============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. PHE 5 1.000 7.568 52.527 4.420 -99.200 -91.000 PHE 13 1.000 3.302 48.879 0.395 -99.200 -91.000 PHE 39 1.000 -1.740 50.789 9.544 -99.200 -91.000 HIS 72 0.900 1.495 38.215 25.333 -99.200 -91.000 HIS 76 0.900 0.274 33.829 25.202 -99.200 -91.000 HIS 80 0.900 1.960 24.915 23.656 -99.200 -91.000 TYR 86 0.840 3.709 20.839 36.406 -99.200 -91.000 PHE 91 1.000 -1.650 27.097 31.756 -99.200 -91.000 PHE 101 1.000 8.717 35.195 30.379 -99.200 -91.000 TYR 102 0.840 3.331 38.769 36.594 -99.200 -91.000 TYR 103 0.840 0.822 32.597 31.705 -99.200 -91.000 PHE 105 1.000 2.045 28.815 34.863 -99.200 -91.000 PHE 116 1.000 12.510 28.406 37.758 -99.200 -91.000 PHE 147 1.000 -10.995 29.858 27.416 -99.200 -91.000 TYR 152 0.840 -7.806 30.423 38.759 -99.200 -91.000 TYR 169 0.840 -0.742 31.773 22.071 -99.200 -91.000 PHE 174 1.000 -1.688 28.026 26.461 -99.200 -91.000 HIS 182 0.900 0.500 36.584 21.147 -99.200 -91.000 PHE 192 1.000 13.011 29.958 26.300 -99.200 -91.000 TYR 201 0.840 -3.418 37.769 47.713 -99.200 -91.000 TRP 202 1.040 -8.527 36.605 40.438 -99.200 -91.000 TRP6 202 1.020 -8.171 35.363 38.463 -99.200 -91.000 TYR 215 0.840 8.144 37.211 39.296 -99.200 -91.000 PHE 219 1.000 17.384 40.319 27.802 -99.200 -91.000 PHE 220 1.000 13.708 39.957 19.811 -99.200 -91.000 HIS 228 0.900 18.144 40.778 32.655 -99.200 -91.000 HIS 240 0.900 17.778 43.348 53.475 -99.200 -91.000 PHE 250 1.000 19.382 41.631 59.442 -99.200 -91.000 TRP 263 1.040 17.406 46.067 64.523 -99.200 -91.000 TRP6 263 1.020 18.451 47.400 62.900 -99.200 -91.000 TYR 277 0.840 22.093 62.268 60.006 -99.200 -91.000 TYR 287 0.840 11.398 68.166 62.736 -99.200 -91.000 HIS 289 0.900 12.957 63.485 68.197 -99.200 -91.000 TYR 291 0.840 11.845 59.409 74.475 -99.200 -91.000 TYR 301 0.840 -4.778 53.678 66.945 -99.200 -91.000 HIS 306 0.900 -4.579 55.577 61.748 -99.200 -91.000 TRP 307 1.040 -12.206 49.708 64.635 -99.200 -91.000 TRP6 307 1.020 -10.739 48.256 65.804 -99.200 -91.000 HIS 309 0.900 -10.955 54.834 56.456 -99.200 -91.000 TYR 310 0.840 -2.810 51.109 57.994 -99.200 -91.000 PHE 315 1.000 1.094 42.670 64.729 -99.200 -91.000 HIS 335 0.900 -0.067 56.450 70.602 -99.200 -91.000 HIS 336 0.900 4.218 61.806 67.264 -99.200 -91.000 TYR 340 0.840 -1.623 71.178 67.986 -99.200 -91.000 HIS 345 0.900 0.032 73.840 71.199 -99.200 -91.000 TYR 347 0.840 -1.060 84.261 65.764 -99.200 -91.000 HIS 361 0.900 5.004 46.140 67.181 -99.200 -91.000 TYR 363 0.840 -1.921 39.635 60.686 -99.200 -91.000 HIS 384 0.900 2.733 62.142 62.902 -99.200 -91.000 PHE 386 1.000 0.096 68.506 65.179 -99.200 -91.000 PHE 396 1.000 4.969 68.432 51.173 -99.200 -91.000 TYR 407 0.840 17.002 59.815 50.538 -99.200 -91.000 PHE 410 1.000 22.550 58.428 56.346 -99.200 -91.000 PHE 412 1.000 21.006 56.260 51.088 -99.200 -91.000 TYR 415 0.840 17.084 61.032 45.643 -99.200 -91.000 PHE 417 1.000 11.974 63.805 45.078 -99.200 -91.000 TYR 421 0.840 -1.857 62.716 42.568 -99.200 -91.000 TYR 430 0.840 -23.025 56.636 54.816 -99.200 -91.000 PHE 431 1.000 -22.310 64.279 52.236 -99.200 -91.000 TRP 437 1.040 -9.220 62.296 49.368 -99.200 -91.000 TRP6 437 1.020 -7.057 61.387 49.596 -99.200 -91.000 TYR 455 0.840 5.607 65.329 39.675 -99.200 -91.000 PHE 464 1.000 -6.539 56.523 57.615 -99.200 -91.000 TYR 465 0.840 -2.740 59.552 56.920 -99.200 -91.000 PHE 490 1.000 -5.399 70.126 53.826 -99.200 -91.000 PHE 496 1.000 -7.236 62.266 66.916 -99.200 -91.000 TYR 500 0.840 -4.091 78.290 63.519 -99.200 -91.000 HIS 507 0.900 -10.768 77.606 69.825 -99.200 -91.000 HIS 508 0.900 -8.142 80.680 62.399 -99.200 -91.000 HIS 514 0.900 0.389 62.224 58.953 -99.200 -91.000 PHE 524 1.000 18.455 55.479 56.048 -99.200 -91.000 PHE 527 1.000 18.532 52.474 49.373 -99.200 -91.000 PHE 536 1.000 26.901 49.076 56.712 -99.200 -91.000 TRP 539 1.040 28.758 58.369 58.630 -99.200 -91.000 TRP6 539 1.020 26.597 58.978 59.393 -99.200 -91.000 HIS 555 0.900 55.905 44.465 66.908 -99.200 -91.000 TYR 556 0.840 48.150 44.498 74.043 -99.200 -91.000 TYR 558 0.840 52.989 52.441 68.352 -99.200 -91.000 TYR 584 0.840 42.216 33.322 61.205 -99.200 -91.000 TYR 596 0.840 40.513 54.079 57.734 -99.200 -91.000 TYR 615 0.840 36.268 46.287 52.028 -99.200 -91.000 PHE 628 1.000 44.663 55.800 61.310 -99.200 -91.000 TRP 630 1.040 43.531 66.099 60.725 -99.200 -91.000 TRP6 630 1.020 42.440 67.630 62.151 -99.200 -91.000 HIS 641 0.900 28.777 59.729 50.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nyqA1 ILE 4 HA 0.08 -0.07 0.19 -0.75 4.18 3.63 1nyqA1 ILE 4 HB 0.11 0.10 -0.01 -0.04 1.89 2.05 1nyqA1 ILE 4 HG12 0.12 0.22 -0.24 -0.04 1.49 1.55 1nyqA1 ILE 4 HG13 0.18 -0.15 0.02 -0.04 1.21 1.22 1nyqA1 ILE 4 HG23 0.06 -0.03 0.07 -0.04 0.93 1.00 1nyqA1 ILE 4 HD13 0.05 -0.03 -0.14 -0.04 0.88 0.72 1nyqA1 ASN 5 H 0.08 0.10 0.09 -0.55 8.53 8.26 1nyqA1 ASN 5 HA 0.11 0.03 0.29 -0.75 4.76 4.43 1nyqA1 ASN 5 HB2 0.06 0.01 0.13 -0.04 2.88 3.03 1nyqA1 ASN 5 HB3 0.06 -0.03 0.13 -0.04 2.79 2.91 1nyqA1 ASN 5 HD21 0.04 -0.00 -0.10 -0.04 7.03 6.93 1nyqA1 ASN 5 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1nyqA1 ILE 6 H 0.21 0.44 0.34 -0.55 8.25 8.70 1nyqA1 ILE 6 HA 0.19 0.07 0.94 -0.75 4.18 4.63 1nyqA1 ILE 6 HB 0.28 0.01 0.22 -0.04 1.89 2.36 1nyqA1 ILE 6 HG12 0.27 -0.04 0.07 -0.04 1.49 1.75 1nyqA1 ILE 6 HG13 0.18 0.48 0.15 -0.04 1.21 1.98 1nyqA1 ILE 6 HG23 0.21 0.01 -0.17 -0.04 0.93 0.94 1nyqA1 ILE 6 HD13 -0.15 -0.04 -0.06 -0.04 0.88 0.59 1nyqA1 GLN 7 H 0.12 0.29 -0.06 -0.55 8.47 8.28 1nyqA1 GLN 7 HA 0.17 0.09 0.93 -0.75 4.36 4.79 1nyqA1 GLN 7 HB2 0.06 -0.02 -0.02 -0.04 2.15 2.13 1nyqA1 GLN 7 HB3 0.05 -0.10 0.11 -0.04 2.02 2.04 1nyqA1 GLN 7 HG2 0.08 0.03 0.03 -0.04 2.40 2.50 1nyqA1 GLN 7 HG3 0.04 -0.06 -0.03 -0.04 2.39 2.30 1nyqA1 GLN 7 HE21 0.02 0.05 -0.04 -0.04 6.97 6.97 1nyqA1 GLN 7 HE22 0.02 -0.14 -0.01 -0.04 7.69 7.52 1nyqA1 PHE 8 H 0.35 0.37 0.28 -0.55 8.34 8.79 1nyqA1 PHE 8 HA 0.03 0.13 0.57 -0.75 4.62 4.60 1nyqA1 PHE 8 HB2 0.05 0.07 0.01 -0.04 3.15 3.23 1nyqA1 PHE 8 HB3 0.03 -0.16 0.00 -0.04 3.06 2.90 1nyqA1 PHE 8 HD2 0.05 -0.05 -0.11 -0.04 7.28 7.13 1nyqA1 PHE 8 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 1nyqA1 PHE 8 HZ 0.03 0.02 -0.10 -0.04 7.32 7.22 1nyqA1 PRO 9 HA -0.00 0.05 0.46 -0.51 4.44 4.45 1nyqA1 PRO 9 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1nyqA1 PRO 9 HB3 -0.06 -0.02 0.18 -0.04 2.02 2.08 1nyqA1 PRO 9 HG2 0.13 -0.09 0.12 -0.04 2.03 2.15 1nyqA1 PRO 9 HG3 -0.04 0.01 0.12 -0.04 2.03 2.08 1nyqA1 PRO 9 HD2 -0.15 0.04 0.25 -0.04 3.68 3.78 1nyqA1 PRO 9 HD3 -0.42 0.31 0.33 -0.04 3.65 3.83 1nyqA1 ASP 10 H 0.16 0.00 -0.17 -0.55 8.40 7.83 1nyqA1 ASP 10 HA 0.05 0.16 0.62 -0.75 4.63 4.71 1nyqA1 ASP 10 HB2 0.09 0.02 -0.07 -0.04 2.71 2.71 1nyqA1 ASP 10 HB3 0.05 -0.05 0.13 -0.04 2.70 2.79 1nyqA1 GLY 11 H 0.04 0.12 0.05 -0.55 8.43 8.09 1nyqA1 GLY 11 HA2 0.04 0.18 0.59 -0.51 4.01 4.32 1nyqA1 GLY 11 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 1nyqA1 ASN 12 H 0.08 0.59 -0.03 -0.55 8.53 8.62 1nyqA1 ASN 12 HA 0.02 0.09 0.58 -0.75 4.76 4.69 1nyqA1 ASN 12 HB2 -0.07 0.02 -0.13 -0.04 2.88 2.66 1nyqA1 ASN 12 HB3 -0.02 0.08 0.03 -0.04 2.79 2.83 1nyqA1 ASN 12 HD21 0.05 -0.08 -0.20 -0.04 7.03 6.76 1nyqA1 ASN 12 HD22 0.01 0.13 -0.22 -0.04 7.74 7.62 1nyqA1 LYS 13 H 0.00 0.28 0.20 -0.55 8.42 8.35 1nyqA1 LYS 13 HA 0.11 0.18 0.95 -0.75 4.32 4.81 1nyqA1 LYS 13 HB2 0.03 -0.04 -0.00 -0.04 1.87 1.82 1nyqA1 LYS 13 HB3 0.06 0.02 -0.09 -0.04 1.79 1.74 1nyqA1 LYS 13 HG2 0.08 0.04 -0.03 -0.04 1.46 1.50 1nyqA1 LYS 13 HG3 0.05 -0.05 -0.32 -0.04 1.46 1.09 1nyqA1 LYS 13 HD2 0.05 0.01 -0.15 -0.04 1.69 1.56 1nyqA1 LYS 13 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 1nyqA1 LYS 13 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 1nyqA1 LYS 13 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 1nyqA1 LYS 14 H 0.15 0.77 0.28 -0.55 8.42 9.07 1nyqA1 LYS 14 HA -0.01 0.13 0.89 -0.75 4.32 4.57 1nyqA1 LYS 14 HB2 0.36 0.00 0.01 -0.04 1.87 2.20 1nyqA1 LYS 14 HB3 0.00 0.05 -0.14 -0.04 1.79 1.66 1nyqA1 LYS 14 HG2 -0.21 -0.08 -0.47 -0.04 1.46 0.66 1nyqA1 LYS 14 HG3 -0.19 -0.00 -0.12 -0.04 1.46 1.11 1nyqA1 LYS 14 HD2 -0.17 0.01 -0.00 -0.04 1.69 1.48 1nyqA1 LYS 14 HD3 -0.10 0.08 0.15 -0.04 1.68 1.76 1nyqA1 LYS 14 HE2 -0.17 -0.04 -0.06 -0.04 2.99 2.68 1nyqA1 LYS 14 HE3 -0.17 -0.00 -0.05 -0.04 2.99 2.73 1nyqA1 ALA 15 H -0.04 0.18 0.09 -0.55 8.40 8.08 1nyqA1 ALA 15 HA 0.09 0.04 0.54 -0.75 4.34 4.25 1nyqA1 ALA 15 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 1nyqA1 PHE 16 H 0.25 0.23 0.03 -0.55 8.34 8.30 1nyqA1 PHE 16 HA 0.01 0.20 0.93 -0.75 4.62 5.01 1nyqA1 PHE 16 HB2 0.04 0.09 -0.01 -0.04 3.15 3.23 1nyqA1 PHE 16 HB3 0.02 0.02 -0.09 -0.04 3.06 2.97 1nyqA1 PHE 16 HD2 0.04 0.04 -0.17 -0.04 7.28 7.14 1nyqA1 PHE 16 HE2 0.02 0.00 -0.08 -0.04 7.38 7.28 1nyqA1 PHE 16 HZ 0.04 0.04 -0.05 -0.04 7.32 7.31 1nyqA1 ASP 17 H 0.17 0.11 0.06 -0.55 8.40 8.20 1nyqA1 ASP 17 HA 0.05 0.05 0.50 -0.75 4.63 4.47 1nyqA1 ASP 17 HB2 0.07 -0.05 0.13 -0.04 2.71 2.82 1nyqA1 ASP 17 HB3 0.06 0.06 0.04 -0.04 2.70 2.82 1nyqA1 LYS 18 H 0.05 0.16 0.22 -0.55 8.42 8.30 1nyqA1 LYS 18 HA 0.05 0.05 0.38 -0.75 4.32 4.05 1nyqA1 LYS 18 HB2 0.04 0.06 0.15 -0.04 1.87 2.08 1nyqA1 LYS 18 HB3 0.03 -0.06 0.15 -0.04 1.79 1.87 1nyqA1 LYS 18 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.36 1nyqA1 LYS 18 HG3 0.02 0.02 -0.39 -0.04 1.46 1.07 1nyqA1 LYS 18 HD2 0.03 0.02 0.18 -0.04 1.69 1.88 1nyqA1 LYS 18 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1nyqA1 LYS 18 HE2 0.02 -0.12 0.02 -0.04 2.99 2.87 1nyqA1 LYS 18 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1nyqA1 GLY 19 H 0.01 0.34 0.32 -0.55 8.43 8.55 1nyqA1 GLY 19 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.79 1nyqA1 GLY 19 HA3 0.00 0.07 0.69 -0.51 4.01 4.26 1nyqA1 THR 20 H -0.01 0.06 0.11 -0.55 8.28 7.89 1nyqA1 THR 20 HA -0.00 0.08 0.55 -0.75 4.39 4.27 1nyqA1 THR 20 HB -0.03 0.01 -0.00 -0.04 4.32 4.25 1nyqA1 THR 20 HG23 -0.15 -0.08 -0.13 -0.04 1.22 0.83 1nyqA1 THR 21 H -0.05 0.06 0.21 -0.55 8.28 7.95 1nyqA1 THR 21 HA -0.12 0.36 0.73 -0.75 4.39 4.61 1nyqA1 THR 21 HB -0.05 0.14 0.18 -0.04 4.32 4.54 1nyqA1 THR 21 HG23 -0.04 0.05 -0.10 -0.04 1.22 1.09 1nyqA1 THR 22 H -0.13 0.39 0.01 -0.55 8.28 8.00 1nyqA1 THR 22 HA -0.17 0.02 0.33 -0.75 4.39 3.82 1nyqA1 THR 22 HB -0.07 0.04 0.02 -0.04 4.32 4.27 1nyqA1 THR 22 HG23 -0.08 -0.02 -0.16 -0.04 1.22 0.92 1nyqA1 GLU 23 H -0.05 0.96 -0.02 -0.55 8.60 8.94 1nyqA1 GLU 23 HA -0.02 0.02 0.30 -0.75 4.29 3.83 1nyqA1 GLU 23 HB2 -0.02 -0.03 -0.10 -0.04 2.09 1.90 1nyqA1 GLU 23 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 1nyqA1 GLU 23 HG2 -0.00 -0.01 -0.28 -0.04 2.34 2.01 1nyqA1 GLU 23 HG3 -0.00 -0.04 -0.09 -0.04 2.34 2.17 1nyqA1 ASP 24 H -0.04 0.05 -0.24 -0.55 8.40 7.62 1nyqA1 ASP 24 HA 0.02 0.04 0.38 -0.75 4.63 4.32 1nyqA1 ASP 24 HB2 -0.03 -0.06 0.27 -0.04 2.71 2.85 1nyqA1 ASP 24 HB3 0.05 0.05 0.01 -0.04 2.70 2.77 1nyqA1 ILE 25 H -0.12 0.59 -0.07 -0.55 8.25 8.10 1nyqA1 ILE 25 HA -0.14 0.02 0.41 -0.75 4.18 3.72 1nyqA1 ILE 25 HB -0.19 0.08 0.08 -0.04 1.89 1.82 1nyqA1 ILE 25 HG12 -1.29 -0.02 -0.05 -0.04 1.49 0.09 1nyqA1 ILE 25 HG13 -0.38 0.04 -0.06 -0.04 1.21 0.77 1nyqA1 ILE 25 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.57 1nyqA1 ILE 25 HD13 -0.34 -0.01 -0.16 -0.04 0.88 0.34 1nyqA1 ALA 26 H -0.04 0.69 -0.14 -0.55 8.40 8.36 1nyqA1 ALA 26 HA 0.04 -0.03 0.36 -0.75 4.34 3.96 1nyqA1 ALA 26 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1nyqA1 GLN 27 H 0.03 0.64 -0.07 -0.55 8.47 8.52 1nyqA1 GLN 27 HA 0.03 -0.01 0.27 -0.75 4.36 3.90 1nyqA1 GLN 27 HB2 0.02 -0.03 0.06 -0.04 2.15 2.17 1nyqA1 GLN 27 HB3 0.04 0.09 0.13 -0.04 2.02 2.23 1nyqA1 GLN 27 HG2 0.03 -0.03 -0.05 -0.04 2.40 2.30 1nyqA1 GLN 27 HG3 0.04 0.04 -0.27 -0.04 2.39 2.16 1nyqA1 GLN 27 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 1nyqA1 GLN 27 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1nyqA1 SER 28 H 0.11 0.57 -0.23 -0.55 8.46 8.37 1nyqA1 SER 28 HA 0.10 -0.04 0.32 -0.75 4.49 4.11 1nyqA1 SER 28 HB2 0.25 -0.10 0.06 -0.04 3.95 4.12 1nyqA1 SER 28 HB3 0.37 0.09 0.19 -0.04 3.93 4.54 1nyqA1 ILE 29 H 0.14 0.42 -0.17 -0.55 8.25 8.09 1nyqA1 ILE 29 HA 0.08 -0.01 0.46 -0.75 4.18 3.96 1nyqA1 ILE 29 HB 0.11 0.10 0.16 -0.04 1.89 2.21 1nyqA1 ILE 29 HG12 0.15 -0.04 0.00 -0.04 1.49 1.56 1nyqA1 ILE 29 HG13 0.26 0.16 0.04 -0.04 1.21 1.63 1nyqA1 ILE 29 HG23 0.09 -0.04 -0.12 -0.04 0.93 0.81 1nyqA1 ILE 29 HD13 0.44 -0.04 -0.04 -0.04 0.88 1.21 1nyqA1 SER 30 H 0.06 0.80 0.07 -0.55 8.46 8.84 1nyqA1 SER 30 HA 0.03 0.16 0.31 -0.75 4.49 4.24 1nyqA1 SER 30 HB2 0.02 -0.12 0.21 -0.04 3.95 4.01 1nyqA1 SER 30 HB3 0.03 0.41 0.30 -0.04 3.93 4.63 1nyqA1 PRO 31 HA 0.01 0.06 0.58 -0.51 4.44 4.59 1nyqA1 PRO 31 HB2 0.01 0.04 0.03 -0.04 2.28 2.31 1nyqA1 PRO 31 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1nyqA1 PRO 31 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1nyqA1 PRO 31 HG3 0.02 0.11 0.05 -0.04 2.03 2.17 1nyqA1 PRO 31 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 1nyqA1 PRO 31 HD3 0.02 0.27 0.25 -0.04 3.65 4.14 1nyqA1 GLY 32 H 0.01 0.18 -0.01 -0.55 8.43 8.07 1nyqA1 GLY 32 HA2 0.00 0.12 0.38 -0.51 4.01 4.00 1nyqA1 GLY 32 HA3 0.01 0.04 0.25 -0.51 4.01 3.80 1nyqA1 LEU 33 H 0.01 0.05 -0.62 -0.55 8.37 7.26 1nyqA1 LEU 33 HA -0.00 0.14 0.50 -0.75 4.35 4.23 1nyqA1 LEU 33 HB2 0.02 -0.04 -0.06 -0.04 1.64 1.52 1nyqA1 LEU 33 HB3 0.02 0.23 -0.00 -0.04 1.64 1.85 1nyqA1 LEU 33 HG -0.00 -0.03 -0.17 -0.04 1.64 1.39 1nyqA1 LEU 33 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1nyqA1 LEU 33 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1nyqA1 ARG 34 H 0.01 0.39 -0.04 -0.55 8.46 8.27 1nyqA1 ARG 34 HA -0.00 0.01 0.49 -0.75 4.34 4.08 1nyqA1 ARG 34 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 1nyqA1 ARG 34 HB3 0.01 0.02 -0.09 -0.04 1.80 1.70 1nyqA1 ARG 34 HG2 0.01 0.00 0.14 -0.04 1.67 1.78 1nyqA1 ARG 34 HG3 0.01 -0.01 0.14 -0.04 1.67 1.77 1nyqA1 ARG 34 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1nyqA1 ARG 34 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1nyqA1 LYS 35 H 0.00 0.51 -0.09 -0.55 8.42 8.29 1nyqA1 LYS 35 HA 0.00 0.02 0.22 -0.75 4.32 3.81 1nyqA1 LYS 35 HB2 0.00 0.07 0.06 -0.04 1.87 1.97 1nyqA1 LYS 35 HB3 0.01 -0.05 0.18 -0.04 1.79 1.89 1nyqA1 LYS 35 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1nyqA1 LYS 35 HG3 0.01 -0.01 0.15 -0.04 1.46 1.57 1nyqA1 LYS 35 HD2 0.01 -0.10 -0.03 -0.04 1.69 1.53 1nyqA1 LYS 35 HD3 0.01 0.00 -0.13 -0.04 1.68 1.52 1nyqA1 LYS 35 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1nyqA1 LYS 35 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1nyqA1 LYS 36 H -0.01 0.22 -0.77 -0.55 8.42 7.31 1nyqA1 LYS 36 HA -0.03 0.09 0.74 -0.75 4.32 4.37 1nyqA1 LYS 36 HB2 -0.06 -0.11 0.10 -0.04 1.87 1.76 1nyqA1 LYS 36 HB3 -0.03 0.09 -0.25 -0.04 1.79 1.55 1nyqA1 LYS 36 HG2 -0.03 0.21 0.01 -0.04 1.46 1.61 1nyqA1 LYS 36 HG3 -0.06 -0.08 -0.36 -0.04 1.46 0.92 1nyqA1 LYS 36 HD2 -0.03 0.09 -0.04 -0.04 1.69 1.67 1nyqA1 LYS 36 HD3 -0.03 -0.09 -0.04 -0.04 1.68 1.48 1nyqA1 LYS 36 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 1nyqA1 LYS 36 HE3 -0.09 -0.09 -0.01 -0.04 2.99 2.76 1nyqA1 ALA 37 H -0.03 0.24 0.21 -0.55 8.40 8.27 1nyqA1 ALA 37 HA -0.06 0.02 0.44 -0.75 4.34 3.99 1nyqA1 ALA 37 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 1nyqA1 VAL 38 H -0.03 0.46 0.41 -0.55 8.24 8.53 1nyqA1 VAL 38 HA 0.03 0.25 1.09 -0.75 4.13 4.74 1nyqA1 VAL 38 HB 0.11 -0.08 0.04 -0.04 2.12 2.15 1nyqA1 VAL 38 HG13 0.06 0.04 -0.04 -0.04 0.97 0.99 1nyqA1 VAL 38 HG23 0.03 0.04 -0.04 -0.04 0.95 0.95 1nyqA1 ALA 39 H -0.01 0.35 0.35 -0.55 8.40 8.54 1nyqA1 ALA 39 HA 0.00 -0.03 0.53 -0.75 4.34 4.09 1nyqA1 ALA 39 HB3 0.01 0.09 -0.09 -0.04 1.41 1.38 1nyqA1 GLY 40 H -0.01 0.90 0.33 -0.55 8.43 9.11 1nyqA1 GLY 40 HA2 -0.03 0.03 1.06 -0.51 4.01 4.56 1nyqA1 GLY 40 HA3 -0.03 0.07 0.28 -0.51 4.01 3.82 1nyqA1 LYS 41 H -0.01 0.45 0.16 -0.55 8.42 8.47 1nyqA1 LYS 41 HA 0.02 0.18 0.40 -0.75 4.32 4.17 1nyqA1 LYS 41 HB2 -0.01 -0.04 -0.09 -0.04 1.87 1.69 1nyqA1 LYS 41 HB3 -0.02 -0.04 0.16 -0.04 1.79 1.86 1nyqA1 LYS 41 HG2 -0.01 -0.13 -0.28 -0.04 1.46 0.99 1nyqA1 LYS 41 HG3 -0.01 0.02 -0.41 -0.04 1.46 1.03 1nyqA1 LYS 41 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.49 1nyqA1 LYS 41 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1nyqA1 LYS 41 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1nyqA1 LYS 41 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1nyqA1 PHE 42 H 0.16 0.50 -0.10 -0.55 8.34 8.35 1nyqA1 PHE 42 HA -0.06 0.22 0.81 -0.75 4.62 4.83 1nyqA1 PHE 42 HB2 -0.05 -0.09 -0.05 -0.04 3.15 2.93 1nyqA1 PHE 42 HB3 -0.03 0.08 0.12 -0.04 3.06 3.19 1nyqA1 PHE 42 HD2 -0.04 -0.04 -0.17 -0.04 7.28 6.99 1nyqA1 PHE 42 HE2 -0.02 0.05 -0.17 -0.04 7.38 7.21 1nyqA1 PHE 42 HZ -0.00 0.20 -0.13 -0.04 7.32 7.35 1nyqA1 ASN 43 H -0.18 0.86 0.35 -0.55 8.53 9.00 1nyqA1 ASN 43 HA -0.21 -0.03 0.37 -0.75 4.76 4.13 1nyqA1 ASN 43 HB2 -0.26 0.38 0.37 -0.04 2.88 3.34 1nyqA1 ASN 43 HB3 -0.19 -0.04 0.24 -0.04 2.79 2.77 1nyqA1 ASN 43 HD21 -0.30 0.09 0.04 -0.04 7.03 6.82 1nyqA1 ASN 43 HD22 -0.20 -0.01 0.05 -0.04 7.74 7.53 1nyqA1 GLY 44 H -0.06 0.16 -0.16 -0.55 8.43 7.82 1nyqA1 GLY 44 HA2 -0.03 -0.03 0.17 -0.51 4.01 3.61 1nyqA1 GLY 44 HA3 -0.04 0.08 0.28 -0.51 4.01 3.82 1nyqA1 GLN 45 H -0.02 0.13 -1.20 -0.55 8.47 6.83 1nyqA1 GLN 45 HA -0.01 0.10 0.90 -0.75 4.36 4.60 1nyqA1 GLN 45 HB2 -0.02 0.17 -0.12 -0.04 2.15 2.13 1nyqA1 GLN 45 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 1nyqA1 GLN 45 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 1nyqA1 GLN 45 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 1nyqA1 GLN 45 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.88 1nyqA1 GLN 45 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.59 1nyqA1 LEU 46 H -0.00 0.12 0.06 -0.55 8.37 8.00 1nyqA1 LEU 46 HA 0.01 0.14 0.54 -0.75 4.35 4.29 1nyqA1 LEU 46 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1nyqA1 LEU 46 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 1nyqA1 LEU 46 HG -0.02 -0.00 0.11 -0.04 1.64 1.70 1nyqA1 LEU 46 HD13 -0.03 -0.00 0.07 -0.04 0.93 0.93 1nyqA1 LEU 46 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 1nyqA1 VAL 47 H 0.02 1.01 0.58 -0.55 8.24 9.30 1nyqA1 VAL 47 HA 0.02 0.16 0.88 -0.75 4.13 4.44 1nyqA1 VAL 47 HB 0.01 -0.02 0.14 -0.04 2.12 2.20 1nyqA1 VAL 47 HG13 0.09 0.06 -0.09 -0.04 0.97 1.00 1nyqA1 VAL 47 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 1nyqA1 ASP 48 H 0.01 0.16 0.20 -0.55 8.40 8.22 1nyqA1 ASP 48 HA 0.02 0.21 0.63 -0.75 4.63 4.74 1nyqA1 ASP 48 HB2 0.02 -0.24 0.13 -0.04 2.71 2.58 1nyqA1 ASP 48 HB3 0.04 0.11 0.13 -0.04 2.70 2.94 1nyqA1 LEU 49 H 0.01 0.38 0.15 -0.55 8.37 8.37 1nyqA1 LEU 49 HA -0.03 -0.01 0.22 -0.75 4.35 3.78 1nyqA1 LEU 49 HB2 0.01 0.09 0.07 -0.04 1.64 1.77 1nyqA1 LEU 49 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.51 1nyqA1 LEU 49 HG -0.00 0.04 -0.46 -0.04 1.64 1.17 1nyqA1 LEU 49 HD13 -0.00 0.03 -0.07 -0.04 0.93 0.84 1nyqA1 LEU 49 HD23 -0.03 -0.04 -0.25 -0.04 0.89 0.52 1nyqA1 THR 50 H -0.00 0.04 -0.35 -0.55 8.28 7.41 1nyqA1 THR 50 HA -0.02 0.07 0.76 -0.75 4.39 4.44 1nyqA1 THR 50 HB -0.01 0.05 0.04 -0.04 4.32 4.36 1nyqA1 THR 50 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.13 1nyqA1 LYS 51 H -0.01 -0.09 -0.16 -0.55 8.42 7.61 1nyqA1 LYS 51 HA -0.02 0.06 0.35 -0.75 4.32 3.96 1nyqA1 LYS 51 HB2 0.00 -0.12 0.19 -0.04 1.87 1.90 1nyqA1 LYS 51 HB3 -0.03 0.07 0.19 -0.04 1.79 1.99 1nyqA1 LYS 51 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.37 1nyqA1 LYS 51 HG3 -0.04 0.15 -0.39 -0.04 1.46 1.14 1nyqA1 LYS 51 HD2 -0.00 0.08 0.01 -0.04 1.69 1.74 1nyqA1 LYS 51 HD3 0.01 -0.08 0.04 -0.04 1.68 1.61 1nyqA1 LYS 51 HE2 0.01 0.18 -0.01 -0.04 2.99 3.13 1nyqA1 LYS 51 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 1nyqA1 PRO 52 HA -0.07 0.17 0.38 -0.51 4.44 4.41 1nyqA1 PRO 52 HB2 -0.02 -0.07 0.04 -0.04 2.28 2.19 1nyqA1 PRO 52 HB3 -0.03 0.08 0.02 -0.04 2.02 2.05 1nyqA1 PRO 52 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.02 1nyqA1 PRO 52 HG3 -0.02 0.12 0.10 -0.04 2.03 2.18 1nyqA1 PRO 52 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 1nyqA1 PRO 52 HD3 -0.02 0.05 0.10 -0.04 3.65 3.74 1nyqA1 LEU 53 H -0.13 0.67 0.23 -0.55 8.37 8.60 1nyqA1 LEU 53 HA -0.11 0.09 0.87 -0.75 4.35 4.44 1nyqA1 LEU 53 HB2 -0.39 -0.03 0.02 -0.04 1.64 1.20 1nyqA1 LEU 53 HB3 -0.79 0.05 -0.07 -0.04 1.64 0.79 1nyqA1 LEU 53 HG -0.36 0.05 -0.05 -0.04 1.64 1.24 1nyqA1 LEU 53 HD13 -1.32 -0.03 -0.17 -0.04 0.93 -0.63 1nyqA1 LEU 53 HD23 -0.33 0.00 -0.26 -0.04 0.89 0.27 1nyqA1 GLU 54 H 0.04 0.12 0.05 -0.55 8.60 8.27 1nyqA1 GLU 54 HA 0.02 0.07 0.73 -0.75 4.29 4.36 1nyqA1 GLU 54 HB2 0.05 0.00 0.19 -0.04 2.09 2.29 1nyqA1 GLU 54 HB3 0.05 -0.01 0.11 -0.04 1.99 2.09 1nyqA1 GLU 54 HG2 0.02 -0.00 0.00 -0.04 2.34 2.32 1nyqA1 GLU 54 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 1nyqA1 THR 55 H 0.09 0.04 0.10 -0.55 8.28 7.97 1nyqA1 THR 55 HA 0.08 -0.04 0.35 -0.75 4.39 4.03 1nyqA1 THR 55 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 1nyqA1 THR 55 HG23 0.15 -0.01 0.03 -0.04 1.22 1.35 1nyqA1 ASP 56 H 0.09 -0.02 0.12 -0.55 8.40 8.05 1nyqA1 ASP 56 HA 0.26 0.19 0.38 -0.75 4.63 4.70 1nyqA1 ASP 56 HB2 0.11 0.56 -0.30 -0.04 2.71 3.04 1nyqA1 ASP 56 HB3 0.11 -0.20 -0.59 -0.04 2.70 1.98 1nyqA1 GLY 57 H 0.22 0.26 0.17 -0.55 8.43 8.54 1nyqA1 GLY 57 HA2 -0.09 0.03 0.36 -0.51 4.01 3.80 1nyqA1 GLY 57 HA3 -0.42 0.10 0.42 -0.51 4.01 3.60 1nyqA1 SER 58 H -0.18 0.11 0.21 -0.55 8.46 8.05 1nyqA1 SER 58 HA 0.01 0.40 0.78 -0.75 4.49 4.93 1nyqA1 SER 58 HB2 -0.05 0.01 0.03 -0.04 3.95 3.90 1nyqA1 SER 58 HB3 -0.03 0.09 0.14 -0.04 3.93 4.09 1nyqA1 ILE 59 H -0.04 0.53 0.30 -0.55 8.25 8.50 1nyqA1 ILE 59 HA 0.04 0.27 0.99 -0.75 4.18 4.73 1nyqA1 ILE 59 HB 0.35 0.06 -0.33 -0.04 1.89 1.93 1nyqA1 ILE 59 HG12 -0.05 0.06 -0.16 -0.04 1.49 1.30 1nyqA1 ILE 59 HG13 0.18 -0.04 -0.26 -0.04 1.21 1.04 1nyqA1 ILE 59 HG23 -0.23 -0.00 -0.20 -0.04 0.93 0.46 1nyqA1 ILE 59 HD13 -0.17 -0.01 -0.16 -0.04 0.88 0.51 1nyqA1 GLU 60 H -0.05 0.29 0.25 -0.55 8.60 8.54 1nyqA1 GLU 60 HA -0.17 0.19 0.82 -0.75 4.29 4.39 1nyqA1 GLU 60 HB2 -0.05 -0.12 0.02 -0.04 2.09 1.90 1nyqA1 GLU 60 HB3 -0.06 0.02 0.03 -0.04 1.99 1.94 1nyqA1 GLU 60 HG2 -0.06 0.10 -0.06 -0.04 2.34 2.28 1nyqA1 GLU 60 HG3 -0.05 -0.01 -0.14 -0.04 2.34 2.10 1nyqA1 ILE 61 H -0.11 0.22 0.07 -0.55 8.25 7.89 1nyqA1 ILE 61 HA -0.07 0.17 1.06 -0.75 4.18 4.59 1nyqA1 ILE 61 HB -0.06 0.00 0.16 -0.04 1.89 1.95 1nyqA1 ILE 61 HG12 -0.17 -0.03 -0.11 -0.04 1.49 1.14 1nyqA1 ILE 61 HG13 -0.07 0.05 -0.09 -0.04 1.21 1.06 1nyqA1 ILE 61 HG23 -0.05 0.02 -0.13 -0.04 0.93 0.73 1nyqA1 ILE 61 HD13 -0.13 0.03 -0.35 -0.04 0.88 0.39 1nyqA1 VAL 62 H -0.04 0.21 0.15 -0.55 8.24 8.01 1nyqA1 VAL 62 HA -0.03 -0.04 0.37 -0.75 4.13 3.67 1nyqA1 VAL 62 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 1nyqA1 VAL 62 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 1nyqA1 VAL 62 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.69 1nyqA1 THR 63 H -0.05 0.12 0.30 -0.55 8.28 8.10 1nyqA1 THR 63 HA -0.11 0.24 0.88 -0.75 4.39 4.64 1nyqA1 THR 63 HB -0.06 0.05 0.01 -0.04 4.32 4.27 1nyqA1 THR 63 HG23 -0.04 0.06 0.08 -0.04 1.22 1.27 1nyqA1 PRO 64 HA -0.36 -0.15 0.60 -0.51 4.44 4.03 1nyqA1 PRO 64 HB2 -0.70 -0.03 0.03 -0.04 2.28 1.54 1nyqA1 PRO 64 HB3 -2.34 0.05 0.10 -0.04 2.02 -0.22 1nyqA1 PRO 64 HG2 -0.28 0.00 0.15 -0.04 2.03 1.86 1nyqA1 PRO 64 HG3 -0.48 0.14 0.12 -0.04 2.03 1.77 1nyqA1 PRO 64 HD2 -0.20 0.11 0.16 -0.04 3.68 3.71 1nyqA1 PRO 64 HD3 -0.35 0.29 0.18 -0.04 3.65 3.73 1nyqA1 GLY 65 H 0.00 0.00 0.32 -0.55 8.43 8.21 1nyqA1 GLY 65 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 1nyqA1 GLY 65 HA3 -0.01 0.20 0.68 -0.51 4.01 4.37 1nyqA1 SER 66 H 0.01 0.03 0.29 -0.55 8.46 8.25 1nyqA1 SER 66 HA 0.02 0.26 0.80 -0.75 4.49 4.83 1nyqA1 SER 66 HB2 0.02 -0.45 0.04 -0.04 3.95 3.52 1nyqA1 SER 66 HB3 0.01 0.01 0.14 -0.04 3.93 4.04 1nyqA1 GLU 67 H 0.03 0.23 0.20 -0.55 8.60 8.51 1nyqA1 GLU 67 HA 0.05 0.15 0.50 -0.75 4.29 4.24 1nyqA1 GLU 67 HB2 0.03 0.09 0.15 -0.04 2.09 2.32 1nyqA1 GLU 67 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1nyqA1 GLU 67 HG2 0.01 0.07 0.01 -0.04 2.34 2.40 1nyqA1 GLU 67 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 1nyqA1 GLU 68 H 0.02 0.10 0.01 -0.55 8.60 8.17 1nyqA1 GLU 68 HA 0.01 0.12 0.33 -0.75 4.29 3.99 1nyqA1 GLU 68 HB2 0.01 -0.04 0.01 -0.04 2.09 2.02 1nyqA1 GLU 68 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 1nyqA1 GLU 68 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 1nyqA1 GLU 68 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 1nyqA1 ALA 69 H 0.05 0.01 -0.38 -0.55 8.40 7.53 1nyqA1 ALA 69 HA 0.10 0.08 0.24 -0.75 4.34 4.00 1nyqA1 ALA 69 HB3 0.04 0.04 -0.09 -0.04 1.41 1.37 1nyqA1 LEU 70 H 0.13 0.31 -0.50 -0.55 8.37 7.76 1nyqA1 LEU 70 HA 0.04 -0.01 0.33 -0.75 4.35 3.96 1nyqA1 LEU 70 HB2 0.09 0.08 0.25 -0.04 1.64 2.01 1nyqA1 LEU 70 HB3 -0.01 0.04 0.09 -0.04 1.64 1.72 1nyqA1 LEU 70 HG -0.21 0.01 0.08 -0.04 1.64 1.48 1nyqA1 LEU 70 HD13 0.22 -0.04 0.03 -0.04 0.93 1.11 1nyqA1 LEU 70 HD23 -0.18 0.01 0.03 -0.04 0.89 0.71 1nyqA1 GLU 71 H 0.01 0.45 -0.06 -0.55 8.60 8.45 1nyqA1 GLU 71 HA -0.05 0.03 0.31 -0.75 4.29 3.83 1nyqA1 GLU 71 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 1nyqA1 GLU 71 HB3 -0.05 -0.02 0.03 -0.04 1.99 1.91 1nyqA1 GLU 71 HG2 -0.00 0.21 0.03 -0.04 2.34 2.54 1nyqA1 GLU 71 HG3 -0.02 -0.07 -0.00 -0.04 2.34 2.21 1nyqA1 VAL 72 H 0.01 0.47 -0.17 -0.55 8.24 7.99 1nyqA1 VAL 72 HA -0.04 0.08 0.31 -0.75 4.13 3.74 1nyqA1 VAL 72 HB 0.08 0.10 0.06 -0.04 2.12 2.32 1nyqA1 VAL 72 HG13 0.04 0.01 -0.40 -0.04 0.97 0.58 1nyqA1 VAL 72 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 1nyqA1 LEU 73 H 0.02 0.56 -0.09 -0.55 8.37 8.32 1nyqA1 LEU 73 HA -0.11 -0.05 0.28 -0.75 4.35 3.72 1nyqA1 LEU 73 HB2 -0.61 -0.01 0.06 -0.04 1.64 1.03 1nyqA1 LEU 73 HB3 -0.47 0.14 0.10 -0.04 1.64 1.37 1nyqA1 LEU 73 HG -0.40 -0.01 -0.39 -0.04 1.64 0.80 1nyqA1 LEU 73 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.62 1nyqA1 LEU 73 HD23 -1.44 0.02 -0.30 -0.04 0.89 -0.88 1nyqA1 ARG 74 H -0.14 0.65 -0.38 -0.55 8.46 8.04 1nyqA1 ARG 74 HA -0.20 -0.04 0.32 -0.75 4.34 3.66 1nyqA1 ARG 74 HB2 -0.05 0.08 0.08 -0.04 1.90 1.97 1nyqA1 ARG 74 HB3 0.09 -0.07 -0.10 -0.04 1.80 1.68 1nyqA1 ARG 74 HG2 -0.20 0.02 -0.02 -0.04 1.67 1.43 1nyqA1 ARG 74 HG3 -0.12 -0.09 -0.22 -0.04 1.67 1.20 1nyqA1 ARG 74 HD2 0.01 -0.08 -0.03 -0.04 3.22 3.07 1nyqA1 ARG 74 