============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 21 0.840 47.809 61.364 -90.524 -99.200 -91.000 PHE 25 1.000 53.200 66.803 -85.160 -99.200 -91.000 TYR 38 0.840 47.152 44.757 -82.277 -99.200 -91.000 TYR 41 0.840 50.570 49.844 -92.100 -99.200 -91.000 PHE 42 1.000 47.706 57.413 -94.843 -99.200 -91.000 PHE 51 1.000 52.772 59.791 -92.690 -99.200 -91.000 TYR 77 0.840 32.528 63.115 -97.068 -99.200 -91.000 PHE 91 1.000 43.392 58.476 -90.920 -99.200 -91.000 HIS 93 0.900 37.899 58.392 -95.770 -99.200 -91.000 PHE 104 1.000 31.177 56.364 -88.187 -99.200 -91.000 TYR 110 0.840 36.221 44.176 -87.375 -99.200 -91.000 PHE 112 1.000 34.974 52.356 -80.018 -99.200 -91.000 PHE 121 1.000 44.817 40.696 -82.803 -99.200 -91.000 PHE 123 1.000 39.665 36.948 -74.621 -99.200 -91.000 TYR 125 0.840 49.593 38.238 -80.001 -99.200 -91.000 PHE 129 1.000 55.417 36.402 -77.755 -99.200 -91.000 TRP 134 1.040 48.867 34.263 -69.190 -99.200 -91.000 TRP6 134 1.020 47.632 36.076 -68.311 -99.200 -91.000 TYR 137 0.840 51.820 37.707 -57.801 -99.200 -91.000 TYR 143 0.840 51.822 37.133 -49.787 -99.200 -91.000 TRP 153 1.040 52.731 40.176 -40.379 -99.200 -91.000 TRP6 153 1.020 50.810 41.500 -40.774 -99.200 -91.000 TYR 162 0.840 38.822 34.890 -56.171 -99.200 -91.000 TYR 168 0.840 41.273 42.977 -50.475 -99.200 -91.000 PHE 189 1.000 34.061 49.954 -39.175 -99.200 -91.000 TRP 200 1.040 58.188 45.248 -49.076 -99.200 -91.000 TRP6 200 1.020 59.527 46.426 -47.522 -99.200 -91.000 HIS 202 0.900 63.009 47.258 -42.994 -99.200 -91.000 TYR 230 0.840 43.131 42.709 -39.634 -99.200 -91.000 HIS 242 0.900 56.987 52.392 -27.845 -99.200 -91.000 PHE 245 1.000 52.584 58.152 -38.331 -99.200 -91.000 PHE 247 1.000 51.411 57.804 -44.110 -99.200 -91.000 TYR 265 0.840 38.008 61.025 -40.625 -99.200 -91.000 TYR 271 0.840 40.009 52.620 -35.931 -99.200 -91.000 PHE 278 1.000 42.054 63.059 -43.601 -99.200 -91.000 HIS 282 0.900 41.649 67.128 -55.228 -99.200 -91.000 HIS 285 0.900 34.559 60.809 -61.138 -99.200 -91.000 TYR 299 0.840 48.387 65.409 -81.615 -99.200 -91.000 HIS 306 0.900 51.459 83.026 -72.711 -99.200 -91.000 TRP 307 1.040 56.008 73.703 -71.281 -99.200 -91.000 TRP6 307 1.020 54.320 72.142 -71.839 -99.200 -91.000 HIS 315 0.900 45.240 72.628 -61.436 -99.200 -91.000 TRP 316 1.040 50.192 64.635 -65.929 -99.200 -91.000 TRP6 316 1.020 48.332 63.198 -65.806 -99.200 -91.000 HIS 319 0.900 45.932 66.448 -59.866 -99.200 -91.000 HIS 344 0.900 41.532 54.596 -45.549 -99.200 -91.000 TRP 349 1.040 38.651 50.343 -56.752 -99.200 -91.000 TRP6 349 1.020 36.918 48.740 -56.517 -99.200 -91.000 TYR 366 0.840 61.403 40.442 -56.641 -99.200 -91.000 TYR 367 0.840 58.226 44.579 -54.734 -99.200 -91.000 PHE 373 1.000 57.367 48.459 -62.907 -99.200 -91.000 TRP 381 1.040 49.417 48.901 -59.853 -99.200 -91.000 TRP6 381 1.020 48.101 50.838 -60.157 -99.200 -91.000 PHE 384 1.000 46.214 43.048 -52.623 -99.200 -91.000 HIS 386 0.900 43.831 50.453 -61.607 -99.200 -91.000 PHE 388 1.000 45.187 47.441 -64.514 -99.200 -91.000 HIS 394 0.900 41.177 47.236 -71.650 -99.200 -91.000 HIS 399 0.900 32.278 59.520 -76.579 -99.200 -91.000 PHE 408 1.000 49.647 50.221 -64.850 -99.200 -91.000 PHE 411 1.000 53.027 51.968 -60.663 -99.200 -91.000 TRP 416 1.040 60.472 58.772 -67.618 -99.200 -91.000 TRP6 416 1.020 60.289 61.122 -67.490 -99.200 -91.000 PHE 422 1.000 66.823 58.068 -56.804 -99.200 -91.000 PHE 426 1.000 63.673 52.496 -60.687 -99.200 -91.000 PHE 428 1.000 61.615 49.495 -64.506 -99.200 -91.000 TYR 431 0.840 60.941 49.793 -76.771 -99.200 -91.000 PHE 432 1.000 59.378 46.893 -68.058 -99.200 -91.000 HIS 439 0.900 51.658 45.875 -76.447 -99.200 -91.000 TYR 441 0.840 45.800 53.763 -73.180 -99.200 -91.000 PHE 445 1.000 51.192 41.205 -75.405 -99.200 -91.000 PHE 448 1.000 48.624 46.089 -68.096 -99.200 -91.000 TRP 469 1.040 53.869 40.426 -66.978 -99.200 -91.000 TRP6 469 1.020 54.276 42.732 -67.363 -99.200 -91.000 TYR 471 0.840 56.846 42.358 -77.081 -99.200 -91.000 PHE 479 1.000 60.935 45.337 -73.985 -99.200 -91.000 TYR 484 0.840 69.542 46.665 -62.047 -99.200 -91.000 TYR 487 0.840 70.881 53.447 -56.143 -99.200 -91.000 HIS 490 0.900 71.753 52.061 -52.189 -99.200 -91.000 TYR 493 0.840 64.604 57.699 -48.217 -99.200 -91.000 HIS 500 0.900 64.107 69.026 -56.774 -99.200 -91.000 TRP 504 1.040 57.879 59.635 -69.947 -99.200 -91.000 TRP6 504 1.020 56.585 57.771 -69.334 -99.200 -91.000 TYR 507 0.840 52.281 57.820 -72.796 -99.200 -91.000 TYR 508 0.840 52.065 62.401 -70.171 -99.200 -91.000 TRP 511 1.040 51.666 60.697 -80.420 -99.200 -91.000 TRP6 511 1.020 52.272 58.464 -80.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zsqA1 MET 73 HA 0.00 0.03 0.21 -0.75 4.52 4.01 1zsqA1 MET 73 HB2 -0.00 -0.10 0.08 -0.04 2.15 2.08 1zsqA1 MET 73 HB3 0.00 0.02 -0.07 -0.04 2.03 1.94 1zsqA1 MET 73 HG2 0.00 0.02 0.04 -0.04 2.63 2.65 1zsqA1 MET 73 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.53 1zsqA1 MET 73 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1zsqA1 GLU 74 H -0.00 0.11 0.03 -0.55 8.60 8.20 1zsqA1 GLU 74 HA 0.05 0.16 0.54 -0.75 4.29 4.28 1zsqA1 GLU 74 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 1zsqA1 GLU 74 HB3 -0.05 0.05 0.25 -0.04 1.99 2.20 1zsqA1 GLU 74 HG2 -0.09 0.09 0.03 -0.04 2.34 2.32 1zsqA1 GLU 74 HG3 -0.02 0.01 -0.14 -0.04 2.34 2.14 1zsqA1 GLU 75 H -0.00 0.15 -0.71 -0.55 8.60 7.50 1zsqA1 GLU 75 HA -0.02 0.09 0.56 -0.75 4.29 4.15 1zsqA1 GLU 75 HB2 -0.03 -0.05 -0.04 -0.04 2.09 1.93 1zsqA1 GLU 75 HB3 -0.05 0.04 -0.10 -0.04 1.99 1.83 1zsqA1 GLU 75 HG2 -0.07 0.11 -0.13 -0.04 2.34 2.21 1zsqA1 GLU 75 HG3 -0.05 -0.03 -0.00 -0.04 2.34 2.22 1zsqA1 PRO 76 HA -0.99 0.17 0.44 -0.51 4.44 3.54 1zsqA1 PRO 76 HB2 -0.44 0.16 -0.05 -0.04 2.28 1.92 1zsqA1 PRO 76 HB3 -1.01 -0.03 0.01 -0.04 2.02 0.95 1zsqA1 PRO 76 HG2 -0.17 -0.00 -0.05 -0.04 2.03 1.77 1zsqA1 PRO 76 HG3 -0.11 -0.04 -0.04 -0.04 2.03 1.79 1zsqA1 PRO 76 HD2 -0.10 0.02 0.13 -0.04 3.68 3.69 1zsqA1 PRO 76 HD3 -0.04 0.18 0.16 -0.04 3.65 3.91 1zsqA1 PRO 77 HA -0.11 0.13 0.59 -0.51 4.44 4.54 1zsqA1 PRO 77 HB2 -0.06 -0.03 -0.11 -0.04 2.28 2.04 1zsqA1 PRO 77 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 1zsqA1 PRO 77 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.96 1zsqA1 PRO 77 HG3 -0.08 0.09 0.02 -0.04 2.03 2.01 1zsqA1 PRO 77 HD2 -0.30 0.01 0.07 -0.04 3.68 3.42 1zsqA1 PRO 77 HD3 -0.62 0.11 0.08 -0.04 3.65 3.18 1zsqA1 LEU 78 H -0.05 0.20 0.08 -0.55 8.37 8.05 1zsqA1 LEU 78 HA -0.04 0.07 0.80 -0.75 4.35 4.42 1zsqA1 LEU 78 HB2 -0.04 -0.02 -0.03 -0.04 1.64 1.52 1zsqA1 LEU 78 HB3 -0.02 0.08 -0.12 -0.04 1.64 1.54 1zsqA1 LEU 78 HG -0.02 0.01 -0.23 -0.04 1.64 1.35 1zsqA1 LEU 78 HD13 -0.09 0.07 -0.33 -0.04 0.93 0.54 1zsqA1 LEU 78 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.72 1zsqA1 LEU 79 H 0.01 0.07 0.06 -0.55 8.37 7.97 1zsqA1 LEU 79 HA 0.04 0.16 0.60 -0.75 4.35 4.39 1zsqA1 LEU 79 HB2 0.13 -0.05 -0.04 -0.04 1.64 1.64 1zsqA1 LEU 79 HB3 0.23 0.08 0.02 -0.04 1.64 1.93 1zsqA1 LEU 79 HG -0.04 -0.04 -0.11 -0.04 1.64 1.41 1zsqA1 LEU 79 HD13 -0.37 -0.00 -0.08 -0.04 0.93 0.44 1zsqA1 LEU 79 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 1zsqA1 PRO 80 HA -0.02 0.05 0.51 -0.51 4.44 4.48 1zsqA1 PRO 80 HB2 -0.14 0.11 -0.12 -0.04 2.28 2.09 1zsqA1 PRO 80 HB3 -0.08 0.05 0.07 -0.04 2.02 2.02 1zsqA1 PRO 80 HG2 -0.27 -0.12 0.08 -0.04 2.03 1.68 1zsqA1 PRO 80 HG3 -0.17 0.05 0.08 -0.04 2.03 1.95 1zsqA1 PRO 80 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 1zsqA1 PRO 80 HD3 -0.03 0.18 0.16 -0.04 3.65 3.92 1zsqA1 GLY 81 H 0.01 0.17 0.22 -0.55 8.43 8.29 1zsqA1 GLY 81 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 1zsqA1 GLY 81 HA3 -0.06 0.39 0.77 -0.51 4.01 4.59 1zsqA1 GLU 82 H 0.15 0.57 -0.06 -0.55 8.60 8.72 1zsqA1 GLU 82 HA 0.36 0.07 0.63 -0.75 4.29 4.59 1zsqA1 GLU 82 HB2 0.12 -0.01 -0.02 -0.04 2.09 2.13 1zsqA1 GLU 82 HB3 0.05 0.06 0.14 -0.04 1.99 2.20 1zsqA1 GLU 82 HG2 -0.04 0.07 -0.16 -0.04 2.34 2.17 1zsqA1 GLU 82 HG3 -0.12 -0.16 0.09 -0.04 2.34 2.11 1zsqA1 ASN 83 H 0.03 0.03 0.25 -0.55 8.53 8.30 1zsqA1 ASN 83 HA -0.01 0.18 0.84 -0.75 4.76 5.01 1zsqA1 ASN 83 HB2 -0.03 -0.02 -0.05 -0.04 2.88 2.74 1zsqA1 ASN 83 HB3 -0.02 0.09 -0.00 -0.04 2.79 2.81 1zsqA1 ASN 83 HD21 0.02 -0.03 -0.19 -0.04 7.03 6.78 1zsqA1 ASN 83 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 1zsqA1 ILE 84 H -0.05 0.15 0.13 -0.55 8.25 7.94 1zsqA1 ILE 84 HA -0.10 0.06 0.56 -0.75 4.18 3.95 1zsqA1 ILE 84 HB -0.05 -0.00 0.10 -0.04 1.89 1.90 1zsqA1 ILE 84 HG12 -0.07 0.02 -0.04 -0.04 1.49 1.36 1zsqA1 ILE 84 HG13 -0.06 -0.03 0.02 -0.04 1.21 1.09 1zsqA1 ILE 84 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.72 1zsqA1 ILE 84 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.77 1zsqA1 LYS 85 H -0.15 0.85 0.60 -0.55 8.42 9.16 1zsqA1 LYS 85 HA -0.13 0.17 0.91 -0.75 4.32 4.52 1zsqA1 LYS 85 HB2 -0.39 0.05 -0.07 -0.04 1.87 1.42 1zsqA1 LYS 85 HB3 -0.34 -0.04 0.03 -0.04 1.79 1.40 1zsqA1 LYS 85 HG2 -0.47 -0.02 -0.27 -0.04 1.46 0.66 1zsqA1 LYS 85 HG3 -1.78 0.04 -0.23 -0.04 1.46 -0.54 1zsqA1 LYS 85 HD2 -0.21 -0.02 -0.04 -0.04 1.69 1.38 1zsqA1 LYS 85 HD3 -0.18 0.12 -0.29 -0.04 1.68 1.30 1zsqA1 LYS 85 HE2 -0.14 -0.08 -0.09 -0.04 2.99 2.64 1zsqA1 LYS 85 HE3 -0.21 0.03 -0.06 -0.04 2.99 2.71 1zsqA1 ASP 86 H -0.08 0.35 0.38 -0.55 8.40 8.51 1zsqA1 ASP 86 HA -0.01 0.10 0.47 -0.75 4.63 4.44 1zsqA1 ASP 86 HB2 0.00 0.17 -0.22 -0.04 2.71 2.63 1zsqA1 ASP 86 HB3 -0.02 -0.07 -0.08 -0.04 2.70 2.49 1zsqA1 MET 87 H 0.00 0.29 0.18 -0.55 8.47 8.39 1zsqA1 MET 87 HA -0.00 0.29 0.90 -0.75 4.52 4.96 1zsqA1 MET 87 HB2 -0.01 0.04 -0.10 -0.04 2.15 2.04 1zsqA1 MET 87 HB3 -0.00 -0.03 0.03 -0.04 2.03 1.98 1zsqA1 MET 87 HG2 0.00 0.09 -0.07 -0.04 2.63 2.62 1zsqA1 MET 87 HG3 -0.01 -0.00 -0.09 -0.04 2.56 2.42 1zsqA1 MET 87 HE3 0.00 0.00 -0.07 -0.04 2.10 2.00 1zsqA1 ALA 88 H 0.02 0.88 0.35 -0.55 8.40 9.11 1zsqA1 ALA 88 HA 0.05 0.16 1.02 -0.75 4.34 4.81 1zsqA1 ALA 88 HB3 0.09 -0.01 0.03 -0.04 1.41 1.48 1zsqA1 LYS 89 H 0.04 0.18 0.14 -0.55 8.42 8.22 1zsqA1 LYS 89 HA 0.01 0.10 0.78 -0.75 4.32 4.45 1zsqA1 LYS 89 HB2 0.02 0.03 0.10 -0.04 1.87 1.97 1zsqA1 LYS 89 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 1zsqA1 LYS 89 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1zsqA1 LYS 89 HG3 0.01 -0.00 -0.06 -0.04 1.46 1.37 1zsqA1 LYS 89 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1zsqA1 LYS 89 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1zsqA1 LYS 89 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1zsqA1 LYS 89 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1zsqA1 ASP 90 H 0.02 0.11 0.13 -0.55 8.40 8.11 1zsqA1 ASP 90 HA 0.04 0.04 0.38 -0.75 4.63 4.32 1zsqA1 ASP 90 HB2 0.03 0.07 -0.15 -0.04 2.71 2.62 1zsqA1 ASP 90 HB3 0.03 -0.03 0.20 -0.04 2.70 2.86 1zsqA1 VAL 91 H 0.09 0.56 0.14 -0.55 8.24 8.48 1zsqA1 VAL 91 HA -0.07 0.16 0.85 -0.75 4.13 4.32 1zsqA1 VAL 91 HB 0.17 -0.00 -0.00 -0.04 2.12 2.24 1zsqA1 VAL 91 HG13 -0.23 0.00 -0.23 -0.04 0.97 0.47 1zsqA1 VAL 91 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.62 1zsqA1 THR 92 H -0.03 0.75 0.33 -0.55 8.28 8.78 1zsqA1 THR 92 HA 0.09 0.25 1.00 -0.75 4.39 4.98 1zsqA1 THR 92 HB -0.04 -0.03 0.14 -0.04 4.32 4.35 1zsqA1 THR 92 HG23 -0.09 -0.01 -0.32 -0.04 1.22 0.76 1zsqA1 TYR 93 H -0.14 0.68 0.30 -0.55 8.29 8.58 1zsqA1 TYR 93 HA -0.62 0.16 0.85 -0.75 4.56 4.20 1zsqA1 TYR 93 HB2 -1.66 -0.03 -0.02 -0.04 3.06 1.30 1zsqA1 TYR 93 HB3 -1.03 0.02 0.12 -0.04 2.98 2.05 1zsqA1 TYR 93 HD2 -1.15 0.03 -0.10 -0.04 7.15 5.88 1zsqA1 TYR 93 HE2 -0.25 -0.11 -0.02 -0.04 6.85 6.44 1zsqA1 ILE 94 H -0.79 0.68 0.20 -0.55 8.25 7.79 1zsqA1 ILE 94 HA -0.48 0.04 0.54 -0.75 4.18 3.53 1zsqA1 ILE 94 HB -0.44 0.00 0.11 -0.04 1.89 1.52 1zsqA1 ILE 94 HG12 -0.23 -0.05 -0.18 -0.04 1.49 0.99 1zsqA1 ILE 94 HG13 -0.29 0.02 -0.20 -0.04 1.21 0.70 1zsqA1 ILE 94 HG23 -0.28 -0.01 -0.19 -0.04 0.93 0.42 1zsqA1 ILE 94 HD13 -0.15 0.01 -0.17 -0.04 0.88 0.53 1zsqA1 CYS 95 H -0.61 0.47 -0.12 -0.55 8.50 7.69 1zsqA1 CYS 95 HA -0.59 0.14 0.51 -0.75 4.58 3.89 1zsqA1 CYS 95 HB2 -0.05 0.06 0.06 -0.04 2.97 3.00 1zsqA1 CYS 95 HB3 -0.15 0.14 0.21 -0.04 2.97 3.13 1zsqA1 PRO 96 HA -0.37 0.08 0.36 -0.51 4.44 4.00 1zsqA1 PRO 96 HB2 -1.43 0.05 -0.00 -0.04 2.28 0.85 1zsqA1 PRO 96 HB3 -0.60 0.01 0.08 -0.04 2.02 1.47 1zsqA1 PRO 96 HG2 -0.44 0.06 0.13 -0.04 2.03 1.73 1zsqA1 PRO 96 HG3 -0.38 0.08 0.11 -0.04 2.03 1.80 1zsqA1 PRO 96 HD2 -0.38 0.08 0.24 -0.04 3.68 3.57 1zsqA1 PRO 96 HD3 -0.38 0.24 0.39 -0.04 3.65 3.86 1zsqA1 PHE 97 H -0.30 0.00 -0.25 -0.55 8.34 7.24 1zsqA1 PHE 97 HA -0.05 0.21 0.79 -0.75 4.62 4.82 1zsqA1 PHE 97 HB2 0.05 -0.01 0.07 -0.04 3.15 3.21 1zsqA1 PHE 97 HB3 0.01 0.03 0.04 -0.04 3.06 3.10 1zsqA1 PHE 97 HD2 0.03 0.02 -0.01 -0.04 7.28 7.27 1zsqA1 PHE 97 HE2 0.07 0.19 -0.08 -0.04 7.38 7.52 1zsqA1 PHE 97 HZ 0.05 0.03 -0.03 -0.04 7.32 7.33 1zsqA1 THR 98 H 0.11 -0.04 -0.01 -0.55 8.28 7.79 1zsqA1 THR 98 HA 0.06 0.22 0.88 -0.75 4.39 4.80 1zsqA1 THR 98 HB 0.08 0.01 0.05 -0.04 4.32 4.43 1zsqA1 THR 98 HG23 0.18 -0.01 -0.05 -0.04 1.22 1.30 1zsqA1 GLY 99 H -0.10 0.16 -0.01 -0.55 8.43 7.93 1zsqA1 GLY 99 HA2 -0.15 0.06 0.26 -0.51 4.01 3.67 1zsqA1 GLY 99 HA3 -0.09 0.19 0.83 -0.51 4.01 4.43 1zsqA1 ALA 100 H -0.13 0.07 0.12 -0.55 8.40 7.91 1zsqA1 ALA 100 HA -0.26 0.23 0.57 -0.75 4.34 4.12 1zsqA1 ALA 100 HB3 -0.12 -0.02 0.00 -0.04 1.41 1.24 1zsqA1 VAL 101 H -0.17 0.42 0.23 -0.55 8.24 8.17 1zsqA1 VAL 101 HA -0.04 0.09 0.65 -0.75 4.13 4.08 1zsqA1 VAL 101 HB -0.21 0.15 -0.14 -0.04 2.12 1.88 1zsqA1 VAL 101 HG13 -0.55 0.00 0.02 -0.04 0.97 0.41 1zsqA1 VAL 101 