD2 -0.00 -0.04 -0.21 -0.04 6.97 6.67 1a0dA1 HIS 48 HE1 0.19 0.00 -0.14 -0.04 7.75 7.76 1a0dA1 THR 49 H -0.31 0.36 -0.14 -0.55 8.28 7.65 1a0dA1 THR 49 HA -0.29 0.04 0.35 -0.75 4.39 3.74 1a0dA1 THR 49 HB -1.26 0.05 0.06 -0.04 4.32 3.13 1a0dA1 THR 49 HG23 -1.41 -0.01 -0.03 -0.04 1.22 -0.27 1a0dA1 PHE 50 H -0.33 0.63 0.03 -0.55 8.34 8.12 1a0dA1 PHE 50 HA -0.05 0.23 1.05 -0.75 4.62 5.09 1a0dA1 PHE 50 HB2 -0.76 0.04 0.02 -0.04 3.15 2.40 1a0dA1 PHE 50 HB3 -0.85 -0.03 0.08 -0.04 3.06 2.23 1a0dA1 PHE 50 HD2 -1.09 -0.01 -0.02 -0.04 7.28 6.11 1a0dA1 PHE 50 HE2 -0.47 -0.01 -0.12 -0.04 7.38 6.74 1a0dA1 PHE 50 HZ -0.70 0.03 -0.02 -0.04 7.32 6.59 1a0dA1 THR 51 H 0.16 0.35 0.09 -0.55 8.28 8.33 1a0dA1 THR 51 HA 0.25 0.23 0.96 -0.75 4.39 5.08 1a0dA1 THR 51 HB 0.20 -0.05 0.10 -0.04 4.32 4.53 1a0dA1 THR 51 HG23 0.31 0.01 -0.12 -0.04 1.22 1.38 1a0dA1 GLY 52 H 0.17 0.21 -0.00 -0.55 8.43 8.27 1a0dA1 GLY 52 HA2 0.20 -0.08 0.47 -0.51 4.01 4.09 1a0dA1 GLY 52 HA3 0.20 0.10 0.37 -0.51 4.01 4.17 1a0dA1 ASP 53 H 0.13 0.01 0.19 -0.55 8.40 8.19 1a0dA1 ASP 53 HA 0.10 0.35 0.93 -0.75 4.63 5.25 1a0dA1 ASP 53 HB2 0.06 -0.01 0.16 -0.04 2.71 2.89 1a0dA1 ASP 53 HB3 0.10 0.18 -0.07 -0.04 2.70 2.87 1a0dA1 GLY 54 H 0.11 0.11 0.04 -0.55 8.43 8.15 1a0dA1 GLY 54 HA2 0.09 0.09 0.29 -0.51 4.01 3.97 1a0dA1 GLY 54 HA3 0.08 0.06 0.42 -0.51 4.01 4.06 1a0dA1 SER 55 H 0.07 -0.12 -0.42 -0.55 8.46 7.45 1a0dA1 SER 55 HA 0.04 0.29 0.11 -0.75 4.49 4.18 1a0dA1 SER 55 HB2 0.02 0.13 0.02 -0.04 3.95 4.07 1a0dA1 SER 55 HB3 0.04 -0.08 -0.07 -0.04 3.93 3.78 1a0dA1 ASP 56 H 0.02 0.68 0.27 -0.55 8.40 8.82 1a0dA1 ASP 56 HA 0.03 0.14 0.52 -0.75 4.63 4.58 1a0dA1 ASP 56 HB2 0.06 0.21 -0.30 -0.04 2.71 2.64 1a0dA1 ASP 56 HB3 0.06 -0.10 0.10 -0.04 2.70 2.72 1a0dA1 PRO 57 HA -0.22 0.10 0.43 -0.51 4.44 4.23 1a0dA1 PRO 57 HB2 -0.44 0.02 -0.01 -0.04 2.28 1.80 1a0dA1 PRO 57 HB3 -0.44 0.05 0.10 -0.04 2.02 1.69 1a0dA1 PRO 57 HG2 -0.22 0.04 0.06 -0.04 2.03 1.87 1a0dA1 PRO 57 HG3 -0.15 0.05 0.06 -0.04 2.03 1.95 1a0dA1 PRO 57 HD2 -0.00 0.09 0.16 -0.04 3.68 3.89 1a0dA1 PRO 57 HD3 -0.04 0.16 0.19 -0.04 3.65 3.92 1a0dA1 PHE 58 H 0.12 -0.04 -0.53 -0.55 8.34 7.34 1a0dA1 PHE 58 HA -0.03 0.22 0.80 -0.75 4.62 4.85 1a0dA1 PHE 58 HB2 -0.04 -0.02 -0.03 -0.04 3.15 3.01 1a0dA1 PHE 58 HB3 -0.03 0.01 0.12 -0.04 3.06 3.12 1a0dA1 PHE 58 HD2 -0.07 -0.02 -0.05 -0.04 7.28 7.09 1a0dA1 PHE 58 HE2 -0.13 -0.01 -0.04 -0.04 7.38 7.16 1a0dA1 PHE 58 HZ -0.10 -0.00 -0.04 -0.04 7.32 7.14 1a0dA1 GLY 59 H 0.04 0.33 -0.08 -0.55 8.43 8.17 1a0dA1 GLY 59 HA2 0.04 0.17 0.96 -0.51 4.01 4.68 1a0dA1 GLY 59 HA3 0.05 0.03 0.24 -0.51 4.01 3.83 1a0dA1 ALA 60 H 0.01 0.12 0.12 -0.55 8.40 8.09 1a0dA1 ALA 60 HA 0.00 0.06 0.53 -0.75 4.34 4.18 1a0dA1 ALA 60 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1a0dA1 GLY 61 H 0.01 0.07 0.13 -0.55 8.43 8.09 1a0dA1 GLY 61 HA2 0.03 0.00 0.24 -0.51 4.01 3.78 1a0dA1 GLY 61 HA3 0.03 -0.01 0.35 -0.51 4.01 3.86 1a0dA1 ASN 62 H 0.02 0.20 0.26 -0.55 8.53 8.46 1a0dA1 ASN 62 HA -0.07 0.20 0.97 -0.75 4.76 5.11 1a0dA1 ASN 62 HB2 -0.21 -0.06 0.09 -0.04 2.88 2.66 1a0dA1 ASN 62 HB3 -0.06 0.03 -0.10 -0.04 2.79 2.62 1a0dA1 ASN 62 HD21 0.16 0.49 0.07 -0.04 7.03 7.71 1a0dA1 ASN 62 HD22 -0.20 -0.11 -0.01 -0.04 7.74 7.38 1a0dA1 MET 63 H 0.03 0.28 0.05 -0.55 8.47 8.29 1a0dA1 MET 63 HA 0.12 0.07 0.47 -0.75 4.52 4.42 1a0dA1 MET 63 HB2 0.05 -0.03 -0.01 -0.04 2.15 2.12 1a0dA1 MET 63 HB3 0.03 0.08 -0.17 -0.04 2.03 1.93 1a0dA1 MET 63 HG2 0.09 -0.12 -0.72 -0.04 2.63 1.84 1a0dA1 MET 63 HG3 0.09 0.05 -0.30 -0.04 2.56 2.36 1a0dA1 MET 63 HE3 0.12 0.02 -0.23 -0.04 2.10 1.97 1a0dA1 ILE 64 H 0.09 0.60 0.28 -0.55 8.25 8.67 1a0dA1 ILE 64 HA -0.06 0.12 0.84 -0.75 4.18 4.32 1a0dA1 ILE 64 HB 0.09 0.04 0.32 -0.04 1.89 2.29 1a0dA1 ILE 64 HG12 -0.00 0.00 -0.02 -0.04 1.49 1.43 1a0dA1 ILE 64 HG13 0.07 0.16 -0.05 -0.04 1.21 1.35 1a0dA1 ILE 64 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.76 1a0dA1 ILE 64 HD13 0.17 -0.04 -0.01 -0.04 0.88 0.97 1a0dA1 ARG 65 H -0.25 0.26 0.12 -0.55 8.46 8.05 1a0dA1 ARG 65 HA -0.48 0.20 0.82 -0.75 4.34 4.11 1a0dA1 ARG 65 HB2 -0.65 0.05 -0.08 -0.04 1.90 1.18 1a0dA1 ARG 65 HB3 -2.34 -0.10 -0.01 -0.04 1.80 -0.69 1a0dA1 ARG 65 HG2 -0.83 -0.02 0.05 -0.04 1.67 0.83 1a0dA1 ARG 65 HG3 -0.31 0.22 -0.13 -0.04 1.67 1.42 1a0dA1 ARG 65 HD2 -0.07 -0.04 -0.26 -0.04 3.22 2.81 1a0dA1 ARG 65 HD3 0.23 0.08 -0.10 -0.04 3.22 3.39 1a0dA1 PRO 66 HA -0.14 0.08 0.49 -0.51 4.44 4.37 1a0dA1 PRO 66 HB2 0.20 0.05 0.08 -0.04 2.28 2.58 1a0dA1 PRO 66 HB3 -0.07 0.08 0.21 -0.04 2.02 2.19 1a0dA1 PRO 66 HG2 0.10 -0.03 0.11 -0.04 2.03 2.17 1a0dA1 PRO 66 HG3 -0.25 0.11 0.10 -0.04 2.03 1.94 1a0dA1 PRO 66 HD2 -0.98 0.14 0.26 -0.04 3.68 3.05 1a0dA1 PRO 66 HD3 -0.29 0.14 0.21 -0.04 3.65 3.67 1a0dA1 TRP 67 H -0.63 0.15 -0.22 -0.55 7.97 6.73 1a0dA1 TRP 67 HA 0.27 0.12 0.53 -0.75 4.62 4.78 1a0dA1 TRP 67 HB2 0.14 -0.00 0.11 -0.04 3.23 3.43 1a0dA1 TRP 67 HB3 -0.07 -0.00 -0.02 -0.04 3.23 3.10 1a0dA1 TRP 67 HD1 0.06 -0.01 -0.24 -0.04 7.22 6.99 1a0dA1 TRP 67 HE1 0.05 0.16 -0.04 -0.04 10.20 10.32 1a0dA1 TRP 67 HE3 -0.35 -0.05 0.00 -0.04 7.59 7.15 1a0dA1 TRP 67 HZ2 0.04 0.14 0.07 -0.04 7.44 7.65 1a0dA1 TRP 67 HZ3 -0.01 -0.04 0.01 -0.04 7.13 7.05 1a0dA1 TRP 67 HH2 0.18 0.05 0.04 -0.04 7.19 7.42 1a0dA1 ASN 68 H -0.24 0.38 -0.52 -0.55 8.53 7.61 1a0dA1 ASN 68 HA 0.08 0.11 0.38 -0.75 4.76 4.58 1a0dA1 ASN 68 HB2 -0.15 0.12 0.12 -0.04 2.88 2.92 1a0dA1 ASN 68 HB3 -0.06 -0.01 0.01 -0.04 2.79 2.69 1a0dA1 ASN 68 HD21 -0.17 0.11 0.00 -0.04 7.03 6.93 1a0dA1 ASN 68 HD22 -0.16 -0.03 0.16 -0.04 7.74 7.66 1a0dA1 LYS 69 H -0.13 0.17 -0.23 -0.55 8.42 7.67 1a0dA1 LYS 69 HA -0.10 0.06 0.46 -0.75 4.32 3.98 1a0dA1 LYS 69 HB2 -0.27 -0.04 0.03 -0.04 1.87 1.55 1a0dA1 LYS 69 HB3 -0.18 -0.00 0.10 -0.04 1.79 1.66 1a0dA1 LYS 69 HG2 -0.35 0.01 0.05 -0.04 1.46 1.12 1a0dA1 LYS 69 HG3 -1.24 -0.04 -0.09 -0.04 1.46 0.05 1a0dA1 LYS 69 HD2 -0.18 -0.01 0.06 -0.04 1.69 1.52 1a0dA1 LYS 69 HD3 -0.20 0.08 0.07 -0.04 1.68 1.59 1a0dA1 LYS 69 HE2 -0.38 -0.03 -0.02 -0.04 2.99 2.52 1a0dA1 LYS 69 HE3 -0.23 -0.03 -0.01 -0.04 2.99 2.68 1a0dA1 TYR 70 H -0.00 0.26 -0.38 -0.55 8.29 7.61 1a0dA1 TYR 70 HA 0.06 0.06 0.56 -0.75 4.56 4.49 1a0dA1 TYR 70 HB2 0.14 0.14 -0.06 -0.04 3.06 3.24 1a0dA1 TYR 70 HB3 0.08 -0.16 -0.17 -0.04 2.98 2.70 1a0dA1 TYR 70 HD2 0.15 0.05 -0.00 -0.04 7.15 7.30 1a0dA1 TYR 70 HE2 0.17 0.00 -0.03 -0.04 6.85 6.95 1a0dA1 SER 71 H 0.21 0.11 0.19 -0.55 8.46 8.42 1a0dA1 SER 71 HA 0.12 0.28 0.87 -0.75 4.49 5.01 1a0dA1 SER 71 HB2 0.08 -0.06 -0.00 -0.04 3.95 3.93 1a0dA1 SER 71 HB3 0.07 -0.06 0.13 -0.04 3.93 4.03 1a0dA1 GLY 72 H 0.07 0.19 0.14 -0.55 8.43 8.29 1a0dA1 GLY 72 HA2 0.05 0.11 0.35 -0.51 4.01 4.01 1a0dA1 GLY 72 HA3 0.05 -0.00 0.42 -0.51 4.01 3.96 1a0dA1 MET 73 H 0.03 0.15 0.22 -0.55 8.47 8.33 1a0dA1 MET 73 HA 0.01 0.10 0.51 -0.75 4.52 4.39 1a0dA1 MET 73 HB2 0.01 -0.00 0.15 -0.04 2.15 2.27 1a0dA1 MET 73 HB3 -0.00 0.06 0.07 -0.04 2.03 2.12 1a0dA1 MET 73 HG2 0.02 -0.06 0.10 -0.04 2.63 2.65 1a0dA1 MET 73 HG3 0.01 0.04 0.06 -0.04 2.56 2.63 1a0dA1 MET 73 HE3 0.00 0.05 0.07 -0.04 2.10 2.17 1a0dA1 ASP 74 H 0.02 0.17 -0.05 -0.55 8.40 8.00 1a0dA1 ASP 74 HA -0.10 0.07 0.49 -0.75 4.63 4.33 1a0dA1 ASP 74 HB2 0.09 0.06 0.15 -0.04 2.71 2.97 1a0dA1 ASP 74 HB3 -0.16 0.02 0.06 -0.04 2.70 2.58 1a0dA1 LEU 75 H 0.07 0.45 -0.41 -0.55 8.37 7.94 1a0dA1 LEU 75 HA 0.13 0.05 0.37 -0.75 4.35 4.15 1a0dA1 LEU 75 HB2 0.19 -0.03 -0.51 -0.04 1.64 1.25 1a0dA1 LEU 75 HB3 0.10 0.15 -0.20 -0.04 1.64 1.65 1a0dA1 LEU 75 HG 0.11 -0.00 -0.28 -0.04 1.64 1.43 1a0dA1 LEU 75 HD13 0.38 0.01 -0.00 -0.04 0.93 1.28 1a0dA1 LEU 75 HD23 0.17 0.04 -0.05 -0.04 0.89 1.00 1a0dA1 ALA 76 H 0.00 0.31 -0.18 -0.55 8.40 7.98 1a0dA1 ALA 76 HA -0.03 0.10 0.35 -0.75 4.34 4.01 1a0dA1 ALA 76 HB3 -0.01 0.05 0.14 -0.04 1.41 1.55 1a0dA1 LYS 77 H -0.07 0.59 -0.11 -0.55 8.42 8.28 1a0dA1 LYS 77 HA -0.09 0.04 0.40 -0.75 4.32 3.92 1a0dA1 LYS 77 HB2 -0.11 0.06 0.18 -0.04 1.87 1.97 1a0dA1 LYS 77 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.68 1a0dA1 LYS 77 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.39 1a0dA1 LYS 77 HG3 -0.04 0.22 0.10 -0.04 1.46 1.70 1a0dA1 LYS 77 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1a0dA1 LYS 77 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 1a0dA1 LYS 77 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1a0dA1 LYS 77 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1a0dA1 ALA 78 H -0.17 0.65 -0.09 -0.55 8.40 8.24 1a0dA1 ALA 78 HA -0.08 -0.03 0.37 -0.75 4.34 3.84 1a0dA1 ALA 78 HB3 -0.09 0.02 0.13 -0.04 1.41 1.43 1a0dA1 ARG 79 H -0.28 0.65 -0.24 -0.55 8.46 8.03 1a0dA1 ARG 79 HA -1.05 -0.06 0.38 -0.75 4.34 2.86 1a0dA1 ARG 79 HB2 -0.23 0.21 0.14 -0.04 1.90 1.98 1a0dA1 ARG 79 HB3 -0.51 -0.09 0.00 -0.04 1.80 1.15 1a0dA1 ARG 79 HG2 -1.33 -0.08 0.05 -0.04 1.67 0.27 1a0dA1 ARG 79 HG3 -0.37 0.17 0.07 -0.04 1.67 1.50 1a0dA1 ARG 79 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.06 1a0dA1 ARG 79 HD3 -0.12 -0.06 -0.14 -0.04 3.22 2.86 1a0dA1 VAL 80 H -0.26 0.44 -0.24 -0.55 8.24 7.63 1a0dA1 VAL 80 HA -0.28 -0.02 0.38 -0.75 4.13 3.46 1a0dA1 VAL 80 HB -0.21 0.11 0.16 -0.04 2.12 2.14 1a0dA1 VAL 80 HG13 -0.28 -0.02 -0.18 -0.04 0.97 0.45 1a0dA1 VAL 80 HG23 -0.09 0.07 0.05 -0.04 0.95 0.94 1a0dA1 GLU 81 H -0.25 0.53 -0.03 -0.55 8.60 8.30 1a0dA1 GLU 81 HA -0.17 0.04 0.39 -0.75 4.29 3.81 1a0dA1 GLU 81 HB2 0.01 0.14 0.18 -0.04 2.09 2.38 1a0dA1 GLU 81 HB3 0.22 -0.07 -0.01 -0.04 1.99 2.09 1a0dA1 GLU 81 HG2 0.17 -0.01 0.03 -0.04 2.34 2.50 1a0dA1 GLU 81 HG3 -0.01 0.12 0.05 -0.04 2.34 2.46 1a0dA1 ALA 82 H -0.59 0.69 -0.08 -0.55 8.40 7.88 1a0dA1 ALA 82 HA -0.18 -0.08 0.41 -0.75 4.34 3.73 1a0dA1 ALA 82 HB3 -0.93 0.02 0.09 -0.04 1.41 0.54 1a0dA1 ALA 83 H -0.95 0.76 -0.16 -0.55 8.40 7.51 1a0dA1 ALA 83 HA -2.06 -0.06 0.31 -0.75 4.34 1.78 1a0dA1 ALA 83 HB3 -1.44 0.04 0.11 -0.04 1.41 0.08 1a0dA1 PHE 84 H -0.41 0.64 -0.06 -0.55 8.34 7.95 1a0dA1 PHE 84 HA -0.34 -0.02 0.33 -0.75 4.62 3.84 1a0dA1 PHE 84 HB2 -0.26 0.13 0.13 -0.04 3.15 3.11 1a0dA1 PHE 84 HB3 0.07 -0.02 0.01 -0.04 3.06 3.09 1a0dA1 PHE 84 HD2 -0.23 0.11 -0.00 -0.04 7.28 7.11 1a0dA1 PHE 84 HE2 -0.07 0.03 -0.10 -0.04 7.38 7.19 1a0dA1 PHE 84 HZ 0.03 0.02 -0.11 -0.04 7.32 7.22 1a0dA1 GLU 85 H -0.03 0.47 -0.27 -0.55 8.60 8.22 1a0dA1 GLU 85 HA 0.17 0.04 0.52 -0.75 4.29 4.25 1a0dA1 GLU 85 HB2 0.22 0.07 0.14 -0.04 2.09 2.47 1a0dA1 GLU 85 HB3 0.32 0.10 0.20 -0.04 1.99 2.57 1a0dA1 GLU 85 HG2 0.36 0.01 -0.08 -0.04 2.34 2.58 1a0dA1 GLU 85 HG3 0.22 0.03 0.08 -0.04 2.34 2.62 1a0dA1 PHE 86 H 0.09 0.69 -0.02 -0.55 8.34 8.54 1a0dA1 PHE 86 HA -0.03 -0.04 0.36 -0.75 4.62 4.16 1a0dA1 PHE 86 HB2 -0.02 0.00 0.10 -0.04 3.15 3.19 1a0dA1 PHE 86 HB3 -0.24 0.19 0.18 -0.04 3.06 3.15 1a0dA1 PHE 86 HD2 -0.60 0.01 -0.11 -0.04 7.28 6.54 1a0dA1 PHE 86 HE2 -1.22 -0.07 -0.12 -0.04 7.38 5.93 1a0dA1 PHE 86 HZ -1.07 0.07 -0.10 -0.04 7.32 6.19 1a0dA1 PHE 87 H -0.27 0.63 -0.05 -0.55 8.34 8.09 1a0dA1 PHE 87 HA -0.02 -0.05 0.35 -0.75 4.62 4.15 1a0dA1 PHE 87 HB2 -0.06 0.13 0.11 -0.04 3.15 3.29 1a0dA1 PHE 87 HB3 -0.05 0.05 -0.01 -0.04 3.06 3.01 1a0dA1 PHE 87 HD2 -0.44 -0.03 -0.10 -0.04 7.28 6.67 1a0dA1 PHE 87 HE2 -0.88 -0.05 -0.13 -0.04 7.38 6.28 1a0dA1 PHE 87 HZ -0.28 -0.08 -0.10 -0.04 7.32 6.82 1a0dA1 GLU 88 H 0.17 0.54 -0.20 -0.55 8.60 8.56 1a0dA1 GLU 88 HA 0.13 0.01 0.52 -0.75 4.29 4.20 1a0dA1 GLU 88 HB2 0.16 0.01 0.17 -0.04 2.09 2.38 1a0dA1 GLU 88 HB3 0.13 0.14 0.27 -0.04 1.99 2.49 1a0dA1 GLU 88 HG2 0.08 -0.01 -0.20 -0.04 2.34 2.17 1a0dA1 GLU 88 HG3 0.09 -0.04 0.02 -0.04 2.34 2.37 1a0dA1 LYS 89 H 0.07 0.60 0.02 -0.55 8.42 8.55 1a0dA1 LYS 89 HA 0.03 -0.02 0.42 -0.75 4.32 4.00 1a0dA1 LYS 89 HB2 0.07 0.05 0.08 -0.04 1.87 2.02 1a0dA1 LYS 89 HB3 -0.04 -0.05 -0.08 -0.04 1.79 1.58 1a0dA1 LYS 89 HG2 0.05 -0.08 -0.02 -0.04 1.46 1.36 1a0dA1 LYS 89 HG3 0.12 0.19 0.06 -0.04 1.46 1.79 1a0dA1 LYS 89 HD2 0.18 -0.12 -0.07 -0.04 1.69 1.64 1a0dA1 LYS 89 HD3 -0.08 -0.04 -0.32 -0.04 1.68 1.21 1a0dA1 LYS 89 HE2 0.04 0.71 0.14 -0.04 2.99 3.84 1a0dA1 LYS 89 HE3 0.05 -0.16 0.01 -0.04 2.99 2.84 1a0dA1 LEU 90 H -0.07 0.46 -0.28 -0.55 8.37 7.93 1a0dA1 LEU 90 HA 0.03 0.07 0.74 -0.75 4.35 4.44 1a0dA1 LEU 90 HB2 -0.66 0.09 0.05 -0.04 1.64 1.08 1a0dA1 LEU 90 HB3 -0.16 -0.03 -0.09 -0.04 1.64 1.32 1a0dA1 LEU 90 HG -0.09 -0.04 -0.06 -0.04 1.64 1.41 1a0dA1 LEU 90 HD13 0.15 -0.00 0.03 -0.04 0.93 1.07 1a0dA1 LEU 90 HD23 -0.81 -0.03 -0.04 -0.04 0.89 -0.03 1a0dA1 ASN 91 H 0.09 0.37 -0.14 -0.55 8.53 8.30 1a0dA1 ASN 91 HA 0.12 0.04 0.32 -0.75 4.76 4.49 1a0dA1 ASN 91 HB2 0.20 0.04 -0.46 -0.04 2.88 2.62 1a0dA1 ASN 91 HB3 0.28 0.10 0.22 -0.04 2.79 3.35 1a0dA1 ASN 91 HD21 0.09 -0.09 0.04 -0.04 7.03 7.03 1a0dA1 ASN 91 HD22 0.19 0.01 0.04 -0.04 7.74 7.94 1a0dA1 ILE 92 H 0.11 0.33 0.09 -0.55 8.25 8.24 1a0dA1 ILE 92 HA 0.16 0.17 0.68 -0.75 4.18 4.44 1a0dA1 ILE 92 HB 0.05 -0.05 0.07 -0.04 1.89 1.92 1a0dA1 ILE 92 HG12 0.16 -0.05 -0.16 -0.04 1.49 1.40 1a0dA1 ILE 92 HG13 0.12 0.08 -0.44 -0.04 1.21 0.92 1a0dA1 ILE 92 HG23 0.15 -0.10 -0.16 -0.04 0.93 0.78 1a0dA1 ILE 92 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 1a0dA1 PRO 93 HA -0.20 0.10 0.39 -0.51 4.44 4.22 1a0dA1 PRO 93 HB2 -0.21 0.09 -0.07 -0.04 2.28 2.04 1a0dA1 PRO 93 HB3 -0.32 0.03 0.07 -0.04 2.02 1.76 1a0dA1 PRO 93 HG2 0.13 -0.07 0.13 -0.04 2.03 2.17 1a0dA1 PRO 93 HG3 0.05 0.03 0.08 -0.04 2.03 2.16 1a0dA1 PRO 93 HD2 0.23 0.30 0.23 -0.04 3.68 4.39 1a0dA1 PRO 93 HD3 0.20 0.20 0.35 -0.04 3.65 4.36 1a0dA1 PHE 94 H 0.09 0.24 -0.01 -0.55 8.34 8.11 1a0dA1 PHE 94 HA 0.04 0.34 1.00 -0.75 4.62 5.25 1a0dA1 PHE 94 HB2 -0.03 0.02 -0.10 -0.04 3.15 3.00 1a0dA1 PHE 94 HB3 -0.07 -0.16 0.11 -0.04 3.06 2.90 1a0dA1 PHE 94 HD2 0.01 0.04 -0.35 -0.04 7.28 6.94 1a0dA1 PHE 94 HE2 0.02 0.00 -0.08 -0.04 7.38 7.28 1a0dA1 PHE 94 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 1a0dA1 PHE 95 H 0.19 0.50 0.42 -0.55 8.34 8.90 1a0dA1 PHE 95 HA -0.15 -0.05 0.63 -0.75 4.62 4.29 1a0dA1 PHE 95 HB2 0.02 0.04 0.21 -0.04 3.15 3.37 1a0dA1 PHE 95 HB3 -0.76 0.06 -0.08 -0.04 3.06 2.24 1a0dA1 PHE 95 HD2 0.13 0.04 -0.19 -0.04 7.28 7.22 1a0dA1 PHE 95 HE2 0.15 0.02 -0.30 -0.04 7.38 7.20 1a0dA1 PHE 95 HZ 0.28 0.04 -0.17 -0.04 7.32 7.43 1a0dA1 CYS 96 H -0.08 0.52 0.38 -0.55 8.50 8.78 1a0dA1 CYS 96 HA -0.67 0.36 0.94 -0.75 4.58 4.46 1a0dA1 CYS 96 HB2 -0.71 -0.14 -0.07 -0.04 2.97 2.00 1a0dA1 CYS 96 HB3 -1.49 0.00 -0.00 -0.04 2.97 1.44 1a0dA1 PHE 97 H -0.51 0.46 0.34 -0.55 8.34 8.08 1a0dA1 PHE 97 HA 0.55 -0.09 0.62 -0.75 4.62 4.95 1a0dA1 PHE 97 HB2 0.01 0.03 0.07 -0.04 3.15 3.21 1a0dA1 PHE 97 HB3 0.11 0.12 -0.18 -0.04 3.06 3.07 1a0dA1 PHE 97 HD2 -0.13 -0.00 -0.50 -0.04 7.28 6.61 1a0dA1 PHE 97 HE2 -0.09 0.04 -0.16 -0.04 7.38 7.13 1a0dA1 PHE 97 HZ 0.01 0.08 -0.13 -0.04 7.32 7.24 1a0dA1 HIS 98 H 0.49 0.10 0.17 -0.55 8.41 8.62 1a0dA1 HIS 98 HA 0.04 0.35 0.83 -0.75 4.63 5.09 1a0dA1 HIS 98 HB2 0.05 -0.05 0.02 -0.04 3.26 3.24 1a0dA1 HIS 98 HB3 -0.03 -0.12 