HD3 -0.31 0.17 0.07 -0.04 3.22 3.11 1nyqA1 HIS 75 H -0.07 0.71 0.10 -0.55 8.41 8.61 1nyqA1 HIS 75 HA -0.26 0.04 0.48 -0.75 4.63 4.14 1nyqA1 HIS 75 HB2 -0.21 -0.05 0.07 -0.04 3.26 3.03 1nyqA1 HIS 75 HB3 -0.27 0.13 0.14 -0.04 3.20 3.15 1nyqA1 HIS 75 HD2 -1.07 0.12 -0.37 -0.04 6.97 5.60 1nyqA1 HIS 75 HE1 -0.24 -0.03 0.02 -0.04 7.75 7.46 1nyqA1 SER 76 H -0.19 0.75 -0.03 -0.55 8.46 8.45 1nyqA1 SER 76 HA -0.18 -0.02 0.38 -0.75 4.49 3.91 1nyqA1 SER 76 HB2 -0.12 0.22 0.04 -0.04 3.95 4.04 1nyqA1 SER 76 HB3 -0.05 -0.05 0.02 -0.04 3.93 3.82 1nyqA1 THR 77 H -0.41 0.43 -0.40 -0.55 8.28 7.35 1nyqA1 THR 77 HA -0.43 0.06 0.45 -0.75 4.39 3.72 1nyqA1 THR 77 HB -1.10 0.06 -0.14 -0.04 4.32 3.10 1nyqA1 THR 77 HG23 -0.57 -0.02 -0.17 -0.04 1.22 0.42 1nyqA1 ALA 78 H -0.75 0.48 -0.28 -0.55 8.40 7.30 1nyqA1 ALA 78 HA -0.53 0.01 0.25 -0.75 4.34 3.32 1nyqA1 ALA 78 HB3 -0.22 0.06 0.04 -0.04 1.41 1.24 1nyqA1 HIS 79 H -0.33 0.49 -0.20 -0.55 8.41 7.82 1nyqA1 HIS 79 HA 0.08 -0.02 0.32 -0.75 4.63 4.26 1nyqA1 HIS 79 HB2 -0.30 0.15 0.09 -0.04 3.26 3.16 1nyqA1 HIS 79 HB3 0.02 -0.03 -0.13 -0.04 3.20 3.03 1nyqA1 HIS 79 HD2 0.49 -0.05 -0.04 -0.04 6.97 7.33 1nyqA1 HIS 79 HE1 0.28 -0.04 -0.08 -0.04 7.75 7.86 1nyqA1 LEU 80 H -0.09 0.53 -0.21 -0.55 8.37 8.05 1nyqA1 LEU 80 HA -0.00 -0.05 0.32 -0.75 4.35 3.86 1nyqA1 LEU 80 HB2 -0.14 0.01 0.12 -0.04 1.64 1.59 1nyqA1 LEU 80 HB3 -0.31 0.10 0.14 -0.04 1.64 1.54 1nyqA1 LEU 80 HG -0.22 -0.05 -0.27 -0.04 1.64 1.06 1nyqA1 LEU 80 HD13 -0.14 0.00 0.06 -0.04 0.93 0.82 1nyqA1 LEU 80 HD23 -0.34 0.05 -0.01 -0.04 0.89 0.55 1nyqA1 MET 81 H -0.21 0.73 -0.45 -0.55 8.47 7.99 1nyqA1 MET 81 HA -0.02 -0.05 0.26 -0.75 4.52 3.95 1nyqA1 MET 81 HB2 -0.12 0.22 0.10 -0.04 2.15 2.31 1nyqA1 MET 81 HB3 0.10 0.05 0.02 -0.04 2.03 2.16 1nyqA1 MET 81 HG2 0.12 -0.06 -0.09 -0.04 2.63 2.57 1nyqA1 MET 81 HG3 0.27 -0.03 -0.16 -0.04 2.56 2.60 1nyqA1 MET 81 HE3 0.32 -0.00 -0.20 -0.04 2.10 2.18 1nyqA1 ALA 82 H -0.14 0.63 -0.09 -0.55 8.40 8.26 1nyqA1 ALA 82 HA 0.12 -0.04 0.33 -0.75 4.34 4.00 1nyqA1 ALA 82 HB3 -0.72 0.01 0.06 -0.04 1.41 0.71 1nyqA1 HIS 83 H -0.31 0.79 -0.00 -0.55 8.41 8.35 1nyqA1 HIS 83 HA -0.85 -0.09 0.34 -0.75 4.63 3.28 1nyqA1 HIS 83 HB2 -0.01 -0.03 0.03 -0.04 3.26 3.21 1nyqA1 HIS 83 HB3 -0.09 0.21 0.13 -0.04 3.20 3.40 1nyqA1 HIS 83 HD2 -0.05 0.02 -0.29 -0.04 6.97 6.60 1nyqA1 HIS 83 HE1 0.01 0.11 0.15 -0.04 7.75 7.98 1nyqA1 ALA 84 H -0.01 0.71 -0.36 -0.55 8.40 8.19 1nyqA1 ALA 84 HA 0.07 -0.02 0.34 -0.75 4.34 3.97 1nyqA1 ALA 84 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1nyqA1 ILE 85 H -0.04 0.63 -0.20 -0.55 8.25 8.10 1nyqA1 ILE 85 HA 0.07 -0.01 0.56 -0.75 4.18 4.04 1nyqA1 ILE 85 HB -0.19 0.15 0.20 -0.04 1.89 2.01 1nyqA1 ILE 85 HG12 0.04 0.37 -0.01 -0.04 1.49 1.85 1nyqA1 ILE 85 HG13 -0.68 -0.06 -0.06 -0.04 1.21 0.37 1nyqA1 ILE 85 HG23 -0.79 -0.04 -0.16 -0.04 0.93 -0.10 1nyqA1 ILE 85 HD13 0.16 -0.03 -0.08 -0.04 0.88 0.88 1nyqA1 LYS 86 H 0.02 0.57 -0.00 -0.55 8.42 8.46 1nyqA1 LYS 86 HA 0.21 -0.03 0.33 -0.75 4.32 4.08 1nyqA1 LYS 86 HB2 -0.43 -0.00 0.05 -0.04 1.87 1.45 1nyqA1 LYS 86 HB3 -0.22 0.11 0.08 -0.04 1.79 1.71 1nyqA1 LYS 86 HG2 0.23 -0.02 -0.01 -0.04 1.46 1.62 1nyqA1 LYS 86 HG3 -0.07 -0.07 -0.03 -0.04 1.46 1.25 1nyqA1 LYS 86 HD2 -0.06 0.02 -0.16 -0.04 1.69 1.44 1nyqA1 LYS 86 HD3 0.05 0.04 -0.06 -0.04 1.68 1.67 1nyqA1 LYS 86 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1nyqA1 LYS 86 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 1nyqA1 ARG 87 H -0.03 0.47 -0.27 -0.55 8.46 8.07 1nyqA1 ARG 87 HA -0.01 0.04 0.32 -0.75 4.34 3.92 1nyqA1 ARG 87 HB2 0.06 0.04 0.07 -0.04 1.90 2.03 1nyqA1 ARG 87 HB3 0.03 0.06 0.02 -0.04 1.80 1.87 1nyqA1 ARG 87 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 1nyqA1 ARG 87 HG3 0.02 -0.01 0.07 -0.04 1.67 1.70 1nyqA1 ARG 87 HD2 0.08 -0.01 -0.07 -0.04 3.22 3.18 1nyqA1 ARG 87 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 1nyqA1 LEU 88 H -0.05 0.26 -0.55 -0.55 8.37 7.48 1nyqA1 LEU 88 HA -0.15 0.19 0.99 -0.75 4.35 4.62 1nyqA1 LEU 88 HB2 -0.33 0.02 0.13 -0.04 1.64 1.42 1nyqA1 LEU 88 HB3 -0.48 -0.13 0.01 -0.04 1.64 1.00 1nyqA1 LEU 88 HG -0.06 0.06 -0.14 -0.04 1.64 1.46 1nyqA1 LEU 88 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1nyqA1 LEU 88 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 1nyqA1 TYR 89 H -0.01 0.47 0.08 -0.55 8.29 8.28 1nyqA1 TYR 89 HA -0.02 0.16 0.93 -0.75 4.56 4.88 1nyqA1 TYR 89 HB2 -0.09 0.09 0.01 -0.04 3.06 3.02 1nyqA1 TYR 89 HB3 -0.05 -0.22 0.05 -0.04 2.98 2.72 1nyqA1 TYR 89 HD2 -0.08 0.04 0.06 -0.04 7.15 7.12 1nyqA1 TYR 89 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 1nyqA1 GLY 90 H 0.15 0.03 0.17 -0.55 8.43 8.24 1nyqA1 GLY 90 HA2 0.03 0.18 0.49 -0.51 4.01 4.21 1nyqA1 GLY 90 HA3 0.05 -0.02 0.36 -0.51 4.01 3.89 1nyqA1 ASN 91 H 0.07 -0.02 -0.01 -0.55 8.53 8.03 1nyqA1 ASN 91 HA 0.04 0.25 0.85 -0.75 4.76 5.15 1nyqA1 ASN 91 HB2 0.03 0.07 -0.01 -0.04 2.88 2.93 1nyqA1 ASN 91 HB3 0.03 -0.15 0.19 -0.04 2.79 2.82 1nyqA1 ASN 91 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1nyqA1 ASN 91 HD22 0.02 -0.15 0.14 -0.04 7.74 7.71 1nyqA1 VAL 92 H 0.06 0.28 -0.03 -0.55 8.24 8.00 1nyqA1 VAL 92 HA -0.07 0.36 1.21 -0.75 4.13 4.88 1nyqA1 VAL 92 HB 0.06 0.05 -0.06 -0.04 2.12 2.13 1nyqA1 VAL 92 HG13 -0.78 -0.03 -0.26 -0.04 0.97 -0.13 1nyqA1 VAL 92 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 1nyqA1 LYS 93 H -0.08 0.38 0.18 -0.55 8.42 8.35 1nyqA1 LYS 93 HA 0.29 0.08 0.74 -0.75 4.32 4.67 1nyqA1 LYS 93 HB2 0.36 -0.01 0.07 -0.04 1.87 2.25 1nyqA1 LYS 93 HB3 0.25 -0.07 0.10 -0.04 1.79 2.03 1nyqA1 LYS 93 HG2 0.10 0.09 -0.32 -0.04 1.46 1.29 1nyqA1 LYS 93 HG3 0.08 0.06 -0.25 -0.04 1.46 1.31 1nyqA1 LYS 93 HD2 0.12 -0.07 0.02 -0.04 1.69 1.71 1nyqA1 LYS 93 HD3 0.01 0.13 0.09 -0.04 1.68 1.86 1nyqA1 LYS 93 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1nyqA1 LYS 93 HE3 0.05 0.08 -0.05 -0.04 2.99 3.03 1nyqA1 PHE 94 H 0.66 0.12 0.09 -0.55 8.34 8.65 1nyqA1 PHE 94 HA 0.43 0.18 0.75 -0.75 4.62 5.23 1nyqA1 PHE 94 HB2 0.42 -0.01 0.03 -0.04 3.15 3.55 1nyqA1 PHE 94 HB3 0.58 0.05 -0.00 -0.04 3.06 3.64 1nyqA1 PHE 94 HD2 0.21 0.01 -0.11 -0.04 7.28 7.34 1nyqA1 PHE 94 HE2 -0.28 0.05 -0.08 -0.04 7.38 7.03 1nyqA1 PHE 94 HZ -0.35 -0.04 -0.12 -0.04 7.32 6.78 1nyqA1 GLY 95 H 0.57 0.29 0.03 -0.55 8.43 8.78 1nyqA1 GLY 95 HA2 0.31 0.12 0.74 -0.51 4.01 4.66 1nyqA1 GLY 95 HA3 0.06 -0.01 0.32 -0.51 4.01 3.87 1nyqA1 VAL 96 H -0.19 0.11 0.16 -0.55 8.24 7.76 1nyqA1 VAL 96 HA -0.21 0.25 1.06 -0.75 4.13 4.48 1nyqA1 VAL 96 HB -0.31 0.03 -0.07 -0.04 2.12 1.72 1nyqA1 VAL 96 HG13 -0.16 0.01 -0.06 -0.04 0.97 0.71 1nyqA1 VAL 96 HG23 -0.28 -0.02 0.05 -0.04 0.95 0.66 1nyqA1 GLY 97 H -0.48 0.16 0.05 -0.55 8.43 7.62 1nyqA1 GLY 97 HA2 -0.94 0.44 1.09 -0.51 4.01 4.10 1nyqA1 GLY 97 HA3 -1.03 -0.05 0.35 -0.51 4.01 2.77 1nyqA1 PRO 98 HA -0.24 0.16 0.98 -0.51 4.44 4.82 1nyqA1 PRO 98 HB2 -0.29 0.12 -0.04 -0.04 2.28 2.04 1nyqA1 PRO 98 HB3 -0.30 -0.00 -0.00 -0.04 2.02 1.67 1nyqA1 PRO 98 HG2 -1.49 0.02 -0.04 -0.04 2.03 0.48 1nyqA1 PRO 98 HG3 -0.55 0.03 -0.07 -0.04 2.03 1.40 1nyqA1 PRO 98 HD2 -1.25 0.22 -0.00 -0.04 3.68 2.60 1nyqA1 PRO 98 HD3 -0.59 -0.04 -0.44 -0.04 3.65 2.53 1nyqA1 VAL 99 H -0.15 0.10 0.18 -0.55 8.24 7.81 1nyqA1 VAL 99 HA -0.03 0.21 0.75 -0.75 4.13 4.31 1nyqA1 VAL 99 HB -0.09 -0.07 0.17 -0.04 2.12 2.09 1nyqA1 VAL 99 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 1nyqA1 VAL 99 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.81 1nyqA1 ILE 100 H 0.00 0.93 0.39 -0.55 8.25 9.02 1nyqA1 ILE 100 HA 0.01 0.13 0.79 -0.75 4.18 4.35 1nyqA1 ILE 100 HB 0.09 -0.08 0.05 -0.04 1.89 1.90 1nyqA1 ILE 100 HG12 0.06 0.04 -0.57 -0.04 1.49 0.98 1nyqA1 ILE 100 HG13 0.07 0.27 -0.44 -0.04 1.21 1.07 1nyqA1 ILE 100 HG23 0.15 0.03 -0.34 -0.04 0.93 0.73 1nyqA1 ILE 100 HD13 0.29 -0.02 -0.21 -0.04 0.88 0.90 1nyqA1 GLU 101 H 0.03 0.12 0.07 -0.55 8.60 8.28 1nyqA1 GLU 101 HA 0.02 -0.04 0.43 -0.75 4.29 3.94 1nyqA1 GLU 101 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 1nyqA1 GLU 101 HB3 0.03 0.03 0.08 -0.04 1.99 2.10 1nyqA1 GLU 101 HG2 0.06 0.04 -0.18 -0.04 2.34 2.22 1nyqA1 GLU 101 HG3 0.04 -0.04 0.02 -0.04 2.34 2.31 1nyqA1 GLY 102 H 0.01 0.05 0.21 -0.55 8.43 8.16 1nyqA1 GLY 102 HA2 -0.08 -0.04 0.36 -0.51 4.01 3.74 1nyqA1 GLY 102 HA3 0.10 0.04 0.34 -0.51 4.01 3.97 1nyqA1 GLY 103 H -0.06 0.37 -0.10 -0.55 8.43 8.10 1nyqA1 GLY 103 HA2 -0.12 -0.18 0.47 -0.51 4.01 3.67 1nyqA1 GLY 103 HA3 -0.14 0.29 0.81 -0.51 4.01 4.46 1nyqA1 PHE 104 H -0.75 1.00 0.46 -0.55 8.34 8.49 1nyqA1 PHE 104 HA -0.12 0.24 0.85 -0.75 4.62 4.84 1nyqA1 PHE 104 HB2 -0.17 0.05 -0.00 -0.04 3.15 2.99 1nyqA1 PHE 104 HB3 -0.13 -0.03 -0.20 -0.04 3.06 2.66 1nyqA1 PHE 104 HD2 -0.10 -0.01 -0.30 -0.04 7.28 6.83 1nyqA1 PHE 104 HE2 -0.06 -0.03 -0.41 -0.04 7.38 6.84 1nyqA1 PHE 104 HZ -0.06 0.02 -0.27 -0.04 7.32 6.97 1nyqA1 TYR 105 H -0.24 0.44 0.29 -0.55 8.29 8.23 1nyqA1 TYR 105 HA -0.34 0.50 0.96 -0.75 4.56 4.93 1nyqA1 TYR 105 HB2 -0.80 -0.12 -0.08 -0.04 3.06 2.01 1nyqA1 TYR 105 HB3 -0.76 -0.00 -0.17 -0.04 2.98 2.01 1nyqA1 TYR 105 HD2 -0.23 -0.04 -0.24 -0.04 7.15 6.60 1nyqA1 TYR 105 HE2 -0.16 -0.01 -0.11 -0.04 6.85 6.52 1nyqA1 TYR 106 H -0.12 0.08 0.18 -0.55 8.29 7.87 1nyqA1 TYR 106 HA -0.21 0.35 0.91 -0.75 4.56 4.85 1nyqA1 TYR 106 HB2 -0.13 -0.00 -0.26 -0.04 3.06 2.62 1nyqA1 TYR 106 HB3 -1.00 -0.04 0.03 -0.04 2.98 1.93 1nyqA1 TYR 106 HD2 -0.13 0.07 -0.30 -0.04 7.15 6.75 1nyqA1 TYR 106 HE2 0.18 -0.06 -0.24 -0.04 6.85 6.68 1nyqA1 ASP 107 H -0.19 0.39 0.16 -0.55 8.40 8.21 1nyqA1 ASP 107 HA -0.18 0.01 0.27 -0.75 4.63 3.97 1nyqA1 ASP 107 HB2 -0.14 -0.18 0.21 -0.04 2.71 2.56 1nyqA1 ASP 107 HB3 -0.11 0.09 -0.06 -0.04 2.70 2.59 1nyqA1 PHE 108 H -0.02 0.34 -0.05 -0.55 8.34 8.06 1nyqA1 PHE 108 HA -0.06 0.16 0.94 -0.75 4.62 4.90 1nyqA1 PHE 108 HB2 -0.09 0.19 0.18 -0.04 3.15 3.39 1nyqA1 PHE 108 HB3 -0.22 -0.27 0.17 -0.04 3.06 2.70 1nyqA1 PHE 108 HD2 -0.08 0.00 -0.06 -0.04 7.28 7.10 1nyqA1 PHE 108 HE2 -0.04 -0.06 -0.12 -0.04 7.38 7.12 1nyqA1 PHE 108 HZ -0.10 -0.01 -0.22 -0.04 7.32 6.94 1nyqA1 ASP 109 H -0.01 0.11 0.02 -0.55 8.40 7.98 1nyqA1 ASP 109 HA 0.06 0.05 0.52 -0.75 4.63 4.50 1nyqA1 ASP 109 HB2 0.14 0.11 -0.11 -0.04 2.71 2.82 1nyqA1 ASP 109 HB3 0.21 0.06 0.17 -0.04 2.70 3.10 1nyqA1 ILE 110 H -0.05 0.16 0.17 -0.55 8.25 7.98 1nyqA1 ILE 110 HA -0.10 0.25 0.96 -0.75 4.18 4.53 1nyqA1 ILE 110 HB -0.20 0.46 0.21 -0.04 1.89 2.32 1nyqA1 ILE 110 HG12 -0.42 -0.02 -0.06 -0.04 1.49 0.95 1nyqA1 ILE 110 HG13 -0.26 -0.17 0.00 -0.04 1.21 0.74 1nyqA1 ILE 110 HG23 -0.29 -0.18 0.10 -0.04 0.93 0.52 1nyqA1 ILE 110 HD13 -1.02 0.02 0.02 -0.04 0.88 -0.14 1nyqA1 ASP 111 H -0.03 0.10 0.25 -0.55 8.40 8.18 1nyqA1 ASP 111 HA 0.01 0.07 0.49 -0.75 4.63 4.44 1nyqA1 ASP 111 HB2 0.02 0.02 0.25 -0.04 2.71 2.95 1nyqA1 ASP 111 HB3 0.02 -0.09 0.18 -0.04 2.70 2.76 1nyqA1 GLN 112 H -0.03 -0.04 -0.02 -0.55 8.47 7.83 1nyqA1 GLN 112 HA -0.01 0.20 0.75 -0.75 4.36 4.55 1nyqA1 GLN 112 HB2 0.01 -0.10 0.13 -0.04 2.15 2.15 1nyqA1 GLN 112 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1nyqA1 GLN 112 HG2 -0.00 -0.10 0.05 -0.04 2.40 2.30 1nyqA1 GLN 112 HG3 0.01 0.14 -0.21 -0.04 2.39 2.29 1nyqA1 GLN 112 HE21 0.17 0.05 0.03 -0.04 6.97 7.17 1nyqA1 GLN 112 HE22 0.37 -0.07 0.05 -0.04 7.69 8.00 1nyqA1 ASN 113 H -0.01 0.04 0.10 -0.55 8.53 8.11 1nyqA1 ASN 113 HA -0.03 0.15 0.32 -0.75 4.76 4.44 1nyqA1 ASN 113 HB2 -0.02 -0.26 0.16 -0.04 2.88 2.73 1nyqA1 ASN 113 HB3 -0.01 0.07 0.12 -0.04 2.79 2.94 1nyqA1 ASN 113 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1nyqA1 ASN 113 HD22 -0.00 0.05 0.05 -0.04 7.74 7.80 1nyqA1 ILE 114 H -0.03 0.13 -0.00 -0.55 8.25 7.81 1nyqA1 ILE 114 HA -0.00 -0.03 0.34 -0.75 4.18 3.73 1nyqA1 ILE 114 HB 0.05 -0.02 -0.07 -0.04 1.89 1.81 1nyqA1 ILE 114 HG12 -0.05 -0.01 -0.69 -0.04 1.49 0.69 1nyqA1 ILE 114 HG13 0.02 0.00 -0.00 -0.04 1.21 1.19 1nyqA1 ILE 114 HG23 -0.13 0.12 0.18 -0.04 0.93 1.06 1nyqA1 ILE 114 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 1nyqA1 SER 115 H -0.06 0.13 0.18 -0.55 8.46 8.16 1nyqA1 SER 115 HA -0.13 0.37 1.03 -0.75 4.49 5.00 1nyqA1 SER 115 HB2 -0.11 0.05 0.18 -0.04 3.95 4.03 1nyqA1 SER 115 HB3 -0.06 0.08 -0.03 -0.04 3.93 3.87 1nyqA1 SER 116 H -0.28 0.27 0.19 -0.55 8.46 8.10 1nyqA1 SER 116 HA -1.73 0.12 0.29 -0.75 4.49 2.42 1nyqA1 SER 116 HB2 -0.14 0.03 0.20 -0.04 3.95 4.00 1nyqA1 SER 116 HB3 -0.15 -0.02 0.10 -0.04 3.93 3.82 1nyqA1 ASP 117 H -0.23 -0.15 -1.19 -0.55 8.40 6.28 1nyqA1 ASP 117 HA -0.07 0.17 0.53 -0.75 4.63 4.50 1nyqA1 ASP 117 HB2 -0.08 -0.10 0.02 -0.04 2.71 2.51 1nyqA1 ASP 117 HB3 -0.04 0.03 -0.08 -0.04 2.70 2.58 1nyqA1 ASP 118 H -0.17 0.82 0.13 -0.55 8.40 8.63 1nyqA1 ASP 118 HA 0.05 0.20 0.77 -0.75 4.63 4.89 1nyqA1 ASP 118 HB2 0.08 0.08 0.07 -0.04 2.71 2.89 1nyqA1 ASP 118 HB3 0.14 -0.02 0.14 -0.04 2.70 2.91 1nyqA1 PHE 119 H -0.04 0.30 -0.37 -0.55 8.34 7.68 1nyqA1 PHE 119 HA 0.10 0.02 0.30 -0.75 4.62 4.29 1nyqA1 PHE 119 HB2 0.06 0.17 0.05 -0.04 3.15 3.39 1nyqA1 PHE 119 HB3 0.08 0.01 0.03 -0.04 3.06 3.14 1nyqA1 PHE 119 HD2 0.08 0.01 -0.07 -0.04 7.28 7.26 1nyqA1 PHE 119 HE2 0.07 0.24 -0.31 -0.04 7.38 7.34 1nyqA1 PHE 119 HZ 0.07 -0.07 -0.76 -0.04 7.32 6.51 1nyqA1 GLU 120 H 0.15 0.23 -0.43 -0.55 8.60 8.01 1nyqA1 GLU 120 HA 0.12 0.14 0.60 -0.75 4.29 4.39 1nyqA1 GLU 120 HB2 0.09 0.03 0.05 -0.04 2.09 2.22 1nyqA1 GLU 120 HB3 0.07 0.05 0.01 -0.04 1.99 2.08 1nyqA1 GLU 120 HG2 0.05 -0.03 0.21 -0.04 2.34 2.54 1nyqA1 GLU 120 HG3 0.06 0.02 0.08 -0.04 2.34 2.45 1nyqA1 GLN 121 H 0.13 0.52 -0.30 -0.55 8.47 8.28 1nyqA1 GLN 121 HA 0.05 0.20 0.91 -0.75 4.36 4.76 1nyqA1 GLN 121 HB2 0.06 0.01 0.14 -0.04 2.15 2.32 1nyqA1 GLN 121 HB3 0.03 0.04 -0.01 -0.04 2.02 2.05 1nyqA1 GLN 121 HG2 0.02 0.01 -0.04 -0.04 2.40 2.35 1nyqA1 GLN 121 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 1nyqA1 GLN 121 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 1nyqA1 GLN 121 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1nyqA1 ILE 122 H 0.15 0.49 0.15 -0.55 8.25 8.49 1nyqA1 ILE 122 HA 0.09 0.13 0.33 -0.75 4.18 3.98 1nyqA1 ILE 122 HB 0.23 -0.01 0.02 -0.04 1.89 2.10 1nyqA1 ILE 122 HG12 0.20 0.06 -0.02 -0.04 1.49 1.68 1nyqA1 ILE 122 HG13 0.19 0.04 0.06 -0.04 1.21 1.47 1nyqA1 ILE 122 HG23 0.17 0.01 -0.15 -0.04 0.93 0.92 1nyqA1 ILE 122 HD13 0.32 -0.02 -0.14 -0.04 0.88 1.00 1nyqA1 GLU 123 H 0.16 0.28 -0.40 -0.55 8.60 8.09 1nyqA1 GLU 123 HA 0.26 0.06 0.33 -0.75 4.29 4.20 1nyqA1 GLU 123 HB2 0.14 0.40 0.23 -0.04 2.09 2.83 1nyqA1 GLU 123 HB3 0.10 0.02 -0.10 -0.04 1.99 1.97 1nyqA1 GLU 123 HG2 0.20 0.04 -0.05 -0.04 2.34 2.49 1nyqA1 GLU 123 HG3 0.25 -0.08 -0.02 -0.04 2.34 2.45 1nyqA1 LYS 124 H 0.09 0.16 -0.39 -0.55 8.42 7.73 1nyqA1 LYS 124 HA 0.06 0.03 0.37 -0.75 4.32 4.02 1nyqA1 LYS 124 HB2 0.04 0.06 0.18 -0.04 1.87 2.11 1nyqA1 LYS 124 HB3 0.05 0.07 0.20 -0.04 1.79 2.07 1nyqA1 LYS 124 HG2 0.03 0.00 -0.17 -0.04 1.46 1.28 1nyqA1 LYS 124 HG3 0.03 -0.06 0.08 -0.04 1.46 1.47 1nyqA1 LYS 124 HD2 0.02 0.03 0.07 -0.04 1.69 1.77 1nyqA1 LYS 124 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 1nyqA1 LYS 124 HE2 0.02 -0.02 0.04 -0.04 2.99 2.98 1nyqA1 LYS 124 HE3 0.02 0.02 0.07 -0.04 2.99 3.06 1nyqA1 THR 125 H 0.07 0.55 -0.49 -0.55 8.28 7.86 1nyqA1 THR 125 HA 0.03 0.03 0.59 -0.75 4.39 4.29 1nyqA1 THR 125 HB 0.04 0.12 0.11 -0.04 4.32 4.54 1nyqA1 THR 125 HG23 0.03 0.02 -0.16 -0.04 1.22 1.07 1nyqA1 MET 126 H 0.08 0.79 0.09 -0.55 8.47 8.89 1nyqA1 MET 126 HA -0.01 -0.03 0.29 -0.75 4.52 4.01 1nyqA1 MET 126 HB2 -0.13 -0.08 -0.03 -0.04 2.15 1.87 1nyqA1 MET 126 HB3 -0.02 0.02 -0.01 -0.04 2.03 1.98 1nyqA1 MET 126 HG2 0.16 0.23 0.23 -0.04 2.63 3.22 1nyqA1 MET 126 HG3 0.26 0.02 -0.08 -0.04 2.56 2.71 1nyqA1 MET 126 HE3 -0.72 -0.02 -0.18 -0.04 2.10 1.13 1nyqA1 LYS 127 H 0.11 0.18 -1.13 -0.55 8.42 7.02 1nyqA1 LYS 127 HA 0.16 0.10 0.54 -0.75 4.32 4.36 1nyqA1 LYS 127 HB2 0.12 0.09 0.04 -0.04 1.87 2.08 1nyqA1 LYS 127 HB3 0.06 0.14 0.15 -0.04 1.79 2.11 1nyqA1 LYS 127 HG2 0.05 -0.06 -0.07 -0.04 1.46 1.34 1nyqA1 LYS 127 HG3 0.09 0.03 0.04 -0.04 1.46 1.58 1nyqA1 LYS 127 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1nyqA1 LYS 127 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1nyqA1 LYS 127 HE2 0.03 0.05 -0.08 -0.04 2.99 2.95 1nyqA1 LYS 127 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.86 1nyqA1 GLN 128 H 0.04 0.45 0.16 -0.55 8.47 8.58 1nyqA1 GLN 128 HA 0.02 -0.03 0.38 -0.75 4.36 3.97 1nyqA1 GLN 128 HB2 0.02 0.10 0.23 -0.04 2.15 2.45 1nyqA1 GLN 128 HB3 0.01 -0.05 0.05 -0.04 2.02 1.98 1nyqA1 GLN 128 HG2 0.01 -0.06 0.09 -0.04 2.40 2.40 1nyqA1 GLN 128 HG3 0.02 0.23 0.22 -0.04 2.39 2.82 1nyqA1 GLN 128 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1nyqA1 GLN 128 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1nyqA1 ILE 129 H -0.01 0.52 -0.42 -0.55 8.25 7.79 1nyqA1 ILE 129 HA -0.05 0.02 0.46 -0.75 4.18 3.86 1nyqA1 ILE 129 HB -0.21 -0.06 0.04 -0.04 1.89 1.62 1nyqA1 ILE 129 HG12 -0.38 -0.03 -0.06 -0.04 1.49 0.99 1nyqA1 ILE 129 HG13 -0.16 0.20 -0.29 -0.04 1.21 0.92 1nyqA1 ILE 129 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.80 1nyqA1 ILE 129 HD13 -0.43 -0.05 -0.07 -0.04 0.88 0.29 1nyqA1 VAL 130 H -0.01 0.58 -0.19 -0.55 8.24 8.07 1nyqA1 VAL 130 HA -0.03 -0.05 0.51 -0.75 4.13 3.81 1nyqA1 VAL 130 HB 0.06 0.13 0.28 -0.04 2.12 2.54 1nyqA1 VAL 130 HG13 0.05 0.05 -0.04 -0.04 0.97 0.98 1nyqA1 VAL 130 HG23 0.01 0.05 0.17 -0.04 0.95 1.14 1nyqA1 ASN 131 H 0.01 0.42 -0.16 -0.55 8.53 8.25 1nyqA1 ASN 131 HA 0.01 0.05 0.40 -0.75 4.76 4.47 1nyqA1 ASN 131 HB2 0.01 0.06 -0.03 -0.04 2.88 2.88 1nyqA1 ASN 131 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1nyqA1 ASN 131 HD21 0.03 -0.04 -0.10 -0.04 7.03 6.89 1nyqA1 ASN 131 HD22 0.03 -0.03 -0.08 -0.04 7.74 7.62 1nyqA1 GLU 132 H -0.01 0.29 -0.27 -0.55 8.60 8.06 1nyqA1 GLU 132 HA -0.00 0.01 0.39 -0.75 4.29 3.93 1nyqA1 GLU 132 HB2 -0.03 0.16 0.14 -0.04 2.09 2.32 1nyqA1 GLU 132 HB3 -0.01 -0.08 -0.03 -0.04 1.99 1.83 1nyqA1 GLU 132 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 1nyqA1 GLU 132 HG3 -0.00 0.15 0.06 -0.04 2.34 2.51 1nyqA1 ASN 133 H -0.01 0.23 -0.65 -0.55 8.53 7.55 1nyqA1 ASN 133 HA -0.01 0.01 0.27 -0.75 4.76 4.28 1nyqA1 ASN 133 HB2 0.00 0.08 -0.21 -0.04 2.88 2.72 1nyqA1 ASN 133 HB3 -0.00 0.19 -0.12 -0.04 2.79 2.82 1nyqA1 ASN 133 HD21 0.01 -0.10 0.02 -0.04 7.03 6.92 1nyqA1 ASN 133 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 1nyqA1 MET 134 H -0.03 0.08 -0.11 -0.55 8.47 7.86 1nyqA1 MET 134 HA -0.01 0.13 0.38 -0.75 4.52 4.26 1nyqA1 MET 134 HB2 -0.03 -0.01 -0.02 -0.04 2.15 2.05 1nyqA1 MET 134 HB3 -0.02 -0.05 -0.09 -0.04 2.03 1.82 1nyqA1 MET 134 HG2 -0.01 -0.01 -0.06 -0.04 2.63 2.51 1nyqA1 MET 134 HG3 -0.01 0.05 -0.13 -0.04 2.56 2.43 1nyqA1 MET 134 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 1nyqA1 LYS 135 H -0.02 0.14 0.09 -0.55 8.42 8.08 1nyqA1 LYS 135 HA -0.01 0.13 0.87 -0.75 4.32 4.57 1nyqA1 LYS 135 HB2 -0.01 0.05 0.02 -0.04 1.87 1.89 1nyqA1 LYS 135 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.81 1nyqA1 LYS 135 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.27 1nyqA1 LYS 135 HG3 -0.03 0.02 -0.65 -0.04 1.46 0.76 1nyqA1 LYS 135 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.63 1nyqA1 LYS 135 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1nyqA1 LYS 135 HE2 -0.02 0.13 -0.07 -0.04 2.99 2.99 1nyqA1 LYS 135 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1nyqA1 ILE 136 H 0.00 0.12 0.06 -0.55 8.25 7.89 1nyqA1 ILE 136 HA -0.08 0.15 0.57 -0.75 4.18 4.07 1nyqA1 ILE 136 HB 0.04 -0.00 0.06 -0.04 1.89 1.95 1nyqA1 ILE 136 HG12 0.11 0.01 -0.14 -0.04 1.49 1.42 1nyqA1 ILE 136 HG13 0.06 -0.03 -0.09 -0.04 1.21 1.12 1nyqA1 ILE 136 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.68 1nyqA1 ILE 136 HD13 0.19 0.01 -0.09 -0.04 0.88 0.95 1nyqA1 GLU 137 H -0.12 0.73 0.43 -0.55 8.60 9.10 1nyqA1 GLU 137 HA -0.03 0.12 0.85 -0.75 4.29 4.47 1nyqA1 GLU 137 HB2 -0.08 0.00 0.09 -0.04 2.09 2.07 1nyqA1 GLU 137 HB3 -0.05 0.00 0.04 -0.04 1.99 1.95 1nyqA1 GLU 137 HG2 -0.03 0.05 -0.15 -0.04 2.34 2.17 1nyqA1 GLU 137 HG3 -0.05 0.15 -0.25 -0.04 2.34 2.15 1nyqA1 ARG 138 H -0.02 0.17 0.17 -0.55 8.46 8.22 1nyqA1 ARG 138 HA -0.03 0.29 1.03 -0.75 4.34 4.88 1nyqA1 ARG 138 HB2 0.00 -0.04 -0.01 -0.04 1.90 1.80 1nyqA1 ARG 138 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 1nyqA1 ARG 138 HG2 0.02 0.09 0.00 -0.04 1.67 1.74 1nyqA1 ARG 138 HG3 0.03 -0.03 -0.05 -0.04 1.67 1.58 1nyqA1 ARG 138 HD2 0.00 -0.04 -0.64 -0.04 3.22 2.50 1nyqA1 ARG 138 HD3 0.02 0.08 -0.24 -0.04 3.22 3.03 1nyqA1 LYS 139 H -0.02 0.65 0.40 -0.55 8.42 8.89 1nyqA1 LYS 139 HA -0.02 0.19 0.99 -0.75 4.32 4.74 1nyqA1 LYS 139 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.90 1nyqA1 LYS 139 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 1nyqA1 LYS 139 HG2 -0.04 0.04 -0.10 -0.04 1.46 1.31 1nyqA1 LYS 139 HG3 -0.06 0.03 -0.19 -0.04 1.46 1.20 1nyqA1 LYS 139 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.50 1nyqA1 LYS 139 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.51 1nyqA1 LYS 139 HE2 -0.07 0.01 -0.08 -0.04 2.99 2.81 1nyqA1 LYS 139 HE3 -0.10 -0.01 -0.11 -0.04 2.99 2.73 1nyqA1 VAL 140 H -0.00 0.18 0.05 -0.55 8.24 7.92 1nyqA1 VAL 140 HA 0.02 0.30 1.03 -0.75 4.13 4.72 1nyqA1 VAL 140 HB 0.01 -0.02 0.24 -0.04 2.12 2.31 1nyqA1 VAL 140 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 1nyqA1 VAL 140 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 1nyqA1 VAL 141 H 0.02 0.15 -0.07 -0.55 8.24 7.79 1nyqA1 VAL 141 HA 0.01 0.14 0.78 -0.75 4.13 4.30 1nyqA1 VAL 141 HB 0.03 -0.01 -0.03 -0.04 2.12 2.06 1nyqA1 VAL 141 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.93 1nyqA1 VAL 141 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 1nyqA1 SER 142 H 0.02 0.05 0.15 -0.55 8.46 8.14 1nyqA1 SER 142 HA 0.02 0.31 0.84 -0.75 4.49 4.91 1nyqA1 SER 142 HB2 0.02 -0.06 0.12 -0.04 3.95 3.99 1nyqA1 SER 142 HB3 0.02 -0.04 0.11 -0.04 3.93 3.97 1nyqA1 ARG 143 H 0.03 0.24 0.14 -0.55 8.46 8.31 1nyqA1 ARG 143 HA 0.04 0.11 0.31 -0.75 4.34 4.05 1nyqA1 ARG 143 HB2 0.02 -0.07 0.13 -0.04 1.90 1.94 1nyqA1 ARG 143 HB3 0.03 0.04 -0.05 -0.04 1.80 1.77 1nyqA1 ARG 143 HG2 0.02 0.12 0.02 -0.04 1.67 1.80 1nyqA1 ARG 143 HG3 0.02 -0.04 0.09 -0.04 1.67 1.69 1nyqA1 ARG 143 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.10 1nyqA1 ARG 143 HD3 0.02 0.30 0.06 -0.04 3.22 3.55 1nyqA1 ASP 144 H 0.02 0.06 -0.26 -0.55 8.40 7.68 1nyqA1 ASP 144 HA 0.03 0.07 0.29 -0.75 4.63 4.26 1nyqA1 ASP 144 HB2 0.01 -0.09 0.06 -0.04 2.71 2.65 1nyqA1 ASP 144 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 1nyqA1 GLU 145 H 0.02 0.05 -0.11 -0.55 8.60 8.02 1nyqA1 GLU 145 HA 0.01 0.04 0.35 -0.75 4.29 3.93 1nyqA1 GLU 145 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1nyqA1 GLU 145 HB3 -0.00 0.03 0.00 -0.04 1.99 1.99 1nyqA1 GLU 145 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1nyqA1 GLU 145 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1nyqA1 ALA 146 H 0.07 0.46 -0.25 -0.55 8.40 8.14 1nyqA1 ALA 146 HA 0.16 -0.00 0.28 -0.75 4.34 4.03 1nyqA1 ALA 146 HB3 0.21 0.00 -0.09 -0.04 1.41 1.49 1nyqA1 LYS 147 H 0.11 0.74 0.04 -0.55 8.42 8.75 1nyqA1 LYS 147 HA 0.16 -0.01 0.25 -0.75 4.32 3.96 1nyqA1 LYS 147 HB2 0.06 0.02 0.03 -0.04 1.87 1.95 1nyqA1 LYS 147 HB3 0.05 -0.00 0.00 -0.04 1.79 1.80 1nyqA1 LYS 147 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 1nyqA1 LYS 147 HG3 0.03 -0.05 -0.08 -0.04 1.46 1.32 1nyqA1 LYS 147 HD2 0.03 -0.04 -0.21 -0.04 1.69 1.43 1nyqA1 LYS 147 HD3 0.05 0.08 -0.40 -0.04 1.68 1.37 1nyqA1 LYS 147 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1nyqA1 LYS 147 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.86 1nyqA1 GLU 148 H 0.05 0.47 -0.25 -0.55 8.60 8.31 1nyqA1 GLU 148 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 1nyqA1 GLU 148 HB2 0.01 0.15 0.12 -0.04 2.09 2.33 1nyqA1 GLU 148 HB3 -0.00 -0.03 -0.06 -0.04 1.99 1.86 1nyqA1 GLU 148 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 1nyqA1 GLU 148 HG3 0.01 -0.02 0.00 -0.04 2.34 2.30 1nyqA1 LEU 149 H 0.00 0.51 -0.11 -0.55 8.37 8.23 1nyqA1 LEU 149 HA -0.12 -0.10 0.33 -0.75 4.35 3.71 1nyqA1 LEU 149 HB2 -0.13 -0.03 0.10 -0.04 1.64 1.53 1nyqA1 LEU 149 HB3 -0.13 0.22 0.31 -0.04 1.64 2.00 1nyqA1 LEU 149 HG -1.18 -0.01 -0.34 -0.04 1.64 0.07 1nyqA1 LEU 149 HD13 -0.28 -0.02 0.02 -0.04 0.93 0.61 1nyqA1 LEU 149 HD23 -0.29 -0.04 -0.12 -0.04 0.89 0.40 1nyqA1 PHE 150 H 0.19 0.61 -0.26 -0.55 8.34 8.33 1nyqA1 PHE 150 HA 0.04 0.00 0.64 -0.75 4.62 4.54 1nyqA1 PHE 150 HB2 0.04 0.06 0.04 -0.04 3.15 3.24 1nyqA1 PHE 150 HB3 0.07 -0.09 0.09 -0.04 3.06 3.08 1nyqA1 PHE 150 HD2 0.06 0.07 -0.16 -0.04 7.28 7.21 1nyqA1 PHE 150 HE2 0.02 0.00 -0.13 -0.04 7.38 7.22 1nyqA1 PHE 150 HZ -0.02 -0.00 -0.30 -0.04 7.32 6.95 1nyqA1 SER 151 H 0.01 0.40 -0.04 -0.55 8.46 8.28 1nyqA1 SER 151 HA 0.04 0.15 0.45 -0.75 4.49 4.37 1nyqA1 SER 151 HB2 -0.00 0.19 0.13 -0.04 3.95 4.23 1nyqA1 SER 151 HB3 0.00 -0.11 0.25 -0.04 3.93 4.03 1nyqA1 ASN 152 H 0.03 0.15 0.10 -0.55 8.53 8.27 1nyqA1 ASN 152 HA 0.00 0.05 0.25 -0.75 4.76 4.31 1nyqA1 ASN 152 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 1nyqA1 ASN 152 HB3 0.05 0.03 0.08 -0.04 2.79 2.91 1nyqA1 ASN 152 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 1nyqA1 ASN 152 HD22 0.01 -0.00 0.08 -0.04 7.74 7.79 1nyqA1 ASP 153 H 0.11 0.21 -1.19 -0.55 8.40 6.99 1nyqA1 ASP 153 HA 0.05 0.18 1.06 -0.75 4.63 5.17 1nyqA1 ASP 153 HB2 0.27 0.04 -0.02 -0.04 2.71 2.96 1nyqA1 ASP 153 HB3 0.29 -0.08 0.20 -0.04 2.70 3.07 1nyqA1 GLU 154 H -0.22 0.29 -0.03 -0.55 8.60 8.10 1nyqA1 GLU 154 HA -0.12 0.15 0.41 -0.75 4.29 3.98 1nyqA1 GLU 154 HB2 -0.32 -0.01 0.04 -0.04 2.09 1.77 1nyqA1 GLU 154 HB3 -0.23 0.07 0.09 -0.04 1.99 1.88 1nyqA1 GLU 154 HG2 -1.28 -0.11 0.02 -0.04 2.34 0.92 1nyqA1 GLU 154 HG3 -0.64 -0.00 -0.01 -0.04 2.34 1.65 1nyqA1 TYR 155 H -0.34 0.08 -0.34 -0.55 8.29 7.15 1nyqA1 TYR 155 HA -0.35 0.04 0.40 -0.75 4.56 3.90 1nyqA1 TYR 155 HB2 0.29 0.20 0.06 -0.04 3.06 3.57 1nyqA1 TYR 155 HB3 0.72 -0.04 0.04 -0.04 2.98 3.66 1nyqA1 TYR 155 HD2 -0.43 0.04 -0.12 -0.04 7.15 6.60 1nyqA1 TYR 155 HE2 0.01 0.01 -0.05 -0.04 6.85 6.77 1nyqA1 LYS 156 H 0.21 0.21 -0.17 -0.55 8.42 8.11 1nyqA1 LYS 156 HA 0.06 0.04 0.45 -0.75 4.32 4.11 1nyqA1 LYS 156 HB2 0.15 0.21 0.16 -0.04 1.87 2.34 1nyqA1 LYS 156 HB3 -0.70 -0.02 0.00 -0.04 1.79 1.03 1nyqA1 LYS 156 HG2 0.32 -0.04 0.08 -0.04 1.46 1.78 1nyqA1 LYS 156 HG3 0.43 0.01 0.04 -0.04 1.46 1.90 1nyqA1 LYS 156 HD2 -0.10 -0.06 0.02 -0.04 1.69 1.51 1nyqA1 LYS 156 HD3 0.16 0.02 -0.06 -0.04 1.68 1.75 1nyqA1 LYS 156 HE2 0.48 0.05 -0.10 -0.04 2.99 3.38 1nyqA1 LYS 156 HE3 0.39 0.00 0.01 -0.04 2.99 3.36 1nyqA1 LEU 157 H 0.05 0.44 -0.12 -0.55 8.37 8.19 1nyqA1 LEU 157 HA 0.02 0.01 0.36 -0.75 4.35 3.98 1nyqA1 LEU 157 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 1nyqA1 LEU 157 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 1nyqA1 LEU 157 HG 0.07 0.19 0.13 -0.04 1.64 1.99 1nyqA1 LEU 157 HD13 -0.01 -0.04 0.05 -0.04 0.93 0.88 1nyqA1 LEU 157 HD23 0.10 -0.02 0.06 -0.04 0.89 0.99 1nyqA1 GLU 158 H -0.01 0.49 -0.12 -0.55 8.60 8.41 1nyqA1 GLU 158 HA 0.02 -0.03 0.33 -0.75 4.29 3.86 1nyqA1 GLU 158 HB2 0.13 0.13 0.15 -0.04 2.09 2.46 1nyqA1 GLU 158 HB3 0.12 -0.05 0.02 -0.04 1.99 2.04 1nyqA1 GLU 158 HG2 -0.17 0.31 0.18 -0.04 2.34 2.62 1nyqA1 GLU 158 HG3 -0.52 -0.13 -0.00 -0.04 2.34 1.65 1nyqA1 LEU 159 H 0.17 0.37 -0.30 -0.55 8.37 8.07 1nyqA1 LEU 159 HA 0.13 -0.01 0.40 -0.75 4.35 4.13 1nyqA1 LEU 159 HB2 0.09 0.09 0.23 -0.04 1.64 2.01 1nyqA1 LEU 159 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.61 1nyqA1 LEU 159 HG 0.08 -0.04 0.02 -0.04 1.64 1.66 1nyqA1 LEU 159 HD13 0.41 0.03 -0.01 -0.04 0.93 1.32 1nyqA1 LEU 159 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 1nyqA1 ILE 160 H -0.03 0.70 0.08 -0.55 8.25 8.45 1nyqA1 ILE 160 HA -0.02 -0.05 0.34 -0.75 4.18 3.70 1nyqA1 ILE 160 HB -0.12 -0.04 0.06 -0.04 1.89 1.74 1nyqA1 ILE 160 HG12 0.04 -0.10 -0.06 -0.04 1.49 1.34 1nyqA1 ILE 160 HG13 0.02 -0.00 -0.12 -0.04 1.21 1.06 1nyqA1 ILE 160 HG23 0.00 0.02 0.09 -0.04 0.93 1.00 1nyqA1 ILE 160 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1nyqA1 ASP 161 H 0.03 0.56 -0.53 -0.55 8.40 7.91 1nyqA1 ASP 161 HA 0.02 -0.18 0.30 -0.75 4.63 4.01 1nyqA1 ASP 161 HB2 0.02 0.09 -0.00 -0.04 2.71 2.78 1nyqA1 ASP 161 HB3 0.03 0.21 0.16 -0.04 2.70 3.06 1nyqA1 ALA 162 H 0.02 0.08 -0.02 -0.55 8.40 7.92 1nyqA1 ALA 162 HA 0.02 -0.05 0.44 -0.75 4.34 3.99 1nyqA1 ALA 162 HB3 0.02 0.08 0.06 -0.04 1.41 1.52 1nyqA1 ILE 163 H 0.01 0.10 0.07 -0.55 8.25 7.89 1nyqA1 ILE 163 HA 0.01 0.25 0.95 -0.75 4.18 4.64 1nyqA1 ILE 163 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 1nyqA1 ILE 163 HG12 0.01 0.05 -0.15 -0.04 1.49 1.35 1nyqA1 ILE 163 HG13 0.01 -0.10 -0.10 -0.04 1.21 0.98 1nyqA1 ILE 163 HG23 0.01 0.01 0.13 -0.04 0.93 1.04 1nyqA1 ILE 163 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 1nyqA1 PRO 164 HA 0.01 0.09 0.46 -0.51 4.44 4.49 1nyqA1 PRO 164 HB2 0.01 -0.05 0.12 -0.04 2.28 2.32 1nyqA1 PRO 164 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1nyqA1 PRO 164 HG2 0.01 0.09 0.02 -0.04 2.03 2.10 1nyqA1 PRO 164 HG3 0.01 0.02 0.00 -0.04 2.03 2.02 1nyqA1 PRO 164 HD2 0.01 0.24 -0.29 -0.04 3.68 3.60 1nyqA1 PRO 164 HD3 0.01 -0.16 -0.07 -0.04 3.65 3.38 1nyqA1 GLU 165 H 0.00 0.03 0.08 -0.55 8.60 8.17 1nyqA1 GLU 165 HA 0.01 0.31 1.05 -0.75 4.29 4.89 1nyqA1 GLU 165 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 1nyqA1 GLU 165 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 1nyqA1 GLU 165 HG2 0.00 -0.04 0.14 -0.04 2.34 2.40 1nyqA1 GLU 165 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1nyqA1 ASP 166 H 0.00 0.05 0.12 -0.55 8.40 8.03 1nyqA1 ASP 166 HA 0.01 0.16 0.78 -0.75 4.63 4.82 1nyqA1 ASP 166 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 1nyqA1 ASP 166 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 1nyqA1 GLU 167 H 0.01 0.30 0.20 -0.55 8.60 8.56 1nyqA1 GLU 167 HA 0.01 0.08 0.52 -0.75 4.29 4.14 1nyqA1 GLU 167 HB2 0.01 0.01 -0.54 -0.04 2.09 1.53 1nyqA1 GLU 167 HB3 0.01 -0.01 -0.15 -0.04 1.99 1.80 1nyqA1 GLU 167 HG2 0.01 -0.05 -0.08 -0.04 2.34 2.17 1nyqA1 GLU 167 HG3 0.01 -0.01 0.10 -0.04 2.34 2.40 1nyqA1 ASN 168 H 0.01 0.25 0.08 -0.55 8.53 8.31 1nyqA1 ASN 168 HA 0.01 0.12 0.80 -0.75 4.76 4.94 1nyqA1 ASN 168 HB2 0.01 -0.03 0.03 -0.04 2.88 2.85 1nyqA1 ASN 168 HB3 0.01 0.03 -0.06 -0.04 2.79 2.73 1nyqA1 ASN 168 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1nyqA1 ASN 168 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1nyqA1 VAL 169 H 0.02 0.17 0.09 -0.55 8.24 7.96 1nyqA1 VAL 169 HA 0.02 0.19 0.99 -0.75 4.13 4.57 1nyqA1 VAL 169 HB 0.03 0.06 -0.02 -0.04 2.12 2.14 1nyqA1 VAL 169 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 1nyqA1 VAL 169 HG23 0.04 -0.04 -0.01 -0.04 0.95 0.89 1nyqA1 THR 170 H 0.03 0.20 0.14 -0.55 8.28 8.10 1nyqA1 THR 170 HA 0.03 0.21 1.12 -0.75 4.39 5.00 1nyqA1 THR 170 HB 0.03 0.02 0.14 -0.04 4.32 4.47 1nyqA1 THR 170 HG23 0.02 -0.04 -0.18 -0.04 1.22 0.98 1nyqA1 LEU 171 H 0.02 0.45 0.40 -0.55 8.37 8.69 1nyqA1 LEU 171 HA 0.06 0.23 1.12 -0.75 4.35 5.00 1nyqA1 LEU 171 HB2 -0.01 -0.14 0.04 -0.04 1.64 1.49 1nyqA1 LEU 171 HB3 0.01 0.12 -0.02 -0.04 1.64 1.70 1nyqA1 LEU 171 HG 0.08 -0.06 -0.43 -0.04 1.64 1.19 1nyqA1 LEU 171 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.76 1nyqA1 LEU 171 HD23 0.29 0.02 -0.18 -0.04 0.89 0.98 1nyqA1 TYR 172 H 0.07 0.26 0.23 -0.55 8.29 8.30 1nyqA1 TYR 172 HA -0.20 0.17 0.82 -0.75 4.56 4.59 1nyqA1 TYR 172 HB2 -0.50 0.05 -0.01 -0.04 3.06 2.56 1nyqA1 TYR 172 HB3 -0.25 -0.09 0.10 -0.04 2.98 2.70 1nyqA1 TYR 172 HD2 -0.56 -0.04 -0.07 -0.04 7.15 6.44 1nyqA1 TYR 172 HE2 -0.17 -0.01 -0.15 -0.04 6.85 6.49 1nyqA1 SER 173 H -0.25 0.81 0.35 -0.55 8.46 8.81 1nyqA1 SER 173 HA -0.61 0.29 1.18 -0.75 4.49 4.59 1nyqA1 SER 173 HB2 -0.21 -0.02 -0.19 -0.04 3.95 3.49 1nyqA1 SER 173 HB3 -0.18 -0.01 0.07 -0.04 3.93 3.77 1nyqA1 GLN 174 H -0.51 0.61 -0.00 -0.55 8.47 8.03 1nyqA1 GLN 174 HA -0.16 0.23 0.70 -0.75 4.36 4.39 1nyqA1 GLN 174 HB2 -0.17 -0.01 -0.09 -0.04 2.15 1.83 1nyqA1 GLN 174 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 1nyqA1 GLN 174 HG2 0.06 -0.04 0.07 -0.04 2.40 2.45 1nyqA1 GLN 174 HG3 -0.02 -0.00 -0.13 -0.04 2.39 2.19 1nyqA1 GLN 174 HE21 -0.06 0.03 -0.05 -0.04 6.97 6.86 1nyqA1 GLN 174 HE22 -0.08 -0.04 -0.03 -0.04 7.69 7.50 1nyqA1 GLY 175 H -0.13 0.23 -0.37 -0.55 8.43 7.63 1nyqA1 GLY 175 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 1nyqA1 GLY 175 HA3 -0.04 0.03 0.23 -0.51 4.01 3.73 1nyqA1 ASP 176 H 0.03 0.88 0.55 -0.55 8.40 9.31 1nyqA1 ASP 176 HA -0.04 0.11 0.63 -0.75 4.63 4.57 1nyqA1 ASP 176 HB2 0.05 -0.00 0.10 -0.04 2.71 2.81 1nyqA1 ASP 176 HB3 0.12 -0.04 0.26 -0.04 2.70 3.00 1nyqA1 PHE 177 H -0.17 0.11 0.09 -0.55 8.34 7.82 1nyqA1 PHE 177 HA -0.28 0.09 0.47 -0.75 4.62 4.15 1nyqA1 PHE 177 HB2 -0.82 0.05 0.10 -0.04 3.15 2.43 1nyqA1 PHE 177 HB3 -0.42 -0.03 0.11 -0.04 3.06 2.67 1nyqA1 PHE 177 HD2 -0.09 0.01 -0.07 -0.04 7.28 7.08 1nyqA1 PHE 177 HE2 -0.10 -0.01 -0.11 -0.04 7.38 7.12 1nyqA1 PHE 177 HZ -0.07 -0.03 -0.12 -0.04 7.32 7.06 1nyqA1 THR 178 H -0.39 0.25 0.15 -0.55 8.28 7.74 1nyqA1 THR 178 HA -0.58 0.24 0.93 -0.75 4.39 4.23 1nyqA1 THR 178 HB -0.22 -0.02 0.06 -0.04 4.32 4.10 1nyqA1 THR 178 HG23 -0.13 -0.00 -0.16 -0.04 1.22 0.88 1nyqA1 ASP 179 H -0.39 0.51 0.26 -0.55 8.40 8.23 1nyqA1 ASP 179 HA 0.02 0.20 0.85 -0.75 4.63 4.94 1nyqA1 ASP 179 HB2 -0.35 0.01 -0.11 -0.04 2.71 2.22 1nyqA1 ASP 179 HB3 0.22 -0.03 0.03 -0.04 2.70 2.88 1nyqA1 LEU 180 H 0.11 0.17 0.07 -0.55 8.37 8.17 1nyqA1 LEU 180 HA 0.06 0.29 1.00 -0.75 4.35 4.95 1nyqA1 LEU 180 HB2 -0.37 -0.05 0.03 -0.04 1.64 1.21 1nyqA1 LEU 180 HB3 -0.10 -0.00 0.21 -0.04 1.64 1.71 1nyqA1 LEU 180 HG -0.02 0.12 -0.00 -0.04 1.64 1.69 1nyqA1 LEU 180 HD13 -0.43 -0.01 -0.06 -0.04 0.93 0.40 1nyqA1 LEU 180 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 1nyqA1 CYS 181 H 0.18 0.06 -0.16 -0.55 8.50 8.03 1nyqA1 CYS 181 HA 0.11 0.23 0.95 -0.75 4.58 5.11 1nyqA1 CYS 181 HB2 0.34 0.01 -0.01 -0.04 2.97 3.27 1nyqA1 CYS 181 HB3 0.46 0.00 -0.01 -0.04 2.97 3.38 1nyqA1 ARG 182 H 0.05 -0.00 0.18 -0.55 8.46 8.14 1nyqA1 ARG 182 HA 0.08 0.20 0.76 -0.75 4.34 4.62 1nyqA1 ARG 182 HB2 0.01 -0.01 0.04 -0.04 1.90 1.89 1nyqA1 ARG 182 HB3 0.02 0.01 0.07 -0.04 1.80 1.85 1nyqA1 ARG 182 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1nyqA1 ARG 182 HG3 0.04 0.06 -0.54 -0.04 1.67 1.20 1nyqA1 ARG 182 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1nyqA1 ARG 182 HD3 0.02 0.13 0.16 -0.04 3.22 3.49 1nyqA1 GLY 183 H -0.03 -0.10 0.11 -0.55 8.43 7.87 1nyqA1 GLY 183 HA2 -0.09 0.10 0.45 -0.51 4.01 3.96 1nyqA1 GLY 183 HA3 -0.29 0.02 0.28 -0.51 4.01 3.51 1nyqA1 VAL 184 H -0.08 0.09 0.08 -0.55 8.24 7.78 1nyqA1 VAL 184 HA 0.11 0.06 0.32 -0.75 4.13 3.86 1nyqA1 VAL 184 HB -0.03 -0.06 -0.01 -0.04 2.12 1.98 1nyqA1 VAL 184 HG13 0.03 -0.02 -0.35 -0.04 0.97 0.59 1nyqA1 VAL 184 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 1nyqA1 HIS 185 H 0.24 0.09 0.12 -0.55 8.41 8.31 1nyqA1 HIS 185 HA 0.08 0.19 0.93 -0.75 4.63 5.08 1nyqA1 HIS 185 HB2 0.05 -0.00 -0.01 -0.04 3.26 3.26 1nyqA1 HIS 185 HB3 0.01 -0.02 0.07 -0.04 3.20 3.22 1nyqA1 HIS 185 HD2 -0.31 -0.02 -0.08 -0.04 6.97 6.51 1nyqA1 HIS 185 HE1 0.24 -0.04 -0.20 -0.04 7.75 7.71 1nyqA1 VAL 186 H 0.10 0.06 0.10 -0.55 8.24 7.95 1nyqA1 VAL 186 HA 0.08 0.18 0.44 -0.75 4.13 4.07 1nyqA1 VAL 186 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 1nyqA1 VAL 186 HG13 0.06 -0.14 -0.20 -0.04 0.97 0.64 1nyqA1 VAL 186 HG23 0.10 0.01 0.03 -0.04 0.95 1.05 1nyqA1 PRO 187 HA 0.05 0.08 0.65 -0.51 4.44 4.71 1nyqA1 PRO 187 HB2 0.02 0.00 0.17 -0.04 2.28 2.43 1nyqA1 PRO 187 HB3 0.03 -0.13 0.10 -0.04 2.02 1.97 1nyqA1 PRO 187 HG2 0.04 0.03 -0.04 -0.04 2.03 2.01 1nyqA1 PRO 187 HG3 0.02 0.29 0.09 -0.04 2.03 2.40 1nyqA1 PRO 187 HD2 0.07 0.05 0.28 -0.04 3.68 4.05 1nyqA1 PRO 187 HD3 0.05 0.47 0.39 -0.04 3.65 4.52 1nyqA1 SER 188 H 0.05 0.13 -0.68 -0.55 8.46 7.42 1nyqA1 SER 188 HA 0.03 0.07 0.34 -0.75 4.49 4.17 1nyqA1 SER 188 HB2 0.03 0.40 0.31 -0.04 3.95 4.64 1nyqA1 SER 188 HB3 0.04 -0.04 -0.12 -0.04 3.93 3.76 1nyqA1 THR 189 H 0.02 0.32 0.12 -0.55 8.28 8.19 1nyqA1 THR 189 HA 0.02 0.11 0.59 -0.75 4.39 4.35 1nyqA1 THR 189 HB -0.02 0.05 0.17 -0.04 4.32 4.47 1nyqA1 THR 189 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 1nyqA1 ALA 190 H 0.03 0.05 -0.39 -0.55 8.40 7.55 1nyqA1 ALA 190 HA 0.04 0.23 0.57 -0.75 4.34 4.43 1nyqA1 ALA 190 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1nyqA1 LYS 191 H 0.06 0.20 -0.44 -0.55 8.42 7.68 1nyqA1 LYS 191 HA 0.10 0.15 0.55 -0.75 4.32 4.37 1nyqA1 LYS 191 HB2 0.10 0.10 0.03 -0.04 1.87 2.06 1nyqA1 LYS 191 HB3 0.18 -0.03 0.12 -0.04 1.79 2.02 1nyqA1 LYS 191 HG2 0.07 0.04 -0.08 -0.04 1.46 1.45 1nyqA1 LYS 191 HG3 0.06 -0.09 -0.11 -0.04 1.46 1.27 1nyqA1 LYS 191 HD2 0.06 -0.04 -0.08 -0.04 1.69 1.59 1nyqA1 LYS 191 HD3 0.11 -0.08 0.01 -0.04 1.68 1.69 1nyqA1 LYS 191 HE2 0.03 -0.01 -0.14 -0.04 2.99 2.83 1nyqA1 LYS 191 HE3 0.02 0.28 -0.16 -0.04 2.99 3.09 1nyqA1 ILE 192 H 0.06 0.26 -0.76 -0.55 8.25 7.27 1nyqA1 ILE 192 HA 0.06 0.10 0.76 -0.75 4.18 4.35 1nyqA1 ILE 192 HB 0.02 0.22 0.16 -0.04 1.89 2.25 1nyqA1 ILE 192 HG12 -0.06 0.03 -0.18 -0.04 1.49 1.23 1nyqA1 ILE 192 HG13 0.01 -0.12 -0.24 -0.04 1.21 0.82 1nyqA1 ILE 192 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 1nyqA1 ILE 192 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 1nyqA1 LYS 193 H 0.12 0.14 -0.05 -0.55 8.42 8.08 1nyqA1 LYS 193 HA 0.12 0.27 0.99 -0.75 4.32 4.95 1nyqA1 LYS 193 HB2 0.07 -0.02 0.00 -0.04 1.87 1.88 1nyqA1 LYS 193 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 1nyqA1 LYS 193 HG2 0.07 0.09 -0.26 -0.04 1.46 1.32 1nyqA1 LYS 193 HG3 0.08 0.04 -0.35 -0.04 1.46 1.20 1nyqA1 LYS 193 HD2 0.05 0.09 -0.02 -0.04 1.69 1.76 1nyqA1 LYS 193 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.59 1nyqA1 LYS 193 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 1nyqA1 LYS 193 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 1nyqA1 GLU 194 H 0.08 0.18 0.08 -0.55 8.60 8.39 1nyqA1 GLU 194 HA -0.10 0.25 0.97 -0.75 4.29 4.66 1nyqA1 GLU 194 HB2 0.09 0.33 0.01 -0.04 2.09 2.48 1nyqA1 GLU 194 HB3 0.08 -0.06 -0.09 -0.04 1.99 1.87 1nyqA1 GLU 194 HG2 0.05 0.05 -0.15 -0.04 2.34 2.25 1nyqA1 GLU 194 HG3 0.06 -0.20 -0.26 -0.04 2.34 1.90 1nyqA1 PHE 195 H -0.54 0.43 0.09 -0.55 8.34 7.76 1nyqA1 PHE 195 HA 0.05 0.08 0.87 -0.75 4.62 4.87 1nyqA1 PHE 195 HB2 0.10 0.11 0.04 -0.04 3.15 3.36 1nyqA1 PHE 195 HB3 -0.01 -0.05 -0.26 -0.04 3.06 2.70 1nyqA1 PHE 195 HD2 0.02 -0.09 -0.50 -0.04 7.28 6.68 1nyqA1 PHE 195 HE2 0.01 0.09 -0.17 -0.04 7.38 7.27 1nyqA1 PHE 195 HZ 0.01 0.05 -0.22 -0.04 7.32 7.12 1nyqA1 LYS 196 H 0.23 0.71 0.31 -0.55 8.42 9.12 1nyqA1 LYS 196 HA 0.07 0.07 0.61 -0.75 4.32 4.32 1nyqA1 LYS 196 HB2 0.01 0.07 -0.22 -0.04 1.87 1.70 1nyqA1 LYS 196 HB3 0.06 -0.04 -0.10 -0.04 1.79 1.67 1nyqA1 LYS 196 HG2 0.02 -0.01 -0.21 -0.04 1.46 1.21 1nyqA1 LYS 196 HG3 -0.02 0.07 -0.05 -0.04 1.46 1.42 1nyqA1 LYS 196 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1nyqA1 LYS 196 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1nyqA1 LYS 196 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.93 1nyqA1 LYS 196 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.93 1nyqA1 LEU 197 H -0.06 0.17 0.13 -0.55 8.37 8.06 1nyqA1 LEU 197 HA -0.27 0.12 0.83 -0.75 4.35 4.27 1nyqA1 LEU 197 HB2 -0.51 -0.03 0.15 -0.04 1.64 1.20 1nyqA1 LEU 197 HB3 -1.43 0.03 -0.06 -0.04 1.64 0.13 1nyqA1 LEU 197 HG 0.07 -0.02 -0.10 -0.04 1.64 1.55 1nyqA1 LEU 197 HD13 0.17 -0.00 -0.09 -0.04 0.93 0.97 1nyqA1 LEU 197 HD23 0.03 0.02 -0.17 -0.04 0.89 0.72 1nyqA1 LEU 198 H -0.27 0.74 0.44 -0.55 8.37 8.74 1nyqA1 LEU 198 HA -0.05 0.16 0.82 -0.75 4.35 4.52 1nyqA1 LEU 198 HB2 0.01 -0.09 0.05 -0.04 1.64 1.57 1nyqA1 LEU 198 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 1nyqA1 LEU 198 HG -0.09 0.01 -0.04 -0.04 1.64 1.47 1nyqA1 LEU 198 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 1nyqA1 LEU 198 HD23 0.02 -0.00 -0.27 -0.04 0.89 0.60 1nyqA1 SER 199 H 0.13 0.20 0.27 -0.55 8.46 8.52 1nyqA1 SER 199 HA 0.36 0.20 0.95 -0.75 4.49 5.25 1nyqA1 SER 199 HB2 0.10 0.01 -0.04 -0.04 3.95 3.97 1nyqA1 SER 199 HB3 0.07 0.10 -0.04 -0.04 3.93 4.02 1nyqA1 THR 200 H 0.16 0.21 0.15 -0.55 8.28 8.25 1nyqA1 THR 200 HA 0.22 0.23 1.12 -0.75 4.39 5.21 1nyqA1 THR 200 HB 0.04 0.20 0.13 -0.04 4.32 4.65 1nyqA1 THR 200 HG23 0.12 -0.01 -0.26 -0.04 1.22 1.02 1nyqA1 ALA 201 H 0.14 0.31 0.08 -0.55 8.40 8.38 1nyqA1 ALA 201 HA 0.03 0.17 0.81 -0.75 4.34 4.60 1nyqA1 ALA 201 HB3 0.11 -0.02 0.06 -0.04 1.41 1.51 1nyqA1 GLY 202 H -0.03 0.40 0.25 -0.55 8.43 8.50 1nyqA1 GLY 202 HA2 -0.04 0.09 0.72 -0.51 4.01 4.26 1nyqA1 GLY 202 HA3 -0.03 0.03 0.27 -0.51 4.01 3.77 1nyqA1 ALA 203 H -0.08 0.75 0.28 -0.55 8.40 8.81 1nyqA1 ALA 203 HA -0.33 0.01 0.41 -0.75 4.34 3.68 1nyqA1 ALA 203 HB3 -0.24 0.03 0.02 -0.04 1.41 1.18 1nyqA1 TYR 204 H -0.86 0.07 0.07 -0.55 8.29 7.03 1nyqA1 TYR 204 HA 0.07 0.34 0.79 -0.75 4.56 5.01 1nyqA1 TYR 204 HB2 0.10 -0.05 0.01 -0.04 3.06 3.08 1nyqA1 TYR 204 HB3 0.05 0.13 -0.15 -0.04 2.98 2.98 1nyqA1 TYR 204 HD2 0.03 0.07 -0.32 -0.04 7.15 6.89 1nyqA1 TYR 204 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.71 1nyqA1 TRP 205 H 0.45 0.16 0.14 -0.55 7.97 8.17 1nyqA1 TRP 205 HA 0.06 0.11 0.53 -0.75 4.62 4.56 1nyqA1 TRP 205 HB2 0.07 0.04 0.13 -0.04 3.23 3.43 1nyqA1 TRP 205 HB3 0.08 -0.03 0.13 -0.04 3.23 3.37 1nyqA1 TRP 205 HD1 0.04 -0.01 -0.28 -0.04 7.22 6.93 1nyqA1 TRP 205 HE1 0.05 0.06 -0.03 -0.04 10.20 10.24 1nyqA1 TRP 205 HE3 -0.25 0.01 -0.02 -0.04 7.59 7.29 1nyqA1 TRP 205 HZ2 0.07 0.07 -0.02 -0.04 7.44 7.52 1nyqA1 TRP 205 HZ3 -0.17 0.02 -0.00 -0.04 7.13 6.94 1nyqA1 TRP 205 HH2 0.15 0.18 0.05 -0.04 7.19 7.53 1nyqA1 ARG 206 H -0.78 0.15 0.13 -0.55 8.46 7.41 1nyqA1 ARG 206 HA -0.20 0.05 0.34 -0.75 4.34 3.77 1nyqA1 ARG 206 HB2 0.43 -0.03 -0.28 -0.04 1.90 1.98 1nyqA1 ARG 206 HB3 0.10 0.06 -0.01 -0.04 1.80 1.91 1nyqA1 ARG 206 HG2 -0.12 0.02 0.08 -0.04 1.67 1.61 1nyqA1 ARG 206 HG3 0.23 -0.03 0.00 -0.04 1.67 1.83 1nyqA1 ARG 206 HD2 0.09 0.02 0.01 -0.04 3.22 3.30 1nyqA1 ARG 206 HD3 0.13 0.04 0.01 -0.04 3.22 3.35 1nyqA1 GLY 207 H 0.29 0.39 -0.52 -0.55 8.43 8.05 1nyqA1 GLY 207 HA2 0.60 -0.04 0.19 -0.51 4.01 4.25 1nyqA1 GLY 207 HA3 0.13 0.22 0.91 -0.51 4.01 4.75 1nyqA1 ASP 208 H -0.39 0.31 0.06 -0.55 8.40 7.83 1nyqA1 ASP 208 HA -0.29 0.15 0.74 -0.75 4.63 4.48 1nyqA1 ASP 208 HB2 -0.09 0.13 -0.04 -0.04 2.71 2.67 1nyqA1 ASP 208 HB3 -0.08 0.05 0.08 -0.04 2.70 2.71 1nyqA1 SER 209 H -0.45 0.22 0.06 -0.55 8.46 7.74 1nyqA1 SER 209 HA -0.80 0.03 0.23 -0.75 4.49 3.20 1nyqA1 SER 209 HB2 -0.12 0.01 0.08 -0.04 3.95 3.88 1nyqA1 SER 209 HB3 -0.01 0.05 0.09 -0.04 3.93 4.03 1nyqA1 ASN 210 H -0.23 -0.06 -0.79 -0.55 8.53 6.89 1nyqA1 ASN 210 HA -0.05 0.10 0.50 -0.75 4.76 4.55 1nyqA1 ASN 210 HB2 -0.09 -0.06 0.04 -0.04 2.88 2.73 1nyqA1 ASN 210 HB3 -0.06 -0.06 0.10 -0.04 2.79 2.72 1nyqA1 ASN 210 HD21 -0.03 0.00 -0.03 -0.04 7.03 6.93 1nyqA1 ASN 210 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.62 1nyqA1 ASN 211 H -0.04 0.05 0.09 -0.55 8.53 8.08 1nyqA1 ASN 211 HA 0.03 0.02 0.25 -0.75 4.76 4.31 1nyqA1 ASN 211 HB2 0.13 0.07 0.21 -0.04 2.88 3.25 1nyqA1 ASN 211 HB3 0.23 -0.03 0.19 -0.04 2.79 3.13 1nyqA1 ASN 211 HD21 -0.16 0.04 0.04 -0.04 7.03 6.91 1nyqA1 ASN 211 HD22 0.15 -0.03 0.10 -0.04 7.74 7.93 1nyqA1 LYS 212 H 0.14 0.02 0.16 -0.55 8.42 8.19 1nyqA1 LYS 212 HA 0.10 0.13 0.48 -0.75 4.32 4.28 1nyqA1 LYS 212 HB2 0.13 0.01 0.11 -0.04 1.87 2.08 1nyqA1 LYS 212 HB3 0.24 -0.06 0.07 -0.04 1.79 1.99 1nyqA1 LYS 212 HG2 0.19 0.01 -0.09 -0.04 1.46 1.53 1nyqA1 LYS 212 HG3 0.12 0.09 -0.30 -0.04 1.46 1.33 1nyqA1 LYS 212 HD2 0.07 -0.06 0.10 -0.04 1.69 1.76 1nyqA1 LYS 212 HD3 0.08 -0.02 0.03 -0.04 1.68 1.73 1nyqA1 LYS 212 HE2 0.08 0.01 -0.03 -0.04 2.99 3.01 1nyqA1 LYS 212 HE3 0.06 0.09 0.04 -0.04 2.99 3.14 1nyqA1 MET 213 H 0.09 0.15 0.12 -0.55 8.47 8.28 1nyqA1 MET 213 HA 0.10 0.07 0.49 -0.75 4.52 4.43 1nyqA1 MET 213 HB2 0.06 0.04 0.05 -0.04 2.15 2.27 1nyqA1 MET 213 HB3 0.05 0.00 0.17 -0.04 2.03 2.21 1nyqA1 MET 213 HG2 0.01 0.01 -0.35 -0.04 2.63 2.26 1nyqA1 MET 213 HG3 0.02 -0.03 -0.12 -0.04 2.56 2.38 1nyqA1 MET 213 HE3 0.01 0.00 -0.06 -0.04 2.10 2.01 1nyqA1 LEU 214 H 0.06 0.51 0.24 -0.55 8.37 8.63 1nyqA1 LEU 214 HA 0.04 0.13 0.66 -0.75 4.35 4.42 1nyqA1 LEU 214 HB2 0.01 0.24 0.23 -0.04 1.64 2.08 1nyqA1 LEU 214 HB3 -0.04 -0.19 -0.06 -0.04 1.64 1.30 1nyqA1 LEU 214 HG -0.11 0.20 -0.08 -0.04 1.64 1.61 1nyqA1 LEU 214 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1nyqA1 LEU 214 HD23 0.04 -0.06 -0.12 -0.04 0.89 0.71 1nyqA1 GLN 215 H 0.03 0.17 0.04 -0.55 8.47 8.16 1nyqA1 GLN 215 HA -0.01 0.12 0.66 -0.75 4.36 4.38 1nyqA1 GLN 215 HB2 0.06 -0.11 0.15 -0.04 2.15 2.21 1nyqA1 GLN 215 HB3 0.04 0.11 0.01 -0.04 2.02 2.14 1nyqA1 GLN 215 HG2 0.00 0.03 -0.01 -0.04 2.40 2.38 1nyqA1 GLN 215 HG3 0.01 0.06 0.02 -0.04 2.39 2.44 1nyqA1 GLN 215 HE21 -0.10 0.49 0.14 -0.04 6.97 7.46 1nyqA1 GLN 215 HE22 -0.03 -0.28 0.08 -0.04 7.69 7.43 1nyqA1 ARG 216 H -0.05 0.19 -0.00 -0.55 8.46 8.04 1nyqA1 ARG 216 HA -0.20 0.12 0.35 -0.75 4.34 3.85 1nyqA1 ARG 216 HB2 -0.18 0.07 -0.12 -0.04 1.90 1.64 1nyqA1 ARG 216 HB3 -0.14 -0.09 -0.16 -0.04 1.80 1.37 1nyqA1 ARG 216 HG2 -0.61 -0.02 -0.28 -0.04 1.67 0.72 1nyqA1 ARG 216 HG3 -0.27 -0.04 -0.20 -0.04 1.67 1.12 1nyqA1 ARG 216 HD2 -0.29 -0.01 -0.16 -0.04 3.22 2.72 1nyqA1 ARG 216 HD3 -1.16 0.02 -0.16 -0.04 3.22 1.88 1nyqA1 ILE 217 H -0.24 0.12 0.11 -0.55 8.25 7.69 1nyqA1 ILE 217 HA 0.06 0.24 1.13 -0.75 4.18 4.86 1nyqA1 ILE 217 HB 0.01 0.01 0.09 -0.04 1.89 1.97 1nyqA1 ILE 217 HG12 0.27 0.04 -0.05 -0.04 1.49 1.71 1nyqA1 ILE 217 HG13 0.17 0.06 -0.34 -0.04 1.21 1.06 1nyqA1 ILE 217 HG23 0.13 0.01 -0.27 -0.04 0.93 0.75 1nyqA1 ILE 217 HD13 0.42 -0.02 -0.13 -0.04 0.88 1.11 1nyqA1 TYR 218 H 0.14 0.64 0.29 -0.55 8.29 8.81 1nyqA1 TYR 218 HA -0.12 0.22 0.92 -0.75 4.56 4.83 1nyqA1 TYR 218 HB2 -0.04 -0.14 0.22 -0.04 3.06 3.06 1nyqA1 TYR 218 HB3 -0.10 0.09 0.02 -0.04 2.98 2.95 1nyqA1 TYR 218 HD2 -0.06 0.04 -0.14 -0.04 7.15 6.95 1nyqA1 TYR 218 HE2 -0.14 -0.00 -0.14 -0.04 6.85 6.52 1nyqA1 GLY 219 H -0.53 0.99 0.56 -0.55 8.43 8.91 1nyqA1 GLY 219 HA2 -0.28 0.05 0.98 -0.51 4.01 4.25 1nyqA1 GLY 219 HA3 -0.64 0.00 0.36 -0.51 4.01 3.22 1nyqA1 THR 220 H -0.12 0.64 0.42 -0.55 8.28 8.66 1nyqA1 THR 220 HA -0.19 0.03 0.79 -0.75 4.39 4.26 1nyqA1 THR 220 HB -0.10 0.27 0.04 -0.04 4.32 4.48 1nyqA1 THR 220 HG23 0.08 -0.02 -0.13 -0.04 1.22 1.11 1nyqA1 ALA 221 H -0.25 0.31 0.14 -0.55 8.40 8.06 1nyqA1 ALA 221 HA 0.10 0.14 0.84 -0.75 4.34 4.66 1nyqA1 ALA 221 HB3 0.04 0.02 -0.16 -0.04 1.41 1.26 1nyqA1 PHE 222 H 0.07 1.07 0.35 -0.55 8.34 9.28 1nyqA1 PHE 222 HA -0.14 0.14 0.79 -0.75 4.62 4.65 1nyqA1 PHE 222 HB2 -0.02 0.05 -0.13 -0.04 3.15 3.01 1nyqA1 PHE 222 HB3 0.01 -0.23 -0.01 -0.04 3.06 2.79 1nyqA1 PHE 222 HD2 -0.04 -0.08 -0.14 -0.04 7.28 6.99 1nyqA1 PHE 222 HE2 -0.36 0.01 -0.06 -0.04 7.38 6.93 1nyqA1 PHE 222 HZ -0.48 0.02 -0.02 -0.04 7.32 6.80 1nyqA1 PHE 223 H 0.24 0.09 0.14 -0.55 8.34 8.27 1nyqA1 PHE 223 HA 0.08 0.21 0.63 -0.75 4.62 4.79 1nyqA1 PHE 223 HB2 0.09 -0.09 0.12 -0.04 3.15 3.22 1nyqA1 PHE 223 HB3 0.06 0.07 -0.01 -0.04 3.06 3.13 1nyqA1 PHE 223 HD2 0.04 0.01 0.05 -0.04 7.28 7.34 1nyqA1 PHE 223 HE2 0.01 -0.01 -0.28 -0.04 7.38 7.05 1nyqA1 PHE 223 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 1nyqA1 ASP 224 H 0.27 0.00 -0.00 -0.55 8.40 8.12 1nyqA1 ASP 224 HA 0.11 0.23 0.86 -0.75 4.63 5.07 1nyqA1 ASP 224 HB2 0.11 0.14 0.00 -0.04 2.71 2.92 1nyqA1 ASP 224 HB3 0.10 -0.04 0.15 -0.04 2.70 2.86 1nyqA1 LYS 225 H 0.06 0.29 0.12 -0.55 8.42 8.33 1nyqA1 LYS 225 HA 0.03 0.10 0.28 -0.75 4.32 3.98 1nyqA1 LYS 225 HB2 0.02 0.09 0.11 -0.04 1.87 2.05 1nyqA1 LYS 225 HB3 0.01 -0.03 0.07 -0.04 1.79 1.81 1nyqA1 LYS 225 HG2 -0.00 -0.03 -0.12 -0.04 1.46 1.27 1nyqA1 LYS 225 HG3 -0.00 0.02 0.05 -0.04 1.46 1.50 1nyqA1 LYS 225 HD2 0.00 0.04 0.00 -0.04 1.69 1.70 1nyqA1 LYS 225 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1nyqA1 LYS 225 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1nyqA1 LYS 225 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1nyqA1 LYS 226 H 0.01 0.04 -0.43 -0.55 8.42 7.48 1nyqA1 LYS 226 HA -0.03 0.11 0.39 -0.75 4.32 4.03 1nyqA1 LYS 226 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1nyqA1 LYS 226 HB3 -0.04 0.05 -0.01 -0.04 1.79 1.75 1nyqA1 LYS 226 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1nyqA1 LYS 226 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1nyqA1 LYS 226 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.61 1nyqA1 LYS 226 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.66 1nyqA1 LYS 226 HE2 -0.00 0.05 -0.00 -0.04 2.99 2.99 1nyqA1 LYS 226 HE3 0.00 -0.02 0.01 -0.04 2.99 2.93 1nyqA1 GLU 227 H -0.08 0.09 -0.02 -0.55 8.60 8.05 1nyqA1 GLU 227 HA -0.21 0.05 0.34 -0.75 4.29 3.71 1nyqA1 GLU 227 HB2 -0.21 -0.02 0.09 -0.04 2.09 1.90 1nyqA1 GLU 227 HB3 -0.61 0.05 0.05 -0.04 1.99 1.43 1nyqA1 GLU 227 HG2 -0.10 0.06 0.05 -0.04 2.34 2.31 1nyqA1 GLU 227 HG3 -0.06 -0.07 0.07 -0.04 2.34 2.25 1nyqA1 LEU 228 H -0.15 0.26 -0.92 -0.55 8.37 7.01 1nyqA1 LEU 228 HA -0.22 0.05 0.35 -0.75 4.35 3.79 1nyqA1 LEU 228 HB2 0.11 -0.02 -0.09 -0.04 1.64 1.60 1nyqA1 LEU 228 HB3 0.01 0.18 0.11 -0.04 1.64 1.89 1nyqA1 LEU 228 HG 0.10 -0.04 -0.29 -0.04 1.64 1.38 1nyqA1 LEU 228 HD13 0.35 0.01 -0.28 -0.04 0.93 0.97 1nyqA1 LEU 228 HD23 0.03 0.00 -0.18 -0.04 0.89 0.69 1nyqA1 LYS 229 H -0.04 0.46 0.13 -0.55 8.42 8.41 1nyqA1 LYS 229 HA -0.01 0.02 0.35 -0.75 4.32 3.93 1nyqA1 LYS 229 HB2 -0.03 0.12 0.26 -0.04 1.87 2.18 1nyqA1 LYS 229 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.68 1nyqA1 LYS 229 HG2 -0.01 0.04 0.10 -0.04 1.46 1.54 1nyqA1 LYS 229 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1nyqA1 LYS 229 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1nyqA1 LYS 229 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1nyqA1 LYS 229 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1nyqA1 LYS 229 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1nyqA1 ALA 230 H -0.07 0.51 -0.15 -0.55 8.40 8.15 1nyqA1 ALA 230 HA -0.04 0.01 0.33 -0.75 4.34 3.88 1nyqA1 ALA 230 HB3 -0.09 0.01 -0.01 -0.04 1.41 1.29 1nyqA1 HIS 231 H -0.08 0.50 -0.33 -0.55 8.41 7.95 1nyqA1 HIS 231 HA -0.06 -0.03 0.43 -0.75 4.63 4.23 1nyqA1 HIS 231 HB2 -0.38 0.16 0.23 -0.04 3.26 3.23 1nyqA1 HIS 231 HB3 -0.02 0.11 0.20 -0.04 3.20 3.45 1nyqA1 HIS 231 HD2 0.15 -0.02 -0.17 -0.04 6.97 6.88 1nyqA1 HIS 231 HE1 0.13 -0.03 -0.00 -0.04 7.75 7.80 1nyqA1 LEU 232 H 0.07 0.70 -0.01 -0.55 8.37 8.58 1nyqA1 LEU 232 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1nyqA1 LEU 232 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 1nyqA1 LEU 232 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 1nyqA1 LEU 232 HG 0.08 -0.03 -0.14 -0.04 1.64 1.50 1nyqA1 LEU 232 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1nyqA1 LEU 232 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.90 1nyqA1 GLN 233 H -0.03 0.62 -0.19 -0.55 8.47 8.33 1nyqA1 GLN 233 HA -0.03 0.01 0.46 -0.75 4.36 4.05 1nyqA1 GLN 233 HB2 -0.04 0.09 0.12 -0.04 2.15 2.28 1nyqA1 GLN 233 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.94 1nyqA1 GLN 233 HG2 -0.02 -0.05 -0.02 -0.04 2.40 2.27 1nyqA1 GLN 233 HG3 -0.03 0.29 -0.15 -0.04 2.39 2.46 1nyqA1 GLN 233 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1nyqA1 GLN 233 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.60 1nyqA1 MET 234 H -0.08 0.61 -0.03 -0.55 8.47 8.42 1nyqA1 MET 234 HA -0.07 -0.02 0.39 -0.75 4.52 4.07 1nyqA1 MET 234 HB2 -0.08 -0.01 0.16 -0.04 2.15 2.18 1nyqA1 MET 234 HB3 -0.19 0.23 0.26 -0.04 2.03 2.29 1nyqA1 MET 234 HG2 -0.07 -0.04 0.06 -0.04 2.63 2.53 1nyqA1 MET 234 HG3 -0.07 -0.05 0.01 -0.04 2.56 2.41 1nyqA1 MET 234 HE3 -0.05 -0.01 -0.05 -0.04 2.10 1.95 1nyqA1 LEU 235 H -0.15 0.44 -0.26 -0.55 8.37 7.86 1nyqA1 LEU 235 HA -0.10 0.09 0.54 -0.75 4.35 4.12 1nyqA1 LEU 235 HB2 -0.10 0.07 0.08 -0.04 1.64 1.66 1nyqA1 LEU 235 HB3 -0.06 -0.06 0.03 -0.04 1.64 1.51 1nyqA1 LEU 235 HG -0.35 0.03 -0.05 -0.04 1.64 1.23 1nyqA1 LEU 235 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1nyqA1 LEU 235 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.75 1nyqA1 GLU 236 H -0.05 0.45 -0.35 -0.55 8.60 8.10 1nyqA1 GLU 236 HA -0.03 0.04 0.62 -0.75 4.29 4.16 1nyqA1 GLU 236 HB2 -0.03 0.19 0.23 -0.04 2.09 2.44 1nyqA1 GLU 236 HB3 -0.03 -0.01 0.00 -0.04 1.99 1.91 1nyqA1 GLU 236 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1nyqA1 GLU 236 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.28 1nyqA1 GLU 237 H -0.05 0.56 0.06 -0.55 8.60 8.63 1nyqA1 GLU 237 HA -0.04 0.02 0.38 -0.75 4.29 3.90 1nyqA1 GLU 237 HB2 -0.05 0.11 0.13 -0.04 2.09 2.24 1nyqA1 GLU 237 HB3 -0.04 -0.00 0.05 -0.04 1.99 1.96 1nyqA1 GLU 237 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 1nyqA1 GLU 237 HG3 -0.04 0.12 0.06 -0.04 2.34 2.45 1nyqA1 ARG 238 H -0.05 0.36 -0.40 -0.55 8.46 7.81 1nyqA1 ARG 238 HA -0.05 0.04 0.38 -0.75 4.34 3.96 1nyqA1 ARG 238 HB2 -0.06 