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.78 1zsqA1 ARG 102 H 0.03 0.18 0.13 -0.55 8.46 8.25 1zsqA1 ARG 102 HA 0.17 0.25 0.82 -0.75 4.34 4.82 1zsqA1 ARG 102 HB2 0.03 -0.02 0.01 -0.04 1.90 1.88 1zsqA1 ARG 102 HB3 0.03 -0.02 0.11 -0.04 1.80 1.88 1zsqA1 ARG 102 HG2 0.04 -0.03 -0.13 -0.04 1.67 1.51 1zsqA1 ARG 102 HG3 0.05 0.04 -0.30 -0.04 1.67 1.42 1zsqA1 ARG 102 HD2 0.02 0.03 -0.05 -0.04 3.22 3.19 1zsqA1 ARG 102 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1zsqA1 GLY 103 H 0.21 0.75 0.35 -0.55 8.43 9.20 1zsqA1 GLY 103 HA2 -0.08 -0.01 0.65 -0.51 4.01 4.06 1zsqA1 GLY 103 HA3 -0.38 0.11 0.37 -0.51 4.01 3.60 1zsqA1 THR 104 H -0.34 0.65 0.42 -0.55 8.28 8.46 1zsqA1 THR 104 HA -0.03 0.20 1.19 -0.75 4.39 5.00 1zsqA1 THR 104 HB -0.08 0.12 0.20 -0.04 4.32 4.52 1zsqA1 THR 104 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.96 1zsqA1 LEU 105 H 0.04 0.60 0.40 -0.55 8.37 8.86 1zsqA1 LEU 105 HA 0.10 0.31 1.06 -0.75 4.35 5.07 1zsqA1 LEU 105 HB2 0.10 -0.03 -0.04 -0.04 1.64 1.63 1zsqA1 LEU 105 HB3 -0.00 -0.08 0.14 -0.04 1.64 1.66 1zsqA1 LEU 105 HG -0.14 0.00 -0.28 -0.04 1.64 1.19 1zsqA1 LEU 105 HD13 -0.29 0.05 -0.13 -0.04 0.93 0.52 1zsqA1 LEU 105 HD23 -0.49 -0.02 -0.16 -0.04 0.89 0.17 1zsqA1 THR 106 H 0.05 0.78 0.45 -0.55 8.28 9.01 1zsqA1 THR 106 HA -0.01 0.20 1.16 -0.75 4.39 4.98 1zsqA1 THR 106 HB 0.08 0.01 0.16 -0.04 4.32 4.53 1zsqA1 THR 106 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.10 1zsqA1 VAL 107 H -0.05 0.61 0.36 -0.55 8.24 8.61 1zsqA1 VAL 107 HA -0.08 0.24 1.10 -0.75 4.13 4.64 1zsqA1 VAL 107 HB -0.07 -0.09 0.09 -0.04 2.12 2.01 1zsqA1 VAL 107 HG13 -0.08 0.04 -0.18 -0.04 0.97 0.71 1zsqA1 VAL 107 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.62 1zsqA1 THR 108 H -0.12 0.67 0.32 -0.55 8.28 8.60 1zsqA1 THR 108 HA -0.18 0.22 1.15 -0.75 4.39 4.83 1zsqA1 THR 108 HB -0.10 0.01 0.16 -0.04 4.32 4.36 1zsqA1 THR 108 HG23 -0.09 0.03 -0.20 -0.04 1.22 0.91 1zsqA1 ASN 109 H -0.09 0.11 0.29 -0.55 8.53 8.30 1zsqA1 ASN 109 HA -0.06 0.22 0.69 -0.75 4.76 4.86 1zsqA1 ASN 109 HB2 0.29 0.09 0.18 -0.04 2.88 3.39 1zsqA1 ASN 109 HB3 -0.00 0.04 0.10 -0.04 2.79 2.89 1zsqA1 ASN 109 HD21 0.38 0.42 0.13 -0.04 7.03 7.92 1zsqA1 ASN 109 HD22 0.29 0.02 0.04 -0.04 7.74 8.05 1zsqA1 TYR 110 H -0.15 -0.17 -0.16 -0.55 8.29 7.25 1zsqA1 TYR 110 HA -0.39 0.31 1.05 -0.75 4.56 4.78 1zsqA1 TYR 110 HB2 -2.69 0.07 -0.09 -0.04 3.06 0.30 1zsqA1 TYR 110 HB3 -0.76 -0.06 0.04 -0.04 2.98 2.15 1zsqA1 TYR 110 HD2 -0.34 0.05 -0.07 -0.04 7.15 6.74 1zsqA1 TYR 110 HE2 -0.09 -0.01 -0.13 -0.04 6.85 6.58 1zsqA1 ARG 111 H -0.16 -0.02 0.09 -0.55 8.46 7.81 1zsqA1 ARG 111 HA -0.33 0.10 1.16 -0.75 4.34 4.51 1zsqA1 ARG 111 HB2 -0.12 0.19 -0.15 -0.04 1.90 1.78 1zsqA1 ARG 111 HB3 -0.26 -0.05 -0.33 -0.04 1.80 1.12 1zsqA1 ARG 111 HG2 -0.05 -0.15 -0.08 -0.04 1.67 1.34 1zsqA1 ARG 111 HG3 -0.03 0.01 -0.44 -0.04 1.67 1.17 1zsqA1 ARG 111 HD2 -0.04 0.05 -0.17 -0.04 3.22 3.02 1zsqA1 ARG 111 HD3 0.06 0.02 -0.21 -0.04 3.22 3.04 1zsqA1 LEU 112 H -0.13 0.70 0.26 -0.55 8.37 8.65 1zsqA1 LEU 112 HA -0.06 0.20 0.87 -0.75 4.35 4.60 1zsqA1 LEU 112 HB2 -0.10 0.00 -0.01 -0.04 1.64 1.48 1zsqA1 LEU 112 HB3 -0.09 -0.01 0.11 -0.04 1.64 1.61 1zsqA1 LEU 112 HG -0.14 0.03 -0.07 -0.04 1.64 1.42 1zsqA1 LEU 112 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1zsqA1 LEU 112 HD23 0.01 -0.00 -0.40 -0.04 0.89 0.45 1zsqA1 TYR 113 H 0.07 0.74 0.36 -0.55 8.29 8.92 1zsqA1 TYR 113 HA -0.01 0.32 1.14 -0.75 4.56 5.26 1zsqA1 TYR 113 HB2 -0.04 -0.05 -0.12 -0.04 3.06 2.81 1zsqA1 TYR 113 HB3 -0.04 -0.05 0.12 -0.04 2.98 2.97 1zsqA1 TYR 113 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.92 1zsqA1 TYR 113 HE2 -0.03 0.00 -0.26 -0.04 6.85 6.53 1zsqA1 PHE 114 H -0.25 0.79 0.37 -0.55 8.34 8.70 1zsqA1 PHE 114 HA -0.05 0.38 1.18 -0.75 4.62 5.38 1zsqA1 PHE 114 HB2 0.07 -0.05 -0.11 -0.04 3.15 3.03 1zsqA1 PHE 114 HB3 -0.05 -0.07 0.11 -0.04 3.06 3.01 1zsqA1 PHE 114 HD2 0.15 -0.04 -0.30 -0.04 7.28 7.05 1zsqA1 PHE 114 HE2 -0.01 0.05 -0.26 -0.04 7.38 7.11 1zsqA1 PHE 114 HZ 0.01 0.16 -0.16 -0.04 7.32 7.30 1zsqA1 LYS 115 H -0.57 0.53 0.33 -0.55 8.42 8.15 1zsqA1 LYS 115 HA -0.22 0.42 1.00 -0.75 4.32 4.77 1zsqA1 LYS 115 HB2 -0.17 0.02 -0.17 -0.04 1.87 1.50 1zsqA1 LYS 115 HB3 -0.01 0.02 0.11 -0.04 1.79 1.86 1zsqA1 LYS 115 HG2 -0.03 -0.16 -0.26 -0.04 1.46 0.97 1zsqA1 LYS 115 HG3 -0.03 0.14 -0.05 -0.04 1.46 1.48 1zsqA1 LYS 115 HD2 0.23 -0.01 -0.13 -0.04 1.69 1.74 1zsqA1 LYS 115 HD3 0.14 0.03 -0.02 -0.04 1.68 1.79 1zsqA1 LYS 115 HE2 0.04 -0.10 -0.17 -0.04 2.99 2.72 1zsqA1 LYS 115 HE3 0.04 -0.02 -0.13 -0.04 2.99 2.84 1zsqA1 SER 116 H -0.02 0.68 0.28 -0.55 8.46 8.85 1zsqA1 SER 116 HA -0.14 0.09 1.05 -0.75 4.49 4.73 1zsqA1 SER 116 HB2 -0.12 0.04 -0.33 -0.04 3.95 3.50 1zsqA1 SER 116 HB3 0.10 -0.00 0.05 -0.04 3.93 4.04 1zsqA1 MET 117 H -0.02 0.21 0.20 -0.55 8.47 8.31 1zsqA1 MET 117 HA 0.02 0.20 0.67 -0.75 4.52 4.65 1zsqA1 MET 117 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.19 1zsqA1 MET 117 HB3 0.01 0.05 0.18 -0.04 2.03 2.23 1zsqA1 MET 117 HG2 -0.01 -0.06 -0.08 -0.04 2.63 2.43 1zsqA1 MET 117 HG3 -0.00 0.01 -0.01 -0.04 2.56 2.51 1zsqA1 MET 117 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1zsqA1 GLU 118 H 0.02 -0.00 -0.43 -0.55 8.60 7.64 1zsqA1 GLU 118 HA 0.02 0.14 0.56 -0.75 4.29 4.26 1zsqA1 GLU 118 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1zsqA1 GLU 118 HB3 0.01 0.05 0.19 -0.04 1.99 2.20 1zsqA1 GLU 118 HG2 0.01 -0.02 0.11 -0.04 2.34 2.40 1zsqA1 GLU 118 HG3 0.01 0.03 0.19 -0.04 2.34 2.52 1zsqA1 ARG 119 H 0.05 0.13 -0.47 -0.55 8.46 7.62 1zsqA1 ARG 119 HA 0.05 0.13 0.62 -0.75 4.34 4.38 1zsqA1 ARG 119 HB2 0.14 -0.11 -0.06 -0.04 1.90 1.83 1zsqA1 ARG 119 HB3 0.11 0.08 0.03 -0.04 1.80 1.98 1zsqA1 ARG 119 HG2 0.06 0.06 0.07 -0.04 1.67 1.81 1zsqA1 ARG 119 HG3 0.05 -0.07 -0.39 -0.04 1.67 1.22 1zsqA1 ARG 119 HD2 0.18 -0.08 -0.07 -0.04 3.22 3.20 1zsqA1 ARG 119 HD3 0.15 0.04 -0.03 -0.04 3.22 3.33 1zsqA1 ASP 120 H 0.05 0.18 0.09 -0.55 8.40 8.18 1zsqA1 ASP 120 HA 0.04 0.15 0.68 -0.75 4.63 4.74 1zsqA1 ASP 120 HB2 0.03 -0.01 -0.36 -0.04 2.71 2.32 1zsqA1 ASP 120 HB3 0.02 -0.03 -0.10 -0.04 2.70 2.55 1zsqA1 PRO 121 HA 0.02 0.03 0.33 -0.51 4.44 4.31 1zsqA1 PRO 121 HB2 0.01 0.11 -0.06 -0.04 2.28 2.30 1zsqA1 PRO 121 HB3 0.01 -0.01 0.10 -0.04 2.02 2.09 1zsqA1 PRO 121 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1zsqA1 PRO 121 HG3 0.01 -0.02 0.10 -0.04 2.03 2.08 1zsqA1 PRO 121 HD2 0.02 0.09 0.50 -0.04 3.68 4.25 1zsqA1 PRO 121 HD3 0.02 -0.03 0.12 -0.04 3.65 3.72 1zsqA1 PRO 122 HA 0.06 0.13 0.50 -0.51 4.44 4.63 1zsqA1 PRO 122 HB2 0.02 0.00 -0.11 -0.04 2.28 2.16 1zsqA1 PRO 122 HB3 0.03 0.01 -0.08 -0.04 2.02 1.93 1zsqA1 PRO 122 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 1zsqA1 PRO 122 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1zsqA1 PRO 122 HD2 0.02 0.10 0.14 -0.04 3.68 3.90 1zsqA1 PRO 122 HD3 0.02 0.06 0.19 -0.04 3.65 3.89 1zsqA1 PHE 123 H 0.20 0.34 0.29 -0.55 8.34 8.62 1zsqA1 PHE 123 HA 0.04 0.13 0.57 -0.75 4.62 4.61 1zsqA1 PHE 123 HB2 0.08 0.03 0.05 -0.04 3.15 3.27 1zsqA1 PHE 123 HB3 0.09 -0.14 0.12 -0.04 3.06 3.09 1zsqA1 PHE 123 HD2 0.19 -0.02 -0.27 -0.04 7.28 7.14 1zsqA1 PHE 123 HE2 0.04 -0.04 -0.13 -0.04 7.38 7.21 1zsqA1 PHE 123 HZ 0.22 -0.02 -0.08 -0.04 7.32 7.39 1zsqA1 VAL 124 H -0.59 0.24 0.14 -0.55 8.24 7.47 1zsqA1 VAL 124 HA -0.17 0.33 1.11 -0.75 4.13 4.64 1zsqA1 VAL 124 HB -0.16 -0.02 0.02 -0.04 2.12 1.93 1zsqA1 VAL 124 HG13 -0.29 -0.02 -0.26 -0.04 0.97 0.36 1zsqA1 VAL 124 HG23 -0.05 0.02 -0.36 -0.04 0.95 0.52 1zsqA1 LEU 125 H -0.18 0.85 0.32 -0.55 8.37 8.81 1zsqA1 LEU 125 HA -0.20 0.14 0.81 -0.75 4.35 4.35 1zsqA1 LEU 125 HB2 -0.02 0.00 -0.07 -0.04 1.64 1.51 1zsqA1 LEU 125 HB3 0.03 -0.08 0.15 -0.04 1.64 1.70 1zsqA1 LEU 125 HG -0.19 -0.01 -0.23 -0.04 1.64 1.18 1zsqA1 LEU 125 HD13 -0.28 0.01 -0.03 -0.04 0.93 0.58 1zsqA1 LEU 125 HD23 -0.80 -0.02 -0.12 -0.04 0.89 -0.08 1zsqA1 ASP 126 H -0.11 0.25 0.04 -0.55 8.40 8.02 1zsqA1 ASP 126 HA -0.00 0.28 1.05 -0.75 4.63 5.20 1zsqA1 ASP 126 HB2 0.06 0.01 -0.20 -0.04 2.71 2.54 1zsqA1 ASP 126 HB3 0.04 -0.00 0.09 -0.04 2.70 2.78 1zsqA1 ALA 127 H -0.06 0.66 0.25 -0.55 8.40 8.70 1zsqA1 ALA 127 HA -0.10 0.17 1.00 -0.75 4.34 4.66 1zsqA1 ALA 127 HB3 -0.17 0.01 -0.08 -0.04 1.41 1.13 1zsqA1 SER 128 H -0.15 0.13 0.15 -0.55 8.46 8.05 1zsqA1 SER 128 HA -0.56 0.16 0.60 -0.75 4.49 3.93 1zsqA1 SER 128 HB2 -0.15 -0.04 0.10 -0.04 3.95 3.82 1zsqA1 SER 128 HB3 -0.39 0.10 0.18 -0.04 3.93 3.78 1zsqA1 LEU 129 H -0.39 0.72 0.41 -0.55 8.37 8.55 1zsqA1 LEU 129 HA -0.19 0.00 0.37 -0.75 4.35 3.78 1zsqA1 LEU 129 HB2 -0.18 0.13 -0.00 -0.04 1.64 1.55 1zsqA1 LEU 129 HB3 -0.19 0.02 -0.05 -0.04 1.64 1.38 1zsqA1 LEU 129 HG -0.21 -0.16 -0.53 -0.04 1.64 0.70 1zsqA1 LEU 129 HD13 -0.06 0.07 -0.46 -0.04 0.93 0.45 1zsqA1 LEU 129 HD23 -0.14 -0.00 -0.24 -0.04 0.89 0.47 1zsqA1 GLY 130 H -0.18 0.06 -0.19 -0.55 8.43 7.58 1zsqA1 GLY 130 HA2 -0.04 0.13 0.43 -0.51 4.01 4.02 1zsqA1 GLY 130 HA3 0.01 0.24 0.31 -0.51 4.01 4.06 1zsqA1 VAL 131 H -0.11 0.34 -0.53 -0.55 8.24 7.40 1zsqA1 VAL 131 HA -0.17 0.15 0.57 -0.75 4.13 3.93 1zsqA1 VAL 131 HB -0.13 -0.27 0.14 -0.04 2.12 1.82 1zsqA1 VAL 131 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.95 1zsqA1 VAL 131 HG23 -0.14 0.15 -0.12 -0.04 0.95 0.80 1zsqA1 ILE 132 H -0.14 0.55 -0.32 -0.55 8.25 7.78 1zsqA1 ILE 132 HA -0.09 0.04 0.59 -0.75 4.18 3.97 1zsqA1 ILE 132 HB -0.27 0.19 0.12 -0.04 1.89 1.89 1zsqA1 ILE 132 HG12 -0.10 -0.07 -0.14 -0.04 1.49 1.14 1zsqA1 ILE 132 HG13 -0.15 -0.01 -0.02 -0.04 1.21 0.98 1zsqA1 ILE 132 HG23 -0.04 -0.04 -0.21 -0.04 0.93 0.60 1zsqA1 ILE 132 HD13 -0.13 -0.02 -0.07 -0.04 0.88 0.62 1zsqA1 ASN 133 H 0.00 0.51 0.41 -0.55 8.53 8.90 1zsqA1 ASN 133 HA 0.29 0.40 1.26 -0.75 4.76 5.95 1zsqA1 ASN 133 HB2 0.12 -0.06 0.04 -0.04 2.88 2.95 1zsqA1 ASN 133 HB3 0.06 0.09 0.02 -0.04 2.79 2.92 1zsqA1 ASN 133 HD21 -0.02 -0.04 -0.13 -0.04 7.03 6.80 1zsqA1 ASN 133 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 1zsqA1 ARG 134 H 0.05 0.23 0.29 -0.55 8.46 8.47 1zsqA1 ARG 134 HA 0.11 0.25 0.91 -0.75 4.34 4.86 1zsqA1 ARG 134 HB2 -0.08 -0.10 -0.08 -0.04 1.90 1.60 1zsqA1 ARG 134 HB3 -0.13 -0.00 -0.01 -0.04 1.80 1.62 1zsqA1 ARG 134 HG2 -0.53 0.09 -0.11 -0.04 1.67 1.07 1zsqA1 ARG 134 HG3 -0.18 -0.01 -0.13 -0.04 1.67 1.31 1zsqA1 ARG 134 HD2 -0.35 -0.01 -0.06 -0.04 3.22 2.76 1zsqA1 ARG 134 HD3 -1.37 -0.01 -0.05 -0.04 3.22 1.75 1zsqA1 VAL 135 H 0.09 0.29 0.13 -0.55 8.24 8.20 1zsqA1 VAL 135 HA 0.09 0.23 0.95 -0.75 4.13 4.64 1zsqA1 VAL 135 HB 0.07 -0.00 0.07 -0.04 2.12 2.21 1zsqA1 VAL 135 HG13 0.20 -0.01 -0.13 -0.04 0.97 0.99 1zsqA1 VAL 135 HG23 0.03 0.00 -0.31 -0.04 0.95 0.63 1zsqA1 GLU 136 H 0.08 0.68 0.36 -0.55 8.60 9.17 1zsqA1 GLU 136 HA 0.09 0.20 1.11 -0.75 4.29 4.94 1zsqA1 GLU 136 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1zsqA1 GLU 136 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 1zsqA1 GLU 136 HG2 -0.01 -0.06 -0.19 -0.04 2.34 2.04 1zsqA1 GLU 136 HG3 -0.03 0.00 -0.05 -0.04 2.34 2.23 1zsqA1 LYS 137 H -0.09 0.14 0.18 -0.55 8.42 8.09 1zsqA1 LYS 137 HA -0.17 0.16 0.74 -0.75 4.32 4.29 1zsqA1 LYS 137 HB2 -0.21 -0.03 0.13 -0.04 1.87 1.71 1zsqA1 LYS 137 HB3 -0.27 0.07 0.03 -0.04 1.79 1.58 1zsqA1 LYS 137 HG2 -0.70 0.00 -0.03 -0.04 1.46 0.69 1zsqA1 LYS 137 HG3 -0.72 -0.01 0.02 -0.04 1.46 0.71 1zsqA1 LYS 137 HD2 -0.37 0.00 0.01 -0.04 1.69 1.29 1zsqA1 LYS 137 HD3 -0.38 -0.02 -0.02 -0.04 1.68 1.23 1zsqA1 LYS 137 HE2 -1.20 -0.02 -0.06 -0.04 2.99 1.67 1zsqA1 LYS 137 HE3 -1.49 0.04 -0.03 -0.04 2.99 1.48 1zsqA1 ILE 138 H -0.16 0.71 0.30 -0.55 8.25 8.54 1zsqA1 ILE 138 HA -0.06 0.10 0.94 -0.75 4.18 4.41 1zsqA1 ILE 138 HB -0.06 -0.08 -0.08 -0.04 1.89 1.64 1zsqA1 ILE 138 HG12 -0.04 0.02 -0.42 -0.04 1.49 1.01 1zsqA1 ILE 138 HG13 -0.03 0.02 -0.28 -0.04 1.21 0.89 1zsqA1 ILE 138 HG23 -0.03 0.04 -0.12 -0.04 0.93 0.78 1zsqA1 ILE 138 HD13 -0.03 0.04 -0.21 -0.04 0.88 0.63 1zsqA1 GLY 139 H -0.02 0.09 0.12 -0.55 8.43 8.06 1zsqA1 GLY 139 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 1zsqA1 GLY 139 HA3 0.09 0.26 0.52 -0.51 4.01 4.37 1zsqA1 GLY 140 H 0.16 0.30 0.14 -0.55 8.43 8.48 1zsqA1 GLY 140 HA2 0.39 0.16 0.52 -0.51 4.01 4.58 1zsqA1 GLY 140 HA3 0.10 0.01 0.26 -0.51 4.01 3.87 1zsqA1 ALA 141 H -0.06 0.21 0.15 -0.55 8.40 8.16 1zsqA1 ALA 141 HA -0.26 0.15 0.39 -0.75 4.34 3.87 1zsqA1 ALA 141 HB3 -0.14 0.02 0.11 -0.04 1.41 1.36 1zsqA1 SER 142 H -0.01 -0.04 -0.60 -0.55 8.46 7.26 1zsqA1 SER 142 HA -0.02 0.12 0.40 -0.75 4.49 4.23 1zsqA1 SER 142 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.93 1zsqA1 SER 142 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.87 1zsqA1 SER 143 H -0.02 0.29 -1.29 -0.55 8.46 6.89 1zsqA1 SER 143 HA 0.01 0.09 0.84 -0.75 4.49 4.67 1zsqA1 SER 143 HB2 0.07 0.11 0.11 -0.04 3.95 4.20 1zsqA1 SER 143 HB3 0.04 -0.02 0.01 -0.04 3.93 3.92 1zsqA1 ARG 144 H -0.01 0.15 0.05 -0.55 8.46 8.11 1zsqA1 ARG 144 HA -0.02 0.15 0.54 -0.75 4.34 4.26 1zsqA1 ARG 144 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.90 1zsqA1 ARG 144 HB3 -0.01 0.01 0.07 -0.04 1.80 1.82 1zsqA1 ARG 144 HG2 -0.02 0.03 0.02 -0.04 1.67 1.66 1zsqA1 ARG 144 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.54 1zsqA1 ARG 144 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1zsqA1 ARG 144 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 1zsqA1 GLY 145 H -0.00 -0.01 -0.22 -0.55 8.43 7.65 1zsqA1 GLY 145 HA2 -0.01 0.02 0.34 -0.51 4.01 3.86 1zsqA1 GLY 145 HA3 -0.00 0.05 0.21 -0.51 4.01 3.76 1zsqA1 GLU 146 H -0.01 0.13 0.14 -0.55 8.60 8.31 1zsqA1 GLU 146 HA -0.00 0.03 