0.04 -0.04 3.20 3.05 1a0dA1 HIS 98 HD2 -0.01 0.00 -0.27 -0.04 6.97 6.64 1a0dA1 HIS 98 HE1 -2.26 0.03 -0.12 -0.04 7.75 5.36 1a0dA1 ASP 99 H 0.17 0.43 0.32 -0.55 8.40 8.78 1a0dA1 ASP 99 HA 0.24 0.15 0.41 -0.75 4.63 4.67 1a0dA1 ASP 99 HB2 0.12 0.07 0.05 -0.04 2.71 2.91 1a0dA1 ASP 99 HB3 0.14 0.12 0.16 -0.04 2.70 3.08 1a0dA1 VAL 100 H 0.10 -0.03 -0.13 -0.55 8.24 7.62 1a0dA1 VAL 100 HA 0.07 0.27 0.35 -0.75 4.13 4.06 1a0dA1 VAL 100 HB 0.04 0.08 0.09 -0.04 2.12 2.29 1a0dA1 VAL 100 HG13 0.03 -0.03 0.06 -0.04 0.97 0.99 1a0dA1 VAL 100 HG23 -0.05 -0.03 -0.12 -0.04 0.95 0.71 1a0dA1 ASP 101 H 0.17 0.31 -0.52 -0.55 8.40 7.81 1a0dA1 ASP 101 HA 0.19 0.11 0.50 -0.75 4.63 4.67 1a0dA1 ASP 101 HB2 0.22 0.16 0.09 -0.04 2.71 3.14 1a0dA1 ASP 101 HB3 0.43 0.04 -0.11 -0.04 2.70 3.02 1a0dA1 ILE 102 H -0.06 0.23 -0.11 -0.55 8.25 7.75 1a0dA1 ILE 102 HA -0.28 0.20 0.62 -0.75 4.18 3.95 1a0dA1 ILE 102 HB -0.41 0.03 -0.03 -0.04 1.89 1.45 1a0dA1 ILE 102 HG12 -0.16 -0.00 0.09 -0.04 1.49 1.37 1a0dA1 ILE 102 HG13 -0.13 0.06 -0.07 -0.04 1.21 1.02 1a0dA1 ILE 102 HG23 -1.22 -0.01 -0.12 -0.04 0.93 -0.46 1a0dA1 ILE 102 HD13 -0.41 -0.02 -0.11 -0.04 0.88 0.30 1a0dA1 ALA 103 H -0.01 0.28 -0.04 -0.55 8.40 8.08 1a0dA1 ALA 103 HA -0.00 0.19 0.72 -0.75 4.34 4.49 1a0dA1 ALA 103 HB3 0.00 -0.01 -0.20 -0.04 1.41 1.17 1a0dA1 PRO 104 HA 0.05 0.06 0.53 -0.51 4.44 4.57 1a0dA1 PRO 104 HB2 0.04 0.08 -0.03 -0.04 2.28 2.33 1a0dA1 PRO 104 HB3 0.05 0.04 0.02 -0.04 2.02 2.09 1a0dA1 PRO 104 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 1a0dA1 PRO 104 HG3 0.03 -0.09 -0.09 -0.04 2.03 1.85 1a0dA1 PRO 104 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 1a0dA1 PRO 104 HD3 0.02 0.18 0.04 -0.04 3.65 3.86 1a0dA1 GLU 105 H 0.06 0.10 0.17 -0.55 8.60 8.38 1a0dA1 GLU 105 HA 0.06 0.01 0.47 -0.75 4.29 4.08 1a0dA1 GLU 105 HB2 0.07 0.00 0.14 -0.04 2.09 2.27 1a0dA1 GLU 105 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 1a0dA1 GLU 105 HG2 0.05 0.14 -0.02 -0.04 2.34 2.46 1a0dA1 GLU 105 HG3 0.07 -0.07 0.07 -0.04 2.34 2.36 1a0dA1 GLY 106 H 0.04 0.00 0.12 -0.55 8.43 8.04 1a0dA1 GLY 106 HA2 0.03 0.23 0.62 -0.51 4.01 4.38 1a0dA1 GLY 106 HA3 0.02 -0.12 0.29 -0.51 4.01 3.69 1a0dA1 GLU 107 H 0.02 0.12 0.17 -0.55 8.60 8.35 1a0dA1 GLU 107 HA 0.02 0.20 0.65 -0.75 4.29 4.40 1a0dA1 GLU 107 HB2 0.02 0.02 0.13 -0.04 2.09 2.21 1a0dA1 GLU 107 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1a0dA1 GLU 107 HG2 0.01 -0.01 0.10 -0.04 2.34 2.40 1a0dA1 GLU 107 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1a0dA1 THR 108 H 0.00 0.01 0.02 -0.55 8.28 7.77 1a0dA1 THR 108 HA 0.01 0.31 0.83 -0.75 4.39 4.78 1a0dA1 THR 108 HB -0.02 -0.04 0.11 -0.04 4.32 4.33 1a0dA1 THR 108 HG23 0.00 0.05 -0.12 -0.04 1.22 1.11 1a0dA1 LEU 109 H -0.03 0.25 0.12 -0.55 8.37 8.16 1a0dA1 LEU 109 HA -0.18 0.07 0.33 -0.75 4.35 3.82 1a0dA1 LEU 109 HB2 -0.26 0.05 0.12 -0.04 1.64 1.51 1a0dA1 LEU 109 HB3 -0.28 0.02 0.10 -0.04 1.64 1.43 1a0dA1 LEU 109 HG -1.07 0.02 -0.15 -0.04 1.64 0.41 1a0dA1 LEU 109 HD13 -0.55 -0.00 -0.00 -0.04 0.93 0.33 1a0dA1 LEU 109 HD23 -0.47 0.02 -0.02 -0.04 0.89 0.38 1a0dA1 LYS 110 H -0.13 0.09 -0.17 -0.55 8.42 7.66 1a0dA1 LYS 110 HA -0.12 0.13 0.38 -0.75 4.32 3.95 1a0dA1 GLU 111 H -0.03 0.04 -0.26 -0.55 8.60 7.80 1a0dA1 GLU 111 HA 0.02 0.11 0.46 -0.75 4.29 4.12 1a0dA1 GLU 111 HB2 -0.00 -0.02 0.24 -0.04 2.09 2.27 1a0dA1 GLU 111 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 1a0dA1 GLU 111 HG2 0.01 0.10 0.06 -0.04 2.34 2.47 1a0dA1 GLU 111 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 1a0dA1 THR 112 H -0.02 0.43 -0.00 -0.55 8.28 8.14 1a0dA1 THR 112 HA 0.05 0.08 0.41 -0.75 4.39 4.18 1a0dA1 THR 112 HB -0.06 0.17 0.14 -0.04 4.32 4.52 1a0dA1 THR 112 HG23 0.11 0.02 -0.14 -0.04 1.22 1.17 1a0dA1 TYR 113 H 0.02 0.54 -0.22 -0.55 8.29 8.08 1a0dA1 TYR 113 HA 0.01 -0.00 0.42 -0.75 4.56 4.23 1a0dA1 TYR 113 HB2 -0.00 0.15 0.15 -0.04 3.06 3.32 1a0dA1 TYR 113 HB3 0.00 0.00 -0.01 -0.04 2.98 2.93 1a0dA1 TYR 113 HD2 -0.01 -0.03 -0.06 -0.04 7.15 7.01 1a0dA1 TYR 113 HE2 -0.05 -0.02 -0.06 -0.04 6.85 6.68 1a0dA1 LYS 114 H 0.11 0.42 -0.15 -0.55 8.42 8.25 1a0dA1 LYS 114 HA 0.07 0.03 0.41 -0.75 4.32 4.07 1a0dA1 ASN 115 H 0.06 0.48 -0.01 -0.55 8.53 8.51 1a0dA1 ASN 115 HA 0.03 -0.02 0.30 -0.75 4.76 4.31 1a0dA1 ASN 115 HB2 0.05 0.13 0.08 -0.04 2.88 3.10 1a0dA1 ASN 115 HB3 0.03 -0.03 0.00 -0.04 2.79 2.75 1a0dA1 ASN 115 HD21 0.03 -0.09 -0.04 -0.04 7.03 6.88 1a0dA1 ASN 115 HD22 0.03 0.03 -0.01 -0.04 7.74 7.74 1a0dA1 LEU 116 H 0.07 0.49 -0.29 -0.55 8.37 8.10 1a0dA1 LEU 116 HA 0.02 0.00 0.37 -0.75 4.35 3.99 1a0dA1 LEU 116 HB2 0.10 0.22 0.12 -0.04 1.64 2.04 1a0dA1 LEU 116 HB3 0.05 0.07 0.12 -0.04 1.64 1.85 1a0dA1 LEU 116 HG 0.05 0.01 -0.06 -0.04 1.64 1.60 1a0dA1 LEU 116 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1a0dA1 LEU 116 HD23 0.10 -0.03 -0.07 -0.04 0.89 0.85 1a0dA1 ASP 117 H 0.04 0.66 -0.02 -0.55 8.40 8.54 1a0dA1 ASP 117 HA 0.01 -0.02 0.27 -0.75 4.63 4.14 1a0dA1 ASP 117 HB2 0.03 0.10 0.20 -0.04 2.71 3.00 1a0dA1 ASP 117 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1a0dA1 ILE 118 H 0.02 0.56 -0.13 -0.55 8.25 8.15 1a0dA1 ILE 118 HA 0.01 0.00 0.41 -0.75 4.18 3.85 1a0dA1 ILE 118 HB 0.01 0.15 0.16 -0.04 1.89 2.17 1a0dA1 ILE 118 HG12 0.01 -0.03 0.03 -0.04 1.49 1.47 1a0dA1 ILE 118 HG13 0.02 0.13 0.06 -0.04 1.21 1.38 1a0dA1 ILE 118 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.72 1a0dA1 ILE 118 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.76 1a0dA1 ILE 119 H -0.00 0.54 -0.05 -0.55 8.25 8.20 1a0dA1 ILE 119 HA -0.02 -0.01 0.45 -0.75 4.18 3.85 1a0dA1 ILE 119 HB -0.04 0.07 0.10 -0.04 1.89 1.97 1a0dA1 ILE 119 HG12 -0.02 0.02 0.10 -0.04 1.49 1.56 1a0dA1 ILE 119 HG13 -0.04 0.08 0.05 -0.04 1.21 1.26 1a0dA1 ILE 119 HG23 -0.11 0.02 -0.15 -0.04 0.93 0.64 1a0dA1 ILE 119 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1a0dA1 VAL 120 H -0.00 0.75 -0.07 -0.55 8.24 8.37 1a0dA1 VAL 120 HA 0.01 -0.02 0.39 -0.75 4.13 3.76 1a0dA1 VAL 120 HB 0.02 0.08 0.07 -0.04 2.12 2.25 1a0dA1 VAL 120 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.89 1a0dA1 VAL 120 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 1a0dA1 ASP 121 H 0.02 0.67 -0.15 -0.55 8.40 8.39 1a0dA1 ASP 121 HA 0.03 -0.01 0.37 -0.75 4.63 4.27 1a0dA1 ASP 121 HB2 0.02 0.23 0.22 -0.04 2.71 3.13 1a0dA1 ASP 121 HB3 0.02 -0.07 0.00 -0.04 2.70 2.62 1a0dA1 MET 122 H 0.03 0.40 -0.18 -0.55 8.47 8.18 1a0dA1 MET 122 HA 0.09 0.03 0.36 -0.75 4.52 4.24 1a0dA1 MET 122 HB2 0.03 -0.02 0.12 -0.04 2.15 2.24 1a0dA1 MET 122 HB3 0.01 0.13 0.14 -0.04 2.03 2.26 1a0dA1 MET 122 HG2 0.04 0.01 -0.16 -0.04 2.63 2.48 1a0dA1 MET 122 HG3 0.17 -0.00 0.04 -0.04 2.56 2.72 1a0dA1 MET 122 HE3 -0.04 0.02 0.02 -0.04 2.10 2.06 1a0dA1 ILE 123 H 0.04 0.53 -0.15 -0.55 8.25 8.12 1a0dA1 ILE 123 HA 0.09 0.00 0.33 -0.75 4.18 3.85 1a0dA1 ILE 123 HB 0.09 0.06 0.13 -0.04 1.89 2.13 1a0dA1 ILE 123 HG12 0.13 -0.05 -0.04 -0.04 1.49 1.50 1a0dA1 ILE 123 HG13 -0.01 0.13 -0.00 -0.04 1.21 1.28 1a0dA1 ILE 123 HG23 0.38 -0.02 -0.15 -0.04 0.93 1.10 1a0dA1 ILE 123 HD13 -0.22 -0.04 -0.13 -0.04 0.88 0.46 1a0dA1 GLU 124 H 0.09 0.70 -0.12 -0.55 8.60 8.71 1a0dA1 GLU 124 HA 0.13 0.01 0.28 -0.75 4.29 3.95 1a0dA1 GLU 124 HB2 0.08 0.01 0.09 -0.04 2.09 2.22 1a0dA1 GLU 124 HB3 0.06 0.11 0.17 -0.04 1.99 2.28 1a0dA1 GLU 124 HG2 0.05 -0.06 -0.21 -0.04 2.34 2.08 1a0dA1 GLU 124 HG3 0.08 0.04 0.03 -0.04 2.34 2.45 1a0dA1 GLU 125 H 0.05 0.54 -0.22 -0.55 8.60 8.42 1a0dA1 GLU 125 HA -0.03 0.01 0.67 -0.75 4.29 4.19 1a0dA1 GLU 125 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 1a0dA1 GLU 125 HB3 -0.01 0.10 0.21 -0.04 1.99 2.25 1a0dA1 GLU 125 HG2 -0.12 -0.00 -0.01 -0.04 2.34 2.17 1a0dA1 GLU 125 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.25 1a0dA1 TYR 126 H -0.04 -0.01 0.04 -0.55 8.29 7.74 1a0dA1 TYR 126 HA -0.30 0.01 0.49 -0.75 4.56 4.01 1a0dA1 TYR 126 HB2 -0.42 0.29 -0.22 -0.04 3.06 2.67 1a0dA1 TYR 126 HB3 -1.59 -0.06 -0.10 -0.04 2.98 1.19 1a0dA1 TYR 126 HD2 -0.45 0.26 0.00 -0.04 7.15 6.92 1a0dA1 TYR 126 HE2 -0.08 -0.07 -0.00 -0.04 6.85 6.66 1a0dA1 MET 127 H 0.01 0.62 0.16 -0.55 8.47 8.71 1a0dA1 MET 127 HA 0.20 0.12 0.56 -0.75 4.52 4.64 1a0dA1 MET 127 HB2 0.12 0.11 0.17 -0.04 2.15 2.51 1a0dA1 MET 127 HB3 0.19 0.08 0.12 -0.04 2.03 2.38 1a0dA1 MET 127 HG2 0.33 0.01 0.05 -0.04 2.63 2.98 1a0dA1 MET 127 HG3 0.22 -0.05 -0.04 -0.04 2.56 2.64 1a0dA1 MET 127 HE3 0.22 0.01 0.07 -0.04 2.10 2.36 1a0dA1 LYS 128 H -0.00 -0.08 0.05 -0.55 8.42 7.84 1a0dA1 LYS 128 HA 0.02 0.10 0.42 -0.75 4.32 4.10 1a0dA1 LYS 128 HB2 -0.05 -0.16 0.12 -0.04 1.87 1.74 1a0dA1 LYS 128 HB3 -0.05 0.02 -0.13 -0.04 1.79 1.59 1a0dA1 LYS 128 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 1a0dA1 LYS 128 HG3 0.01 0.09 0.09 -0.04 1.46 1.61 1a0dA1 LYS 128 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.62 1a0dA1 LYS 128 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1a0dA1 LYS 128 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 1a0dA1 LYS 128 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1a0dA1 THR 129 H -0.05 0.24 -0.53 -0.55 8.28 7.38 1a0dA1 THR 129 HA -0.01 0.18 0.82 -0.75 4.39 4.64 1a0dA1 THR 129 HB -0.04 -0.05 0.14 -0.04 4.32 4.34 1a0dA1 THR 129 HG23 -0.08 -0.03 -0.17 -0.04 1.22 0.90 1a0dA1 SER 130 H 0.06 0.48 -0.17 -0.55 8.46 8.28 1a0dA1 SER 130 HA 0.11 0.11 0.99 -0.75 4.49 4.94 1a0dA1 SER 130 HB2 0.18 0.22 0.03 -0.04 3.95 4.34 1a0dA1 SER 130 HB3 0.31 0.09 0.05 -0.04 3.93 4.33 1a0dA1 LYS 131 H 0.09 0.08 0.16 -0.55 8.42 8.20 1a0dA1 LYS 131 HA 0.03 0.15 0.62 -0.75 4.32 4.35 1a0dA1 LYS 131 HB2 -0.00 0.00 0.07 -0.04 1.87 1.90 1a0dA1 LYS 131 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 1a0dA1 LYS 131 HG2 0.07 -0.08 0.03 -0.04 1.46 1.44 1a0dA1 LYS 131 HG3 0.01 0.13 -0.30 -0.04 1.46 1.26 1a0dA1 LYS 131 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.61 1a0dA1 LYS 131 HD3 0.06 -0.01 -0.13 -0.04 1.68 1.56 1a0dA1 LYS 131 HE2 -0.01 0.02 -0.29 -0.04 2.99 2.67 1a0dA1 LYS 131 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1a0dA1 THR 132 H 0.11 -0.11 -0.13 -0.55 8.28 7.59 1a0dA1 THR 132 HA -0.12 0.24 0.38 -0.75 4.39 4.14 1a0dA1 THR 132 HB 0.06 -0.08 -0.05 -0.04 4.32 4.21 1a0dA1 THR 132 HG23 -0.56 -0.03 -0.37 -0.04 1.22 0.21 1a0dA1 LYS 133 H -0.11 0.58 0.37 -0.55 8.42 8.69 1a0dA1 LYS 133 HA 0.25 0.15 0.85 -0.75 4.32 4.82 1a0dA1 LYS 133 HB2 -0.01 0.00 0.06 -0.04 1.87 1.89 1a0dA1 LYS 133 HB3 0.18 0.04 0.11 -0.04 1.79 2.07 1a0dA1 LYS 133 HG2 0.08 0.08 -0.20 -0.04 1.46 1.37 1a0dA1 LYS 133 HG3 -0.08 0.21 -0.16 -0.04 1.46 1.38 1a0dA1 LYS 133 HD2 0.02 -0.04 0.01 -0.04 1.69 1.65 1a0dA1 LYS 133 HD3 0.09 0.01 0.02 -0.04 1.68 1.76 1a0dA1 LYS 133 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1a0dA1 LYS 133 HE3 0.03 -0.08 0.01 -0.04 2.99 2.91 1a0dA1 LEU 134 H 0.23 0.31 0.11 -0.55 8.37 8.46 1a0dA1 LEU 134 HA -0.36 0.02 0.68 -0.75 4.35 3.93 1a0dA1 LEU 134 HB2 0.05 -0.01 -0.00 -0.04 1.64 1.63 1a0dA1 LEU 134 HB3 0.09 0.21 -0.01 -0.04 1.64 1.88 1a0dA1 LEU 134 HG -0.14 -0.07 -0.44 -0.04 1.64 0.96 1a0dA1 LEU 134 HD13 -0.65 0.04 -0.13 -0.04 0.93 0.14 1a0dA1 LEU 134 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.66 1a0dA1 LEU 135 H -0.16 0.42 0.38 -0.55 8.37 8.47 1a0dA1 LEU 135 HA -0.14 0.20 0.57 -0.75 4.35 4.23 1a0dA1 LEU 135 HB2 -0.30 0.03 0.04 -0.04 1.64 1.37 1a0dA1 LEU 135 HB3 -0.44 -0.12 0.08 -0.04 1.64 1.11 1a0dA1 LEU 135 HG 0.04 -0.09 -0.24 -0.04 1.64 1.31 1a0dA1 LEU 135 HD13 -0.49 0.02 -0.05 -0.04 0.93 0.36 1a0dA1 LEU 135 HD23 -0.23 -0.04 -0.20 -0.04 0.89 0.37 1a0dA1 TRP 136 H -0.49 0.23 0.21 -0.55 7.97 7.38 1a0dA1 TRP 136 HA -0.09 0.25 0.44 -0.75 4.62 4.47 1a0dA1 TRP 136 HB2 -0.14 -0.00 -0.18 -0.04 3.23 2.87 1a0dA1 TRP 136 HB3 -0.06 0.13 -0.14 -0.04 3.23 3.12 1a0dA1 TRP 136 HD1 -0.09 0.14 -0.29 -0.04 7.22 6.95 1a0dA1 TRP 136 HE1 -0.04 0.01 -0.21 -0.04 10.20 9.92 1a0dA1 TRP 136 HE3 -0.31 0.13 -0.69 -0.04 7.59 6.68 1a0dA1 TRP 136 HZ2 0.10 -0.01 -0.21 -0.04 7.44 7.27 1a0dA1 TRP 136 HZ3 -0.43 -0.06 -0.32 -0.04 7.13 6.28 1a0dA1 TRP 136 HH2 0.01 -0.06 -0.22 -0.04 7.19 6.88 1a0dA1 ASN 137 H 0.06 0.35 0.24 -0.55 8.53 8.64 1a0dA1 ASN 137 HA -0.47 0.10 0.95 -0.75 4.76 4.58 1a0dA1 ASN 137 HB2 -0.80 -0.06 0.14 -0.04 2.88 2.12 1a0dA1 ASN 137 HB3 -1.02 0.04 -0.03 -0.04 2.79 1.74 1a0dA1 ASN 137 HD21 0.11 0.29 -0.05 -0.04 7.03 7.34 1a0dA1 ASN 137 HD22 0.01 -0.12 -0.08 -0.04 7.74 7.51 1a0dA1 THR 138 H -0.22 0.38 0.39 -0.55 8.28 8.28 1a0dA1 THR 138 HA -0.84 0.18 0.72 -0.75 4.39 3.70 1a0dA1 THR 138 HB -0.42 0.08 -0.20 -0.04 4.32 3.74 1a0dA1 THR 138 HG23 -0.27 -0.03 -0.24 -0.04 1.22 0.63 1a0dA1 ALA 139 H -0.19 0.31 0.22 -0.55 8.40 8.20 1a0dA1 ALA 139 HA 0.06 0.02 0.91 -0.75 4.34 4.57 1a0dA1 ALA 139 HB3 0.08 0.05 -0.02 -0.04 1.41 1.49 1a0dA1 ASN 140 H 0.01 0.10 0.18 -0.55 8.53 8.27 1a0dA1 ASN 140 HA -0.18 0.14 0.62 -0.75 4.76 4.58 1a0dA1 ASN 140 HB2 -0.23 -0.01 0.11 -0.04 2.88 2.70 1a0dA1 ASN 140 HB3 -0.19 0.01 0.25 -0.04 2.79 2.83 1a0dA1 ASN 140 HD21 -0.99 0.06 -0.03 -0.04 7.03 6.03 1a0dA1 ASN 140 HD22 -0.75 0.04 -0.03 -0.04 7.74 6.96 1a0dA1 LEU 141 H -0.12 0.31 0.18 -0.55 8.37 8.18 1a0dA1 LEU 141 HA -1.10 0.21 0.78 -0.75 4.35 3.48 1a0dA1 LEU 141 HB2 -0.29 0.01 0.16 -0.04 1.64 1.47 1a0dA1 LEU 141 HB3 -0.81 -0.02 0.15 -0.04 1.64 0.92 1a0dA1 LEU 141 HG -0.11 0.12 -0.25 -0.04 1.64 1.37 1a0dA1 LEU 141 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 1a0dA1 LEU 141 HD23 -0.15 0.03 -0.21 -0.04 0.89 0.52 1a0dA1 PHE 142 H -0.73 -0.07 -0.28 -0.55 8.34 6.71 1a0dA1 PHE 142 HA -0.10 0.27 0.81 -0.75 4.62 4.84 1a0dA1 PHE 142 HB2 -0.08 0.13 -0.12 -0.04 3.15 3.04 1a0dA1 PHE 142 HB3 -0.25 -0.09 -0.20 -0.04 3.06 2.47 1a0dA1 PHE 142 HD2 -0.03 0.03 -0.17 -0.04 7.28 7.07 1a0dA1 PHE 142 HE2 0.09 0.06 -0.04 -0.04 7.38 7.45 1a0dA1 PHE 142 HZ -0.39 0.02 -0.07 -0.04 7.32 6.84 1a0dA1 THR 143 H -0.50 -0.10 0.02 -0.55 8.28 7.15 1a0dA1 THR 143 HA 0.09 0.19 0.30 -0.75 4.39 4.22 1a0dA1 THR 143 HB -0.13 -0.05 0.04 -0.04 4.32 4.15 1a0dA1 THR 143 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 1a0dA1 HIS 144 H 0.27 -0.04 -0.13 -0.55 8.41 7.96 1a0dA1 HIS 144 HA -0.01 0.22 0.47 -0.75 4.63 4.55 1a0dA1 HIS 144 HB2 0.06 0.02 0.07 -0.04 3.26 3.37 1a0dA1 HIS 144 HB3 -0.02 -0.08 -0.01 -0.04 3.20 3.04 1a0dA1 HIS 144 HD2 -0.03 0.02 0.00 -0.04 6.97 6.91 1a0dA1 HIS 144 HE1 -0.19 0.04 -0.01 -0.04 7.75 7.55 1a0dA1 PRO 145 HA -0.11 0.15 0.32 -0.51 4.44 4.29 1a0dA1 PRO 145 HB2 -0.24 -0.01 0.04 -0.04 2.28 2.03 1a0dA1 PRO 145 HB3 -0.15 0.06 0.10 -0.04 2.02 1.99 1a0dA1 PRO 145 HG2 -0.30 0.06 0.08 -0.04 2.03 1.83 1a0dA1 PRO 145 HG3 -0.19 0.11 0.09 -0.04 2.03 2.00 1a0dA1 PRO 145 HD2 -1.57 0.06 0.19 -0.04 3.68 2.33 1a0dA1 PRO 145 HD3 -0.43 0.22 0.25 -0.04 3.65 3.65 1a0dA1 ARG 146 H 0.22 0.04 -0.55 -0.55 8.46 7.62 1a0dA1 ARG 146 HA -0.16 0.09 0.34 -0.75 4.34 3.86 1a0dA1 ARG 146 HB2 -0.33 0.03 0.04 -0.04 1.90 1.60 1a0dA1 ARG 146 HB3 -0.14 -0.04 0.01 -0.04 1.80 1.58 1a0dA1 ARG 146 HG2 -1.81 