0.03 0.13 -0.04 1.90 1.96 1nyqA1 ARG 238 HB3 -0.05 -0.03 -0.09 -0.04 1.80 1.59 1nyqA1 ARG 238 HG2 -0.05 0.06 0.10 -0.04 1.67 1.75 1nyqA1 ARG 238 HG3 -0.06 0.01 0.06 -0.04 1.67 1.65 1nyqA1 ARG 238 HD2 -0.07 -0.08 -0.04 -0.04 3.22 2.99 1nyqA1 ARG 238 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 1nyqA1 LYS 239 H -0.04 0.46 -0.15 -0.55 8.42 8.14 1nyqA1 LYS 239 HA -0.03 -0.09 0.33 -0.75 4.32 3.77 1nyqA1 LYS 239 HB2 -0.03 0.14 0.14 -0.04 1.87 2.08 1nyqA1 LYS 239 HB3 -0.03 -0.11 0.11 -0.04 1.79 1.72 1nyqA1 LYS 239 HG2 -0.03 -0.11 0.10 -0.04 1.46 1.38 1nyqA1 LYS 239 HG3 -0.03 0.53 0.26 -0.04 1.46 2.17 1nyqA1 LYS 239 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 1nyqA1 LYS 239 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.59 1nyqA1 LYS 239 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1nyqA1 LYS 239 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 1nyqA1 GLU 240 H -0.04 0.39 -0.80 -0.55 8.60 7.61 1nyqA1 GLU 240 HA -0.04 0.05 0.73 -0.75 4.29 4.27 1nyqA1 GLU 240 HB2 -0.04 0.20 0.17 -0.04 2.09 2.38 1nyqA1 GLU 240 HB3 -0.04 -0.01 -0.03 -0.04 1.99 1.88 1nyqA1 GLU 240 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.25 1nyqA1 GLU 240 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 1nyqA1 ARG 241 H -0.05 0.46 0.09 -0.55 8.46 8.41 1nyqA1 ARG 241 HA -0.06 0.12 0.60 -0.75 4.34 4.24 1nyqA1 ARG 241 HB2 -0.07 -0.05 0.08 -0.04 1.90 1.83 1nyqA1 ARG 241 HB3 -0.09 0.06 0.26 -0.04 1.80 1.99 1nyqA1 ARG 241 HG2 -0.07 -0.00 0.07 -0.04 1.67 1.63 1nyqA1 ARG 241 HG3 -0.05 0.06 0.13 -0.04 1.67 1.77 1nyqA1 ARG 241 HD2 -0.06 -0.04 -0.01 -0.04 3.22 3.07 1nyqA1 ARG 241 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.11 1nyqA1 ASP 242 H -0.03 0.23 -0.68 -0.55 8.40 7.37 1nyqA1 ASP 242 HA 0.03 -0.03 0.41 -0.75 4.63 4.29 1nyqA1 ASP 242 HB2 -0.02 0.12 0.05 -0.04 2.71 2.83 1nyqA1 ASP 242 HB3 -0.04 0.08 0.12 -0.04 2.70 2.82 1nyqA1 HIS 243 H 0.25 0.14 0.24 -0.55 8.41 8.50 1nyqA1 HIS 243 HA -0.01 0.14 0.21 -0.75 4.63 4.22 1nyqA1 HIS 243 HB2 0.03 0.03 0.12 -0.04 3.26 3.40 1nyqA1 HIS 243 HB3 -0.04 0.18 0.25 -0.04 3.20 3.55 1nyqA1 HIS 243 HD2 -0.10 -0.03 -0.18 -0.04 6.97 6.62 1nyqA1 HIS 243 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 1nyqA1 ARG 244 H -0.27 0.02 -0.56 -0.55 8.46 7.10 1nyqA1 ARG 244 HA -0.24 0.09 0.49 -0.75 4.34 3.92 1nyqA1 ARG 244 HB2 -0.19 0.01 0.03 -0.04 1.90 1.72 1nyqA1 ARG 244 HB3 -0.16 0.02 0.01 -0.04 1.80 1.63 1nyqA1 ARG 244 HG2 -0.18 -0.04 -0.02 -0.04 1.67 1.39 1nyqA1 ARG 244 HG3 -0.78 0.01 -0.11 -0.04 1.67 0.75 1nyqA1 ARG 244 HD2 -0.09 0.01 0.01 -0.04 3.22 3.11 1nyqA1 ARG 244 HD3 -0.07 -0.04 -0.04 -0.04 3.22 3.03 1nyqA1 LYS 245 H -0.09 0.53 -0.11 -0.55 8.42 8.20 1nyqA1 LYS 245 HA -0.09 0.04 0.59 -0.75 4.32 4.10 1nyqA1 LYS 245 HB2 -0.06 -0.01 0.15 -0.04 1.87 1.90 1nyqA1 LYS 245 HB3 -0.06 0.18 0.15 -0.04 1.79 2.02 1nyqA1 LYS 245 HG2 -0.05 -0.00 -0.05 -0.04 1.46 1.31 1nyqA1 LYS 245 HG3 -0.06 -0.09 0.07 -0.04 1.46 1.35 1nyqA1 LYS 245 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.57 1nyqA1 LYS 245 HD3 -0.04 -0.01 0.06 -0.04 1.68 1.65 1nyqA1 LYS 245 HE2 -0.04 -0.09 0.12 -0.04 2.99 2.94 1nyqA1 LYS 245 HE3 -0.04 0.22 0.21 -0.04 2.99 3.34 1nyqA1 ILE 246 H -0.05 0.44 -0.06 -0.55 8.25 8.03 1nyqA1 ILE 246 HA -0.05 0.05 0.28 -0.75 4.18 3.71 1nyqA1 ILE 246 HB 0.00 -0.04 -0.15 -0.04 1.89 1.66 1nyqA1 ILE 246 HG12 -0.05 0.00 -0.02 -0.04 1.49 1.37 1nyqA1 ILE 246 HG13 -0.04 0.07 -0.17 -0.04 1.21 1.02 1nyqA1 ILE 246 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.68 1nyqA1 ILE 246 HD13 -0.09 0.07 -0.22 -0.04 0.88 0.59 1nyqA1 GLY 247 H -0.06 0.30 -0.70 -0.55 8.43 7.42 1nyqA1 GLY 247 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1nyqA1 GLY 247 HA3 -0.28 0.05 0.26 -0.51 4.01 3.53 1nyqA1 LYS 248 H -0.27 0.37 -0.06 -0.55 8.42 7.91 1nyqA1 LYS 248 HA -0.26 -0.02 0.40 -0.75 4.32 3.69 1nyqA1 LYS 248 HB2 -0.20 0.02 0.22 -0.04 1.87 1.87 1nyqA1 LYS 248 HB3 -0.13 0.06 0.18 -0.04 1.79 1.86 1nyqA1 LYS 248 HG2 -0.10 0.02 -0.05 -0.04 1.46 1.28 1nyqA1 LYS 248 HG3 -0.14 -0.07 0.08 -0.04 1.46 1.28 1nyqA1 LYS 248 HD2 -0.07 -0.05 0.02 -0.04 1.69 1.54 1nyqA1 LYS 248 HD3 -0.10 -0.03 0.05 -0.04 1.68 1.56 1nyqA1 LYS 248 HE2 -0.08 0.06 0.06 -0.04 2.99 2.98 1nyqA1 LYS 248 HE3 -0.07 0.03 -0.02 -0.04 2.99 2.89 1nyqA1 GLU 249 H -0.10 0.73 -0.08 -0.55 8.60 8.60 1nyqA1 GLU 249 HA -0.06 -0.07 0.32 -0.75 4.29 3.73 1nyqA1 GLU 249 HB2 -0.06 0.26 0.01 -0.04 2.09 2.26 1nyqA1 GLU 249 HB3 -0.05 0.08 0.04 -0.04 1.99 2.03 1nyqA1 GLU 249 HG2 -0.04 0.07 -0.04 -0.04 2.34 2.29 1nyqA1 GLU 249 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.20 1nyqA1 LEU 250 H -0.04 0.62 -0.15 -0.55 8.37 8.26 1nyqA1 LEU 250 HA -0.02 0.10 0.65 -0.75 4.35 4.33 1nyqA1 LEU 250 HB2 0.04 0.13 0.15 -0.04 1.64 1.92 1nyqA1 LEU 250 HB3 0.05 -0.05 0.21 -0.04 1.64 1.81 1nyqA1 LEU 250 HG -0.01 0.06 -0.02 -0.04 1.64 1.62 1nyqA1 LEU 250 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.70 1nyqA1 LEU 250 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1nyqA1 GLU 251 H -0.06 0.58 -0.44 -0.55 8.60 8.14 1nyqA1 GLU 251 HA -0.07 -0.00 0.33 -0.75 4.29 3.80 1nyqA1 GLU 251 HB2 0.00 0.07 -0.09 -0.04 2.09 2.03 1nyqA1 GLU 251 HB3 -0.01 -0.15 0.17 -0.04 1.99 1.96 1nyqA1 GLU 251 HG2 -0.03 0.06 0.08 -0.04 2.34 2.40 1nyqA1 GLU 251 HG3 -0.02 0.10 -0.07 -0.04 2.34 2.31 1nyqA1 LEU 252 H -0.06 0.63 -0.18 -0.55 8.37 8.21 1nyqA1 LEU 252 HA 0.11 -0.07 0.64 -0.75 4.35 4.28 1nyqA1 LEU 252 HB2 0.18 -0.03 0.10 -0.04 1.64 1.85 1nyqA1 LEU 252 HB3 0.29 -0.10 0.02 -0.04 1.64 1.81 1nyqA1 LEU 252 HG 0.10 0.15 -0.05 -0.04 1.64 1.81 1nyqA1 LEU 252 HD13 0.30 -0.02 -0.08 -0.04 0.93 1.09 1nyqA1 LEU 252 HD23 0.10 0.02 -0.11 -0.04 0.89 0.85 1nyqA1 PHE 253 H -0.39 0.36 -0.01 -0.55 8.34 7.75 1nyqA1 PHE 253 HA -0.04 -0.00 0.50 -0.75 4.62 4.32 1nyqA1 PHE 253 HB2 -0.28 0.07 0.02 -0.04 3.15 2.91 1nyqA1 PHE 253 HB3 -0.28 0.19 -0.09 -0.04 3.06 2.84 1nyqA1 PHE 253 HD2 -0.21 -0.01 -0.36 -0.04 7.28 6.66 1nyqA1 PHE 253 HE2 -0.12 0.00 -0.16 -0.04 7.38 7.06 1nyqA1 PHE 253 HZ -0.21 0.02 -0.22 -0.04 7.32 6.86 1nyqA1 THR 254 H 0.07 0.61 0.33 -0.55 8.28 8.74 1nyqA1 THR 254 HA -0.25 0.16 0.56 -0.75 4.39 4.10 1nyqA1 THR 254 HB -0.07 -0.15 0.12 -0.04 4.32 4.17 1nyqA1 THR 254 HG23 -0.17 0.03 -0.09 -0.04 1.22 0.95 1nyqA1 ASN 255 H -0.02 0.25 0.08 -0.55 8.53 8.29 1nyqA1 ASN 255 HA 0.04 0.16 0.84 -0.75 4.76 5.04 1nyqA1 ASN 255 HB2 0.03 0.07 -0.08 -0.04 2.88 2.85 1nyqA1 ASN 255 HB3 0.05 0.00 -0.13 -0.04 2.79 2.67 1nyqA1 ASN 255 HD21 0.05 0.05 -0.04 -0.04 7.03 7.05 1nyqA1 ASN 255 HD22 0.07 -0.05 -0.10 -0.04 7.74 7.61 1nyqA1 SER 256 H 0.03 0.23 0.11 -0.55 8.46 8.28 1nyqA1 SER 256 HA 0.01 0.08 0.56 -0.75 4.49 4.38 1nyqA1 SER 256 HB2 0.02 0.09 0.13 -0.04 3.95 4.15 1nyqA1 SER 256 HB3 0.03 0.00 0.18 -0.04 3.93 4.09 1nyqA1 GLN 257 H 0.01 0.22 0.23 -0.55 8.47 8.37 1nyqA1 GLN 257 HA 0.01 0.11 0.37 -0.75 4.36 4.10 1nyqA1 GLN 257 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 1nyqA1 GLN 257 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1nyqA1 GLN 257 HG2 0.00 -0.03 0.09 -0.04 2.40 2.43 1nyqA1 GLN 257 HG3 0.01 0.03 -0.20 -0.04 2.39 2.18 1nyqA1 GLN 257 HE21 -0.00 0.02 0.01 -0.04 6.97 6.95 1nyqA1 GLN 257 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1nyqA1 LEU 258 H 0.01 -0.01 -0.41 -0.55 8.37 7.42 1nyqA1 LEU 258 HA 0.02 0.15 0.54 -0.75 4.35 4.30 1nyqA1 LEU 258 HB2 0.01 -0.05 0.04 -0.04 1.64 1.61 1nyqA1 LEU 258 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 1nyqA1 LEU 258 HG 0.01 0.00 0.03 -0.04 1.64 1.65 1nyqA1 LEU 258 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1nyqA1 LEU 258 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1nyqA1 VAL 259 H 0.02 0.16 -0.34 -0.55 8.24 7.54 1nyqA1 VAL 259 HA 0.03 0.09 0.55 -0.75 4.13 4.05 1nyqA1 VAL 259 HB 0.04 0.23 0.18 -0.04 2.12 2.53 1nyqA1 VAL 259 HG13 0.05 -0.00 -0.04 -0.04 0.97 0.93 1nyqA1 VAL 259 HG23 0.03 -0.08 0.03 -0.04 0.95 0.90 1nyqA1 GLY 260 H 0.03 0.17 -0.07 -0.55 8.43 8.01 1nyqA1 GLY 260 HA2 0.03 0.02 0.25 -0.51 4.01 3.80 1nyqA1 GLY 260 HA3 0.05 0.20 0.66 -0.51 4.01 4.40 1nyqA1 ALA 261 H 0.02 0.19 0.14 -0.55 8.40 8.20 1nyqA1 ALA 261 HA 0.03 0.08 0.76 -0.75 4.34 4.46 1nyqA1 ALA 261 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1nyqA1 GLY 262 H 0.03 0.15 0.13 -0.55 8.43 8.19 1nyqA1 GLY 262 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 1nyqA1 GLY 262 HA3 0.06 0.23 0.77 -0.51 4.01 4.55 1nyqA1 LEU 263 H 0.05 0.13 -0.26 -0.55 8.37 7.74 1nyqA1 LEU 263 HA 0.07 0.20 0.91 -0.75 4.35 4.77 1nyqA1 LEU 263 HB2 0.07 0.13 -0.08 -0.04 1.64 1.72 1nyqA1 LEU 263 HB3 0.09 0.05 0.00 -0.04 1.64 1.73 1nyqA1 LEU 263 HG 0.10 0.00 -0.60 -0.04 1.64 1.10 1nyqA1 LEU 263 HD13 0.11 0.03 -0.12 -0.04 0.93 0.91 1nyqA1 LEU 263 HD23 0.14 0.14 -0.19 -0.04 0.89 0.93 1nyqA1 PRO 264 HA 0.05 0.06 0.46 -0.51 4.44 4.50 1nyqA1 PRO 264 HB2 -0.28 0.08 -0.12 -0.04 2.28 1.92 1nyqA1 PRO 264 HB3 -0.08 -0.11 -0.00 -0.04 2.02 1.79 1nyqA1 PRO 264 HG2 -0.05 0.09 0.00 -0.04 2.03 2.03 1nyqA1 PRO 264 HG3 -0.18 -0.05 0.01 -0.04 2.03 1.77 1nyqA1 PRO 264 HD2 0.03 0.29 0.08 -0.04 3.68 4.03 1nyqA1 PRO 264 HD3 -0.01 -0.06 -0.16 -0.04 3.65 3.38 1nyqA1 LEU 265 H 0.08 0.88 0.42 -0.55 8.37 9.21 1nyqA1 LEU 265 HA 0.17 0.14 0.80 -0.75 4.35 4.70 1nyqA1 LEU 265 HB2 0.08 -0.06 0.18 -0.04 1.64 1.80 1nyqA1 LEU 265 HB3 0.10 0.05 -0.00 -0.04 1.64 1.75 1nyqA1 LEU 265 HG 0.06 -0.05 0.05 -0.04 1.64 1.66 1nyqA1 LEU 265 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1nyqA1 LEU 265 HD23 0.08 0.04 -0.01 -0.04 0.89 0.96 1nyqA1 TRP 266 H 0.50 0.18 0.04 -0.55 7.97 8.14 1nyqA1 TRP 266 HA 0.15 0.06 0.62 -0.75 4.62 4.69 1nyqA1 TRP 266 HB2 0.02 -0.03 0.14 -0.04 3.23 3.32 1nyqA1 TRP 266 HB3 0.03 0.09 -0.04 -0.04 3.23 3.26 1nyqA1 TRP 266 HD1 0.00 0.03 -0.03 -0.04 7.22 7.18 1nyqA1 TRP 266 HE1 -0.05 -0.04 -0.05 -0.04 10.20 10.02 1nyqA1 TRP 266 HE3 -0.00 -0.04 -0.44 -0.04 7.59 7.07 1nyqA1 TRP 266 HZ2 -0.07 -0.17 -0.19 -0.04 7.44 6.97 1nyqA1 TRP 266 HZ3 -0.06 0.12 -0.06 -0.04 7.13 7.09 1nyqA1 TRP 266 HH2 -0.06 0.10 -0.19 -0.04 7.19 7.00 1nyqA1 LEU 267 H 0.22 0.31 0.33 -0.55 8.37 8.69 1nyqA1 LEU 267 HA 0.11 0.09 0.52 -0.75 4.35 4.33 1nyqA1 LEU 267 HB2 0.08 0.18 -0.19 -0.04 1.64 1.66 1nyqA1 LEU 267 HB3 0.06 0.01 0.10 -0.04 1.64 1.76 1nyqA1 LEU 267 HG 0.06 -0.06 -0.05 -0.04 1.64 1.55 1nyqA1 LEU 267 HD13 -0.04 -0.02 -0.28 -0.04 0.93 0.56 1nyqA1 LEU 267 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1nyqA1 PRO 268 HA 0.06 0.03 0.39 -0.51 4.44 4.41 1nyqA1 PRO 268 HB2 0.03 0.04 0.11 -0.04 2.28 2.42 1nyqA1 PRO 268 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 1nyqA1 PRO 268 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1nyqA1 PRO 268 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 1nyqA1 PRO 268 HD2 0.05 0.14 0.20 -0.04 3.68 4.02 1nyqA1 PRO 268 HD3 0.06 0.11 0.24 -0.04 3.65 4.01 1nyqA1 ASN 269 H 0.05 0.19 -0.09 -0.55 8.53 8.13 1nyqA1 ASN 269 HA 0.02 0.07 0.51 -0.75 4.76 4.60 1nyqA1 ASN 269 HB2 0.05 0.24 0.12 -0.04 2.88 3.25 1nyqA1 ASN 269 HB3 0.03 0.06 0.00 -0.04 2.79 2.84 1nyqA1 ASN 269 HD21 0.01 -0.11 -0.04 -0.04 7.03 6.85 1nyqA1 ASN 269 HD22 0.02 0.34 -0.04 -0.04 7.74 8.02 1nyqA1 GLY 270 H 0.16 0.24 0.11 -0.55 8.43 8.39 1nyqA1 GLY 270 HA2 0.17 0.03 0.45 -0.51 4.01 4.15 1nyqA1 GLY 270 HA3 0.38 0.11 0.40 -0.51 4.01 4.39 1nyqA1 ALA 271 H 0.24 0.82 -0.21 -0.55 8.40 8.72 1nyqA1 ALA 271 HA -0.10 -0.09 0.34 -0.75 4.34 3.73 1nyqA1 ALA 271 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 1nyqA1 THR 272 H 0.02 0.82 -0.04 -0.55 8.28 8.53 1nyqA1 THR 272 HA -0.05 -0.11 0.38 -0.75 4.39 3.85 1nyqA1 THR 272 HB -0.03 0.19 0.31 -0.04 4.32 4.76 1nyqA1 THR 272 HG23 -0.06 0.04 -0.15 -0.04 1.22 1.00 1nyqA1 ILE 273 H -0.08 0.50 -0.03 -0.55 8.25 8.09 1nyqA1 ILE 273 HA -0.23 0.21 0.44 -0.75 4.18 3.85 1nyqA1 ILE 273 HB -0.09 0.02 0.17 -0.04 1.89 1.94 1nyqA1 ILE 273 HG12 -0.45 0.44 0.12 -0.04 1.49 1.56 1nyqA1 ILE 273 HG13 -0.24 0.12 0.12 -0.04 1.21 1.17 1nyqA1 ILE 273 HG23 -0.31 -0.04 -0.10 -0.04 0.93 0.44 1nyqA1 ILE 273 HD13 -1.08 -0.05 -0.02 -0.04 0.88 -0.31 1nyqA1 ARG 274 H -0.09 0.55 -0.23 -0.55 8.46 8.14 1nyqA1 ARG 274 HA -0.12 -0.04 0.43 -0.75 4.34 3.86 1nyqA1 ARG 274 HB2 -0.65 -0.03 0.10 -0.04 1.90 1.28 1nyqA1 ARG 274 HB3 -0.42 0.31 0.27 -0.04 1.80 1.91 1nyqA1 ARG 274 HG2 -0.37 -0.00 -0.18 -0.04 1.67 1.08 1nyqA1 ARG 274 HG3 -0.35 -0.08 -0.03 -0.04 1.67 1.16 1nyqA1 ARG 274 HD2 -1.54 -0.07 -0.04 -0.04 3.22 1.54 1nyqA1 ARG 274 HD3 -1.37 0.04 -0.01 -0.04 3.22 1.84 1nyqA1 ARG 275 H -0.15 0.64 0.08 -0.55 8.46 8.47 1nyqA1 ARG 275 HA -0.10 -0.10 0.36 -0.75 4.34 3.75 1nyqA1 ARG 275 HB2 -0.09 0.01 0.11 -0.04 1.90 1.89 1nyqA1 ARG 275 HB3 -0.06 0.19 0.11 -0.04 1.80 2.00 1nyqA1 ARG 275 HG2 -0.03 -0.01 -0.08 -0.04 1.67 1.50 1nyqA1 ARG 275 HG3 -0.06 -0.08 0.03 -0.04 1.67 1.52 1nyqA1 ARG 275 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.18 1nyqA1 ARG 275 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.07 1nyqA1 GLU 276 H -0.08 0.62 -0.31 -0.55 8.60 8.29 1nyqA1 GLU 276 HA 0.04 -0.03 0.41 -0.75 4.29 3.96 1nyqA1 GLU 276 HB2 -0.15 0.33 0.23 -0.04 2.09 2.46 1nyqA1 GLU 276 HB3 -0.13 -0.07 -0.01 -0.04 1.99 1.75 1nyqA1 GLU 276 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 1nyqA1 GLU 276 HG3 -0.08 0.20 0.02 -0.04 2.34 2.44 1nyqA1 ILE 277 H -0.06 0.56 0.06 -0.55 8.25 8.26 1nyqA1 ILE 277 HA 0.20 0.00 0.43 -0.75 4.18 4.06 1nyqA1 ILE 277 HB -0.03 0.08 0.21 -0.04 1.89 2.11 1nyqA1 ILE 277 HG12 0.17 -0.04 0.04 -0.04 1.49 1.62 1nyqA1 ILE 277 HG13 -0.08 0.27 0.12 -0.04 1.21 1.49 1nyqA1 ILE 277 HG23 -0.09 -0.04 -0.10 -0.04 0.93 0.66 1nyqA1 ILE 277 HD13 0.19 -0.03 -0.05 -0.04 0.88 0.95 1nyqA1 GLU 278 H -0.03 0.86 -0.08 -0.55 8.60 8.80 1nyqA1 GLU 278 HA -0.04 -0.04 0.46 -0.75 4.29 3.92 1nyqA1 GLU 278 HB2 -0.08 0.11 0.09 -0.04 2.09 2.17 1nyqA1 GLU 278 HB3 -0.08 -0.08 0.00 -0.04 1.99 1.79 1nyqA1 GLU 278 HG2 -0.11 -0.07 -0.02 -0.04 2.34 2.10 1nyqA1 GLU 278 HG3 -0.14 0.11 -0.13 -0.04 2.34 2.13 1nyqA1 ARG 279 H 0.04 0.76 -0.11 -0.55 8.46 8.59 1nyqA1 ARG 279 HA -0.04 -0.02 0.53 -0.75 4.34 4.07 1nyqA1 ARG 279 HB2 0.06 0.19 0.13 -0.04 1.90 2.24 1nyqA1 ARG 279 HB3 0.02 -0.06 0.05 -0.04 1.80 1.76 1nyqA1 ARG 279 HG2 -0.03 -0.10 -0.01 -0.04 1.67 1.50 1nyqA1 ARG 279 HG3 -0.02 0.17 0.06 -0.04 1.67 1.85 1nyqA1 ARG 279 HD2 0.00 0.05 -0.05 -0.04 3.22 3.18 1nyqA1 ARG 279 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1nyqA1 TYR 280 H 0.24 0.42 -0.25 -0.55 8.29 8.14 1nyqA1 TYR 280 HA 0.04 0.05 0.39 -0.75 4.56 4.28 1nyqA1 TYR 280 HB2 0.33 0.08 0.10 -0.04 3.06 3.53 1nyqA1 TYR 280 HB3 0.20 0.12 0.27 -0.04 2.98 3.52 1nyqA1 TYR 280 HD2 0.08 0.02 0.02 -0.04 7.15 7.22 1nyqA1 TYR 280 HE2 0.10 -0.01 -0.04 -0.04 6.85 6.85 1nyqA1 ILE 281 H 0.15 0.56 -0.03 -0.55 8.25 8.38 1nyqA1 ILE 281 HA -0.39 0.02 0.38 -0.75 4.18 3.43 1nyqA1 ILE 281 HB 0.02 0.21 0.17 -0.04 1.89 2.25 1nyqA1 ILE 281 HG12 -0.10 -0.06 0.02 -0.04 1.49 1.31 1nyqA1 ILE 281 HG13 -0.14 -0.04 -0.06 -0.04 1.21 0.92 1nyqA1 ILE 281 HG23 -0.08 0.03 0.02 -0.04 0.93 0.87 1nyqA1 ILE 281 HD13 -0.12 -0.00 -0.00 -0.04 0.88 0.71 1nyqA1 VAL 282 H -0.12 0.50 -0.09 -0.55 8.24 7.99 1nyqA1 VAL 282 HA -0.17 -0.06 0.23 -0.75 4.13 3.37 1nyqA1 VAL 282 HB -0.20 0.12 0.11 -0.04 2.12 2.11 1nyqA1 VAL 282 HG13 -0.63 -0.02 -0.08 -0.04 0.97 0.20 1nyqA1 VAL 282 HG23 -0.32 -0.00 0.06 -0.04 0.95 0.65 1nyqA1 ASP 283 H -0.12 0.48 -0.54 -0.55 8.40 7.68 1nyqA1 ASP 283 HA -0.08 -0.06 0.39 -0.75 4.63 4.13 1nyqA1 ASP 283 HB2 -0.08 0.27 0.28 -0.04 2.71 3.14 1nyqA1 ASP 283 HB3 -0.08 -0.07 0.00 -0.04 2.70 2.51 1nyqA1 LYS 284 H -0.25 0.70 0.03 -0.55 8.42 8.34 1nyqA1 LYS 284 HA -0.16 -0.02 0.36 -0.75 4.32 3.75 1nyqA1 LYS 284 HB2 -0.49 0.08 0.13 -0.04 1.87 1.55 1nyqA1 LYS 284 HB3 -0.35 0.00 0.24 -0.04 1.79 1.64 1nyqA1 LYS 284 HG2 -0.18 -0.04 -0.18 -0.04 1.46 1.01 1nyqA1 LYS 284 HG3 -0.15 -0.02 -0.04 -0.04 1.46 1.21 1nyqA1 LYS 284 HD2 -0.29 -0.04 -0.05 -0.04 1.69 1.28 1nyqA1 LYS 284 HD3 -0.10 -0.04 -0.06 -0.04 1.68 1.43 1nyqA1 LYS 284 HE2 -0.36 0.06 -0.02 -0.04 2.99 2.63 1nyqA1 LYS 284 HE3 -0.03 0.00 -0.06 -0.04 2.99 2.86 1nyqA1 GLU 285 H -0.23 0.66 -0.02 -0.55 8.60 8.46 1nyqA1 GLU 285 HA -0.37 -0.03 0.20 -0.75 4.29 3.34 1nyqA1 GLU 285 HB2 -0.10 0.07 -0.03 -0.04 2.09 1.99 1nyqA1 GLU 285 HB3 -0.28 -0.05 -0.16 -0.04 1.99 1.46 1nyqA1 GLU 285 HG2 -1.73 -0.03 -0.11 -0.04 2.34 0.43 1nyqA1 GLU 285 HG3 -0.64 -0.02 -0.06 -0.04 2.34 1.59 1nyqA1 VAL 286 H -0.04 0.87 -0.18 -0.55 8.24 8.34 1nyqA1 VAL 286 HA 0.08 0.04 0.43 -0.75 4.13 3.94 1nyqA1 VAL 286 HB -0.03 0.16 0.26 -0.04 2.12 2.46 1nyqA1 VAL 286 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1nyqA1 VAL 286 HG23 0.04 -0.03 0.07 -0.04 0.95 0.98 1nyqA1 SER 287 H -0.04 0.88 0.09 -0.55 8.46 8.85 1nyqA1 SER 287 HA -0.01 -0.06 0.39 -0.75 4.49 4.05 1nyqA1 SER 287 HB2 -0.03 -0.12 0.14 -0.04 3.95 3.90 1nyqA1 SER 287 HB3 -0.05 0.16 0.17 -0.04 3.93 4.17 1nyqA1 MET 288 H 0.02 0.45 -0.56 -0.55 8.47 7.83 1nyqA1 MET 288 HA 0.03 0.10 0.78 -0.75 4.52 4.67 1nyqA1 MET 288 HB2 0.09 0.03 -0.02 -0.04 2.15 2.21 1nyqA1 MET 288 HB3 0.14 -0.09 0.13 -0.04 2.03 2.17 1nyqA1 MET 288 HG2 0.01 -0.04 -0.04 -0.04 2.63 2.53 1nyqA1 MET 288 HG3 -0.02 0.05 -0.17 -0.04 2.56 2.39 1nyqA1 MET 288 HE3 0.10 -0.02 -0.06 -0.04 2.10 2.08 1nyqA1 GLY 289 H 0.05 0.42 -0.27 -0.55 8.43 8.08 1nyqA1 GLY 289 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1nyqA1 GLY 289 HA3 -0.02 0.00 0.49 -0.51 4.01 3.98 1nyqA1 TYR 290 H 0.22 0.48 0.05 -0.55 8.29 8.48 1nyqA1 TYR 290 HA -0.08 0.12 0.82 -0.75 4.56 4.66 1nyqA1 TYR 290 HB2 -0.05 0.02 -0.25 -0.04 3.06 2.73 1nyqA1 TYR 290 HB3 -0.19 -0.08 -0.21 -0.04 2.98 2.46 1nyqA1 TYR 290 HD2 -0.12 0.07 -0.30 -0.04 7.15 6.76 1nyqA1 TYR 290 HE2 -0.09 -0.02 -0.15 -0.04 6.85 6.55 1nyqA1 ASP 291 H -0.03 0.80 0.30 -0.55 8.40 8.93 1nyqA1 ASP 291 HA 0.02 0.14 0.91 -0.75 4.63 4.94 1nyqA1 ASP 291 HB2 -0.07 0.03 0.18 -0.04 2.71 2.80 1nyqA1 ASP 291 HB3 -0.04 0.00 0.02 -0.04 2.70 2.64 1nyqA1 HIS 292 H 0.11 0.18 0.09 -0.55 8.41 8.25 1nyqA1 HIS 292 HA -0.08 0.15 0.78 -0.75 4.63 4.72 1nyqA1 HIS 292 HB2 -0.07 0.01 0.11 -0.04 3.26 3.27 1nyqA1 HIS 292 HB3 -0.18 0.02 -0.06 -0.04 3.20 2.94 1nyqA1 HIS 292 HD2 -0.08 0.09 -0.14 -0.04 6.97 6.79 1nyqA1 HIS 292 HE1 -0.13 -0.06 -0.20 -0.04 7.75 7.32 1nyqA1 VAL 293 H -0.11 0.56 0.38 -0.55 8.24 8.52 1nyqA1 VAL 293 HA 0.04 0.17 0.77 -0.75 4.13 4.35 1nyqA1 VAL 293 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 1nyqA1 VAL 293 HG13 -0.08 0.05 -0.22 -0.04 0.97 0.69 1nyqA1 VAL 293 HG23 -0.02 0.01 -0.29 -0.04 0.95 0.60 1nyqA1 TYR 294 H 0.20 0.33 0.15 -0.55 8.29 8.41 1nyqA1 TYR 294 HA 0.05 0.11 0.75 -0.75 4.56 4.72 1nyqA1 TYR 294 HB2 0.02 -0.01 0.08 -0.04 3.06 3.11 1nyqA1 TYR 294 HB3 0.02 0.00 -0.00 -0.04 2.98 2.96 1nyqA1 TYR 294 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 1nyqA1 TYR 294 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 1nyqA1 THR 295 H 0.09 0.25 0.12 -0.55 8.28 8.19 1nyqA1 THR 295 HA 0.10 0.19 0.82 -0.75 4.39 4.74 1nyqA1 THR 295 HB 0.07 0.02 0.02 -0.04 4.32 4.39 1nyqA1 THR 295 HG23 0.18 -0.01 -0.26 -0.04 1.22 1.09 1nyqA1 PRO 296 HA 0.03 0.02 0.39 -0.51 4.44 4.36 1nyqA1 PRO 296 HB2 0.24 0.10 0.10 -0.04 2.28 2.68 1nyqA1 PRO 296 HB3 0.10 -0.01 0.18 -0.04 2.02 2.25 1nyqA1 PRO 296 HG2 0.14 0.04 0.12 -0.04 2.03 2.29 1nyqA1 PRO 296 HG3 0.08 0.05 0.12 -0.04 2.03 2.24 1nyqA1 PRO 296 HD2 0.27 0.09 0.18 -0.04 3.68 4.18 1nyqA1 PRO 296 HD3 0.11 0.19 0.26 -0.04 3.65 4.17 1nyqA1 VAL 297 H 0.03 0.11 0.18 -0.55 8.24 8.00 1nyqA1 VAL 297 HA -0.07 0.33 0.99 -0.75 4.13 4.62 1nyqA1 VAL 297 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 1nyqA1 VAL 297 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1nyqA1 VAL 297 HG23 0.07 0.06 0.14 -0.04 0.95 1.18 1nyqA1 LEU 298 H 0.13 0.22 -0.12 -0.55 8.37 8.06 1nyqA1 LEU 298 HA 0.18 0.05 0.76 -0.75 4.35 4.59 1nyqA1 LEU 298 HB2 0.10 0.05 -0.02 -0.04 1.64 1.73 1nyqA1 LEU 298 HB3 0.05 0.10 -0.13 -0.04 1.64 1.62 1nyqA1 LEU 298 HG 0.06 -0.13 -0.11 -0.04 1.64 1.42 1nyqA1 LEU 298 HD13 0.08 -0.01 -0.27 -0.04 0.93 0.68 1nyqA1 LEU 298 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 1nyqA1 ALA 299 H 0.23 0.47 0.29 -0.55 8.40 8.84 1nyqA1 ALA 299 HA 0.09 0.09 0.56 -0.75 4.34 4.33 1nyqA1 ALA 299 HB3 -0.01 0.04 -0.09 -0.04 1.41 1.31 1nyqA1 ASN 300 H 0.00 0.19 0.12 -0.55 8.53 8.29 1nyqA1 ASN 300 HA 0.01 0.03 0.28 -0.75 4.76 4.33 1nyqA1 ASN 300 HB2 -0.02 0.09 0.11 -0.04 2.88 3.03 1nyqA1 ASN 300 HB3 -0.05 0.03 0.14 -0.04 2.79 2.87 1nyqA1 ASN 300 HD21 -0.05 0.11 0.09 -0.04 7.03 7.14 1nyqA1 ASN 300 HD22 -0.03 0.08 0.09 -0.04 7.74 7.85 1nyqA1 VAL 301 H -0.05 0.45 0.30 -0.55 8.24 8.39 1nyqA1 VAL 301 HA 0.07 0.08 0.35 -0.75 4.13 3.88 1nyqA1 VAL 301 HB -0.33 -0.06 0.18 -0.04 2.12 1.87 1nyqA1 VAL 301 HG13 -1.08 -0.01 -0.16 -0.04 0.97 -0.32 1nyqA1 VAL 301 HG23 -0.21 0.18 0.12 -0.04 0.95 1.00 1nyqA1 ASP 302 H -0.14 0.10 -0.31 -0.55 8.40 7.50 1nyqA1 ASP 302 HA -0.17 0.03 0.34 -0.75 4.63 4.07 1nyqA1 ASP 302 HB2 -0.10 0.03 -0.01 -0.04 2.71 2.59 1nyqA1 ASP 302 HB3 -0.10 0.07 0.02 -0.04 2.70 2.65 1nyqA1 LEU 303 H -0.17 0.52 -0.39 -0.55 8.37 7.78 1nyqA1 LEU 303 HA -0.12 0.12 0.38 -0.75 4.35 3.98 1nyqA1 LEU 303 HB2 -0.24 0.00 0.02 -0.04 1.64 1.38 1nyqA1 LEU 303 HB3 -0.63 0.06 -0.06 -0.04 1.64 0.97 1nyqA1 LEU 303 HG -0.48 -0.06 -0.27 -0.04 1.64 0.79 1nyqA1 LEU 303 HD13 0.08 0.02 -0.03 -0.04 0.93 0.96 1nyqA1 LEU 303 HD23 -0.54 -0.01 -0.16 -0.04 0.89 0.14 1nyqA1 TYR 304 H -0.19 0.48 -0.10 -0.55 8.29 7.93 1nyqA1 TYR 304 HA 0.28 0.06 0.60 -0.75 4.56 4.74 1nyqA1 TYR 304 HB2 0.29 0.17 0.07 -0.04 3.06 3.54 1nyqA1 TYR 304 HB3 0.42 -0.16 -0.06 -0.04 2.98 3.15 1nyqA1 TYR 304 HD2 0.08 -0.02 -0.07 -0.04 7.15 7.10 1nyqA1 TYR 304 HE2 -0.03 0.03 -0.13 -0.04 6.85 6.69 1nyqA1 LYS 305 H 0.02 0.42 -0.14 -0.55 8.42 8.17 1nyqA1 LYS 305 HA 0.20 -0.05 0.35 -0.75 4.32 4.07 1nyqA1 LYS 305 HB2 -0.08 0.16 0.19 -0.04 1.87 2.10 1nyqA1 LYS 305 HB3 -0.03 0.05 0.01 -0.04 1.79 1.77 1nyqA1 LYS 305 HG2 -0.29 0.14 -0.11 -0.04 1.46 1.16 1nyqA1 LYS 305 HG3 -0.27 -0.01 -0.06 -0.04 1.46 1.08 1nyqA1 LYS 305 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1nyqA1 LYS 305 HD3 -0.84 -0.05 -0.06 -0.04 1.68 0.68 1nyqA1 LYS 305 HE2 -0.19 0.03 -0.04 -0.04 2.99 2.75 1nyqA1 LYS 305 HE3 -0.42 0.04 -0.05 -0.04 2.99 2.51 1nyqA1 THR 306 H -0.07 0.63 -0.07 -0.55 8.28 8.23 1nyqA1 THR 306 HA -0.13 0.04 0.29 -0.75 4.39 3.83 1nyqA1 THR 306 HB -0.40 0.04 0.02 -0.04 4.32 3.95 1nyqA1 THR 306 HG23 -0.70 -0.01 -0.07 -0.04 1.22 0.40 1nyqA1 SER 307 H 0.14 0.21 -0.48 -0.55 8.46 7.78 1nyqA1 SER 307 HA 0.53 0.06 0.43 -0.75 4.49 4.75 1nyqA1 SER 307 HB2 0.64 -0.08 0.03 -0.04 3.95 4.49 1nyqA1 SER 307 HB3 0.54 0.20 0.12 -0.04 3.93 4.74 1nyqA1 GLY 308 H 0.35 0.73 -0.08 -0.55 8.43 8.88 1nyqA1 GLY 308 HA2 0.25 0.07 0.30 -0.51 4.01 4.12 1nyqA1 GLY 308 HA3 0.34 0.18 0.79 -0.51 4.01 4.81 1nyqA1 HIS 309 H 0.69 0.23 0.03 -0.55 8.41 8.82 1nyqA1 HIS 309 HA 0.15 0.14 0.43 -0.75 4.63 4.59 1nyqA1 HIS 309 HB2 0.56 -0.03 0.04 -0.04 3.26 3.79 1nyqA1 HIS 309 HB3 0.27 0.03 -0.04 -0.04 3.20 3.41 1nyqA1 HIS 309 HD2 -0.02 0.05 -0.12 -0.04 6.97 6.84 1nyqA1 HIS 309 HE1 0.22 -0.00 -0.13 -0.04 7.75 7.79 1nyqA1 TRP 310 H 0.52 0.32 -0.34 -0.55 7.97 7.92 1nyqA1 TRP 310 HA 0.14 0.12 0.47 -0.75 4.62 4.59 1nyqA1 TRP 310 HB2 0.19 -0.09 -0.18 -0.04 3.23 3.11 1nyqA1 TRP 310 HB3 0.09 0.06 -0.11 -0.04 3.23 3.23 1nyqA1 TRP 310 HD1 0.03 0.03 -0.13 -0.04 7.22 7.11 1nyqA1 TRP 310 HE1 0.03 0.02 -0.02 -0.04 10.20 10.19 1nyqA1 TRP 310 HE3 0.17 -0.06 -0.06 -0.04 7.59 7.61 1nyqA1 TRP 310 HZ2 0.05 0.01 -0.00 -0.04 7.44 7.46 1nyqA1 TRP 310 HZ3 0.12 0.05 -0.03 -0.04 7.13 7.22 1nyqA1 TRP 310 HH2 0.07 0.04 0.01 -0.04 7.19 7.27 1nyqA1 ASP 311 H 0.12 0.17 -0.44 -0.55 8.40 7.70 1nyqA1 ASP 311 HA -0.17 0.14 0.59 -0.75 4.63 4.44 1nyqA1 ASP 311 HB2 -0.21 0.14 0.02 -0.04 2.71 2.62 1nyqA1 ASP 311 HB3 -0.59 0.02 0.06 -0.04 2.70 2.15 1nyqA1 HIS 312 H -0.10 0.02 -0.37 -0.55 8.41 7.42 1nyqA1 HIS 312 HA -0.13 0.21 0.82 -0.75 4.63 4.78 1nyqA1 HIS 312 HB2 -0.88 -0.06 -0.01 -0.04 3.26 2.27 1nyqA1 HIS 312 HB3 -0.17 0.02 0.20 -0.04 3.20 3.21 1nyqA1 HIS 312 HD2 -0.04 -0.08 0.00 -0.04 6.97 6.80 1nyqA1 HIS 312 HE1 0.01 -0.11 -0.07 -0.04 7.75 7.54 1nyqA1 TYR 313 H 0.07 0.25 0.15 -0.55 8.29 8.21 1nyqA1 TYR 313 HA 0.07 0.21 0.94 -0.75 4.56 5.02 1nyqA1 TYR 313 HB2 0.25 -0.06 0.02 -0.04 3.06 3.23 1nyqA1 TYR 313 HB3 0.18 0.01 -0.06 -0.04 2.98 3.08 1nyqA1 TYR 313 HD2 0.32 -0.04 -0.09 -0.04 7.15 7.29 1nyqA1 TYR 313 HE2 0.21 0.01 -0.02 -0.04 6.85 7.01 1nyqA1 GLN 314 H -0.11 0.04 0.06 -0.55 8.47 7.91 1nyqA1 GLN 314 HA -0.30 0.04 0.33 -0.75 4.36 3.68 1nyqA1 GLN 314 HB2 -0.49 0.17 0.12 -0.04 2.15 1.91 1nyqA1 GLN 314 HB3 -0.28 -0.02 -0.05 -0.04 2.02 1.63 1nyqA1 GLN 314 HG2 -0.42 -0.01 -0.03 -0.04 2.40 1.90 1nyqA1 GLN 314 HG3 -0.42 0.05 -0.01 -0.04 2.39 1.97 1nyqA1 GLN 314 HE21 -3.47 -0.07 0.03 -0.04 6.97 3.42 1nyqA1 GLN 314 HE22 -0.78 0.08 0.07 -0.04 7.69 7.02 1nyqA1 GLU 315 H -0.12 -0.06 -0.77 -0.55 8.60 7.10 1nyqA1 GLU 315 HA -0.16 0.10 0.55 -0.75 4.29 4.02 1nyqA1 GLU 315 HB2 -0.13 -0.02 0.04 -0.04 2.09 1.94 1nyqA1 GLU 315 HB3 -0.13 0.01 -0.01 -0.04 1.99 1.82 1nyqA1 GLU 315 HG2 -0.14 0.01 -0.03 -0.04 2.34 2.14 1nyqA1 GLU 315 HG3 -0.14 -0.07 -0.09 -0.04 2.34 1.99 1nyqA1 ASP 316 H -0.03 0.22 0.13 -0.55 8.40 8.17 1nyqA1 ASP 316 HA 0.15 0.27 0.57 -0.75 4.63 4.86 1nyqA1 ASP 316 HB2 0.55 0.01 0.03 -0.04 2.71 3.25 1nyqA1 ASP 316 HB3 0.26 -0.03 0.08 -0.04 2.70 2.97 1nyqA1 MET 317 H 0.16 0.24 -0.51 -0.55 8.47 7.81 1nyqA1 MET 317 HA 0.33 0.14 0.79 -0.75 4.52 5.03 1nyqA1 MET 317 HB2 0.11 0.10 -0.05 -0.04 2.15 2.26 1nyqA1 MET 317 HB3 0.18 -0.01 0.02 -0.04 2.03 2.18 1nyqA1 MET 317 HG2 0.19 0.01 -0.11 -0.04 2.63 2.68 1nyqA1 MET 317 HG3 0.28 0.15 -0.32 -0.04 2.56 2.63 1nyqA1 MET 317 HE3 0.20 0.03 -0.11 -0.04 2.10 2.17 1nyqA1 PHE 318 H 0.58 0.12 0.12 -0.55 8.34 8.59 1nyqA1 PHE 318 HA 0.28 0.09 0.45 -0.75 4.62 4.68 1nyqA1 PHE 318 HB2 0.08 -0.11 0.11 -0.04 3.15 3.18 1nyqA1 PHE 318 HB3 0.07 0.11 0.09 -0.04 3.06 3.29 1nyqA1 PHE 318 HD2 0.06 0.00 -0.10 -0.04 7.28 7.20 1nyqA1 PHE 318 HE2 0.02 -0.03 -0.46 -0.04 7.38 6.87 1nyqA1 PHE 318 HZ 0.00 -0.02 -0.14 -0.04 7.32 7.11 1nyqA1 PRO 319 HA 0.15 0.11 0.54 -0.51 4.44 4.74 1nyqA1 PRO 319 HB2 0.12 0.10 0.05 -0.04 2.28 2.51 1nyqA1 PRO 319 HB3 0.10 -0.01 0.13 -0.04 2.02 2.21 1nyqA1 PRO 319 HG2 0.15 0.01 0.11 -0.04 2.03 2.26 1nyqA1 PRO 319 HG3 0.11 0.00 0.09 -0.04 2.03 2.19 1nyqA1 PRO 319 HD2 0.16 0.02 0.23 -0.04 3.68 4.04 1nyqA1 PRO 319 HD3 0.16 0.15 0.17 -0.04 3.65 4.09 1nyqA1 PRO 320 HA 0.18 0.24 0.64 -0.51 4.44 4.99 1nyqA1 