0.56 -0.75 4.29 4.13 1zsqA1 GLU 146 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 1zsqA1 GLU 146 HB3 -0.02 -0.01 0.19 -0.04 1.99 2.11 1zsqA1 GLU 146 HG2 -0.03 0.02 -0.19 -0.04 2.34 2.10 1zsqA1 GLU 146 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1zsqA1 ASN 147 H 0.01 0.18 0.22 -0.55 8.53 8.40 1zsqA1 ASN 147 HA 0.02 0.02 0.20 -0.75 4.76 4.25 1zsqA1 ASN 147 HB2 -0.05 0.23 -0.05 -0.04 2.88 2.97 1zsqA1 ASN 147 HB3 -0.05 0.01 0.08 -0.04 2.79 2.79 1zsqA1 ASN 147 HD21 -0.05 -0.00 -0.12 -0.04 7.03 6.82 1zsqA1 ASN 147 HD22 -0.05 0.08 -0.22 -0.04 7.74 7.51 1zsqA1 SER 148 H 0.03 0.36 -0.34 -0.55 8.46 7.96 1zsqA1 SER 148 HA 0.01 0.16 0.11 -0.75 4.49 4.01 1zsqA1 SER 148 HB2 0.02 -0.07 -0.02 -0.04 3.95 3.85 1zsqA1 SER 148 HB3 0.01 -0.07 -0.25 -0.04 3.93 3.58 1zsqA1 TYR 149 H 0.15 0.05 -0.20 -0.55 8.29 7.75 1zsqA1 TYR 149 HA 0.00 0.37 0.97 -0.75 4.56 5.15 1zsqA1 TYR 149 HB2 0.00 0.04 0.00 -0.04 3.06 3.06 1zsqA1 TYR 149 HB3 0.03 0.07 0.20 -0.04 2.98 3.24 1zsqA1 TYR 149 HD2 0.02 0.06 -0.29 -0.04 7.15 6.89 1zsqA1 TYR 149 HE2 -0.03 -0.09 -0.13 -0.04 6.85 6.56 1zsqA1 GLY 150 H -0.29 0.73 0.34 -0.55 8.43 8.67 1zsqA1 GLY 150 HA2 -0.01 -0.15 0.37 -0.51 4.01 3.71 1zsqA1 GLY 150 HA3 0.10 0.34 0.71 -0.51 4.01 4.65 1zsqA1 LEU 151 H 0.20 0.53 0.32 -0.55 8.37 8.86 1zsqA1 LEU 151 HA 0.01 0.30 1.11 -0.75 4.35 5.02 1zsqA1 LEU 151 HB2 0.24 -0.06 -0.04 -0.04 1.64 1.73 1zsqA1 LEU 151 HB3 0.15 0.03 -0.02 -0.04 1.64 1.76 1zsqA1 LEU 151 HG -0.13 -0.14 -0.34 -0.04 1.64 0.99 1zsqA1 LEU 151 HD13 0.08 0.01 -0.16 -0.04 0.93 0.82 1zsqA1 LEU 151 HD23 0.00 0.05 -0.08 -0.04 0.89 0.82 1zsqA1 GLU 152 H 0.08 0.46 0.30 -0.55 8.60 8.89 1zsqA1 GLU 152 HA 0.08 0.36 1.03 -0.75 4.29 5.01 1zsqA1 GLU 152 HB2 -0.01 0.03 -0.09 -0.04 2.09 1.98 1zsqA1 GLU 152 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 1zsqA1 GLU 152 HG2 -0.01 -0.09 -0.31 -0.04 2.34 1.88 1zsqA1 GLU 152 HG3 -0.02 0.13 -0.18 -0.04 2.34 2.24 1zsqA1 THR 153 H 0.08 0.58 0.31 -0.55 8.28 8.71 1zsqA1 THR 153 HA 0.04 0.28 1.14 -0.75 4.39 5.09 1zsqA1 THR 153 HB -0.01 0.11 0.01 -0.04 4.32 4.38 1zsqA1 THR 153 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.13 1zsqA1 VAL 154 H -0.01 0.44 0.19 -0.55 8.24 8.31 1zsqA1 VAL 154 HA -0.06 0.07 0.72 -0.75 4.13 4.11 1zsqA1 VAL 154 HB -0.05 -0.12 0.17 -0.04 2.12 2.08 1zsqA1 VAL 154 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.81 1zsqA1 VAL 154 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 1zsqA1 CYS 155 H -0.13 0.53 0.40 -0.55 8.50 8.75 1zsqA1 CYS 155 HA -0.12 0.34 1.22 -0.75 4.58 5.27 1zsqA1 CYS 155 HB2 -0.23 0.04 -0.05 -0.04 2.97 2.70 1zsqA1 CYS 155 HB3 -0.18 -0.11 0.01 -0.04 2.97 2.66 1zsqA1 LYS 156 H -0.21 0.81 0.38 -0.55 8.42 8.85 1zsqA1 LYS 156 HA -0.17 0.09 0.50 -0.75 4.32 3.99 1zsqA1 LYS 156 HB2 -0.88 -0.05 0.11 -0.04 1.87 1.02 1zsqA1 LYS 156 HB3 -0.95 -0.06 0.11 -0.04 1.79 0.85 1zsqA1 LYS 156 HG2 -0.22 -0.03 -0.00 -0.04 1.46 1.17 1zsqA1 LYS 156 HG3 -0.22 0.14 -0.06 -0.04 1.46 1.28 1zsqA1 LYS 156 HD2 -0.47 -0.00 0.06 -0.04 1.69 1.24 1zsqA1 LYS 156 HD3 -0.38 -0.07 0.02 -0.04 1.68 1.21 1zsqA1 LYS 156 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1zsqA1 LYS 156 HE3 -0.03 0.07 -0.34 -0.04 2.99 2.65 1zsqA1 ASP 157 H -0.12 0.07 -0.24 -0.55 8.40 7.57 1zsqA1 ASP 157 HA 0.13 0.18 0.56 -0.75 4.63 4.74 1zsqA1 ASP 157 HB2 0.20 0.05 0.10 -0.04 2.71 3.01 1zsqA1 ASP 157 HB3 0.23 -0.00 -0.05 -0.04 2.70 2.83 1zsqA1 ILE 158 H -0.04 0.24 -0.40 -0.55 8.25 7.50 1zsqA1 ILE 158 HA -0.03 -0.00 0.25 -0.75 4.18 3.64 1zsqA1 ILE 158 HB -0.00 0.17 0.32 -0.04 1.89 2.34 1zsqA1 ILE 158 HG12 -0.15 0.04 -0.50 -0.04 1.49 0.83 1zsqA1 ILE 158 HG13 0.06 -0.09 -0.06 -0.04 1.21 1.08 1zsqA1 ILE 158 HG23 0.07 -0.02 0.07 -0.04 0.93 1.01 1zsqA1 ILE 158 HD13 0.13 -0.00 -0.06 -0.04 0.88 0.91 1zsqA1 ARG 159 H -0.23 0.21 -0.03 -0.55 8.46 7.85 1zsqA1 ARG 159 HA -1.46 0.12 0.56 -0.75 4.34 2.81 1zsqA1 ARG 159 HB2 -1.03 0.01 -0.02 -0.04 1.90 0.81 1zsqA1 ARG 159 HB3 -0.94 0.24 -0.44 -0.04 1.80 0.61 1zsqA1 ARG 159 HG2 -0.49 -0.14 -0.49 -0.04 1.67 0.51 1zsqA1 ARG 159 HG3 -0.55 -0.05 -0.48 -0.04 1.67 0.55 1zsqA1 ARG 159 HD2 -1.09 0.00 -0.20 -0.04 3.22 1.89 1zsqA1 ARG 159 HD3 -3.05 0.08 -0.20 -0.04 3.22 0.01 1zsqA1 ASN 160 H -0.47 0.34 0.20 -0.55 8.53 8.05 1zsqA1 ASN 160 HA -0.15 0.17 0.96 -0.75 4.76 4.99 1zsqA1 ASN 160 HB2 0.04 -0.00 -0.04 -0.04 2.88 2.84 1zsqA1 ASN 160 HB3 -0.04 0.03 -0.06 -0.04 2.79 2.68 1zsqA1 ASN 160 HD21 0.01 0.03 -0.14 -0.04 7.03 6.89 1zsqA1 ASN 160 HD22 0.08 0.03 -0.14 -0.04 7.74 7.68 1zsqA1 LEU 161 H -0.06 0.70 0.32 -0.55 8.37 8.78 1zsqA1 LEU 161 HA -0.05 0.20 0.93 -0.75 4.35 4.67 1zsqA1 LEU 161 HB2 0.05 -0.06 0.07 -0.04 1.64 1.66 1zsqA1 LEU 161 HB3 -0.23 0.01 -0.05 -0.04 1.64 1.33 1zsqA1 LEU 161 HG -0.20 -0.02 -0.28 -0.04 1.64 1.09 1zsqA1 LEU 161 HD13 -0.12 -0.00 -0.15 -0.04 0.93 0.61 1zsqA1 LEU 161 HD23 -0.25 0.07 -0.17 -0.04 0.89 0.50 1zsqA1 ARG 162 H -0.28 0.26 0.17 -0.55 8.46 8.05 1zsqA1 ARG 162 HA -0.08 0.28 1.17 -0.75 4.34 4.96 1zsqA1 ARG 162 HB2 -0.17 -0.02 -0.08 -0.04 1.90 1.59 1zsqA1 ARG 162 HB3 -0.32 0.00 0.13 -0.04 1.80 1.57 1zsqA1 ARG 162 HG2 -0.16 -0.03 -0.11 -0.04 1.67 1.33 1zsqA1 ARG 162 HG3 -0.09 0.15 -0.05 -0.04 1.67 1.63 1zsqA1 ARG 162 HD2 -0.05 0.01 -0.11 -0.04 3.22 3.03 1zsqA1 ARG 162 HD3 -0.09 -0.04 -0.10 -0.04 3.22 2.95 1zsqA1 PHE 163 H 0.15 0.82 0.39 -0.55 8.34 9.15 1zsqA1 PHE 163 HA -0.12 0.26 1.11 -0.75 4.62 5.11 1zsqA1 PHE 163 HB2 0.05 -0.11 -0.02 -0.04 3.15 3.03 1zsqA1 PHE 163 HB3 -0.17 0.01 -0.09 -0.04 3.06 2.77 1zsqA1 PHE 163 HD2 -0.14 0.02 -0.28 -0.04 7.28 6.84 1zsqA1 PHE 163 HE2 -0.30 0.01 -0.21 -0.04 7.38 6.84 1zsqA1 PHE 163 HZ -0.22 0.02 -0.20 -0.04 7.32 6.89 1zsqA1 ALA 164 H -0.02 0.81 0.39 -0.55 8.40 9.03 1zsqA1 ALA 164 HA 0.09 0.25 1.03 -0.75 4.34 4.95 1zsqA1 ALA 164 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 1zsqA1 HIS 165 H 0.25 0.78 0.44 -0.55 8.41 9.34 1zsqA1 HIS 165 HA 0.10 0.19 0.93 -0.75 4.63 5.09 1zsqA1 HIS 165 HB2 0.12 0.00 -0.11 -0.04 3.26 3.23 1zsqA1 HIS 165 HB3 0.12 -0.09 0.02 -0.04 3.20 3.21 1zsqA1 HIS 165 HD2 0.01 -0.00 -0.17 -0.04 6.97 6.76 1zsqA1 HIS 165 HE1 -0.02 0.05 -0.20 -0.04 7.75 7.53 1zsqA1 LYS 166 H 0.18 0.20 0.17 -0.55 8.42 8.42 1zsqA1 LYS 166 HA 0.10 0.25 0.83 -0.75 4.32 4.74 1zsqA1 LYS 166 HB2 0.07 0.04 0.20 -0.04 1.87 2.13 1zsqA1 LYS 166 HB3 0.04 -0.08 0.05 -0.04 1.79 1.75 1zsqA1 LYS 166 HG2 0.06 0.02 -0.09 -0.04 1.46 1.41 1zsqA1 LYS 166 HG3 0.04 0.06 0.04 -0.04 1.46 1.56 1zsqA1 LYS 166 HD2 0.01 -0.01 0.03 -0.04 1.69 1.69 1zsqA1 LYS 166 HD3 0.02 0.00 0.11 -0.04 1.68 1.77 1zsqA1 LYS 166 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1zsqA1 LYS 166 HE3 0.02 0.02 0.00 -0.04 2.99 2.98 1zsqA1 PRO 167 HA -0.08 0.02 0.42 -0.51 4.44 4.28 1zsqA1 PRO 167 HB2 -0.19 0.02 0.13 -0.04 2.28 2.20 1zsqA1 PRO 167 HB3 -0.39 0.01 0.09 -0.04 2.02 1.69 1zsqA1 PRO 167 HG2 -0.40 0.11 0.10 -0.04 2.03 1.80 1zsqA1 PRO 167 HG3 -1.38 0.04 0.02 -0.04 2.03 0.66 1zsqA1 PRO 167 HD2 -0.10 0.10 0.25 -0.04 3.68 3.88 1zsqA1 PRO 167 HD3 -0.07 0.30 0.28 -0.04 3.65 4.12 1zsqA1 GLU 168 H -0.04 0.16 -0.10 -0.55 8.60 8.07 1zsqA1 GLU 168 HA -0.01 0.10 0.36 -0.75 4.29 3.98 1zsqA1 GLU 168 HB2 -0.01 0.06 0.10 -0.04 2.09 2.20 1zsqA1 GLU 168 HB3 -0.02 -0.00 0.10 -0.04 1.99 2.02 1zsqA1 GLU 168 HG2 0.01 0.03 -0.20 -0.04 2.34 2.14 1zsqA1 GLU 168 HG3 -0.00 0.05 -0.04 -0.04 2.34 2.30 1zsqA1 GLY 169 H 0.04 0.26 -0.62 -0.55 8.43 7.57 1zsqA1 GLY 169 HA2 0.04 0.12 0.49 -0.51 4.01 4.15 1zsqA1 GLY 169 HA3 0.07 -0.02 0.31 -0.51 4.01 3.86 1zsqA1 ARG 170 H 0.06 0.48 -0.20 -0.55 8.46 8.24 1zsqA1 ARG 170 HA 0.06 -0.07 0.35 -0.75 4.34 3.93 1zsqA1 ARG 170 HB2 0.03 0.15 -0.12 -0.04 1.90 1.92 1zsqA1 ARG 170 HB3 0.03 -0.06 0.20 -0.04 1.80 1.92 1zsqA1 ARG 170 HG2 0.02 -0.04 0.02 -0.04 1.67 1.62 1zsqA1 ARG 170 HG3 0.02 0.07 0.07 -0.04 1.67 1.79 1zsqA1 ARG 170 HD2 0.01 -0.08 0.00 -0.04 3.22 3.10 1zsqA1 ARG 170 HD3 0.02 0.28 -0.35 -0.04 3.22 3.13 1zsqA1 THR 171 H 0.10 -0.01 -0.10 -0.55 8.28 7.73 1zsqA1 THR 171 HA 0.06 0.31 0.99 -0.75 4.39 4.99 1zsqA1 THR 171 HB 0.16 -0.03 0.01 -0.04 4.32 4.42 1zsqA1 THR 171 HG23 0.09 0.09 -0.06 -0.04 1.22 1.29 1zsqA1 ARG 172 H -0.01 0.04 0.03 -0.55 8.46 7.97 1zsqA1 ARG 172 HA -0.65 0.10 0.24 -0.75 4.34 3.27 1zsqA1 ARG 172 HB2 -0.37 0.01 -0.01 -0.04 1.90 1.49 1zsqA1 ARG 172 HB3 -0.12 -0.02 0.02 -0.04 1.80 1.64 1zsqA1 ARG 172 HG2 -0.28 0.01 -0.34 -0.04 1.67 1.02 1zsqA1 ARG 172 HG3 -0.54 -0.01 -0.13 -0.04 1.67 0.94 1zsqA1 ARG 172 HD2 -0.47 0.27 -0.06 -0.04 3.22 2.91 1zsqA1 ARG 172 HD3 -0.93 -0.04 -0.11 -0.04 3.22 2.10 1zsqA1 ARG 173 H -0.01 0.10 -0.20 -0.55 8.46 7.79 1zsqA1 ARG 173 HA 0.03 0.09 0.31 -0.75 4.34 4.01 1zsqA1 ARG 173 HB2 0.02 -0.00 0.04 -0.04 1.90 1.92 1zsqA1 ARG 173 HB3 0.03 0.01 -0.01 -0.04 1.80 1.80 1zsqA1 ARG 173 HG2 0.09 0.01 -0.22 -0.04 1.67 1.51 1zsqA1 ARG 173 HG3 0.05 0.01 -0.01 -0.04 1.67 1.68 1zsqA1 ARG 173 HD2 0.04 0.02 -0.08 -0.04 3.22 3.16 1zsqA1 ARG 173 HD3 0.05 0.04 -0.06 -0.04 3.22 3.20 1zsqA1 SER 174 H 0.03 0.10 -0.34 -0.55 8.46 7.70 1zsqA1 SER 174 HA 0.05 0.06 0.33 -0.75 4.49 4.18 1zsqA1 SER 174 HB2 0.04 0.02 0.08 -0.04 3.95 4.05 1zsqA1 SER 174 HB3 0.03 0.10 0.11 -0.04 3.93 4.13 1zsqA1 ILE 175 H 0.01 0.61 -0.14 -0.55 8.25 8.18 1zsqA1 ILE 175 HA 0.02 0.03 0.31 -0.75 4.18 3.78 1zsqA1 ILE 175 HB -0.02 0.02 0.01 -0.04 1.89 1.86 1zsqA1 ILE 175 HG12 0.06 0.15 -0.03 -0.04 1.49 1.63 1zsqA1 ILE 175 HG13 0.19 -0.06 -0.14 -0.04 1.21 1.16 1zsqA1 ILE 175 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 1zsqA1 ILE 175 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.61 1zsqA1 PHE 176 H 0.11 0.72 -0.11 -0.55 8.34 8.50 1zsqA1 PHE 176 HA -0.03 -0.02 0.29 -0.75 4.62 4.11 1zsqA1 PHE 176 HB2 -0.09 -0.03 0.02 -0.04 3.15 3.01 1zsqA1 PHE 176 HB3 -0.05 0.11 0.15 -0.04 3.06 3.23 1zsqA1 PHE 176 HD2 -0.02 -0.00 -0.14 -0.04 7.28 7.08 1zsqA1 PHE 176 HE2 0.00 0.08 -0.11 -0.04 7.38 7.31 1zsqA1 PHE 176 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1zsqA1 GLU 177 H 0.14 0.69 -0.13 -0.55 8.60 8.75 1zsqA1 GLU 177 HA -0.16 0.01 0.40 -0.75 4.29 3.79 1zsqA1 GLU 177 HB2 0.06 0.09 0.12 -0.04 2.09 2.33 1zsqA1 GLU 177 HB3 0.03 -0.00 -0.08 -0.04 1.99 1.89 1zsqA1 GLU 177 HG2 0.09 -0.02 0.01 -0.04 2.34 2.38 1zsqA1 GLU 177 HG3 0.19 0.02 0.01 -0.04 2.34 2.51 1zsqA1 ASN 178 H 0.02 0.59 -0.13 -0.55 8.53 8.46 1zsqA1 ASN 178 HA 0.13 0.06 0.50 -0.75 4.76 4.69 1zsqA1 ASN 178 HB2 0.04 0.08 0.10 -0.04 2.88 3.06 1zsqA1 ASN 178 HB3 0.10 -0.05 -0.08 -0.04 2.79 2.72 1zsqA1 ASN 178 HD21 0.06 -0.03 0.01 -0.04 7.03 7.02 1zsqA1 ASN 178 HD22 0.04 0.18 -0.03 -0.04 7.74 7.89 1zsqA1 LEU 179 H -0.06 0.59 -0.24 -0.55 8.37 8.12 1zsqA1 LEU 179 HA -0.06 0.02 0.38 -0.75 4.35 3.94 1zsqA1 LEU 179 HB2 -0.13 0.15 0.11 -0.04 1.64 1.74 1zsqA1 LEU 179 HB3 -0.11 -0.03 -0.11 -0.04 1.64 1.34 1zsqA1 LEU 179 HG -0.06 0.06 -0.08 -0.04 1.64 1.53 1zsqA1 LEU 179 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.62 1zsqA1 LEU 179 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 1zsqA1 MET 180 H -0.25 0.57 -0.09 -0.55 8.47 8.15 1zsqA1 MET 180 HA 0.13 0.01 0.28 -0.75 4.52 4.18 1zsqA1 MET 180 HB2 -0.25 0.09 0.10 -0.04 2.15 2.05 1zsqA1 MET 180 HB3 -0.09 -0.03 -0.01 -0.04 2.03 1.87 1zsqA1 MET 180 HG2 -1.04 0.21 0.05 -0.04 2.63 1.81 1zsqA1 MET 180 HG3 -0.74 -0.08 -0.02 -0.04 2.56 1.69 1zsqA1 MET 180 HE3 -0.04 0.00 0.04 -0.04 2.10 2.07 1zsqA1 LYS 181 H -0.08 0.30 -0.52 -0.55 8.42 7.57 1zsqA1 LYS 181 HA -0.10 0.09 0.46 -0.75 4.32 4.01 1zsqA1 LYS 181 HB2 -0.13 0.02 0.07 -0.04 1.87 1.80 1zsqA1 LYS 181 HB3 -0.21 0.02 0.14 -0.04 1.79 1.70 1zsqA1 LYS 181 HG2 -0.87 0.01 -0.24 -0.04 1.46 0.33 1zsqA1 LYS 181 HG3 -0.26 0.01 -0.01 -0.04 1.46 1.15 1zsqA1 LYS 181 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.46 1zsqA1 LYS 181 HD3 -0.18 -0.02 -0.03 -0.04 1.68 1.40 1zsqA1 LYS 181 HE2 -0.29 0.01 -0.05 -0.04 2.99 2.62 1zsqA1 LYS 181 HE3 -0.16 0.05 -0.02 -0.04 2.99 2.82 1zsqA1 TYR 182 H 0.04 0.66 0.01 -0.55 8.29 8.44 1zsqA1 TYR 182 HA -0.02 0.15 0.59 -0.75 4.56 4.53 1zsqA1 TYR 182 HB2 -0.07 0.06 0.07 -0.04 3.06 3.07 1zsqA1 TYR 182 HB3 -0.04 -0.01 0.08 -0.04 2.98 2.96 1zsqA1 TYR 182 HD2 -0.00 0.13 0.08 -0.04 7.15 7.32 1zsqA1 TYR 182 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.78 1zsqA1 ALA 183 H -0.18 0.60 -0.17 -0.55 8.40 8.11 1zsqA1 ALA 183 HA -0.24 -0.01 0.53 -0.75 4.34 3.87 1zsqA1 ALA 183 HB3 -0.66 0.01 -0.00 -0.04 1.41 0.72 1zsqA1 PHE 184 H -0.13 0.22 -0.63 -0.55 8.34 7.25 1zsqA1 PHE 184 HA 0.02 0.00 0.67 -0.75 4.62 4.56 1zsqA1 PHE 184 HB2 -0.04 0.22 0.12 -0.04 3.15 3.41 1zsqA1 PHE 184 HB3 -0.01 -0.21 -0.07 -0.04 3.06 2.73 1zsqA1 PHE 184 HD2 -0.03 0.04 -0.24 -0.04 7.28 7.01 1zsqA1 PHE 184 HE2 -0.03 -0.01 -0.11 -0.04 7.38 7.19 1zsqA1 PHE 184 HZ -0.02 -0.12 -0.78 -0.04 7.32 6.37 1zsqA1 PRO 185 HA -0.02 0.14 0.39 -0.51 4.44 4.44 1zsqA1 PRO 185 HB2 0.06 0.08 -0.55 -0.04 2.28 1.83 1zsqA1 PRO 185 HB3 0.05 0.10 -0.04 -0.04 2.02 2.09 1zsqA1 PRO 185 HG2 0.10 -0.14 -0.05 -0.04 2.03 1.91 1zsqA1 PRO 185 HG3 0.11 0.00 -0.07 -0.04 2.03 2.03 1zsqA1 PRO 185 HD2 0.06 0.11 -0.22 -0.04 3.68 3.59 1zsqA1 PRO 185 HD3 0.01 0.39 -0.44 -0.04 3.65 3.58 1zsqA1 VAL 186 H 0.10 0.19 -0.07 -0.55 8.24 7.92 1zsqA1 VAL 186 HA 0.04 0.08 0.45 -0.75 4.13 3.94 1zsqA1 VAL 186 HB 0.10 0.25 -0.04 -0.04 2.12 2.39 1zsqA1 VAL 186 HG13 0.05 -0.03 -0.11 -0.04 0.97 0.84 1zsqA1 VAL 186 HG23 0.11 -0.02 -0.01 -0.04 0.95 0.99 1zsqA1 SER 187 H 0.09 0.52 -0.02 -0.55 8.46 8.50 1zsqA1 SER 187 HA 0.01 -0.01 0.55 -0.75 4.49 4.28 1zsqA1 SER 187 HB2 0.06 0.30 0.19 -0.04 3.95 4.45 1zsqA1 SER 187 HB3 -0.02 -0.04 0.14 -0.04 3.93 3.96 1zsqA1 ASN 188 H 0.02 0.33 -0.42 -0.55 8.53 7.91 1zsqA1 ASN 188 HA -0.02 0.11 0.89 -0.75 4.76 4.98 1zsqA1 ASN 188 HB2 -0.07 0.12 0.10 -0.04 2.88 2.99 1zsqA1 ASN 188 HB3 -0.07 -0.10 0.17 -0.04 2.79 2.75 1zsqA1 ASN 188 HD21 0.05 -0.04 -0.06 -0.04 7.03 6.93 1zsqA1 ASN 188 HD22 0.06 0.52 0.07 -0.04 7.74 8.35 1zsqA1 ASN 189 H -0.00 0.30 -0.33 -0.55 8.53 7.94 1zsqA1 ASN 189 HA -0.01 0.01 0.34 -0.75 4.76 4.35 1zsqA1 ASN 189 HB2 -0.02 -0.05 -0.06 -0.04 2.88 2.71 1zsqA1 ASN 189 HB3 -0.02 0.13 -0.01 -0.04 2.79 2.85 1zsqA1 ASN 189 HD21 -0.02 -0.06 0.05 -0.04 7.03 6.96 1zsqA1 ASN 189 HD22 -0.02 -0.00 0.06 -0.04 7.74 7.74 1zsqA1 LEU 190 H -0.01 0.88 0.01 -0.55 8.37 8.70 1zsqA1 LEU 190 HA -0.01 0.14 0.84 -0.75 4.35 4.56 1zsqA1 LEU 190 HB2 -0.04 -0.08 0.03 -0.04 1.64 1.51 1zsqA1 LEU 190 HB3 0.01 0.04 0.07 -0.04 1.64 1.71 1zsqA1 LEU 190 HG -0.08 0.20 -0.26 -0.04 1.64 1.45 1zsqA1 LEU 190 HD13 -0.29 -0.01 -0.07 -0.04 0.93 0.52 1zsqA1 LEU 190 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1zsqA1 PRO 191 HA -0.01 0.07 0.65 -0.51 4.44 4.65 1zsqA1 PRO 191 HB2 0.12 0.10 -0.10 -0.04 2.28 2.36 1zsqA1 PRO 191 HB3 -0.08 0.01 0.03 -0.04 2.02 1.93 1zsqA1 PRO 191 HG2 0.10 0.03 -0.06 -0.04 2.03 2.06 1zsqA1 PRO 191 HG3 0.04 0.04 -0.00 -0.04 2.03 2.07 1zsqA1 PRO 191 HD2 0.05 0.09 0.19 -0.04 3.68 3.98 1zsqA1 PRO 191 HD3 0.00 0.14 0.14 -0.04 3.65 3.90 1zsqA1 LEU 192 H 0.22 0.06 0.15 -0.55 8.37 8.25 1zsqA1 LEU 192 HA 0.18 0.15 0.45 -0.75 4.35 4.38 1zsqA1 LEU 192 HB2 0.40 -0.04 0.15 -0.04 1.64 2.11 1zsqA1 LEU 192 HB3 0.15 0.02 0.15 -0.04 1.64 1.92 1zsqA1 LEU 192 HG 0.17 0.03 0.04 -0.04 1.64 1.84 1zsqA1 LEU 192 HD13 0.16 -0.00 0.01 -0.04 0.93 1.06 1zsqA1 LEU 192 HD23 0.13 0.04 -0.05 -0.04 0.89 0.97 1zsqA1 PHE 193 H 0.29 0.23 0.23 -0.55 8.34 8.53 1zsqA1 PHE 193 HA 0.11 0.11 0.32 -0.75 4.62 4.41 1zsqA1 PHE 193 HB2 0.17 0.22 0.19 -0.04 3.15 3.69 1zsqA1 PHE 193 HB3 0.16 0.04 0.05 -0.04 3.06 3.27 1zsqA1 PHE 193 HD2 -0.16 0.07 -0.19 -0.04 7.28 6.96 1zsqA1 PHE 193 HE2 -0.26 0.00 -0.19 -0.04 7.38 6.89 1zsqA1 PHE 193 HZ -0.00 0.03 -0.44 -0.04 7.32 6.87 1zsqA1 ALA 194 H 0.06 0.08 -0.40 -0.55 8.40 7.60 1zsqA1 ALA 194 HA -0.20 0.27 0.35 -0.75 4.34 4.01 1zsqA1 ALA 194 HB3 -0.27 -0.02 -0.27 -0.04 1.41 0.80 1zsqA1 PHE 195 H 0.10 0.43 -0.31 -0.55 8.34 8.01 1zsqA1 PHE 195 HA -0.04 0.32 0.65 -0.75 4.62 4.79 1zsqA1 PHE 195 HB2 -0.02 0.04 0.02 -0.04 3.15 3.15 1zsqA1 PHE 195 HB3 -0.03 0.00 0.09 -0.04 3.06 3.08 1zsqA1 PHE 195 HD2 -0.00 0.11 0.04 -0.04 7.28 7.38 1zsqA1 PHE 195 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 1zsqA1 PHE 195 HZ 0.00 -0.07 -0.05 -0.04 7.32 7.16 1zsqA1 GLU 196 H -0.16 0.30 -0.23 -0.55 8.60 7.97 1zsqA1 GLU 196 HA -0.08 0.11 0.68 -0.75 4.29 4.23 1zsqA1 GLU 196 HB2 -0.51 0.00 0.04 -0.04 2.09 1.59 1zsqA1 GLU 196 HB3 -0.13 0.02 0.08 -0.04 1.99 1.91 1zsqA1 GLU 196 HG2 0.05 -0.03 -0.14 -0.04 2.34 2.17 1zsqA1 GLU 196 HG3 0.09 -0.01 -0.04 -0.04 2.34 2.34 1zsqA1 TYR 197 H -0.44 0.42 -0.06 -0.55 8.29 7.66 1zsqA1 TYR 197 HA -0.51 0.01 0.48 -0.75 4.56 3.79 1zsqA1 TYR 197 HB2 -0.85 -0.03 0.08 -0.04 3.06 2.21 1zsqA1 TYR 197 HB3 -0.41 0.15 0.28 -0.04 2.98 2.96 1zsqA1 TYR 197 HD2 -0.19 0.02 0.03 -0.04 7.15 6.97 1zsqA1 TYR 197 HE2 -0.06 -0.07 -0.06 -0.04 6.85 6.61 1zsqA1 LYS 198 H -0.36 0.52 0.24 -0.55 8.42 8.27 1zsqA1 LYS 198 HA -0.28 0.30 1.02 -0.75 4.32 4.60 1zsqA1 LYS 198 HB2 -0.14 -0.11 0.15 -0.04 1.87 1.73 1zsqA1 LYS 198 HB3 -0.14 0.13 -0.09 -0.04 1.79 1.65 1zsqA1 LYS 198 HG2 -0.12 0.31 -0.04 -0.04 1.46 1.57 1zsqA1 LYS 198 HG3 -0.13 -0.10 -0.20 -0.04 1.46 0.98 1zsqA1 LYS 198 HD2 -0.07 -0.11 -0.05 -0.04 1.69 1.42 1zsqA1 LYS 198 HD3 -0.08 -0.04 -0.00 -0.04 1.68 1.52 1zsqA1 LYS 198 HE2 -0.05 0.06 -0.01 -0.04 2.99 2.95 1zsqA1 LYS 198 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 1zsqA1 GLU 199 H -1.04 0.02 -0.08 -0.55 8.60 6.95 1zsqA1 GLU 199 HA -0.31 0.08 0.79 -0.75 4.29 4.10 1zsqA1 GLU 199 HB2 -0.38 -0.02 0.13 -0.04 2.09 1.77 1zsqA1 GLU 199 HB3 -0.73 -0.04 0.00 -0.04 1.99 1.18 1zsqA1 GLU 199 HG2 -1.03 -0.01 -0.27 -0.04 2.34 0.99 1zsqA1 GLU 199 HG3 -0.43 -0.02 0.10 -0.04 2.34 1.95 1zsqA1 VAL 200 H -0.33 0.16 0.15 -0.55 8.24 7.68 1zsqA1 VAL 200 HA -0.07 0.18 0.88 -0.75 4.13 4.37 1zsqA1 VAL 200 HB -0.11 -0.05 0.04 -0.04 2.12 1.96 1zsqA1 VAL 200 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 1zsqA1 VAL 200 HG23 -0.08 0.03 -0.16 -0.04 0.95 0.70 1zsqA1 PHE 201 H 0.20 0.18 0.11 -0.55 8.34 8.28 1zsqA1 PHE 201 HA 0.06 0.23 0.90 -0.75 4.62 5.05 1zsqA1 PHE 201 HB2 0.08 0.01 0.00 -0.04 3.15 3.20 1zsqA1 PHE 201 HB3 0.08 0.04 0.06 -0.04 3.06 3.19 1zsqA1 PHE 201 HD2 0.13 0.05 -0.11 -0.04 7.28 7.32 1zsqA1 PHE 201 HE2 0.34 0.03 -0.14 -0.04 7.38 7.58 1zsqA1 PHE 201 HZ 0.33 -0.01 -0.11 -0.04 7.32 7.48 1zsqA1 PRO 202 HA 0.08 0.09 0.46 -0.51 4.44 4.56 1zsqA1 PRO 202 HB2 0.10 -0.03 0.10 -0.04 2.28 2.41 1zsqA1 PRO 202 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 1zsqA1 PRO 202 HG2 0.11 0.08 0.14 -0.04 2.03 2.32 1zsqA1 PRO 202 HG3 0.08 0.05 0.08 -0.04 2.03 2.19 1zsqA1 PRO 202 HD2 0.27 0.10 0.28 -0.04 3.68 4.29 1zsqA1 PRO 202 HD3 0.17 0.18 0.25 -0.04 3.65 4.20 1zsqA1 GLU 203 H 0.14 0.12 -0.05 -0.55 8.60 8.27 1zsqA1 GLU 203 HA 0.08 0.20 0.74 -0.75 4.29 4.55 1zsqA1 GLU 203 HB2 0.04 -0.01 -0.09 -0.04 2.09 2.00 1zsqA1 GLU 203 HB3 0.05 -0.03 -0.12 -0.04 1.99 1.84 1zsqA1 GLU 203 HG2 0.07 -0.03 -0.13 -0.04 2.34 2.20 1zsqA1 GLU 203 HG3 0.04 0.03 -0.24 -0.04 2.34 2.13 1zsqA1 ASN 204 H 0.08 0.23 0.03 -0.55 8.53 8.32 1zsqA1 ASN 204 HA 0.10 0.20 0.95 -0.75 4.76 5.26 1zsqA1 ASN 204 HB2 0.12 0.16 0.01 -0.04 2.88 3.13 1zsqA1 ASN 204 HB3 0.12 -0.00 0.18 -0.04 2.79 3.05 1zsqA1 ASN 204 HD21 0.23 0.12 0.00 -0.04 7.03 7.35 1zsqA1 ASN 204 HD22 0.14 0.05 0.00 -0.04 7.74 7.90 1zsqA1 GLY 205 H -0.07 0.22 -0.02 -0.55 8.43 8.01 1zsqA1 GLY 205 HA2 0.05 0.13 0.20 -0.51 4.01 3.89 1zsqA1 GLY 205 HA3 -0.16 -0.18 0.20 -0.51 4.01 3.37 1zsqA1 TRP 206 H 0.01 0.13 -0.33 -0.55 7.97 7.23 1zsqA1 TRP 206 HA 0.08 0.06 0.44 -0.75 4.62 4.45 1zsqA1 TRP 206 HB2 0.04 0.08 0.02 -0.04 3.23 3.32 1zsqA1 TRP 206 HB3 0.04 0.05 0.10 -0.04 3.23 3.38 1zsqA1 TRP 206 HD1 0.02 0.09 0.14 -0.04 7.22 7.43 1zsqA1 TRP 206 HE1 -0.03 0.51 -0.03 -0.04 10.20 10.61 1zsqA1 TRP 206 HE3 0.02 0.04 0.01 -0.04 7.59 7.62 1zsqA1 TRP 206 HZ2 -0.12 -0.01 -0.48 -0.04 7.44 6.79 1zsqA1 TRP 206 HZ3 -0.07 0.08 -0.09 -0.04 7.13 7.02 1zsqA1 TRP 206 HH2 -0.15 0.18 -0.51 -0.04 7.19 6.67 1zsqA1 LYS 207 H 0.17 0.49 -0.35 -0.55 8.42 8.18 1zsqA1 LYS 207 HA 0.14 0.19 0.66 -0.75 4.32 4.55 1zsqA1 LYS 207 HB2 0.10 0.07 0.05 -0.04 1.87 2.05 1zsqA1 LYS 207 HB3 0.08 -0.01 0.09 -0.04 1.79 1.92 1zsqA1 LYS 207 HG2 0.16 -0.10 -0.05 -0.04 1.46 1.43 1zsqA1 LYS 207 HG3 0.10 0.00 0.01 -0.04 1.46 1.53 1zsqA1 LYS 207 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.71 1zsqA1 LYS 207 HD3 0.12 0.08 -0.09 -0.04 1.68 1.74 1zsqA1 LYS 207 HE2 0.14 -0.04 -0.11 -0.04 2.99 2.94 1zsqA1 LYS 207 HE3 0.08 0.01 -0.04 -0.04 2.99 3.00 1zsqA1 LEU 208 H 0.14 0.30 -0.35 -0.55 8.37 7.91 1zsqA1 LEU 208 HA 0.06 0.06 0.34 -0.75 4.35 4.06 1zsqA1 LEU 208 HB2 0.06 -0.09 0.09 -0.04 1.64 1.65 1zsqA1 LEU 208 HB3 0.09 0.05 0.12 -0.04 1.64 1.86 1zsqA1 LEU 208 HG -0.23 -0.10 -0.03 -0.04 1.64 1.24 1zsqA1 LEU 208 HD13 -0.12 0.03 -0.34 -0.04 0.93 0.46 1zsqA1 LEU 208 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.82 1zsqA1 TYR 209 H 0.24 0.14 -0.12 -0.55 8.29 7.99 1zsqA1 TYR 209 HA 0.04 0.13 0.80 -0.75 4.56 4.78 1zsqA1 TYR 209 HB2 0.05 -0.03 -0.01 -0.04 3.06 3.03 1zsqA1 TYR 209 HB3 0.10 0.02 0.08 -0.04 2.98 3.14 1zsqA1 TYR 209 HD2 0.07 0.01 -0.07 -0.04 7.15 7.12 1zsqA1 TYR 209 HE2 0.01 0.03 -0.09 -0.04 6.85 6.76 1zsqA1 ASP 210 H -0.17 0.21 0.05 -0.55 8.40 7.95 1zsqA1 ASP 210 HA -0.28 0.23 0.80 -0.75 4.63 4.63 1zsqA1 ASP 210 HB2 -0.06 0.18 -0.11 -0.04 2.71 2.68 1zsqA1 ASP 210 HB3 -0.08 -0.03 0.14 -0.04 2.70 2.69 1zsqA1 PRO 211 HA -0.45 0.09 0.36 -0.51 4.44 3.94 1zsqA1 PRO 211 HB2 -0.06 -0.04 0.10 -0.04 2.28 2.24 1zsqA1 PRO 211 HB3 -0.05 0.12 0.05 -0.04 2.02 2.10 1zsqA1 PRO 211 HG2 -0.09 0.04 0.08 -0.04 2.03 2.03 1zsqA1 PRO 211 HG3 -0.33 0.09 0.05 -0.04 2.03 1.79 1zsqA1 PRO 211 HD2 -0.22 0.10 0.17 -0.04 3.68 3.68 1zsqA1 PRO 211 HD3 -0.61 0.30 0.01 -0.04 3.65 3.31 1zsqA1 LEU 212 H -0.07 0.14 -0.11 -0.55 8.37 7.79 1zsqA1 LEU 212 HA 0.18 0.10 0.36 -0.75 4.35 4.23 1zsqA1 LEU 212 HB2 0.03 -0.01 0.08 -0.04 1.64 1.71 1zsqA1 LEU 212 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.60 1zsqA1 LEU 212 HG 0.05 0.05 -0.09 -0.04 1.64 1.60 1zsqA1 LEU 212 HD13 0.09 0.01 0.02 -0.04 0.93 1.00 1zsqA1 LEU 212 HD23 0.02 0.00 -0.03 -0.04 0.89 0.85 1zsqA1 LEU 213 H -0.07 0.11 -0.29 -0.55 8.37 7.57 1zsqA1 LEU 213 HA -0.01 0.08 0.49 -0.75 4.35 4.15 1zsqA1 LEU 213 HB2 -0.04 -0.07 0.09 -0.04 1.64 1.59 1zsqA1 LEU 213 HB3 -0.04 0.09 0.07 -0.04 1.64 1.72 1zsqA1 LEU 213 HG -0.01 0.00 0.06 -0.04 1.64 1.64 1zsqA1 LEU 213 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 1zsqA1 LEU 213 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 1zsqA1 GLU 214 H -0.11 0.48 -0.07 -0.55 8.60 8.35 1zsqA1 GLU 214 HA -0.03 0.03 0.47 -0.75 4.29 4.00 1zsqA1 GLU 214 HB2 0.17 -0.08 0.04 -0.04 2.09 2.18 1zsqA1 GLU 214 HB3 -0.13 0.10 0.14 -0.04 1.99 2.05 1zsqA1 GLU 214 HG2 0.16 -0.02 -0.07 -0.04 2.34 2.37 1zsqA1 GLU 214 HG3 -0.05 0.06 -0.34 -0.04 2.34 1.97 1zsqA1 TYR 215 H -0.15 0.55 -0.08 -0.55 8.29 8.05 1zsqA1 TYR 215 HA 0.00 0.01 0.32 -0.75 4.56 4.14 1zsqA1 TYR 215 HB2 0.02 0.10 0.07 -0.04 3.06 3.21 1zsqA1 TYR 215 HB3 0.01 -0.01 -0.19 -0.04 2.98 2.75 1zsqA1 TYR 215 HD2 0.03 -0.04 -0.19 -0.04 7.15 6.92 1zsqA1 TYR 215 HE2 0.09 0.03 -0.19 -0.04 6.85 6.74 1zsqA1 ARG 216 H 0.07 0.38 -0.21 -0.55 8.46 8.15 1zsqA1 ARG 216 HA 0.03 0.18 0.45 -0.75 4.34 4.24 1zsqA1 ARG 216 HB2 0.00 0.06 0.22 -0.04 1.90 2.14 1zsqA1 ARG 216 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.68 1zsqA1 ARG 216 HG2 0.04 0.14 0.11 -0.04 1.67 1.92 1zsqA1 ARG 216 HG3 0.02 -0.09 0.01 -0.04 1.67 1.57 1zsqA1 ARG 216 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1zsqA1 ARG 216 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1zsqA1 ARG 217 H -0.04 0.45 -0.25 -0.55 8.46 8.07 1zsqA1 ARG 217 HA -0.10 -0.02 0.41 -0.75 4.34 3.88 1zsqA1 ARG 217 HB2 -0.17 -0.00 0.18 -0.04 1.90 1.87 1zsqA1 ARG 217 HB3 -0.16 0.24 0.17 -0.04 1.80 2.01 1zsqA1 ARG 217 HG2 -0.26 0.02 -0.05 -0.04 1.67 1.34 1zsqA1 ARG 217 HG3 -0.26 -0.05 0.08 -0.04 1.67 1.40 1zsqA1 ARG 217 HD2 -1.10 -0.08 0.01 -0.04 3.22 2.01 1zsqA1 ARG 217 HD3 -0.74 -0.03 0.02 -0.04 3.22 2.43 1zsqA1 GLN 218 H -0.03 0.31 -0.47 -0.55 8.47 7.74 1zsqA1 GLN 218 HA -0.17 0.09 0.65 -0.75 4.36 4.17 1zsqA1 GLN 218 HB2 -0.01 0.08 0.07 -0.04 2.15 2.26 1zsqA1 GLN 218 HB3 -0.23 -0.08 0.08 -0.04 2.02 1.74 1zsqA1 GLN 218 HG2 -0.17 -0.01 0.01 -0.04 2.40 2.18 1zsqA1 GLN 218 HG3 -0.00 0.11 -0.03 -0.04 2.39 2.42 1zsqA1 GLN 218 HE21 0.33 0.31 0.06 -0.04 6.97 7.63 1zsqA1 GLN 218 HE22 0.27 -0.04 -0.07 -0.04 7.69 7.81 1zsqA1 GLY 219 H -0.04 0.50 -0.37 -0.55 8.43 7.97 1zsqA1 GLY 219 HA2 -0.03 0.02 0.23 -0.51 4.01 3.72 1zsqA1 GLY 219 HA3 -0.06 0.05 0.47 -0.51 4.01 3.97 1zsqA1 ILE 220 H 0.01 0.52 0.01 -0.55 8.25 8.24 1zsqA1 ILE 220 HA 0.01 0.16 0.78 -0.75 4.18 4.38 1zsqA1 ILE 220 HB 0.06 -0.02 -0.12 -0.04 1.89 1.77 1zsqA1 ILE 220 HG12 -0.10 0.12 -0.69 -0.04 1.49 0.78 1zsqA1 ILE 220 HG13 -0.16 -0.07 -0.25 -0.04 1.21 0.69 1zsqA1 ILE 220 HG23 -0.13 -0.03 -0.27 -0.04 0.93 0.47 1zsqA1 ILE 220 HD13 -0.10 0.00 -0.20 -0.04 0.88 0.54 1zsqA1 PRO 221 HA 0.05 0.12 0.34 -0.51 4.44 4.45 1zsqA1 PRO 221 HB2 0.04 0.09 0.20 -0.04 2.28 2.57 1zsqA1 PRO 221 HB3 0.02 -0.14 0.10 -0.04 2.02 1.96 1zsqA1 PRO 221 HG2 0.03 0.05 0.06 -0.04 2.03 2.12 1zsqA1 PRO 221 HG3 0.03 -0.04 0.10 -0.04 2.03 2.07 1zsqA1 PRO 221 HD2 0.04 0.07 0.18 -0.04 3.68 3.92 1zsqA1 PRO 221 HD3 0.04 -0.02 0.22 -0.04 3.65 3.85 1zsqA1 ASN 222 H 0.10 0.60 0.26 -0.55 8.53 8.94 1zsqA1 ASN 222 HA 0.03 0.15 0.62 -0.75 4.76 4.80 1zsqA1 ASN 222 HB2 0.04 -0.05 0.25 -0.04 2.88 3.08 1zsqA1 ASN 222 HB3 0.05 0.40 -0.04 -0.04 2.79 3.16 1zsqA1 ASN 222 HD21 0.14 -0.03 0.00 -0.04 7.03 7.09 1zsqA1 ASN 222 HD22 0.04 0.28 0.09 -0.04 7.74 8.12 1zsqA1 GLU 223 H 0.03 0.18 0.19 -0.55 8.60 8.46 1zsqA1 GLU 223 HA -0.01 0.15 0.54 -0.75 4.29 4.22 1zsqA1 GLU 223 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 1zsqA1 GLU 223 HB3 -0.02 0.03 0.06 -0.04 1.99 2.03 1zsqA1 GLU 223 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.30 1zsqA1 GLU 223 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1zsqA1 SER 224 H 0.05 0.04 0.05 -0.55 8.46 8.04 1zsqA1 SER 224 HA -0.20 0.17 0.75 -0.75 4.49 4.46 1zsqA1 SER 224 HB2 0.15 0.01 0.05 -0.04 3.95 4.12 1zsqA1 SER 224 HB3 -0.30 0.02 0.08 -0.04 3.93 3.69 1zsqA1 TRP 225 H 0.16 0.03 -0.15 -0.55 7.97 7.47 1zsqA1 TRP 225 HA -0.04 0.19 1.07 -0.75 4.62 5.09 1zsqA1 TRP 225 HB2 -0.06 -0.05 -0.02 -0.04 3.23 3.07 1zsqA1 TRP 225 HB3 -0.06 0.06 -0.16 -0.04 3.23 3.02 1zsqA1 TRP 225 HD1 -0.04 -0.05 -0.16 -0.04 7.22 6.93 1zsqA1 TRP 225 HE1 -0.02 0.12 -0.12 -0.04 10.20 10.14 1zsqA1 TRP 225 HE3 -0.02 0.03 -0.56 -0.04 7.59 7.01 1zsqA1 TRP 225 HZ2 0.00 0.08 -0.05 -0.04 7.44 7.44 1zsqA1 TRP 225 HZ3 0.03 0.02 -0.14 -0.04 7.13 7.00 1zsqA1 TRP 225 HH2 0.00 -0.02 -0.12 -0.04 7.19 7.01 1zsqA1 ARG 226 H 0.10 0.58 0.16 -0.55 8.46 8.75 1zsqA1 ARG 226 HA 0.06 0.15 0.93 -0.75 4.34 4.73 1zsqA1 ARG 226 HB2 0.03 -0.00 0.06 -0.04 1.90 1.94 1zsqA1 ARG 226 HB3 0.01 0.02 -0.05 -0.04 1.80 1.74 1zsqA1 ARG 226 HG2 0.04 0.08 -0.20 -0.04 1.67 1.55 1zsqA1 ARG 226 HG3 0.05 -0.08 -0.50 -0.04 1.67 1.10 1zsqA1 ARG 226 