0.04 -0.31 -0.04 1.67 -0.45 1a0dA1 ARG 146 HG3 -0.64 -0.03 -0.11 -0.04 1.67 0.85 1a0dA1 ARG 146 HD2 -1.01 -0.02 -0.07 -0.04 3.22 2.09 1a0dA1 ARG 146 HD3 -1.03 0.01 -0.04 -0.04 3.22 2.12 1a0dA1 PHE 147 H -0.04 0.50 -0.37 -0.55 8.34 7.88 1a0dA1 PHE 147 HA -0.03 0.29 0.62 -0.75 4.62 4.75 1a0dA1 PHE 147 HB2 -0.01 0.13 -0.18 -0.04 3.15 3.05 1a0dA1 PHE 147 HB3 -0.03 0.00 -0.04 -0.04 3.06 2.96 1a0dA1 PHE 147 HD2 -0.02 0.04 -0.10 -0.04 7.28 7.16 1a0dA1 PHE 147 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1a0dA1 PHE 147 HZ 0.11 0.01 -0.12 -0.04 7.32 7.29 1a0dA1 VAL 148 H -0.08 0.33 -0.60 -0.55 8.24 7.34 1a0dA1 VAL 148 HA -0.06 0.07 0.22 -0.75 4.13 3.60 1a0dA1 VAL 148 HB -0.16 0.21 0.14 -0.04 2.12 2.27 1a0dA1 VAL 148 HG13 -0.56 -0.01 -0.04 -0.04 0.97 0.32 1a0dA1 VAL 148 HG23 -0.21 -0.01 0.00 -0.04 0.95 0.68 1a0dA1 HIS 149 H -0.04 0.13 -0.30 -0.55 8.41 7.66 1a0dA1 HIS 149 HA 0.02 0.20 0.85 -0.75 4.63 4.95 1a0dA1 HIS 149 HB2 0.03 -0.08 0.08 -0.04 3.26 3.26 1a0dA1 HIS 149 HB3 0.03 -0.01 0.23 -0.04 3.20 3.40 1a0dA1 HIS 149 HD2 0.00 -0.03 0.00 -0.04 6.97 6.90 1a0dA1 HIS 149 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1a0dA1 GLY 150 H 0.07 0.61 -0.30 -0.55 8.43 8.27 1a0dA1 GLY 150 HA2 -0.01 0.06 0.16 -0.51 4.01 3.70 1a0dA1 GLY 150 HA3 0.04 0.14 0.61 -0.51 4.01 4.29 1a0dA1 ALA 151 H -0.08 -0.04 -0.04 -0.55 8.40 7.69 1a0dA1 ALA 151 HA 0.26 0.25 0.78 -0.75 4.34 4.87 1a0dA1 ALA 151 HB3 -0.30 0.02 0.13 -0.04 1.41 1.22 1a0dA1 ALA 152 H -0.44 0.13 0.14 -0.55 8.40 7.68 1a0dA1 ALA 152 HA -0.49 0.15 0.43 -0.75 4.34 3.68 1a0dA1 ALA 152 HB3 -0.92 0.04 0.05 -0.04 1.41 0.54 1a0dA1 THR 153 H -0.07 -0.18 -0.24 -0.55 8.28 7.25 1a0dA1 THR 153 HA 0.10 0.25 0.77 -0.75 4.39 4.76 1a0dA1 THR 153 HB 0.19 0.06 0.18 -0.04 4.32 4.71 1a0dA1 THR 153 HG23 0.11 0.02 -0.06 -0.04 1.22 1.24 1a0dA1 SER 154 H 0.10 0.20 -0.78 -0.55 8.46 7.43 1a0dA1 SER 154 HA 0.12 0.38 0.26 -0.75 4.49 4.50 1a0dA1 SER 154 HB2 0.13 0.13 -0.54 -0.04 3.95 3.63 1a0dA1 SER 154 HB3 0.15 0.09 -0.13 -0.04 3.93 4.00 1a0dA1 CYS 155 H 0.08 0.17 0.14 -0.55 8.50 8.34 1a0dA1 CYS 155 HA 0.04 0.17 0.57 -0.75 4.58 4.60 1a0dA1 CYS 155 HB2 -0.02 -0.00 0.16 -0.04 2.97 3.07 1a0dA1 CYS 155 HB3 -0.02 0.07 0.14 -0.04 2.97 3.12 1a0dA1 ASN 156 H 0.09 0.07 -0.35 -0.55 8.53 7.80 1a0dA1 ASN 156 HA 0.04 0.19 0.80 -0.75 4.76 5.03 1a0dA1 ASN 156 HB2 0.07 0.09 0.03 -0.04 2.88 3.03 1a0dA1 ASN 156 HB3 0.07 -0.01 0.16 -0.04 2.79 2.97 1a0dA1 ASN 156 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1a0dA1 ASN 156 HD22 0.03 0.08 0.02 -0.04 7.74 7.83 1a0dA1 ALA 157 H 0.04 0.29 0.08 -0.55 8.40 8.26 1a0dA1 ALA 157 HA 0.09 0.13 0.29 -0.75 4.34 4.10 1a0dA1 ALA 157 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 1a0dA1 ASP 158 H 0.06 0.10 -0.26 -0.55 8.40 7.75 1a0dA1 ASP 158 HA 0.10 0.11 0.50 -0.75 4.63 4.58 1a0dA1 ASP 158 HB2 0.04 -0.01 0.04 -0.04 2.71 2.74 1a0dA1 ASP 158 HB3 0.05 0.02 -0.02 -0.04 2.70 2.71 1a0dA1 VAL 159 H 0.09 0.25 -0.20 -0.55 8.24 7.83 1a0dA1 VAL 159 HA 0.05 -0.01 0.40 -0.75 4.13 3.82 1a0dA1 VAL 159 HB 0.11 0.15 0.11 -0.04 2.12 2.45 1a0dA1 VAL 159 HG13 0.08 0.02 -0.04 -0.04 0.97 0.99 1a0dA1 VAL 159 HG23 -0.06 -0.01 0.07 -0.04 0.95 0.91 1a0dA1 PHE 160 H 0.28 0.28 -0.24 -0.55 8.34 8.11 1a0dA1 PHE 160 HA 0.11 0.04 0.29 -0.75 4.62 4.31 1a0dA1 PHE 160 HB2 0.07 0.07 0.05 -0.04 3.15 3.31 1a0dA1 PHE 160 HB3 0.10 0.13 0.14 -0.04 3.06 3.38 1a0dA1 PHE 160 HD2 0.11 0.09 -0.14 -0.04 7.28 7.30 1a0dA1 PHE 160 HE2 0.14 0.08 -0.01 -0.04 7.38 7.55 1a0dA1 PHE 160 HZ 0.25 0.00 -0.06 -0.04 7.32 7.47 1a0dA1 ALA 161 H 0.31 0.48 -0.20 -0.55 8.40 8.44 1a0dA1 ALA 161 HA 0.28 0.03 0.32 -0.75 4.34 4.22 1a0dA1 ALA 161 HB3 0.14 0.04 0.12 -0.04 1.41 1.67 1a0dA1 TYR 162 H 0.26 0.61 -0.08 -0.55 8.29 8.53 1a0dA1 TYR 162 HA 0.05 -0.02 0.39 -0.75 4.56 4.23 1a0dA1 TYR 162 HB2 -0.01 0.12 0.13 -0.04 3.06 3.25 1a0dA1 TYR 162 HB3 0.01 0.06 0.06 -0.04 2.98 3.07 1a0dA1 TYR 162 HD2 0.01 0.03 -0.10 -0.04 7.15 7.04 1a0dA1 TYR 162 HE2 -0.09 -0.02 -0.02 -0.04 6.85 6.68 1a0dA1 ALA 163 H 0.32 0.73 -0.15 -0.55 8.40 8.75 1a0dA1 ALA 163 HA 0.33 -0.05 0.40 -0.75 4.34 4.26 1a0dA1 ALA 163 HB3 0.11 0.03 0.05 -0.04 1.41 1.55 1a0dA1 ALA 164 H 0.23 0.65 -0.15 -0.55 8.40 8.59 1a0dA1 ALA 164 HA -0.07 -0.01 0.41 -0.75 4.34 3.92 1a0dA1 ALA 164 HB3 0.04 0.06 0.10 -0.04 1.41 1.56 1a0dA1 ALA 165 H 0.03 0.49 -0.19 -0.55 8.40 8.18 1a0dA1 ALA 165 HA -0.04 0.05 0.43 -0.75 4.34 4.02 1a0dA1 ALA 165 HB3 -0.11 0.03 0.11 -0.04 1.41 1.40 1a0dA1 LYS 166 H 0.06 0.56 -0.05 -0.55 8.42 8.43 1a0dA1 LYS 166 HA 0.12 0.02 0.47 -0.75 4.32 4.19 1a0dA1 LYS 166 HB2 0.18 0.13 0.14 -0.04 1.87 2.28 1a0dA1 LYS 166 HB3 0.13 -0.11 0.02 -0.04 1.79 1.79 1a0dA1 LYS 166 HG2 0.15 -0.02 0.02 -0.04 1.46 1.57 1a0dA1 LYS 166 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 1a0dA1 LYS 166 HD2 0.40 0.01 -0.03 -0.04 1.69 2.03 1a0dA1 LYS 166 HD3 0.18 -0.05 -0.00 -0.04 1.68 1.77 1a0dA1 LYS 166 HE2 0.17 -0.01 -0.03 -0.04 2.99 3.08 1a0dA1 LYS 166 HE3 0.18 -0.01 -0.01 -0.04 2.99 3.11 1a0dA1 VAL 167 H 0.08 0.50 -0.30 -0.55 8.24 7.97 1a0dA1 VAL 167 HA 0.08 -0.01 0.62 -0.75 4.13 4.07 1a0dA1 VAL 167 HB -0.00 0.13 0.13 -0.04 2.12 2.34 1a0dA1 VAL 167 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1a0dA1 VAL 167 HG23 0.35 -0.01 -0.00 -0.04 0.95 1.24 1a0dA1 LYS 168 H -0.09 0.51 -0.10 -0.55 8.42 8.19 1a0dA1 LYS 168 HA -0.25 0.05 0.38 -0.75 4.32 3.75 1a0dA1 LYS 168 HB2 -0.32 0.09 0.15 -0.04 1.87 1.75 1a0dA1 LYS 168 HB3 -0.16 0.06 0.22 -0.04 1.79 1.86 1a0dA1 LYS 168 HG2 -0.33 -0.02 -0.19 -0.04 1.46 0.88 1a0dA1 LYS 168 HG3 -1.45 0.01 0.02 -0.04 1.46 -0.00 1a0dA1 LYS 168 HD2 -0.49 0.01 -0.02 -0.04 1.69 1.15 1a0dA1 LYS 168 HD3 -0.22 -0.04 -0.01 -0.04 1.68 1.38 1a0dA1 LYS 168 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.77 1a0dA1 LYS 168 HE3 -0.06 0.02 -0.08 -0.04 2.99 2.83 1a0dA1 LYS 169 H -0.06 0.62 0.00 -0.55 8.42 8.43 1a0dA1 LYS 169 HA -0.16 0.06 0.45 -0.75 4.32 3.92 1a0dA1 LYS 169 HB2 -0.27 0.02 0.10 -0.04 1.87 1.67 1a0dA1 LYS 169 HB3 -0.00 0.03 0.08 -0.04 1.79 1.85 1a0dA1 LYS 169 HG2 -0.25 -0.05 -0.04 -0.04 1.46 1.09 1a0dA1 LYS 169 HG3 -0.11 -0.01 -0.16 -0.04 1.46 1.15 1a0dA1 LYS 169 HD2 -0.26 0.00 0.06 -0.04 1.69 1.46 1a0dA1 LYS 169 HD3 -0.82 -0.00 0.02 -0.04 1.68 0.84 1a0dA1 LYS 169 HE2 -0.38 -0.05 0.02 -0.04 2.99 2.55 1a0dA1 LYS 169 HE3 -0.16 0.01 -0.02 -0.04 2.99 2.78 1a0dA1 GLY 170 H -0.01 0.31 -0.51 -0.55 8.43 7.66 1a0dA1 GLY 170 HA2 0.06 -0.04 0.31 -0.51 4.01 3.83 1a0dA1 GLY 170 HA3 0.07 0.03 0.27 -0.51 4.01 3.87 1a0dA1 LEU 171 H -0.23 0.60 -0.14 -0.55 8.37 8.06 1a0dA1 LEU 171 HA -0.64 0.02 0.39 -0.75 4.35 3.35 1a0dA1 LEU 171 HB2 -0.03 0.12 0.10 -0.04 1.64 1.80 1a0dA1 LEU 171 HB3 -0.25 -0.00 -0.01 -0.04 1.64 1.34 1a0dA1 LEU 171 HG -0.62 0.09 0.05 -0.04 1.64 1.11 1a0dA1 LEU 171 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.89 1a0dA1 LEU 171 HD23 -0.79 -0.01 -0.05 -0.04 0.89 -0.01 1a0dA1 GLU 172 H -0.06 0.39 -0.26 -0.55 8.60 8.12 1a0dA1 GLU 172 HA -0.05 0.09 0.43 -0.75 4.29 4.01 1a0dA1 GLU 172 HB2 -0.05 0.07 0.17 -0.04 2.09 2.23 1a0dA1 GLU 172 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.91 1a0dA1 GLU 172 HG2 0.08 0.01 0.01 -0.04 2.34 2.39 1a0dA1 GLU 172 HG3 0.15 0.20 0.07 -0.04 2.34 2.71 1a0dA1 ILE 173 H -0.04 0.54 -0.12 -0.55 8.25 8.07 1a0dA1 ILE 173 HA 0.03 0.03 0.41 -0.75 4.18 3.90 1a0dA1 ILE 173 HB 0.06 0.10 0.10 -0.04 1.89 2.11 1a0dA1 ILE 173 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.43 1a0dA1 ILE 173 HG13 -0.02 0.10 0.04 -0.04 1.21 1.30 1a0dA1 ILE 173 HG23 0.20 -0.02 -0.11 -0.04 0.93 0.96 1a0dA1 ILE 173 HD13 0.06 -0.05 -0.11 -0.04 0.88 0.74 1a0dA1 ALA 174 H -0.12 0.42 -0.27 -0.55 8.40 7.88 1a0dA1 ALA 174 HA 0.02 -0.05 0.31 -0.75 4.34 3.87 1a0dA1 ALA 174 HB3 -0.38 0.04 0.05 -0.04 1.41 1.08 1a0dA1 LYS 175 H -0.18 0.56 -0.11 -0.55 8.42 8.13 1a0dA1 LYS 175 HA 0.30 0.11 0.37 -0.75 4.32 4.35 1a0dA1 LYS 175 HB2 0.08 -0.05 0.06 -0.04 1.87 1.92 1a0dA1 LYS 175 HB3 -0.02 0.03 0.19 -0.04 1.79 1.95 1a0dA1 LYS 175 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.33 1a0dA1 LYS 175 HG3 0.05 -0.02 -0.30 -0.04 1.46 1.15 1a0dA1 LYS 175 HD2 0.12 -0.01 0.06 -0.04 1.69 1.81 1a0dA1 LYS 175 HD3 0.14 0.02 -0.15 -0.04 1.68 1.65 1a0dA1 LYS 175 HE2 0.01 0.20 0.05 -0.04 2.99 3.21 1a0dA1 LYS 175 HE3 0.03 -0.15 -0.01 -0.04 2.99 2.82 1a0dA1 ARG 176 H 0.03 0.44 -0.25 -0.55 8.46 8.12 1a0dA1 ARG 176 HA 0.05 0.03 0.38 -0.75 4.34 4.05 1a0dA1 ARG 176 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 1a0dA1 ARG 176 HB3 0.05 0.03 0.19 -0.04 1.80 2.03 1a0dA1 ARG 176 HG2 0.07 0.01 -0.19 -0.04 1.67 1.51 1a0dA1 ARG 176 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.66 1a0dA1 ARG 176 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1a0dA1 ARG 176 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.11 1a0dA1 LEU 177 H 0.10 0.57 -0.05 -0.55 8.37 8.44 1a0dA1 LEU 177 HA 0.13 0.11 0.64 -0.75 4.35 4.47 1a0dA1 LEU 177 HB2 0.16 -0.01 -0.02 -0.04 1.64 1.73 1a0dA1 LEU 177 HB3 0.20 -0.05 0.09 -0.04 1.64 1.84 1a0dA1 LEU 177 HG 0.15 0.06 0.02 -0.04 1.64 1.82 1a0dA1 LEU 177 HD13 0.31 -0.05 -0.08 -0.04 0.93 1.08 1a0dA1 LEU 177 HD23 0.14 0.01 -0.08 -0.04 0.89 0.93 1a0dA1 GLY 178 H 0.14 0.27 -0.50 -0.55 8.43 7.80 1a0dA1 GLY 178 HA2 0.16 0.10 0.29 -0.51 4.01 4.05 1a0dA1 GLY 178 HA3 0.12 -0.02 0.29 -0.51 4.01 3.90 1a0dA1 ALA 179 H 0.21 0.34 -0.00 -0.55 8.40 8.41 1a0dA1 ALA 179 HA 0.13 0.22 0.40 -0.75 4.34 4.34 1a0dA1 ALA 179 HB3 0.20 -0.06 0.01 -0.04 1.41 1.53 1a0dA1 GLU 180 H 0.12 0.38 0.32 -0.55 8.60 8.88 1a0dA1 GLU 180 HA 0.05 0.11 0.68 -0.75 4.29 4.38 1a0dA1 GLU 180 HB2 0.02 0.08 0.29 -0.04 2.09 2.44 1a0dA1 GLU 180 HB3 0.02 -0.04 0.20 -0.04 1.99 2.13 1a0dA1 GLU 180 HG2 0.11 0.10 0.10 -0.04 2.34 2.61 1a0dA1 GLU 180 HG3 0.08 -0.03 0.14 -0.04 2.34 2.49 1a0dA1 ASN 181 H 0.23 0.32 0.19 -0.55 8.53 8.73 1a0dA1 ASN 181 HA 0.20 0.14 0.81 -0.75 4.76 5.15 1a0dA1 ASN 181 HB2 0.23 -0.16 -0.15 -0.04 2.88 2.76 1a0dA1 ASN 181 HB3 0.06 0.03 -0.04 -0.04 2.79 2.80 1a0dA1 ASN 181 HD21 0.02 0.54 -0.16 -0.04 7.03 7.39 1a0dA1 ASN 181 HD22 0.14 0.16 -0.09 -0.04 7.74 7.91 1a0dA1 TYR 182 H 0.27 0.73 0.17 -0.55 8.29 8.92 1a0dA1 TYR 182 HA -0.02 0.14 0.79 -0.75 4.56 4.71 1a0dA1 TYR 182 HB2 0.08 0.07 -0.16 -0.04 3.06 3.01 1a0dA1 TYR 182 HB3 0.01 -0.02 0.01 -0.04 2.98 2.94 1a0dA1 TYR 182 HD2 -0.70 -0.00 -0.15 -0.04 7.15 6.26 1a0dA1 TYR 182 HE2 -0.81 -0.08 -0.18 -0.04 6.85 5.74 1a0dA1 VAL 183 H -0.79 0.42 0.18 -0.55 8.24 7.50 1a0dA1 VAL 183 HA -0.42 0.28 0.92 -0.75 4.13 4.16 1a0dA1 VAL 183 HB -1.34 -0.03 -0.10 -0.04 2.12 0.61 1a0dA1 VAL 183 HG13 -0.59 -0.04 -0.38 -0.04 0.97 -0.08 1a0dA1 VAL 183 HG23 -1.68 0.01 -0.28 -0.04 0.95 -1.04 1a0dA1 PHE 184 H 0.04 0.79 0.38 -0.55 8.34 9.00 1a0dA1 PHE 184 HA -0.09 0.07 0.92 -0.75 4.62 4.77 1a0dA1 PHE 184 HB2 0.02 0.09 0.26 -0.04 3.15 3.49 1a0dA1 PHE 184 HB3 -0.01 -0.10 0.02 -0.04 3.06 2.93 1a0dA1 PHE 184 HD2 0.13 0.06 0.01 -0.04 7.28 7.43 1a0dA1 PHE 184 HE2 -0.40 0.01 -0.05 -0.04 7.38 6.90 1a0dA1 PHE 184 HZ -0.29 0.01 -0.06 -0.04 7.32 6.94 1a0dA1 TRP 185 H 0.18 0.21 0.11 -0.55 7.97 7.92 1a0dA1 TRP 185 HA -0.05 0.28 0.89 -0.75 4.62 4.98 1a0dA1 TRP 185 HB2 -0.10 0.06 -0.08 -0.04 3.23 3.07 1a0dA1 TRP 185 HB3 -0.05 -0.09 0.10 -0.04 3.23 3.14 1a0dA1 TRP 185 HD1 -0.07 0.52 0.07 -0.04 7.22 7.70 1a0dA1 TRP 185 HE1 -0.27 0.09 -0.25 -0.04 10.20 9.73 1a0dA1 TRP 185 HE3 -0.62 -0.08 -0.05 -0.04 7.59 6.80 1a0dA1 TRP 185 HZ2 -0.31 0.24 -0.08 -0.04 7.44 7.24 1a0dA1 TRP 185 HZ3 -2.01 -0.05 -0.07 -0.04 7.13 4.95 1a0dA1 TRP 185 HH2 -0.43 0.10 -0.01 -0.04 7.19 6.81 1a0dA1 GLY 186 H -0.39 0.32 0.00 -0.55 8.43 7.82 1a0dA1 GLY 186 HA2 -0.40 0.04 0.38 -0.51 4.01 3.52 1a0dA1 GLY 186 HA3 -0.41 0.07 0.39 -0.51 4.01 3.55 1a0dA1 GLY 187 H -1.25 0.47 -0.05 -0.55 8.43 7.06 1a0dA1 GLY 187 HA2 -1.96 0.16 0.15 -0.51 4.01 1.85 1a0dA1 GLY 187 HA3 -1.55 0.01 0.20 -0.51 4.01 2.17 1a0dA1 ARG 188 H -0.37 0.05 -0.22 -0.55 8.46 7.36 1a0dA1 ARG 188 HA -0.21 0.23 0.73 -0.75 4.34 4.34 1a0dA1 ARG 188 HB2 -0.10 -0.10 0.00 -0.04 1.90 1.66 1a0dA1 ARG 188 HB3 -0.05 0.06 0.08 -0.04 1.80 1.85 1a0dA1 ARG 188 HG2 -0.03 -0.21 -0.14 -0.04 1.67 1.25 1a0dA1 ARG 188 HG3 0.06 0.12 0.02 -0.04 1.67 1.83 1a0dA1 ARG 188 HD2 -0.01 0.10 -0.07 -0.04 3.22 3.20 1a0dA1 ARG 188 HD3 -0.07 -0.01 -0.13 -0.04 3.22 2.97 1a0dA1 GLU 189 H -0.39 0.33 -0.51 -0.55 8.60 7.48 1a0dA1 GLU 189 HA -0.13 0.08 0.65 -0.75 4.29 4.13 1a0dA1 GLU 189 HB2 -0.25 0.05 0.27 -0.04 2.09 2.12 1a0dA1 GLU 189 HB3 -0.09 0.05 0.11 -0.04 1.99 2.02 1a0dA1 GLU 189 HG2 -0.29 -0.12 -0.05 -0.04 2.34 1.84 1a0dA1 GLU 189 HG3 -0.25 0.06 0.04 -0.04 2.34 2.15 1a0dA1 GLY 190 H -0.30 0.53 -0.04 -0.55 8.43 8.08 1a0dA1 GLY 190 HA2 -1.86 -0.04 0.36 -0.51 4.01 1.95 1a0dA1 GLY 190 HA3 -0.64 0.26 0.56 -0.51 4.01 3.68 1a0dA1 TYR 191 H -0.48 0.60 0.28 -0.55 8.29 8.14 1a0dA1 TYR 191 HA -0.07 0.19 0.66 -0.75 4.56 4.60 1a0dA1 TYR 191 HB2 0.01 -0.03 0.01 -0.04 3.06 3.01 1a0dA1 TYR 191 HB3 0.00 0.10 -0.22 -0.04 2.98 2.83 1a0dA1 TYR 191 HD2 0.08 -0.02 -0.50 -0.04 7.15 6.67 1a0dA1 TYR 191 HE2 -0.05 0.04 -0.16 -0.04 6.85 6.65 1a0dA1 GLU 192 H 0.18 0.15 0.20 -0.55 8.60 8.58 1a0dA1 GLU 192 HA 0.07 0.04 0.93 -0.75 4.29 4.58 1a0dA1 GLU 192 HB2 0.05 0.06 0.07 -0.04 2.09 2.23 1a0dA1 GLU 192 HB3 0.08 0.01 0.11 -0.04 1.99 2.15 1a0dA1 GLU 192 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 1a0dA1 GLU 192 HG3 0.03 0.02 0.13 -0.04 2.34 2.49 1a0dA1 THR 193 H 0.17 0.12 0.16 -0.55 8.28 8.17 1a0dA1 THR 193 HA 0.10 0.17 0.54 -0.75 4.39 4.45 1a0dA1 THR 193 HB 0.05 0.21 -0.02 -0.04 4.32 4.51 1a0dA1 THR 193 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.12 1a0dA1 LEU 194 H -0.23 0.25 0.12 -0.55 8.37 7.96 1a0dA1 LEU 194 HA -0.48 0.10 0.60 -0.75 4.35 3.81 1a0dA1 LEU 194 HB2 -0.23 0.01 0.14 -0.04 1.64 1.52 1a0dA1 LEU 194 HB3 -0.21 0.07 0.02 -0.04 1.64 1.49 1a0dA1 LEU 194 HG -0.98 -0.00 0.00 -0.04 1.64 0.62 1a0dA1 LEU 194 HD13 -0.14 0.02 0.01 -0.04 0.93 0.78 1a0dA1 LEU 194 HD23 -0.44 0.01 0.03 -0.04 0.89 0.45 1a0dA1 LEU 195 H -0.08 0.04 -0.17 -0.55 8.37 7.60 1a0dA1 LEU 195 HA -0.06 0.10 0.27 -0.75 4.35 3.91 1a0dA1 LEU 195 HB2 -0.03 -0.08 0.06 -0.04 1.64 1.55 1a0dA1 LEU 195 HB3 -0.03 0.07 -0.08 -0.04 1.64 1.56 1a0dA1 LEU 195 HG -0.02 0.05 0.05 -0.04 1.64 1.67 1a0dA1 LEU 195 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.87 1a0dA1 LEU 195 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1a0dA1 ASN 196 H -0.05 0.13 -0.43 -0.55 8.53 7.64 1a0dA1 ASN 196 HA -0.04 0.23 0.90 -0.75 4.76 5.10 1a0dA1 ASN 196 HB2 -0.04 0.00 0.18 -0.04 2.88 2.98 1a0dA1 ASN 196 HB3 -0.03 0.00 -0.04 -0.04 2.79 2.68 1a0dA1 ASN 196 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 1a0dA1 ASN 196 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 1a0dA1 THR 197 H -0.07 0.61 -0.11 -0.55 8.28 8.16 1a0dA1 THR 197 HA -0.00 0.18 0.95 -0.75 4.39 4.76 1a0dA1 THR 197 HB -0.13 0.02 0.23 -0.04 4.32 4.39 1a0dA1 THR 197 HG23 0.09 -0.04 -0.25 -0.04 