PRO 320 HB2 0.15 -0.07 -0.04 -0.04 2.28 2.28 1nyqA1 PRO 320 HB3 0.29 -0.03 -0.08 -0.04 2.02 2.16 1nyqA1 PRO 320 HG2 0.19 -0.00 -0.02 -0.04 2.03 2.17 1nyqA1 PRO 320 HG3 0.41 -0.01 0.03 -0.04 2.03 2.42 1nyqA1 PRO 320 HD2 0.19 0.06 0.21 -0.04 3.68 4.10 1nyqA1 PRO 320 HD3 0.31 0.19 0.15 -0.04 3.65 4.25 1nyqA1 MET 321 H 0.10 0.32 0.24 -0.55 8.47 8.59 1nyqA1 MET 321 HA 0.07 0.16 0.60 -0.75 4.52 4.59 1nyqA1 MET 321 HB2 0.05 -0.10 0.10 -0.04 2.15 2.16 1nyqA1 MET 321 HB3 0.07 0.10 0.05 -0.04 2.03 2.21 1nyqA1 MET 321 HG2 0.09 0.15 -0.36 -0.04 2.63 2.47 1nyqA1 MET 321 HG3 0.08 -0.05 -0.08 -0.04 2.56 2.47 1nyqA1 MET 321 HE3 0.05 0.03 -0.08 -0.04 2.10 2.05 1nyqA1 GLN 322 H 0.04 0.19 0.17 -0.55 8.47 8.32 1nyqA1 GLN 322 HA 0.03 0.03 0.30 -0.75 4.36 3.97 1nyqA1 GLN 322 HB2 0.03 0.44 1.01 -0.04 2.15 3.59 1nyqA1 GLN 322 HB3 0.02 0.04 0.29 -0.04 2.02 2.32 1nyqA1 GLN 322 HG2 0.03 -0.11 -0.18 -0.04 2.40 2.10 1nyqA1 GLN 322 HG3 0.02 -0.03 -0.10 -0.04 2.39 2.24 1nyqA1 GLN 322 HE21 0.02 0.05 -0.02 -0.04 6.97 6.98 1nyqA1 GLN 322 HE22 0.03 -0.02 -0.07 -0.04 7.69 7.58 1nyqA1 LEU 323 H 0.02 0.16 0.14 -0.55 8.37 8.14 1nyqA1 LEU 323 HA 0.02 0.16 0.96 -0.75 4.35 4.73 1nyqA1 LEU 323 HB2 0.01 0.06 0.11 -0.04 1.64 1.79 1nyqA1 LEU 323 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 1nyqA1 LEU 323 HG 0.01 -0.02 0.08 -0.04 1.64 1.67 1nyqA1 LEU 323 HD13 0.01 0.01 0.19 -0.04 0.93 1.10 1nyqA1 LEU 323 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 1nyqA1 ASP 324 H 0.02 0.20 0.03 -0.55 8.40 8.10 1nyqA1 ASP 324 HA 0.01 -0.02 0.34 -0.75 4.63 4.21 1nyqA1 ASP 324 HB2 0.01 0.04 -0.02 -0.04 2.71 2.69 1nyqA1 ASP 324 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1nyqA1 GLU 325 H 0.00 0.12 0.04 -0.55 8.60 8.22 1nyqA1 GLU 325 HA -0.01 -0.01 0.25 -0.75 4.29 3.77 1nyqA1 GLU 325 HB2 -0.00 -0.05 -0.03 -0.04 2.09 1.96 1nyqA1 GLU 325 HB3 -0.00 0.14 -0.08 -0.04 1.99 2.01 1nyqA1 GLU 325 HG2 -0.01 0.04 0.14 -0.04 2.34 2.47 1nyqA1 GLU 325 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1nyqA1 THR 326 H 0.00 0.40 -1.13 -0.55 8.28 7.00 1nyqA1 THR 326 HA -0.01 0.07 0.56 -0.75 4.39 4.25 1nyqA1 THR 326 HB 0.00 -0.15 0.15 -0.04 4.32 4.28 1nyqA1 THR 326 HG23 0.00 -0.04 -0.07 -0.04 1.22 1.07 1nyqA1 GLU 327 H -0.00 0.27 -0.04 -0.55 8.60 8.29 1nyqA1 GLU 327 HA -0.03 0.09 0.36 -0.75 4.29 3.96 1nyqA1 GLU 327 HB2 0.00 -0.04 -0.14 -0.04 2.09 1.88 1nyqA1 GLU 327 HB3 -0.01 -0.14 0.04 -0.04 1.99 1.84 1nyqA1 GLU 327 HG2 -0.02 0.24 0.07 -0.04 2.34 2.59 1nyqA1 GLU 327 HG3 -0.00 -0.07 -0.63 -0.04 2.34 1.59 1nyqA1 SER 328 H -0.03 0.07 0.07 -0.55 8.46 8.03 1nyqA1 SER 328 HA 0.03 0.55 0.93 -0.75 4.49 5.25 1nyqA1 SER 328 HB2 -0.06 -0.10 0.10 -0.04 3.95 3.85 1nyqA1 SER 328 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1nyqA1 MET 329 H 0.05 0.36 0.01 -0.55 8.47 8.35 1nyqA1 MET 329 HA 0.08 0.12 0.44 -0.75 4.52 4.41 1nyqA1 MET 329 HB2 0.06 0.01 -0.08 -0.04 2.15 2.10 1nyqA1 MET 329 HB3 0.08 0.04 -0.14 -0.04 2.03 1.97 1nyqA1 MET 329 HG2 0.04 0.01 -0.17 -0.04 2.63 2.47 1nyqA1 MET 329 HG3 0.04 0.06 -0.15 -0.04 2.56 2.48 1nyqA1 MET 329 HE3 0.05 0.00 -0.15 -0.04 2.10 1.96 1nyqA1 VAL 330 H 0.17 0.36 0.27 -0.55 8.24 8.50 1nyqA1 VAL 330 HA 0.17 0.28 0.81 -0.75 4.13 4.64 1nyqA1 VAL 330 HB 0.17 0.03 -0.25 -0.04 2.12 2.04 1nyqA1 VAL 330 HG13 0.34 0.02 -0.11 -0.04 0.97 1.17 1nyqA1 VAL 330 HG23 0.33 0.03 -0.04 -0.04 0.95 1.24 1nyqA1 LEU 331 H 0.12 0.24 0.05 -0.55 8.37 8.23 1nyqA1 LEU 331 HA 0.04 0.16 0.88 -0.75 4.35 4.68 1nyqA1 LEU 331 HB2 -0.10 -0.06 0.17 -0.04 1.64 1.61 1nyqA1 LEU 331 HB3 -0.13 0.08 0.03 -0.04 1.64 1.59 1nyqA1 LEU 331 HG -0.12 0.00 -0.04 -0.04 1.64 1.45 1nyqA1 LEU 331 HD13 -0.87 0.00 -0.04 -0.04 0.93 -0.02 1nyqA1 LEU 331 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.68 1nyqA1 ARG 332 H 0.12 0.23 0.11 -0.55 8.46 8.36 1nyqA1 ARG 332 HA -0.19 -0.00 0.32 -0.75 4.34 3.71 1nyqA1 ARG 332 HB2 0.15 0.16 -0.01 -0.04 1.90 2.17 1nyqA1 ARG 332 HB3 0.39 -0.08 -0.05 -0.04 1.80 2.03 1nyqA1 ARG 332 HG2 0.05 0.19 0.02 -0.04 1.67 1.89 1nyqA1 ARG 332 HG3 0.01 -0.01 0.07 -0.04 1.67 1.69 1nyqA1 ARG 332 HD2 -0.13 -0.07 -0.10 -0.04 3.22 2.88 1nyqA1 ARG 332 HD3 -0.32 0.11 0.01 -0.04 3.22 2.98 1nyqA1 PRO 333 HA 0.03 0.21 0.61 -0.51 4.44 4.78 1nyqA1 PRO 333 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 1nyqA1 PRO 333 HB3 0.11 0.17 0.17 -0.04 2.02 2.43 1nyqA1 PRO 333 HG2 -0.27 -0.05 -0.22 -0.04 2.03 1.46 1nyqA1 PRO 333 HG3 -0.08 -0.02 -0.05 -0.04 2.03 1.84 1nyqA1 PRO 333 HD2 -0.56 -0.03 0.15 -0.04 3.68 3.19 1nyqA1 PRO 333 HD3 -0.24 0.23 0.16 -0.04 3.65 3.75 1nyqA1 MET 334 H -0.09 0.13 -0.37 -0.55 8.47 7.58 1nyqA1 MET 334 HA 0.01 0.12 0.37 -0.75 4.52 4.26 1nyqA1 MET 334 HB2 -0.17 -0.04 -0.19 -0.04 2.15 1.71 1nyqA1 MET 334 HB3 0.08 -0.17 -0.11 -0.04 2.03 1.79 1nyqA1 MET 334 HG2 0.06 0.07 0.13 -0.04 2.63 2.86 1nyqA1 MET 334 HG3 -0.12 0.12 -0.27 -0.04 2.56 2.25 1nyqA1 MET 334 HE3 0.17 0.02 -0.06 -0.04 2.10 2.19 1nyqA1 ASN 335 H 0.03 0.17 -0.00 -0.55 8.53 8.18 1nyqA1 ASN 335 HA -0.06 0.18 0.51 -0.75 4.76 4.64 1nyqA1 ASN 335 HB2 -0.04 0.01 -0.07 -0.04 2.88 2.74 1nyqA1 ASN 335 HB3 -0.45 0.03 -0.05 -0.04 2.79 2.28 1nyqA1 ASN 335 HD21 -0.04 0.12 -0.08 -0.04 7.03 6.99 1nyqA1 ASN 335 HD22 -0.04 -0.02 -0.04 -0.04 7.74 7.60 1nyqA1 CYS 336 H 0.03 0.04 -0.19 -0.55 8.50 7.83 1nyqA1 CYS 336 HA -1.37 0.07 0.18 -0.75 4.58 2.70 1nyqA1 CYS 336 HB2 -0.05 0.06 -0.02 -0.04 2.97 2.92 1nyqA1 CYS 336 HB3 -0.42 0.03 -0.07 -0.04 2.97 2.46 1nyqA1 PRO 337 HA -0.38 0.06 0.29 -0.51 4.44 3.89 1nyqA1 PRO 337 HB2 -0.20 0.04 -0.11 -0.04 2.28 1.97 1nyqA1 PRO 337 HB3 0.07 0.02 -0.02 -0.04 2.02 2.04 1nyqA1 PRO 337 HG2 0.21 -0.05 -0.15 -0.04 2.03 2.00 1nyqA1 PRO 337 HG3 0.51 0.05 -0.12 -0.04 2.03 2.43 1nyqA1 PRO 337 HD2 -0.01 -0.03 -0.65 -0.04 3.68 2.95 1nyqA1 PRO 337 HD3 0.05 0.09 -0.08 -0.04 3.65 3.66 1nyqA1 HIS 338 H 0.13 0.19 -0.14 -0.55 8.41 8.04 1nyqA1 HIS 338 HA -0.02 -0.01 0.35 -0.75 4.63 4.20 1nyqA1 HIS 338 HB2 -0.04 0.09 0.07 -0.04 3.26 3.34 1nyqA1 HIS 338 HB3 0.06 -0.00 -0.04 -0.04 3.20 3.17 1nyqA1 HIS 338 HD2 0.04 -0.03 0.01 -0.04 6.97 6.95 1nyqA1 HIS 338 HE1 0.19 -0.10 -0.21 -0.04 7.75 7.59 1nyqA1 HIS 339 H 0.04 0.47 -0.26 -0.55 8.41 8.12 1nyqA1 HIS 339 HA 0.02 -0.03 0.25 -0.75 4.63 4.12 1nyqA1 HIS 339 HB2 -0.25 0.16 0.01 -0.04 3.26 3.14 1nyqA1 HIS 339 HB3 0.03 -0.01 -0.05 -0.04 3.20 3.12 1nyqA1 HIS 339 HD2 0.05 -0.06 -0.20 -0.04 6.97 6.71 1nyqA1 HIS 339 HE1 0.03 -0.01 -0.40 -0.04 7.75 7.32 1nyqA1 MET 340 H -0.16 0.46 -0.30 -0.55 8.47 7.92 1nyqA1 MET 340 HA 0.09 -0.00 0.38 -0.75 4.52 4.24 1nyqA1 MET 340 HB2 -0.67 0.16 0.17 -0.04 2.15 1.77 1nyqA1 MET 340 HB3 -0.82 -0.00 -0.01 -0.04 2.03 1.16 1nyqA1 MET 340 HG2 -1.42 -0.04 -0.12 -0.04 2.63 1.02 1nyqA1 MET 340 HG3 -0.27 0.02 -0.10 -0.04 2.56 2.16 1nyqA1 MET 340 HE3 -0.16 0.01 -0.17 -0.04 2.10 1.74 1nyqA1 MET 341 H -0.15 0.44 0.03 -0.55 8.47 8.24 1nyqA1 MET 341 HA 0.01 -0.01 0.34 -0.75 4.52 4.11 1nyqA1 MET 341 HB2 0.00 0.24 0.20 -0.04 2.15 2.54 1nyqA1 MET 341 HB3 0.01 -0.06 0.02 -0.04 2.03 1.96 1nyqA1 MET 341 HG2 -0.11 0.15 0.06 -0.04 2.63 2.69 1nyqA1 MET 341 HG3 -0.05 -0.12 -0.00 -0.04 2.56 2.35 1nyqA1 MET 341 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.07 1nyqA1 ILE 342 H 0.03 0.41 -0.31 -0.55 8.25 7.84 1nyqA1 ILE 342 HA -0.00 -0.01 0.43 -0.75 4.18 3.84 1nyqA1 ILE 342 HB 0.01 0.12 0.11 -0.04 1.89 2.09 1nyqA1 ILE 342 HG12 0.08 -0.02 -0.08 -0.04 1.49 1.43 1nyqA1 ILE 342 HG13 0.07 -0.07 -0.11 -0.04 1.21 1.05 1nyqA1 ILE 342 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.65 1nyqA1 ILE 342 HD13 0.02 0.00 -0.02 -0.04 0.88 0.85 1nyqA1 TYR 343 H -0.02 0.45 -0.06 -0.55 8.29 8.10 1nyqA1 TYR 343 HA -0.22 -0.03 0.31 -0.75 4.56 3.87 1nyqA1 TYR 343 HB2 -1.16 -0.05 0.14 -0.04 3.06 1.95 1nyqA1 TYR 343 HB3 -0.39 0.17 0.22 -0.04 2.98 2.93 1nyqA1 TYR 343 HD2 -0.55 -0.02 -0.08 -0.04 7.15 6.47 1nyqA1 TYR 343 HE2 -0.20 -0.07 -0.01 -0.04 6.85 6.53 1nyqA1 ALA 344 H 0.04 0.52 -0.18 -0.55 8.40 8.22 1nyqA1 ALA 344 HA -0.06 -0.01 0.38 -0.75 4.34 3.90 1nyqA1 ALA 344 HB3 0.05 -0.01 0.03 -0.04 1.41 1.44 1nyqA1 ASN 345 H -0.05 0.55 -0.09 -0.55 8.53 8.39 1nyqA1 ASN 345 HA -0.06 -0.14 0.35 -0.75 4.76 4.15 1nyqA1 ASN 345 HB2 -0.05 0.07 0.22 -0.04 2.88 3.08 1nyqA1 ASN 345 HB3 -0.09 0.07 0.01 -0.04 2.79 2.74 1nyqA1 ASN 345 HD21 -0.04 -0.11 -0.04 -0.04 7.03 6.80 1nyqA1 ASN 345 HD22 -0.07 0.06 -0.14 -0.04 7.74 7.55 1nyqA1 LYS 346 H -0.29 0.48 -0.22 -0.55 8.42 7.83 1nyqA1 LYS 346 HA -0.17 -0.01 0.61 -0.75 4.32 4.00 1nyqA1 LYS 346 HB2 -0.17 -0.10 0.17 -0.04 1.87 1.73 1nyqA1 LYS 346 HB3 -0.14 -0.03 -0.13 -0.04 1.79 1.45 1nyqA1 LYS 346 HG2 -0.23 -0.02 -0.05 -0.04 1.46 1.12 1nyqA1 LYS 346 HG3 -0.49 0.34 -0.25 -0.04 1.46 1.02 1nyqA1 LYS 346 HD2 -0.12 -0.07 -0.02 -0.04 1.69 1.44 1nyqA1 LYS 346 HD3 -0.09 -0.06 -0.03 -0.04 1.68 1.45 1nyqA1 LYS 346 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1nyqA1 LYS 346 HE3 -0.05 0.08 -0.02 -0.04 2.99 2.96 1nyqA1 PRO 347 HA -0.26 0.09 0.36 -0.51 4.44 4.13 1nyqA1 PRO 347 HB2 -0.12 -0.04 -0.03 -0.04 2.28 2.05 1nyqA1 PRO 347 HB3 -0.07 -0.03 0.09 -0.04 2.02 1.96 1nyqA1 PRO 347 HG2 -0.07 -0.01 0.07 -0.04 2.03 1.98 1nyqA1 PRO 347 HG3 -0.09 0.06 0.09 -0.04 2.03 2.04 1nyqA1 PRO 347 HD2 -0.16 0.06 0.17 -0.04 3.68 3.71 1nyqA1 PRO 347 HD3 -0.14 0.14 0.26 -0.04 3.65 3.87 1nyqA1 HIS 348 H -0.05 0.13 0.08 -0.55 8.41 8.03 1nyqA1 HIS 348 HA -0.07 0.08 0.63 -0.75 4.63 4.51 1nyqA1 HIS 348 HB2 -0.05 0.02 0.11 -0.04 3.26 3.29 1nyqA1 HIS 348 HB3 -0.00 -0.05 -0.04 -0.04 3.20 3.06 1nyqA1 HIS 348 HD2 -1.79 -0.07 -0.02 -0.04 6.97 5.04 1nyqA1 HIS 348 HE1 -0.22 -0.13 0.02 -0.04 7.75 7.37 1nyqA1 SER 349 H 0.08 0.19 0.13 -0.55 8.46 8.31 1nyqA1 SER 349 HA 0.20 0.20 0.67 -0.75 4.49 4.80 1nyqA1 SER 349 HB2 0.06 0.11 0.12 -0.04 3.95 4.20 1nyqA1 SER 349 HB3 -0.02 0.03 0.15 -0.04 3.93 4.05 1nyqA1 TYR 350 H 0.57 0.80 0.34 -0.55 8.29 9.45 1nyqA1 TYR 350 HA 0.03 0.06 0.38 -0.75 4.56 4.27 1nyqA1 TYR 350 HB2 0.16 -0.05 0.03 -0.04 3.06 3.15 1nyqA1 TYR 350 HB3 0.47 0.08 -0.11 -0.04 2.98 3.39 1nyqA1 TYR 350 HD2 0.08 0.19 0.01 -0.04 7.15 7.39 1nyqA1 TYR 350 HE2 0.04 0.05 -0.07 -0.04 6.85 6.83 1nyqA1 ARG 351 H -0.62 -0.02 -0.66 -0.55 8.46 6.60 1nyqA1 ARG 351 HA -0.60 0.13 0.53 -0.75 4.34 3.65 1nyqA1 ARG 351 HB2 -0.74 -0.06 0.03 -0.04 1.90 1.09 1nyqA1 ARG 351 HB3 -0.26 0.05 -0.06 -0.04 1.80 1.48 1nyqA1 ARG 351 HG2 -0.18 0.05 0.07 -0.04 1.67 1.57 1nyqA1 ARG 351 HG3 -0.32 -0.02 0.03 -0.04 1.67 1.32 1nyqA1 ARG 351 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.16 1nyqA1 ARG 351 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1nyqA1 GLU 352 H -0.15 0.61 -0.17 -0.55 8.60 8.34 1nyqA1 GLU 352 HA -0.11 0.22 0.88 -0.75 4.29 4.53 1nyqA1 GLU 352 HB2 -0.07 0.06 0.10 -0.04 2.09 2.14 1nyqA1 GLU 352 HB3 -0.06 -0.08 0.00 -0.04 1.99 1.81 1nyqA1 GLU 352 HG2 -0.00 0.00 0.17 -0.04 2.34 2.47 1nyqA1 GLU 352 HG3 -0.05 0.10 -0.16 -0.04 2.34 2.18 1nyqA1 LEU 353 H -0.15 0.05 -0.33 -0.55 8.37 7.39 1nyqA1 LEU 353 HA -0.10 0.04 0.11 -0.75 4.35 3.65 1nyqA1 LEU 353 HB2 -0.23 0.05 0.07 -0.04 1.64 1.48 1nyqA1 LEU 353 HB3 -0.23 -0.06 -0.12 -0.04 1.64 1.19 1nyqA1 LEU 353 HG -0.55 -0.10 -0.12 -0.04 1.64 0.84 1nyqA1 LEU 353 HD13 -0.18 0.07 -0.34 -0.04 0.93 0.44 1nyqA1 LEU 353 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 1nyqA1 PRO 354 HA -0.11 0.25 1.17 -0.51 4.44 5.24 1nyqA1 PRO 354 HB2 -0.11 0.06 0.21 -0.04 2.28 2.39 1nyqA1 PRO 354 HB3 -0.11 -0.04 0.13 -0.04 2.02 1.96 1nyqA1 PRO 354 HG2 -0.09 0.01 0.05 -0.04 2.03 1.96 1nyqA1 PRO 354 HG3 -0.10 -0.10 0.01 -0.04 2.03 1.80 1nyqA1 PRO 354 HD2 -0.11 0.14 -0.07 -0.04 3.68 3.59 1nyqA1 PRO 354 HD3 -0.13 -0.01 -0.11 -0.04 3.65 3.36 1nyqA1 ILE 355 H -0.05 0.79 0.37 -0.55 8.25 8.81 1nyqA1 ILE 355 HA -0.12 0.17 0.87 -0.75 4.18 4.34 1nyqA1 ILE 355 HB -0.04 0.02 0.19 -0.04 1.89 2.02 1nyqA1 ILE 355 HG12 -0.19 0.01 -0.01 -0.04 1.49 1.25 1nyqA1 ILE 355 HG13 -0.16 0.14 -0.32 -0.04 1.21 0.83 1nyqA1 ILE 355 HG23 -0.15 -0.03 -0.15 -0.04 0.93 0.57 1nyqA1 ILE 355 HD13 -0.61 -0.03 -0.07 -0.04 0.88 0.13 1nyqA1 ARG 356 H -0.14 0.29 0.15 -0.55 8.46 8.20 1nyqA1 ARG 356 HA -0.05 0.19 1.11 -0.75 4.34 4.83 1nyqA1 ARG 356 HB2 -0.51 -0.09 -0.04 -0.04 1.90 1.22 1nyqA1 ARG 356 HB3 -0.51 -0.05 -0.10 -0.04 1.80 1.10 1nyqA1 ARG 356 HG2 -0.26 -0.06 -0.07 -0.04 1.67 1.23 1nyqA1 ARG 356 HG3 -0.45 0.30 0.16 -0.04 1.67 1.64 1nyqA1 ARG 356 HD2 -1.03 -0.03 -0.13 -0.04 3.22 1.99 1nyqA1 ARG 356 HD3 -0.40 -0.12 -0.20 -0.04 3.22 2.45 1nyqA1 ILE 357 H 0.03 0.45 0.17 -0.55 8.25 8.35 1nyqA1 ILE 357 HA -0.17 0.32 0.78 -0.75 4.18 4.36 1nyqA1 ILE 357 HB -0.17 -0.07 0.21 -0.04 1.89 1.82 1nyqA1 ILE 357 HG12 -0.03 0.05 0.01 -0.04 1.49 1.48 1nyqA1 ILE 357 HG13 -0.14 0.02 0.00 -0.04 1.21 1.05 1nyqA1 ILE 357 HG23 -0.74 -0.01 -0.11 -0.04 0.93 0.03 1nyqA1 ILE 357 HD13 -0.13 -0.01 -0.29 -0.04 0.88 0.41 1nyqA1 ALA 358 H -0.26 0.63 0.23 -0.55 8.40 8.45 1nyqA1 ALA 358 HA -0.10 0.13 1.06 -0.75 4.34 4.67 1nyqA1 ALA 358 HB3 -0.62 -0.00 -0.11 -0.04 1.41 0.64 1nyqA1 GLU 359 H -0.04 0.89 0.27 -0.55 8.60 9.17 1nyqA1 GLU 359 HA 0.06 0.11 0.56 -0.75 4.29 4.26 1nyqA1 GLU 359 HB2 0.22 0.13 -0.35 -0.04 2.09 2.06 1nyqA1 GLU 359 HB3 0.20 -0.12 -0.14 -0.04 1.99 1.89 1nyqA1 GLU 359 HG2 0.01 -0.06 -0.33 -0.04 2.34 1.92 1nyqA1 GLU 359 HG3 -0.04 0.25 0.11 -0.04 2.34 2.61 1nyqA1 LEU 360 H -0.01 0.24 0.07 -0.55 8.37 8.12 1nyqA1 LEU 360 HA -0.02 0.19 0.68 -0.75 4.35 4.45 1nyqA1 LEU 360 HB2 -0.06 -0.00 0.19 -0.04 1.64 1.73 1nyqA1 LEU 360 HB3 -0.05 -0.02 0.19 -0.04 1.64 1.72 1nyqA1 LEU 360 HG -0.06 -0.01 -0.04 -0.04 1.64 1.49 1nyqA1 LEU 360 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 1nyqA1 LEU 360 HD23 -0.09 0.01 0.03 -0.04 0.89 0.80 1nyqA1 GLY 361 H -0.02 0.38 -0.32 -0.55 8.43 7.93 1nyqA1 GLY 361 HA2 -0.02 0.05 0.42 -0.51 4.01 3.94 1nyqA1 GLY 361 HA3 -0.05 -0.01 0.20 -0.51 4.01 3.64 1nyqA1 THR 362 H -0.03 0.14 0.18 -0.55 8.28 8.03 1nyqA1 THR 362 HA -0.07 0.21 0.81 -0.75 4.39 4.59 1nyqA1 THR 362 HB 0.00 -0.04 0.17 -0.04 4.32 4.41 1nyqA1 THR 362 HG23 -0.07 -0.00 -0.11 -0.04 1.22 1.00 1nyqA1 MET 363 H -0.13 0.77 0.44 -0.55 8.47 9.01 1nyqA1 MET 363 HA -0.02 0.32 0.92 -0.75 4.52 4.99 1nyqA1 MET 363 HB2 -0.03 -0.04 -0.10 -0.04 2.15 1.94 1nyqA1 MET 363 HB3 -0.01 0.03 -0.17 -0.04 2.03 1.84 1nyqA1 MET 363 HG2 -0.03 -0.07 -0.47 -0.04 2.63 2.02 1nyqA1 MET 363 HG3 -0.04 0.04 -0.46 -0.04 2.56 2.06 1nyqA1 MET 363 HE3 0.02 0.02 -0.14 -0.04 2.10 1.96 1nyqA1 HIS 364 H 0.06 0.42 0.12 -0.55 8.41 8.47 1nyqA1 HIS 364 HA -0.07 0.48 1.12 -0.75 4.63 5.41 1nyqA1 HIS 364 HB2 -0.48 -0.03 0.04 -0.04 3.26 2.75 1nyqA1 HIS 364 HB3 -1.08 -0.02 -0.09 -0.04 3.20 1.98 1nyqA1 HIS 364 HD2 -0.23 -0.02 -0.14 -0.04 6.97 6.54 1nyqA1 HIS 364 HE1 -0.07 -0.01 -0.11 -0.04 7.75 7.52 1nyqA1 ARG 365 H 0.26 0.55 0.29 -0.55 8.46 9.00 1nyqA1 ARG 365 HA 0.41 0.35 1.03 -0.75 4.34 5.38 1nyqA1 ARG 365 HB2 0.21 0.01 0.12 -0.04 1.90 2.20 1nyqA1 ARG 365 HB3 0.28 -0.02 0.00 -0.04 1.80 2.02 1nyqA1 ARG 365 HG2 0.23 0.07 -0.04 -0.04 1.67 1.89 1nyqA1 ARG 365 HG3 0.14 -0.07 -0.42 -0.04 1.67 1.27 1nyqA1 ARG 365 HD2 0.17 -0.03 -0.06 -0.04 3.22 3.26 1nyqA1 ARG 365 HD3 0.33 -0.05 -0.03 -0.04 3.22 3.43 1nyqA1 TYR 366 H 0.44 0.76 -0.03 -0.55 8.29 8.91 1nyqA1 TYR 366 HA -0.21 -0.01 0.38 -0.75 4.56 3.97 1nyqA1 TYR 366 HB2 -0.18 0.00 -0.39 -0.04 3.06 2.46 1nyqA1 TYR 366 HB3 -0.03 0.12 0.15 -0.04 2.98 3.18 1nyqA1 TYR 366 HD2 -0.20 0.00 -0.37 -0.04 7.15 6.54 1nyqA1 TYR 366 HE2 -0.12 -0.07 -0.07 -0.04 6.85 6.55 1nyqA1 GLU 367 H 0.10 0.29 0.24 -0.55 8.60 8.68 1nyqA1 GLU 367 HA 0.15 0.08 0.63 -0.75 4.29 4.40 1nyqA1 GLU 367 HB2 0.09 -0.04 -0.07 -0.04 2.09 2.03 1nyqA1 GLU 367 HB3 0.08 -0.04 -0.11 -0.04 1.99 1.88 1nyqA1 GLU 367 HG2 0.16 0.09 -0.19 -0.04 2.34 2.36 1nyqA1 GLU 367 HG3 0.10 0.09 -0.16 -0.04 2.34 2.34 1nyqA1 ALA 368 H 0.11 0.13 0.11 -0.55 8.40 8.21 1nyqA1 ALA 368 HA 0.15 0.08 0.36 -0.75 4.34 4.18 1nyqA1 ALA 368 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 1nyqA1 SER 369 H 0.09 0.16 0.19 -0.55 8.46 8.35 1nyqA1 SER 369 HA 0.03 0.14 0.40 -0.75 4.49 4.30 1nyqA1 SER 369 HB2 0.02 0.03 0.04 -0.04 3.95 3.99 1nyqA1 SER 369 HB3 0.03 0.06 0.15 -0.04 3.93 4.12 1nyqA1 GLY 370 H 0.03 0.02 -0.35 -0.55 8.43 7.59 1nyqA1 GLY 370 HA2 -0.00 0.14 0.45 -0.51 4.01 4.09 1nyqA1 GLY 370 HA3 -0.01 0.00 0.21 -0.51 4.01 3.70 1nyqA1 ALA 371 H 0.03 0.41 -0.40 -0.55 8.40 7.89 1nyqA1 ALA 371 HA -0.00 0.08 0.49 -0.75 4.34 4.15 1nyqA1 ALA 371 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 1nyqA1 VAL 372 H 0.03 0.17 -0.36 -0.55 8.24 7.53 1nyqA1 VAL 372 HA 0.03 0.14 0.32 -0.75 4.13 3.86 1nyqA1 VAL 372 HB 0.02 0.29 0.16 -0.04 2.12 2.55 1nyqA1 VAL 372 HG13 0.02 -0.07 -0.15 -0.04 0.97 0.73 1nyqA1 VAL 372 HG23 0.03 0.02 -0.11 -0.04 0.95 0.84 1nyqA1 SER 373 H 0.03 0.48 0.29 -0.55 8.46 8.71 1nyqA1 SER 373 HA 0.02 0.07 0.77 -0.75 4.49 4.60 1nyqA1 SER 373 HB2 0.01 0.18 -0.04 -0.04 3.95 4.07 1nyqA1 SER 373 HB3 0.04 -0.10 0.20 -0.04 3.93 4.03 1nyqA1 GLY 374 H 0.03 0.15 0.01 -0.55 8.43 8.07 1nyqA1 GLY 374 HA2 0.02 -0.05 0.25 -0.51 4.01 3.73 1nyqA1 GLY 374 HA3 0.07 0.06 0.24 -0.51 4.01 3.87 1nyqA1 LEU 375 H -0.12 0.09 -0.01 -0.55 8.37 7.78 1nyqA1 LEU 375 HA -0.23 -0.03 0.25 -0.75 4.35 3.58 1nyqA1 LEU 375 HB2 -0.04 0.11 -0.28 -0.04 1.64 1.39 1nyqA1 LEU 375 HB3 -0.35 0.12 -0.04 -0.04 1.64 1.33 1nyqA1 LEU 375 HG -2.11 -0.05 -0.23 -0.04 1.64 -0.79 1nyqA1 LEU 375 HD13 -1.14 0.03 -0.13 -0.04 0.93 -0.35 1nyqA1 LEU 375 HD23 -1.10 -0.02 -0.04 -0.04 0.89 -0.32 1nyqA1 GLN 376 H 0.08 0.78 -0.57 -0.55 8.47 8.21 1nyqA1 GLN 376 HA -0.12 0.08 0.64 -0.75 4.36 4.21 1nyqA1 GLN 376 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 1nyqA1 GLN 376 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 1nyqA1 GLN 376 HG2 -0.12 0.01 0.04 -0.04 2.40 2.30 1nyqA1 GLN 376 HG3 -0.06 -0.11 -0.01 -0.04 2.39 2.17 1nyqA1 GLN 376 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.81 1nyqA1 GLN 376 HE22 -0.05 -0.03 -0.09 -0.04 7.69 7.48 1nyqA1 ARG 377 H 0.02 0.65 -0.07 -0.55 8.46 8.51 1nyqA1 ARG 377 HA 0.02 0.12 0.62 -0.75 4.34 4.35 1nyqA1 ARG 377 HB2 0.01 0.04 -0.04 -0.04 1.90 1.87 1nyqA1 ARG 377 HB3 0.02 -0.04 0.21 -0.04 1.80 1.95 1nyqA1 ARG 377 HG2 0.03 0.17 -0.14 -0.04 1.67 1.69 1nyqA1 ARG 377 HG3 0.04 -0.06 -0.38 -0.04 1.67 1.23 1nyqA1 ARG 377 HD2 0.06 -0.06 -0.10 -0.04 3.22 3.08 1nyqA1 ARG 377 HD3 0.05 0.04 -0.01 -0.04 3.22 3.26 1nyqA1 VAL 378 H 0.03 0.22 -0.06 -0.55 8.24 7.88 1nyqA1 VAL 378 HA 0.04 0.05 0.82 -0.75 4.13 4.29 1nyqA1 VAL 378 HB 0.03 0.23 0.13 -0.04 2.12 2.46 1nyqA1 VAL 378 HG13 -0.02 -0.05 -0.33 -0.04 0.97 0.53 1nyqA1 VAL 378 HG23 0.03 -0.00 -0.33 -0.04 0.95 0.61 1nyqA1 ARG 379 H 0.08 0.54 0.38 -0.55 8.46 8.91 1nyqA1 ARG 379 HA 0.18 0.27 0.84 -0.75 4.34 4.87 1nyqA1 ARG 379 HB2 0.19 -0.02 0.11 -0.04 1.90 2.14 1nyqA1 ARG 379 HB3 0.48 -0.04 0.01 -0.04 1.80 2.20 1nyqA1 ARG 379 HG2 0.12 0.01 0.17 -0.04 1.67 1.92 1nyqA1 ARG 379 HG3 0.09 -0.11 0.04 -0.04 1.67 1.65 1nyqA1 ARG 379 HD2 0.05 0.38 0.23 -0.04 3.22 3.84 1nyqA1 ARG 379 HD3 0.11 -0.05 0.02 -0.04 3.22 3.25 1nyqA1 GLY 380 H 0.08 0.26 0.20 -0.55 8.43 8.42 1nyqA1 GLY 380 HA2 -0.54 0.18 0.78 -0.51 4.01 3.92 1nyqA1 GLY 380 HA3 -0.10 -0.02 0.32 -0.51 4.01 3.70 1nyqA1 MET 381 H -0.30 0.68 0.35 -0.55 8.47 8.66 1nyqA1 MET 381 HA 0.01 0.08 0.75 -0.75 4.52 4.60 1nyqA1 MET 381 HB2 0.02 -0.17 0.00 -0.04 2.15 1.96 1nyqA1 MET 381 HB3 0.00 0.06 -0.40 -0.04 2.03 1.66 1nyqA1 MET 381 HG2 -0.07 0.41 0.10 -0.04 2.63 3.02 1nyqA1 MET 381 HG3 -0.01 -0.12 -0.30 -0.04 2.56 2.08 1nyqA1 MET 381 HE3 0.05 0.04 -0.17 -0.04 2.10 1.98 1nyqA1 THR 382 H 0.03 0.05 0.16 -0.55 8.28 7.97 1nyqA1 THR 382 HA -0.04 0.41 1.20 -0.75 4.39 5.20 1nyqA1 THR 382 HB -0.04 -0.11 0.09 -0.04 4.32 4.22 1nyqA1 THR 382 HG23 -0.05 0.02 -0.43 -0.04 1.22 0.71 1nyqA1 LEU 383 H -0.02 0.72 0.17 -0.55 8.37 8.69 1nyqA1 LEU 383 HA -0.00 0.12 0.77 -0.75 4.35 4.48 1nyqA1 LEU 383 HB2 0.00 -0.00 -0.06 -0.04 1.64 1.54 1nyqA1 LEU 383 HB3 -0.02 -0.00 0.08 -0.04 1.64 1.66 1nyqA1 LEU 383 HG -0.02 0.04 -0.75 -0.04 1.64 0.87 1nyqA1 LEU 383 HD13 0.01 0.03 -0.34 -0.04 0.93 0.60 1nyqA1 LEU 383 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 1nyqA1 ASN 384 H -0.03 0.73 0.12 -0.55 8.53 8.81 1nyqA1 ASN 384 HA -0.04 0.06 0.55 -0.75 4.76 4.57 1nyqA1 ASN 384 HB2 -0.09 0.07 0.06 -0.04 2.88 2.88 1nyqA1 ASN 384 HB3 -0.07 0.10 0.05 -0.04 2.79 2.82 1nyqA1 ASN 384 HD21 -0.13 -0.01 -0.10 -0.04 7.03 6.76 1nyqA1 ASN 384 HD22 -0.06 0.10 -0.08 -0.04 7.74 7.66 1nyqA1 ASP 385 H -0.03 0.71 0.24 -0.55 8.40 8.77 1nyqA1 ASP 385 HA -0.08 0.20 0.76 -0.75 4.63 4.76 1nyqA1 ASP 385 HB2 -0.03 -0.08 -0.03 -0.04 2.71 2.52 1nyqA1 ASP 385 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 1nyqA1 SER 386 H -0.24 0.31 0.33 -0.55 8.46 8.31 1nyqA1 SER 386 HA 0.03 0.23 0.60 -0.75 4.49 4.60 1nyqA1 SER 386 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 1nyqA1 SER 386 HB3 0.06 -0.03 -0.08 -0.04 3.93 3.83 1nyqA1 HIS 387 H 0.08 0.62 0.20 -0.55 8.41 8.77 1nyqA1 HIS 387 HA -0.18 0.25 1.04 -0.75 4.63 4.98 1nyqA1 HIS 387 HB2 0.00 0.02 0.14 -0.04 3.26 3.38 1nyqA1 HIS 387 HB3 -0.49 0.02 -0.06 -0.04 3.20 2.64 1nyqA1 HIS 387 HD2 -1.44 0.01 -0.09 -0.04 6.97 5.40 1nyqA1 HIS 387 HE1 -0.19 -0.14 -0.31 -0.04 7.75 7.06 1nyqA1 ILE 388 H -0.13 0.45 0.25 -0.55 8.25 8.27 1nyqA1 ILE 388 HA -0.07 0.17 0.74 -0.75 4.18 4.26 1nyqA1 ILE 388 HB -0.13 -0.11 0.14 -0.04 1.89 1.76 1nyqA1 ILE 388 HG12 -0.18 0.00 -0.08 -0.04 1.49 1.19 1nyqA1 ILE 388 HG13 -0.34 0.08 -0.11 -0.04 1.21 0.80 1nyqA1 ILE 388 HG23 -0.14 0.01 -0.27 -0.04 0.93 0.49 1nyqA1 ILE 388 HD13 -0.05 -0.03 -0.22 -0.04 0.88 0.53 1nyqA1 PHE 389 H 0.14 1.27 0.53 -0.55 8.34 9.73 1nyqA1 PHE 389 HA -0.24 0.11 0.92 -0.75 4.62 4.66 1nyqA1 PHE 389 HB2 -0.24 0.04 0.33 -0.04 3.15 3.24 1nyqA1 PHE 389 HB3 -0.45 -0.04 0.05 -0.04 3.06 2.58 1nyqA1 PHE 389 HD2 -0.55 0.09 0.00 -0.04 7.28 6.78 1nyqA1 PHE 389 HE2 -0.28 -0.03 -0.06 -0.04 7.38 6.97 1nyqA1 PHE 389 HZ -0.21 -0.05 -0.18 -0.04 7.32 6.83 1nyqA1 VAL 390 H -0.16 0.92 0.39 -0.55 8.24 8.84 1nyqA1 VAL 390 HA -0.12 0.32 0.97 -0.75 4.13 4.55 1nyqA1 VAL 390 HB -0.10 -0.12 -0.06 -0.04 2.12 1.80 1nyqA1 VAL 390 HG13 -0.10 0.03 -0.30 -0.04 0.97 0.56 1nyqA1 VAL 390 HG23 -0.13 0.02 -0.32 -0.04 0.95 0.48 1nyqA1 ARG 391 H -0.15 0.14 0.10 -0.55 8.46 8.00 1nyqA1 ARG 391 HA -0.13 0.25 0.74 -0.75 4.34 4.45 1nyqA1 ARG 391 HB2 -0.15 -0.05 0.07 -0.04 1.90 1.72 1nyqA1 ARG 391 HB3 -0.12 -0.05 0.03 -0.04 1.80 1.62 1nyqA1 ARG 391 HG2 -1.55 0.06 -0.04 -0.04 1.67 0.10 1nyqA1 ARG 391 HG3 -0.49 0.07 -0.04 -0.04 1.67 1.17 1nyqA1 ARG 391 HD2 -0.11 -0.09 -0.01 -0.04 3.22 2.98 1nyqA1 ARG 391 HD3 -0.43 -0.05 0.00 -0.04 3.22 2.70 1nyqA1 PRO 392 HA 0.08 0.06 0.31 -0.51 4.44 4.38 1nyqA1 PRO 392 HB2 0.07 -0.01 0.06 -0.04 2.28 2.36 1nyqA1 PRO 392 HB3 0.10 0.05 0.08 -0.04 2.02 2.20 1nyqA1 PRO 392 HG2 0.16 0.04 0.09 -0.04 2.03 2.28 1nyqA1 PRO 392 HG3 0.17 0.14 0.12 -0.04 2.03 2.43 1nyqA1 PRO 392 HD2 0.12 0.05 0.13 -0.04 3.68 3.94 1nyqA1 PRO 392 HD3 0.27 0.26 0.25 -0.04 3.65 4.39 1nyqA1 ASP 393 H 0.01 0.06 -0.43 -0.55 8.40 7.50 1nyqA1 ASP 393 HA 0.01 0.11 0.45 -0.75 4.63 4.45 1nyqA1 ASP 393 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 1nyqA1 ASP 393 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 1nyqA1 GLN 394 H -0.04 0.70 -0.10 -0.55 8.47 8.48 1nyqA1 GLN 394 HA -0.02 0.22 1.00 -0.75 4.36 4.81 1nyqA1 GLN 394 HB2 -0.05 0.02 0.17 -0.04 2.15 2.24 1nyqA1 GLN 394 HB3 -0.05 0.05 -0.02 -0.04 2.02 1.97 1nyqA1 GLN 394 HG2 -0.08 0.02 0.15 -0.04 2.40 2.44 1nyqA1 GLN 394 HG3 -0.09 0.02 0.04 -0.04 2.39 2.31 1nyqA1 GLN 394 HE21 -0.10 0.12 -0.03 -0.04 6.97 6.92 1nyqA1 GLN 394 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.55 1nyqA1 ILE 395 H -0.02 0.33 -0.22 -0.55 8.25 7.79 1nyqA1 ILE 395 HA -0.05 0.09 0.19 -0.75 4.18 3.66 1nyqA1 ILE 395 HB -0.02 -0.15 0.13 -0.04 1.89 1.81 1nyqA1 ILE 395 HG12 -0.12 -0.01 -0.18 -0.04 1.49 1.14 1nyqA1 ILE 395 HG13 -0.02 0.22 -0.04 -0.04 1.21 1.33 1nyqA1 ILE 395 HG23 -0.11 0.01 -0.24 -0.04 0.93 0.55 1nyqA1 ILE 395 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1nyqA1 LYS 396 H -0.01 0.19 -0.02 -0.55 8.42 8.02 1nyqA1 LYS 396 HA 0.05 0.04 0.30 -0.75 4.32 3.96 1nyqA1 LYS 396 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 1nyqA1 LYS 396 HB3 0.02 0.06 0.01 -0.04 1.79 1.83 1nyqA1 LYS 396 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 1nyqA1 LYS 396 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 1nyqA1 LYS 396 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.63 1nyqA1 LYS 396 HD3 -0.04 0.06 0.08 -0.04 1.68 1.74 1nyqA1 LYS 396 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1nyqA1 LYS 396 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1nyqA1 GLU 397 H 0.02 0.09 -0.49 -0.55 8.60 7.67 1nyqA1 GLU 397 HA 0.02 0.07 0.33 -0.75 4.29 3.96 1nyqA1 GLU 397 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 1nyqA1 GLU 397 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1nyqA1 GLU 397 HG2 -0.01 0.01 -0.17 -0.04 2.34 2.13 1nyqA1 GLU 397 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.28 1nyqA1 GLU 398 H 0.00 0.57 0.03 -0.55 8.60 8.65 1nyqA1 GLU 398 HA -0.03 0.04 0.44 -0.75 4.29 3.98 1nyqA1 GLU 398 HB2 -0.05 0.01 0.14 -0.04 2.09 2.15 1nyqA1 GLU 398 HB3 -0.02 0.11 0.16 -0.04 1.99 2.20 1nyqA1 GLU 398 HG2 -0.09 0.00 -0.09 -0.04 2.34 2.12 1nyqA1 GLU 398 HG3 -0.06 -0.06 -0.21 -0.04 2.34 1.98 1nyqA1 PHE 399 H 0.14 0.70 -0.25 -0.55 8.34 8.39 1nyqA1 PHE 399 HA -0.06 -0.01 0.33 -0.75 4.62 4.12 1nyqA1 PHE 399 HB2 -0.06 -0.02 -0.17 -0.04 3.15 2.87 1nyqA1 PHE 399 HB3 -0.05 0.11 0.03 -0.04 3.06 3.11 1nyqA1 PHE 399 HD2 -0.07 0.02 -0.18 -0.04 7.28 7.01 1nyqA1 PHE 399 HE2 -0.09 0.02 -0.21 -0.04 7.38 7.06 1nyqA1 PHE 399 HZ -0.09 0.04 0.04 -0.04 7.32 7.27 1nyqA1 LYS 400 H 0.09 0.67 -0.11 -0.55 8.42 8.52 1nyqA1 LYS 400 HA -0.05 -0.02 0.47 -0.75 4.32 3.97 1nyqA1 LYS 400 HB2 0.03 0.13 0.14 -0.04 1.87 2.13 1nyqA1 LYS 400 HB3 0.01 -0.02 0.03 -0.04 1.79 1.78 1nyqA1 LYS 400 HG2 0.06 0.01 -0.03 -0.04 1.46 1.46 1nyqA1 LYS 400 HG3 0.16 -0.06 -0.00 -0.04 1.46 1.52 1nyqA1 LYS 400 HD2 0.06 -0.11 -0.04 -0.04 1.69 1.56 1nyqA1 LYS 400 HD3 0.05 -0.02 -0.21 -0.04 1.68 1.46 1nyqA1 LYS 400 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 1nyqA1 LYS 400 HE3 0.03 0.05 -0.14 -0.04 2.99 2.89 1nyqA1 ARG 401 H -0.04 0.38 -0.38 -0.55 8.46 7.87 1nyqA1 ARG 401 HA -0.03 0.03 0.43 -0.75 4.34 4.01 1nyqA1 ARG 401 HB2 -0.04 0.11 0.21 -0.04 1.90 2.14 1nyqA1 ARG 401 HB3 -0.05 0.04 0.11 -0.04 1.80 1.86 1nyqA1 ARG 401 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.63 1nyqA1 ARG 401 