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.07 1zsqA1 ARG 226 HD3 -0.01 0.17 0.01 -0.04 3.22 3.35 1zsqA1 ILE 227 H 0.03 0.18 0.17 -0.55 8.25 8.08 1zsqA1 ILE 227 HA 0.00 0.26 0.92 -0.75 4.18 4.61 1zsqA1 ILE 227 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 1zsqA1 ILE 227 HG12 -0.15 0.03 -0.20 -0.04 1.49 1.13 1zsqA1 ILE 227 HG13 -0.02 -0.05 -0.13 -0.04 1.21 0.98 1zsqA1 ILE 227 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.72 1zsqA1 ILE 227 HD13 0.08 0.01 -0.10 -0.04 0.88 0.84 1zsqA1 THR 228 H 0.06 0.77 0.38 -0.55 8.28 8.94 1zsqA1 THR 228 HA 0.04 0.17 0.95 -0.75 4.39 4.80 1zsqA1 THR 228 HB 0.07 0.11 -0.00 -0.04 4.32 4.46 1zsqA1 THR 228 HG23 0.10 0.06 -0.00 -0.04 1.22 1.33 1zsqA1 LYS 229 H 0.03 0.19 0.18 -0.55 8.42 8.26 1zsqA1 LYS 229 HA 0.02 0.27 0.87 -0.75 4.32 4.72 1zsqA1 LYS 229 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1zsqA1 LYS 229 HB3 -0.00 -0.00 0.19 -0.04 1.79 1.93 1zsqA1 LYS 229 HG2 0.02 0.04 -0.09 -0.04 1.46 1.39 1zsqA1 LYS 229 HG3 0.02 0.05 -0.09 -0.04 1.46 1.40 1zsqA1 LYS 229 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1zsqA1 LYS 229 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1zsqA1 LYS 229 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 1zsqA1 LYS 229 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 1zsqA1 ILE 230 H 0.03 0.08 -0.14 -0.55 8.25 7.67 1zsqA1 ILE 230 HA 0.01 0.08 0.35 -0.75 4.18 3.87 1zsqA1 ILE 230 HB 0.03 -0.05 0.11 -0.04 1.89 1.95 1zsqA1 ILE 230 HG12 0.02 -0.02 -0.07 -0.04 1.49 1.38 1zsqA1 ILE 230 HG13 0.02 0.00 0.07 -0.04 1.21 1.25 1zsqA1 ILE 230 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 1zsqA1 ILE 230 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 1zsqA1 ASN 231 H 0.02 0.24 -0.44 -0.55 8.53 7.80 1zsqA1 ASN 231 HA -0.00 -0.09 0.83 -0.75 4.76 4.74 1zsqA1 ASN 231 HB2 0.09 -0.06 -0.06 -0.04 2.88 2.80 1zsqA1 ASN 231 HB3 0.05 0.37 0.02 -0.04 2.79 3.19 1zsqA1 ASN 231 HD21 0.33 0.41 0.04 -0.04 7.03 7.77 1zsqA1 ASN 231 HD22 0.24 0.58 -0.17 -0.04 7.74 8.35 1zsqA1 GLU 232 H -0.05 0.58 -0.25 -0.55 8.60 8.34 1zsqA1 GLU 232 HA -0.17 0.03 0.39 -0.75 4.29 3.79 1zsqA1 GLU 232 HB2 -0.05 0.13 0.16 -0.04 2.09 2.29 1zsqA1 GLU 232 HB3 -0.07 -0.02 0.01 -0.04 1.99 1.86 1zsqA1 GLU 232 HG2 -0.05 -0.03 0.06 -0.04 2.34 2.29 1zsqA1 GLU 232 HG3 -0.02 -0.04 0.20 -0.04 2.34 2.44 1zsqA1 ARG 233 H -0.13 0.00 -0.53 -0.55 8.46 7.26 1zsqA1 ARG 233 HA -0.25 0.28 0.86 -0.75 4.34 4.48 1zsqA1 ARG 233 HB2 -0.03 -0.05 0.00 -0.04 1.90 1.78 1zsqA1 ARG 233 HB3 0.00 0.02 0.16 -0.04 1.80 1.94 1zsqA1 ARG 233 HG2 -0.06 0.15 0.02 -0.04 1.67 1.74 1zsqA1 ARG 233 HG3 -0.05 -0.06 -0.28 -0.04 1.67 1.23 1zsqA1 ARG 233 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1zsqA1 ARG 233 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 1zsqA1 TYR 234 H -0.42 0.70 -0.26 -0.55 8.29 7.76 1zsqA1 TYR 234 HA 0.06 0.09 0.20 -0.75 4.56 4.15 1zsqA1 TYR 234 HB2 0.04 0.10 -0.13 -0.04 3.06 3.02 1zsqA1 TYR 234 HB3 0.06 -0.05 0.09 -0.04 2.98 3.04 1zsqA1 TYR 234 HD2 0.05 0.12 -0.14 -0.04 7.15 7.14 1zsqA1 TYR 234 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.77 1zsqA1 GLU 235 H 0.03 -0.03 -0.38 -0.55 8.60 7.67 1zsqA1 GLU 235 HA 0.06 0.15 0.44 -0.75 4.29 4.19 1zsqA1 GLU 235 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10 1zsqA1 GLU 235 HB3 0.02 0.01 -0.09 -0.04 1.99 1.90 1zsqA1 GLU 235 HG2 0.03 -0.00 0.00 -0.04 2.34 2.33 1zsqA1 GLU 235 HG3 0.04 0.11 -0.06 -0.04 2.34 2.39 1zsqA1 LEU 236 H 0.05 0.00 -0.11 -0.55 8.37 7.77 1zsqA1 LEU 236 HA 0.01 0.07 0.36 -0.75 4.35 4.04 1zsqA1 LEU 236 HB2 0.03 -0.05 -0.10 -0.04 1.64 1.48 1zsqA1 LEU 236 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.59 1zsqA1 LEU 236 HG -0.02 0.16 -0.24 -0.04 1.64 1.50 1zsqA1 LEU 236 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.77 1zsqA1 LEU 236 HD23 0.06 -0.02 -0.13 -0.04 0.89 0.76 1zsqA1 CYS 237 H 0.09 0.06 -0.26 -0.55 8.50 7.84 1zsqA1 CYS 237 HA -0.01 0.18 0.64 -0.75 4.58 4.65 1zsqA1 CYS 237 HB2 -0.23 0.36 -0.15 -0.04 2.97 2.92 1zsqA1 CYS 237 HB3 -0.11 -0.08 0.03 -0.04 2.97 2.78 1zsqA1 ASP 238 H 0.08 0.23 0.05 -0.55 8.40 8.21 1zsqA1 ASP 238 HA 0.18 0.13 0.50 -0.75 4.63 4.68 1zsqA1 ASP 238 HB2 0.03 -0.08 0.17 -0.04 2.71 2.78 1zsqA1 ASP 238 HB3 0.10 0.19 0.14 -0.04 2.70 3.08 1zsqA1 THR 239 H 0.17 0.12 -0.41 -0.55 8.28 7.61 1zsqA1 THR 239 HA 0.13 0.07 0.88 -0.75 4.39 4.72 1zsqA1 THR 239 HB 0.44 0.10 0.17 -0.04 4.32 4.99 1zsqA1 THR 239 HG23 0.31 -0.04 -0.07 -0.04 1.22 1.38 1zsqA1 TYR 240 H 0.32 0.20 -0.21 -0.55 8.29 8.04 1zsqA1 TYR 240 HA 0.02 0.24 0.81 -0.75 4.56 4.88 1zsqA1 TYR 240 HB2 0.12 0.02 0.10 -0.04 3.06 3.25 1zsqA1 TYR 240 HB3 0.06 0.11 0.01 -0.04 2.98 3.13 1zsqA1 TYR 240 HD2 0.16 -0.04 -0.23 -0.04 7.15 7.01 1zsqA1 TYR 240 HE2 0.20 0.04 -0.08 -0.04 6.85 6.98 1zsqA1 PRO 241 HA 0.16 0.08 0.70 -0.51 4.44 4.87 1zsqA1 PRO 241 HB2 0.02 -0.18 0.13 -0.04 2.28 2.20 1zsqA1 PRO 241 HB3 -0.12 0.03 0.13 -0.04 2.02 2.01 1zsqA1 PRO 241 HG2 -0.17 0.15 -0.09 -0.04 2.03 1.88 1zsqA1 PRO 241 HG3 -0.59 0.01 0.02 -0.04 2.03 1.43 1zsqA1 PRO 241 HD2 -0.90 0.02 0.12 -0.04 3.68 2.88 1zsqA1 PRO 241 HD3 -1.30 0.16 -0.02 -0.04 3.65 2.45 1zsqA1 ALA 242 H 0.17 0.05 0.15 -0.55 8.40 8.22 1zsqA1 ALA 242 HA -0.17 0.27 0.25 -0.75 4.34 3.94 1zsqA1 ALA 242 HB3 -0.08 -0.02 0.09 -0.04 1.41 1.35 1zsqA1 LEU 243 H 0.07 0.04 -0.06 -0.55 8.37 7.87 1zsqA1 LEU 243 HA 0.06 0.19 0.85 -0.75 4.35 4.70 1zsqA1 LEU 243 HB2 0.15 -0.05 0.04 -0.04 1.64 1.74 1zsqA1 LEU 243 HB3 0.15 0.05 -0.09 -0.04 1.64 1.71 1zsqA1 LEU 243 HG 0.04 -0.06 -0.09 -0.04 1.64 1.49 1zsqA1 LEU 243 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1zsqA1 LEU 243 HD23 0.04 0.03 -0.09 -0.04 0.89 0.83 1zsqA1 LEU 244 H 0.09 0.42 0.25 -0.55 8.37 8.58 1zsqA1 LEU 244 HA 0.16 0.23 0.88 -0.75 4.35 4.87 1zsqA1 LEU 244 HB2 0.14 -0.13 -0.01 -0.04 1.64 1.60 1zsqA1 LEU 244 HB3 0.21 0.06 -0.07 -0.04 1.64 1.81 1zsqA1 LEU 244 HG 0.14 0.01 -0.52 -0.04 1.64 1.24 1zsqA1 LEU 244 HD13 0.24 -0.03 -0.13 -0.04 0.93 0.97 1zsqA1 LEU 244 HD23 0.19 0.07 -0.11 -0.04 0.89 1.00 1zsqA1 VAL 245 H 0.10 0.25 0.15 -0.55 8.24 8.19 1zsqA1 VAL 245 HA 0.03 0.30 1.02 -0.75 4.13 4.72 1zsqA1 VAL 245 HB -0.17 -0.02 0.13 -0.04 2.12 2.02 1zsqA1 VAL 245 HG13 0.02 0.01 -0.26 -0.04 0.97 0.70 1zsqA1 VAL 245 HG23 -0.92 -0.00 -0.22 -0.04 0.95 -0.23 1zsqA1 VAL 246 H 0.22 0.54 0.28 -0.55 8.24 8.73 1zsqA1 VAL 246 HA 0.53 0.18 0.83 -0.75 4.13 4.91 1zsqA1 VAL 246 HB 0.33 0.05 0.09 -0.04 2.12 2.56 1zsqA1 VAL 246 HG13 0.30 -0.01 -0.26 -0.04 0.97 0.96 1zsqA1 VAL 246 HG23 0.13 0.02 -0.16 -0.04 0.95 0.90 1zsqA1 PRO 247 HA -1.07 0.25 0.58 -0.51 4.44 3.70 1zsqA1 PRO 247 HB2 -0.40 -0.10 0.04 -0.04 2.28 1.77 1zsqA1 PRO 247 HB3 -0.63 0.16 -0.00 -0.04 2.02 1.51 1zsqA1 PRO 247 HG2 -0.80 0.07 -0.02 -0.04 2.03 1.25 1zsqA1 PRO 247 HG3 -0.90 0.09 -0.04 -0.04 2.03 1.13 1zsqA1 PRO 247 HD2 -0.31 0.06 0.16 -0.04 3.68 3.55 1zsqA1 PRO 247 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 1zsqA1 ALA 248 H -0.40 0.90 0.22 -0.55 8.40 8.56 1zsqA1 ALA 248 HA -0.07 -0.03 0.25 -0.75 4.34 3.73 1zsqA1 ALA 248 HB3 -0.11 -0.02 -0.23 -0.04 1.41 1.02 1zsqA1 ASN 249 H -0.20 0.09 -0.39 -0.55 8.53 7.49 1zsqA1 ASN 249 HA -0.07 0.18 0.69 -0.75 4.76 4.81 1zsqA1 ASN 249 HB2 -0.07 -0.04 0.13 -0.04 2.88 2.86 1zsqA1 ASN 249 HB3 -0.10 0.02 0.01 -0.04 2.79 2.68 1zsqA1 ASN 249 HD21 -0.12 0.01 -0.05 -0.04 7.03 6.83 1zsqA1 ASN 249 HD22 -0.08 -0.02 -0.03 -0.04 7.74 7.57 1zsqA1 ILE 250 H -0.08 0.65 -0.34 -0.55 8.25 7.92 1zsqA1 ILE 250 HA -0.01 0.17 0.92 -0.75 4.18 4.52 1zsqA1 ILE 250 HB 0.04 0.07 0.08 -0.04 1.89 2.04 1zsqA1 ILE 250 HG12 -0.19 -0.06 -0.16 -0.04 1.49 1.04 1zsqA1 ILE 250 HG13 -0.25 -0.00 -0.01 -0.04 1.21 0.90 1zsqA1 ILE 250 HG23 0.22 -0.01 -0.16 -0.04 0.93 0.94 1zsqA1 ILE 250 HD13 -0.03 0.03 -0.14 -0.04 0.88 0.71 1zsqA1 PRO 251 HA 0.02 0.14 0.53 -0.51 4.44 4.62 1zsqA1 PRO 251 HB2 0.01 -0.11 0.04 -0.04 2.28 2.18 1zsqA1 PRO 251 HB3 0.01 0.14 0.06 -0.04 2.02 2.19 1zsqA1 PRO 251 HG2 0.02 -0.21 0.06 -0.04 2.03 1.86 1zsqA1 PRO 251 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1zsqA1 PRO 251 HD2 0.02 0.08 0.26 -0.04 3.68 3.99 1zsqA1 PRO 251 HD3 -0.00 0.35 0.12 -0.04 3.65 4.08 1zsqA1 ASP 252 H 0.03 0.21 0.16 -0.55 8.40 8.25 1zsqA1 ASP 252 HA 0.05 0.11 0.35 -0.75 4.63 4.38 1zsqA1 ASP 252 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 1zsqA1 ASP 252 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 1zsqA1 GLU 253 H 0.02 0.14 -0.12 -0.55 8.60 8.09 1zsqA1 GLU 253 HA 0.01 0.09 0.37 -0.75 4.29 4.01 1zsqA1 GLU 253 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 1zsqA1 GLU 253 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 1zsqA1 GLU 253 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1zsqA1 GLU 253 HG3 0.01 0.01 -0.16 -0.04 2.34 2.15 1zsqA1 GLU 254 H 0.03 0.30 -0.51 -0.55 8.60 7.87 1zsqA1 GLU 254 HA 0.02 0.04 0.56 -0.75 4.29 4.15 1zsqA1 GLU 254 HB2 0.05 0.29 0.12 -0.04 2.09 2.51 1zsqA1 GLU 254 HB3 0.06 -0.01 -0.01 -0.04 1.99 2.00 1zsqA1 GLU 254 HG2 0.01 -0.08 -0.06 -0.04 2.34 2.17 1zsqA1 GLU 254 HG3 0.02 0.07 0.03 -0.04 2.34 2.42 1zsqA1 LEU 255 H 0.05 0.30 -0.07 -0.55 8.37 8.10 1zsqA1 LEU 255 HA -0.02 0.03 0.32 -0.75 4.35 3.93 1zsqA1 LEU 255 HB2 0.04 0.11 0.15 -0.04 1.64 1.89 1zsqA1 LEU 255 HB3 0.03 0.00 -0.01 -0.04 1.64 1.61 1zsqA1 LEU 255 HG 0.09 0.07 -0.19 -0.04 1.64 1.57 1zsqA1 LEU 255 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.91 1zsqA1 LEU 255 HD23 0.19 0.01 -0.08 -0.04 0.89 0.98 1zsqA1 LYS 256 H 0.01 0.43 -0.36 -0.55 8.42 7.95 1zsqA1 LYS 256 HA -0.00 0.06 0.33 -0.75 4.32 3.95 1zsqA1 LYS 256 HB2 0.01 0.20 0.08 -0.04 1.87 2.12 1zsqA1 LYS 256 HB3 0.01 -0.00 0.00 -0.04 1.79 1.75 1zsqA1 LYS 256 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 1zsqA1 LYS 256 HG3 0.01 0.09 -0.02 -0.04 1.46 1.50 1zsqA1 LYS 256 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1zsqA1 LYS 256 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1zsqA1 LYS 256 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1zsqA1 LYS 256 HE3 0.01 -0.08 -0.11 -0.04 2.99 2.77 1zsqA1 ARG 257 H 0.00 0.32 -0.31 -0.55 8.46 7.92 1zsqA1 ARG 257 HA 0.01 0.11 0.59 -0.75 4.34 4.29 1zsqA1 ARG 257 HB2 -0.00 0.06 0.15 -0.04 1.90 2.07 1zsqA1 ARG 257 HB3 -0.01 -0.09 0.05 -0.04 1.80 1.70 1zsqA1 ARG 257 HG2 0.00 0.00 -0.02 -0.04 1.67 1.61 1zsqA1 ARG 257 HG3 0.00 0.12 0.11 -0.04 1.67 1.86 1zsqA1 ARG 257 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1zsqA1 ARG 257 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.14 1zsqA1 VAL 258 H -0.02 0.55 -0.05 -0.55 8.24 8.16 1zsqA1 VAL 258 HA 0.02 -0.10 0.35 -0.75 4.13 3.64 1zsqA1 VAL 258 HB -0.17 0.17 0.12 -0.04 2.12 2.20 1zsqA1 VAL 258 HG13 -0.23 -0.01 -0.10 -0.04 0.97 0.60 1zsqA1 VAL 258 HG23 -0.07 -0.01 -0.17 -0.04 0.95 0.65 1zsqA1 ALA 259 H -0.03 0.54 -0.29 -0.55 8.40 8.07 1zsqA1 ALA 259 HA -0.07 -0.02 0.29 -0.75 4.34 3.79 1zsqA1 ALA 259 HB3 -0.04 0.06 0.10 -0.04 1.41 1.49 1zsqA1 SER 260 H 0.02 0.32 -0.39 -0.55 8.46 7.86 1zsqA1 SER 260 HA 0.00 0.11 0.61 -0.75 4.49 4.45 1zsqA1 SER 260 HB2 0.03 -0.06 0.12 -0.04 3.95 4.00 1zsqA1 SER 260 HB3 0.01 0.00 0.11 -0.04 3.93 4.02 1zsqA1 PHE 261 H 0.14 0.35 -0.31 -0.55 8.34 7.96 1zsqA1 PHE 261 HA -0.03 0.17 0.74 -0.75 4.62 4.75 1zsqA1 PHE 261 HB2 -0.01 -0.05 0.04 -0.04 3.15 3.08 1zsqA1 PHE 261 HB3 -0.02 0.08 0.08 -0.04 3.06 3.16 1zsqA1 PHE 261 HD2 0.01 0.07 -0.10 -0.04 7.28 7.22 1zsqA1 PHE 261 HE2 0.07 0.10 -0.26 -0.04 7.38 7.25 1zsqA1 PHE 261 HZ 0.06 0.16 -0.16 -0.04 7.32 7.33 1zsqA1 ARG 262 H -0.00 0.33 -0.11 -0.55 8.46 8.13 1zsqA1 ARG 262 HA -0.23 0.14 0.67 -0.75 4.34 4.17 1zsqA1 ARG 262 HB2 -0.09 -0.03 -0.24 -0.04 1.90 1.50 1zsqA1 ARG 262 HB3 -0.12 0.09 -0.35 -0.04 1.80 1.38 1zsqA1 ARG 262 HG2 0.05 -0.06 -0.14 -0.04 1.67 1.48 1zsqA1 ARG 262 HG3 -0.04 -0.06 -0.16 -0.04 1.67 1.37 1zsqA1 ARG 262 HD2 -0.09 0.17 -0.17 -0.04 3.22 3.09 1zsqA1 ARG 262 HD3 -0.15 0.03 -0.34 -0.04 3.22 2.72 1zsqA1 SER 263 H -0.22 0.68 0.12 -0.55 8.46 8.50 1zsqA1 SER 263 HA -0.15 0.02 0.32 -0.75 4.49 3.93 1zsqA1 SER 263 HB2 -0.19 0.10 0.13 -0.04 3.95 3.95 1zsqA1 SER 263 HB3 -0.22 -0.07 0.19 -0.04 3.93 3.79 1zsqA1 ARG 264 H -0.11 0.15 0.20 -0.55 8.46 8.15 1zsqA1 ARG 264 HA -0.06 0.02 0.37 -0.75 4.34 3.92 1zsqA1 ARG 264 HB2 -0.21 0.19 -0.03 -0.04 1.90 1.80 1zsqA1 ARG 264 HB3 -0.05 -0.03 0.21 -0.04 1.80 1.89 1zsqA1 ARG 264 HG2 -0.04 0.02 0.05 -0.04 1.67 1.66 1zsqA1 ARG 264 HG3 -0.16 -0.09 -0.11 -0.04 1.67 1.27 1zsqA1 ARG 264 HD2 -0.71 0.04 -0.03 -0.04 3.22 2.49 1zsqA1 ARG 264 HD3 -0.18 0.02 0.01 -0.04 3.22 3.03 1zsqA1 GLY 265 H -0.11 0.55 -0.31 -0.55 8.43 8.01 1zsqA1 GLY 265 HA2 -0.11 0.29 0.38 -0.51 4.01 4.07 1zsqA1 GLY 265 HA3 -0.11 0.08 0.44 -0.51 4.01 3.91 1zsqA1 ARG 266 H -0.21 0.47 -0.55 -0.55 8.46 7.62 1zsqA1 ARG 266 HA -1.12 0.09 0.53 -0.75 4.34 3.07 1zsqA1 ARG 266 HB2 -0.13 -0.01 0.11 -0.04 1.90 1.83 1zsqA1 ARG 266 HB3 0.16 0.00 0.02 -0.04 1.80 1.95 1zsqA1 ARG 266 HG2 -0.04 -0.02 -0.11 -0.04 1.67 1.46 1zsqA1 ARG 266 HG3 -0.16 0.09 -0.14 -0.04 1.67 1.41 1zsqA1 ARG 266 HD2 -0.05 -0.11 -0.03 -0.04 3.22 2.99 1zsqA1 ARG 266 HD3 -0.31 0.05 0.03 -0.04 3.22 2.96 1zsqA1 ILE 267 H -0.27 0.38 -0.05 -0.55 8.25 7.76 1zsqA1 ILE 267 HA -0.05 0.02 0.26 -0.75 4.18 3.66 1zsqA1 ILE 267 HB -0.22 0.00 -0.00 -0.04 1.89 1.63 1zsqA1 ILE 267 HG12 -0.03 0.05 -0.03 -0.04 1.49 1.44 1zsqA1 ILE 267 HG13 0.13 0.06 -0.40 -0.04 1.21 0.96 1zsqA1 ILE 267 HG23 -0.11 0.06 -0.26 -0.04 0.93 0.58 1zsqA1 ILE 267 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 1zsqA1 PRO 268 HA 0.22 0.36 0.45 -0.51 4.44 4.95 1zsqA1 PRO 268 HB2 0.57 -0.02 0.01 -0.04 2.28 2.80 1zsqA1 PRO 268 HB3 0.28 -0.02 -0.08 -0.04 2.02 2.16 1zsqA1 PRO 268 HG2 0.22 -0.02 -0.03 -0.04 2.03 2.15 1zsqA1 PRO 268 HG3 0.13 0.05 -0.09 -0.04 2.03 2.09 1zsqA1 PRO 268 HD2 -0.28 0.04 0.12 -0.04 3.68 3.51 1zsqA1 PRO 268 HD3 -0.03 0.09 0.10 -0.04 3.65 3.78 1zsqA1 VAL 269 H 0.24 0.38 0.43 -0.55 8.24 8.74 1zsqA1 VAL 269 HA 0.37 0.19 0.83 -0.75 4.13 4.77 1zsqA1 VAL 269 HB 0.29 -0.10 0.14 -0.04 2.12 2.41 1zsqA1 VAL 269 HG13 0.38 0.01 -0.33 -0.04 0.97 0.99 1zsqA1 VAL 269 HG23 0.34 0.05 -0.03 -0.04 0.95 1.27 1zsqA1 LEU 270 H 0.13 0.57 0.27 -0.55 8.37 8.80 1zsqA1 LEU 270 HA -0.12 0.05 0.55 -0.75 4.35 4.08 1zsqA1 LEU 270 HB2 -0.70 0.01 -0.04 -0.04 1.64 0.88 1zsqA1 LEU 270 HB3 -0.22 -0.06 0.03 -0.04 1.64 1.34 1zsqA1 LEU 270 HG -0.20 0.01 -0.47 -0.04 1.64 0.94 1zsqA1 LEU 270 HD13 -0.75 0.05 -0.18 -0.04 0.93 0.01 1zsqA1 LEU 270 HD23 -0.68 -0.01 -0.26 -0.04 0.89 -0.10 1zsqA1 SER 271 H -0.03 0.66 0.51 -0.55 8.46 9.06 1zsqA1 SER 271 HA 0.08 0.13 0.86 -0.75 4.49 4.81 1zsqA1 SER 271 HB2 0.00 0.13 0.08 -0.04 3.95 4.12 1zsqA1 SER 271 HB3 -0.01 -0.07 -0.05 -0.04 3.93 3.76 1zsqA1 TRP 272 H 0.11 0.40 0.37 -0.55 7.97 8.31 1zsqA1 TRP 272 HA 0.03 0.15 0.66 -0.75 4.62 4.71 1zsqA1 TRP 272 HB2 0.05 0.03 -0.30 -0.04 3.23 2.96 1zsqA1 TRP 272 HB3 0.01 -0.07 -0.02 -0.04 3.23 3.11 1zsqA1 TRP 272 HD1 0.31 0.02 0.04 -0.04 7.22 7.55 1zsqA1 TRP 272 HE1 0.01 -0.06 0.01 -0.04 10.20 10.12 1zsqA1 TRP 272 HE3 0.03 -0.08 -0.36 -0.04 7.59 7.14 1zsqA1 TRP 272 HZ2 -0.11 -0.00 -0.05 -0.04 7.44 7.24 1zsqA1 TRP 272 HZ3 0.12 -0.02 -0.17 -0.04 7.13 7.01 1zsqA1 TRP 272 HH2 -0.27 -0.01 -0.03 -0.04 7.19 6.84 1zsqA1 ILE 273 H -0.96 0.29 0.12 -0.55 8.25 7.15 1zsqA1 ILE 273 HA -0.28 0.20 0.95 -0.75 4.18 4.30 1zsqA1 ILE 273 HB -0.49 -0.08 -0.19 -0.04 1.89 1.09 1zsqA1 ILE 273 HG12 -0.22 0.17 -0.31 -0.04 1.49 1.10 1zsqA1 ILE 273 HG13 -0.15 0.07 -0.25 -0.04 1.21 0.83 1zsqA1 ILE 273 HG23 -0.40 -0.00 -0.11 -0.04 0.93 0.37 1zsqA1 ILE 273 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.58 1zsqA1 HIS 274 H -0.12 0.68 0.12 -0.55 8.41 8.53 1zsqA1 HIS 274 HA -0.72 0.14 0.53 -0.75 4.63 3.83 1zsqA1 HIS 274 HB2 0.16 0.18 0.10 -0.04 3.26 3.66 1zsqA1 HIS 274 HB3 -0.01 -0.30 0.17 -0.04 3.20 3.01 1zsqA1 HIS 274 HD2 0.34 0.04 -0.06 -0.04 6.97 7.24 1zsqA1 HIS 274 HE1 0.07 0.05 0.07 -0.04 7.75 7.90 1zsqA1 PRO 275 HA -0.15 0.19 0.44 -0.51 4.44 4.41 1zsqA1 PRO 275 HB2 -0.08 0.01 0.08 -0.04 2.28 2.24 1zsqA1 PRO 275 HB3 -0.17 0.10 0.15 -0.04 2.02 2.06 1zsqA1 PRO 275 HG2 -0.16 -0.03 0.09 -0.04 2.03 1.90 1zsqA1 PRO 275 HG3 -0.13 0.06 0.13 -0.04 2.03 2.05 1zsqA1 PRO 275 HD2 -0.80 0.03 0.27 -0.04 3.68 3.13 1zsqA1 PRO 275 HD3 -0.50 0.22 0.29 -0.04 3.65 3.62 1zsqA1 GLU 276 H 0.53 -0.05 -0.28 -0.55 8.60 8.25 1zsqA1 GLU 276 HA 0.07 0.28 1.03 -0.75 4.29 4.92 1zsqA1 GLU 276 HB2 0.14 0.01 -0.01 -0.04 2.09 2.18 1zsqA1 GLU 276 HB3 0.35 -0.05 0.12 -0.04 1.99 2.37 1zsqA1 GLU 276 HG2 0.05 0.04 -0.21 -0.04 2.34 2.17 1zsqA1 GLU 276 HG3 0.06 0.00 0.03 -0.04 2.34 2.39 1zsqA1 SER 277 H 0.15 -0.01 0.08 -0.55 8.46 8.13 1zsqA1 SER 277 HA -0.02 0.21 0.75 -0.75 4.49 4.67 1zsqA1 SER 277 HB2 -0.09 0.08 0.15 -0.04 3.95 4.04 1zsqA1 SER 277 HB3 -0.23 0.04 0.12 -0.04 3.93 3.81 1zsqA1 GLN 278 H 0.08 0.24 -0.15 -0.55 8.47 8.11 1zsqA1 GLN 278 HA 0.03 0.14 0.16 -0.75 4.36 3.93 1zsqA1 GLN 278 HB2 0.07 0.16 0.15 -0.04 2.15 2.48 1zsqA1 GLN 278 HB3 0.13 -0.06 0.10 -0.04 2.02 2.14 1zsqA1 GLN 278 HG2 0.04 0.03 -0.46 -0.04 2.40 1.97 1zsqA1 GLN 278 HG3 0.05 -0.02 -0.08 -0.04 2.39 2.30 1zsqA1 GLN 278 HE21 0.07 -0.01 -0.00 -0.04 6.97 6.99 1zsqA1 GLN 278 HE22 0.10 -0.04 -0.00 -0.04 7.69 7.70 1zsqA1 ALA 279 H 0.05 -0.07 -0.43 -0.55 8.40 7.40 1zsqA1 ALA 279 HA 0.11 0.07 0.27 -0.75 4.34 4.04 1zsqA1 ALA 279 HB3 0.09 0.06 -0.28 -0.04 1.41 1.23 1zsqA1 THR 280 H 0.15 0.10 0.25 -0.55 8.28 8.24 1zsqA1 THR 280 HA 0.05 0.26 1.17 -0.75 4.39 5.12 1zsqA1 THR 280 HB -0.19 -0.01 -0.10 -0.04 4.32 3.98 1zsqA1 THR 280 HG23 -0.28 0.06 -0.16 -0.04 1.22 0.79 1zsqA1 ILE 281 H 0.12 0.73 0.37 -0.55 8.25 8.92 1zsqA1 ILE 281 HA 0.12 0.28 0.99 -0.75 4.18 4.82 1zsqA1 ILE 281 HB 0.18 -0.11 0.24 -0.04 1.89 2.16 1zsqA1 ILE 281 HG12 0.09 0.03 -0.07 -0.04 1.49 1.50 1zsqA1 ILE 281 HG13 0.24 -0.02 -0.27 -0.04 1.21 1.11 1zsqA1 ILE 281 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1zsqA1 ILE 281 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.75 1zsqA1 THR 282 H 0.11 0.61 0.37 -0.55 8.28 8.82 1zsqA1 THR 282 HA 0.04 0.24 0.95 -0.75 4.39 4.87 1zsqA1 THR 282 HB 0.20 -0.01 -0.04 -0.04 4.32 4.43 1zsqA1 THR 282 HG23 0.18 -0.01 -0.31 -0.04 1.22 1.03 1zsqA1 ARG 283 H 0.06 0.49 0.39 -0.55 8.46 8.85 1zsqA1 ARG 283 HA 0.05 0.25 1.08 -0.75 4.34 4.97 1zsqA1 ARG 283 HB2 -0.11 0.01 0.08 -0.04 1.90 1.84 1zsqA1 ARG 283 HB3 -0.13 -0.06 -0.10 -0.04 1.80 1.46 1zsqA1 ARG 283 HG2 -0.28 0.03 -0.02 -0.04 1.67 1.36 1zsqA1 ARG 283 HG3 -0.24 0.05 -0.03 -0.04 1.67 1.41 1zsqA1 ARG 283 HD2 -0.55 -0.09 -0.06 -0.04 3.22 2.48 1zsqA1 ARG 283 HD3 -1.69 0.03 -0.04 -0.04 3.22 1.48 1zsqA1 CYS 284 H 0.09 0.46 0.39 -0.55 8.50 8.89 1zsqA1 CYS 284 HA 0.21 0.23 0.38 -0.75 4.58 4.65 1zsqA1 CYS 284 HB2 0.04 0.12 0.05 -0.04 2.97 3.13 1zsqA1 CYS 284 HB3 0.14 -0.01 -0.53 -0.04 2.97 2.53 1zsqA1 SER 285 H -0.05 0.57 0.14 -0.55 8.46 8.58 1zsqA1 SER 285 HA -0.12 -0.20 0.41 -0.75 4.49 3.83 1zsqA1 SER 285 HB2 -0.23 -0.07 0.13 -0.04 3.95 3.73 1zsqA1 SER 285 HB3 -0.19 0.21 -0.06 -0.04 3.93 3.84 1zsqA1 GLN 286 H -0.23 0.52 0.19 -0.55 8.47 8.39 1zsqA1 GLN 286 HA -0.82 0.05 0.45 -0.75 4.36 3.29 1zsqA1 GLN 286 HB2 -0.14 0.23 0.23 -0.04 2.15 2.43 1zsqA1 GLN 286 HB3 -0.13 0.08 0.39 -0.04 2.02 2.32 1zsqA1 GLN 286 HG2 -0.17 0.22 0.29 -0.04 2.40 2.69 1zsqA1 GLN 286 HG3 -0.18 0.02 -0.18 -0.04 2.39 2.00 1zsqA1 GLN 286 HE21 -0.04 -0.08 0.04 -0.04 6.97 6.85 1zsqA1 GLN 286 HE22 -0.10 0.06 0.01 -0.04 7.69 7.62 1zsqA1 PRO 287 HA -0.52 0.18 0.51 -0.51 4.44 4.11 1zsqA1 PRO 287 HB2 -0.22 0.06 -0.18 -0.04 2.28 1.90 1zsqA1 PRO 287 HB3 -0.04 0.01 -0.07 -0.04 2.02 1.88 1zsqA1 PRO 287 HG2 -0.12 -0.01 -0.33 -0.04 2.03 1.53 1zsqA1 PRO 287 HG3 -0.08 -0.07 -0.24 -0.04 2.03 1.60 1zsqA1 PRO 287 HD2 -0.22 0.23 0.12 -0.04 3.68 3.78 1zsqA1 PRO 287 HD3 -0.40 0.15 0.09 -0.04 3.65 3.45 1zsqA1 MET 288 H -1.06 0.79 0.22 -0.55 8.47 7.87 1zsqA1 MET 288 HA -0.26 0.05 0.69 -0.75 4.52 4.24 1zsqA1 MET 288 HB2 -0.34 -0.01 0.25 -0.04 2.15 2.01 1zsqA1 MET 288 HB3 -0.17 0.03 0.15 -0.04 2.03 2.01 1zsqA1 MET 288 HG2 -0.31 0.14 -0.15 -0.04 2.63 2.28 1zsqA1 MET 288 HG3 -0.16 -0.01 -0.16 -0.04 2.56 2.19 1zsqA1 MET 288 HE3 -0.08 -0.00 -0.07 -0.04 2.10 1.90 1zsqA1 VAL 289 H -0.19 0.34 -0.21 -0.55 8.24 7.63 1zsqA1 VAL 289 HA 0.09 0.13 0.48 -0.75 4.13 4.07 1zsqA1 VAL 289 HB -0.08 -0.00 0.15 -0.04 2.12 2.15 1zsqA1 VAL 289 HG13 -0.01 0.07 -0.10 -0.04 0.97 0.89 1zsqA1 VAL 289 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 1zsqA1 GLY 290 H -0.05 0.49 -0.04 -0.55 8.43 8.29 1zsqA1 GLY 290 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 1zsqA1 GLY 290 HA3 -0.01 -0.02 0.41 -0.51 4.01 3.88 1zsqA1 VAL 291 H 0.00 0.08 0.15 -0.55 8.24 7.92 1zsqA1 VAL 291 HA 0.01 0.01 0.31 -0.75 4.13 3.70 1zsqA1 VAL 291 HB 0.01 -0.05 0.11 -0.04 2.12 2.15 1zsqA1 VAL 291 HG13 0.01 0.02 0.11 -0.04 0.97 1.06 1zsqA1 VAL 291 HG23 0.01 -0.01 0.11 -0.04 0.95 1.01 1zsqA1 SER 292 H 0.01 0.03 -0.03 -0.55 8.46 7.92 1zsqA1 SER 292 HA 0.01 0.05 0.47 -0.75 4.49 4.27 1zsqA1 SER 292 HB2 0.02 0.00 -0.15 -0.04 3.95 3.78 1zsqA1 SER 292 HB3 0.01 -0.02 0.08 -0.04 3.93 3.95 1zsqA1 GLY 293 H 0.01 0.04 0.07 -0.55 8.43 8.01 1zsqA1 GLY 293 HA2 0.01 0.19 0.33 -0.51 4.01 4.03 1zsqA1 GLY 293 HA3 0.01 -0.11 0.35 -0.51 4.01 3.76 1zsqA1 LYS 294 H 0.05 0.67 -0.30 -0.55 8.42 8.28 1zsqA1 LYS 294 HA 0.05 -0.15 0.32 -0.75 4.32 3.78 1zsqA1 LYS 294 HB2 0.11 0.41 0.23 -0.04 1.87 2.57 1zsqA1 LYS 294 HB3 0.22 -0.02 -0.04 -0.04 1.79 1.91 1zsqA1 LYS 294 HG2 0.05 -0.11 0.05 -0.04 1.46 1.41 1zsqA1 LYS 294 HG3 0.05 -0.03 0.03 -0.04 1.46 1.46 1zsqA1 LYS 294 HD2 0.05 -0.06 0.02 -0.04 1.69 1.66 1zsqA1 LYS 294 HD3 0.11 0.14 0.02 -0.04 1.68 1.90 1zsqA1 LYS 294 HE2 0.03 -0.07 0.02 -0.04 2.99 2.94 1zsqA1 LYS 294 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 1zsqA1 ARG 295 H -0.01 0.08 0.24 -0.55 8.46 8.22 1zsqA1 ARG 295 HA -0.03 0.23 1.01 -0.75 4.34 4.80 1zsqA1 ARG 295 HB2 -0.10 -0.06 0.04 -0.04 1.90 1.74 1zsqA1 ARG 295 HB3 -0.17 -0.06 -0.07 -0.04 1.80 1.46 1zsqA1 ARG 295 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.53 1zsqA1 ARG 295 HG3 -0.02 0.29 -0.05 -0.04 1.67 1.86 1zsqA1 ARG 295 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1zsqA1 ARG 295 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 1zsqA1 SER 296 H -0.70 0.22 0.05 -0.55 8.46 7.48 1zsqA1 SER 296 HA -0.42 0.23 0.96 -0.75 4.49 4.51 1zsqA1 SER 296 HB2 -1.54 0.20 -0.06 -0.04 3.95 2.52 1zsqA1 SER 296 HB3 -1.54 0.01 0.13 -0.04 3.93 2.48 1zsqA1 LYS 297 H -0.18 0.29 0.10 -0.55 8.42 8.07 1zsqA1 LYS 297 HA -0.16 0.13 0.44 -0.75 4.32 3.97 1zsqA1 LYS 297 HB2 -0.09 -0.02 0.15 -0.04 1.87 1.87 1zsqA1 LYS 297 HB3 -0.08 0.06 0.07 -0.04 1.79 1.79 1zsqA1 LYS 297 HG2 -0.07 0.05 0.04 -0.04 1.46 1.43 1zsqA1 LYS 297 HG3 -0.11 0.04 0.03 -0.04 1.46 1.37 1zsqA1 LYS 297 HD2 -0.10 -0.05 0.12 -0.04 1.69 1.61 1zsqA1 LYS 297 HD3 -0.07 0.05 0.03 -0.04 1.68 1.65 1zsqA1 LYS 297 HE2 -0.18 -0.29 -0.41 -0.04 2.99 2.06 1zsqA1 LYS 297 HE3 -0.12 0.25 -0.01 -0.04 2.99 3.07 1zsqA1 GLU 298 H -0.11 0.11 -0.17 -0.55 8.60 7.89 1zsqA1 GLU 298 HA -0.01 0.12 0.32 -0.75 4.29 3.97 1zsqA1 GLU 298 HB2 -0.04 0.01 -0.05 -0.04 2.09 1.97 1zsqA1 GLU 298 HB3 0.01 0.07 -0.00 -0.04 1.99 2.03 1zsqA1 GLU 298 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 1zsqA1 GLU 298 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.27 1zsqA1 ASP 299 H -0.12 0.08 -0.31 -0.55 8.40 7.50 1zsqA1 ASP 299 HA 0.11 0.10 0.45 -0.75 4.63 4.54 1zsqA1 ASP 299 HB2 0.06 0.00 0.07 -0.04 2.71 2.80 1zsqA1 ASP 299 HB3 -0.04 0.07 0.08 -0.04 2.70 2.78 1zsqA1 GLU 300 H -0.10 0.52 -0.15 -0.55 8.60 8.32 1zsqA1 GLU 300 HA 0.00 0.03 0.38 -0.75 4.29 3.95 1zsqA1 GLU 300 HB2 -0.19 0.09 0.20 -0.04 2.09 2.15 1zsqA1 GLU 300 HB3 -0.24 0.02 0.06 -0.04 1.99 1.79 1zsqA1 GLU 300 HG2 -1.26 0.05 -0.02 -0.04 2.34 1.07 1zsqA1 GLU 300 HG3 -0.47 -0.01 0.06 -0.04 2.34 1.88 1zsqA1 LYS 301 H -0.01 0.47 -0.16 -0.55 8.42 8.17 1zsqA1 LYS 301 HA -0.01 0.05 0.41 -0.75 4.32 4.01 1zsqA1 LYS 301 HB2 -0.02 0.11 0.13 -0.04 1.87 2.05 1zsqA1 LYS 301 HB3 0.03 0.05 0.04 -0.04 1.79 1.86 1zsqA1 LYS 301 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.43 1zsqA1 LYS 301 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1zsqA1 LYS 301 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1zsqA1 LYS 301 HD3 -0.01 0.02 -0.21 -0.04 1.68 1.44 1zsqA1 LYS 301 HE2 -0.04 -0.11 0.09 -0.04 2.99 2.90 1zsqA1 LYS 301 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1zsqA1 TYR 302 H 0.18 0.50 -0.28 -0.55 8.29 8.13 1zsqA1 TYR 302 HA 0.01 0.01 0.38 -0.75 4.56 4.20 1zsqA1 TYR 302 HB2 0.05 0.10 0.17 -0.04 3.06 3.34 1zsqA1 TYR 302 HB3 0.09 0.10 0.17 -0.04 2.98 3.30 1zsqA1 TYR 302 HD2 0.08 -0.03 -0.11 -0.04 7.15 7.04 1zsqA1 TYR 302 HE2 0.13 -0.00 -0.04 -0.04 6.85 6.89 1zsqA1 LEU 303 H 0.25 0.62 -0.11 -0.55 8.37 8.58 1zsqA1 LEU 303 HA 0.16 0.03 0.40 -0.75 4.35 4.18 1zsqA1 LEU 303 HB2 0.30 0.11 0.09 -0.04 1.64 2.10 1zsqA1 LEU 303 HB3 0.20 -0.02 -0.12 -0.04 1.64 1.66 1zsqA1 LEU 303 HG 0.19 -0.02 -0.05 -0.04 1.64 1.72 1zsqA1 LEU 303 HD13 0.31 0.00 -0.08 -0.04 0.93 1.13 1zsqA1 LEU 303 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 1zsqA1 GLN 304 H 0.05 0.42 -0.35 -0.55 8.47 8.04 1zsqA1 GLN 304 HA 0.03 0.04 0.42 -0.75 4.36 4.09 1zsqA1 GLN 304 HB2 0.00 0.03 0.10 -0.04 2.15 2.24 1zsqA1 GLN 304 HB3 -0.01 0.11 0.17 -0.04 2.02 2.25 1zsqA1 GLN 304 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.28 1zsqA1 GLN 304 HG3 -0.02 0.00 -0.15 -0.04 2.39 2.18 1zsqA1 GLN 304 HE21 0.02 0.07 -0.04 -0.04 6.97 6.97 1zsqA1 GLN 304 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1zsqA1 ALA 305 H -0.07 0.63 -0.16 -0.55 8.40 8.26 1zsqA1 ALA 305 HA -0.13 -0.00 0.34 -0.75 4.34 3.79 1zsqA1 ALA 305 HB3 -0.25 0.02 0.07 -0.04 1.41 1.21 1zsqA1 ILE 306 H -0.13 0.39 -0.32 -0.55 8.25 7.64 1zsqA1 ILE 306 HA -0.18 -0.01 0.39 -0.75 4.18 3.63 1zsqA1 ILE 306 HB 0.09 0.17 0.10 -0.04 1.89 2.21 1zsqA1 ILE 306 HG12 0.17 -0.05 -0.05 -0.04 1.49 1.52 1zsqA1 ILE 306 HG13 -0.21 0.25 0.02 -0.04 1.21 1.23 1zsqA1 ILE 306 HG23 0.30 -0.02 -0.19 -0.04 0.93 0.97 1zsqA1 ILE 306 HD13 0.30 -0.03 -0.13 -0.04 0.88 0.99 1zsqA1 MET 307 H 0.01 0.39 -0.27 -0.55 8.47 8.06 1zsqA1 MET 307 HA 0.07 0.00 0.44 -0.75 4.52 4.28 1zsqA1 MET 307 HB2 0.06 -0.07 0.02 -0.04 2.15 2.12 1zsqA1 MET 307 HB3 0.03 0.07 0.13 -0.04 2.03 2.21 1zsqA1 MET 307 HG2 0.04 0.10 -0.34 -0.04 2.63 2.38 1zsqA1 MET 307 HG3 0.06 0.01 -0.16 -0.04 2.56 2.43 1zsqA1 MET 307 HE3 0.06 -0.00 -0.15 -0.04 2.10 1.96 1zsqA1 ASP 308 H -0.04 0.60 -0.06 -0.55 8.40 8.36 1zsqA1 ASP 308 HA -0.01 0.09 0.29 -0.75 4.63 4.25 1zsqA1 ASP 308 HB2 -0.09 0.00 0.04 -0.04 2.71 2.62 1zsqA1 ASP 308 HB3 -0.05 -0.07 0.02 -0.04 2.70 2.56 1zsqA1 SER 309 H -0.08 0.25 -0.64 -0.55 8.46 7.45 1zsqA1 SER 309 HA -0.09 0.00 0.52 -0.75 4.49 4.17 1zsqA1 SER 309 HB2 -0.19 -0.16 0.09 -0.04 3.95 3.65 1zsqA1 SER 309 HB3 -0.39 -0.01 0.11 -0.04 3.93 3.59 1zsqA1 ASN 310 H 0.07 0.25 -0.09 -0.55 8.53 8.21 1zsqA1 ASN 310 HA 0.07 0.03 0.69 -0.75 4.76 4.79 1zsqA1 ASN 310 HB2 0.13 0.04 0.02 -0.04 2.88 3.03 1zsqA1 ASN 310 HB3 0.09 0.06 0.25 -0.04 2.79 3.15 1zsqA1 ASN 310 HD21 0.05 0.45 0.04 -0.04 7.03 7.52 1zsqA1 ASN 310 HD22 