1.22 0.99 1a0dA1 ASP 198 H 0.01 0.27 0.12 -0.55 8.40 8.25 1a0dA1 ASP 198 HA -0.00 0.17 0.85 -0.75 4.63 4.90 1a0dA1 ASP 198 HB2 -0.00 0.11 0.10 -0.04 2.71 2.88 1a0dA1 ASP 198 HB3 0.01 0.01 0.26 -0.04 2.70 2.95 1a0dA1 MET 199 H 0.01 0.36 -0.06 -0.55 8.47 8.23 1a0dA1 MET 199 HA 0.09 0.09 0.36 -0.75 4.52 4.30 1a0dA1 MET 199 HB2 0.06 0.06 0.04 -0.04 2.15 2.27 1a0dA1 MET 199 HB3 0.01 0.00 0.10 -0.04 2.03 2.11 1a0dA1 MET 199 HG2 -0.03 -0.00 -0.24 -0.04 2.63 2.31 1a0dA1 MET 199 HG3 0.06 -0.00 -0.03 -0.04 2.56 2.55 1a0dA1 MET 199 HE3 0.24 0.00 -0.05 -0.04 2.10 2.25 1a0dA1 LYS 200 H 0.01 0.13 -0.06 -0.55 8.42 7.95 1a0dA1 LYS 200 HA 0.03 0.11 0.37 -0.75 4.32 4.07 1a0dA1 LYS 200 HB2 0.03 0.08 0.08 -0.04 1.87 2.01 1a0dA1 LYS 200 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 1a0dA1 LYS 200 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 1a0dA1 LYS 200 HG3 0.03 0.05 -0.52 -0.04 1.46 0.97 1a0dA1 LYS 200 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1a0dA1 LYS 200 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 1a0dA1 LYS 200 HE2 0.08 -0.06 -0.04 -0.04 2.99 2.93 1a0dA1 LYS 200 HE3 0.05 0.00 0.01 -0.04 2.99 3.01 1a0dA1 LEU 201 H 0.02 0.06 -0.32 -0.55 8.37 7.58 1a0dA1 LEU 201 HA 0.03 0.08 0.41 -0.75 4.35 4.11 1a0dA1 LEU 201 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 1a0dA1 LEU 201 HB3 0.02 0.11 0.14 -0.04 1.64 1.88 1a0dA1 LEU 201 HG 0.02 0.05 -0.20 -0.04 1.64 1.46 1a0dA1 LEU 201 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1a0dA1 LEU 201 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 1a0dA1 GLU 202 H 0.04 0.50 -0.02 -0.55 8.60 8.58 1a0dA1 GLU 202 HA 0.07 0.07 0.40 -0.75 4.29 4.07 1a0dA1 GLU 202 HB2 0.06 0.03 0.16 -0.04 2.09 2.30 1a0dA1 GLU 202 HB3 0.19 -0.07 0.07 -0.04 1.99 2.14 1a0dA1 GLU 202 HG2 0.10 0.06 0.06 -0.04 2.34 2.52 1a0dA1 GLU 202 HG3 0.09 0.19 0.09 -0.04 2.34 2.67 1a0dA1 LEU 203 H -0.06 0.63 -0.16 -0.55 8.37 8.23 1a0dA1 LEU 203 HA -0.10 -0.02 0.43 -0.75 4.35 3.90 1a0dA1 LEU 203 HB2 0.06 0.09 0.11 -0.04 1.64 1.86 1a0dA1 LEU 203 HB3 0.25 -0.01 -0.01 -0.04 1.64 1.82 1a0dA1 LEU 203 HG -0.44 0.08 0.02 -0.04 1.64 1.27 1a0dA1 LEU 203 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1a0dA1 LEU 203 HD23 -0.58 -0.02 -0.05 -0.04 0.89 0.20 1a0dA1 ASP 204 H 0.05 0.59 -0.09 -0.55 8.40 8.41 1a0dA1 ASP 204 HA -0.04 0.03 0.44 -0.75 4.63 4.30 1a0dA1 ASP 204 HB2 0.05 0.14 0.27 -0.04 2.71 3.13 1a0dA1 ASP 204 HB3 0.05 -0.06 -0.03 -0.04 2.70 2.63 1a0dA1 ASN 205 H 0.04 0.65 -0.14 -0.55 8.53 8.54 1a0dA1 ASN 205 HA 0.12 -0.00 0.55 -0.75 4.76 4.68 1a0dA1 ASN 205 HB2 0.11 0.11 0.18 -0.04 2.88 3.24 1a0dA1 ASN 205 HB3 0.33 0.10 0.09 -0.04 2.79 3.27 1a0dA1 ASN 205 HD21 -0.06 -0.08 -0.03 -0.04 7.03 6.82 1a0dA1 ASN 205 HD22 0.04 0.09 -0.05 -0.04 7.74 7.78 1a0dA1 LEU 206 H 0.05 0.58 -0.11 -0.55 8.37 8.34 1a0dA1 LEU 206 HA 0.02 -0.10 0.39 -0.75 4.35 3.91 1a0dA1 LEU 206 HB2 -0.06 0.05 0.08 -0.04 1.64 1.66 1a0dA1 LEU 206 HB3 -0.02 0.18 0.15 -0.04 1.64 1.91 1a0dA1 LEU 206 HG -0.24 0.05 -0.14 -0.04 1.64 1.27 1a0dA1 LEU 206 HD13 -0.16 -0.05 0.05 -0.04 0.93 0.72 1a0dA1 LEU 206 HD23 -0.35 -0.02 -0.03 -0.04 0.89 0.45 1a0dA1 ALA 207 H -0.04 0.53 -0.26 -0.55 8.40 8.08 1a0dA1 ALA 207 HA 0.06 -0.00 0.40 -0.75 4.34 4.05 1a0dA1 ALA 207 HB3 -0.72 0.06 0.08 -0.04 1.41 0.79 1a0dA1 ARG 208 H 0.09 0.44 -0.12 -0.55 8.46 8.32 1a0dA1 ARG 208 HA 0.16 0.05 0.48 -0.75 4.34 4.28 1a0dA1 ARG 208 HB2 0.19 0.07 0.24 -0.04 1.90 2.36 1a0dA1 ARG 208 HB3 0.18 -0.06 0.03 -0.04 1.80 1.91 1a0dA1 ARG 208 HG2 0.05 -0.02 0.06 -0.04 1.67 1.71 1a0dA1 ARG 208 HG3 0.05 0.17 0.08 -0.04 1.67 1.92 1a0dA1 ARG 208 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1a0dA1 ARG 208 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1a0dA1 PHE 209 H 0.42 0.67 -0.14 -0.55 8.34 8.73 1a0dA1 PHE 209 HA 0.13 -0.01 0.40 -0.75 4.62 4.38 1a0dA1 PHE 209 HB2 -0.08 0.11 0.17 -0.04 3.15 3.31 1a0dA1 PHE 209 HB3 -0.06 0.14 0.22 -0.04 3.06 3.32 1a0dA1 PHE 209 HD2 -0.77 0.06 -0.06 -0.04 7.28 6.47 1a0dA1 PHE 209 HE2 -0.13 0.01 -0.09 -0.04 7.38 7.13 1a0dA1 PHE 209 HZ -0.05 0.04 -0.30 -0.04 7.32 6.96 1a0dA1 LEU 210 H 0.20 0.61 -0.03 -0.55 8.37 8.60 1a0dA1 LEU 210 HA -0.03 -0.05 0.34 -0.75 4.35 3.85 1a0dA1 LEU 210 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 1a0dA1 LEU 210 HB3 0.06 -0.00 0.02 -0.04 1.64 1.68 1a0dA1 LEU 210 HG 0.00 0.19 0.10 -0.04 1.64 1.89 1a0dA1 LEU 210 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.57 1a0dA1 LEU 210 HD23 -0.52 -0.03 -0.03 -0.04 0.89 0.27 1a0dA1 HIS 211 H 0.17 0.53 -0.33 -0.55 8.41 8.23 1a0dA1 HIS 211 HA 0.02 0.04 0.51 -0.75 4.63 4.44 1a0dA1 HIS 211 HB2 0.05 0.14 0.23 -0.04 3.26 3.64 1a0dA1 HIS 211 HB3 0.02 -0.05 0.00 -0.04 3.20 3.13 1a0dA1 HIS 211 HD2 0.04 0.02 -0.04 -0.04 6.97 6.95 1a0dA1 HIS 211 HE1 0.08 0.03 0.01 -0.04 7.75 7.83 1a0dA1 MET 212 H 0.11 0.59 -0.04 -0.55 8.47 8.58 1a0dA1 MET 212 HA 0.06 0.00 0.41 -0.75 4.52 4.23 1a0dA1 MET 212 HB2 -0.09 0.15 0.19 -0.04 2.15 2.36 1a0dA1 MET 212 HB3 -0.03 -0.09 0.05 -0.04 2.03 1.92 1a0dA1 MET 212 HG2 0.07 -0.05 0.05 -0.04 2.63 2.66 1a0dA1 MET 212 HG3 0.12 0.35 0.13 -0.04 2.56 3.12 1a0dA1 MET 212 HE3 0.19 -0.02 -0.09 -0.04 2.10 2.14 1a0dA1 ALA 213 H -0.03 0.44 -0.27 -0.55 8.40 7.99 1a0dA1 ALA 213 HA 0.07 -0.01 0.48 -0.75 4.34 4.13 1a0dA1 ALA 213 HB3 0.13 0.03 0.08 -0.04 1.41 1.60 1a0dA1 VAL 214 H 0.13 0.58 0.02 -0.55 8.24 8.42 1a0dA1 VAL 214 HA -0.11 0.01 0.36 -0.75 4.13 3.64 1a0dA1 VAL 214 HB -0.50 0.00 0.13 -0.04 2.12 1.71 1a0dA1 VAL 214 HG13 -0.01 0.10 0.10 -0.04 0.97 1.12 1a0dA1 VAL 214 HG23 -0.51 0.05 -0.06 -0.04 0.95 0.39 1a0dA1 ASP 215 H 0.03 0.37 -0.46 -0.55 8.40 7.79 1a0dA1 ASP 215 HA -0.03 0.06 0.54 -0.75 4.63 4.45 1a0dA1 ASP 215 HB2 0.06 0.11 0.18 -0.04 2.71 3.02 1a0dA1 ASP 215 HB3 0.05 -0.06 -0.00 -0.04 2.70 2.64 1a0dA1 TYR 216 H 0.16 0.56 0.03 -0.55 8.29 8.49 1a0dA1 TYR 216 HA -0.01 0.01 0.49 -0.75 4.56 4.29 1a0dA1 TYR 216 HB2 -0.02 0.06 0.17 -0.04 3.06 3.23 1a0dA1 TYR 216 HB3 -0.01 0.06 0.15 -0.04 2.98 3.13 1a0dA1 TYR 216 HD2 -0.05 0.01 -0.02 -0.04 7.15 7.05 1a0dA1 TYR 216 HE2 -0.05 0.04 -0.02 -0.04 6.85 6.78 1a0dA1 ALA 217 H 0.12 0.69 -0.08 -0.55 8.40 8.58 1a0dA1 ALA 217 HA 0.01 0.00 0.40 -0.75 4.34 4.00 1a0dA1 ALA 217 HB3 0.06 0.03 0.08 -0.04 1.41 1.55 1a0dA1 LYS 218 H -0.06 0.34 -0.42 -0.55 8.42 7.73 1a0dA1 LYS 218 HA -0.07 0.02 0.48 -0.75 4.32 4.00 1a0dA1 LYS 218 HB2 -0.05 0.13 0.22 -0.04 1.87 2.13 1a0dA1 LYS 218 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 1a0dA1 LYS 218 HG2 -0.06 -0.04 0.05 -0.04 1.46 1.38 1a0dA1 LYS 218 HG3 -0.10 0.15 0.11 -0.04 1.46 1.58 1a0dA1 LYS 218 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.63 1a0dA1 LYS 218 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 1a0dA1 LYS 218 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1a0dA1 LYS 218 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 1a0dA1 GLU 219 H -0.09 0.45 -0.03 -0.55 8.60 8.38 1a0dA1 GLU 219 HA -0.07 0.01 0.40 -0.75 4.29 3.87 1a0dA1 GLU 219 HB2 -0.05 0.06 0.18 -0.04 2.09 2.24 1a0dA1 GLU 219 HB3 -0.26 0.05 0.20 -0.04 1.99 1.93 1a0dA1 GLU 219 HG2 -0.07 0.02 -0.07 -0.04 2.34 2.18 1a0dA1 GLU 219 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 1a0dA1 ILE 220 H -0.36 0.56 -0.10 -0.55 8.25 7.80 1a0dA1 ILE 220 HA -0.16 0.08 0.59 -0.75 4.18 3.93 1a0dA1 ILE 220 HB -0.16 -0.01 0.08 -0.04 1.89 1.75 1a0dA1 ILE 220 HG12 -0.32 0.11 -0.02 -0.04 1.49 1.23 1a0dA1 ILE 220 HG13 -0.07 0.06 -0.45 -0.04 1.21 0.71 1a0dA1 ILE 220 HG23 -0.72 -0.00 -0.02 -0.04 0.93 0.15 1a0dA1 ILE 220 HD13 -0.14 -0.03 -0.18 -0.04 0.88 0.49 1a0dA1 GLY 221 H -0.09 0.21 -0.66 -0.55 8.43 7.35 1a0dA1 GLY 221 HA2 -0.04 0.01 0.30 -0.51 4.01 3.77 1a0dA1 GLY 221 HA3 -0.03 0.03 0.42 -0.51 4.01 3.92 1a0dA1 PHE 222 H 0.07 0.65 0.13 -0.55 8.34 8.65 1a0dA1 PHE 222 HA -0.04 0.12 0.36 -0.75 4.62 4.30 1a0dA1 PHE 222 HB2 -0.05 -0.03 0.08 -0.04 3.15 3.10 1a0dA1 PHE 222 HB3 -0.07 -0.10 0.16 -0.04 3.06 3.00 1a0dA1 PHE 222 HD2 0.07 0.04 -0.05 -0.04 7.28 7.31 1a0dA1 PHE 222 HE2 0.17 0.07 -0.36 -0.04 7.38 7.21 1a0dA1 PHE 222 HZ 0.13 0.07 -0.44 -0.04 7.32 7.03 1a0dA1 ASP 223 H -0.17 0.03 -0.01 -0.55 8.40 7.70 1a0dA1 ASP 223 HA -0.27 -0.02 0.26 -0.75 4.63 3.85 1a0dA1 ASP 223 HB2 -0.14 -0.07 0.06 -0.04 2.71 2.51 1a0dA1 ASP 223 HB3 -0.13 -0.02 -0.46 -0.04 2.70 2.05 1a0dA1 GLY 224 H -1.82 -0.11 -0.33 -0.55 8.43 5.62 1a0dA1 GLY 224 HA2 -0.39 0.29 0.79 -0.51 4.01 4.19 1a0dA1 GLY 224 HA3 -0.92 0.02 0.01 -0.51 4.01 2.62 1a0dA1 GLN 225 H -0.02 0.74 0.32 -0.55 8.47 8.96 1a0dA1 GLN 225 HA -0.03 0.11 0.65 -0.75 4.36 4.34 1a0dA1 GLN 225 HB2 -0.02 0.05 0.08 -0.04 2.15 2.21 1a0dA1 GLN 225 HB3 0.03 -0.01 0.14 -0.04 2.02 2.14 1a0dA1 GLN 225 HG2 0.01 -0.04 -0.10 -0.04 2.40 2.22 1a0dA1 GLN 225 HG3 0.05 0.00 -0.43 -0.04 2.39 1.97 1a0dA1 GLN 225 HE21 -0.04 0.05 -0.20 -0.04 6.97 6.73 1a0dA1 GLN 225 HE22 0.03 0.40 0.08 -0.04 7.69 8.16 1a0dA1 PHE 226 H 0.09 0.28 0.24 -0.55 8.34 8.40 1a0dA1 PHE 226 HA 0.18 0.07 0.71 -0.75 4.62 4.82 1a0dA1 PHE 226 HB2 -0.41 0.37 0.27 -0.04 3.15 3.35 1a0dA1 PHE 226 HB3 -0.50 -0.11 -0.04 -0.04 3.06 2.37 1a0dA1 PHE 226 HD2 -0.25 -0.00 -0.13 -0.04 7.28 6.86 1a0dA1 PHE 226 HE2 0.13 -0.06 -0.15 -0.04 7.38 7.25 1a0dA1 PHE 226 HZ 0.05 0.00 -0.18 -0.04 7.32 7.16 1a0dA1 LEU 227 H 0.20 0.62 0.43 -0.55 8.37 9.07 1a0dA1 LEU 227 HA 0.18 0.38 1.00 -0.75 4.35 5.15 1a0dA1 LEU 227 HB2 -0.21 -0.09 -0.13 -0.04 1.64 1.18 1a0dA1 LEU 227 HB3 -0.07 -0.10 -0.25 -0.04 1.64 1.17 1a0dA1 LEU 227 HG 0.00 0.17 -0.49 -0.04 1.64 1.27 1a0dA1 LEU 227 HD13 -0.21 -0.02 -0.33 -0.04 0.93 0.33 1a0dA1 LEU 227 HD23 0.03 0.05 -0.39 -0.04 0.89 0.54 1a0dA1 ILE 228 H 0.21 0.64 0.43 -0.55 8.25 8.98 1a0dA1 ILE 228 HA 0.21 0.18 1.08 -0.75 4.18 4.89 1a0dA1 ILE 228 HB 0.28 0.06 0.09 -0.04 1.89 2.28 1a0dA1 ILE 228 HG12 -0.02 -0.03 -0.02 -0.04 1.49 1.37 1a0dA1 ILE 228 HG13 0.18 0.03 -0.29 -0.04 1.21 1.09 1a0dA1 ILE 228 HG23 0.13 -0.03 -0.17 -0.04 0.93 0.82 1a0dA1 ILE 228 HD13 -0.55 -0.00 -0.09 -0.04 0.88 0.20 1a0dA1 GLU 229 H 0.17 0.61 0.30 -0.55 8.60 9.14 1a0dA1 GLU 229 HA 0.15 0.38 1.10 -0.75 4.29 5.16 1a0dA1 GLU 229 HB2 -0.03 -0.07 -0.05 -0.04 2.09 1.90 1a0dA1 GLU 229 HB3 0.23 -0.11 0.16 -0.04 1.99 2.23 1a0dA1 GLU 229 HG2 0.17 0.13 -0.16 -0.04 2.34 2.43 1a0dA1 GLU 229 HG3 0.04 0.21 -0.01 -0.04 2.34 2.53 1a0dA1 PRO 230 HA 0.06 0.11 0.55 -0.51 4.44 4.65 1a0dA1 PRO 230 HB2 -0.03 0.03 -0.41 -0.04 2.28 1.83 1a0dA1 PRO 230 HB3 -0.07 0.01 -0.25 -0.04 2.02 1.67 1a0dA1 PRO 230 HG2 0.02 -0.05 -0.04 -0.04 2.03 1.92 1a0dA1 PRO 230 HG3 -0.20 -0.07 -0.20 -0.04 2.03 1.52 1a0dA1 PRO 230 HD2 0.11 0.30 0.26 -0.04 3.68 4.31 1a0dA1 PRO 230 HD3 0.09 0.14 -0.10 -0.04 3.65 3.74 1a0dA1 LYS 231 H -0.05 0.68 0.13 -0.55 8.42 8.63 1a0dA1 LYS 231 HA -0.22 0.05 0.31 -0.75 4.32 3.70 1a0dA1 LYS 231 HB2 -0.42 0.07 -0.00 -0.04 1.87 1.48 1a0dA1 LYS 231 HB3 0.11 -0.07 -0.13 -0.04 1.79 1.65 1a0dA1 LYS 231 HG2 -0.20 -0.03 -0.14 -0.04 1.46 1.05 1a0dA1 LYS 231 HG3 -0.50 -0.06 0.11 -0.04 1.46 0.96 1a0dA1 LYS 231 HD2 -0.80 -0.14 -0.04 -0.04 1.69 0.67 1a0dA1 LYS 231 HD3 0.36 0.03 -0.08 -0.04 1.68 1.94 1a0dA1 LYS 231 HE2 -0.03 0.53 0.26 -0.04 2.99 3.71 1a0dA1 LYS 231 HE3 -0.18 -0.16 0.03 -0.04 2.99 2.64 1a0dA1 PRO 232 HA -0.87 0.01 0.53 -0.51 4.44 3.61 1a0dA1 PRO 232 HB2 -0.44 0.07 -0.09 -0.04 2.28 1.78 1a0dA1 PRO 232 HB3 -1.63 0.00 0.09 -0.04 2.02 0.44 1a0dA1 PRO 232 HG2 -0.31 -0.01 -0.32 -0.04 2.03 1.34 1a0dA1 PRO 232 HG3 -0.50 0.05 0.05 -0.04 2.03 1.59 1a0dA1 PRO 232 HD2 -0.27 0.11 0.16 -0.04 3.68 3.64 1a0dA1 PRO 232 HD3 -0.27 0.09 0.25 -0.04 3.65 3.68 1a0dA1 LYS 233 H -0.22 0.33 -0.05 -0.55 8.42 7.93 1a0dA1 LYS 233 HA -0.18 -0.04 0.25 -0.75 4.32 3.60 1a0dA1 LYS 233 HB2 -0.05 0.13 0.01 -0.04 1.87 1.91 1a0dA1 LYS 233 HB3 -0.05 0.16 -0.34 -0.04 1.79 1.52 1a0dA1 LYS 233 HG2 -0.11 -0.13 -0.21 -0.04 1.46 0.97 1a0dA1 LYS 233 HG3 -0.03 -0.00 -0.30 -0.04 1.46 1.09 1a0dA1 LYS 233 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1a0dA1 LYS 233 HD3 0.02 0.01 -0.12 -0.04 1.68 1.56 1a0dA1 LYS 233 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.82 1a0dA1 LYS 233 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1a0dA1 GLU 234 H -0.06 0.72 -0.08 -0.55 8.60 8.64 1a0dA1 GLU 234 HA -0.01 0.06 0.25 -0.75 4.29 3.84 1a0dA1 GLU 234 HB2 0.04 0.03 -0.01 -0.04 2.09 2.12 1a0dA1 GLU 234 HB3 0.02 0.21 0.34 -0.04 1.99 2.52 1a0dA1 GLU 234 HG2 0.08 -0.02 -0.15 -0.04 2.34 2.20 1a0dA1 GLU 234 HG3 0.05 0.02 -0.08 -0.04 2.34 2.30 1a0dA1 PRO 235 HA -0.01 0.05 0.30 -0.51 4.44 4.27 1a0dA1 PRO 235 HB2 -0.06 0.06 -0.10 -0.04 2.28 2.14 1a0dA1 PRO 235 HB3 -0.01 0.02 0.00 -0.04 2.02 1.99 1a0dA1 PRO 235 HG2 -0.02 -0.00 -0.05 -0.04 2.03 1.91 1a0dA1 PRO 235 HG3 0.04 -0.00 -0.02 -0.04 2.03 2.01 1a0dA1 PRO 235 HD2 -0.19 0.33 0.10 -0.04 3.68 3.88 1a0dA1 PRO 235 HD3 0.11 0.14 0.56 -0.04 3.65 4.41 1a0dA1 THR 236 H -0.15 0.28 -0.14 -0.55 8.28 7.72 1a0dA1 THR 236 HA -0.09 0.06 0.33 -0.75 4.39 3.93 1a0dA1 THR 236 HB -0.27 0.04 -0.23 -0.04 4.32 3.82 1a0dA1 THR 236 HG23 -0.22 0.01 -0.26 -0.04 1.22 0.71 1a0dA1 LYS 237 H -0.08 0.28 0.36 -0.55 8.42 8.43 1a0dA1 LYS 237 HA -0.02 0.07 0.58 -0.75 4.32 4.20 1a0dA1 LYS 237 HB2 0.04 0.03 0.22 -0.04 1.87 2.12 1a0dA1 LYS 237 HB3 0.00 -0.01 0.05 -0.04 1.79 1.80 1a0dA1 LYS 237 HG2 0.04 0.01 -0.16 -0.04 1.46 1.31 1a0dA1 LYS 237 HG3 0.06 -0.00 0.08 -0.04 1.46 1.55 1a0dA1 LYS 237 HD2 0.15 0.16 0.02 -0.04 1.69 1.98 1a0dA1 LYS 237 HD3 0.35 -0.11 -0.17 -0.04 1.68 1.71 1a0dA1 LYS 237 HE2 0.09 0.01 0.02 -0.04 2.99 3.07 1a0dA1 LYS 237 HE3 0.15 -0.08 -0.02 -0.04 2.99 3.00 1a0dA1 HIS 238 H -0.36 0.30 0.03 -0.55 8.41 7.83 1a0dA1 HIS 238 HA -0.15 0.35 0.60 -0.75 4.63 4.69 1a0dA1 HIS 238 HB2 -0.38 0.07 -0.05 -0.04 3.26 2.86 1a0dA1 HIS 238 HB3 -1.49 -0.17 0.02 -0.04 3.20 1.51 1a0dA1 HIS 238 HD2 -0.24 -0.18 -0.36 -0.04 6.97 6.15 1a0dA1 HIS 238 HE1 -0.31 -0.06 0.02 -0.04 7.75 7.35 1a0dA1 GLN 239 H -0.46 0.82 0.08 -0.55 8.47 8.36 1a0dA1 GLN 239 HA -0.49 0.05 0.72 -0.75 4.36 3.88 1a0dA1 GLN 239 HB2 -0.31 -0.10 -0.37 -0.04 2.15 1.33 1a0dA1 GLN 239 HB3 -0.29 0.37 -0.25 -0.04 2.02 1.80 1a0dA1 GLN 239 HG2 -0.31 -0.21 -0.18 -0.04 2.40 1.66 1a0dA1 GLN 239 HG3 -0.43 0.09 -0.17 -0.04 2.39 1.84 1a0dA1 GLN 239 HE21 -0.13 0.01 -0.30 -0.04 6.97 6.50 1a0dA1 GLN 239 HE22 -0.32 -0.06 -0.39 -0.04 7.69 6.88 1a0dA1 TYR 240 H -0.40 0.62 0.33 -0.55 8.29 8.29 1a0dA1 TYR 240 HA 0.01 0.04 0.30 -0.75 4.56 4.16 1a0dA1 TYR 240 HB2 -0.21 0.02 0.11 -0.04 3.06 2.93 1a0dA1 TYR 240 HB3 -0.14 -0.02 -0.04 -0.04 2.98 2.75 1a0dA1 TYR 240 HD2 0.04 -0.01 -0.15 -0.04 7.15 6.98 1a0dA1 TYR 240 HE2 0.15 -0.01 -0.11 -0.04 6.85 6.83 1a0dA1 ASP 241 H -0.10 0.13 -0.12 -0.55 8.40 7.76 1a0dA1 ASP 241 HA 0.01 0.08 0.58 -0.75 4.63 4.54 1a0dA1 ASP 241 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.72 1a0dA1 ASP 241 HB3 -0.03 0.03 0.03 -0.04 2.70 2.69 1a0dA1 PHE 242 H 0.16 0.55 -0.26 -0.55 8.34 8.24 1a0dA1 PHE 242 HA -0.15 0.23 0.05 -0.75 4.62 4.00 1a0dA1 PHE 