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.61 1nyqA1 ARG 401 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1nyqA1 ARG 401 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1nyqA1 VAL 402 H -0.13 0.47 -0.08 -0.55 8.24 7.95 1nyqA1 VAL 402 HA -0.07 0.01 0.28 -0.75 4.13 3.60 1nyqA1 VAL 402 HB -0.41 0.09 0.04 -0.04 2.12 1.80 1nyqA1 VAL 402 HG13 -0.11 -0.03 -0.08 -0.04 0.97 0.71 1nyqA1 VAL 402 HG23 -0.14 0.06 0.09 -0.04 0.95 0.91 1nyqA1 VAL 403 H -0.30 0.43 -0.28 -0.55 8.24 7.54 1nyqA1 VAL 403 HA -0.23 -0.03 0.29 -0.75 4.13 3.41 1nyqA1 VAL 403 HB -0.16 0.11 0.06 -0.04 2.12 2.08 1nyqA1 VAL 403 HG13 -0.28 -0.02 -0.10 -0.04 0.97 0.53 1nyqA1 VAL 403 HG23 -0.46 0.10 0.03 -0.04 0.95 0.58 1nyqA1 ASN 404 H -0.08 0.56 -0.17 -0.55 8.53 8.30 1nyqA1 ASN 404 HA 0.01 0.00 0.39 -0.75 4.76 4.41 1nyqA1 ASN 404 HB2 -0.02 0.13 0.17 -0.04 2.88 3.12 1nyqA1 ASN 404 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 1nyqA1 ASN 404 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.94 1nyqA1 ASN 404 HD22 -0.00 -0.04 0.00 -0.04 7.74 7.66 1nyqA1 MET 405 H -0.04 0.66 -0.18 -0.55 8.47 8.36 1nyqA1 MET 405 HA 0.00 0.01 0.40 -0.75 4.52 4.18 1nyqA1 MET 405 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.13 1nyqA1 MET 405 HB3 -0.03 0.16 0.15 -0.04 2.03 2.27 1nyqA1 MET 405 HG2 -0.04 0.01 -0.09 -0.04 2.63 2.47 1nyqA1 MET 405 HG3 -0.02 -0.07 -0.21 -0.04 2.56 2.21 1nyqA1 MET 405 HE3 -0.08 0.01 -0.10 -0.04 2.10 1.89 1nyqA1 ILE 406 H -0.07 0.60 -0.07 -0.55 8.25 8.16 1nyqA1 ILE 406 HA -0.03 -0.03 0.36 -0.75 4.18 3.73 1nyqA1 ILE 406 HB -0.13 0.14 0.13 -0.04 1.89 1.99 1nyqA1 ILE 406 HG12 -0.05 -0.08 0.07 -0.04 1.49 1.38 1nyqA1 ILE 406 HG13 -0.10 0.22 0.03 -0.04 1.21 1.32 1nyqA1 ILE 406 HG23 -0.40 -0.00 -0.07 -0.04 0.93 0.42 1nyqA1 ILE 406 HD13 -0.08 -0.04 -0.09 -0.04 0.88 0.63 1nyqA1 ILE 407 H -0.03 0.60 -0.22 -0.55 8.25 8.05 1nyqA1 ILE 407 HA -0.03 -0.02 0.42 -0.75 4.18 3.79 1nyqA1 ILE 407 HB 0.06 0.07 0.24 -0.04 1.89 2.22 1nyqA1 ILE 407 HG12 0.29 -0.02 -0.03 -0.04 1.49 1.69 1nyqA1 ILE 407 HG13 0.28 -0.06 -0.03 -0.04 1.21 1.37 1nyqA1 ILE 407 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 1nyqA1 ILE 407 HD13 0.12 0.07 -0.19 -0.04 0.88 0.84 1nyqA1 ASP 408 H 0.04 0.88 0.06 -0.55 8.40 8.84 1nyqA1 ASP 408 HA 0.10 -0.00 0.42 -0.75 4.63 4.39 1nyqA1 ASP 408 HB2 0.05 0.04 0.17 -0.04 2.71 2.93 1nyqA1 ASP 408 HB3 0.06 -0.06 0.01 -0.04 2.70 2.68 1nyqA1 VAL 409 H 0.12 0.80 0.00 -0.55 8.24 8.62 1nyqA1 VAL 409 HA 0.32 0.02 0.41 -0.75 4.13 4.12 1nyqA1 VAL 409 HB 0.27 0.06 0.09 -0.04 2.12 2.49 1nyqA1 VAL 409 HG13 0.43 -0.02 -0.17 -0.04 0.97 1.17 1nyqA1 VAL 409 HG23 0.15 0.01 -0.04 -0.04 0.95 1.03 1nyqA1 TYR 410 H 0.40 0.60 -0.10 -0.55 8.29 8.64 1nyqA1 TYR 410 HA -0.03 -0.05 0.35 -0.75 4.56 4.07 1nyqA1 TYR 410 HB2 -0.04 0.20 0.14 -0.04 3.06 3.31 1nyqA1 TYR 410 HB3 0.02 0.10 -0.01 -0.04 2.98 3.05 1nyqA1 TYR 410 HD2 -0.41 -0.04 -0.04 -0.04 7.15 6.62 1nyqA1 TYR 410 HE2 -0.09 0.03 -0.02 -0.04 6.85 6.73 1nyqA1 LYS 411 H 0.22 0.37 -0.47 -0.55 8.42 8.00 1nyqA1 LYS 411 HA 0.20 -0.00 0.39 -0.75 4.32 4.16 1nyqA1 LYS 411 HB2 0.15 0.09 0.16 -0.04 1.87 2.23 1nyqA1 LYS 411 HB3 0.12 0.14 0.14 -0.04 1.79 2.15 1nyqA1 LYS 411 HG2 0.10 -0.01 -0.03 -0.04 1.46 1.48 1nyqA1 LYS 411 HG3 0.14 -0.04 0.03 -0.04 1.46 1.55 1nyqA1 LYS 411 HD2 0.07 0.01 0.00 -0.04 1.69 1.73 1nyqA1 LYS 411 HD3 0.07 -0.06 -0.01 -0.04 1.68 1.63 1nyqA1 LYS 411 HE2 0.10 -0.04 -0.03 -0.04 2.99 2.98 1nyqA1 LYS 411 HE3 0.12 0.12 -0.05 -0.04 2.99 3.14 1nyqA1 ASP 412 H 0.17 0.41 -0.13 -0.55 8.40 8.30 1nyqA1 ASP 412 HA 0.01 0.02 0.39 -0.75 4.63 4.30 1nyqA1 ASP 412 HB2 0.21 0.24 0.30 -0.04 2.71 3.42 1nyqA1 ASP 412 HB3 -0.25 -0.05 -0.00 -0.04 2.70 2.35 1nyqA1 PHE 413 H 0.20 0.37 -0.13 -0.55 8.34 8.22 1nyqA1 PHE 413 HA 0.04 0.12 0.63 -0.75 4.62 4.66 1nyqA1 PHE 413 HB2 -1.00 -0.01 0.04 -0.04 3.15 2.14 1nyqA1 PHE 413 HB3 -0.87 -0.04 0.11 -0.04 3.06 2.23 1nyqA1 PHE 413 HD2 -0.01 0.13 -0.01 -0.04 7.28 7.36 1nyqA1 PHE 413 HE2 -0.10 -0.03 -0.03 -0.04 7.38 7.17 1nyqA1 PHE 413 HZ -0.14 -0.05 -0.01 -0.04 7.32 7.08 1nyqA1 GLY 414 H 0.05 0.43 -0.57 -0.55 8.43 7.80 1nyqA1 GLY 414 HA2 0.07 0.06 0.28 -0.51 4.01 3.92 1nyqA1 GLY 414 HA3 -0.87 -0.07 0.37 -0.51 4.01 2.93 1nyqA1 PHE 415 H -0.00 0.48 -0.15 -0.55 8.34 8.11 1nyqA1 PHE 415 HA 0.06 0.05 0.64 -0.75 4.62 4.61 1nyqA1 PHE 415 HB2 -0.04 -0.04 0.10 -0.04 3.15 3.13 1nyqA1 PHE 415 HB3 0.07 -0.02 -0.06 -0.04 3.06 3.01 1nyqA1 PHE 415 HD2 -0.62 0.02 -0.18 -0.04 7.28 6.46 1nyqA1 PHE 415 HE2 -0.33 0.02 -0.05 -0.04 7.38 6.98 1nyqA1 PHE 415 HZ -0.50 -0.02 -0.03 -0.04 7.32 6.73 1nyqA1 GLU 416 H 0.24 0.15 0.20 -0.55 8.60 8.64 1nyqA1 GLU 416 HA 0.27 0.17 0.67 -0.75 4.29 4.64 1nyqA1 GLU 416 HB2 0.11 -0.02 0.11 -0.04 2.09 2.25 1nyqA1 GLU 416 HB3 0.10 -0.05 0.04 -0.04 1.99 2.04 1nyqA1 GLU 416 HG2 0.16 0.20 -0.16 -0.04 2.34 2.49 1nyqA1 GLU 416 HG3 0.11 -0.03 0.02 -0.04 2.34 2.40 1nyqA1 ASP 417 H 0.19 0.08 0.08 -0.55 8.40 8.21 1nyqA1 ASP 417 HA 0.02 0.17 0.90 -0.75 4.63 4.97 1nyqA1 ASP 417 HB2 0.09 0.00 0.18 -0.04 2.71 2.93 1nyqA1 ASP 417 HB3 0.03 -0.00 0.04 -0.04 2.70 2.73 1nyqA1 TYR 418 H -0.14 0.42 0.23 -0.55 8.29 8.26 1nyqA1 TYR 418 HA -0.03 0.10 0.56 -0.75 4.56 4.43 1nyqA1 TYR 418 HB2 0.05 0.05 0.07 -0.04 3.06 3.19 1nyqA1 TYR 418 HB3 0.13 0.07 -0.14 -0.04 2.98 3.00 1nyqA1 TYR 418 HD2 -0.06 -0.06 -0.52 -0.04 7.15 6.46 1nyqA1 TYR 418 HE2 -0.14 0.05 -0.12 -0.04 6.85 6.60 1nyqA1 SER 419 H 0.09 0.78 0.38 -0.55 8.46 9.17 1nyqA1 SER 419 HA -0.30 0.12 0.79 -0.75 4.49 4.35 1nyqA1 SER 419 HB2 -0.01 0.08 0.06 -0.04 3.95 4.04 1nyqA1 SER 419 HB3 -0.07 0.03 -0.05 -0.04 3.93 3.80 1nyqA1 PHE 420 H 0.01 0.20 0.24 -0.55 8.34 8.25 1nyqA1 PHE 420 HA 0.08 0.25 0.89 -0.75 4.62 5.09 1nyqA1 PHE 420 HB2 0.15 0.25 0.18 -0.04 3.15 3.69 1nyqA1 PHE 420 HB3 0.09 -0.14 0.06 -0.04 3.06 3.02 1nyqA1 PHE 420 HD2 0.10 -0.01 -0.04 -0.04 7.28 7.28 1nyqA1 PHE 420 HE2 0.05 0.02 -0.09 -0.04 7.38 7.33 1nyqA1 PHE 420 HZ 0.13 0.06 -0.09 -0.04 7.32 7.38 1nyqA1 ARG 421 H 0.18 0.10 0.08 -0.55 8.46 8.27 1nyqA1 ARG 421 HA 0.15 -0.10 0.57 -0.75 4.34 4.21 1nyqA1 ARG 421 HB2 0.07 0.11 0.06 -0.04 1.90 2.10 1nyqA1 ARG 421 HB3 0.08 0.06 -0.20 -0.04 1.80 1.70 1nyqA1 ARG 421 HG2 -0.01 -0.17 -0.30 -0.04 1.67 1.15 1nyqA1 ARG 421 HG3 -0.02 0.15 -0.44 -0.04 1.67 1.32 1nyqA1 ARG 421 HD2 0.00 0.01 -0.17 -0.04 3.22 3.02 1nyqA1 ARG 421 HD3 0.03 0.03 -0.14 -0.04 3.22 3.10 1nyqA1 LEU 422 H -0.06 0.22 0.18 -0.55 8.37 8.16 1nyqA1 LEU 422 HA -0.21 0.25 0.85 -0.75 4.35 4.48 1nyqA1 LEU 422 HB2 -0.57 -0.07 0.18 -0.04 1.64 1.14 1nyqA1 LEU 422 HB3 -0.40 0.02 0.07 -0.04 1.64 1.29 1nyqA1 LEU 422 HG -0.56 -0.06 0.02 -0.04 1.64 1.00 1nyqA1 LEU 422 HD13 -0.47 0.00 -0.06 -0.04 0.93 0.36 1nyqA1 LEU 422 HD23 -0.39 -0.01 -0.14 -0.04 0.89 0.32 1nyqA1 SER 423 H -0.16 0.36 0.30 -0.55 8.46 8.41 1nyqA1 SER 423 HA -0.18 0.27 0.88 -0.75 4.49 4.70 1nyqA1 SER 423 HB2 -0.02 -0.16 -0.92 -0.04 3.95 2.82 1nyqA1 SER 423 HB3 -0.04 0.08 -0.10 -0.04 3.93 3.83 1nyqA1 TYR 424 H 0.02 1.03 0.51 -0.55 8.29 9.30 1nyqA1 TYR 424 HA 0.08 0.19 1.16 -0.75 4.56 5.23 1nyqA1 TYR 424 HB2 -0.02 -0.02 0.01 -0.04 3.06 2.98 1nyqA1 TYR 424 HB3 -0.03 0.01 0.05 -0.04 2.98 2.97 1nyqA1 TYR 424 HD2 0.06 -0.05 -0.09 -0.04 7.15 7.03 1nyqA1 TYR 424 HE2 0.03 -0.01 0.02 -0.04 6.85 6.85 1nyqA1 ARG 425 H 0.05 0.13 0.17 -0.55 8.46 8.25 1nyqA1 ARG 425 HA -1.78 -0.01 0.36 -0.75 4.34 2.15 1nyqA1 ARG 425 HB2 -0.55 -0.02 0.12 -0.04 1.90 1.40 1nyqA1 ARG 425 HB3 -0.44 0.00 0.04 -0.04 1.80 1.36 1nyqA1 ARG 425 HG2 -1.12 0.14 -0.29 -0.04 1.67 0.36 1nyqA1 ARG 425 HG3 -2.38 -0.03 0.00 -0.04 1.67 -0.77 1nyqA1 ARG 425 HD2 -0.35 -0.04 -0.03 -0.04 3.22 2.76 1nyqA1 ARG 425 HD3 -0.40 0.03 -0.09 -0.04 3.22 2.73 1nyqA1 ASP 426 H -0.96 0.16 0.00 -0.55 8.40 7.05 1nyqA1 ASP 426 HA -0.21 0.20 0.75 -0.75 4.63 4.61 1nyqA1 ASP 426 HB2 -0.00 -0.03 -0.44 -0.04 2.71 2.20 1nyqA1 ASP 426 HB3 -0.02 0.11 -0.02 -0.04 2.70 2.73 1nyqA1 PRO 427 HA 0.04 0.05 0.40 -0.51 4.44 4.42 1nyqA1 PRO 427 HB2 0.24 0.06 0.20 -0.04 2.28 2.75 1nyqA1 PRO 427 HB3 0.06 0.01 0.15 -0.04 2.02 2.20 1nyqA1 PRO 427 HG2 0.10 0.01 0.11 -0.04 2.03 2.20 1nyqA1 PRO 427 HG3 0.04 0.06 0.12 -0.04 2.03 2.20 1nyqA1 PRO 427 HD2 -0.00 0.09 0.10 -0.04 3.68 3.83 1nyqA1 PRO 427 HD3 -0.02 0.13 0.17 -0.04 3.65 3.88 1nyqA1 GLU 428 H 0.12 0.24 0.49 -0.55 8.60 8.90 1nyqA1 GLU 428 HA 0.10 0.37 0.83 -0.75 4.29 4.84 1nyqA1 GLU 428 HB2 0.78 0.05 0.05 -0.04 2.09 2.93 1nyqA1 GLU 428 HB3 0.77 0.01 0.15 -0.04 1.99 2.87 1nyqA1 GLU 428 HG2 0.27 0.09 0.06 -0.04 2.34 2.73 1nyqA1 GLU 428 HG3 0.45 -0.11 -0.07 -0.04 2.34 2.57 1nyqA1 ASP 429 H 0.13 0.24 0.27 -0.55 8.40 8.49 1nyqA1 ASP 429 HA 0.20 0.16 0.85 -0.75 4.63 5.09 1nyqA1 ASP 429 HB2 0.69 0.05 -0.09 -0.04 2.71 3.31 1nyqA1 ASP 429 HB3 0.31 0.01 -0.02 -0.04 2.70 2.96 1nyqA1 LYS 430 H 0.16 0.29 0.26 -0.55 8.42 8.58 1nyqA1 LYS 430 HA 0.14 0.18 0.76 -0.75 4.32 4.65 1nyqA1 LYS 430 HB2 0.17 -0.15 -0.17 -0.04 1.87 1.68 1nyqA1 LYS 430 HB3 0.18 0.12 -0.00 -0.04 1.79 2.05 1nyqA1 LYS 430 HG2 0.16 -0.19 0.14 -0.04 1.46 1.53 1nyqA1 LYS 430 HG3 0.12 0.13 0.15 -0.04 1.46 1.82 1nyqA1 LYS 430 HD2 0.14 -0.21 0.00 -0.04 1.69 1.57 1nyqA1 LYS 430 HD3 0.26 0.02 -0.09 -0.04 1.68 1.82 1nyqA1 LYS 430 HE2 0.12 0.05 0.03 -0.04 2.99 3.16 1nyqA1 LYS 430 HE3 0.07 0.07 0.05 -0.04 2.99 3.14 1nyqA1 GLU 431 H 0.12 0.11 0.16 -0.55 8.60 8.45 1nyqA1 GLU 431 HA 0.10 0.21 0.62 -0.75 4.29 4.46 1nyqA1 GLU 431 HB2 0.07 0.10 0.08 -0.04 2.09 2.30 1nyqA1 GLU 431 HB3 0.09 -0.06 0.16 -0.04 1.99 2.14 1nyqA1 GLU 431 HG2 0.08 -0.01 -0.44 -0.04 2.34 1.93 1nyqA1 GLU 431 HG3 0.06 0.03 -0.02 -0.04 2.34 2.37 1nyqA1 LYS 432 H 0.17 -0.00 -0.08 -0.55 8.42 7.96 1nyqA1 LYS 432 HA 0.08 0.29 0.91 -0.75 4.32 4.84 1nyqA1 LYS 432 HB2 0.20 -0.06 0.06 -0.04 1.87 2.03 1nyqA1 LYS 432 HB3 0.38 -0.01 0.20 -0.04 1.79 2.31 1nyqA1 LYS 432 HG2 0.09 0.07 0.00 -0.04 1.46 1.58 1nyqA1 LYS 432 HG3 0.15 -0.01 0.01 -0.04 1.46 1.58 1nyqA1 LYS 432 HD2 0.17 -0.03 0.00 -0.04 1.69 1.79 1nyqA1 LYS 432 HD3 0.00 0.04 -0.09 -0.04 1.68 1.60 1nyqA1 LYS 432 HE2 0.04 0.00 -0.02 -0.04 2.99 2.98 1nyqA1 LYS 432 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 1nyqA1 TYR 433 H 0.14 0.29 -0.25 -0.55 8.29 7.92 1nyqA1 TYR 433 HA -0.06 0.07 0.27 -0.75 4.56 4.08 1nyqA1 TYR 433 HB2 -0.14 -0.01 -0.04 -0.04 3.06 2.83 1nyqA1 TYR 433 HB3 -0.34 0.05 0.08 -0.04 2.98 2.73 1nyqA1 TYR 433 HD2 -0.09 0.01 0.05 -0.04 7.15 7.07 1nyqA1 TYR 433 HE2 -0.03 0.00 0.01 -0.04 6.85 6.79 1nyqA1 PHE 434 H 0.11 0.03 -0.34 -0.55 8.34 7.59 1nyqA1 PHE 434 HA -0.03 0.21 0.71 -0.75 4.62 4.77 1nyqA1 PHE 434 HB2 0.05 -0.13 -0.07 -0.04 3.15 2.97 1nyqA1 PHE 434 HB3 0.03 -0.15 0.03 -0.04 3.06 2.94 1nyqA1 PHE 434 HD2 0.03 -0.11 0.05 -0.04 7.28 7.21 1nyqA1 PHE 434 HE2 0.04 -0.03 0.02 -0.04 7.38 7.37 1nyqA1 PHE 434 HZ 0.04 -0.02 0.00 -0.04 7.32 7.30 1nyqA1 ASP 435 H 0.20 0.18 -0.02 -0.55 8.40 8.21 1nyqA1 ASP 435 HA 0.17 0.21 0.67 -0.75 4.63 4.92 1nyqA1 ASP 435 HB2 0.09 -0.05 0.16 -0.04 2.71 2.87 1nyqA1 ASP 435 HB3 0.12 0.16 0.03 -0.04 2.70 2.97 1nyqA1 ASP 436 H 0.17 0.18 -0.31 -0.55 8.40 7.89 1nyqA1 ASP 436 HA 0.08 -0.03 0.26 -0.75 4.63 4.19 1nyqA1 ASP 436 HB2 0.10 0.10 0.08 -0.04 2.71 2.94 1nyqA1 ASP 436 HB3 0.05 0.01 0.17 -0.04 2.70 2.90 1nyqA1 ASP 437 H 0.08 0.06 -0.12 -0.55 8.40 7.88 1nyqA1 ASP 437 HA 0.18 0.13 0.43 -0.75 4.63 4.62 1nyqA1 ASP 437 HB2 0.02 -0.08 0.09 -0.04 2.71 2.70 1nyqA1 ASP 437 HB3 0.03 0.04 -0.04 -0.04 2.70 2.69 1nyqA1 ASP 438 H 0.01 0.02 -0.19 -0.55 8.40 7.69 1nyqA1 ASP 438 HA -0.02 0.10 0.40 -0.75 4.63 4.36 1nyqA1 ASP 438 HB2 -0.05 0.04 0.09 -0.04 2.71 2.75 1nyqA1 ASP 438 HB3 -0.05 -0.10 0.08 -0.04 2.70 2.59 1nyqA1 MET 439 H -0.05 0.04 -0.18 -0.55 8.47 7.73 1nyqA1 MET 439 HA -0.29 0.02 0.34 -0.75 4.52 3.83 1nyqA1 MET 439 HB2 -0.13 -0.04 0.14 -0.04 2.15 2.07 1nyqA1 MET 439 HB3 -0.15 0.27 0.21 -0.04 2.03 2.33 1nyqA1 MET 439 HG2 -0.52 0.01 -0.17 -0.04 2.63 1.92 1nyqA1 MET 439 HG3 -0.24 -0.03 0.01 -0.04 2.56 2.25 1nyqA1 MET 439 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.05 1nyqA1 TRP 440 H -0.02 0.41 -0.02 -0.55 7.97 7.79 1nyqA1 TRP 440 HA -0.01 -0.03 0.37 -0.75 4.62 4.20 1nyqA1 TRP 440 HB2 -0.03 0.15 0.12 -0.04 3.23 3.42 1nyqA1 TRP 440 HB3 -0.03 -0.05 0.02 -0.04 3.23 3.13 1nyqA1 TRP 440 HD1 0.01 0.18 -0.10 -0.04 7.22 7.27 1nyqA1 TRP 440 HE1 0.03 0.02 -0.05 -0.04 10.20 10.16 1nyqA1 TRP 440 HE3 0.03 -0.04 0.12 -0.04 7.59 7.66 1nyqA1 TRP 440 HZ2 0.00 0.19 -0.19 -0.04 7.44 7.40 1nyqA1 TRP 440 HZ3 0.03 0.00 -0.19 -0.04 7.13 6.93 1nyqA1 TRP 440 HH2 -0.06 0.41 -0.11 -0.04 7.19 7.39 1nyqA1 ASN 441 H 0.09 0.50 -0.35 -0.55 8.53 8.22 1nyqA1 ASN 441 HA 0.03 -0.02 0.58 -0.75 4.76 4.60 1nyqA1 ASN 441 HB2 -0.01 0.17 0.25 -0.04 2.88 3.24 1nyqA1 ASN 441 HB3 -0.02 -0.06 0.07 -0.04 2.79 2.74 1nyqA1 ASN 441 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1nyqA1 ASN 441 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1nyqA1 LYS 442 H -0.11 0.54 0.18 -0.55 8.42 8.48 1nyqA1 LYS 442 HA -0.10 0.00 0.35 -0.75 4.32 3.81 1nyqA1 LYS 442 HB2 -0.22 -0.03 0.10 -0.04 1.87 1.67 1nyqA1 LYS 442 HB3 -0.45 0.07 0.17 -0.04 1.79 1.54 1nyqA1 LYS 442 HG2 -0.46 -0.01 -0.27 -0.04 1.46 0.69 1nyqA1 LYS 442 HG3 -0.16 -0.01 0.02 -0.04 1.46 1.27 1nyqA1 LYS 442 HD2 -0.17 0.01 -0.03 -0.04 1.69 1.46 1nyqA1 LYS 442 HD3 -0.21 -0.01 -0.01 -0.04 1.68 1.40 1nyqA1 LYS 442 HE2 -0.62 -0.05 -0.01 -0.04 2.99 2.27 1nyqA1 LYS 442 HE3 -1.82 -0.00 -0.05 -0.04 2.99 1.07 1nyqA1 ALA 443 H -0.18 0.59 -0.22 -0.55 8.40 8.04 1nyqA1 ALA 443 HA 0.09 0.05 0.45 -0.75 4.34 4.17 1nyqA1 ALA 443 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1nyqA1 GLU 444 H 0.05 0.58 0.03 -0.55 8.60 8.72 1nyqA1 GLU 444 HA 0.16 0.04 0.69 -0.75 4.29 4.42 1nyqA1 GLU 444 HB2 -0.00 0.06 0.24 -0.04 2.09 2.35 1nyqA1 GLU 444 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 1nyqA1 GLU 444 HG2 0.37 -0.08 0.10 -0.04 2.34 2.69 1nyqA1 GLU 444 HG3 0.31 0.68 0.31 -0.04 2.34 3.59 1nyqA1 ASN 445 H -0.01 0.85 0.13 -0.55 8.53 8.96 1nyqA1 ASN 445 HA -0.00 0.01 0.30 -0.75 4.76 4.31 1nyqA1 ASN 445 HB2 -0.02 0.08 0.02 -0.04 2.88 2.91 1nyqA1 ASN 445 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.80 1nyqA1 ASN 445 HD21 -0.03 -0.07 -0.03 -0.04 7.03 6.87 1nyqA1 ASN 445 HD22 -0.03 -0.01 -0.07 -0.04 7.74 7.59 1nyqA1 MET 446 H -0.01 0.11 -0.98 -0.55 8.47 7.03 1nyqA1 MET 446 HA -0.03 0.07 0.62 -0.75 4.52 4.42 1nyqA1 MET 446 HB2 -0.01 0.20 0.13 -0.04 2.15 2.43 1nyqA1 MET 446 HB3 -0.00 0.07 0.19 -0.04 2.03 2.24 1nyqA1 MET 446 HG2 -0.10 -0.02 -0.17 -0.04 2.63 2.30 1nyqA1 MET 446 HG3 -0.04 -0.07 0.03 -0.04 2.56 2.45 1nyqA1 MET 446 HE3 0.02 -0.04 0.02 -0.04 2.10 2.06 1nyqA1 LEU 447 H -0.04 0.74 0.18 -0.55 8.37 8.69 1nyqA1 LEU 447 HA -0.36 0.01 0.42 -0.75 4.35 3.66 1nyqA1 LEU 447 HB2 -0.14 0.05 0.14 -0.04 1.64 1.65 1nyqA1 LEU 447 HB3 0.01 -0.01 0.25 -0.04 1.64 1.85 1nyqA1 LEU 447 HG -0.16 -0.03 -0.07 -0.04 1.64 1.33 1nyqA1 LEU 447 HD13 -0.04 0.01 -0.40 -0.04 0.93 0.47 1nyqA1 LEU 447 HD23 -0.10 -0.01 -0.25 -0.04 0.89 0.50 1nyqA1 LYS 448 H 0.01 0.70 -0.08 -0.55 8.42 8.50 1nyqA1 LYS 448 HA -0.12 -0.01 0.32 -0.75 4.32 3.75 1nyqA1 LYS 448 HB2 0.13 -0.06 0.05 -0.04 1.87 1.95 1nyqA1 LYS 448 HB3 0.05 0.12 0.03 -0.04 1.79 1.95 1nyqA1 LYS 448 HG2 0.06 0.05 -0.28 -0.04 1.46 1.25 1nyqA1 LYS 448 HG3 0.05 -0.06 0.03 -0.04 1.46 1.44 1nyqA1 LYS 448 HD2 0.08 0.00 -0.05 -0.04 1.69 1.68 1nyqA1 LYS 448 HD3 0.14 0.01 -0.05 -0.04 1.68 1.74 1nyqA1 LYS 448 HE2 0.31 -0.02 -0.03 -0.04 2.99 3.21 1nyqA1 LYS 448 HE3 0.29 -0.01 -0.02 -0.04 2.99 3.21 1nyqA1 GLU 449 H -0.02 0.24 -0.58 -0.55 8.60 7.69 1nyqA1 GLU 449 HA 0.02 0.03 0.45 -0.75 4.29 4.03 1nyqA1 GLU 449 HB2 -0.02 0.08 0.26 -0.04 2.09 2.36 1nyqA1 GLU 449 HB3 -0.00 -0.06 -0.04 -0.04 1.99 1.85 1nyqA1 GLU 449 HG2 0.01 -0.10 0.06 -0.04 2.34 2.27 1nyqA1 GLU 449 HG3 0.00 0.51 0.24 -0.04 2.34 3.04 1nyqA1 ALA 450 H -0.05 0.59 0.01 -0.55 8.40 8.41 1nyqA1 ALA 450 HA 0.02 0.00 0.38 -0.75 4.34 3.99 1nyqA1 ALA 450 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1nyqA1 ALA 451 H -0.04 0.53 -0.25 -0.55 8.40 8.10 1nyqA1 ALA 451 HA -0.02 0.00 0.33 -0.75 4.34 3.89 1nyqA1 ALA 451 HB3 -0.17 0.05 0.02 -0.04 1.41 1.28 1nyqA1 ASP 452 H 0.04 0.48 -0.16 -0.55 8.40 8.20 1nyqA1 ASP 452 HA 0.12 -0.02 0.47 -0.75 4.63 4.45 1nyqA1 ASP 452 HB2 0.06 0.11 0.14 -0.04 2.71 2.98 1nyqA1 ASP 452 HB3 0.08 -0.03 0.05 -0.04 2.70 2.76 1nyqA1 GLU 453 H 0.04 0.58 -0.12 -0.55 8.60 8.54 1nyqA1 GLU 453 HA 0.03 -0.01 0.40 -0.75 4.29 3.96 1nyqA1 GLU 453 HB2 0.03 0.09 0.08 -0.04 2.09 2.26 1nyqA1 GLU 453 HB3 0.03 -0.07 0.05 -0.04 1.99 1.96 1nyqA1 GLU 453 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.24 1nyqA1 GLU 453 HG3 0.02 0.45 -0.13 -0.04 2.34 2.65 1nyqA1 LEU 454 H 0.04 0.35 -0.41 -0.55 8.37 7.81 1nyqA1 LEU 454 HA 0.04 0.03 0.52 -0.75 4.35 4.19 1nyqA1 LEU 454 HB2 0.03 0.12 0.12 -0.04 1.64 1.87 1nyqA1 LEU 454 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 1nyqA1 LEU 454 HG 0.02 0.01 -0.00 -0.04 1.64 1.63 1nyqA1 LEU 454 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1nyqA1 LEU 454 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.74 1nyqA1 GLY 455 H 0.08 0.31 0.11 -0.55 8.43 8.38 1nyqA1 GLY 455 HA2 0.08 0.02 0.31 -0.51 4.01 3.92 1nyqA1 GLY 455 HA3 0.07 0.13 0.79 -0.51 4.01 4.50 1nyqA1 LEU 456 H 0.15 0.15 0.06 -0.55 8.37 8.19 1nyqA1 LEU 456 HA 0.23 0.22 0.66 -0.75 4.35 4.70 1nyqA1 LEU 456 HB2 0.23 -0.08 -0.05 -0.04 1.64 1.70 1nyqA1 LEU 456 HB3 0.53 -0.06 0.12 -0.04 1.64 2.18 1nyqA1 LEU 456 HG 0.20 0.04 -0.07 -0.04 1.64 1.78 1nyqA1 LEU 456 HD13 0.07 0.08 -0.29 -0.04 0.93 0.75 1nyqA1 LEU 456 HD23 -0.38 -0.03 -0.04 -0.04 0.89 0.40 1nyqA1 SER 457 H 0.37 0.30 0.20 -0.55 8.46 8.78 1nyqA1 SER 457 HA -0.12 0.11 0.72 -0.75 4.49 4.45 1nyqA1 SER 457 HB2 0.02 -0.00 0.05 -0.04 3.95 3.98 1nyqA1 SER 457 HB3 -0.05 0.01 0.08 -0.04 3.93 3.92 1nyqA1 TYR 458 H -0.66 0.16 0.04 -0.55 8.29 7.27 1nyqA1 TYR 458 HA 0.10 0.26 0.69 -0.75 4.56 4.87 1nyqA1 TYR 458 HB2 0.05 -0.46 0.13 -0.04 3.06 2.74 1nyqA1 TYR 458 HB3 0.14 0.03 -0.27 -0.04 2.98 2.84 1nyqA1 TYR 458 HD2 0.07 -0.03 -0.51 -0.04 7.15 6.65 1nyqA1 TYR 458 HE2 0.07 0.04 -0.19 -0.04 6.85 6.73 1nyqA1 GLU 459 H 0.38 0.18 0.14 -0.55 8.60 8.76 1nyqA1 GLU 459 HA 0.08 0.07 0.69 -0.75 4.29 4.37 1nyqA1 GLU 459 HB2 0.07 -0.02 0.04 -0.04 2.09 2.15 1nyqA1 GLU 459 HB3 0.05 0.05 0.13 -0.04 1.99 2.18 1nyqA1 GLU 459 HG2 0.08 -0.09 -0.75 -0.04 2.34 1.54 1nyqA1 GLU 459 HG3 0.05 0.01 -0.07 -0.04 2.34 2.29 1nyqA1 GLU 460 H 0.15 0.10 0.16 -0.55 8.60 8.46 1nyqA1 GLU 460 HA 0.09 0.11 0.66 -0.75 4.29 4.39 1nyqA1 GLU 460 HB2 0.18 0.01 0.02 -0.04 2.09 2.26 1nyqA1 GLU 460 HB3 0.45 -0.03 0.11 -0.04 1.99 2.48 1nyqA1 GLU 460 HG2 0.19 -0.02 0.09 -0.04 2.34 2.55 1nyqA1 GLU 460 HG3 0.20 0.03 0.03 -0.04 2.34 2.56 1nyqA1 ALA 461 H 0.04 0.14 0.07 -0.55 8.40 8.10 1nyqA1 ALA 461 HA 0.05 0.06 0.46 -0.75 4.34 4.16 1nyqA1 ALA 461 HB3 -0.01 0.07 -0.11 -0.04 1.41 1.31 1nyqA1 ILE 462 H 0.08 0.20 0.12 -0.55 8.25 8.10 1nyqA1 ILE 462 HA 0.12 0.02 0.99 -0.75 4.18 4.56 1nyqA1 ILE 462 HB 0.06 -0.06 0.05 -0.04 1.89 1.90 1nyqA1 ILE 462 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.35 1nyqA1 ILE 462 HG13 -0.04 0.07 -0.22 -0.04 1.21 0.98 1nyqA1 ILE 462 HG23 0.02 0.00 0.09 -0.04 0.93 1.01 1nyqA1 ILE 462 HD13 -0.11 0.07 -0.05 -0.04 0.88 0.75 1nyqA1 GLY 463 H -0.02 0.88 0.42 -0.55 8.43 9.16 1nyqA1 GLY 463 HA2 -0.05 0.07 0.34 -0.51 4.01 3.86 1nyqA1 GLY 463 HA3 -0.02 0.16 0.80 -0.51 4.01 4.44 1nyqA1 GLU 464 H -0.00 0.04 0.04 -0.55 8.60 8.13 1nyqA1 GLU 464 HA -0.00 0.28 0.87 -0.75 4.29 4.69 1nyqA1 GLU 464 HB2 -0.02 -0.04 -0.01 -0.04 2.09 1.98 1nyqA1 GLU 464 HB3 -0.01 -0.00 0.06 -0.04 1.99 1.99 1nyqA1 GLU 464 HG2 -0.00 -0.01 -0.43 -0.04 2.34 1.86 1nyqA1 GLU 464 HG3 -0.00 0.00 -0.14 -0.04 2.34 2.16 1nyqA1 ALA 465 H 0.01 0.07 -0.25 -0.55 8.40 7.68 1nyqA1 ALA 465 HA 0.02 0.13 0.58 -0.75 4.34 4.31 1nyqA1 ALA 465 HB3 0.18 0.10 -0.17 -0.04 1.41 1.49 1nyqA1 ALA 466 H -0.01 0.55 0.28 -0.55 8.40 8.67 1nyqA1 ALA 466 HA -0.17 0.20 0.65 -0.75 4.34 4.26 1nyqA1 ALA 466 HB3 -0.93 0.01 0.02 -0.04 1.41 0.48 1nyqA1 PHE 467 H -0.08 0.22 0.06 -0.55 8.34 7.99 1nyqA1 PHE 467 HA 0.04 0.06 -0.05 -0.75 4.62 3.92 1nyqA1 PHE 467 HB2 -0.12 0.35 0.09 -0.04 3.15 3.43 1nyqA1 PHE 467 HB3 0.03 0.02 0.08 -0.04 3.06 3.15 1nyqA1 PHE 467 HD2 0.10 0.01 -0.25 -0.04 7.28 7.11 1nyqA1 PHE 467 HE2 -0.34 -0.00 -0.14 -0.04 7.38 6.86 1nyqA1 PHE 467 HZ -0.29 -0.05 -0.44 -0.04 7.32 6.49 1nyqA1 TYR 468 H -1.08 -0.07 -0.84 -0.55 8.29 5.75 1nyqA1 TYR 468 HA -0.02 0.20 0.95 -0.75 4.56 4.94 1nyqA1 TYR 468 HB2 -0.19 -0.14 0.13 -0.04 3.06 2.82 1nyqA1 TYR 468 HB3 -0.41 0.09 -0.06 -0.04 2.98 2.55 1nyqA1 TYR 468 HD2 -1.28 0.06 -0.32 -0.04 7.15 5.57 1nyqA1 TYR 468 HE2 -0.52 0.02 -0.16 -0.04 6.85 6.15 1nyqA1 GLY 469 H -0.23 0.47 0.07 -0.55 8.43 8.20 1nyqA1 GLY 469 HA2 -0.80 -0.04 0.42 -0.51 4.01 3.09 1nyqA1 GLY 469 HA3 -0.17 0.53 0.67 -0.51 4.01 4.53 1nyqA1 PRO 470 HA 0.20 0.12 0.86 -0.51 4.44 5.12 1nyqA1 PRO 470 HB2 0.15 0.11 0.15 -0.04 2.28 2.65 1nyqA1 PRO 470 HB3 0.43 -0.09 0.22 -0.04 2.02 2.55 1nyqA1 PRO 470 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 1nyqA1 PRO 470 HG3 0.14 -0.02 -0.17 -0.04 2.03 1.94 1nyqA1 PRO 470 HD2 -0.10 0.22 0.35 -0.04 3.68 4.12 1nyqA1 PRO 470 HD3 -0.15 0.06 0.18 -0.04 3.65 3.70 1nyqA1 LYS 471 H 0.01 0.27 0.35 -0.55 8.42 8.50 1nyqA1 LYS 471 HA 0.06 0.21 1.02 -0.75 4.32 4.85 1nyqA1 LYS 471 HB2 0.01 0.04 -0.12 -0.04 1.87 1.76 1nyqA1 LYS 471 HB3 0.03 -0.02 -0.16 -0.04 1.79 1.60 1nyqA1 LYS 471 HG2 -0.02 -0.01 -0.35 -0.04 1.46 1.04 1nyqA1 LYS 471 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 1nyqA1 LYS 471 HD2 0.01 -0.00 -0.15 -0.04 1.69 1.51 1nyqA1 LYS 471 HD3 -0.04 -0.04 -0.15 -0.04 1.68 1.41 1nyqA1 LYS 471 HE2 0.01 0.15 -0.07 -0.04 2.99 3.03 1nyqA1 LYS 471 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1nyqA1 LEU 472 H 0.10 0.44 0.08 -0.55 8.37 8.44 1nyqA1 LEU 472 HA -0.02 0.11 0.75 -0.75 4.35 4.43 1nyqA1 LEU 472 HB2 0.34 0.06 0.10 -0.04 1.64 2.09 1nyqA1 LEU 472 HB3 0.01 -0.05 0.28 -0.04 1.64 1.83 1nyqA1 LEU 472 HG -0.08 -0.02 -0.02 -0.04 1.64 1.48 1nyqA1 LEU 472 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.79 1nyqA1 LEU 472 HD23 -0.30 -0.01 -0.17 -0.04 0.89 0.37 1nyqA1 ASP 473 H 0.02 0.56 0.09 -0.55 8.40 8.52 1nyqA1 ASP 473 HA 0.05 0.15 0.97 -0.75 4.63 5.05 1nyqA1 ASP 473 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 1nyqA1 ASP 473 HB3 0.05 0.05 -0.11 -0.04 2.70 2.64 1nyqA1 VAL 474 H 0.09 0.45 0.16 -0.55 8.24 8.39 1nyqA1 VAL 474 HA 0.36 0.17 0.74 -0.75 4.13 4.64 1nyqA1 VAL 474 HB 0.07 -0.20 0.25 -0.04 2.12 2.20 1nyqA1 VAL 474 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.84 1nyqA1 VAL 474 HG23 0.14 0.01 -0.09 -0.04 0.95 0.96 1nyqA1 GLN 475 H 0.13 0.97 0.50 -0.55 8.47 9.52 1nyqA1 GLN 475 HA 0.01 0.21 0.86 -0.75 4.36 4.68 1nyqA1 GLN 475 HB2 0.04 -0.06 -0.00 -0.04 2.15 2.08 1nyqA1 GLN 475 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 1nyqA1 GLN 475 HG2 0.09 0.20 -0.16 -0.04 2.40 2.48 1nyqA1 GLN 475 HG3 0.05 -0.02 -0.20 -0.04 2.39 2.17 1nyqA1 GLN 475 HE21 0.01 -0.06 -0.31 -0.04 6.97 6.56 1nyqA1 GLN 475 HE22 0.01 -0.00 -0.24 -0.04 7.69 7.41 1nyqA1 VAL 476 H -0.10 0.75 0.46 -0.55 8.24 8.80 1nyqA1 VAL 476 HA -0.10 0.16 0.87 -0.75 4.13 4.31 1nyqA1 VAL 476 HB -0.44 -0.03 -0.05 -0.04 2.12 1.55 1nyqA1 VAL 476 HG13 -1.05 -0.01 -0.22 -0.04 0.97 -0.35 1nyqA1 VAL 476 HG23 -0.61 0.04 0.02 -0.04 0.95 0.36 1nyqA1 LYS 477 H -0.01 0.24 0.12 -0.55 8.42 8.22 1nyqA1 LYS 477 HA -0.03 0.25 1.08 -0.75 4.32 4.87 1nyqA1 LYS 477 HB2 -0.00 -0.09 -0.06 -0.04 1.87 1.67 1nyqA1 LYS 477 HB3 0.02 -0.00 0.10 -0.04 1.79 1.87 1nyqA1 LYS 477 HG2 -0.01 -0.02 -0.30 -0.04 1.46 1.10 1nyqA1 LYS 477 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.31 1nyqA1 LYS 477 HD2 -0.00 0.07 -0.07 -0.04 1.69 1.64 1nyqA1 LYS 477 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1nyqA1 LYS 477 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 1nyqA1 LYS 477 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1nyqA1 THR 478 H -0.02 0.90 0.12 -0.55 8.28 8.73 1nyqA1 THR 478 HA 0.05 0.07 0.30 -0.75 4.39 4.05 1nyqA1 THR 478 HB -0.02 -0.13 -0.03 -0.04 4.32 4.10 1nyqA1 THR 478 HG23 -0.00 -0.19 0.06 -0.04 1.22 1.05 1nyqA1 ALA 479 H -0.00 0.09 0.15 -0.55 8.40 8.09 1nyqA1 ALA 479 HA -0.04 0.24 0.49 -0.75 4.34 4.28 1nyqA1 ALA 479 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1nyqA1 MET 480 H -0.01 -0.01 -0.11 -0.55 8.47 7.79 1nyqA1 MET 480 HA -0.04 0.17 0.37 -0.75 4.52 4.27 1nyqA1 MET 480 HB2 -0.06 0.05 0.09 -0.04 2.15 2.19 1nyqA1 MET 480 HB3 -0.02 -0.01 0.05 -0.04 2.03 2.00 1nyqA1 MET 480 HG2 -0.02 -0.07 -0.04 -0.04 2.63 2.46 1nyqA1 MET 480 HG3 -0.05 -0.13 -0.27 -0.04 2.56 2.07 1nyqA1 MET 480 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.00 1nyqA1 GLY 481 H -0.02 0.26 -1.21 -0.55 8.43 6.91 1nyqA1 GLY 481 HA2 -0.02 0.13 0.12 -0.51 4.01 3.73 1nyqA1 GLY 481 HA3 -0.03 0.13 0.50 -0.51 4.01 4.10 1nyqA1 LYS 482 H -0.04 -0.00 -0.47 -0.55 8.42 7.35 1nyqA1 LYS 482 HA -0.04 0.04 0.32 -0.75 4.32 3.88 1nyqA1 LYS 482 HB2 -0.04 -0.12 -0.01 -0.04 1.87 1.67 1nyqA1 LYS 482 HB3 -0.03 0.05 -0.16 -0.04 1.79 1.60 1nyqA1 LYS 482 HG2 -0.07 -0.00 -0.01 -0.04 1.46 1.34 1nyqA1 LYS 482 HG3 -0.05 -0.01 -0.04 -0.04 1.46 1.33 1nyqA1 LYS 482 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.58 1nyqA1 LYS 482 HD3 -0.03 0.17 -0.04 -0.04 1.68 1.74 1nyqA1 LYS 482 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.88 1nyqA1 LYS 482 HE3 -0.03 0.03 0.04 -0.04 2.99 2.99 1nyqA1 GLU 483 H -0.02 0.08 0.18 -0.55 8.60 8.30 1nyqA1 GLU 483 HA -0.03 0.28 0.97 -0.75 4.29 4.75 1nyqA1 GLU 483 HB2 -0.01 -0.08 0.13 -0.04 2.09 2.09 1nyqA1 GLU 483 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.91 1nyqA1 GLU 483 HG2 -0.01 0.10 -0.10 -0.04 2.34 2.29 1nyqA1 GLU 483 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.22 1nyqA1 GLU 484 H -0.07 0.89 0.41 -0.55 8.60 9.28 1nyqA1 GLU 484 HA -0.03 0.12 0.73 -0.75 4.29 4.36 1nyqA1 GLU 484 HB2 -0.05 0.06 -0.00 -0.04 2.09 2.06 1nyqA1 GLU 484 HB3 -0.05 0.01 -0.19 -0.04 1.99 1.72 1nyqA1 GLU 484 HG2 -0.10 -0.02 -0.23 -0.04 2.34 1.95 1nyqA1 GLU 484 HG3 -0.19 -0.04 -0.22 -0.04 2.34 1.85 1nyqA1 THR 485 H -0.01 0.15 0.10 -0.55 8.28 7.97 1nyqA1 THR 485 HA 0.00 0.14 0.59 -0.75 4.39 4.37 1nyqA1 THR 485 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 1nyqA1 THR 485 HG23 0.03 0.01 -0.21 -0.04 1.22 1.01 1nyqA1 LEU 486 H 0.01 0.70 0.34 -0.55 8.37 8.87 1nyqA1 LEU 486 HA -0.02 0.07 0.75 -0.75 4.35 4.39 1nyqA1 LEU 486 HB2 -0.20 -0.01 0.04 -0.04 1.64 