0.09 -0.20 0.09 -0.04 7.74 7.68 1zsqA1 ALA 311 H 0.02 0.18 0.22 -0.55 8.40 8.28 1zsqA1 ALA 311 HA 0.01 0.15 0.40 -0.75 4.34 4.14 1zsqA1 ALA 311 HB3 0.01 -0.02 0.16 -0.04 1.41 1.51 1zsqA1 GLN 312 H -0.01 0.01 -0.49 -0.55 8.47 7.43 1zsqA1 GLN 312 HA -0.09 0.09 0.64 -0.75 4.36 4.25 1zsqA1 GLN 312 HB2 -0.03 -0.03 0.11 -0.04 2.15 2.16 1zsqA1 GLN 312 HB3 -0.04 0.07 0.27 -0.04 2.02 2.28 1zsqA1 GLN 312 HG2 -0.04 -0.01 0.04 -0.04 2.40 2.34 1zsqA1 GLN 312 HG3 -0.07 -0.01 -0.04 -0.04 2.39 2.23 1zsqA1 GLN 312 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.86 1zsqA1 GLN 312 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1zsqA1 SER 313 H -0.06 0.22 0.19 -0.55 8.46 8.26 1zsqA1 SER 313 HA -0.21 -0.05 0.36 -0.75 4.49 3.84 1zsqA1 SER 313 HB2 0.00 0.17 0.09 -0.04 3.95 4.17 1zsqA1 SER 313 HB3 0.03 0.05 0.21 -0.04 3.93 4.18 1zsqA1 HIS 314 H -0.09 0.05 0.15 -0.55 8.41 7.98 1zsqA1 HIS 314 HA 0.03 0.28 0.77 -0.75 4.63 4.95 1zsqA1 HIS 314 HB2 0.02 -0.07 0.15 -0.04 3.26 3.33 1zsqA1 HIS 314 HB3 0.01 -0.04 0.20 -0.04 3.20 3.34 1zsqA1 HIS 314 HD2 0.01 0.03 -0.01 -0.04 6.97 6.96 1zsqA1 HIS 314 HE1 0.02 -0.07 0.01 -0.04 7.75 7.66 1zsqA1 LYS 315 H 0.06 0.26 -0.45 -0.55 8.42 7.74 1zsqA1 LYS 315 HA 0.05 0.18 0.57 -0.75 4.32 4.36 1zsqA1 LYS 315 HB2 0.06 -0.02 -0.41 -0.04 1.87 1.46 1zsqA1 LYS 315 HB3 0.07 -0.06 -0.15 -0.04 1.79 1.61 1zsqA1 LYS 315 HG2 -0.15 0.01 -0.13 -0.04 1.46 1.15 1zsqA1 LYS 315 HG3 -0.03 0.14 -0.17 -0.04 1.46 1.36 1zsqA1 LYS 315 HD2 0.00 0.04 -0.06 -0.04 1.69 1.63 1zsqA1 LYS 315 HD3 -0.05 -0.08 -0.11 -0.04 1.68 1.40 1zsqA1 LYS 315 HE2 -0.13 -0.05 -0.31 -0.04 2.99 2.46 1zsqA1 LYS 315 HE3 -0.05 0.06 -0.15 -0.04 2.99 2.81 1zsqA1 ILE 316 H 0.00 0.62 0.41 -0.55 8.25 8.74 1zsqA1 ILE 316 HA 0.15 0.27 1.07 -0.75 4.18 4.92 1zsqA1 ILE 316 HB 0.11 -0.01 -0.02 -0.04 1.89 1.93 1zsqA1 ILE 316 HG12 0.05 0.20 -0.03 -0.04 1.49 1.67 1zsqA1 ILE 316 HG13 0.01 -0.17 -0.13 -0.04 1.21 0.87 1zsqA1 ILE 316 HG23 0.10 0.00 -0.10 -0.04 0.93 0.89 1zsqA1 ILE 316 HD13 0.10 -0.00 -0.18 -0.04 0.88 0.76 1zsqA1 PHE 317 H 0.25 0.65 0.35 -0.55 8.34 9.03 1zsqA1 PHE 317 HA -0.15 0.23 1.12 -0.75 4.62 5.07 1zsqA1 PHE 317 HB2 0.03 0.10 0.07 -0.04 3.15 3.30 1zsqA1 PHE 317 HB3 -0.44 -0.06 -0.08 -0.04 3.06 2.44 1zsqA1 PHE 317 HD2 -0.32 -0.01 -0.21 -0.04 7.28 6.70 1zsqA1 PHE 317 HE2 -0.06 -0.02 -0.11 -0.04 7.38 7.16 1zsqA1 PHE 317 HZ -0.02 -0.03 -0.07 -0.04 7.32 7.17 1zsqA1 ILE 318 H -0.28 0.69 0.27 -0.55 8.25 8.38 1zsqA1 ILE 318 HA -0.00 0.25 1.12 -0.75 4.18 4.79 1zsqA1 ILE 318 HB -0.18 -0.08 0.09 -0.04 1.89 1.68 1zsqA1 ILE 318 HG12 -0.00 0.05 -0.13 -0.04 1.49 1.36 1zsqA1 ILE 318 HG13 -0.08 -0.02 -0.36 -0.04 1.21 0.71 1zsqA1 ILE 318 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.61 1zsqA1 ILE 318 HD13 -0.13 -0.00 -0.14 -0.04 0.88 0.57 1zsqA1 PHE 319 H 0.16 0.62 0.22 -0.55 8.34 8.78 1zsqA1 PHE 319 HA -0.10 0.22 1.06 -0.75 4.62 5.04 1zsqA1 PHE 319 HB2 -0.02 -0.01 0.13 -0.04 3.15 3.20 1zsqA1 PHE 319 HB3 -0.04 -0.01 -0.04 -0.04 3.06 2.92 1zsqA1 PHE 319 HD2 0.03 0.01 -0.14 -0.04 7.28 7.14 1zsqA1 PHE 319 HE2 0.00 0.03 -0.13 -0.04 7.38 7.25 1zsqA1 PHE 319 HZ -0.17 0.07 -0.16 -0.04 7.32 7.02 1zsqA1 ASP 320 H -0.23 0.46 0.19 -0.55 8.40 8.27 1zsqA1 ASP 320 HA -0.39 0.16 0.77 -0.75 4.63 4.42 1zsqA1 ASP 320 HB2 -0.55 0.04 0.01 -0.04 2.71 2.16 1zsqA1 ASP 320 HB3 -0.36 0.06 0.11 -0.04 2.70 2.46 1zsqA1 ALA 321 H -0.03 0.64 0.43 -0.55 8.40 8.89 1zsqA1 ALA 321 HA 0.04 0.12 0.47 -0.75 4.34 4.21 1zsqA1 ALA 321 HB3 0.02 -0.02 0.07 -0.04 1.41 1.45 1zsqA1 ARG 322 H 0.09 0.04 -0.37 -0.55 8.46 7.67 1zsqA1 ARG 322 HA -0.00 0.36 0.49 -0.75 4.34 4.44 1zsqA1 ARG 322 HB2 0.10 -0.00 -0.03 -0.04 1.90 1.92 1zsqA1 ARG 322 HB3 -0.00 0.08 0.03 -0.04 1.80 1.87 1zsqA1 ARG 322 HG2 0.04 0.04 -0.02 -0.04 1.67 1.70 1zsqA1 ARG 322 HG3 0.07 -0.16 0.01 -0.04 1.67 1.56 1zsqA1 ARG 322 HD2 0.05 0.03 -0.24 -0.04 3.22 3.02 1zsqA1 ARG 322 HD3 0.06 -0.09 -0.09 -0.04 3.22 3.06 1zsqA1 PRO 323 HA -0.10 0.17 0.80 -0.51 4.44 4.81 1zsqA1 PRO 323 HB2 -0.13 -0.14 -0.00 -0.04 2.28 1.96 1zsqA1 PRO 323 HB3 -0.14 0.15 0.14 -0.04 2.02 2.12 1zsqA1 PRO 323 HG2 -0.55 0.07 -0.06 -0.04 2.03 1.45 1zsqA1 PRO 323 HG3 -0.38 0.08 -0.21 -0.04 2.03 1.48 1zsqA1 PRO 323 HD2 -0.10 -0.06 0.12 -0.04 3.68 3.59 1zsqA1 PRO 323 HD3 -0.16 0.33 -0.11 -0.04 3.65 3.67 1zsqA1 SER 324 H -0.32 0.26 0.14 -0.55 8.46 7.99 1zsqA1 SER 324 HA -1.61 0.10 0.25 -0.75 4.49 2.48 1zsqA1 SER 324 HB2 -0.69 0.07 0.05 -0.04 3.95 3.33 1zsqA1 SER 324 HB3 -0.89 0.08 0.12 -0.04 3.93 3.20 1zsqA1 VAL 325 H -0.20 0.10 -0.19 -0.55 8.24 7.40 1zsqA1 VAL 325 HA -0.11 0.13 0.30 -0.75 4.13 3.69 1zsqA1 VAL 325 HB -0.04 -0.04 0.02 -0.04 2.12 2.02 1zsqA1 VAL 325 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.85 1zsqA1 VAL 325 HG23 -0.06 0.02 0.03 -0.04 0.95 0.90 1zsqA1 ASN 326 H -0.11 0.18 -0.35 -0.55 8.53 7.70 1zsqA1 ASN 326 HA -0.00 0.10 0.51 -0.75 4.76 4.62 1zsqA1 ASN 326 HB2 -0.03 0.12 0.07 -0.04 2.88 3.00 1zsqA1 ASN 326 HB3 0.03 -0.03 0.05 -0.04 2.79 2.79 1zsqA1 ASN 326 HD21 0.10 0.04 -0.01 -0.04 7.03 7.13 1zsqA1 ASN 326 HD22 0.06 0.02 0.03 -0.04 7.74 7.81 1zsqA1 ALA 327 H -0.18 0.42 -0.20 -0.55 8.40 7.90 1zsqA1 ALA 327 HA 0.09 0.03 0.42 -0.75 4.34 4.13 1zsqA1 ALA 327 HB3 -0.06 0.03 -0.04 -0.04 1.41 1.30 1zsqA1 VAL 328 H -0.11 0.56 -0.20 -0.55 8.24 7.94 1zsqA1 VAL 328 HA 0.16 0.07 0.43 -0.75 4.13 4.03 1zsqA1 VAL 328 HB -0.03 0.08 0.12 -0.04 2.12 2.25 1zsqA1 VAL 328 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1zsqA1 VAL 328 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.91 1zsqA1 ALA 329 H -0.00 0.40 -0.19 -0.55 8.40 8.07 1zsqA1 ALA 329 HA 0.02 0.06 0.41 -0.75 4.34 4.07 1zsqA1 ALA 329 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1zsqA1 ASN 330 H 0.04 0.45 -0.30 -0.55 8.53 8.17 1zsqA1 ASN 330 HA 0.02 0.05 0.45 -0.75 4.76 4.53 1zsqA1 ASN 330 HB2 0.06 0.13 0.19 -0.04 2.88 3.23 1zsqA1 ASN 330 HB3 0.02 -0.11 0.01 -0.04 2.79 2.67 1zsqA1 ASN 330 HD21 0.04 -0.13 0.01 -0.04 7.03 6.91 1zsqA1 ASN 330 HD22 0.03 0.49 0.12 -0.04 7.74 8.34 1zsqA1 LYS 331 H 0.07 0.42 -0.34 -0.55 8.42 8.02 1zsqA1 LYS 331 HA 0.00 0.22 -0.19 -0.75 4.32 3.61 1zsqA1 LYS 331 HB2 0.11 -0.05 0.10 -0.04 1.87 1.99 1zsqA1 LYS 331 HB3 0.06 0.18 0.07 -0.04 1.79 2.06 1zsqA1 LYS 331 HG2 0.00 0.05 -0.40 -0.04 1.46 1.07 1zsqA1 LYS 331 HG3 -0.04 0.07 -0.03 -0.04 1.46 1.42 1zsqA1 LYS 331 HD2 0.07 -0.11 -0.01 -0.04 1.69 1.59 1zsqA1 LYS 331 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.59 1zsqA1 LYS 331 HE2 -0.20 -0.05 -0.00 -0.04 2.99 2.69 1zsqA1 LYS 331 HE3 -0.11 -0.12 -0.03 -0.04 2.99 2.69 1zsqA1 ALA 332 H 0.03 0.37 -0.35 -0.55 8.40 7.90 1zsqA1 ALA 332 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1zsqA1 ALA 332 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1zsqA1 LYS 333 H 0.01 0.25 -0.26 -0.55 8.42 7.87 1zsqA1 LYS 333 HA 0.00 0.14 0.71 -0.75 4.32 4.42 1zsqA1 LYS 333 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 1zsqA1 LYS 333 HB3 0.00 -0.04 0.15 -0.04 1.79 1.86 1zsqA1 LYS 333 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1zsqA1 LYS 333 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 1zsqA1 LYS 333 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 1zsqA1 LYS 333 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1zsqA1 LYS 333 HE2 0.00 0.03 0.08 -0.04 2.99 3.06 1zsqA1 LYS 333 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 1zsqA1 GLY 334 H -0.01 0.39 -0.37 -0.55 8.43 7.89 1zsqA1 GLY 334 HA2 -0.02 -0.07 0.35 -0.51 4.01 3.75 1zsqA1 GLY 334 HA3 -0.03 0.18 0.99 -0.51 4.01 4.64 1zsqA1 GLY 335 H -0.03 0.46 -0.03 -0.55 8.43 8.29 1zsqA1 GLY 335 HA2 -0.12 0.21 0.76 -0.51 4.01 4.35 1zsqA1 GLY 335 HA3 -0.06 -0.11 0.30 -0.51 4.01 3.63 1zsqA1 GLY 336 H -0.00 0.12 0.12 -0.55 8.43 8.12 1zsqA1 GLY 336 HA2 0.12 0.04 0.29 -0.51 4.01 3.95 1zsqA1 GLY 336 HA3 -0.04 0.23 1.00 -0.51 4.01 4.69 1zsqA1 TYR 337 H -0.32 0.29 0.18 -0.55 8.29 7.89 1zsqA1 TYR 337 HA 0.09 0.15 0.68 -0.75 4.56 4.73 1zsqA1 TYR 337 HB2 0.09 -0.01 0.04 -0.04 3.06 3.14 1zsqA1 TYR 337 HB3 0.24 -0.00 -0.19 -0.04 2.98 2.98 1zsqA1 TYR 337 HD2 0.10 0.10 -0.33 -0.04 7.15 6.97 1zsqA1 TYR 337 HE2 0.10 -0.00 -0.14 -0.04 6.85 6.76 1zsqA1 GLU 338 H 0.12 0.13 0.06 -0.55 8.60 8.36 1zsqA1 GLU 338 HA -0.09 0.06 0.52 -0.75 4.29 4.02 1zsqA1 GLU 338 HB2 -0.19 -0.03 0.09 -0.04 2.09 1.92 1zsqA1 GLU 338 HB3 -0.70 0.09 -0.05 -0.04 1.99 1.28 1zsqA1 GLU 338 HG2 -0.88 0.05 -0.08 -0.04 2.34 1.38 1zsqA1 GLU 338 HG3 -0.68 0.02 -0.08 -0.04 2.34 1.55 1zsqA1 SER 339 H 0.14 0.14 0.19 -0.55 8.46 8.38 1zsqA1 SER 339 HA 0.15 0.14 0.47 -0.75 4.49 4.49 1zsqA1 SER 339 HB2 0.06 -0.04 0.15 -0.04 3.95 4.07 1zsqA1 SER 339 HB3 -0.04 0.16 0.12 -0.04 3.93 4.14 1zsqA1 GLU 340 H 0.10 0.14 0.16 -0.55 8.60 8.45 1zsqA1 GLU 340 HA 0.06 0.28 0.42 -0.75 4.29 4.30 1zsqA1 GLU 340 HB2 0.05 -0.07 0.09 -0.04 2.09 2.12 1zsqA1 GLU 340 HB3 0.03 0.09 0.06 -0.04 1.99 2.13 1zsqA1 GLU 340 HG2 0.02 0.10 0.09 -0.04 2.34 2.50 1zsqA1 GLU 340 HG3 0.07 -0.08 0.11 -0.04 2.34 2.40 1zsqA1 ASP 341 H 0.05 -0.03 -0.21 -0.55 8.40 7.66 1zsqA1 ASP 341 HA 0.01 0.19 0.48 -0.75 4.63 4.56 1zsqA1 ASP 341 HB2 0.02 -0.07 0.05 -0.04 2.71 2.67 1zsqA1 ASP 341 HB3 -0.00 0.06 -0.06 -0.04 2.70 2.65 1zsqA1 ALA 342 H 0.06 -0.02 -0.20 -0.55 8.40 7.69 1zsqA1 ALA 342 HA -0.14 0.12 0.47 -0.75 4.34 4.03 1zsqA1 ALA 342 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 1zsqA1 TYR 343 H 0.18 0.42 -0.40 -0.55 8.29 7.94 1zsqA1 TYR 343 HA -0.00 0.13 0.86 -0.75 4.56 4.80 1zsqA1 TYR 343 HB2 0.01 0.14 0.02 -0.04 3.06 3.18 1zsqA1 TYR 343 HB3 0.01 -0.02 -0.02 -0.04 2.98 2.90 1zsqA1 TYR 343 HD2 0.04 0.03 -0.11 -0.04 7.15 7.07 1zsqA1 TYR 343 HE2 0.08 0.02 -0.17 -0.04 6.85 6.74 1zsqA1 GLN 344 H -0.03 0.21 -0.18 -0.55 8.47 7.93 1zsqA1 GLN 344 HA 0.01 0.20 0.39 -0.75 4.36 4.22 1zsqA1 GLN 344 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.11 1zsqA1 GLN 344 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 1zsqA1 GLN 344 HG2 -0.03 0.15 -0.01 -0.04 2.40 2.47 1zsqA1 GLN 344 HG3 -0.03 -0.05 0.03 -0.04 2.39 2.31 1zsqA1 GLN 344 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.89 1zsqA1 GLN 344 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.67 1zsqA1 ASN 345 H 0.03 0.03 -0.28 -0.55 8.53 7.77 1zsqA1 ASN 345 HA 0.00 0.28 0.92 -0.75 4.76 5.21 1zsqA1 ASN 345 HB2 0.03 -0.05 0.03 -0.04 2.88 2.84 1zsqA1 ASN 345 HB3 0.03 0.06 0.17 -0.04 2.79 3.01 1zsqA1 ASN 345 HD21 0.00 -0.00 -0.06 -0.04 7.03 6.93 1zsqA1 ASN 345 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.64 1zsqA1 ALA 346 H 0.01 0.48 -0.34 -0.55 8.40 8.01 1zsqA1 ALA 346 HA -0.09 0.30 0.98 -0.75 4.34 4.77 1zsqA1 ALA 346 HB3 0.02 -0.01 -0.16 -0.04 1.41 1.21 1zsqA1 GLU 347 H -0.44 0.64 0.34 -0.55 8.60 8.60 1zsqA1 GLU 347 HA -0.26 0.15 0.93 -0.75 4.29 4.35 1zsqA1 GLU 347 HB2 -1.29 0.05 0.14 -0.04 2.09 0.94 1zsqA1 GLU 347 HB3 -0.67 -0.01 -0.03 -0.04 1.99 1.24 1zsqA1 GLU 347 HG2 -0.22 -0.01 0.04 -0.04 2.34 2.11 1zsqA1 GLU 347 HG3 -0.27 0.04 -0.18 -0.04 2.34 1.90 1zsqA1 LEU 348 H -0.22 0.17 0.13 -0.55 8.37 7.91 1zsqA1 LEU 348 HA -0.33 0.29 1.02 -0.75 4.35 4.58 1zsqA1 LEU 348 HB2 -0.17 0.04 0.01 -0.04 1.64 1.48 1zsqA1 LEU 348 HB3 -0.24 -0.03 0.09 -0.04 1.64 1.42 1zsqA1 LEU 348 HG -0.41 0.09 0.06 -0.04 1.64 1.35 1zsqA1 LEU 348 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.84 1zsqA1 LEU 348 HD23 -1.14 -0.03 -0.33 -0.04 0.89 -0.65 1zsqA1 VAL 349 H -0.40 0.65 0.44 -0.55 8.24 8.38 1zsqA1 VAL 349 HA -0.21 0.13 0.90 -0.75 4.13 4.19 1zsqA1 VAL 349 HB -0.32 -0.01 0.06 -0.04 2.12 1.82 1zsqA1 VAL 349 HG13 0.13 -0.01 -0.25 -0.04 0.97 0.80 1zsqA1 VAL 349 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 1zsqA1 PHE 350 H -0.04 0.16 0.16 -0.55 8.34 8.06 1zsqA1 PHE 350 HA -0.05 0.23 0.84 -0.75 4.62 4.88 1zsqA1 PHE 350 HB2 -0.06 -0.02 0.19 -0.04 3.15 3.21 1zsqA1 PHE 350 HB3 -0.07 0.04 0.11 -0.04 3.06 3.10 1zsqA1 PHE 350 HD2 -0.12 0.07 -0.02 -0.04 7.28 7.17 1zsqA1 PHE 350 HE2 -0.27 0.01 -0.07 -0.04 7.38 7.00 1zsqA1 PHE 350 HZ -1.32 0.03 -0.11 -0.04 7.32 5.89 1zsqA1 LEU 351 H 0.12 0.56 0.16 -0.55 8.37 8.66 1zsqA1 LEU 351 HA 0.09 0.20 0.69 -0.75 4.35 4.57 1zsqA1 LEU 351 HB2 0.05 -0.04 0.09 -0.04 1.64 1.70 1zsqA1 LEU 351 HB3 0.04 0.01 0.10 -0.04 1.64 1.74 1zsqA1 LEU 351 HG 0.17 0.09 -0.24 -0.04 1.64 1.63 1zsqA1 LEU 351 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1zsqA1 LEU 351 HD23 0.15 0.02 -0.12 -0.04 0.89 0.89 1zsqA1 ASP 352 H 0.05 0.16 -0.50 -0.55 8.40 7.56 1zsqA1 ASP 352 HA -0.11 -0.17 0.12 -0.75 4.63 3.71 1zsqA1 ASP 352 HB2 -0.01 0.24 -0.15 -0.04 2.71 2.75 1zsqA1 ASP 352 HB3 -0.07 -0.06 0.16 -0.04 2.70 2.69 1zsqA1 ILE 353 H -0.03 0.56 -0.12 -0.55 8.25 8.11 1zsqA1 ILE 353 HA 0.00 0.09 0.74 -0.75 4.18 4.25 1zsqA1 ILE 353 HB 0.01 0.03 0.10 -0.04 1.89 2.00 1zsqA1 ILE 353 HG12 0.02 -0.03 -0.24 -0.04 1.49 1.19 1zsqA1 ILE 353 HG13 0.01 0.14 -0.31 -0.04 1.21 1.01 1zsqA1 ILE 353 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 1zsqA1 ILE 353 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1zsqA1 HIS 354 H 0.09 0.17 0.11 -0.55 8.41 8.23 1zsqA1 HIS 354 HA 0.02 0.03 0.41 -0.75 4.63 4.34 1zsqA1 HIS 354 HB2 -0.02 0.05 0.08 -0.04 3.26 3.33 1zsqA1 HIS 354 HB3 0.01 -0.10 0.11 -0.04 3.20 3.19 1zsqA1 HIS 354 HD2 0.16 0.06 0.04 -0.04 6.97 7.19 1zsqA1 HIS 354 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1zsqA1 ASN 355 H 0.17 0.08 0.17 -0.55 8.53 8.40 1zsqA1 ASN 355 HA 0.05 0.16 0.49 -0.75 4.76 4.71 1zsqA1 ASN 355 HB2 0.04 -0.04 0.23 -0.04 2.88 3.08 1zsqA1 ASN 355 HB3 0.09 0.06 0.17 -0.04 2.79 3.06 1zsqA1 ASN 355 HD21 0.23 0.09 0.04 -0.04 7.03 7.36 