242 HB2 -0.08 0.22 0.13 -0.04 3.15 3.38 1a0dA1 PHE 242 HB3 0.03 -0.18 0.09 -0.04 3.06 2.96 1a0dA1 PHE 242 HD2 -0.12 0.03 -0.01 -0.04 7.28 7.13 1a0dA1 PHE 242 HE2 0.01 0.06 0.04 -0.04 7.38 7.44 1a0dA1 PHE 242 HZ -0.01 0.04 0.03 -0.04 7.32 7.35 1a0dA1 ASP 243 H 0.13 0.11 -0.21 -0.55 8.40 7.88 1a0dA1 ASP 243 HA 0.08 0.27 0.68 -0.75 4.63 4.90 1a0dA1 ASP 243 HB2 0.26 0.02 -0.04 -0.04 2.71 2.92 1a0dA1 ASP 243 HB3 0.10 -0.29 -0.20 -0.04 2.70 2.27 1a0dA1 VAL 244 H -0.05 0.20 0.09 -0.55 8.24 7.93 1a0dA1 VAL 244 HA -0.81 0.16 0.44 -0.75 4.13 3.17 1a0dA1 VAL 244 HB -0.13 -0.08 0.15 -0.04 2.12 2.02 1a0dA1 VAL 244 HG13 -0.23 0.04 -0.22 -0.04 0.97 0.51 1a0dA1 VAL 244 HG23 -0.22 0.06 0.02 -0.04 0.95 0.77 1a0dA1 ALA 245 H -0.05 0.08 -0.08 -0.55 8.40 7.80 1a0dA1 ALA 245 HA -0.06 0.17 0.27 -0.75 4.34 3.96 1a0dA1 ALA 245 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 1a0dA1 THR 246 H 0.08 -0.01 -0.30 -0.55 8.28 7.50 1a0dA1 THR 246 HA 0.08 0.11 0.39 -0.75 4.39 4.22 1a0dA1 THR 246 HB 0.15 -0.22 0.12 -0.04 4.32 4.32 1a0dA1 THR 246 HG23 0.13 0.04 0.03 -0.04 1.22 1.38 1a0dA1 ALA 247 H 0.00 0.53 -0.23 -0.55 8.40 8.15 1a0dA1 ALA 247 HA 0.13 -0.01 0.39 -0.75 4.34 4.10 1a0dA1 ALA 247 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 1a0dA1 LEU 248 H 0.08 0.49 -0.26 -0.55 8.37 8.14 1a0dA1 LEU 248 HA 0.28 0.04 0.37 -0.75 4.35 4.28 1a0dA1 LEU 248 HB2 0.14 0.05 0.04 -0.04 1.64 1.84 1a0dA1 LEU 248 HB3 0.02 0.12 0.16 -0.04 1.64 1.89 1a0dA1 LEU 248 HG 0.00 -0.03 -0.24 -0.04 1.64 1.33 1a0dA1 LEU 248 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.95 1a0dA1 LEU 248 HD23 -0.40 -0.00 -0.06 -0.04 0.89 0.38 1a0dA1 ALA 249 H 0.09 0.52 -0.16 -0.55 8.40 8.31 1a0dA1 ALA 249 HA 0.06 0.02 0.36 -0.75 4.34 4.02 1a0dA1 ALA 249 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 1a0dA1 PHE 250 H 0.27 0.41 -0.26 -0.55 8.34 8.21 1a0dA1 PHE 250 HA 0.13 -0.01 0.35 -0.75 4.62 4.33 1a0dA1 PHE 250 HB2 0.08 -0.02 0.06 -0.04 3.15 3.23 1a0dA1 PHE 250 HB3 0.07 0.20 0.17 -0.04 3.06 3.46 1a0dA1 PHE 250 HD2 0.06 0.03 -0.09 -0.04 7.28 7.23 1a0dA1 PHE 250 HE2 -0.22 0.05 -0.08 -0.04 7.38 7.09 1a0dA1 PHE 250 HZ -0.26 -0.05 -0.26 -0.04 7.32 6.70 1a0dA1 LEU 251 H 0.26 0.65 -0.05 -0.55 8.37 8.69 1a0dA1 LEU 251 HA -0.07 -0.04 0.28 -0.75 4.35 3.78 1a0dA1 LEU 251 HB2 0.12 0.16 0.07 -0.04 1.64 1.95 1a0dA1 LEU 251 HB3 0.09 -0.10 -0.19 -0.04 1.64 1.40 1a0dA1 LEU 251 HG 0.27 0.16 -0.01 -0.04 1.64 2.02 1a0dA1 LEU 251 HD13 0.08 0.01 -0.17 -0.04 0.93 0.81 1a0dA1 LEU 251 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.59 1a0dA1 GLN 252 H 0.05 0.62 -0.28 -0.55 8.47 8.30 1a0dA1 GLN 252 HA 0.01 -0.03 0.50 -0.75 4.36 4.09 1a0dA1 GLN 252 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 1a0dA1 GLN 252 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 1a0dA1 GLN 252 HG2 0.03 -0.05 0.01 -0.04 2.40 2.35 1a0dA1 GLN 252 HG3 0.05 0.22 0.03 -0.04 2.39 2.65 1a0dA1 GLN 252 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.92 1a0dA1 GLN 252 HE22 0.06 0.02 -0.03 -0.04 7.69 7.70 1a0dA1 THR 253 H -0.08 0.54 -0.04 -0.55 8.28 8.15 1a0dA1 THR 253 HA -0.18 0.01 0.38 -0.75 4.39 3.84 1a0dA1 THR 253 HB -0.37 0.14 0.18 -0.04 4.32 4.23 1a0dA1 THR 253 HG23 -0.71 -0.03 -0.08 -0.04 1.22 0.35 1a0dA1 TYR 254 H -0.12 0.35 -0.29 -0.55 8.29 7.68 1a0dA1 TYR 254 HA -0.05 0.19 0.84 -0.75 4.56 4.78 1a0dA1 TYR 254 HB2 -0.39 -0.00 0.02 -0.04 3.06 2.65 1a0dA1 TYR 254 HB3 -0.04 -0.02 0.11 -0.04 2.98 3.00 1a0dA1 TYR 254 HD2 -0.57 0.15 -0.00 -0.04 7.15 6.68 1a0dA1 TYR 254 HE2 -0.04 -0.05 -0.05 -0.04 6.85 6.66 1a0dA1 GLY 255 H 0.01 0.36 -0.31 -0.55 8.43 7.94 1a0dA1 GLY 255 HA2 0.07 0.00 0.38 -0.51 4.01 3.95 1a0dA1 GLY 255 HA3 0.13 0.04 0.35 -0.51 4.01 4.02 1a0dA1 LEU 256 H 0.09 0.47 -0.05 -0.55 8.37 8.34 1a0dA1 LEU 256 HA 0.33 0.21 0.79 -0.75 4.35 4.93 1a0dA1 LEU 256 HB2 0.04 -0.04 0.01 -0.04 1.64 1.61 1a0dA1 LEU 256 HB3 0.28 -0.04 0.07 -0.04 1.64 1.91 1a0dA1 LEU 256 HG -0.01 0.18 -0.21 -0.04 1.64 1.55 1a0dA1 LEU 256 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.75 1a0dA1 LEU 256 HD23 -0.53 0.01 -0.09 -0.04 0.89 0.24 1a0dA1 LYS 257 H 0.09 0.17 -0.20 -0.55 8.42 7.92 1a0dA1 LYS 257 HA 0.11 0.03 0.12 -0.75 4.32 3.83 1a0dA1 LYS 257 HB2 0.05 -0.04 -0.14 -0.04 1.87 1.69 1a0dA1 LYS 257 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 1a0dA1 LYS 257 HG2 0.02 0.11 -0.01 -0.04 1.46 1.54 1a0dA1 LYS 257 HG3 0.05 -0.06 -0.03 -0.04 1.46 1.38 1a0dA1 LYS 257 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 1a0dA1 LYS 257 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 1a0dA1 LYS 257 HE2 0.02 0.07 -0.08 -0.04 2.99 2.96 1a0dA1 LYS 257 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 1a0dA1 ASP 258 H -0.14 0.09 -0.26 -0.55 8.40 7.54 1a0dA1 ASP 258 HA -0.14 0.20 0.46 -0.75 4.63 4.40 1a0dA1 ASP 258 HB2 -0.62 -0.01 0.00 -0.04 2.71 2.04 1a0dA1 ASP 258 HB3 -0.31 0.04 0.08 -0.04 2.70 2.47 1a0dA1 TYR 259 H -0.00 0.28 -0.33 -0.55 8.29 7.68 1a0dA1 TYR 259 HA -0.17 0.16 0.66 -0.75 4.56 4.46 1a0dA1 TYR 259 HB2 -0.11 0.05 0.06 -0.04 3.06 3.02 1a0dA1 TYR 259 HB3 -0.39 -0.06 0.13 -0.04 2.98 2.61 1a0dA1 TYR 259 HD2 -0.06 0.04 0.02 -0.04 7.15 7.10 1a0dA1 TYR 259 HE2 -0.00 0.09 0.03 -0.04 6.85 6.93 1a0dA1 PHE 260 H 0.18 0.28 -0.20 -0.55 8.34 8.05 1a0dA1 PHE 260 HA 0.11 0.31 1.05 -0.75 4.62 5.33 1a0dA1 PHE 260 HB2 -0.02 -0.01 -0.04 -0.04 3.15 3.04 1a0dA1 PHE 260 HB3 -0.08 -0.01 -0.06 -0.04 3.06 2.87 1a0dA1 PHE 260 HD2 0.16 0.15 -0.20 -0.04 7.28 7.35 1a0dA1 PHE 260 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.23 1a0dA1 PHE 260 HZ -0.08 -0.05 -0.03 -0.04 7.32 7.11 1a0dA1 LYS 261 H 0.11 0.45 0.36 -0.55 8.42 8.79 1a0dA1 LYS 261 HA -0.27 0.16 0.63 -0.75 4.32 4.09 1a0dA1 LYS 261 HB2 -0.00 0.08 -0.02 -0.04 1.87 1.88 1a0dA1 LYS 261 HB3 -0.01 -0.13 -0.03 -0.04 1.79 1.58 1a0dA1 LYS 261 HG2 -0.04 -0.10 0.04 -0.04 1.46 1.32 1a0dA1 LYS 261 HG3 -0.05 0.17 -0.09 -0.04 1.46 1.45 1a0dA1 LYS 261 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 1a0dA1 LYS 261 HD3 -0.00 -0.06 -0.17 -0.04 1.68 1.41 1a0dA1 LYS 261 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.84 1a0dA1 LYS 261 HE3 -0.00 -0.02 -0.18 -0.04 2.99 2.75 1a0dA1 PHE 262 H -0.01 0.67 0.34 -0.55 8.34 8.79 1a0dA1 PHE 262 HA 0.08 0.19 1.17 -0.75 4.62 5.31 1a0dA1 PHE 262 HB2 0.06 0.04 0.19 -0.04 3.15 3.40 1a0dA1 PHE 262 HB3 0.07 -0.03 0.01 -0.04 3.06 3.06 1a0dA1 PHE 262 HD2 0.06 0.10 0.02 -0.04 7.28 7.42 1a0dA1 PHE 262 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 1a0dA1 PHE 262 HZ 0.04 -0.05 -0.19 -0.04 7.32 7.08 1a0dA1 ASN 263 H 0.20 0.73 0.23 -0.55 8.53 9.14 1a0dA1 ASN 263 HA 0.06 0.26 0.82 -0.75 4.76 5.15 1a0dA1 ASN 263 HB2 -0.15 0.02 -0.20 -0.04 2.88 2.50 1a0dA1 ASN 263 HB3 -0.06 -0.06 -0.08 -0.04 2.79 2.56 1a0dA1 ASN 263 HD21 0.10 -0.04 -0.31 -0.04 7.03 6.74 1a0dA1 ASN 263 HD22 -0.10 -0.05 -0.22 -0.04 7.74 7.32 1a0dA1 ILE 264 H 0.12 0.65 0.26 -0.55 8.25 8.73 1a0dA1 ILE 264 HA 0.11 0.16 0.81 -0.75 4.18 4.50 1a0dA1 ILE 264 HB 0.25 -0.02 0.06 -0.04 1.89 2.14 1a0dA1 ILE 264 HG12 0.15 0.15 -0.03 -0.04 1.49 1.72 1a0dA1 ILE 264 HG13 0.12 0.01 -0.10 -0.04 1.21 1.19 1a0dA1 ILE 264 HG23 0.22 -0.03 -0.17 -0.04 0.93 0.91 1a0dA1 ILE 264 HD13 0.12 0.01 -0.19 -0.04 0.88 0.77 1a0dA1 GLU 265 H 0.02 0.29 0.17 -0.55 8.60 8.54 1a0dA1 GLU 265 HA -0.13 0.33 1.06 -0.75 4.29 4.81 1a0dA1 GLU 265 HB2 -0.31 0.09 -0.03 -0.04 2.09 1.80 1a0dA1 GLU 265 HB3 -0.70 0.04 0.12 -0.04 1.99 1.40 1a0dA1 GLU 265 HG2 -0.44 -0.34 -0.25 -0.04 2.34 1.28 1a0dA1 GLU 265 HG3 -0.28 0.13 0.02 -0.04 2.34 2.18 1a0dA1 ALA 266 H -0.55 0.44 0.22 -0.55 8.40 7.96 1a0dA1 ALA 266 HA -0.81 0.03 0.29 -0.75 4.34 3.10 1a0dA1 ALA 266 HB3 -0.92 -0.00 0.07 -0.04 1.41 0.52 1a0dA1 ASN 267 H -0.26 0.15 -0.13 -0.55 8.53 7.75 1a0dA1 ASN 267 HA -0.10 -0.01 0.32 -0.75 4.76 4.21 1a0dA1 ASN 267 HB2 -0.13 -0.03 0.01 -0.04 2.88 2.69 1a0dA1 ASN 267 HB3 -0.05 0.14 -0.04 -0.04 2.79 2.80 1a0dA1 ASN 267 HD21 -0.09 0.19 0.10 -0.04 7.03 7.19 1a0dA1 ASN 267 HD22 -0.05 0.03 0.19 -0.04 7.74 7.88 1a0dA1 HIS 268 H -0.11 0.20 -0.50 -0.55 8.41 7.45 1a0dA1 HIS 268 HA -0.09 0.09 0.44 -0.75 4.63 4.31 1a0dA1 HIS 268 HB2 -0.06 0.11 0.16 -0.04 3.26 3.43 1a0dA1 HIS 268 HB3 -0.06 0.09 0.02 -0.04 3.20 3.21 1a0dA1 HIS 268 HD2 -0.10 -0.12 -0.18 -0.04 6.97 6.52 1a0dA1 HIS 268 HE1 -0.67 -0.03 -0.09 -0.04 7.75 6.92 1a0dA1 ALA 269 H 0.03 0.40 -0.04 -0.55 8.40 8.24 1a0dA1 ALA 269 HA 0.10 0.05 0.39 -0.75 4.34 4.13 1a0dA1 ALA 269 HB3 0.18 -0.00 -0.09 -0.04 1.41 1.46 1a0dA1 THR 270 H -0.02 0.37 -0.08 -0.55 8.28 8.00 1a0dA1 THR 270 HA -0.01 0.32 0.42 -0.75 4.39 4.36 1a0dA1 THR 270 HB -0.04 -0.01 0.02 -0.04 4.32 4.25 1a0dA1 THR 270 HG23 -0.03 0.02 0.01 -0.04 1.22 1.19 1a0dA1 LEU 271 H -0.06 0.33 -0.33 -0.55 8.37 7.76 1a0dA1 LEU 271 HA -0.09 0.05 0.36 -0.75 4.35 3.93 1a0dA1 LEU 271 HB2 -0.05 0.18 0.18 -0.04 1.64 1.91 1a0dA1 LEU 271 HB3 -0.13 0.06 0.04 -0.04 1.64 1.56 1a0dA1 LEU 271 HG -0.07 0.04 -0.02 -0.04 1.64 1.55 1a0dA1 LEU 271 HD13 -0.04 -0.02 -0.27 -0.04 0.93 0.55 1a0dA1 LEU 271 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 1a0dA1 ALA 272 H -0.17 0.32 -0.35 -0.55 8.40 7.65 1a0dA1 ALA 272 HA -0.39 0.09 0.63 -0.75 4.34 3.92 1a0dA1 ALA 272 HB3 -0.35 0.00 0.13 -0.04 1.41 1.15 1a0dA1 GLY 273 H -0.17 0.39 -0.59 -0.55 8.43 7.52 1a0dA1 GLY 273 HA2 -0.11 0.04 0.28 -0.51 4.01 3.71 1a0dA1 GLY 273 HA3 -0.16 0.07 0.55 -0.51 4.01 3.96 1a0dA1 HIS 274 H -0.15 0.57 0.01 -0.55 8.41 8.29 1a0dA1 HIS 274 HA -0.11 0.17 0.85 -0.75 4.63 4.79 1a0dA1 HIS 274 HB2 0.06 -0.03 -0.16 -0.04 3.26 3.08 1a0dA1 HIS 274 HB3 -0.04 -0.10 0.01 -0.04 3.20 3.03 1a0dA1 HIS 274 HD2 0.05 -0.07 -0.04 -0.04 6.97 6.87 1a0dA1 HIS 274 HE1 0.02 0.01 -0.08 -0.04 7.75 7.66 1a0dA1 THR 275 H 0.12 0.13 0.09 -0.55 8.28 8.07 1a0dA1 THR 275 HA 0.11 0.18 0.63 -0.75 4.39 4.55 1a0dA1 THR 275 HB 0.10 -0.06 0.08 -0.04 4.32 4.40 1a0dA1 THR 275 HG23 0.04 0.06 -0.02 -0.04 1.22 1.25 1a0dA1 PHE 276 H 0.26 0.18 0.11 -0.55 8.34 8.33 1a0dA1 PHE 276 HA 0.07 0.09 0.35 -0.75 4.62 4.38 1a0dA1 PHE 276 HB2 0.05 0.00 0.15 -0.04 3.15 3.32 1a0dA1 PHE 276 HB3 0.06 -0.02 0.10 -0.04 3.06 3.17 1a0dA1 PHE 276 HD2 0.08 -0.02 -0.02 -0.04 7.28 7.27 1a0dA1 PHE 276 HE2 0.16 0.06 -0.15 -0.04 7.38 7.42 1a0dA1 PHE 276 HZ 0.08 0.10 -0.08 -0.04 7.32 7.38 1a0dA1 GLU 277 H 0.12 0.07 -0.19 -0.55 8.60 8.06 1a0dA1 GLU 277 HA -0.13 0.13 0.24 -0.75 4.29 3.77 1a0dA1 GLU 277 HB2 0.02 0.01 -0.07 -0.04 2.09 2.01 1a0dA1 GLU 277 HB3 -0.03 0.17 -0.02 -0.04 1.99 2.08 1a0dA1 GLU 277 HG2 -0.00 0.10 -0.09 -0.04 2.34 2.30 1a0dA1 GLU 277 HG3 0.04 -0.13 -0.01 -0.04 2.34 2.20 1a0dA1 HIS 278 H 0.16 0.00 -0.38 -0.55 8.41 7.65 1a0dA1 HIS 278 HA -0.01 0.07 0.31 -0.75 4.63 4.25 1a0dA1 HIS 278 HB2 0.02 -0.04 0.10 -0.04 3.26 3.30 1a0dA1 HIS 278 HB3 0.06 0.15 0.13 -0.04 3.20 3.49 1a0dA1 HIS 278 HD2 -0.27 -0.02 -0.27 -0.04 6.97 6.36 1a0dA1 HIS 278 HE1 -0.05 0.05 -0.03 -0.04 7.75 7.67 1a0dA1 GLU 279 H 0.19 0.41 -0.17 -0.55 8.60 8.49 1a0dA1 GLU 279 HA 0.01 -0.02 0.42 -0.75 4.29 3.94 1a0dA1 GLU 279 HB2 0.22 0.11 0.07 -0.04 2.09 2.45 1a0dA1 GLU 279 HB3 0.11 -0.01 -0.04 -0.04 1.99 2.01 1a0dA1 GLU 279 HG2 0.27 0.03 -0.04 -0.04 2.34 2.56 1a0dA1 GLU 279 HG3 0.20 -0.01 -0.03 -0.04 2.34 2.46 1a0dA1 LEU 280 H -0.02 0.44 -0.18 -0.55 8.37 8.07 1a0dA1 LEU 280 HA 0.01 0.03 0.43 -0.75 4.35 4.07 1a0dA1 LEU 280 HB2 -0.12 0.08 0.15 -0.04 1.64 1.71 1a0dA1 LEU 280 HB3 -0.07 0.04 -0.02 -0.04 1.64 1.55 1a0dA1 LEU 280 HG -0.34 0.09 -0.03 -0.04 1.64 1.32 1a0dA1 LEU 280 HD13 -0.62 -0.01 -0.07 -0.04 0.93 0.19 1a0dA1 LEU 280 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 1a0dA1 ARG 281 H -0.07 0.68 -0.04 -0.55 8.46 8.47 1a0dA1 ARG 281 HA -0.02 0.05 0.28 -0.75 4.34 3.89 1a0dA1 ARG 281 HB2 -0.05 -0.02 0.05 -0.04 1.90 1.83 1a0dA1 ARG 281 HB3 -0.17 0.09 0.14 -0.04 1.80 1.81 1a0dA1 ARG 281 HG2 -0.08 -0.05 -0.07 -0.04 1.67 1.43 1a0dA1 ARG 281 HG3 -0.07 0.01 -0.24 -0.04 1.67 1.34 1a0dA1 ARG 281 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 1a0dA1 ARG 281 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1a0dA1 VAL 282 H -0.18 0.51 -0.14 -0.55 8.24 7.89 1a0dA1 VAL 282 HA 0.00 0.05 0.35 -0.75 4.13 3.78 1a0dA1 VAL 282 HB -0.10 0.00 0.10 -0.04 2.12 2.08 1a0dA1 VAL 282 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1a0dA1 VAL 282 HG23 -0.40 0.06 0.02 -0.04 0.95 0.59 1a0dA1 ALA 283 H 0.03 0.48 -0.18 -0.55 8.40 8.18 1a0dA1 ALA 283 HA 0.23 0.02 0.26 -0.75 4.34 4.10 1a0dA1 ALA 283 HB3 0.16 0.03 -0.03 -0.04 1.41 1.53 1a0dA1 ARG 284 H 0.05 0.78 -0.10 -0.55 8.46 8.64 1a0dA1 ARG 284 HA 0.05 -0.05 0.31 -0.75 4.34 3.90 1a0dA1 ARG 284 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 1a0dA1 ARG 284 HB3 0.01 0.07 0.14 -0.04 1.80 1.98 1a0dA1 ARG 284 HG2 0.00 0.01 -0.21 -0.04 1.67 1.43 1a0dA1 ARG 284 HG3 0.01 0.03 -0.00 -0.04 1.67 1.66 1a0dA1 ARG 284 HD2 -0.00 0.15 -0.10 -0.04 3.22 3.23 1a0dA1 ARG 284 HD3 0.01 -0.12 -0.07 -0.04 3.22 2.99 1a0dA1 ILE 285 H 0.02 0.62 -0.08 -0.55 8.25 8.26 1a0dA1 ILE 285 HA -0.04 0.08 0.40 -0.75 4.18 3.86 1a0dA1 ILE 285 HB -0.12 -0.04 0.14 -0.04 1.89 1.83 1a0dA1 ILE 285 HG12 0.02 0.15 0.08 -0.04 1.49 1.69 1a0dA1 ILE 285 HG13 -0.33 0.02 -0.28 -0.04 1.21 0.59 1a0dA1 ILE 285 HG23 -0.05 0.07 0.04 -0.04 0.93 0.95 1a0dA1 ILE 285 HD13 -0.07 -0.05 -0.04 -0.04 0.88 0.68 1a0dA1 HIS 286 H 0.15 0.40 -0.61 -0.55 8.41 7.81 1a0dA1 HIS 286 HA 0.02 0.14 0.86 -0.75 4.63 4.89 1a0dA1 HIS 286 HB2 0.09 0.10 0.09 -0.04 3.26 3.51 1a0dA1 HIS 286 HB3 0.07 -0.05 0.12 -0.04 3.20 3.30 1a0dA1 HIS 286 HD2 0.04 0.00 0.01 -0.04 6.97 6.97 1a0dA1 HIS 286 HE1 0.01 -0.10 -0.06 -0.04 7.75 7.55 1a0dA1 GLY 287 H 0.05 0.53 -0.09 -0.55 8.43 8.38 1a0dA1 GLY 287 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 1a0dA1 GLY 287 HA3 0.02 0.03 0.41 -0.51 4.01 3.97 1a0dA1 MET 288 H 0.11 0.45 -0.21 -0.55 8.47 8.27 1a0dA1 MET 288 HA -0.00 0.32 0.91 -0.75 4.52 5.00 1a0dA1 MET 288 HB2 0.16 -0.03 -0.00 -0.04 2.15 2.24 1a0dA1 MET 288 HB3 -0.21 -0.21 0.20 -0.04 2.03 1.76 1a0dA1 MET 288 HG2 -0.06 0.20 0.00 -0.04 2.63 2.73 1a0dA1 MET 288 HG3 0.05 0.31 -0.47 -0.04 2.56 2.41 1a0dA1 MET 288 HE3 -0.43 -0.03 -0.10 -0.04 2.10 1.50 1a0dA1 LEU 289 H 0.06 0.24 -0.24 -0.55 8.37 7.89 1a0dA1 LEU 289 HA 0.13 -0.01 0.69 -0.75 4.35 4.40 1a0dA1 LEU 289 HB2 0.07 -0.09 -0.02 -0.04 1.64 1.55 1a0dA1 LEU 289 HB3 0.04 0.13 0.11 -0.04 1.64 1.88 1a0dA1 LEU 289 HG 0.03 0.13 -0.14 -0.04 1.64 1.62 1a0dA1 LEU 289 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 1a0dA1 LEU 289 HD23 0.01 0.00 -0.09 -0.04 0.89 0.78 1a0dA1 GLY 290 H 0.10 0.33 0.27 -0.55 8.43 8.58 1a0dA1 GLY 290 HA2 0.02 0.16 0.51 -0.51 4.01 4.19 1a0dA1 GLY 290 HA3 0.03 -0.04 0.17 -0.51 4.01 3.66 1a0dA1 SER 291 H 0.07 0.44 0.34 -0.55 8.46 8.76 1a0dA1 SER 291 HA 0.04 0.18 0.49 -0.75 4.49 4.45 1a0dA1 SER 291 HB2 0.05 0.23 -0.19 -0.04 3.95 4.00 1a0dA1 SER 291 HB3 0.04 -0.11 -0.16 -0.04 3.93 3.66 1a0dA1 VAL 292 H 0.06 0.59 0.30 -0.55 8.24 8.65 1a0dA1 VAL 292 HA 0.12 0.18 1.10 -0.75 4.13 