1.43 1nyqA1 LEU 486 HB3 0.14 -0.06 0.19 -0.04 1.64 1.86 1nyqA1 LEU 486 HG 0.15 -0.01 -0.16 -0.04 1.64 1.59 1nyqA1 LEU 486 HD13 -0.28 -0.01 -0.09 -0.04 0.93 0.50 1nyqA1 LEU 486 HD23 -0.44 0.01 -0.06 -0.04 0.89 0.36 1nyqA1 SER 487 H 0.13 0.18 0.28 -0.55 8.46 8.51 1nyqA1 SER 487 HA 0.08 0.38 0.93 -0.75 4.49 5.12 1nyqA1 SER 487 HB2 0.00 -0.13 0.11 -0.04 3.95 3.89 1nyqA1 SER 487 HB3 0.02 -0.01 0.24 -0.04 3.93 4.15 1nyqA1 THR 488 H 0.00 0.23 0.19 -0.55 8.28 8.16 1nyqA1 THR 488 HA 0.01 0.22 0.69 -0.75 4.39 4.56 1nyqA1 THR 488 HB 0.03 0.16 -0.30 -0.04 4.32 4.17 1nyqA1 THR 488 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.05 1nyqA1 ALA 489 H 0.00 0.43 0.19 -0.55 8.40 8.47 1nyqA1 ALA 489 HA -0.01 0.38 1.13 -0.75 4.34 5.09 1nyqA1 ALA 489 HB3 -0.31 0.00 0.07 -0.04 1.41 1.13 1nyqA1 GLN 490 H 0.09 0.67 0.29 -0.55 8.47 8.97 1nyqA1 GLN 490 HA 0.11 0.20 1.17 -0.75 4.36 5.09 1nyqA1 GLN 490 HB2 -0.01 0.02 -0.07 -0.04 2.15 2.04 1nyqA1 GLN 490 HB3 0.02 -0.08 -0.10 -0.04 2.02 1.82 1nyqA1 GLN 490 HG2 0.07 0.24 0.18 -0.04 2.40 2.85 1nyqA1 GLN 490 HG3 -0.18 -0.05 -0.10 -0.04 2.39 2.02 1nyqA1 GLN 490 HE21 0.11 0.04 -0.14 -0.04 6.97 6.95 1nyqA1 GLN 490 HE22 0.16 -0.05 -0.13 -0.04 7.69 7.63 1nyqA1 LEU 491 H -0.01 0.60 0.28 -0.55 8.37 8.69 1nyqA1 LEU 491 HA -0.08 0.26 1.07 -0.75 4.35 4.84 1nyqA1 LEU 491 HB2 -0.08 0.05 0.20 -0.04 1.64 1.77 1nyqA1 LEU 491 HB3 -0.08 -0.07 -0.01 -0.04 1.64 1.44 1nyqA1 LEU 491 HG -0.23 0.08 -0.16 -0.04 1.64 1.29 1nyqA1 LEU 491 HD13 -0.45 0.01 -0.05 -0.04 0.93 0.40 1nyqA1 LEU 491 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.51 1nyqA1 ASP 492 H -0.18 0.83 0.31 -0.55 8.40 8.82 1nyqA1 ASP 492 HA -0.05 0.25 1.21 -0.75 4.63 5.30 1nyqA1 ASP 492 HB2 -0.02 -0.02 -0.19 -0.04 2.71 2.45 1nyqA1 ASP 492 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1nyqA1 PHE 493 H 0.10 0.21 0.29 -0.55 8.34 8.39 1nyqA1 PHE 493 HA -0.05 0.22 0.81 -0.75 4.62 4.85 1nyqA1 PHE 493 HB2 -0.14 -0.02 0.11 -0.04 3.15 3.07 1nyqA1 PHE 493 HB3 -0.06 0.02 0.07 -0.04 3.06 3.05 1nyqA1 PHE 493 HD2 -0.10 0.05 -0.04 -0.04 7.28 7.14 1nyqA1 PHE 493 HE2 -0.08 0.01 -0.08 -0.04 7.38 7.19 1nyqA1 PHE 493 HZ -0.08 0.03 -0.11 -0.04 7.32 7.12 1nyqA1 LEU 494 H 0.07 0.04 0.21 -0.55 8.37 8.15 1nyqA1 LEU 494 HA 0.10 0.07 0.53 -0.75 4.35 4.29 1nyqA1 LEU 494 HB2 0.06 0.05 0.30 -0.04 1.64 2.00 1nyqA1 LEU 494 HB3 0.12 -0.13 0.29 -0.04 1.64 1.88 1nyqA1 LEU 494 HG 0.20 0.03 -0.02 -0.04 1.64 1.80 1nyqA1 LEU 494 HD13 0.12 0.07 0.18 -0.04 0.93 1.26 1nyqA1 LEU 494 HD23 0.30 0.00 0.15 -0.04 0.89 1.31 1nyqA1 LEU 495 H 0.10 0.11 0.07 -0.55 8.37 8.10 1nyqA1 LEU 495 HA 0.28 0.11 0.41 -0.75 4.35 4.39 1nyqA1 LEU 495 HB2 0.01 0.00 -0.02 -0.04 1.64 1.60 1nyqA1 LEU 495 HB3 0.16 0.04 -0.11 -0.04 1.64 1.69 1nyqA1 LEU 495 HG 0.39 0.11 0.09 -0.04 1.64 2.18 1nyqA1 LEU 495 HD13 0.11 -0.02 0.06 -0.04 0.93 1.04 1nyqA1 LEU 495 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 1nyqA1 PRO 496 HA 0.14 0.07 0.41 -0.51 4.44 4.55 1nyqA1 PRO 496 HB2 0.07 0.11 -0.05 -0.04 2.28 2.37 1nyqA1 PRO 496 HB3 0.06 0.09 -0.00 -0.04 2.02 2.12 1nyqA1 PRO 496 HG2 -0.09 0.12 -0.01 -0.04 2.03 2.01 1nyqA1 PRO 496 HG3 -0.10 0.00 -0.17 -0.04 2.03 1.73 1nyqA1 PRO 496 HD2 0.04 0.06 -0.94 -0.04 3.68 2.80 1nyqA1 PRO 496 HD3 -0.02 -0.05 -0.23 -0.04 3.65 3.32 1nyqA1 GLU 497 H 0.12 0.63 -0.28 -0.55 8.60 8.52 1nyqA1 GLU 497 HA 0.09 0.09 0.65 -0.75 4.29 4.36 1nyqA1 GLU 497 HB2 0.10 0.23 0.35 -0.04 2.09 2.72 1nyqA1 GLU 497 HB3 0.09 -0.07 0.05 -0.04 1.99 2.01 1nyqA1 GLU 497 HG2 0.08 0.03 0.08 -0.04 2.34 2.50 1nyqA1 GLU 497 HG3 0.07 -0.12 0.08 -0.04 2.34 2.33 1nyqA1 ARG 498 H 0.13 0.38 0.15 -0.55 8.46 8.56 1nyqA1 ARG 498 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 1nyqA1 ARG 498 HB2 0.15 -0.05 0.09 -0.04 1.90 2.05 1nyqA1 ARG 498 HB3 -0.04 0.51 0.18 -0.04 1.80 2.41 1nyqA1 ARG 498 HG2 0.14 0.10 -0.16 -0.04 1.67 1.70 1nyqA1 ARG 498 HG3 0.21 -0.04 -0.13 -0.04 1.67 1.67 1nyqA1 ARG 498 HD2 0.10 -0.09 -0.04 -0.04 3.22 3.15 1nyqA1 ARG 498 HD3 0.17 -0.08 -0.10 -0.04 3.22 3.16 1nyqA1 PHE 499 H 0.28 0.58 -0.40 -0.55 8.34 8.24 1nyqA1 PHE 499 HA 0.04 0.15 0.80 -0.75 4.62 4.86 1nyqA1 PHE 499 HB2 0.07 0.06 -0.04 -0.04 3.15 3.20 1nyqA1 PHE 499 HB3 0.06 -0.00 0.01 -0.04 3.06 3.09 1nyqA1 PHE 499 HD2 0.03 0.08 -0.06 -0.04 7.28 7.30 1nyqA1 PHE 499 HE2 0.02 -0.07 -0.06 -0.04 7.38 7.22 1nyqA1 PHE 499 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1nyqA1 ASP 500 H 0.09 0.52 -0.48 -0.55 8.40 7.98 1nyqA1 ASP 500 HA 0.08 -0.00 0.38 -0.75 4.63 4.33 1nyqA1 ASP 500 HB2 0.03 -0.03 -0.07 -0.04 2.71 2.60 1nyqA1 ASP 500 HB3 0.06 0.11 -0.20 -0.04 2.70 2.63 1nyqA1 LEU 501 H 0.16 0.46 -0.07 -0.55 8.37 8.37 1nyqA1 LEU 501 HA 0.17 0.19 0.63 -0.75 4.35 4.59 1nyqA1 LEU 501 HB2 0.17 -0.06 0.09 -0.04 1.64 1.80 1nyqA1 LEU 501 HB3 0.25 -0.04 0.07 -0.04 1.64 1.88 1nyqA1 LEU 501 HG 0.29 -0.09 -0.17 -0.04 1.64 1.63 1nyqA1 LEU 501 HD13 0.17 -0.04 -0.10 -0.04 0.93 0.93 1nyqA1 LEU 501 HD23 0.26 0.06 -0.14 -0.04 0.89 1.03 1nyqA1 THR 502 H 0.32 0.26 0.18 -0.55 8.28 8.48 1nyqA1 THR 502 HA 0.11 0.16 0.67 -0.75 4.39 4.58 1nyqA1 THR 502 HB -0.05 0.10 -0.12 -0.04 4.32 4.21 1nyqA1 THR 502 HG23 -0.12 -0.00 -0.24 -0.04 1.22 0.82 1nyqA1 TYR 503 H -0.00 0.57 0.40 -0.55 8.29 8.71 1nyqA1 TYR 503 HA 0.18 0.27 0.81 -0.75 4.56 5.07 1nyqA1 TYR 503 HB2 0.18 -0.01 -0.02 -0.04 3.06 3.17 1nyqA1 TYR 503 HB3 0.22 0.04 -0.06 -0.04 2.98 3.14 1nyqA1 TYR 503 HD2 0.19 0.02 -0.21 -0.04 7.15 7.11 1nyqA1 TYR 503 HE2 0.06 0.01 -0.14 -0.04 6.85 6.74 1nyqA1 ILE 504 H 0.38 0.36 0.30 -0.55 8.25 8.74 1nyqA1 ILE 504 HA 0.14 0.28 1.25 -0.75 4.18 5.10 1nyqA1 ILE 504 HB 0.16 -0.02 0.01 -0.04 1.89 2.01 1nyqA1 ILE 504 HG12 0.27 0.11 -0.04 -0.04 1.49 1.79 1nyqA1 ILE 504 HG13 0.05 0.12 -0.30 -0.04 1.21 1.03 1nyqA1 ILE 504 HG23 0.17 -0.02 -0.22 -0.04 0.93 0.82 1nyqA1 ILE 504 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.79 1nyqA1 GLY 505 H 0.17 0.83 0.13 -0.55 8.43 9.02 1nyqA1 GLY 505 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 1nyqA1 GLY 505 HA3 0.10 -0.07 0.31 -0.51 4.01 3.85 1nyqA1 GLN 506 H -0.30 0.10 0.14 -0.55 8.47 7.87 1nyqA1 GLN 506 HA -0.24 0.11 0.39 -0.75 4.36 3.87 1nyqA1 GLN 506 HB2 -0.36 0.02 0.14 -0.04 2.15 1.91 1nyqA1 GLN 506 HB3 -0.13 -0.10 0.13 -0.04 2.02 1.88 1nyqA1 GLN 506 HG2 -0.05 0.01 -0.18 -0.04 2.40 2.14 1nyqA1 GLN 506 HG3 -0.05 0.05 0.04 -0.04 2.39 2.38 1nyqA1 GLN 506 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1nyqA1 GLN 506 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 1nyqA1 ASP 507 H -0.03 -0.12 -0.16 -0.55 8.40 7.53 1nyqA1 ASP 507 HA -0.00 0.22 0.75 -0.75 4.63 4.84 1nyqA1 ASP 507 HB2 -0.01 -0.20 0.16 -0.04 2.71 2.61 1nyqA1 ASP 507 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1nyqA1 GLY 508 H 0.00 -0.37 0.11 -0.55 8.43 7.63 1nyqA1 GLY 508 HA2 0.04 0.20 0.32 -0.51 4.01 4.06 1nyqA1 GLY 508 HA3 -0.01 0.07 0.31 -0.51 4.01 3.88 1nyqA1 GLU 509 H -0.02 -0.27 0.17 -0.55 8.60 7.93 1nyqA1 GLU 509 HA -0.13 0.10 0.40 -0.75 4.29 3.91 1nyqA1 GLU 509 HB2 -0.25 0.12 -0.07 -0.04 2.09 1.84 1nyqA1 GLU 509 HB3 -0.12 0.07 0.14 -0.04 1.99 2.04 1nyqA1 GLU 509 HG2 -0.01 0.10 0.07 -0.04 2.34 2.47 1nyqA1 GLU 509 HG3 -0.03 -0.05 0.18 -0.04 2.34 2.40 1nyqA1 HIS 510 H -0.12 0.10 0.23 -0.55 8.41 8.07 1nyqA1 HIS 510 HA -0.14 0.30 0.97 -0.75 4.63 5.01 1nyqA1 HIS 510 HB2 -0.10 -0.08 0.18 -0.04 3.26 3.21 1nyqA1 HIS 510 HB3 -0.08 0.08 0.01 -0.04 3.20 3.17 1nyqA1 HIS 510 HD2 -0.03 0.07 -0.15 -0.04 6.97 6.81 1nyqA1 HIS 510 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 1nyqA1 HIS 511 H -0.22 0.56 0.32 -0.55 8.41 8.53 1nyqA1 HIS 511 HA -0.15 0.12 0.94 -0.75 4.63 4.79 1nyqA1 HIS 511 HB2 -1.88 -0.04 -0.02 -0.04 3.26 1.28 1nyqA1 HIS 511 HB3 -0.63 0.08 -0.08 -0.04 3.20 2.52 1nyqA1 HIS 511 HD2 -0.23 0.00 -0.20 -0.04 6.97 6.50 1nyqA1 HIS 511 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1nyqA1 ARG 512 H 0.07 0.09 0.14 -0.55 8.46 8.20 1nyqA1 ARG 512 HA 0.11 0.30 0.55 -0.75 4.34 4.54 1nyqA1 ARG 512 HB2 0.07 -0.08 0.14 -0.04 1.90 1.99 1nyqA1 ARG 512 HB3 0.12 -0.07 0.11 -0.04 1.80 1.91 1nyqA1 ARG 512 HG2 0.10 -0.05 -0.11 -0.04 1.67 1.57 1nyqA1 ARG 512 HG3 0.10 0.18 -0.03 -0.04 1.67 1.88 1nyqA1 ARG 512 HD2 0.07 -0.14 0.02 -0.04 3.22 3.13 1nyqA1 ARG 512 HD3 0.09 -0.06 -0.07 -0.04 3.22 3.14 1nyqA1 PRO 513 HA 0.26 0.06 0.67 -0.51 4.44 4.91 1nyqA1 PRO 513 HB2 0.03 0.08 0.00 -0.04 2.28 2.36 1nyqA1 PRO 513 HB3 0.32 -0.02 -0.07 -0.04 2.02 2.21 1nyqA1 PRO 513 HG2 0.05 -0.03 -0.16 -0.04 2.03 1.85 1nyqA1 PRO 513 HG3 0.05 0.08 -0.11 -0.04 2.03 2.01 1nyqA1 PRO 513 HD2 0.15 0.12 -0.08 -0.04 3.68 3.82 1nyqA1 PRO 513 HD3 0.25 0.11 0.07 -0.04 3.65 4.05 1nyqA1 VAL 514 H -0.07 0.93 0.35 -0.55 8.24 8.90 1nyqA1 VAL 514 HA -0.22 0.22 1.00 -0.75 4.13 4.38 1nyqA1 VAL 514 HB -0.21 -0.07 -0.14 -0.04 2.12 1.65 1nyqA1 VAL 514 HG13 -0.79 0.01 -0.18 -0.04 0.97 -0.03 1nyqA1 VAL 514 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.67 1nyqA1 VAL 515 H -0.34 0.61 0.29 -0.55 8.24 8.25 1nyqA1 VAL 515 HA -0.42 0.45 1.26 -0.75 4.13 4.66 1nyqA1 VAL 515 HB -0.35 -0.04 0.05 -0.04 2.12 1.75 1nyqA1 VAL 515 HG13 -0.38 -0.03 -0.32 -0.04 0.97 0.20 1nyqA1 VAL 515 HG23 -1.19 0.03 -0.24 -0.04 0.95 -0.49 1nyqA1 ILE 516 H -0.20 0.68 0.32 -0.55 8.25 8.49 1nyqA1 ILE 516 HA 0.05 0.33 1.08 -0.75 4.18 4.88 1nyqA1 ILE 516 HB -0.05 -0.05 0.13 -0.04 1.89 1.89 1nyqA1 ILE 516 HG12 0.08 0.02 -0.10 -0.04 1.49 1.45 1nyqA1 ILE 516 HG13 -0.08 -0.05 -0.23 -0.04 1.21 0.81 1nyqA1 ILE 516 HG23 0.10 0.02 -0.19 -0.04 0.93 0.82 1nyqA1 ILE 516 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.77 1nyqA1 HIS 517 H 0.23 0.37 0.18 -0.55 8.41 8.65 1nyqA1 HIS 517 HA -0.15 0.27 1.06 -0.75 4.63 5.05 1nyqA1 HIS 517 HB2 0.05 -0.12 0.03 -0.04 3.26 3.18 1nyqA1 HIS 517 HB3 -0.08 0.03 0.02 -0.04 3.20 3.13 1nyqA1 HIS 517 HD2 -0.08 0.05 -0.45 -0.04 6.97 6.44 1nyqA1 HIS 517 HE1 -0.79 -0.04 -0.12 -0.04 7.75 6.76 1nyqA1 ARG 518 H -0.11 0.59 0.34 -0.55 8.46 8.73 1nyqA1 ARG 518 HA -0.01 0.51 1.13 -0.75 4.34 5.21 1nyqA1 ARG 518 HB2 -0.05 -0.03 -0.04 -0.04 1.90 1.73 1nyqA1 ARG 518 HB3 -0.07 -0.02 0.01 -0.04 1.80 1.68 1nyqA1 ARG 518 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.53 1nyqA1 ARG 518 HG3 -0.03 -0.03 -0.22 -0.04 1.67 1.35 1nyqA1 ARG 518 HD2 0.05 -0.03 -0.12 -0.04 3.22 3.09 1nyqA1 ARG 518 HD3 -0.05 0.01 0.26 -0.04 3.22 3.39 1nyqA1 GLY 519 H -0.02 0.47 0.25 -0.55 8.43 8.58 1nyqA1 GLY 519 HA2 -0.04 0.50 0.99 -0.51 4.01 4.94 1nyqA1 GLY 519 HA3 -0.01 -0.04 0.36 -0.51 4.01 3.81 1nyqA1 VAL 520 H -0.06 0.28 0.02 -0.55 8.24 7.93 1nyqA1 VAL 520 HA -0.01 0.02 0.40 -0.75 4.13 3.79 1nyqA1 VAL 520 HB -0.08 -0.01 0.12 -0.04 2.12 2.10 1nyqA1 VAL 520 HG13 0.01 0.02 -0.23 -0.04 0.97 0.73 1nyqA1 VAL 520 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.81 1nyqA1 VAL 521 H -0.09 0.13 -0.01 -0.55 8.24 7.71 1nyqA1 VAL 521 HA -0.14 0.24 0.79 -0.75 4.13 4.26 1nyqA1 VAL 521 HB -0.21 -0.04 -0.01 -0.04 2.12 1.81 1nyqA1 VAL 521 HG13 -0.26 -0.00 -0.00 -0.04 0.97 0.66 1nyqA1 VAL 521 HG23 -1.69 0.02 0.02 -0.04 0.95 -0.74 1nyqA1 SER 522 H 0.03 0.19 -0.71 -0.55 8.46 7.42 1nyqA1 SER 522 HA 0.04 0.02 0.22 -0.75 4.49 4.02 1nyqA1 SER 522 HB2 0.15 0.29 -0.07 -0.04 3.95 4.28 1nyqA1 SER 522 HB3 0.26 0.09 -0.13 -0.04 3.93 4.10 1nyqA1 THR 523 H 0.08 0.17 0.16 -0.55 8.28 8.13 1nyqA1 THR 523 HA 0.03 0.19 0.75 -0.75 4.39 4.60 1nyqA1 THR 523 HB 0.06 -0.15 -0.01 -0.04 4.32 4.19 1nyqA1 THR 523 HG23 0.03 0.02 -0.21 -0.04 1.22 1.02 1nyqA1 MET 524 H 0.04 0.70 0.33 -0.55 8.47 9.00 1nyqA1 MET 524 HA 0.11 0.14 0.34 -0.75 4.52 4.36 1nyqA1 MET 524 HB2 0.04 -0.15 0.17 -0.04 2.15 2.17 1nyqA1 MET 524 HB3 -0.12 0.04 0.03 -0.04 2.03 1.93 1nyqA1 MET 524 HG2 -0.07 0.06 0.08 -0.04 2.63 2.66 1nyqA1 MET 524 HG3 -0.19 0.01 0.01 -0.04 2.56 2.34 1nyqA1 MET 524 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1nyqA1 GLU 525 H 0.25 0.01 -0.09 -0.55 8.60 8.23 1nyqA1 GLU 525 HA 0.25 0.03 0.37 -0.75 4.29 4.19 1nyqA1 GLU 525 HB2 0.10 -0.10 0.10 -0.04 2.09 2.14 1nyqA1 GLU 525 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 1nyqA1 GLU 525 HG2 0.13 0.08 0.05 -0.04 2.34 2.56 1nyqA1 GLU 525 HG3 0.57 0.01 0.03 -0.04 2.34 2.91 1nyqA1 ARG 526 H 0.07 -0.07 -0.12 -0.55 8.46 7.79 1nyqA1 ARG 526 HA -0.06 0.17 0.50 -0.75 4.34 4.20 1nyqA1 ARG 526 HB2 0.02 -0.03 0.15 -0.04 1.90 2.00 1nyqA1 ARG 526 HB3 0.05 -0.07 0.16 -0.04 1.80 1.89 1nyqA1 ARG 526 HG2 -0.06 -0.08 0.01 -0.04 1.67 1.50 1nyqA1 ARG 526 HG3 -0.05 0.14 0.18 -0.04 1.67 1.90 1nyqA1 ARG 526 HD2 0.01 -0.06 0.10 -0.04 3.22 3.23 1nyqA1 ARG 526 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.06 1nyqA1 PHE 527 H 0.21 0.96 -0.15 -0.55 8.34 8.81 1nyqA1 PHE 527 HA 0.02 -0.04 0.29 -0.75 4.62 4.13 1nyqA1 PHE 527 HB2 -0.00 0.11 -0.01 -0.04 3.15 3.20 1nyqA1 PHE 527 HB3 0.01 -0.01 0.05 -0.04 3.06 3.07 1nyqA1 PHE 527 HD2 -0.04 -0.03 -0.24 -0.04 7.28 6.92 1nyqA1 PHE 527 HE2 -0.38 0.01 -0.05 -0.04 7.38 6.92 1nyqA1 PHE 527 HZ -1.36 0.02 -0.04 -0.04 7.32 5.90 1nyqA1 VAL 528 H 0.21 0.77 0.01 -0.55 8.24 8.69 1nyqA1 VAL 528 HA 0.08 0.08 0.52 -0.75 4.13 4.06 1nyqA1 VAL 528 HB 0.22 0.04 0.08 -0.04 2.12 2.42 1nyqA1 VAL 528 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.86 1nyqA1 VAL 528 HG23 0.35 0.02 -0.01 -0.04 0.95 1.28 1nyqA1 ALA 529 H -0.10 0.62 -0.10 -0.55 8.40 8.27 1nyqA1 ALA 529 HA -0.18 -0.04 0.37 -0.75 4.34 3.74 1nyqA1 ALA 529 HB3 -0.66 0.02 -0.02 -0.04 1.41 0.70 1nyqA1 PHE 530 H -0.10 0.57 -0.16 -0.55 8.34 8.09 1nyqA1 PHE 530 HA -0.29 -0.06 0.43 -0.75 4.62 3.95 1nyqA1 PHE 530 HB2 -0.31 -0.01 0.05 -0.04 3.15 2.83 1nyqA1 PHE 530 HB3 -0.52 0.17 0.11 -0.04 3.06 2.78 1nyqA1 PHE 530 HD2 -0.68 -0.01 -0.10 -0.04 7.28 6.46 1nyqA1 PHE 530 HE2 -1.25 0.09 -0.05 -0.04 7.38 6.13 1nyqA1 PHE 530 HZ -0.44 0.08 0.04 -0.04 7.32 6.96 1nyqA1 LEU 531 H -0.27 0.61 -0.08 -0.55 8.37 8.08 1nyqA1 LEU 531 HA -0.27 0.01 0.28 -0.75 4.35 3.63 1nyqA1 LEU 531 HB2 -0.15 0.03 0.12 -0.04 1.64 1.60 1nyqA1 LEU 531 HB3 0.03 -0.00 0.18 -0.04 1.64 1.80 1nyqA1 LEU 531 HG 0.32 -0.02 -0.22 -0.04 1.64 1.69 1nyqA1 LEU 531 HD13 0.31 -0.00 0.02 -0.04 0.93 1.22 1nyqA1 LEU 531 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.96 1nyqA1 THR 532 H -0.02 0.81 -0.25 -0.55 8.28 8.28 1nyqA1 THR 532 HA -0.17 0.02 0.37 -0.75 4.39 3.85 1nyqA1 THR 532 HB 0.07 -0.01 0.17 -0.04 4.32 4.51 1nyqA1 THR 532 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 1nyqA1 GLU 533 H -0.18 0.52 0.02 -0.55 8.60 8.42 1nyqA1 GLU 533 HA -0.14 0.17 0.44 -0.75 4.29 4.01 1nyqA1 GLU 533 HB2 -0.28 0.09 0.24 -0.04 2.09 2.10 1nyqA1 GLU 533 HB3 -0.15 -0.07 0.08 -0.04 1.99 1.82 1nyqA1 GLU 533 HG2 0.00 0.07 0.26 -0.04 2.34 2.64 1nyqA1 GLU 533 HG3 -0.03 0.16 0.27 -0.04 2.34 2.70 1nyqA1 GLU 534 H -0.62 0.83 -0.05 -0.55 8.60 8.22 1nyqA1 GLU 534 HA -0.39 -0.04 0.39 -0.75 4.29 3.49 1nyqA1 GLU 534 HB2 -1.45 0.05 0.03 -0.04 2.09 0.68 1nyqA1 GLU 534 HB3 -0.46 0.10 -0.01 -0.04 1.99 1.57 1nyqA1 GLU 534 HG2 -0.77 -0.03 -0.00 -0.04 2.34 1.49 1nyqA1 GLU 534 HG3 -0.24 0.02 0.08 -0.04 2.34 2.17 1nyqA1 THR 535 H -0.29 0.42 -0.68 -0.55 8.28 7.18 1nyqA1 THR 535 HA -0.17 0.18 0.94 -0.75 4.39 4.59 1nyqA1 THR 535 HB -0.16 0.00 -0.10 -0.04 4.32 4.02 1nyqA1 THR 535 HG23 -0.64 0.01 -0.01 -0.04 1.22 0.54 1nyqA1 LYS 536 H -0.21 0.43 0.02 -0.55 8.42 8.10 1nyqA1 LYS 536 HA -0.15 0.01 0.34 -0.75 4.32 3.76 1nyqA1 LYS 536 HB2 -0.10 0.02 0.07 -0.04 1.87 1.82 1nyqA1 LYS 536 HB3 -0.08 -0.06 0.17 -0.04 1.79 1.78 1nyqA1 LYS 536 HG2 -0.10 0.09 0.06 -0.04 1.46 1.46 1nyqA1 LYS 536 HG3 -0.11 0.02 -0.31 -0.04 1.46 1.02 1nyqA1 LYS 536 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.55 1nyqA1 LYS 536 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.54 1nyqA1 LYS 536 HE2 -0.04 -0.08 -0.01 -0.04 2.99 2.81 1nyqA1 LYS 536 HE3 -0.07 0.06 -0.02 -0.04 2.99 2.92 1nyqA1 GLY 537 H -0.49 0.15 -0.79 -0.55 8.43 6.75 1nyqA1 GLY 537 HA2 -0.55 -0.07 0.26 -0.51 4.01 3.15 1nyqA1 GLY 537 HA3 -0.26 0.17 0.78 -0.51 4.01 4.19 1nyqA1 ALA 538 H -0.31 0.52 -0.17 -0.55 8.40 7.89 1nyqA1 ALA 538 HA -0.36 0.16 0.52 -0.75 4.34 3.91 1nyqA1 ALA 538 HB3 -0.14 -0.02 0.10 -0.04 1.41 1.31 1nyqA1 PHE 539 H -0.21 0.59 0.05 -0.55 8.34 8.22 1nyqA1 PHE 539 HA -0.07 0.05 0.33 -0.75 4.62 4.17 1nyqA1 PHE 539 HB2 -0.10 0.00 0.05 -0.04 3.15 3.06 1nyqA1 PHE 539 HB3 -0.14 0.00 -0.14 -0.04 3.06 2.74 1nyqA1 PHE 539 HD2 -0.08 0.07 0.00 -0.04 7.28 7.23 1nyqA1 PHE 539 HE2 -0.04 -0.04 -0.15 -0.04 7.38 7.11 1nyqA1 PHE 539 HZ -0.01 -0.10 -0.07 -0.04 7.32 7.10 1nyqA1 PRO 540 HA 0.13 0.03 0.51 -0.51 4.44 4.60 1nyqA1 PRO 540 HB2 0.45 0.05 0.01 -0.04 2.28 2.75 1nyqA1 PRO 540 HB3 0.28 -0.03 0.21 -0.04 2.02 2.44 1nyqA1 PRO 540 HG2 -0.19 -0.11 0.11 -0.04 2.03 1.80 1nyqA1 PRO 540 HG3 0.18 0.12 0.09 -0.04 2.03 2.38 1nyqA1 PRO 540 HD2 0.16 0.06 0.22 -0.04 3.68 4.08 1nyqA1 PRO 540 HD3 0.09 0.17 0.18 -0.04 3.65 4.04 1nyqA1 THR 541 H 0.17 0.12 0.15 -0.55 8.28 8.17 1nyqA1 THR 541 HA 0.12 0.10 0.28 -0.75 4.39 4.14 1nyqA1 THR 541 HB 0.18 0.01 0.02 -0.04 4.32 4.48 1nyqA1 THR 541 HG23 0.15 0.00 -0.14 -0.04 1.22 1.18 1nyqA1 TRP 542 H 0.48 0.15 -0.18 -0.55 7.97 7.87 1nyqA1 TRP 542 HA -0.04 0.00 0.32 -0.75 4.62 4.15 1nyqA1 TRP 542 HB2 -0.08 -0.00 0.03 -0.04 3.23 3.13 1nyqA1 TRP 542 HB3 -0.08 0.05 0.16 -0.04 3.23 3.32 1nyqA1 TRP 542 HD1 -0.05 -0.04 -0.10 -0.04 7.22 6.99 1nyqA1 TRP 542 HE1 -0.18 0.09 -0.02 -0.04 10.20 10.04 1nyqA1 TRP 542 HE3 -0.12 -0.01 -0.12 -0.04 7.59 7.30 1nyqA1 TRP 542 HZ2 -1.40 0.03 -0.08 -0.04 7.44 5.95 1nyqA1 TRP 542 HZ3 -0.26 -0.03 -0.10 -0.04 7.13 6.70 1nyqA1 TRP 542 HH2 -1.31 -0.07 -0.06 -0.04 7.19 5.71 1nyqA1 LEU 543 H -0.67 0.16 -0.26 -0.55 8.37 7.06 1nyqA1 LEU 543 HA -0.49 0.06 0.49 -0.75 4.35 3.66 1nyqA1 LEU 543 HB2 -0.47 0.06 0.02 -0.04 1.64 1.21 1nyqA1 LEU 543 HB3 -0.54 -0.08 0.04 -0.04 1.64 1.02 1nyqA1 LEU 543 HG -3.13 -0.02 -0.02 -0.04 1.64 -1.58 1nyqA1 LEU 543 HD13 -0.43 -0.01 -0.00 -0.04 0.93 0.45 1nyqA1 LEU 543 HD23 -1.34 0.01 -0.08 -0.04 0.89 -0.55 1nyqA1 ALA 544 H -0.07 0.38 -0.35 -0.55 8.40 7.82 1nyqA1 ALA 544 HA -0.03 -0.01 0.30 -0.75 4.34 3.84 1nyqA1 ALA 544 HB3 0.05 0.05 -0.07 -0.04 1.41 1.40 1nyqA1 PRO 545 HA -0.06 0.04 0.41 -0.51 4.44 4.32 1nyqA1 PRO 545 HB2 -0.00 0.00 0.09 -0.04 2.28 2.33 1nyqA1 PRO 545 HB3 -0.02 -0.11 0.11 -0.04 2.02 1.97 1nyqA1 PRO 545 HG2 -0.04 0.01 0.06 -0.04 2.03 2.01 1nyqA1 PRO 545 HG3 -0.13 0.09 0.12 -0.04 2.03 2.07 1nyqA1 PRO 545 HD2 0.02 0.14 0.21 -0.04 3.68 4.01 1nyqA1 PRO 545 HD3 -0.26 0.16 0.20 -0.04 3.65 3.71 1nyqA1 LYS 546 H 0.01 0.33 -0.18 -0.55 8.42 8.03 1nyqA1 LYS 546 HA 0.02 0.05 0.63 -0.75 4.32 4.27 1nyqA1 LYS 546 HB2 0.02 -0.02 -0.07 -0.04 1.87 1.76 1nyqA1 LYS 546 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 1nyqA1 LYS 546 HG2 0.04 -0.01 -0.45 -0.04 1.46 1.00 1nyqA1 LYS 546 HG3 0.04 0.01 -0.20 -0.04 1.46 1.27 1nyqA1 LYS 546 HD2 0.02 0.03 -0.13 -0.04 1.69 1.56 1nyqA1 LYS 546 HD3 0.03 -0.07 -0.18 -0.04 1.68 1.42 1nyqA1 LYS 546 HE2 0.03 -0.05 -0.16 -0.04 2.99 2.77 1nyqA1 LYS 546 HE3 0.02 0.06 -0.12 -0.04 2.99 2.90 1nyqA1 GLN 547 H 0.05 0.59 0.28 -0.55 8.47 8.84 1nyqA1 GLN 547 HA 0.10 0.16 0.72 -0.75 4.36 4.59 1nyqA1 GLN 547 HB2 0.06 -0.04 0.13 -0.04 2.15 2.26 1nyqA1 GLN 547 HB3 0.12 -0.12 -0.00 -0.04 2.02 1.97 1nyqA1 GLN 547 HG2 0.08 0.15 0.00 -0.04 2.40 2.59 1nyqA1 GLN 547 HG3 0.04 0.13 -0.08 -0.04 2.39 2.44 1nyqA1 GLN 547 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.89 1nyqA1 GLN 547 HE22 0.08 0.32 -0.21 -0.04 7.69 7.84 1nyqA1 VAL 548 H 0.08 0.45 0.31 -0.55 8.24 8.52 1nyqA1 VAL 548 HA 0.19 0.37 1.05 -0.75 4.13 4.98 1nyqA1 VAL 548 HB 0.09 -0.11 -0.04 -0.04 2.12 2.02 1nyqA1 VAL 548 HG13 0.15 -0.03 -0.28 -0.04 0.97 0.76 1nyqA1 VAL 548 HG23 0.18 0.01 -0.33 -0.04 0.95 0.76 1nyqA1 GLN 549 H 0.09 0.95 0.36 -0.55 8.47 9.32 1nyqA1 GLN 549 HA 0.04 0.15 1.00 -0.75 4.36 4.78 1nyqA1 GLN 549 HB2 0.04 0.06 -0.06 -0.04 2.15 2.15 1nyqA1 GLN 549 HB3 0.04 -0.04 0.17 -0.04 2.02 2.15 1nyqA1 GLN 549 HG2 0.02 0.01 -0.08 -0.04 2.40 2.31 1nyqA1 GLN 549 HG3 0.02 -0.05 -0.29 -0.04 2.39 2.03 1nyqA1 GLN 549 HE21 0.03 -0.02 -0.12 -0.04 6.97 6.81 1nyqA1 GLN 549 HE22 0.02 0.01 -0.09 -0.04 7.69 7.59 1nyqA1 ILE 550 H 0.01 0.63 0.25 -0.55 8.25 8.60 1nyqA1 ILE 550 HA -0.01 0.32 0.99 -0.75 4.18 4.72 1nyqA1 ILE 550 HB -0.04 -0.11 0.03 -0.04 1.89 1.72 1nyqA1 ILE 550 HG12 -0.01 -0.01 -0.20 -0.04 1.49 1.24 1nyqA1 ILE 550 HG13 -0.01 0.16 -0.09 -0.04 1.21 1.23 1nyqA1 ILE 550 HG23 -0.07 -0.03 -0.10 -0.04 0.93 0.69 1nyqA1 ILE 550 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.59 1nyqA1 ILE 551 H 0.00 0.70 0.27 -0.55 8.25 8.68 1nyqA1 ILE 551 HA 0.04 0.23 0.98 -0.75 4.18 4.68 1nyqA1 ILE 551 HB 0.02 -0.08 0.09 -0.04 1.89 1.88 1nyqA1 ILE 551 HG12 0.03 0.02 -0.18 -0.04 1.49 1.31 1nyqA1 ILE 551 HG13 0.02 -0.04 -0.51 -0.04 1.21 0.64 1nyqA1 ILE 551 HG23 0.05 0.04 -0.03 -0.04 0.93 0.95 1nyqA1 ILE 551 HD13 0.01 -0.01 -0.26 -0.04 0.88 0.59 1nyqA1 PRO 552 HA 0.07 0.12 0.67 -0.51 4.44 4.80 1nyqA1 PRO 552 HB2 0.22 -0.12 -0.24 -0.04 2.28 2.10 1nyqA1 PRO 552 HB3 0.12 0.05 -0.09 -0.04 2.02 2.06 1nyqA1 PRO 552 HG2 0.13 -0.00 -0.23 -0.04 2.03 1.90 1nyqA1 PRO 552 HG3 0.18 0.02 -0.13 -0.04 2.03 2.05 1nyqA1 PRO 552 HD2 0.09 0.36 0.18 -0.04 3.68 4.26 1nyqA1 PRO 552 HD3 0.06 0.13 -0.06 -0.04 3.65 3.75 1nyqA1 VAL 553 H 0.22 0.40 0.24 -0.55 8.24 8.56 1nyqA1 VAL 553 HA 0.12 0.14 0.55 -0.75 4.13 4.18 1nyqA1 VAL 553 HB 0.32 -0.08 0.29 -0.04 2.12 2.61 1nyqA1 VAL 553 HG13 0.21 -0.00 -0.07 -0.04 0.97 1.08 1nyqA1 VAL 553 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.80 1nyqA1 ASN 554 H 0.62 0.10 0.14 -0.55 8.53 8.84 1nyqA1 ASN 554 HA 0.02 0.28 0.90 -0.75 4.76 5.21 1nyqA1 ASN 554 HB2 -0.12 0.16 0.06 -0.04 2.88 2.94 1nyqA1 ASN 554 HB3 -0.62 -0.08 0.25 -0.04 2.79 2.31 1nyqA1 ASN 554 HD21 -0.07 0.10 0.04 -0.04 7.03 7.05 1nyqA1 ASN 554 HD22 -0.12 0.10 0.06 -0.04 7.74 7.74 1nyqA1 VAL 555 H 0.05 0.33 0.02 -0.55 8.24 8.09 1nyqA1 VAL 555 HA 0.17 0.06 0.26 -0.75 4.13 3.86 1nyqA1 VAL 555 HB 0.11 0.08 0.04 -0.04 2.12 2.31 1nyqA1 VAL 555 HG13 0.04 0.03 -0.00 -0.04 0.97 1.00 1nyqA1 VAL 555 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1nyqA1 ASP 556 H -0.01 -0.18 -0.67 -0.55 8.40 6.99 1nyqA1 ASP 556 HA -0.00 0.26 0.88 -0.75 4.63 5.01 1nyqA1 ASP 556 HB2 -0.03 -0.10 0.03 -0.04 2.71 2.57 1nyqA1 ASP 556 HB3 -0.02 0.07 -0.04 -0.04 2.70 2.67 1nyqA1 LEU 557 H -0.09 -0.11 0.04 -0.55 8.37 7.67 1nyqA1 LEU 557 HA -0.04 0.16 0.48 -0.75 4.35 4.19 1nyqA1 LEU 557 HB2 -0.21 -0.04 0.19 -0.04 1.64 1.54 1nyqA1 LEU 557 HB3 -0.66 -0.12 0.25 -0.04 1.64 1.07 1nyqA1 LEU 557 HG -0.14 0.04 -0.01 -0.04 1.64 1.48 1nyqA1 LEU 557 HD13 -0.06 0.02 0.03 -0.04 0.93 0.89 1nyqA1 LEU 557 HD23 -0.25 -0.01 0.03 -0.04 0.89 0.62 1nyqA1 HIS 558 H -0.20 0.34 0.22 -0.55 8.41 8.23 1nyqA1 HIS 558 HA 0.09 0.14 0.52 -0.75 4.63 4.63 1nyqA1 HIS 558 HB2 0.09 0.02 0.10 -0.04 3.26 3.43 1nyqA1 HIS 558 HB3 0.11 0.10 0.17 -0.04 3.20 3.53 1nyqA1 HIS 558 HD2 0.02 0.11 -0.14 -0.04 6.97 6.91 1nyqA1 HIS 558 HE1 0.02 0.07 0.05 -0.04 7.75 7.84 1nyqA1 TYR 559 H 0.24 0.13 -0.58 -0.55 8.29 7.53 1nyqA1 TYR 559 HA 0.09 0.03 0.27 -0.75 4.56 4.20 1nyqA1 TYR 559 HB2 0.04 0.22 -0.13 -0.04 3.06 3.16 1nyqA1 TYR 559 HB3 0.04 -0.05 0.07 -0.04 2.98 3.01 1nyqA1 TYR 559 HD2 0.04 -0.02 -0.05 -0.04 7.15 7.08 1nyqA1 TYR 559 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 1nyqA1 ASP 560 H 0.34 0.26 -0.03 -0.55 8.40 8.43 1nyqA1 ASP 560 HA 0.11 0.01 0.31 -0.75 4.63 4.32 1nyqA1 ASP 560 HB2 0.14 0.05 0.04 -0.04 2.71 2.90 1nyqA1 ASP 560 HB3 0.11 0.05 -0.04 -0.04 2.70 2.78 1nyqA1 TYR 561 H 0.20 0.13 -0.63 -0.55 8.29 7.44 1nyqA1 TYR 561 HA 0.00 0.07 0.49 -0.75 4.56 4.37 1nyqA1 TYR 561 HB2 0.03 0.01 0.09 -0.04 3.06 3.15 1nyqA1 TYR 561 HB3 0.03 0.15 0.14 -0.04 2.98 3.25 1nyqA1 TYR 561 HD2 -0.01 -0.00 0.00 -0.04 7.15 7.10 1nyqA1 TYR 561 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 1nyqA1 ALA 562 H -0.00 0.55 0.17 -0.55 8.40 8.58 1nyqA1 ALA 562 HA -0.26 -0.03 0.36 -0.75 4.34 3.66 1nyqA1 ALA 562 HB3 -0.18 -0.01 0.06 -0.04 1.41 1.24 1nyqA1 ARG 563 H -0.44 0.40 -0.22 -0.55 8.46 7.66 1nyqA1 ARG 563 HA -0.23 0.01 0.32 -0.75 4.34 3.69 1nyqA1 ARG 563 HB2 -0.57 -0.06 -0.04 -0.04 1.90 1.19 1nyqA1 ARG 563 HB3 -0.09 0.10 -0.02 -0.04 1.80 1.75 1nyqA1 ARG 563 HG2 -0.06 -0.02 0.03 -0.04 1.67 1.58 1nyqA1 ARG 563 HG3 0.11 -0.00 -0.02 -0.04 1.67 1.72 1nyqA1 ARG 563 HD2 0.03 0.02 -0.09 -0.04 3.22 3.13 1nyqA1 ARG 563 HD3 -0.03 -0.01 -0.27 -0.04 3.22 2.87 1nyqA1 GLN 564 H -0.10 0.44 -0.43 -0.55 8.47 7.84 1nyqA1 GLN 564 HA -0.03 -0.01 0.33 -0.75 4.36 3.90 1nyqA1 GLN 564 HB2 0.02 0.04 0.16 -0.04 2.15 2.32 1nyqA1 GLN 564 HB3 -0.07 0.30 0.28 -0.04 2.02 2.49 1nyqA1 GLN 564 HG2 -0.03 -0.02 -0.29 -0.04 2.40 2.02 1nyqA1 GLN 564 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.33 1nyqA1 GLN 564 HE21 0.15 -0.01 -0.02 -0.04 6.97 7.05 1nyqA1 GLN 564 HE22 0.06 -0.01 -0.06 -0.04 7.69 7.64 1nyqA1 LEU 565 H -0.26 0.66 -0.00 -0.55 8.37 8.22 1nyqA1 LEU 565 HA -0.12 -0.03 0.31 -0.75 4.35 3.77 1nyqA1 LEU 565 HB2 -0.40 -0.03 0.03 -0.04 1.64 1.19 1nyqA1 LEU 565 HB3 -0.25 0.12 0.13 -0.04 1.64 1.60 1nyqA1 LEU 565 HG -0.04 0.03 -0.46 -0.04 1.64 1.13 1nyqA1 LEU 565 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1nyqA1 LEU 565 HD23 -0.12 -0.02 -0.15 -0.04 0.89 0.56 1nyqA1 GLN 566 H -0.12 0.73 -0.22 -0.55 8.47 8.31 1nyqA1 GLN 566 HA -0.03 -0.06 0.24 -0.75 4.36 3.76 1nyqA1 GLN 566 HB2 -0.09 -0.03 -0.01 -0.04 2.15 1.99 1nyqA1 GLN 566 HB3 -0.07 0.16 0.18 -0.04 2.02 2.25 1nyqA1 GLN 566 HG2 -0.02 0.03 -0.20 -0.04 2.40 2.17 1nyqA1 GLN 566 HG3 -0.02 -0.06 -0.26 -0.04 2.39 2.01 1nyqA1 GLN 566 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 1nyqA1 GLN 566 HE22 -0.02 0.08 0.00 -0.04 7.69 7.70 1nyqA1 ASP 567 H -0.05 0.78 0.01 -0.55 8.40 8.60 1nyqA1 ASP 567 HA -0.01 -0.05 0.27 -0.75 4.63 4.09 1nyqA1 ASP 567 HB2 -0.02 0.12 0.15 -0.04 2.71 2.92 1nyqA1 ASP 567 HB3 -0.01 -0.05 -0.04 -0.04 2.70 2.56 1nyqA1 GLU 568 H -0.03 0.54 -0.37 -0.55 8.60 8.19 1nyqA1 GLU 568 HA -0.01 -0.02 0.40 -0.75 4.29 3.91 1nyqA1 GLU 568 HB2 -0.03 0.08 0.14 -0.04 2.09 2.23 1nyqA1 GLU 568 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1nyqA1 GLU 568 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 1nyqA1 GLU 568 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 1nyqA1 LEU 569 H -0.02 0.61 0.10 -0.55 8.37 8.51 1nyqA1 LEU 569 HA -0.05 -0.02 0.30 -0.75 4.35 3.83 1nyqA1 LEU 569 HB2 -0.01 0.11 0.12 -0.04 1.64 1.81 1nyqA1 LEU 569 HB3 -0.03 -0.08 -0.10 -0.04 1.64 1.40 1nyqA1 LEU 569 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1nyqA1 LEU 569 HD13 0.05 -0.03 -0.24 -0.04 0.93 0.67 1nyqA1 LEU 569 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 1nyqA1 LYS 570 H -0.02 0.81 -0.08 -0.55 8.42 8.58 1nyqA1 LYS 570 HA -0.01 0.20 0.41 -0.75 4.32 4.16 1nyqA1 LYS 570 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 1nyqA1 LYS 570 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.78 1nyqA1 LYS 570 HG2 -0.00 -0.00 -0.15 -0.04 1.46 1.26 1nyqA1 LYS 570 HG3 -0.00 0.02 0.12 -0.04 1.46 1.55 1nyqA1 LYS 570 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.55 1nyqA1 LYS 570 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1nyqA1 LYS 570 HE2 0.00 0.06 0.07 -0.04 2.99 3.08 1nyqA1 LYS 570 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1nyqA1 SER 571 H -0.02 0.57 -0.58 -0.55 8.46 7.88 1nyqA1 SER 571 HA -0.01 0.03 0.63 -0.75 4.49 4.39 1nyqA1 SER 571 HB2 -0.01 -0.12 0.18 -0.04 3.95 3.96 1nyqA1 SER 571 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 1nyqA1 GLN 572 H -0.03 0.75 -0.17 -0.55 8.47 8.47 1nyqA1 GLN 572 HA -0.03 0.18 0.92 -0.75 4.36 4.67 1nyqA1 GLN 572 HB2 -0.05 0.04 0.09 -0.04 2.15 2.19 1nyqA1 GLN 572 HB3 -0.07 -0.05 0.22 -0.04 2.02 2.08 1nyqA1 GLN 572 HG2 -0.04 0.01 0.10 -0.04 2.40 2.43 1nyqA1 GLN 572 HG3 -0.02 0.05 -0.17 -0.04 2.39 2.21 1nyqA1 GLN 572 HE21 -0.00 -0.08 -0.08 -0.04 6.97 6.78 1nyqA1 GLN 572 HE22 -0.02 0.05 -0.10 -0.04 7.69 7.59 1nyqA1 GLY 573 H -0.02 0.26 -0.27 -0.55 8.43 7.85 1nyqA1 GLY 573 HA2 -0.01 0.03 0.25 -0.51 4.01 3.76 1nyqA1 GLY 573 HA3 -0.02 0.07 0.40 -0.51 4.01 3.95 1nyqA1 VAL 574 H -0.03 0.25 -0.27 -0.55 8.24 7.64 1nyqA1 VAL 574 HA -0.01 0.18 0.61 -0.75 4.13 4.15 1nyqA1 VAL 574 HB -0.03 -0.16 -0.34 -0.04 2.12 1.55 1nyqA1 VAL 574 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 1nyqA1 VAL 574 HG23 -0.08 0.03 -0.16 -0.04 0.95 0.70 1nyqA1 ARG 575 H 0.01 0.24 0.10 -0.55 8.46 8.26 1nyqA1 ARG 575 HA 0.01 0.12 0.70 -0.75 4.34 4.41 1nyqA1 ARG 575 HB2 0.02 0.09 0.19 -0.04 1.90 2.15 1nyqA1 ARG 575 HB3 0.02 -0.03 0.18 -0.04 1.80 1.92 1nyqA1 ARG 575 HG2 0.00 -0.06 0.06 -0.04 1.67 1.62 1nyqA1 ARG 575 HG3 0.00 0.02 -0.11 -0.04 1.67 1.55 1nyqA1 ARG 575 HD2 -0.01 0.33 0.04 -0.04 3.22 3.54 1nyqA1 ARG 575 HD3 -0.01 -0.10 0.03 -0.04 3.22 3.10 1nyqA1 VAL 576 H 0.01 0.38 0.16 -0.55 8.24 8.24 1nyqA1 VAL 576 HA 0.04 0.35 0.93 -0.75 4.13 4.70 1nyqA1 VAL 576 HB 0.04 -0.02 -0.26 -0.04 2.12 1.84 1nyqA1 VAL 576 HG13 0.00 0.04 -0.16 -0.04 0.97 0.81 1nyqA1 VAL 576 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 1nyqA1 SER 577 H 0.02 0.45 0.31 -0.55 8.46 8.70 1nyqA1 SER 577 HA 0.01 0.12 0.70 -0.75 4.49 4.57 1nyqA1 SER 577 HB2 0.03 -0.01 0.01 -0.04 3.95 3.94 1nyqA1 SER 577 HB3 0.02 0.12 -0.12 -0.04 3.93 3.90 1nyqA1 ILE 578 H 0.02 0.19 0.13 -0.55 8.25 8.04 1nyqA1 ILE 578 HA -0.00 0.26 0.90 -0.75 4.18 4.59 1nyqA1 ILE 578 HB 0.04 -0.01 0.15 -0.04 1.89 2.03 1nyqA1 ILE 578 HG12 -0.31 -0.10 -0.25 -0.04 1.49 0.80 1nyqA1 ILE 578 HG13 -0.10 0.06 -0.21 -0.04 1.21 0.92 1nyqA1 ILE 578 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.68 1nyqA1 ILE 578 HD13 -0.10 0.01 -0.10 -0.04 0.88 0.65 1nyqA1 ASP 579 H 0.04 0.74 0.24 -0.55 8.40 8.87 1nyqA1 ASP 579 HA 0.06 0.08 0.65 -0.75 4.63 4.67 1nyqA1 ASP 579 HB2 0.04 0.06 0.03 -0.04 2.71 2.79 1nyqA1 ASP 579 HB3 0.05 0.02 0.20 -0.04 2.70 2.93 1nyqA1 ASP 580 H 0.10 0.36 0.01 -0.55 8.40 8.33 1nyqA1 ASP 580 HA 0.12 0.19 0.77 -0.75 4.63 4.95 1nyqA1 ASP 580 HB2 0.14 -0.01 0.18 -0.04 2.71 2.97 1nyqA1 ASP 580 HB3 0.31 -0.04 -0.04 -0.04 2.70 2.89 1nyqA1 ARG 581 H 0.08 0.13 -0.43 -0.55 8.46 7.69 1nyqA1 ARG 581 HA 0.04 0.13 0.60 -0.75 4.34 4.36 1nyqA1 ARG 581 HB2 0.09 -0.00 -0.06 -0.04 1.90 1.89 1nyqA1 ARG 581 HB3 0.06 0.01 -0.05 -0.04 1.80 1.78 1nyqA1 ARG 581 HG2 0.05 0.05 -0.04 -0.04 1.67 1.69 1nyqA1 ARG 581 HG3 0.07 -0.08 -0.05 -0.04 1.67 1.56 1nyqA1 ARG 581 HD2 0.09 0.01 -0.05 -0.04 3.22 3.22 1nyqA1 ARG 581 HD3 0.07 0.05 -0.04 -0.04 3.22 3.26 1nyqA1 ASN 582 H 0.02 0.16 0.09 -0.55 8.53 8.26 1nyqA1 ASN 582 HA 0.02 0.11 0.54 -0.75 4.76 4.67 1nyqA1 ASN 582 HB2 0.00 0.03 0.14 -0.04 2.88 3.00 1nyqA1 ASN 582 HB3 -0.00 0.00 0.22 -0.04 2.79 2.97 1nyqA1 ASN 582 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1nyqA1 ASN 582 HD22 -0.01 0.01 0.08 -0.04 7.74 7.77 1nyqA1 GLU 583 H 0.04 0.62 -0.04 -0.55 8.60 8.68 1nyqA1 GLU 583 HA -0.05 0.13 0.60 -0.75 4.29 4.21 1nyqA1 GLU 583 HB2 0.11 -0.00 -0.18 -0.04 2.09 1.97 1nyqA1 GLU 583 HB3 -0.20 -0.05 0.03 -0.04 1.99 1.73 1nyqA1 GLU 583 HG2 -0.14 0.11 0.09 -0.04 2.34 2.36 1nyqA1 GLU 583 HG3 -0.03 -0.10 -0.70 -0.04 2.34 1.47 1nyqA1 LYS 584 H -0.04 0.16 0.11 -0.55 8.42 8.10 1nyqA1 LYS 584 HA 0.05 0.09 0.55 -0.75 4.32 4.26 1nyqA1 LYS 584 HB2 0.05 -0.00 0.18 -0.04 1.87 2.05 1nyqA1 LYS 584 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 1nyqA1 LYS 584 HG2 0.01 0.04 0.03 -0.04 1.46 1.49 1nyqA1 LYS 584 HG3 -0.03 0.02 0.09 -0.04 1.46 1.50 1nyqA1 LYS 584 HD2 -0.01 0.04 0.04 -0.04 1.69 1.71 1nyqA1 LYS 584 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1nyqA1 LYS 584 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1nyqA1 LYS 584 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1nyqA1 MET 585 H 0.06 0.25 0.25 -0.55 8.47 8.48 1nyqA1 MET 585 HA 0.07 0.12 0.38 -0.75 4.52 4.34 1nyqA1 MET 585 HB2 0.05 0.12 0.19 -0.04 2.15 2.47 1nyqA1 MET 585 HB3 0.05 -0.10 0.15 -0.04 2.03 2.08 1nyqA1 MET 585 HG2 0.03 -0.01 -0.03 -0.04 2.63 2.58 1nyqA1 MET 585 HG3 0.03 0.02 -0.28 -0.04 2.56 2.30 1nyqA1 MET 585 HE3 0.06 -0.00 -0.11 -0.04 2.10 2.01 1nyqA1 GLY 586 H 0.06 0.06 -0.20 -0.55 8.43 7.80 1nyqA1 GLY 586 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 1nyqA1 GLY 586 HA3 0.05 0.04 0.28 -0.51 4.01 3.87 1nyqA1 TYR 587 H 0.18 0.42 -0.13 -0.55 8.29 8.20 1nyqA1 TYR 587 HA 0.01 0.04 0.44 -0.75 4.56 4.30 1nyqA1 TYR 587 HB2 0.01 -0.06 0.12 -0.04 3.06 3.09 1nyqA1 TYR 587 HB3 0.01 0.05 0.08 -0.04 2.98 3.09 1nyqA1 TYR 587 HD2 0.01 -0.01 -0.11 -0.04 7.15 7.00 1nyqA1 TYR 587 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1nyqA1 LYS 588 H 0.18 0.27 -0.22 -0.55 8.42 8.09 1nyqA1 LYS 588 HA -0.05 0.00 0.35 -0.75 4.32 3.87 1nyqA1 LYS 588 HB2 0.07 0.06 0.07 -0.04 1.87 2.03 1nyqA1 LYS 588 HB3 0.04 0.01 -0.03 -0.04 1.79 1.77 1nyqA1 LYS 588 HG2 0.12 -0.05 -0.04 -0.04 1.46 1.45 1nyqA1 LYS 588 HG3 0.19 -0.08 -0.23 -0.04 1.46 1.30 1nyqA1 LYS 588 HD2 0.09 -0.02 -0.00 -0.04 1.69 1.72 1nyqA1 LYS 588 HD3 0.07 0.05 0.06 -0.04 1.68 1.83 1nyqA1 LYS 588 HE2 0.09 -0.29 -0.07 -0.04 2.99 2.67 1nyqA1 LYS 588 HE3 0.10 -0.08 -0.00 -0.04 2.99 2.96 1nyqA1 ILE 589 H 0.01 0.70 -0.27 -0.55 8.25 8.15 1nyqA1 ILE 589 HA -0.01 0.07 0.53 -0.75 4.18 4.02 1nyqA1 ILE 589 HB 0.01 0.05 -0.01 -0.04 1.89 1.89 1nyqA1 ILE 589 HG12 0.01 0.02 -0.09 -0.04 1.49 1.40 1nyqA1 ILE 589 HG13 0.02 -0.00 -0.12 -0.04 1.21 1.07 1nyqA1 ILE 589 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1nyqA1 ILE 589 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 1nyqA1 ARG 590 H -0.08 0.41 -0.27 -0.55 8.46 7.98 1nyqA1 ARG 590 HA -0.03 0.17 0.95 -0.75 4.34 4.68 1nyqA1 ARG 590 HB2 -0.02 0.02 0.06 -0.04 1.90 1.91 1nyqA1 ARG 590 HB3 -0.08 0.03 0.16 -0.04 1.80 1.88 1nyqA1 ARG 590 HG2 -0.05 -0.01 -0.11 -0.04 1.67 1.46 1nyqA1 ARG 590 HG3 -0.03 0.01 0.06 -0.04 1.67 1.68 1nyqA1 ARG 590 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1nyqA1 ARG 590 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.12 1nyqA1 GLU 591 H -0.22 0.58 0.12 -0.55 8.60 8.54 1nyqA1 GLU 591 HA -0.17 0.07 0.44 -0.75 4.29 3.87 1nyqA1 GLU 591 HB2 -0.58 -0.01 0.07 -0.04 2.09 1.53 1nyqA1 GLU 591 HB3 -0.21 0.05 0.07 -0.04 1.99 1.85 1nyqA1 GLU 591 HG2 -0.09 0.03 -0.12 -0.04 2.34 2.12 1nyqA1 GLU 591 HG3 -0.15 0.01 0.06 -0.04 2.34 2.22 1nyqA1 ALA 592 H -0.06 0.20 -0.48 -0.55 8.40 7.51 1nyqA1 ALA 592 HA -0.02 0.13 0.51 -0.75 4.34 4.21 1nyqA1 ALA 592 HB3 0.00 0.03 -0.03 -0.04 1.41 1.36 1nyqA1 GLN 593 H 0.00 0.19 -0.28 -0.55 8.47 7.83 1nyqA1 GLN 593 HA 0.18 0.12 0.42 -0.75 4.36 4.33 1nyqA1 GLN 593 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 1nyqA1 GLN 593 HB3 0.02 0.02 0.11 -0.04 2.02 2.14 1nyqA1 GLN 593 HG2 0.01 -0.08 0.07 -0.04 2.40 2.36 1nyqA1 GLN 593 HG3 -0.01 0.04 0.16 -0.04 2.39 2.53 1nyqA1 GLN 593 HE21 -0.01 0.10 -0.09 -0.04 6.97 6.92 1nyqA1 GLN 593 HE22 0.04 -0.05 -0.14 -0.04 7.69 7.50 1nyqA1 MET 594 H -0.00 0.20 -0.60 -0.55 8.47 7.53 1nyqA1 MET 594 HA 0.03 0.07 0.51 -0.75 4.52 4.37 1nyqA1 MET 594 HB2 -0.03 0.10 0.11 -0.04 2.15 2.29 1nyqA1 MET 594 HB3 -0.04 0.12 0.10 -0.04 2.03 2.17 1nyqA1 MET 594 HG2 -0.02 0.03 0.00 -0.04 2.63 2.61 1nyqA1 MET 594 HG3 -0.02 -0.07 0.01 -0.04 2.56 2.44 1nyqA1 MET 594 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.97 1nyqA1 GLN 595 H -0.01 0.26 -0.17 -0.55 8.47 8.00 1nyqA1 GLN 595 HA -0.03 0.08 0.40 -0.75 4.36 4.07 1nyqA1 GLN 595 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.12 1nyqA1 GLN 595 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1nyqA1 GLN 595 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.32 1nyqA1 GLN 595 HG3 -0.03 0.44 0.22 -0.04 2.39 2.97 1nyqA1 GLN 595 HE21 -0.02 -0.11 -0.06 -0.04 6.97 6.73 1nyqA1 GLN 595 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.60 1nyqA1 LYS 596 H -0.02 0.09 -1.26 -0.55 8.42 6.68 1nyqA1 LYS 596 HA -0.33 0.01 0.16 -0.75 4.32 3.41 1nyqA1 LYS 596 HB2 -0.25 0.10 -0.17 -0.04 1.87 1.51 1nyqA1 LYS 596 HB3 -0.76 -0.07 0.01 -0.04 1.79 0.92 1nyqA1 LYS 596 HG2 -0.31 0.03 -0.02 -0.04 1.46 1.12 1nyqA1 LYS 596 HG3 -0.13 0.13 -0.16 -0.04 1.46 1.25 1nyqA1 LYS 596 HD2 -0.24 -0.06 -0.12 -0.04 1.69 1.22 1nyqA1 LYS 596 HD3 -0.39 -0.07 -0.16 -0.04 1.68 1.02 1nyqA1 LYS 596 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1nyqA1 LYS 596 HE3 -0.09 -0.06 0.06 -0.04 2.99 2.87 1nyqA1 ILE 597 H -0.01 0.28 -0.27 -0.55 8.25 7.70 1nyqA1 ILE 597 HA -0.02 0.24 0.44 -0.75 4.18 4.10 1nyqA1 ILE 597 HB 0.03 -0.11 -0.15 -0.04 1.89 1.61 1nyqA1 ILE 597 HG12 0.01 0.14 -0.14 -0.04 1.49 1.45 1nyqA1 ILE 597 HG13 0.00 0.07 -0.14 -0.04 1.21 1.10 1nyqA1 ILE 597 HG23 0.06 -0.02 -0.40 -0.04 0.93 0.53 1nyqA1 ILE 597 HD13 0.02 -0.06 -0.14 -0.04 0.88 0.66 1nyqA1 PRO 598 HA -0.12 -0.05 0.40 -0.51 4.44 4.17 1nyqA1 PRO 598 HB2 0.20 0.18 0.22 -0.04 2.28 2.84 1nyqA1 PRO 598 HB3 -0.01 -0.11 0.13 -0.04 2.02 1.99 1nyqA1 PRO 598 HG2 0.08 0.02 0.13 -0.04 2.03 2.23 1nyqA1 PRO 598 HG3 0.01 0.16 0.11 -0.04 2.03 2.27 1nyqA1 PRO 598 HD2 0.06 0.16 0.30 -0.04 3.68 4.16 1nyqA1 PRO 598 HD3 0.00 0.26 0.34 -0.04 3.65 4.21 1nyqA1 TYR 599 H 0.14 0.39 -0.12 -0.55 8.29 8.15 1nyqA1 TYR 599 HA 0.07 0.25 0.95 -0.75 4.56 5.08 1nyqA1 TYR 599 HB2 0.15 0.12 0.14 -0.04 3.06 3.43 1nyqA1 TYR 599 HB3 0.11 -0.14 -0.16 -0.04 2.98 2.75 1nyqA1 TYR 599 HD2 0.13 0.06 -0.12 -0.04 7.15 7.17 1nyqA1 TYR 599 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.83 1nyqA1 GLN 600 H 0.07 0.67 0.17 -0.55 8.47 8.84 1nyqA1 GLN 600 HA 0.05 0.19 0.85 -0.75 4.36 4.69 1nyqA1 GLN 600 HB2 0.03 0.05 -0.07 -0.04 2.15 2.12 1nyqA1 GLN 600 HB3 0.02 0.08 0.18 -0.04 2.02 2.26 1nyqA1 GLN 600 HG2 0.01 -0.10 -0.22 -0.04 2.40 2.05 1nyqA1 GLN 600 HG3 0.01 -0.00 -0.06 -0.04 2.39 2.30 1nyqA1 GLN 600 HE21 -0.00 0.19 0.08 -0.04 6.97 7.20 1nyqA1 GLN 600 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.56 1nyqA1 ILE 601 H 0.01 0.66 0.18 -0.55 8.25 8.55 1nyqA1 ILE 601 HA -0.11 0.22 0.86 -0.75 4.18 4.40 1nyqA1 ILE 601 HB -0.07 -0.05 0.03 -0.04 1.89 1.75 1nyqA1 ILE 601 HG12 -0.03 0.05 -0.28 -0.04 1.49 1.19 1nyqA1 ILE 601 HG13 -0.27 -0.01 -0.20 -0.04 1.21 0.69 1nyqA1 ILE 601 HG23 -0.18 -0.03 -0.31 -0.04 0.93 0.37 1nyqA1 ILE 601 HD13 -0.60 0.00 -0.27 -0.04 0.88 -0.03 1nyqA1 VAL 602 H -0.05 0.73 0.31 -0.55 8.24 8.68 1nyqA1 VAL 602 HA -0.01 0.30 0.99 -0.75 4.13 4.66 1nyqA1 VAL 602 HB -0.02 -0.06 0.13 -0.04 2.12 2.12 1nyqA1 VAL 602 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.77 1nyqA1 VAL 602 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.83 1nyqA1 VAL 603 H -0.00 0.50 0.11 -0.55 8.24 8.29 1nyqA1 VAL 603 HA -0.02 0.05 1.12 -0.75 4.13 4.53 1nyqA1 VAL 603 HB 0.00 0.05 -0.10 -0.04 2.12 2.04 1nyqA1 VAL 603 HG13 0.15 -0.02 -0.01 -0.04 0.97 1.05 1nyqA1 VAL 603 HG23 0.07 0.01 -0.13 -0.04 0.95 0.86 1nyqA1 GLY 604 H -0.12 0.12 0.08 -0.55 8.43 7.96 1nyqA1 GLY 604 HA2 -0.75 0.10 0.85 -0.51 4.01 3.69 1nyqA1 GLY 604 HA3 -0.23 0.02 0.42 -0.51 4.01 3.72 1nyqA1 ASP 605 H -0.13 0.15 0.21 -0.55 8.40 8.08 1nyqA1 ASP 605 HA -0.05 0.23 0.82 -0.75 4.63 4.87 1nyqA1 ASP 605 HB2 0.08 -0.02 0.15 -0.04 2.71 2.88 1nyqA1 ASP 605 HB3 0.02 0.10 -0.06 -0.04 2.70 2.72 1nyqA1 LYS 606 H -0.05 0.07 0.14 -0.55 8.42 8.03 1nyqA1 LYS 606 HA -0.03 0.14 0.40 -0.75 4.32 4.08 1nyqA1 LYS 606 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 1nyqA1 LYS 606 HB3 -0.03 -0.09 0.08 -0.04 1.79 1.71 1nyqA1 LYS 606 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 1nyqA1 LYS 606 HG3 -0.02 0.06 0.02 -0.04 1.46 1.49 1nyqA1 LYS 606 HD2 -0.02 -0.06 -0.11 -0.04 1.69 1.47 1nyqA1 LYS 606 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.58 1nyqA1 LYS 606 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.98 1nyqA1 LYS 606 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1nyqA1 GLU 607 H -0.09 -0.14 -0.59 -0.55 8.60 7.24 1nyqA1 GLU 607 HA -0.03 0.06 0.23 -0.75 4.29 3.79 1nyqA1 GLU 607 HB2 -0.06 -0.19 -0.03 -0.04 2.09 1.77 1nyqA1 GLU 607 HB3 0.13 0.30 -0.04 -0.04 1.99 2.34 1nyqA1 GLU 607 HG2 0.01 0.10 0.12 -0.04 2.34 2.53 1nyqA1 GLU 607 HG3 0.01 0.03 -0.37 -0.04 2.34 1.97 1nyqA1 VAL 608 H -0.22 0.31 -0.08 -0.55 8.24 7.70 1nyqA1 VAL 608 HA -1.54 0.05 0.33 -0.75 4.13 2.22 1nyqA1 VAL 608 HB -0.12 -0.03 0.11 -0.04 2.12 2.03 1nyqA1 VAL 608 HG13 -0.21 0.01 -0.02 -0.04 0.97 0.71 1nyqA1 VAL 608 HG23 0.00 0.11 0.14 -0.04 0.95 1.16 1nyqA1 GLU 609 H -0.15 0.42 -0.48 -0.55 8.60 7.85 1nyqA1 GLU 609 HA -0.10 0.06 0.47 -0.75 4.29 3.96 1nyqA1 GLU 609 HB2 -0.05 -0.05 0.07 -0.04 2.09 2.02 1nyqA1 GLU 609 HB3 -0.06 -0.01 0.15 -0.04 1.99 2.03 1nyqA1 GLU 609 HG2 -0.04 0.04 -0.14 -0.04 2.34 2.17 1nyqA1 GLU 609 HG3 -0.03 -0.03 -0.00 -0.04 2.34 2.23 1nyqA1 ASN 610 H -0.07 0.46 0.11 -0.55 8.53 8.48 1nyqA1 ASN 610 HA -0.03 0.05 0.43 -0.75 4.76 4.46 1nyqA1 ASN 610 HB2 -0.03 0.22 0.16 -0.04 2.88 3.19 1nyqA1 ASN 610 HB3 -0.01 -0.07 0.04 -0.04 2.79 2.71 1nyqA1 ASN 610 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.97 1nyqA1 ASN 610 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1nyqA1 ASN 611 H -0.15 0.35 -0.67 -0.55 8.53 7.52 1nyqA1 ASN 611 HA -0.02 0.04 0.26 -0.75 4.76 4.29 1nyqA1 ASN 611 HB2 0.00 0.10 -0.46 -0.04 2.88 2.49 1nyqA1 ASN 611 HB3 0.06 -0.14 0.33 -0.04 2.79 3.00 1nyqA1 ASN 611 HD21 0.05 -0.02 0.02 -0.04 7.03 7.03 1nyqA1 ASN 611 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 1nyqA1 GLN 612 H 0.05 0.30 0.01 -0.55 8.47 8.28 1nyqA1 GLN 612 HA 0.10 -0.25 0.88 -0.75 4.36 4.33 1nyqA1 GLN 612 HB2 0.04 0.26 0.20 -0.04 2.15 2.60 1nyqA1 GLN 612 HB3 0.04 0.05 -0.09 -0.04 2.02 1.97 1nyqA1 GLN 612 HG2 0.00 0.04 -0.24 -0.04 2.40 2.16 1nyqA1 GLN 612 HG3 0.01 -0.12 -0.27 -0.04 2.39 1.97 1nyqA1 GLN 612 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.82 1nyqA1 GLN 612 HE22 0.01 0.07 -0.14 -0.04 7.69 7.59 1nyqA1 VAL 613 H 0.02 0.76 0.29 -0.55 8.24 8.76 1nyqA1 VAL 613 HA 0.02 0.09 0.81 -0.75 4.13 4.30 1nyqA1 VAL 613 HB -0.19 0.04 -0.18 -0.04 2.12 1.75 1nyqA1 VAL 613 HG13 -0.02 -0.01 -0.36 -0.04 0.97 0.54 1nyqA1 VAL 613 HG23 -0.20 0.00 -0.25 -0.04 0.95 0.46 1nyqA1 ASN 614 H -0.05 0.42 0.16 -0.55 8.53 8.52 1nyqA1 ASN 614 HA -0.04 0.07 0.69 -0.75 4.76 4.73 1nyqA1 ASN 614 HB2 -0.03 -0.12 0.05 -0.04 2.88 2.74 1nyqA1 ASN 614 HB3 -0.04 0.35 0.33 -0.04 2.79 3.40 1nyqA1 ASN 614 HD21 -0.01 0.04 -0.11 -0.04 7.03 6.91 1nyqA1 ASN 614 HD22 -0.02 -0.07 -0.08 -0.04 7.74 7.53 1nyqA1 VAL 615 H -0.06 0.35 0.14 -0.55 8.24 8.12 1nyqA1 VAL 615 HA -0.11 0.20 0.88 -0.75 4.13 4.34 1nyqA1 VAL 615 HB -0.02 0.09 0.06 -0.04 2.12 2.21 1nyqA1 VAL 615 HG13 0.14 -0.01 -0.27 -0.04 0.97 0.80 1nyqA1 VAL 615 HG23 -0.45 -0.00 -0.22 -0.04 0.95 0.23 1nyqA1 ARG 616 H 0.03 0.34 0.13 -0.55 8.46 8.41 1nyqA1 ARG 616 HA 0.01 0.09 0.75 -0.75 4.34 4.44 1nyqA1 ARG 616 HB2 -0.01 -0.10 -0.16 -0.04 1.90 1.58 1nyqA1 ARG 616 HB3 -0.00 0.04 0.15 -0.04 1.80 1.95 1nyqA1 ARG 616 HG2 -0.03 0.29 -0.20 -0.04 1.67 1.69 1nyqA1 ARG 616 HG3 -0.02 -0.09 -0.26 -0.04 1.67 1.26 1nyqA1 ARG 616 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 1nyqA1 ARG 616 HD3 -0.04 0.08 -0.10 -0.04 3.22 3.12 1nyqA1 GLN 617 H 0.00 0.07 0.03 -0.55 8.47 8.03 1nyqA1 GLN 617 HA -0.28 0.30 0.64 -0.75 4.36 4.26 1nyqA1 GLN 617 HB2 -0.04 -0.05 0.04 -0.04 2.15 2.05 1nyqA1 GLN 617 HB3 -0.11 -0.05 0.21 -0.04 2.02 2.03 1nyqA1 GLN 617 HG2 0.00 0.08 0.03 -0.04 2.40 2.47 1nyqA1 GLN 617 HG3 0.09 -0.08 0.00 -0.04 2.39 2.36 1nyqA1 GLN 617 HE21 0.06 0.03 -0.00 -0.04 6.97 7.01 1nyqA1 GLN 617 HE22 0.08 -0.04 -0.01 -0.04 7.69 7.68 1nyqA1 TYR 618 H -0.05 0.26 0.25 -0.55 8.29 8.19 1nyqA1 TYR 618 HA -0.08 0.13 0.43 -0.75 4.56 4.29 1nyqA1 TYR 618 HB2 -0.10 0.20 -0.10 -0.04 3.06 3.01 1nyqA1 TYR 618 HB3 -0.09 -0.05 0.04 -0.04 2.98 2.84 1nyqA1 TYR 618 HD2 -0.05 -0.00 -0.09 -0.04 7.15 6.96 1nyqA1 TYR 618 HE2 -0.05 0.16 0.05 -0.04 6.85 6.96 1nyqA1 GLY 619 H -0.03 -0.01 -0.19 -0.55 8.43 7.66 1nyqA1 GLY 619 HA2 -0.07 0.09 0.20 -0.51 4.01 3.72 1nyqA1 GLY 619 HA3 -0.06 -0.04 0.20 -0.51 4.01 3.60 1nyqA1 SER 620 H -0.30 0.74 -0.42 -0.55 8.46 7.93 1nyqA1 SER 620 HA -0.21 0.03 0.32 -0.75 4.49 3.87 1nyqA1 SER 620 HB2 -0.15 -0.09 0.21 -0.04 3.95 3.89 1nyqA1 SER 620 HB3 -0.30 0.05 0.01 -0.04 3.93 3.65 1nyqA1 GLN 621 H -0.08 0.03 -0.34 -0.55 8.47 7.53 1nyqA1 GLN 621 HA -0.05 0.35 1.25 -0.75 4.36 5.16 1nyqA1 GLN 621 HB2 -0.04 0.13 -0.16 -0.04 2.15 2.03 1nyqA1 GLN 621 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 1nyqA1 GLN 621 HG2 -0.02 -0.07 0.12 -0.04 2.40 2.39 1nyqA1 GLN 621 HG3 -0.03 0.07 0.05 -0.04 2.39 2.45 1nyqA1 GLN 621 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1nyqA1 GLN 621 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1nyqA1 ASP 622 H -0.02 0.19 0.15 -0.55 8.40 8.17 1nyqA1 ASP 622 HA -0.02 0.15 0.88 -0.75 4.63 4.89 1nyqA1 ASP 622 HB2 -0.01 0.08 -0.08 -0.04 2.71 2.66 1nyqA1 ASP 622 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.71 1nyqA1 GLN 623 H -0.01 0.06 0.14 -0.55 8.47 8.11 1nyqA1 GLN 623 HA -0.00 0.34 0.69 -0.75 4.36 4.63 1nyqA1 GLN 623 HB2 -0.01 -0.08 -0.12 -0.04 2.15 1.89 1nyqA1 GLN 623 HB3 -0.01 0.04 -0.09 -0.04 2.02 1.92 1nyqA1 GLN 623 HG2 -0.01 -0.05 0.13 -0.04 2.40 2.43 1nyqA1 GLN 623 HG3 -0.01 -0.08 -0.08 -0.04 2.39 2.18 1nyqA1 GLN 623 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 1nyqA1 GLN 623 HE22 -0.01 -0.04 -0.07 -0.04 7.69 7.53 1nyqA1 GLU 624 H 0.01 0.46 0.32 -0.55 8.60 8.84 1nyqA1 GLU 624 HA 0.00 0.07 0.80 -0.75 4.29 4.41 1nyqA1 GLU 624 HB2 0.02 0.06 -0.06 -0.04 2.09 2.06 1nyqA1 GLU 624 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1nyqA1 GLU 624 HG2 0.02 -0.00 0.03 -0.04 2.34 2.34 1nyqA1 GLU 624 HG3 0.01 -0.04 0.09 -0.04 2.34 2.37 1nyqA1 THR 625 H 0.00 0.09 0.12 -0.55 8.28 7.94 1nyqA1 THR 625 HA -0.01 0.06 0.55 -0.75 4.39 4.24 1nyqA1 THR 625 HB 0.01 0.01 0.09 -0.04 4.32 4.38 1nyqA1 THR 625 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1nyqA1 VAL 626 H 0.00 0.42 0.36 -0.55 8.24 8.48 1nyqA1 VAL 626 HA 0.05 0.12 0.66 -0.75 4.13 4.21 1nyqA1 VAL 626 HB 0.02 -0.02 -0.03 -0.04 2.12 2.05 1nyqA1 VAL 626 HG13 0.15 0.02 0.03 -0.04 0.97 1.13 1nyqA1 VAL 626 HG23 0.05 0.06 -0.23 -0.04 0.95 0.80 1nyqA1 GLU 627 H 0.07 0.18 0.16 -0.55 8.60 8.46 1nyqA1 GLU 627 HA 0.06 0.15 0.62 -0.75 4.29 4.36 1nyqA1 GLU 627 HB2 0.04 0.12 0.13 -0.04 2.09 2.34 1nyqA1 GLU 627 HB3 0.06 -0.05 0.20 -0.04 1.99 2.16 1nyqA1 GLU 627 HG2 0.04 0.09 0.04 -0.04 2.34 2.47 1nyqA1 GLU 627 HG3 0.07 -0.27 -0.22 -0.04 2.34 1.88 1nyqA1 LYS 628 H 0.09 0.41 0.35 -0.55 8.42 8.72 1nyqA1 LYS 628 HA 0.14 0.03 0.17 -0.75 4.32 3.90 1nyqA1 LYS 628 HB2 0.15 0.11 -0.12 -0.04 1.87 1.97 1nyqA1 LYS 628 HB3 0.10 -0.01 0.05 -0.04 1.79 1.90 1nyqA1 LYS 628 HG2 0.08 -0.00 -0.16 -0.04 1.46 1.34 1nyqA1 LYS 628 HG3 0.04 -0.03 -0.15 -0.04 1.46 1.28 1nyqA1 LYS 628 HD2 -0.12 -0.02 -0.10 -0.04 1.69 1.41 1nyqA1 LYS 628 HD3 0.18 0.03 -0.12 -0.04 1.68 1.73 1nyqA1 LYS 628 HE2 0.08 -0.00 -0.08 -0.04 2.99 2.94 1nyqA1 LYS 628 HE3 0.03 0.00 -0.12 -0.04 2.99 2.87 1nyqA1 ASP 629 H 0.08 0.14 -0.16 -0.55 8.40 7.91 1nyqA1 ASP 629 HA 0.08 0.08 0.28 -0.75 4.63 4.32 1nyqA1 ASP 629 HB2 0.05 -0.04 0.08 -0.04 2.71 2.76 1nyqA1 ASP 629 HB3 0.04 0.05 -0.08 -0.04 2.70 2.67 1nyqA1 GLU 630 H 0.09 0.01 -0.22 -0.55 8.60 7.93 1nyqA1 GLU 630 HA 0.12 0.07 0.39 -0.75 4.29 4.11 1nyqA1 GLU 630 HB2 0.11 -0.05 0.21 -0.04 2.09 2.32 1nyqA1 GLU 630 HB3 0.13 0.05 -0.01 -0.04 1.99 2.11 1nyqA1 GLU 630 HG2 0.03 0.05 0.05 -0.04 2.34 2.43 1nyqA1 GLU 630 HG3 0.04 -0.05 0.08 -0.04 2.34 2.37 1nyqA1 PHE 631 H 0.23 0.47 -0.07 -0.55 8.34 8.42 1nyqA1 PHE 631 HA 0.00 -0.02 0.26 -0.75 4.62 4.10 1nyqA1 PHE 631 HB2 0.00 -0.06 -0.05 -0.04 3.15 2.99 1nyqA1 PHE 631 HB3 -0.00 0.15 -0.01 -0.04 3.06 3.15 1nyqA1 PHE 631 HD2 -0.08 0.01 -0.13 -0.04 7.28 7.04 1nyqA1 PHE 631 HE2 -0.39 0.03 -0.16 -0.04 7.38 6.81 1nyqA1 PHE 631 HZ -0.23 0.05 -0.18 -0.04 7.32 6.92 1nyqA1 ILE 632 H 0.03 0.52 -0.21 -0.55 8.25 8.03 1nyqA1 ILE 632 HA -0.53 -0.02 0.36 -0.75 4.18 3.24 1nyqA1 ILE 632 HB 0.01 0.09 0.06 -0.04 1.89 2.00 1nyqA1 ILE 632 HG12 -0.04 -0.06 -0.05 -0.04 1.49 1.31 1nyqA1 ILE 632 HG13 0.08 0.18 -0.02 -0.04 1.21 1.40 1nyqA1 ILE 632 HG23 -0.09 0.00 -0.14 -0.04 0.93 0.66 1nyqA1 ILE 632 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1nyqA1 TRP 633 H 0.14 0.39 -0.10 -0.55 7.97 7.86 1nyqA1 TRP 633 HA -0.10 0.00 0.33 -0.75 4.62 4.10 1nyqA1 TRP 633 HB2 -0.05 -0.03 0.15 -0.04 3.23 3.25 1nyqA1 TRP 633 HB3 -0.06 0.23 0.29 -0.04 3.23 3.66 1nyqA1 TRP 633 HD1 -0.04 -0.05 -0.10 -0.04 7.22 6.99 1nyqA1 TRP 633 HE1 -0.03 -0.01 -0.08 -0.04 10.20 10.04 1nyqA1 TRP 633 HE3 -0.05 -0.00 -0.00 -0.04 7.59 7.50 1nyqA1 TRP 633 HZ2 -0.03 0.01 -0.04 -0.04 7.44 7.33 1nyqA1 TRP 633 HZ3 -0.04 0.00 -0.02 -0.04 7.13 7.03 1nyqA1 TRP 633 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.10 1nyqA1 ASN 634 H 0.07 0.46 -0.09 -0.55 8.53 8.43 1nyqA1 ASN 634 HA -0.24 -0.01 0.31 -0.75 4.76 4.07 1nyqA1 ASN 634 HB2 -0.09 0.05 0.06 -0.04 2.88 2.86 1nyqA1 ASN 634 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.70 1nyqA1 ASN 634 HD21 0.15 -0.08 -0.14 -0.04 7.03 6.93 1nyqA1 ASN 634 HD22 0.14 -0.03 -0.17 -0.04 7.74 7.64 1nyqA1 LEU 635 H -0.57 0.79 -0.06 -0.55 8.37 7.99 1nyqA1 LEU 635 HA -0.37 -0.01 0.42 -0.75 4.35 3.64 1nyqA1 LEU 635 HB2 -1.21 -0.03 0.05 -0.04 1.64 0.41 1nyqA1 LEU 635 HB3 -0.69 0.00 0.18 -0.04 1.64 1.09 1nyqA1 LEU 635 HG -0.26 0.04 -0.24 -0.04 1.64 1.13 1nyqA1 LEU 635 HD13 -0.47 -0.01 -0.06 -0.04 0.93 0.36 1nyqA1 LEU 635 HD23 -0.22 -0.02 -0.14 -0.04 0.89 0.47 1nyqA1 VAL 636 H -0.38 0.57 0.12 -0.55 8.24 8.00 1nyqA1 VAL 636 HA -0.22 -0.01 0.32 -0.75 4.13 3.47 1nyqA1 VAL 636 HB -0.34 0.15 0.09 -0.04 2.12 1.98 1nyqA1 VAL 636 HG13 -0.25 -0.01 -0.05 -0.04 0.97 0.62 1nyqA1 VAL 636 HG23 -0.17 -0.01 0.06 -0.04 0.95 0.80 1nyqA1 ASP 637 H -0.50 0.32 -0.85 -0.55 8.40 6.82 1nyqA1 ASP 637 HA -0.46 0.05 0.69 -0.75 4.63 4.16 1nyqA1 ASP 637 HB2 -1.23 0.04 0.00 -0.04 2.71 1.48 1nyqA1 ASP 637 HB3 -0.48 0.05 0.14 -0.04 2.70 2.38 1nyqA1 GLU 638 H -0.24 0.88 0.30 -0.55 8.60 9.00 1nyqA1 GLU 638 HA -0.10 -0.02 0.43 -0.75 4.29 3.84 1nyqA1 GLU 638 HB2 -0.03 -0.07 0.15 -0.04 2.09 2.09 1nyqA1 GLU 638 HB3 -0.08 0.13 0.26 -0.04 1.99 2.25 1nyqA1 GLU 638 HG2 0.06 -0.01 -0.26 -0.04 2.34 2.10 1nyqA1 GLU 638 HG3 0.04 0.00 0.03 -0.04 2.34 2.37 1nyqA1 ILE 639 H -0.15 0.50 -0.43 -0.55 8.25 7.61 1nyqA1 ILE 639 HA 0.02 -0.03 0.41 -0.75 4.18 3.82 1nyqA1 ILE 639 HB -0.11 0.04 0.05 -0.04 1.89 1.82 1nyqA1 ILE 639 HG12 0.06 -0.01 -0.21 -0.04 1.49 1.29 1nyqA1 ILE 639 HG13 -0.03 -0.01 -0.11 -0.04 1.21 1.02 1nyqA1 ILE 639 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 1nyqA1 ILE 639 HD13 -0.05 -0.01 -0.20 -0.04 0.88 0.58 1nyqA1 ARG 640 H -0.17 0.46 0.02 -0.55 8.46 8.22 1nyqA1 ARG 640 HA -0.14 -0.02 0.38 -0.75 4.34 3.81 1nyqA1 ARG 640 HB2 -0.18 0.07 0.26 -0.04 1.90 2.01 1nyqA1 ARG 640 HB3 -0.22 0.04 0.28 -0.04 1.80 1.86 1nyqA1 ARG 640 HG2 -0.14 0.02 -0.21 -0.04 1.67 1.29 1nyqA1 ARG 640 HG3 -0.12 -0.05 0.07 -0.04 1.67 1.54 1nyqA1 ARG 640 HD2 -0.09 -0.06 -0.01 -0.04 3.22 3.01 1nyqA1 ARG 640 HD3 -0.16 -0.01 0.03 -0.04 3.22 3.04 1nyqA1 LEU 641 H -0.19 0.62 -0.48 -0.55 8.37 7.77 1nyqA1 LEU 641 HA -0.21 0.08 0.58 -0.75 4.35 4.05 1nyqA1 LEU 641 HB2 -0.16 0.28 0.08 -0.04 1.64 1.80 1nyqA1 LEU 641 HB3 -0.16 -0.07 0.11 -0.04 1.64 1.48 1nyqA1 LEU 641 HG -0.12 -0.01 0.04 -0.04 1.64 1.51 1nyqA1 LEU 641 HD13 -0.12 -0.00 -0.08 -0.04 0.93 0.69 1nyqA1 LEU 641 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.71 1nyqA1 LYS 642 H -0.37 0.94 -0.23 -0.55 8.42 8.20 1nyqA1 LYS 642 HA -0.79 -0.06 0.40 -0.75 4.32 3.12 1nyqA1 LYS 642 HB2 -0.72 0.00 -0.16 -0.04 1.87 0.94 1nyqA1 LYS 642 HB3 -1.29 0.01 0.23 -0.04 1.79 0.70 1nyqA1 LYS 642 HG2 -3.50 -0.08 0.01 -0.04 1.46 -2.15 1nyqA1 LYS 642 HG3 -1.53 0.06 0.07 -0.04 1.46 0.02 1nyqA1 LYS 642 HD2 -0.53 0.17 -0.03 -0.04 1.69 1.26 1nyqA1 LYS 642 HD3 -0.67 -0.06 -0.04 -0.04 1.68 0.87 1nyqA1 LYS 642 HE2 -0.22 -0.07 -0.00 -0.04 2.99 2.65 1nyqA1 LYS 642 HE3 -0.78 -0.05 -0.02 -0.04 2.99 2.10 1nyqA1 LYS 643 H -0.16 0.30 -0.31 -0.55 8.42 7.69 1nyqA1 LYS 643 HA -0.22 0.04 0.52 -0.75 4.32 3.90 1nyqA1 LYS 643 HB2 -0.11 -0.01 0.11 -0.04 1.87 1.82 1nyqA1 LYS 643 HB3 -0.05 -0.05 0.16 -0.04 1.79 1.81 1nyqA1 LYS 643 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.36 1nyqA1 LYS 643 HG3 -0.12 -0.02 0.12 -0.04 1.46 1.41 1nyqA1 LYS 643 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.62 1nyqA1 LYS 643 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 1nyqA1 LYS 643 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1nyqA1 LYS 643 HE3 -0.02 0.04 0.03 -0.04 2.99 3.00 1nyqA1 HIS 644 H -0.38 0.10 0.16 -0.55 8.41 7.74 1nyqA1 HIS 644 HA 0.10 0.10 0.79 -0.75 4.63 4.87 1nyqA1 HIS 644 HB2 0.11 -0.14 0.20 -0.04 3.26 3.39 1nyqA1 HIS 644 HB3 0.17 0.16 -0.10 -0.04 3.20 3.39 1nyqA1 HIS 644 HD2 -0.00 0.49 0.06 -0.04 6.97 7.47 1nyqA1 HIS 644 HE1 0.06 -0.06 -0.00 -0.04 7.75 7.71 1nyqA1 ARG 645 H 0.35 0.23 0.07 -0.55 8.46 8.55 1nyqA1 ARG 645 HA 0.16 0.12 0.23 -0.75 4.34 4.09 1nyqA1 ARG 645 HB2 0.31 0.02 -0.01 -0.04 1.90 2.17 1nyqA1 ARG 645 HB3 0.14 0.20 0.17 -0.04 1.80 2.27 1nyqA1 ARG 645 HG2 0.08 -0.01 0.09 -0.04 1.67 1.80 1nyqA1 ARG 645 HG3 0.10 0.00 0.07 -0.04 1.67 1.80 1nyqA1 ARG 645 HD2 0.07 -0.02 0.04 -0.04 3.22 3.27 1nyqA1 ARG 645 HD3 0.06 0.03 0.07 -0.04 3.22 3.34