4.78 1a0dA1 VAL 292 HB 0.01 0.10 0.06 -0.04 2.12 2.25 1a0dA1 VAL 292 HG13 0.26 -0.03 -0.24 -0.04 0.97 0.92 1a0dA1 VAL 292 HG23 0.07 -0.00 -0.23 -0.04 0.95 0.75 1a0dA1 ASP 293 H 0.07 0.64 0.17 -0.55 8.40 8.74 1a0dA1 ASP 293 HA 0.03 0.29 0.88 -0.75 4.63 5.08 1a0dA1 ASP 293 HB2 -0.05 -0.06 0.06 -0.04 2.71 2.61 1a0dA1 ASP 293 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.57 1a0dA1 ALA 294 H -0.20 0.59 -0.06 -0.55 8.40 8.18 1a0dA1 ALA 294 HA -0.00 0.01 0.69 -0.75 4.34 4.28 1a0dA1 ALA 294 HB3 -0.41 0.03 -0.02 -0.04 1.41 0.97 1a0dA1 ASN 295 H -0.17 0.07 0.19 -0.55 8.53 8.08 1a0dA1 ASN 295 HA -0.06 0.30 0.61 -0.75 4.76 4.85 1a0dA1 ASN 295 HB2 -0.16 0.06 0.07 -0.04 2.88 2.81 1a0dA1 ASN 295 HB3 -0.16 0.14 -0.37 -0.04 2.79 2.37 1a0dA1 ASN 295 HD21 -0.21 -0.15 -0.03 -0.04 7.03 6.59 1a0dA1 ASN 295 HD22 -0.12 0.35 0.04 -0.04 7.74 7.97 1a0dA1 GLN 296 H -0.11 0.32 0.16 -0.55 8.47 8.30 1a0dA1 GLN 296 HA -0.10 -0.05 0.66 -0.75 4.36 4.11 1a0dA1 GLN 296 HB2 0.01 0.08 -0.27 -0.04 2.15 1.92 1a0dA1 GLN 296 HB3 -0.00 0.14 -0.42 -0.04 2.02 1.69 1a0dA1 GLN 296 HG2 -0.02 0.14 -0.22 -0.04 2.40 2.25 1a0dA1 GLN 296 HG3 -0.01 -0.05 0.07 -0.04 2.39 2.36 1a0dA1 GLN 296 HE21 0.03 -0.04 0.03 -0.04 6.97 6.94 1a0dA1 GLN 296 HE22 0.01 0.08 -0.05 -0.04 7.69 7.69 1a0dA1 GLY 297 H -0.08 0.13 0.13 -0.55 8.43 8.06 1a0dA1 GLY 297 HA2 -0.09 0.11 0.98 -0.51 4.01 4.50 1a0dA1 GLY 297 HA3 -0.10 0.10 0.41 -0.51 4.01 3.91 1a0dA1 ASP 298 H -0.18 0.32 0.25 -0.55 8.40 8.24 1a0dA1 ASP 298 HA -0.09 0.14 0.84 -0.75 4.63 4.77 1a0dA1 ASP 298 HB2 -0.13 0.05 0.05 -0.04 2.71 2.63 1a0dA1 ASP 298 HB3 -0.26 0.04 0.16 -0.04 2.70 2.59 1a0dA1 MET 299 H -0.08 0.18 0.13 -0.55 8.47 8.15 1a0dA1 MET 299 HA -0.10 0.21 0.21 -0.75 4.52 4.09 1a0dA1 MET 299 HB2 -0.05 -0.01 0.08 -0.04 2.15 2.12 1a0dA1 MET 299 HB3 -0.05 0.09 0.09 -0.04 2.03 2.12 1a0dA1 MET 299 HG2 -0.06 0.04 -0.11 -0.04 2.63 2.46 1a0dA1 MET 299 HG3 -0.04 -0.06 -0.03 -0.04 2.56 2.39 1a0dA1 MET 299 HE3 -0.00 -0.03 -0.01 -0.04 2.10 2.02 1a0dA1 LEU 300 H -0.12 -0.03 -0.33 -0.55 8.37 7.35 1a0dA1 LEU 300 HA -0.08 0.23 0.76 -0.75 4.35 4.50 1a0dA1 LEU 300 HB2 -0.09 -0.06 0.00 -0.04 1.64 1.46 1a0dA1 LEU 300 HB3 -0.07 0.04 0.10 -0.04 1.64 1.67 1a0dA1 LEU 300 HG -0.04 0.03 0.01 -0.04 1.64 1.60 1a0dA1 LEU 300 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.84 1a0dA1 LEU 300 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.71 1a0dA1 LEU 301 H -0.27 0.36 -0.27 -0.55 8.37 7.64 1a0dA1 LEU 301 HA -0.54 0.16 0.87 -0.75 4.35 4.09 1a0dA1 LEU 301 HB2 -0.59 -0.06 0.14 -0.04 1.64 1.08 1a0dA1 LEU 301 HB3 -1.74 -0.01 -0.03 -0.04 1.64 -0.17 1a0dA1 LEU 301 HG -0.92 0.05 -0.02 -0.04 1.64 0.71 1a0dA1 LEU 301 HD13 -0.18 0.05 -0.28 -0.04 0.93 0.48 1a0dA1 LEU 301 HD23 -0.24 -0.02 -0.03 -0.04 0.89 0.56 1a0dA1 GLY 302 H -0.24 0.16 0.04 -0.55 8.43 7.84 1a0dA1 GLY 302 HA2 -0.10 0.17 0.27 -0.51 4.01 3.83 1a0dA1 GLY 302 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 1a0dA1 TRP 303 H -0.57 0.23 -0.45 -0.55 7.97 6.64 1a0dA1 TRP 303 HA -0.00 0.19 0.63 -0.75 4.62 4.67 1a0dA1 TRP 303 HB2 0.02 0.00 0.08 -0.04 3.23 3.29 1a0dA1 TRP 303 HB3 0.02 0.06 -0.13 -0.04 3.23 3.14 1a0dA1 TRP 303 HD1 0.03 0.37 -0.34 -0.04 7.22 7.23 1a0dA1 TRP 303 HE1 0.03 -0.01 -0.09 -0.04 10.20 10.09 1a0dA1 TRP 303 HE3 0.02 0.03 -0.21 -0.04 7.59 7.40 1a0dA1 TRP 303 HZ2 0.03 0.00 -0.04 -0.04 7.44 7.39 1a0dA1 TRP 303 HZ3 0.02 0.04 -0.01 -0.04 7.13 7.15 1a0dA1 TRP 303 HH2 0.01 0.03 -0.02 -0.04 7.19 7.18 1a0dA1 ASP 304 H 0.24 0.18 0.09 -0.55 8.40 8.36 1a0dA1 ASP 304 HA 0.04 -0.03 0.54 -0.75 4.63 4.43 1a0dA1 ASP 304 HB2 0.13 0.07 0.13 -0.04 2.71 2.99 1a0dA1 ASP 304 HB3 0.11 0.03 -0.08 -0.04 2.70 2.73 1a0dA1 THR 305 H -0.03 -0.03 0.29 -0.55 8.28 7.97 1a0dA1 THR 305 HA 0.17 0.28 0.90 -0.75 4.39 4.98 1a0dA1 THR 305 HB 0.03 0.04 0.09 -0.04 4.32 4.43 1a0dA1 THR 305 HG23 -0.22 0.07 -0.05 -0.04 1.22 0.98 1a0dA1 ASP 306 H -0.03 -0.11 0.12 -0.55 8.40 7.83 1a0dA1 ASP 306 HA -0.10 -0.06 0.38 -0.75 4.63 4.09 1a0dA1 ASP 306 HB2 -0.11 0.16 -0.31 -0.04 2.71 2.41 1a0dA1 ASP 306 HB3 -0.23 -0.00 0.12 -0.04 2.70 2.55 1a0dA1 GLU 307 H -0.07 0.27 0.04 -0.55 8.60 8.30 1a0dA1 GLU 307 HA -0.03 0.23 0.66 -0.75 4.29 4.39 1a0dA1 GLU 307 HB2 -0.03 0.17 0.06 -0.04 2.09 2.25 1a0dA1 GLU 307 HB3 0.03 0.10 -0.06 -0.04 1.99 2.02 1a0dA1 GLU 307 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 1a0dA1 GLU 307 HG3 -0.00 -0.04 -0.07 -0.04 2.34 2.19 1a0dA1 PHE 308 H 0.22 0.13 0.15 -0.55 8.34 8.29 1a0dA1 PHE 308 HA 0.01 0.16 0.50 -0.75 4.62 4.53 1a0dA1 PHE 308 HB2 -0.07 -0.07 0.09 -0.04 3.15 3.06 1a0dA1 PHE 308 HB3 -0.09 0.11 -0.05 -0.04 3.06 2.99 1a0dA1 PHE 308 HD2 -0.30 0.03 -0.06 -0.04 7.28 6.91 1a0dA1 PHE 308 HE2 -0.73 -0.03 -0.27 -0.04 7.38 6.30 1a0dA1 PHE 308 HZ -0.43 0.07 -0.16 -0.04 7.32 6.76 1a0dA1 PRO 309 HA 0.12 -0.09 0.34 -0.51 4.44 4.29 1a0dA1 PRO 309 HB2 0.44 0.09 0.10 -0.04 2.28 2.86 1a0dA1 PRO 309 HB3 0.31 -0.03 -0.05 -0.04 2.02 2.22 1a0dA1 PRO 309 HG2 0.55 0.09 -0.09 -0.04 2.03 2.54 1a0dA1 PRO 309 HG3 0.23 -0.03 -0.37 -0.04 2.03 1.83 1a0dA1 PRO 309 HD2 0.43 0.08 0.16 -0.04 3.68 4.31 1a0dA1 PRO 309 HD3 0.14 0.18 0.22 -0.04 3.65 4.16 1a0dA1 THR 310 H 0.07 -0.01 0.21 -0.55 8.28 8.00 1a0dA1 THR 310 HA 0.05 0.30 0.83 -0.75 4.39 4.82 1a0dA1 THR 310 HB 0.03 -0.00 0.03 -0.04 4.32 4.33 1a0dA1 THR 310 HG23 0.06 0.03 -0.25 -0.04 1.22 1.02 1a0dA1 ASP 311 H 0.03 -0.02 0.13 -0.55 8.40 7.99 1a0dA1 ASP 311 HA 0.01 0.11 0.51 -0.75 4.63 4.51 1a0dA1 ASP 311 HB2 0.04 0.09 0.16 -0.04 2.71 2.97 1a0dA1 ASP 311 HB3 0.05 -0.04 0.21 -0.04 2.70 2.87 1a0dA1 LEU 312 H -0.08 0.25 0.27 -0.55 8.37 8.25 1a0dA1 LEU 312 HA -0.12 0.13 0.31 -0.75 4.35 3.91 1a0dA1 LEU 312 HB2 -0.26 -0.01 0.10 -0.04 1.64 1.42 1a0dA1 LEU 312 HB3 -0.20 0.04 0.05 -0.04 1.64 1.50 1a0dA1 LEU 312 HG -0.11 0.13 0.14 -0.04 1.64 1.76 1a0dA1 LEU 312 HD13 -0.17 0.02 0.03 -0.04 0.93 0.76 1a0dA1 LEU 312 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 1a0dA1 TYR 313 H 0.00 0.07 -0.16 -0.55 8.29 7.65 1a0dA1 TYR 313 HA -0.00 0.17 0.50 -0.75 4.56 4.48 1a0dA1 TYR 313 HB2 0.00 -0.07 0.09 -0.04 3.06 3.03 1a0dA1 TYR 313 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 1a0dA1 TYR 313 HD2 0.01 -0.02 0.01 -0.04 7.15 7.11 1a0dA1 TYR 313 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 1a0dA1 SER 314 H 0.11 0.10 -0.22 -0.55 8.46 7.90 1a0dA1 SER 314 HA 0.12 -0.00 0.29 -0.75 4.49 4.15 1a0dA1 SER 314 HB2 0.08 0.10 0.15 -0.04 3.95 4.23 1a0dA1 SER 314 HB3 0.16 0.07 -0.04 -0.04 3.93 4.09 1a0dA1 THR 315 H -0.10 0.41 -0.12 -0.55 8.28 7.92 1a0dA1 THR 315 HA -0.46 0.02 0.31 -0.75 4.39 3.50 1a0dA1 THR 315 HB -0.79 0.04 -0.03 -0.04 4.32 3.50 1a0dA1 THR 315 HG23 -0.77 0.01 -0.22 -0.04 1.22 0.20 1a0dA1 THR 316 H -0.07 0.49 -0.22 -0.55 8.28 7.93 1a0dA1 THR 316 HA 0.01 0.14 0.47 -0.75 4.39 4.26 1a0dA1 THR 316 HB 0.05 0.04 0.19 -0.04 4.32 4.56 1a0dA1 THR 316 HG23 0.09 -0.01 -0.12 -0.04 1.22 1.13 1a0dA1 LEU 317 H 0.05 0.70 -0.04 -0.55 8.37 8.54 1a0dA1 LEU 317 HA 0.05 0.03 0.36 -0.75 4.35 4.04 1a0dA1 LEU 317 HB2 0.06 0.18 0.16 -0.04 1.64 1.99 1a0dA1 LEU 317 HB3 0.01 -0.14 -0.04 -0.04 1.64 1.43 1a0dA1 LEU 317 HG -0.05 -0.06 0.00 -0.04 1.64 1.49 1a0dA1 LEU 317 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1a0dA1 LEU 317 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 1a0dA1 ALA 318 H 0.02 0.67 -0.20 -0.55 8.40 8.34 1a0dA1 ALA 318 HA -0.18 -0.04 0.47 -0.75 4.34 3.84 1a0dA1 ALA 318 HB3 -0.07 -0.00 0.03 -0.04 1.41 1.32 1a0dA1 MET 319 H 0.07 0.72 -0.01 -0.55 8.47 8.71 1a0dA1 MET 319 HA 0.10 -0.00 0.32 -0.75 4.52 4.19 1a0dA1 MET 319 HB2 0.08 0.17 0.03 -0.04 2.15 2.39 1a0dA1 MET 319 HB3 0.07 -0.02 -0.08 -0.04 2.03 1.97 1a0dA1 MET 319 HG2 0.18 0.08 0.01 -0.04 2.63 2.86 1a0dA1 MET 319 HG3 0.15 -0.00 -0.22 -0.04 2.56 2.46 1a0dA1 MET 319 HE3 0.04 -0.00 -0.05 -0.04 2.10 2.05 1a0dA1 TYR 320 H 0.19 0.47 -0.32 -0.55 8.29 8.07 1a0dA1 TYR 320 HA 0.03 0.06 0.38 -0.75 4.56 4.28 1a0dA1 TYR 320 HB2 0.06 0.06 0.10 -0.04 3.06 3.24 1a0dA1 TYR 320 HB3 0.03 0.11 0.09 -0.04 2.98 3.16 1a0dA1 TYR 320 HD2 0.05 0.05 -0.15 -0.04 7.15 7.05 1a0dA1 TYR 320 HE2 0.06 -0.03 -0.13 -0.04 6.85 6.72 1a0dA1 GLU 321 H 0.13 0.33 -0.29 -0.55 8.60 8.22 1a0dA1 GLU 321 HA 0.09 0.04 0.39 -0.75 4.29 4.05 1a0dA1 GLU 321 HB2 -0.03 0.18 0.16 -0.04 2.09 2.36 1a0dA1 GLU 321 HB3 -0.01 -0.04 -0.09 -0.04 1.99 1.81 1a0dA1 GLU 321 HG2 0.06 0.23 0.14 -0.04 2.34 2.72 1a0dA1 GLU 321 HG3 -0.03 -0.10 0.09 -0.04 2.34 2.25 1a0dA1 ILE 322 H 0.02 0.45 -0.12 -0.55 8.25 8.05 1a0dA1 ILE 322 HA 0.01 0.09 0.29 -0.75 4.18 3.82 1a0dA1 ILE 322 HB 0.04 0.05 0.06 -0.04 1.89 2.00 1a0dA1 ILE 322 HG12 0.00 0.00 -0.14 -0.04 1.49 1.31 1a0dA1 ILE 322 HG13 -0.01 0.12 -0.07 -0.04 1.21 1.21 1a0dA1 ILE 322 HG23 0.02 0.02 -0.27 -0.04 0.93 0.67 1a0dA1 ILE 322 HD13 0.07 -0.03 -0.19 -0.04 0.88 0.68 1a0dA1 LEU 323 H -0.01 0.73 -0.11 -0.55 8.37 8.43 1a0dA1 LEU 323 HA 0.01 0.02 0.38 -0.75 4.35 4.02 1a0dA1 LEU 323 HB2 -0.11 0.07 0.09 -0.04 1.64 1.65 1a0dA1 LEU 323 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 1a0dA1 LEU 323 HG -0.01 0.15 0.02 -0.04 1.64 1.75 1a0dA1 LEU 323 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1a0dA1 LEU 323 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1a0dA1 LYS 324 H -0.10 0.44 -0.26 -0.55 8.42 7.95 1a0dA1 LYS 324 HA -0.09 0.05 0.43 -0.75 4.32 3.96 1a0dA1 LYS 324 HB2 -0.07 0.09 0.14 -0.04 1.87 1.99 1a0dA1 LYS 324 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 1a0dA1 LYS 324 HG2 -0.23 -0.03 0.01 -0.04 1.46 1.18 1a0dA1 LYS 324 HG3 -0.50 0.12 0.06 -0.04 1.46 1.10 1a0dA1 LYS 324 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.55 1a0dA1 LYS 324 HD3 -0.04 0.03 0.01 -0.04 1.68 1.63 1a0dA1 LYS 324 HE2 -0.07 0.04 0.01 -0.04 2.99 2.92 1a0dA1 LYS 324 HE3 -0.24 -0.02 0.00 -0.04 2.99 2.70 1a0dA1 ASN 325 H -0.02 0.28 -0.50 -0.55 8.53 7.74 1a0dA1 ASN 325 HA -0.01 0.03 0.49 -0.75 4.76 4.52 1a0dA1 ASN 325 HB2 0.00 -0.08 0.08 -0.04 2.88 2.84 1a0dA1 ASN 325 HB3 0.00 0.16 0.11 -0.04 2.79 3.03 1a0dA1 ASN 325 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1a0dA1 ASN 325 HD22 0.01 0.41 -0.04 -0.04 7.74 8.08 1a0dA1 GLY 326 H -0.01 0.32 -0.59 -0.55 8.43 7.61 1a0dA1 GLY 326 HA2 0.01 -0.02 0.30 -0.51 4.01 3.78 1a0dA1 GLY 326 HA3 -0.00 0.09 0.73 -0.51 4.01 4.32 1a0dA1 GLY 327 H 0.01 0.41 0.08 -0.55 8.43 8.39 1a0dA1 GLY 327 HA2 0.05 -0.06 0.18 -0.51 4.01 3.67 1a0dA1 GLY 327 HA3 0.04 0.13 0.72 -0.51 4.01 4.38 1a0dA1 LEU 328 H 0.01 0.22 0.06 -0.55 8.37 8.12 1a0dA1 LEU 328 HA 0.00 0.06 0.33 -0.75 4.35 3.99 1a0dA1 LEU 328 HB2 -0.02 0.17 -0.12 -0.04 1.64 1.63 1a0dA1 LEU 328 HB3 -0.03 -0.05 -0.39 -0.04 1.64 1.13 1a0dA1 LEU 328 HG -0.00 -0.08 -0.13 -0.04 1.64 1.38 1a0dA1 LEU 328 HD13 -0.07 0.00 -0.18 -0.04 0.93 0.64 1a0dA1 LEU 328 HD23 -0.01 -0.04 -0.22 -0.04 0.89 0.59 1a0dA1 GLY 329 H -0.00 0.03 -0.31 -0.55 8.43 7.60 1a0dA1 GLY 329 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1a0dA1 GLY 329 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1a0dA1 ARG 330 H -0.01 0.16 0.33 -0.55 8.46 8.39 1a0dA1 ARG 330 HA -0.02 0.12 0.66 -0.75 4.34 4.34 1a0dA1 ARG 330 HB2 -0.02 -0.05 0.14 -0.04 1.90 1.92 1a0dA1 ARG 330 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 1a0dA1 ARG 330 HG2 -0.01 0.09 0.09 -0.04 1.67 1.79 1a0dA1 ARG 330 HG3 -0.01 0.00 0.18 -0.04 1.67 1.80 1a0dA1 ARG 330 HD2 -0.02 0.00 0.07 -0.04 3.22 3.23 1a0dA1 ARG 330 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.13 1a0dA1 GLY 331 H -0.02 0.48 0.09 -0.55 8.43 8.44 1a0dA1 GLY 331 HA2 -0.01 0.02 0.65 -0.51 4.01 4.16 1a0dA1 GLY 331 HA3 0.01 0.08 0.50 -0.51 4.01 4.09 1a0dA1 GLY 332 H -0.00 0.02 0.22 -0.55 8.43 8.12 1a0dA1 GLY 332 HA2 -0.11 0.20 0.53 -0.51 4.01 4.13 1a0dA1 GLY 332 HA3 -0.19 0.19 0.23 -0.51 4.01 3.73 1a0dA1 LEU 333 H -0.12 0.64 0.04 -0.55 8.37 8.39 1a0dA1 LEU 333 HA -0.18 0.09 0.89 -0.75 4.35 4.39 1a0dA1 LEU 333 HB2 -0.15 0.11 0.16 -0.04 1.64 1.73 1a0dA1 LEU 333 HB3 -0.53 -0.13 0.05 -0.04 1.64 0.99 1a0dA1 LEU 333 HG -0.20 0.14 -0.11 -0.04 1.64 1.42 1a0dA1 LEU 333 HD13 -0.43 -0.01 -0.00 -0.04 0.93 0.44 1a0dA1 LEU 333 HD23 -0.27 -0.03 -0.10 -0.04 0.89 0.45 1a0dA1 ASN 334 H -0.07 0.64 0.12 -0.55 8.53 8.68 1a0dA1 ASN 334 HA -0.14 0.17 0.57 -0.75 4.76 4.61 1a0dA1 ASN 334 HB2 -0.08 0.06 -0.11 -0.04 2.88 2.71 1a0dA1 ASN 334 HB3 0.12 0.04 0.12 -0.04 2.79 3.02 1a0dA1 ASN 334 HD21 0.02 -0.08 -0.28 -0.04 7.03 6.65 1a0dA1 ASN 334 HD22 0.34 -0.03 -0.19 -0.04 7.74 7.82 1a0dA1 PHE 335 H -0.04 0.76 0.31 -0.55 8.34 8.82 1a0dA1 PHE 335 HA -0.14 0.22 0.65 -0.75 4.62 4.60 1a0dA1 PHE 335 HB2 -0.00 -0.00 0.36 -0.04 3.15 3.46 1a0dA1 PHE 335 HB3 -0.26 -0.07 0.16 -0.04 3.06 2.85 1a0dA1 PHE 335 HD2 -0.03 0.10 0.10 -0.04 7.28 7.40 1a0dA1 PHE 335 HE2 -0.40 -0.00 -0.01 -0.04 7.38 6.93 1a0dA1 PHE 335 HZ -0.71 0.01 -0.22 -0.04 7.32 6.36 1a0dA1 ASP 336 H -0.05 0.36 -0.14 -0.55 8.40 8.03 1a0dA1 ASP 336 HA 0.06 0.04 0.53 -0.75 4.63 4.51 1a0dA1 ASP 336 HB2 0.23 0.03 -0.04 -0.04 2.71 2.88 1a0dA1 ASP 336 HB3 0.04 -0.06 0.02 -0.04 2.70 2.67 1a0dA1 ALA 337 H -0.27 0.52 -0.68 -0.55 8.40 7.42 1a0dA1 ALA 337 HA -0.40 0.17 0.69 -0.75 4.34 4.05 1a0dA1 ALA 337 HB3 -1.40 -0.00 -0.26 -0.04 1.41 -0.30 1a0dA1 LYS 338 H -0.41 0.61 0.28 -0.55 8.42 8.34 1a0dA1 LYS 338 HA -0.09 0.05 0.73 -0.75 4.32 4.26 1a0dA1 LYS 338 HB2 -0.93 -0.06 -0.20 -0.04 1.87 0.63 1a0dA1 LYS 338 HB3 -0.40 0.08 -0.04 -0.04 1.79 1.39 1a0dA1 LYS 338 HG2 -0.02 0.34 -0.28 -0.04 1.46 1.46 1a0dA1 LYS 338 HG3 -0.04 -0.09 -0.04 -0.04 1.46 1.25 1a0dA1 LYS 338 HD2 -0.03 0.08 -0.12 -0.04 1.69 1.58 1a0dA1 LYS 338 HD3 0.04 -0.03 -0.09 -0.04 1.68 1.56 1a0dA1 LYS 338 HE2 -0.06 -0.07 -0.12 -0.04 2.99 2.70 1a0dA1 LYS 338 HE3 -0.18 -0.03 -0.18 -0.04 2.99 2.56 1a0dA1 VAL 339 H 0.13 0.15 0.09 -0.55 8.24 8.05 1a0dA1 VAL 339 HA 0.17 -0.02 0.61 -0.75 4.13 4.14 1a0dA1 VAL 339 HB 0.04 -0.02 0.13 -0.04 2.12 2.23 1a0dA1 VAL 339 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.86 1a0dA1 VAL 339 HG23 0.07 0.05 -0.11 -0.04 0.95 0.91 1a0dA1 ARG 340 H 0.08 0.04 0.18 -0.55 8.46 8.21 1a0dA1 ARG 340 HA 0.08 0.14 0.46 -0.75 4.34 4.27 1a0dA1 ARG 340 HB2 0.05 -0.06 0.08 -0.04 1.90 1.93 1a0dA1 ARG 340 HB3 0.07 -0.05 0.09 -0.04 1.80 1.87 1a0dA1 ARG 340 HG2 0.06 0.00 0.13 -0.04 1.67 1.82 1a0dA1 ARG 340 HG3 0.05 0.02 0.05 -0.04 1.67 1.75 1a0dA1 ARG 340 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 1a0dA1 ARG 340 HD3 0.07 -0.01 0.05 -0.04 3.22 3.29 1a0dA1 ARG 341 H 0.10 0.15 0.13 -0.55 8.46 8.29 1a0dA1 ARG 341 HA 0.12 0.14 0.25 -0.75 4.34 4.09 1a0dA1 ARG 341 HB2 0.10 0.01 0.11 -0.04 1.90 2.07 1a0dA1 ARG 341 HB3 0.10 -0.06 -0.00 -0.04 1.80 1.80 1a0dA1 ARG 341 HG2 0.09 -0.04 -0.01 -0.04 1.67 1.66 1a0dA1 ARG 341 HG3 0.09 0.10 0.14 -0.04 1.67 1.96 1a0dA1 ARG 341 HD2 0.06 0.36 0.04 -0.04 3.22 3.64 1a0dA1 ARG 341 HD3 0.08 -0.13 -0.04 -0.04 3.22 3.09 1a0dA1 GLY 342 H 0.11 -0.04 -0.43 -0.55 8.43 7.53 1a0dA1 GLY 342 HA2 0.27 0.14 0.48 -0.51 4.01 4.39 1a0dA1 GLY 342 HA3 0.11 -0.01 0.21 -0.51 4.01 3.80 1a0dA1 SER 343 H 0.06 0.48 -0.43 -0.55 8.46 8.02 1a0dA1 SER 343 HA -0.17 0.09 0.74 -0.75 4.49 4.39 1a0dA1 SER 343 HB2 0.02 0.04 0.22 -0.04 3.95 4.19 1a0dA1 SER 343 HB3 -0.02 -0.04 0.15 -0.04 3.93 3.98 1a0dA1 PHE 344 H -0.72 0.28 -0.29 -0.55 8.34 7.06 1a0dA1 PHE 344 HA 0.02 0.17 0.44 -0.75 4.62 4.49 1a0dA1 PHE 344 HB2 0.00 0.03 0.08 -0.04 3.15 3.22 1a0dA1 PHE 344 HB3 0.02 0.16 -0.10 -0.04 3.06 3.10 1a0dA1 PHE 344 HD2 0.01 0.05 -0.12 -0.04 7.28 7.19 1a0dA1 PHE 344 HE2 0.01 -0.04 0.01 -0.04 7.38 7.32 1a0dA1 PHE 344 HZ 0.01 -0.04 0.01 -0.04 7.32 7.27 1a0dA1 GLU 345 H -0.25 0.00 -0.22 -0.55 8.60 7.58 1a0dA1 GLU 345 HA 0.05 0.25 0.76 -0.75 4.29 4.60 1a0dA1 GLU 345 HB2 -0.09 -0.09 0.04 -0.04 2.09 1.90 1a0dA1 GLU 345 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 1a0dA1 GLU 345 HG2 -0.02 0.09 0.02 -0.04 2.34 2.38 1a0dA1 GLU 345 HG3 -0.48 -0.04 0.02 -0.04 2.34 1.79 1a0dA1 PRO 346 HA 0.09 0.17 0.45 -0.51 4.44 4.64 1a0dA1 PRO 346 HB2 0.18 -0.05 0.13 -0.04 2.28 2.49 1a0dA1 PRO 346 HB3 0.22 0.06 0.18 -0.04 2.02 2.44 1a0dA1 PRO 346 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 1a0dA1 PRO 346 HG3 -0.03 0.39 0.16 -0.04 2.03 2.51 1a0dA1 PRO 346 HD2 0.03 0.01 0.24 -0.04 3.68 3.92 1a0dA1 PRO 346 HD3 0.03 0.18 0.33 -0.04 3.65 4.15 1a0dA1 GLU 347 H 0.02 0.15 -0.12 -0.55 8.60 8.11 1a0dA1 GLU 347 HA 0.09 0.10 0.35 -0.75 4.29 4.07 1a0dA1 GLU 347 HB2 -0.12 0.01 0.01 -0.04 2.09 1.95 1a0dA1 GLU 347 HB3 -0.48 0.03 0.06 -0.04 1.99 1.56 1a0dA1 GLU 347 HG2 -0.08 0.06 0.01 -0.04 2.34 2.29 1a0dA1 GLU 347 HG3 -0.05 0.01 0.02 -0.04 2.34 2.27 1a0dA1 ASP 348 H -0.04 0.39 -0.56 -0.55 8.40 7.65 1a0dA1 ASP 348 HA 0.03 -0.00 0.49 -0.75 4.63 4.39 1a0dA1 ASP 348 HB2 -0.02 0.40 0.04 -0.04 2.71 3.09 1a0dA1 ASP 348 HB3 -0.00 -0.06 0.09 -0.04 2.70 2.69 1a0dA1 LEU 349 H -0.03 0.53 -0.18 -0.55 8.37 8.15 1a0dA1 LEU 349 HA -0.09 0.01 0.42 -0.75 4.35 3.93 1a0dA1 LEU 349 HB2 -0.19 0.16 0.17 -0.04 1.64 1.74 1a0dA1 LEU 349 HB3 -0.38 -0.03 0.03 -0.04 1.64 1.23 1a0dA1 LEU 349 HG -0.04 0.02 0.09 -0.04 1.64 1.67 1a0dA1 LEU 349 HD13 -0.08 0.02 0.08 -0.04 0.93 0.91 1a0dA1 LEU 349 HD23 -0.13 -0.02 0.06 -0.04 0.89 0.76 1a0dA1 PHE 350 H 0.00 0.21 -0.34 -0.55 8.34 7.66 1a0dA1 PHE 350 HA -0.12 0.10 0.50 -0.75 4.62 4.35 1a0dA1 PHE 350 HB2 -0.37 0.12 0.17 -0.04 3.15 3.02 1a0dA1 PHE 350 HB3 -0.25 0.03 -0.01 -0.04 3.06 2.79 1a0dA1 PHE 350 HD2 -0.27 0.00 -0.01 -0.04 7.28 6.96 1a0dA1 PHE 350 HE2 -0.61 0.01 -0.08 -0.04 7.38 6.66 1a0dA1 PHE 350 HZ -0.62 0.01 -0.05 -0.04 7.32 6.62 1a0dA1 TYR 351 H -0.22 0.49 0.09 -0.55 8.29 8.10 1a0dA1 TYR 351 HA -0.04 0.11 0.39 -0.75 4.56 4.26 1a0dA1 TYR 351 HB2 -0.06 -0.02 0.19 -0.04 3.06 3.13 1a0dA1 TYR 351 HB3 -0.06 -0.02 0.05 -0.04 2.98 2.90 1a0dA1 TYR 351 HD2 -0.04 0.01 -0.03 -0.04 7.15 7.05 1a0dA1 TYR 351 HE2 -0.04 -0.03 -0.16 -0.04 6.85 6.57 1a0dA1 ALA 352 H -0.13 0.66 -0.21 -0.55 8.40 8.18 1a0dA1 ALA 352 HA -0.40 -0.05 0.32 -0.75 4.34 3.46 1a0dA1 ALA 352 HB3 -1.08 0.01 0.07 -0.04 1.41 0.37 1a0dA1 HIS 353 H -0.24 0.48 -0.16 -0.55 8.41 7.94 1a0dA1 HIS 353 HA -0.64 -0.03 0.45 -0.75 4.63 3.66 1a0dA1 HIS 353 HB2 -0.22 0.14 0.19 -0.04 3.26 3.33 1a0dA1 HIS 353 HB3 -0.26 -0.01 0.01 -0.04 3.20 2.90 1a0dA1 HIS 353 HD2 -0.12 0.00 0.02 -0.04 6.97 6.83 1a0dA1 HIS 353 HE1 -0.00 -0.03 0.03 -0.04 7.75 7.71 1a0dA1 ILE 354 H -0.03 0.69 -0.13 -0.55 8.25 8.24 1a0dA1 ILE 354 HA 0.30 0.00 0.45 -0.75 4.18 4.17 1a0dA1 ILE 354 HB 0.07 0.13 0.19 -0.04 1.89 2.23 1a0dA1 ILE 354 HG12 -0.21 -0.05 -0.06 -0.04 1.49 1.13 1a0dA1 ILE 354 HG13 0.01 0.15 0.04 -0.04 1.21 1.37 1a0dA1 ILE 354 HG23 0.15 -0.01 -0.07 -0.04 0.93 0.95 1a0dA1 ILE 354 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.64 1a0dA1 ALA 355 H -0.05 0.67 -0.06 -0.55 8.40 8.41 1a0dA1 ALA 355 HA 0.07 -0.04 0.35 -0.75 4.34 3.96 1a0dA1 ALA 355 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1a0dA1 GLY 356 H -0.17 0.50 -0.15 -0.55 8.43 8.07 1a0dA1 GLY 356 HA2 0.21 0.30 0.40 -0.51 4.01 4.41 1a0dA1 GLY 356 HA3 -0.02 -0.00 0.33 -0.51 4.01 3.81 1a0dA1 MET 357 H -0.17 0.68 -0.07 -0.55 8.47 8.36 1a0dA1 MET 357 HA -0.20 0.01 0.47 -0.75 4.52 4.06 1a0dA1 MET 357 HB2 -0.02 0.08 0.23 -0.04 2.15 2.40 1a0dA1 MET 357 HB3 -0.50 -0.07 0.06 -0.04 2.03 1.47 1a0dA1 MET 357 HG2 -1.46 -0.06 0.04 -0.04 2.63 1.10 1a0dA1 MET 357 HG3 -0.67 0.06 0.12 -0.04 2.56 2.03 1a0dA1 MET 357 HE3 -0.15 0.03 -0.04 -0.04 2.10 1.89 1a0dA1 ASP 358 H 0.18 0.85 0.06 -0.55 8.40 8.94 1a0dA1 ASP 358 HA 0.34 -0.11 0.48 -0.75 4.63 4.59 1a0dA1 ASP 358 HB2 0.24 0.26 0.19 -0.04 2.71 3.37 1a0dA1 ASP 358 HB3 0.36 -0.01 0.02 -0.04 2.70 3.04 1a0dA1 SER 359 H 0.16 0.63 -0.16 -0.55 8.46 8.54 1a0dA1 SER 359 HA -0.01 -0.04 0.36 -0.75 4.49 4.05 1a0dA1 SER 359 HB2 0.14 0.27 0.16 -0.04 3.95 4.48 1a0dA1 SER 359 HB3 -0.03 -0.23 -0.19 -0.04 3.93 3.44 1a0dA1 PHE 360 H 0.40 0.54 -0.22 -0.55 8.34 8.51 1a0dA1 PHE 360 HA 0.14 -0.04 0.61 -0.75 4.62 4.58 1a0dA1 PHE 360 HB2 0.42 0.20 0.17 -0.04 3.15 3.91 1a0dA1 PHE 360 HB3 0.30 0.02 -0.01 -0.04 3.06 3.33 1a0dA1 PHE 360 HD2 0.20 0.14 0.02 -0.04 7.28 7.60 1a0dA1 PHE 360 HE2 0.15 -0.03 -0.05 -0.04 7.38 7.40 1a0dA1 PHE 360 HZ 0.29 -0.08 -0.06 -0.04 7.32 7.43 1a0dA1 ALA 361 H 0.33 0.57 -0.13 -0.55 8.40 8.63 1a0dA1 ALA 361 HA 0.23 0.03 0.43 -0.75 4.34 4.28 1a0dA1 ALA 361 HB3 0.34 0.05 -0.02 -0.04 1.41 1.74 1a0dA1 VAL 362 H 0.06 0.67 -0.07 -0.55 8.24 8.35 1a0dA1 VAL 362 HA -0.05 0.05 0.42 -0.75 4.13 3.80 1a0dA1 VAL 362 HB -0.16 0.08 0.15 -0.04 2.12 2.15 1a0dA1 VAL 362 HG13 -0.21 -0.02 -0.06 -0.04 0.97 0.64 1a0dA1 VAL 362 HG23 -0.65 0.04 0.04 -0.04 0.95 0.33 1a0dA1 GLY 363 H -0.04 0.51 -0.24 -0.55 8.43 8.11 1a0dA1 GLY 363 HA2 -0.04 -0.07 0.27 -0.51 4.01 3.67 1a0dA1 GLY 363 HA3 -0.08 -0.01 0.02 -0.51 4.01 3.43 1a0dA1 LEU 364 H 0.08 0.63 -0.27 -0.55 8.37 8.27 1a0dA1 LEU 364 HA 0.03 -0.04 0.39 -0.75 4.35 3.98 1a0dA1 LEU 364 HB2 0.06 -0.00 0.07 -0.04 1.64 1.73 1a0dA1 LEU 364 HB3 0.06 0.15 0.19 -0.04 1.64 2.00 1a0dA1 LEU 364 HG -0.13 0.00 -0.36 -0.04 1.64 1.10 1a0dA1 LEU 364 HD13 -0.37 -0.01 -0.03 -0.04 0.93 0.48 1a0dA1 LEU 364 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 1a0dA1 LYS 365 H 0.04 0.61 -0.05 -0.55 8.42 8.47 1a0dA1 LYS 365 HA 0.04 -0.00 0.42 -0.75 4.32 4.02 1a0dA1 VAL 366 H 0.04 0.60 -0.01 -0.55 8.24 8.32 1a0dA1 VAL 366 HA 0.11 0.07 0.38 -0.75 4.13 3.93 1a0dA1 VAL 366 HB 0.06 0.15 0.00 -0.04 2.12 2.30 1a0dA1 VAL 366 HG13 0.00 0.06 0.05 -0.04 0.97 1.04 1a0dA1 VAL 366 HG23 0.13 -0.04 -0.23 -0.04 0.95 0.76 1a0dA1 ALA 367 H 0.08 0.69 -0.09 -0.55 8.40 8.54 1a0dA1 ALA 367 HA 0.19 -0.08 0.35 -0.75 4.34 4.05 1a0dA1 ALA 367 HB3 0.12 0.03 0.05 -0.04 1.41 1.57 1a0dA1 HIS 368 H 0.14 0.58 -0.30 -0.55 8.41 8.28 1a0dA1 HIS 368 HA -0.04 -0.01 0.40 -0.75 4.63 4.23 1a0dA1 HIS 368 HB2 -0.08 0.06 0.09 -0.04 3.26 3.30 1a0dA1 HIS 368 HB3 -0.01 0.25 0.17 -0.04 3.20 3.57 1a0dA1 HIS 368 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.90 1a0dA1 HIS 368 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 1a0dA1 ARG 369 H 0.11 0.44 -0.10 -0.55 8.46 8.36 1a0dA1 ARG 369 HA -0.04 0.02 0.51 -0.75 4.34 4.08 1a0dA1 ARG 369 HB2 0.21 0.12 0.18 -0.04 1.90 2.37 1a0dA1 ARG 369 HB3 0.29 -0.06 -0.02 -0.04 1.80 1.96 1a0dA1 ARG 369 HG2 0.13 -0.05 0.04 -0.04 1.67 1.75 1a0dA1 ARG 369 HG3 0.11 0.10 0.01 -0.04 1.67 1.84 1a0dA1 ARG 369 HD2 0.03 0.05 0.00 -0.04 3.22 3.26 1a0dA1 ARG 369 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1a0dA1 LEU 370 H 0.05 0.65 -0.08 -0.55 8.37 8.44 1a0dA1 LEU 370 HA -0.43 -0.04 0.37 -0.75 4.35 3.50 1a0dA1 LEU 370 HB2 0.12 0.24 0.16 -0.04 1.64 2.12 1a0dA1 LEU 370 HB3 -0.11 -0.15 -0.02 -0.04 1.64 1.32 1a0dA1 LEU 370 HG -0.10 0.15 0.02 -0.04 1.64 1.67 1a0dA1 LEU 370 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 1a0dA1 LEU 370 HD23 -0.92 -0.03 -0.03 -0.04 0.89 -0.13 1a0dA1 ILE 371 H -0.06 0.49 -0.31 -0.55 8.25 7.81 1a0dA1 ILE 371 HA -0.06 -0.08 0.53 -0.75 4.18 3.82 1a0dA1 ILE 371 HB -0.19 0.14 0.17 -0.04 1.89 1.97 1a0dA1 ILE 371 HG12 -0.69 -0.13 0.02 -0.04 1.49 0.65 1a0dA1 ILE 371 HG13 -0.23 0.34 0.13 -0.04 1.21 1.41 1a0dA1 ILE 371 HG23 -0.15 -0.01 -0.08 -0.04 0.93 0.65 1a0dA1 ILE 371 HD13 -0.40 0.01 -0.02 -0.04 0.88 0.43 1a0dA1 GLU 372 H -0.24 0.64 0.07 -0.55 8.60 8.52 1a0dA1 GLU 372 HA -0.10 0.06 0.45 -0.75 4.29 3.94 1a0dA1 GLU 372 HB2 -0.11 -0.04 0.11 -0.04 2.09 2.01 1a0dA1 GLU 372 HB3 -0.40 0.07 0.16 -0.04 1.99 1.77 1a0dA1 GLU 372 HG2 -0.13 0.04 0.18 -0.04 2.34 2.40 1a0dA1 GLU 372 HG3 -0.04 0.00 -0.25 -0.04 2.34 2.01 1a0dA1 ASP 373 H -0.05 0.69 -0.12 -0.55 8.40 8.37 1a0dA1 ASP 373 HA 0.00 0.12 0.64 -0.75 4.63 4.64 1a0dA1 ASP 373 HB2 0.02 0.08 0.06 -0.04 2.71 2.83 1a0dA1 ASP 373 HB3 0.05 -0.07 0.10 -0.04 2.70 2.74 1a0dA1 ARG 374 H -0.05 0.40 -0.71 -0.55 8.46 7.54 1a0dA1 ARG 374 HA -0.01 0.03 0.33 -0.75 4.34 3.94 1a0dA1 ARG 374 HB2 0.01 0.12 0.04 -0.04 1.90 2.03 1a0dA1 ARG 374 HB3 0.02 -0.19 0.13 -0.04 1.80 1.72 1a0dA1 ARG 374 HG2 -0.01 0.17 0.00 -0.04 1.67 1.78 1a0dA1 ARG 374 HG3 -0.01 0.11 -0.26 -0.04 1.67 1.47 1a0dA1 ARG 374 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 1a0dA1 ARG 374 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.12 1a0dA1 VAL 375 H -0.20 0.51 -0.16 -0.55 8.24 7.85 1a0dA1 VAL 375 HA -0.16 0.12 0.20 -0.75 4.13 3.55 1a0dA1 VAL 375 HB -0.91 -0.08 0.10 -0.04 2.12 1.19 1a0dA1 VAL 375 HG13 -0.56 -0.01 -0.13 -0.04 0.97 0.23 1a0dA1 VAL 375 HG23 -0.67 0.04 -0.00 -0.04 0.95 0.28 1a0dA1 PHE 376 H -0.20 0.13 -0.08 -0.55 8.34 7.64 1a0dA1 PHE 376 HA 0.08 0.14 0.71 -0.75 4.62 4.79 1a0dA1 PHE 376 HB2 0.07 0.03 0.02 -0.04 3.15 3.23 1a0dA1 PHE 376 HB3 0.03 0.01 -0.00 -0.04 3.06 3.06 1a0dA1 PHE 376 HD2 -0.23 0.04 -0.06 -0.04 7.28 7.00 1a0dA1 PHE 376 HE2 -0.21 0.04 -0.02 -0.04 7.38 7.14 1a0dA1 PHE 376 HZ -0.12 -0.01 -0.03 -0.04 7.32 7.12 1a0dA1 ASP 377 H 0.17 0.07 -0.17 -0.55 8.40 7.93 1a0dA1 ASP 377 HA 0.14 0.02 0.34 -0.75 4.63 4.38 1a0dA1 ASP 377 HB2 0.07 0.01 0.11 -0.04 2.71 2.86 1a0dA1 ASP 377 HB3 0.06 0.07 0.01 -0.04 2.70 2.79 1a0dA1 GLU 378 H 0.08 0.70 -0.18 -0.55 8.60 8.66 1a0dA1 GLU 378 HA 0.07 0.02 0.32 -0.75 4.29 3.94 1a0dA1 GLU 378 HB2 0.05 0.28 0.17 -0.04 2.09 2.55 1a0dA1 GLU 378 HB3 0.11 -0.03 0.07 -0.04 1.99 2.10 1a0dA1 GLU 378 HG2 0.06 0.01 -0.01 -0.04 2.34 2.35 1a0dA1 GLU 378 HG3 0.09 -0.07 -0.12 -0.04 2.34 2.20 1a0dA1 PHE 379 H 0.27 0.25 -0.29 -0.55 8.34 8.02 1a0dA1 PHE 379 HA 0.06 0.02 0.37 -0.75 4.62 4.31 1a0dA1 PHE 379 HB2 0.07 0.03 0.11 -0.04 3.15 3.32 1a0dA1 PHE 379 HB3 0.11 0.11 0.16 -0.04 3.06 3.40 1a0dA1 PHE 379 HD2 0.06 -0.00 -0.00 -0.04 7.28 7.29 1a0dA1 PHE 379 HE2 0.02 0.05 -0.03 -0.04 7.38 7.38 1a0dA1 PHE 379 HZ 0.00 0.23 -0.05 -0.04 7.32 7.46 1a0dA1 ILE 380 H 0.16 0.58 -0.03 -0.55 8.25 8.41 1a0dA1 ILE 380 HA -0.05 -0.02 0.31 -0.75 4.18 3.66 1a0dA1 ILE 380 HB 0.07 0.08 0.11 -0.04 1.89 2.12 1a0dA1 ILE 380 HG12 0.12 -0.05 0.01 -0.04 1.49 1.52 1a0dA1 ILE 380 HG13 0.18 0.21 0.00 -0.04 1.21 1.56 1a0dA1 ILE 380 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 1a0dA1 ILE 380 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 1a0dA1 GLU 381 H 0.05 0.65 -0.19 -0.55 8.60 8.57 1a0dA1 GLU 381 HA 0.04 -0.01 0.32 -0.75 4.29 3.89 1a0dA1 GLU 381 HB2 0.04 0.11 0.10 -0.04 2.09 2.29 1a0dA1 GLU 381 HB3 0.05 0.20 0.11 -0.04 1.99 2.30 1a0dA1 GLU 381 HG2 0.03 -0.04 -0.07 -0.04 2.34 2.21 1a0dA1 GLU 381 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.28 1a0dA1 GLU 382 H 0.01 0.37 -0.23 -0.55 8.60 8.20 1a0dA1 GLU 382 HA 0.02 0.03 0.48 -0.75 4.29 4.07 1a0dA1 GLU 382 HB2 0.07 0.06 0.12 -0.04 2.09 2.30 1a0dA1 GLU 382 HB3 0.03 0.07 0.19 -0.04 1.99 2.24 1a0dA1 GLU 382 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.26 1a0dA1 GLU 382 HG3 0.05 -0.02 0.02 -0.04 2.34 2.36 1a0dA1 ARG 383 H -0.25 0.63 0.01 -0.55 8.46 8.30 1a0dA1 ARG 383 HA -0.14 0.03 0.40 -0.75 4.34 3.88 1a0dA1 ARG 383 HB2 -0.34 -0.07 0.12 -0.04 1.90 1.57 1a0dA1 ARG 383 HB3 -0.70 0.00 0.08 -0.04 1.80 1.14 1a0dA1 ARG 383 HG2 -0.25 0.22 0.10 -0.04 1.67 1.69 1a0dA1 ARG 383 HG3 -0.61 -0.05 -0.19 -0.04 1.67 0.78 1a0dA1 ARG 383 HD2 -0.98 -0.00 -0.03 -0.04 3.22 2.17 1a0dA1 ARG 383 HD3 -0.65 -0.05 -0.12 -0.04 3.22 2.36 1a0dA1 TYR 384 H 0.13 0.44 -0.36 -0.55 8.29 7.95 1a0dA1 TYR 384 HA 0.08 0.14 0.97 -0.75 4.56 4.99 1a0dA1 TYR 384 HB2 -0.01 0.18 0.06 -0.04 3.06 3.25 1a0dA1 TYR 384 HB3 0.07 -0.08 0.16 -0.04 2.98 3.08 1a0dA1 TYR 384 HD2 -0.05 0.20 0.05 -0.04 7.15 7.30 1a0dA1 TYR 384 HE2 -0.07 -0.04 -0.02 -0.04 6.85 6.68 1a0dA1 LYS 385 H 0.05 0.42 -0.23 -0.55 8.42 8.10 1a0dA1 LYS 385 HA 0.09 0.12 0.28 -0.75 4.32 4.05 1a0dA1 LYS 385 HB2 0.03 -0.08 0.15 -0.04 1.87 1.93 1a0dA1 LYS 385 HB3 0.04 0.24 0.18 -0.04 1.79 2.21 1a0dA1 LYS 385 HG2 0.01 0.18 0.12 -0.04 1.46 1.72 1a0dA1 LYS 385 HG3 0.00 -0.11 -0.14 -0.04 1.46 1.17 1a0dA1 LYS 385 HD2 0.02 0.07 0.12 -0.04 1.69 1.85 1a0dA1 LYS 385 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 1a0dA1 LYS 385 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 1a0dA1 LYS 385 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1a0dA1 SER 386 H -0.00 0.19 -0.42 -0.55 8.46 7.68 1a0dA1 SER 386 HA -0.08 0.04 0.42 -0.75 4.49 4.11 1a0dA1 SER 386 HB2 -0.46 0.01 -0.10 -0.04 3.95 3.36 1a0dA1 SER 386 HB3 -0.16 -0.01 0.08 -0.04 3.93 3.80 1a0dA1 TYR 387 H 0.14 0.48 -0.30 -0.55 8.29 8.06 1a0dA1 TYR 387 HA 0.01 -0.07 0.42 -0.75 4.56 4.17 1a0dA1 TYR 387 HB2 0.05 0.19 0.08 -0.04 3.06 3.34 1a0dA1 TYR 387 HB3 0.02 0.02 0.08 -0.04 2.98 3.07 1a0dA1 TYR 387 HD2 0.07 0.14 0.05 -0.04 7.15 7.36 1a0dA1 TYR 387 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 1a0dA1 THR 388 H 0.04 0.37 -0.60 -0.55 8.28 7.54 1a0dA1 THR 388 HA 0.05 0.13 0.58 -0.75 4.39 4.39 1a0dA1 THR 388 HB 0.03 0.42 0.21 -0.04 4.32 4.94 1a0dA1 THR 388 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.07 1a0dA1 GLU 389 H -0.01 0.21 -0.06 -0.55 8.60 8.20 1a0dA1 GLU 389 HA -0.00 0.22 0.84 -0.75 4.29 4.60 1a0dA1 GLU 389 HB2 -0.01 -0.09 0.10 -0.04 2.09 2.05 1a0dA1 GLU 389 HB3 -0.00 0.08 -0.07 -0.04 1.99 1.96 1a0dA1 GLU 389 HG2 -0.01 0.09 0.08 -0.04 2.34 2.45 1a0dA1 GLU 389 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1a0dA1 GLY 390 H -0.02 0.15 0.13 -0.55 8.43 8.15 1a0dA1 GLY 390 HA2 -0.03 0.08 0.34 -0.51 4.01 3.89 1a0dA1 GLY 390 HA3 -0.05 -0.02 0.38 -0.51 4.01 3.81 1a0dA1 ILE 391 H -0.14 0.14 0.18 -0.55 8.25 7.88 1a0dA1 ILE 391 HA -0.13 0.05 0.35 -0.75 4.18 3.69 1a0dA1 ILE 391 HB -0.53 0.02 0.14 -0.04 1.89 1.47 1a0dA1 ILE 391 HG12 -0.46 0.04 -0.02 -0.04 1.49 1.01 1a0dA1 ILE 391 HG13 -0.17 -0.02 -0.08 -0.04 1.21 0.90 1a0dA1 ILE 391 HG23 -0.31 0.03 0.02 -0.04 0.93 0.63 1a0dA1 ILE 391 HD13 -0.16 -0.01 -0.04 -0.04 0.88 0.64 1a0dA1 GLY 392 H -0.15 0.18 -0.02 -0.55 8.43 7.89 1a0dA1 GLY 392 HA2 -0.15 -0.05 0.30 -0.51 4.01 3.60 1a0dA1 GLY 392 HA3 -0.24 0.34 0.32 -0.51 4.01 3.93 1a0dA1 ARG 393 H -0.02 0.59 -0.42 -0.55 8.46 8.05 1a0dA1 ARG 393 HA 0.06 0.24 0.21 -0.75 4.34 4.10 1a0dA1 ARG 393 HB2 0.01 -0.06 -0.57 -0.04 1.90 1.23 1a0dA1 ARG 393 HB3 0.00 -0.02 -0.21 -0.04 1.80 1.53 1a0dA1 ARG 393 HG2 0.03 -0.06 0.04 -0.04 1.67 1.63 1a0dA1 ARG 393 HG3 0.02 0.20 -0.08 -0.04 1.67 1.77 1a0dA1 ARG 393 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1a0dA1 ARG 393 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1a0dA1 GLU 394 H -0.01 0.34 -0.38 -0.55 8.60 8.00 1a0dA1 GLU 394 HA 0.01 0.02 0.31 -0.75 4.29 3.87 1a0dA1 GLU 394 HB2 -0.02 0.16 0.10 -0.04 2.09 2.29 1a0dA1 GLU 394 HB3 0.00 -0.08 -0.21 -0.04 1.99 1.66 1a0dA1 GLU 394 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1a0dA1 GLU 394 HG3 -0.03 0.11 -0.09 -0.04 2.34 2.30 1a0dA1 ILE 395 H 0.03 0.59 -0.06 -0.55 8.25 8.26 1a0dA1 ILE 395 HA 0.06 -0.09 0.43 -0.75 4.18 3.82 1a0dA1 ILE 395 HB 0.20 0.27 0.19 -0.04 1.89 2.50 1a0dA1 ILE 395 HG12 0.07 -0.10 -0.00 -0.04 1.49 1.42 1a0dA1 ILE 395 HG13 0.02 0.17 0.03 -0.04 1.21 1.39 1a0dA1 ILE 395 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.90 1a0dA1 ILE 395 HD13 0.07 -0.03 -0.07 -0.04 0.88 0.81 1a0dA1 VAL 396 H 0.10 0.47 -0.18 -0.55 8.24 8.08 1a0dA1 VAL 396 HA 0.03 0.03 0.44 -0.75 4.13 3.88 1a0dA1 VAL 396 HB 0.07 0.12 0.16 -0.04 2.12 2.42 1a0dA1 VAL 396 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 1a0dA1 VAL 396 HG23 0.11 0.01 0.04 -0.04 0.95 1.07 1a0dA1 GLU 397 H 0.03 0.70 0.07 -0.55 8.60 8.85 1a0dA1 GLU 397 HA 0.01 0.04 0.50 -0.75 4.29 4.08 1a0dA1 GLU 397 HB2 0.01 -0.07 -0.01 -0.04 2.09 1.99 1a0dA1 GLU 397 HB3 0.01 -0.05 0.06 -0.04 1.99 1.96 1a0dA1 GLU 397 HG2 0.02 0.35 0.10 -0.04 2.34 2.77 1a0dA1 GLU 397 HG3 0.01 -0.10 -0.06 -0.04 2.34 2.15 1a0dA1 GLY 398 H 0.02 0.27 -0.65 -0.55 8.43 7.52 1a0dA1 GLY 398 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 1a0dA1 GLY 398 HA3 0.01 0.08 0.49 -0.51 4.01 4.08 1a0dA1 THR 399 H 0.02 0.55 0.06 -0.55 8.28 8.36 1a0dA1 THR 399 HA 0.01 0.21 0.83 -0.75 4.39 4.69 1a0dA1 THR 399 HB 0.01 0.08 -0.12 -0.04 4.32 4.25 1a0dA1 THR 399 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1a0dA1 ALA 400 H 0.03 0.22 -0.13 -0.55 8.40 7.98 1a0dA1 ALA 400 HA 0.04 0.12 0.86 -0.75 4.34 4.60 1a0dA1 ALA 400 HB3 0.04 -0.00 -0.12 -0.04 1.41 1.29 1a0dA1 ASP 401 H 0.09 0.08 0.20 -0.55 8.40 8.21 1a0dA1 ASP 401 HA 0.07 0.29 0.59 -0.75 4.63 4.83 1a0dA1 ASP 401 HB2 0.06 -0.09 0.19 -0.04 2.71 2.82 1a0dA1 ASP 401 HB3 0.05 0.23 -0.02 -0.04 2.70 2.92 1a0dA1 PHE 402 H 0.12 0.26 0.15 -0.55 8.34 8.31 1a0dA1 PHE 402 HA -0.03 0.10 0.37 -0.75 4.62 4.30 1a0dA1 PHE 402 HB2 -0.18 0.01 0.15 -0.04 3.15 3.09 1a0dA1 PHE 402 HB3 -0.15 0.05 0.01 -0.04 3.06 2.93 1a0dA1 PHE 402 HD2 -0.05 -0.04 -0.04 -0.04 7.28 7.11 1a0dA1 PHE 402 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.34 1a0dA1 PHE 402 HZ -0.01 0.03 -0.01 -0.04 7.32 7.30 1a0dA1 HIS 403 H 0.08 0.07 -0.28 -0.55 8.41 7.73 1a0dA1 HIS 403 HA 0.07 0.13 0.41 -0.75 4.63 4.49 1a0dA1 HIS 403 HB2 0.05 -0.05 0.09 -0.04 3.26 3.31 1a0dA1 HIS 403 HB3 0.04 0.08 -0.01 -0.04 3.20 3.27 1a0dA1 HIS 403 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 1a0dA1 HIS 403 HE1 0.04 0.04 -0.01 -0.04 7.75 7.77 1a0dA1 LYS 404 H 0.16 0.07 -0.05 -0.55 8.42 8.05 1a0dA1 LYS 404 HA 0.09 0.10 0.39 -0.75 4.32 4.14 1a0dA1 LYS 404 HB2 0.07 -0.06 0.17 -0.04 1.87 2.00 1a0dA1 LYS 404 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 1a0dA1 LYS 404 HG2 0.06 0.05 0.04 -0.04 1.46 1.57 1a0dA1 LYS 404 HG3 0.10 -0.11 0.09 -0.04 1.46 1.49 1a0dA1 LYS 404 HD2 0.05 -0.08 0.17 -0.04 1.69 1.79 1a0dA1 LYS 404 HD3 0.03 0.04 0.06 -0.04 1.68 1.76 1a0dA1 LYS 404 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1a0dA1 LYS 404 HE3 0.05 -0.09 0.01 -0.04 2.99 2.91 1a0dA1 LEU 405 H 0.09 0.50 -0.10 -0.55 8.37 8.31 1a0dA1 LEU 405 HA 0.06 0.03 0.42 -0.75 4.35 4.11 1a0dA1 LEU 405 HB2 0.04 0.03 0.07 -0.04 1.64 1.73 1a0dA1 LEU 405 HB3 0.02 0.01 -0.00 -0.04 1.64 1.62 1a0dA1 LEU 405 HG 0.08 0.03 0.01 -0.04 1.64 1.73 1a0dA1 LEU 405 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 1a0dA1 LEU 405 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1a0dA1 GLU 406 H 0.03 0.54 -0.19 -0.55 8.60 8.44 1a0dA1 GLU 406 HA -0.03 0.02 0.41 -0.75 4.29 3.94 1a0dA1 GLU 406 HB2 -0.05 0.02 0.15 -0.04 2.09 2.17 1a0dA1 GLU 406 HB3 0.03 0.07 0.18 -0.04 1.99 2.23 1a0dA1 GLU 406 HG2 0.00 -0.00 -0.20 -0.04 2.34 2.10 1a0dA1 GLU 406 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 1a0dA1 ALA 407 H 0.07 0.62 -0.04 -0.55 8.40 8.50 1a0dA1 ALA 407 HA 0.04 0.01 0.41 -0.75 4.34 4.04 1a0dA1 ALA 407 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 1a0dA1 HIS 408 H 0.14 0.55 -0.26 -0.55 8.41 8.30 1a0dA1 HIS 408 HA -0.00 -0.00 0.37 -0.75 4.63 4.25 1a0dA1 HIS 408 HB2 0.00 0.01 0.12 -0.04 3.26 3.35 1a0dA1 HIS 408 HB3 -0.01 0.14 0.19 -0.04 3.20 3.48 1a0dA1 HIS 408 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 1a0dA1 HIS 408 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 1a0dA1 ALA 409 H 0.05 0.64 0.03 -0.55 8.40 8.57 1a0dA1 ALA 409 HA -0.10 -0.03 0.37 -0.75 4.34 3.82 1a0dA1 ALA 409 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.46 1a0dA1 LEU 410 H -0.03 0.45 -0.44 -0.55 8.37 7.81 1a0dA1 LEU 410 HA -0.04 0.03 0.46 -0.75 4.35 4.05 1a0dA1 LEU 410 HB2 -0.01 0.19 0.15 -0.04 1.64 1.94 1a0dA1 LEU 410 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.54 1a0dA1 LEU 410 HG -0.01 0.07 0.01 -0.04 1.64 1.67 1a0dA1 LEU 410 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.78 1a0dA1 LEU 410 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1a0dA1 GLN 411 H -0.09 0.40 -0.18 -0.55 8.47 8.05 1a0dA1 GLN 411 HA -0.05 0.09 0.62 -0.75 4.36 4.27 1a0dA1 GLN 411 HB2 -0.05 -0.09 0.16 -0.04 2.15 2.13 1a0dA1 GLN 411 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.02 1a0dA1 GLN 411 HG2 -0.16 0.40 0.18 -0.04 2.40 2.78 1a0dA1 GLN 411 HG3 -0.17 -0.06 -0.25 -0.04 2.39 1.87 1a0dA1 GLN 411 HE21 0.08 -0.07 0.00 -0.04 6.97 6.94 1a0dA1 GLN 411 HE22 -0.12 0.00 -0.02 -0.04 7.69 7.52 1a0dA1 LEU 412 H -0.11 0.33 -0.52 -0.55 8.37 7.53 1a0dA1 LEU 412 HA -0.12 -0.03 0.61 -0.75 4.35 4.06 1a0dA1 LEU 412 HB2 -0.16 0.10 0.15 -0.04 1.64 1.69 1a0dA1 LEU 412 HB3 -0.09 0.07 -0.03 -0.04 1.64 1.55 1a0dA1 LEU 412 HG -0.09 -0.04 -0.08 -0.04 1.64 1.38 1a0dA1 LEU 412 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 1a0dA1 LEU 412 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 1a0dA1 GLY 413 H -0.05 0.05 0.07 -0.55 8.43 7.94 1a0dA1 GLY 413 HA2 -0.03 0.15 0.56 -0.51 4.01 4.18 1a0dA1 GLY 413 HA3 -0.03 -0.06 0.39 -0.51 4.01 3.80 1a0dA1 GLU 414 H -0.02 0.08 0.13 -0.55 8.60 8.24 1a0dA1 GLU 414 HA -0.02 0.11 0.67 -0.75 4.29 4.29 1a0dA1 ILE 415 H -0.02 0.13 0.12 -0.55 8.25 7.93 1a0dA1 ILE 415 HA -0.02 0.09 0.67 -0.75 4.18 4.17 1a0dA1 ILE 415 HB -0.02 -0.03 0.08 -0.04 1.89 1.88 1a0dA1 ILE 415 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.38 1a0dA1 ILE 415 HG13 -0.03 0.09 -0.06 -0.04 1.21 1.18 1a0dA1 ILE 415 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 1a0dA1 ILE 415 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.81 1a0dA1 GLN 416 H -0.01 0.19 0.13 -0.55 8.47 8.24 1a0dA1 GLN 416 HA -0.01 0.16 0.95 -0.75 4.36 4.71 1a0dA1 GLN 416 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.18 1a0dA1 GLN 416 HB3 -0.00 0.05 -0.01 -0.04 2.02 2.02 1a0dA1 GLN 416 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.30 1a0dA1 GLN 416 HG3 -0.01 0.04 -0.27 -0.04 2.39 2.10 1a0dA1 GLN 416 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1a0dA1 GLN 416 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 1a0dA1 ASN 417 H -0.00 0.17 0.14 -0.55 8.53 8.28 1a0dA1 ASN 417 HA -0.02 0.21 0.87 -0.75 4.76 5.07 1a0dA1 ASN 417 HB2 -0.00 -0.04 -0.01 -0.04 2.88 2.79 1a0dA1 ASN 417 HB3 -0.01 0.07 0.11 -0.04 2.79 2.91 1a0dA1 ASN 417 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.85 1a0dA1 ASN 417 HD22 -0.03 0.08 0.02 -0.04 7.74 7.78 1a0dA1 GLN 418 H -0.00 0.22 0.16 -0.55 8.47 8.31 1a0dA1 GLN 418 HA 0.03 0.16 0.89 -0.75 4.36 4.68 1a0dA1 GLN 418 HB2 0.05 0.07 0.02 -0.04 2.15 2.25 1a0dA1 GLN 418 HB3 0.07 -0.06 0.11 -0.04 2.02 2.10 1a0dA1 GLN 418 HG2 0.03 0.00 -0.03 -0.04 2.40 2.37 1a0dA1 GLN 418 HG3 0.01 0.00 -0.42 -0.04 2.39 1.95 1a0dA1 GLN 418 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.91 1a0dA1 GLN 418 HE22 0.01 0.00 -0.11 -0.04 7.69 7.54 1a0dA1 SER 419 H 0.05 0.11 0.14 -0.55 8.46 8.21 1a0dA1 SER 419 HA 0.04 0.04 0.34 -0.75 4.49 4.16 1a0dA1 SER 419 HB2 0.03 0.09 0.18 -0.04 3.95 4.20 1a0dA1 SER 419 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1a0dA1 GLY 420 H 0.06 0.09 0.21 -0.55 8.43 8.24 1a0dA1 GLY 420 HA2 0.23 0.26 0.67 -0.51 4.01 4.65 1a0dA1 GLY 420 HA3 0.09 0.01 0.35 -0.51 4.01 3.96 1a0dA1 ARG 421 H 0.02 -0.01 -0.10 -0.55 8.46 7.82 1a0dA1 ARG 421 HA -0.07 -0.02 0.27 -0.75 4.34 3.76 1a0dA1 ARG 421 HB2 -0.58 0.29 -0.39 -0.04 1.90 1.18 1a0dA1 ARG 421 HB3 -0.34 -0.09 0.18 -0.04 1.80 1.50 1a0dA1 ARG 421 HG2 -0.10 0.02 -0.22 -0.04 1.67 1.32 1a0dA1 ARG 421 HG3 -0.50 0.10 -0.09 -0.04 1.67 1.14 1a0dA1 ARG 421 HD2 -0.16 -0.02 0.02 -0.04 3.22 3.02 1a0dA1 ARG 421 HD3 -0.08 -0.10 0.03 -0.04 3.22 3.02 1a0dA1 GLN 422 H -0.01 0.06 -0.16 -0.55 8.47 7.81 1a0dA1 GLN 422 HA -0.02 0.18 0.25 -0.75 4.36 4.01 1a0dA1 GLN 422 HB2 -0.00 0.05 0.03 -0.04 2.15 2.19 1a0dA1 GLN 422 HB3 -0.01 -0.04 0.07 -0.04 2.02 1.99 1a0dA1 GLN 422 HG2 -0.03 -0.01 -0.22 -0.04 2.40 2.09 1a0dA1 GLN 422 HG3 -0.04 0.03 0.01 -0.04 2.39 2.34 1a0dA1 GLN 422 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.91 1a0dA1 GLN 422 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.54 1a0dA1 GLU 423 H -0.02 0.08 -0.08 -0.55 8.60 8.04 1a0dA1 GLU 423 HA -0.02 0.10 0.37 -0.75 4.29 3.99 1a0dA1 GLU 423 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1a0dA1 GLU 423 HB3 -0.01 0.08 0.04 -0.04 1.99 2.05 1a0dA1 GLU 423 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 1a0dA1 GLU 423 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1a0dA1 ARG 424 H -0.04 0.02 -0.36 -0.55 8.46 7.53 1a0dA1 ARG 424 HA -0.02 0.06 0.31 -0.75 4.34 3.94 1a0dA1 ARG 424 HB2 -0.09 -0.09 0.10 -0.04 1.90 1.78 1a0dA1 ARG 424 HB3 -0.10 0.11 -0.02 -0.04 1.80 1.75 1a0dA1 ARG 424 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.60 1a0dA1 ARG 424 HG3 -0.06 -0.02 0.01 -0.04 1.67 1.56 1a0dA1 ARG 424 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 1a0dA1 ARG 424 HD3 -0.11 0.04 -0.02 -0.04 3.22 3.09 1a0dA1 LEU 425 H -0.05 0.63 0.00 -0.55 8.37 8.41 1a0dA1 LEU 425 HA 0.12 0.04 0.42 -0.75 4.35 4.18 1a0dA1 LEU 425 HB2 -0.03 0.09 0.18 -0.04 1.64 1.84 1a0dA1 LEU 425 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.52 1a0dA1 LEU 425 HG 0.22 -0.04 0.03 -0.04 1.64 1.81 1a0dA1 LEU 425 HD13 -0.12 0.03 0.03 -0.04 0.93 0.82 1a0dA1 LEU 425 HD23 0.06 0.01 -0.04 -0.04 0.89 0.89 1a0dA1 LYS 426 H -0.00 0.56 -0.21 -0.55 8.42 8.21 1a0dA1 LYS 426 HA 0.02 -0.00 0.40 -0.75 4.32 3.99 1a0dA1 LYS 426 HB2 -0.02 0.19 0.17 -0.04 1.87 2.16 1a0dA1 LYS 426 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.76 1a0dA1 LYS 426 HG2 -0.07 -0.02 -0.01 -0.04 1.46 1.32 1a0dA1 LYS 426 HG3 -0.06 -0.04 0.05 -0.04 1.46 1.37 1a0dA1 LYS 426 HD2 -0.07 0.00 -0.02 -0.04 1.69 1.56 1a0dA1 LYS 426 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.52 1a0dA1 LYS 426 HE2 -0.11 -0.02 -0.02 -0.04 2.99 2.79 1a0dA1 LYS 426 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1a0dA1 THR 427 H 0.02 0.60 -0.08 -0.55 8.28 8.27 1a0dA1 THR 427 HA 0.05 -0.01 0.42 -0.75 4.39 4.10 1a0dA1 THR 427 HB 0.02 0.17 0.18 -0.04 4.32 4.65 1a0dA1 THR 427 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 1a0dA1 LEU 428 H 0.06 0.62 -0.12 -0.55 8.37 8.38 1a0dA1 LEU 428 HA 0.10 0.01 0.43 -0.75 4.35 4.13 1a0dA1 LEU 428 HB2 0.06 0.13 0.20 -0.04 1.64 1.98 1a0dA1 LEU 428 HB3 -0.04 -0.00 -0.04 -0.04 1.64 1.51 1a0dA1 LEU 428 HG -0.05 -0.01 -0.01 -0.04 1.64 1.54 1a0dA1 LEU 428 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 1a0dA1 LEU 428 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1a0dA1 LEU 429 H 0.14 0.59 -0.10 -0.55 8.37 8.46 1a0dA1 LEU 429 HA 0.11 0.00 0.39 -0.75 4.35 4.10 1a0dA1 LEU 429 HB2 0.26 0.03 0.12 -0.04 1.64 2.01 1a0dA1 LEU 429 HB3 0.16 0.21 0.16 -0.04 1.64 2.12 1a0dA1 LEU 429 HG 0.27 -0.03 -0.20 -0.04 1.64 1.65 1a0dA1 LEU 429 HD13 0.20 -0.01 0.00 -0.04 0.93 1.08 1a0dA1 LEU 429 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.96 1a0dA1 ASN 430 H 0.14 0.43 -0.34 -0.55 8.53 8.20 1a0dA1 ASN 430 HA 0.15 -0.04 0.41 -0.75 4.76 4.54 1a0dA1 ASN 430 HB2 0.10 0.22 0.20 -0.04 2.88 3.36 1a0dA1 ASN 430 HB3 0.09 -0.04 -0.03 -0.04 2.79 2.77 1a0dA1 ASN 430 HD21 0.13 -0.06 -0.01 -0.04 7.03 7.05 1a0dA1 ASN 430 HD22 0.09 0.01 0.01 -0.04 7.74 7.80 1a0dA1 GLN 431 H 0.12 0.50 -0.07 -0.55 8.47 8.46 1a0dA1 GLN 431 HA 0.04 -0.00 0.42 -0.75 4.36 4.06 1a0dA1 GLN 431 HB2 0.06 -0.05 0.10 -0.04 2.15 2.23 1a0dA1 GLN 431 HB3 0.15 0.12 0.25 -0.04 2.02 2.49 1a0dA1 GLN 431 HG2 -0.02 0.05 -0.24 -0.04 2.40 2.15 1a0dA1 GLN 431 HG3 -0.03 -0.03 -0.04 -0.04 2.39 2.25 1a0dA1 GLN 431 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.91 1a0dA1 GLN 431 HE22 -0.13 0.02 -0.06 -0.04 7.69 7.48 1a0dA1 TYR 432 H 0.35 0.56 -0.14 -0.55 8.29 8.52 1a0dA1 TYR 432 HA -0.01 0.06 0.30 -0.75 4.56 4.15 1a0dA1 TYR 432 HB2 -0.01 0.06 0.09 -0.04 3.06 3.17 1a0dA1 TYR 432 HB3 -0.01 -0.02 -0.04 -0.04 2.98 2.87 1a0dA1 TYR 432 HD2 -0.03 0.07 -0.02 -0.04 7.15 7.13 1a0dA1 TYR 432 HE2 -0.05 0.01 -0.12 -0.04 6.85 6.64 1a0dA1 LEU 433 H 0.11 0.42 -0.24 -0.55 8.37 8.12 1a0dA1 LEU 433 HA -0.01 -0.02 0.41 -0.75 4.35 3.99 1a0dA1 LEU 433 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 1a0dA1 LEU 433 HB3 -0.03 0.09 0.16 -0.04 1.64 1.82 1a0dA1 LEU 433 HG -0.29 -0.06 -0.03 -0.04 1.64 1.22 1a0dA1 LEU 433 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.68 1a0dA1 LEU 433 HD23 -0.25 -0.04 -0.10 -0.04 0.89 0.45 1a0dA1 LEU 434 H 0.01 0.67 -0.04 -0.55 8.37 8.47 1a0dA1 LEU 434 HA -0.02 -0.02 0.41 -0.75 4.35 3.97 1a0dA1 LEU 434 HB2 0.01 0.15 0.16 -0.04 1.64 1.91 1a0dA1 LEU 434 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.64 1a0dA1 LEU 434 HG 0.01 -0.04 0.04 -0.04 1.64 1.60 1a0dA1 LEU 434 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1a0dA1 LEU 434 HD23 0.03 0.03 -0.01 -0.04 0.89 0.90 1a0dA1 GLU 435 H -0.04 0.32 -0.56 -0.55 8.60 7.78 1a0dA1 GLU 435 HA -0.04 0.08 0.70 -0.75 4.29 4.28 1a0dA1 GLU 435 HB2 -0.18 0.06 0.08 -0.04 2.09 2.01 1a0dA1 GLU 435 HB3 -0.13 -0.02 0.17 -0.04 1.99 1.97 1a0dA1 GLU 435 HG2 -0.09 -0.03 0.00 -0.04 2.34 2.18 1a0dA1 GLU 435 HG3 -0.11 0.09 -0.06 -0.04 2.34 2.22 1a0dA1 VAL 436 H -0.01 0.22 -0.52 -0.55 8.24 7.38 1a0dA1 VAL 436 HA 0.02 0.08 0.46 -0.75 4.13 3.94 1a0dA1 VAL 436 HB -0.03 0.09 0.14 -0.04 2.12 2.29 1a0dA1 VAL 436 HG13 0.05 -0.04 -0.11 -0.04 0.97 0.83 1a0dA1 VAL 436 HG23 -0.03 -0.01 0.09 -0.04 0.95 0.96 1a0dA1 CYS 437 H 0.04 0.10 -0.28 -0.55 8.50 7.82 1a0dA1 CYS 437 HA 0.10 0.04 0.15 -0.75 4.58 4.12 1a0dA1 CYS 437 HB2 0.03 0.01 0.03 -0.04 2.97 3.00 1a0dA1 CYS 437 HB3 0.05 -0.02 0.05 -0.04 2.97 3.00