1zsqA1 ASN 355 HD22 0.16 0.05 0.07 -0.04 7.74 7.98 1zsqA1 ILE 356 H -0.08 0.16 0.19 -0.55 8.25 7.97 1zsqA1 ILE 356 HA -0.02 0.07 0.35 -0.75 4.18 3.83 1zsqA1 ILE 356 HB -0.09 0.17 -0.01 -0.04 1.89 1.92 1zsqA1 ILE 356 HG12 -0.29 -0.16 0.15 -0.04 1.49 1.15 1zsqA1 ILE 356 HG13 -1.04 0.06 -0.01 -0.04 1.21 0.17 1zsqA1 ILE 356 HG23 0.03 -0.01 0.08 -0.04 0.93 0.98 1zsqA1 ILE 356 HD13 -0.08 0.05 0.02 -0.04 0.88 0.82 1zsqA1 HIS 357 H -0.36 0.01 -0.18 -0.55 8.41 7.33 1zsqA1 HIS 357 HA 0.06 0.25 0.51 -0.75 4.63 4.69 1zsqA1 HIS 357 HB2 0.04 -0.08 0.05 -0.04 3.26 3.23 1zsqA1 HIS 357 HB3 0.04 0.09 0.07 -0.04 3.20 3.37 1zsqA1 HIS 357 HD2 0.05 -0.07 0.05 -0.04 6.97 6.96 1zsqA1 HIS 357 HE1 0.05 0.16 0.02 -0.04 7.75 7.93 1zsqA1 VAL 358 H 0.07 0.07 -0.26 -0.55 8.24 7.57 1zsqA1 VAL 358 HA 0.06 0.12 0.46 -0.75 4.13 4.02 1zsqA1 VAL 358 HB 0.02 0.08 0.04 -0.04 2.12 2.21 1zsqA1 VAL 358 HG13 -0.10 0.02 -0.09 -0.04 0.97 0.74 1zsqA1 VAL 358 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.88 1zsqA1 MET 359 H -0.01 0.36 -0.17 -0.55 8.47 8.10 1zsqA1 MET 359 HA -0.05 0.04 0.40 -0.75 4.52 4.16 1zsqA1 MET 359 HB2 0.07 0.04 0.02 -0.04 2.15 2.24 1zsqA1 MET 359 HB3 0.08 -0.01 -0.03 -0.04 2.03 2.03 1zsqA1 MET 359 HG2 -0.05 0.24 -0.12 -0.04 2.63 2.67 1zsqA1 MET 359 HG3 -0.03 -0.04 -0.11 -0.04 2.56 2.34 1zsqA1 MET 359 HE3 -0.07 0.01 -0.04 -0.04 2.10 1.96 1zsqA1 ARG 360 H 0.09 0.52 -0.14 -0.55 8.46 8.37 1zsqA1 ARG 360 HA 0.16 -0.01 0.45 -0.75 4.34 4.18 1zsqA1 ARG 360 HB2 0.10 0.16 0.24 -0.04 1.90 2.36 1zsqA1 ARG 360 HB3 0.11 0.03 0.21 -0.04 1.80 2.12 1zsqA1 ARG 360 HG2 0.10 -0.05 -0.30 -0.04 1.67 1.38 1zsqA1 ARG 360 HG3 0.10 -0.06 0.01 -0.04 1.67 1.68 1zsqA1 ARG 360 HD2 0.08 -0.01 -0.03 -0.04 3.22 3.22 1zsqA1 ARG 360 HD3 0.09 0.31 0.04 -0.04 3.22 3.62 1zsqA1 GLU 361 H 0.12 0.39 -0.24 -0.55 8.60 8.32 1zsqA1 GLU 361 HA 0.09 0.04 0.49 -0.75 4.29 4.16 1zsqA1 GLU 361 HB2 0.09 0.02 0.14 -0.04 2.09 2.30 1zsqA1 GLU 361 HB3 0.11 0.08 0.20 -0.04 1.99 2.33 1zsqA1 GLU 361 HG2 0.08 -0.04 0.01 -0.04 2.34 2.35 1zsqA1 GLU 361 HG3 0.10 0.03 -0.16 -0.04 2.34 2.28 1zsqA1 SER 362 H 0.20 0.44 -0.13 -0.55 8.46 8.43 1zsqA1 SER 362 HA 0.24 0.20 0.54 -0.75 4.49 4.72 1zsqA1 SER 362 HB2 0.39 0.02 0.12 -0.04 3.95 4.44 1zsqA1 SER 362 HB3 0.50 0.03 0.14 -0.04 3.93 4.56 1zsqA1 LEU 363 H 0.32 0.55 -0.08 -0.55 8.37 8.61 1zsqA1 LEU 363 HA -0.35 -0.05 0.45 -0.75 4.35 3.65 1zsqA1 LEU 363 HB2 0.09 -0.04 0.13 -0.04 1.64 1.77 1zsqA1 LEU 363 HB3 0.09 0.17 0.14 -0.04 1.64 1.99 1zsqA1 LEU 363 HG -0.07 0.03 -0.10 -0.04 1.64 1.45 1zsqA1 LEU 363 HD13 -0.61 -0.03 0.03 -0.04 0.93 0.29 1zsqA1 LEU 363 HD23 0.11 0.01 0.02 -0.04 0.89 0.99 1zsqA1 ARG 364 H 0.08 0.46 -0.20 -0.55 8.46 8.25 1zsqA1 ARG 364 HA 0.02 0.01 0.39 -0.75 4.34 4.01 1zsqA1 ARG 364 HB2 0.06 0.07 0.14 -0.04 1.90 2.13 1zsqA1 ARG 364 HB3 0.06 0.12 0.17 -0.04 1.80 2.10 1zsqA1 ARG 364 HG2 0.03 -0.02 -0.16 -0.04 1.67 1.48 1zsqA1 ARG 364 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 1zsqA1 ARG 364 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.16 1zsqA1 ARG 364 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 1zsqA1 LYS 365 H 0.06 0.54 -0.15 -0.55 8.42 8.32 1zsqA1 LYS 365 HA 0.02 0.01 0.45 -0.75 4.32 4.04 1zsqA1 LYS 365 HB2 0.05 0.14 0.25 -0.04 1.87 2.26 1zsqA1 LYS 365 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.72 1zsqA1 LYS 365 HG2 0.02 -0.08 0.05 -0.04 1.46 1.41 1zsqA1 LYS 365 HG3 0.06 0.23 0.14 -0.04 1.46 1.85 1zsqA1 LYS 365 HD2 0.07 0.03 0.07 -0.04 1.69 1.82 1zsqA1 LYS 365 HD3 -0.03 0.05 0.06 -0.04 1.68 1.73 1zsqA1 LYS 365 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1zsqA1 LYS 365 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 1zsqA1 LEU 366 H -0.03 0.46 -0.15 -0.55 8.37 8.11 1zsqA1 LEU 366 HA -0.04 -0.01 0.46 -0.75 4.35 4.00 1zsqA1 LEU 366 HB2 -0.19 -0.06 0.11 -0.04 1.64 1.46 1zsqA1 LEU 366 HB3 -0.36 0.14 0.19 -0.04 1.64 1.56 1zsqA1 LEU 366 HG -0.26 0.06 -0.21 -0.04 1.64 1.19 1zsqA1 LEU 366 HD13 -0.06 -0.03 0.00 -0.04 0.93 0.80 1zsqA1 LEU 366 HD23 -1.34 -0.03 -0.05 -0.04 0.89 -0.57 1zsqA1 LYS 367 H -0.06 0.71 -0.02 -0.55 8.42 8.49 1zsqA1 LYS 367 HA 0.03 0.00 0.36 -0.75 4.32 3.95 1zsqA1 LYS 367 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 1zsqA1 LYS 367 HB3 0.01 0.12 0.13 -0.04 1.79 2.00 1zsqA1 LYS 367 HG2 0.05 0.05 -0.23 -0.04 1.46 1.29 1zsqA1 LYS 367 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.34 1zsqA1 LYS 367 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1zsqA1 LYS 367 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1zsqA1 LYS 367 HE2 -0.03 -0.01 -0.16 -0.04 2.99 2.75 1zsqA1 LYS 367 HE3 -0.12 -0.15 -0.09 -0.04 2.99 2.59 1zsqA1 GLU 368 H 0.02 0.37 -0.31 -0.55 8.60 8.14 1zsqA1 GLU 368 HA 0.06 0.15 0.45 -0.75 4.29 4.20 1zsqA1 GLU 368 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 1zsqA1 GLU 368 HB3 0.03 0.11 0.13 -0.04 1.99 2.21 1zsqA1 GLU 368 HG2 0.02 0.21 0.02 -0.04 2.34 2.54 1zsqA1 GLU 368 HG3 0.02 -0.06 -0.15 -0.04 2.34 2.11 1zsqA1 ILE 369 H 0.07 0.36 -0.34 -0.55 8.25 7.78 1zsqA1 ILE 369 HA 0.10 0.19 0.94 -0.75 4.18 4.66 1zsqA1 ILE 369 HB 0.20 -0.14 0.06 -0.04 1.89 1.96 1zsqA1 ILE 369 HG12 0.05 0.17 0.17 -0.04 1.49 1.84 1zsqA1 ILE 369 HG13 0.26 0.02 -0.17 -0.04 1.21 1.29 1zsqA1 ILE 369 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 1zsqA1 ILE 369 HD13 -0.15 -0.03 -0.19 -0.04 0.88 0.46 1zsqA1 VAL 370 H 0.14 0.39 -0.06 -0.55 8.24 8.15 1zsqA1 VAL 370 HA 0.16 0.08 0.80 -0.75 4.13 4.40 1zsqA1 VAL 370 HB 0.10 -0.02 -0.04 -0.04 2.12 2.11 1zsqA1 VAL 370 HG13 0.27 -0.04 -0.11 -0.04 0.97 1.05 1zsqA1 VAL 370 HG23 0.12 0.05 -0.08 -0.04 0.95 1.00 1zsqA1 TYR 371 H 0.19 0.50 0.01 -0.55 8.29 8.43 1zsqA1 TYR 371 HA 0.11 0.29 0.80 -0.75 4.56 5.01 1zsqA1 TYR 371 HB2 0.12 0.09 0.03 -0.04 3.06 3.26 1zsqA1 TYR 371 HB3 0.05 -0.00 0.00 -0.04 2.98 2.99 1zsqA1 TYR 371 HD2 0.15 0.02 -0.10 -0.04 7.15 7.18 1zsqA1 TYR 371 HE2 0.10 -0.01 0.05 -0.04 6.85 6.96 1zsqA1 PRO 372 HA -1.10 0.05 0.38 -0.51 4.44 3.26 1zsqA1 PRO 372 HB2 -0.69 0.01 -0.04 -0.04 2.28 1.52 1zsqA1 PRO 372 HB3 -1.04 0.00 0.10 -0.04 2.02 1.04 1zsqA1 PRO 372 HG2 -0.24 -0.03 0.07 -0.04 2.03 1.78 1zsqA1 PRO 372 HG3 -0.30 0.01 0.06 -0.04 2.03 1.76 1zsqA1 PRO 372 HD2 -0.13 0.10 0.25 -0.04 3.68 3.86 1zsqA1 PRO 372 HD3 -0.22 0.02 0.18 -0.04 3.65 3.59 1zsqA1 ASN 373 H -0.11 0.22 -0.12 -0.55 8.53 7.98 1zsqA1 ASN 373 HA 0.04 0.20 0.98 -0.75 4.76 5.22 1zsqA1 ASN 373 HB2 -0.03 -0.03 -0.02 -0.04 2.88 2.76 1zsqA1 ASN 373 HB3 -0.00 0.03 -0.04 -0.04 2.79 2.73 1zsqA1 ASN 373 HD21 -0.13 0.09 -0.05 -0.04 7.03 6.90 1zsqA1 ASN 373 HD22 -0.09 -0.03 -0.04 -0.04 7.74 7.55 1zsqA1 ILE 374 H -0.01 0.12 0.14 -0.55 8.25 7.95 1zsqA1 ILE 374 HA 0.07 0.36 0.66 -0.75 4.18 4.51 1zsqA1 ILE 374 HB -0.12 -0.07 0.10 -0.04 1.89 1.76 1zsqA1 ILE 374 HG12 -0.03 0.19 0.10 -0.04 1.49 1.71 1zsqA1 ILE 374 HG13 -0.06 0.08 0.03 -0.04 1.21 1.22 1zsqA1 ILE 374 HG23 -0.07 -0.03 -0.19 -0.04 0.93 0.59 1zsqA1 ILE 374 HD13 -0.48 -0.02 0.02 -0.04 0.88 0.36 1zsqA1 GLU 375 H 0.15 0.29 0.08 -0.55 8.60 8.58 1zsqA1 GLU 375 HA 0.07 0.13 0.72 -0.75 4.29 4.46 1zsqA1 GLU 375 HB2 0.08 0.16 0.07 -0.04 2.09 2.36 1zsqA1 GLU 375 HB3 0.14 -0.06 0.20 -0.04 1.99 2.23 1zsqA1 GLU 375 HG2 0.06 0.07 0.03 -0.04 2.34 2.46 1zsqA1 GLU 375 HG3 0.07 0.05 0.02 -0.04 2.34 2.44 1zsqA1 GLU 376 H 0.05 0.35 -0.02 -0.55 8.60 8.43 1zsqA1 GLU 376 HA 0.11 0.03 0.30 -0.75 4.29 3.98 1zsqA1 GLU 376 HB2 0.02 -0.00 0.08 -0.04 2.09 2.15 1zsqA1 GLU 376 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1zsqA1 GLU 376 HG2 -0.02 0.11 0.04 -0.04 2.34 2.43 1zsqA1 GLU 376 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1zsqA1 THR 377 H 0.09 0.10 -0.26 -0.55 8.28 7.66 1zsqA1 THR 377 HA -0.02 0.08 0.37 -0.75 4.39 4.07 1zsqA1 THR 377 HB 0.15 -0.01 0.05 -0.04 4.32 4.47 1zsqA1 THR 377 HG23 -0.42 0.01 -0.13 -0.04 1.22 0.64 1zsqA1 HIS 378 H 0.25 0.31 -0.19 -0.55 8.41 8.23 1zsqA1 HIS 378 HA 0.06 0.20 0.97 -0.75 4.63 5.10 1zsqA1 HIS 378 HB2 0.05 0.09 0.07 -0.04 3.26 3.43 1zsqA1 HIS 378 HB3 0.01 -0.08 0.17 -0.04 3.20 3.26 1zsqA1 HIS 378 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 1zsqA1 HIS 378 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 1zsqA1 TRP 379 H 0.30 0.45 -0.26 -0.55 7.97 7.91 1zsqA1 TRP 379 HA 0.05 0.10 0.34 -0.75 4.62 4.36 1zsqA1 TRP 379 HB2 0.03 0.03 0.05 -0.04 3.23 3.30 1zsqA1 TRP 379 HB3 0.02 0.02 0.14 -0.04 3.23 3.38 1zsqA1 TRP 379 HD1 0.03 0.00 -0.05 -0.04 7.22 7.16 1zsqA1 TRP 379 HE1 0.05 -0.00 -0.05 -0.04 10.20 10.16 1zsqA1 TRP 379 HE3 0.03 0.01 -0.02 -0.04 7.59 7.57 1zsqA1 TRP 379 HZ2 0.05 -0.05 -0.05 -0.04 7.44 7.36 1zsqA1 TRP 379 HZ3 0.01 0.13 -0.19 -0.04 7.13 7.04 1zsqA1 TRP 379 HH2 -0.00 0.03 -0.09 -0.04 7.19 7.08 1zsqA1 LEU 380 H 0.10 0.20 -0.08 -0.55 8.37 8.04 1zsqA1 LEU 380 HA -0.46 0.07 0.40 -0.75 4.35 3.60 1zsqA1 LEU 380 HB2 -0.00 0.00 0.08 -0.04 1.64 1.68 1zsqA1 LEU 380 HB3 -0.05 0.03 -0.01 -0.04 1.64 1.57 1zsqA1 LEU 380 HG 0.18 -0.01 0.06 -0.04 1.64 1.84 1zsqA1 LEU 380 HD13 0.05 0.02 0.02 -0.04 0.93 0.98 1zsqA1 LEU 380 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 1zsqA1 SER 381 H -0.03 0.14 -0.21 -0.55 8.46 7.82 1zsqA1 SER 381 HA -0.07 0.07 0.52 -0.75 4.49 4.25 1zsqA1 SER 381 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1zsqA1 SER 381 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 1zsqA1 ASN 382 H -0.10 0.59 -0.16 -0.55 8.53 8.32 1zsqA1 ASN 382 HA -0.09 0.04 0.49 -0.75 4.76 4.45 1zsqA1 ASN 382 HB2 -0.05 0.11 0.17 -0.04 2.88 3.06 1zsqA1 ASN 382 HB3 -0.05 -0.00 -0.01 -0.04 2.79 2.68 1zsqA1 ASN 382 HD21 0.06 -0.06 -0.01 -0.04 7.03 6.97 1zsqA1 ASN 382 HD22 0.15 0.01 -0.08 -0.04 7.74 7.78 1zsqA1 LEU 383 H -0.60 0.76 0.00 -0.55 8.37 7.99 1zsqA1 LEU 383 HA -0.44 0.03 0.40 -0.75 4.35 3.59 1zsqA1 LEU 383 HB2 -1.66 0.04 0.08 -0.04 1.64 0.06 1zsqA1 LEU 383 HB3 -0.71 0.11 0.18 -0.04 1.64 1.18 1zsqA1 LEU 383 HG -0.18 -0.06 -0.26 -0.04 1.64 1.10 1zsqA1 LEU 383 HD13 -0.10 -0.03 0.01 -0.04 0.93 0.77 1zsqA1 LEU 383 HD23 -0.13 0.00 -0.04 -0.04 0.89 0.68 1zsqA1 GLU 384 H -0.23 0.54 -0.21 -0.55 8.60 8.16 1zsqA1 GLU 384 HA -0.08 -0.09 0.34 -0.75 4.29 3.71 1zsqA1 GLU 384 HB2 -0.08 0.05 0.14 -0.04 2.09 2.16 1zsqA1 GLU 384 HB3 -0.08 0.15 0.17 -0.04 1.99 2.19 1zsqA1 GLU 384 HG2 -0.01 0.03 -0.20 -0.04 2.34 2.12 1zsqA1 GLU 384 HG3 0.00 -0.08 0.03 -0.04 2.34 2.25 1zsqA1 SER 385 H -0.15 0.47 -0.30 -0.55 8.46 7.92 1zsqA1 SER 385 HA -0.32 0.01 0.33 -0.75 4.49 3.76 1zsqA1 SER 385 HB2 -0.13 -0.06 0.11 -0.04 3.95 3.83 1zsqA1 SER 385 HB3 -0.10 0.01 0.13 -0.04 3.93 3.93 1zsqA1 THR 386 H -0.16 0.39 -0.45 -0.55 8.28 7.51 1zsqA1 THR 386 HA -0.07 0.12 0.59 -0.75 4.39 4.27 1zsqA1 THR 386 HB 0.08 0.05 0.08 -0.04 4.32 4.49 1zsqA1 THR 386 HG23 -0.06 0.07 -0.14 -0.04 1.22 1.04 1zsqA1 HIS 387 H -0.08 0.39 -0.10 -0.55 8.41 8.08 1zsqA1 HIS 387 HA -0.06 0.06 0.20 -0.75 4.63 4.08 1zsqA1 HIS 387 HB2 0.07 0.22 0.27 -0.04 3.26 3.78 1zsqA1 HIS 387 HB3 -0.32 -0.14 0.17 -0.04 3.20 2.86 1zsqA1 HIS 387 HD2 -0.05 -0.02 0.02 -0.04 6.97 6.88 1zsqA1 HIS 387 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 1zsqA1 TRP 388 H 0.28 0.18 -0.32 -0.55 7.97 7.57 1zsqA1 TRP 388 HA 0.21 0.06 0.02 -0.75 4.62 4.16 1zsqA1 TRP 388 HB2 0.01 0.13 -0.02 -0.04 3.23 3.31 1zsqA1 TRP 388 HB3 -0.02 -0.03 0.07 -0.04 3.23 3.21 1zsqA1 TRP 388 HD1 -0.01 -0.02 -0.17 -0.04 7.22 6.98 1zsqA1 TRP 388 HE1 0.19 -0.01 -0.07 -0.04 10.20 10.28 1zsqA1 TRP 388 HE3 0.13 -0.00 -0.22 -0.04 7.59 7.45 1zsqA1 TRP 388 HZ2 0.31 -0.00 -0.10 -0.04 7.44 7.60 1zsqA1 TRP 388 HZ3 0.11 0.10 0.02 -0.04 7.13 7.32 1zsqA1 TRP 388 HH2 0.17 0.02 -0.02 -0.04 7.19 7.32 1zsqA1 LEU 389 H 0.17 0.18 -0.09 -0.55 8.37 8.09 1zsqA1 LEU 389 HA -0.00 0.08 0.35 -0.75 4.35 4.02 1zsqA1 LEU 389 HB2 0.07 0.02 -0.04 -0.04 1.64 1.66 1zsqA1 LEU 389 HB3 0.07 0.04 -0.10 -0.04 1.64 1.61 1zsqA1 LEU 389 HG 0.25 -0.04 -0.11 -0.04 1.64 1.70 1zsqA1 LEU 389 HD13 0.15 0.01 -0.23 -0.04 0.93 0.81 1zsqA1 LEU 389 HD23 0.24 0.03 -0.22 -0.04 0.89 0.90 1zsqA1 GLU 390 H -0.04 0.17 -0.47 -0.55 8.60 7.72 1zsqA1 GLU 390 HA -0.05 0.05 0.45 -0.75 4.29 3.99 1zsqA1 GLU 390 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 1zsqA1 GLU 390 HB3 -0.27 0.15 0.09 -0.04 1.99 1.92 1zsqA1 GLU 390 HG2 -0.11 0.03 0.00 -0.04 2.34 2.22 1zsqA1 GLU 390 HG3 -0.14 0.00 -0.09 -0.04 2.34 2.08 1zsqA1 HIS 391 H -0.25 0.60 -0.09 -0.55 8.41 8.13 1zsqA1 HIS 391 HA -0.05 0.03 0.50 -0.75 4.63 4.36 1zsqA1 HIS 391 HB2 -0.38 0.16 0.14 -0.04 3.26 3.14 1zsqA1 HIS 391 HB3 -0.18 -0.07 0.01 -0.04 3.20 2.91 1zsqA1 HIS 391 HD2 0.09 -0.03 -0.23 -0.04 6.97 6.75 1zsqA1 HIS 391 HE1 0.09 -0.05 -0.01 -0.04 7.75 7.74 1zsqA1 ILE 392 H -0.23 0.51 -0.08 -0.55 8.25 7.90 1zsqA1 ILE 392 HA -0.11 0.01 0.32 -0.75 4.18 3.65 1zsqA1 ILE 392 HB -0.05 0.10 0.09 -0.04 1.89 1.98 1zsqA1 ILE 392 HG12 -0.66 0.24 0.02 -0.04 1.49 1.05 1zsqA1 ILE 392 HG13 -0.04 -0.03 -0.07 -0.04 1.21 1.03 1zsqA1 ILE 392 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.78 1zsqA1 ILE 392 HD13 -0.20 -0.02 -0.02 -0.04 0.88 0.60 1zsqA1 LYS 393 H -0.04 0.48 -0.40 -0.55 8.42 7.91 1zsqA1 LYS 393 HA 0.01 -0.00 0.31 -0.75 4.32 3.88 1zsqA1 LYS 393 HB2 0.00 0.13 0.04 -0.04 1.87 2.00 1zsqA1 LYS 393 HB3 -0.01 0.11 0.07 -0.04 1.79 1.91 1zsqA1 LYS 393 HG2 0.01 -0.08 -0.21 -0.04 1.46 1.14 1zsqA1 LYS 393 HG3 0.02 -0.16 -0.37 -0.04 1.46 0.91 1zsqA1 LYS 393 HD2 0.00 0.01 -0.33 -0.04 1.69 1.33 1zsqA1 LYS 393 HD3 0.01 0.20 -0.08 -0.04 1.68 1.77 1zsqA1 LYS 393 HE2 0.01 -0.14 -0.05 -0.04 2.99 2.77 1zsqA1 LYS 393 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1zsqA1 LEU 394 H -0.01 0.55 -0.12 -0.55 8.37 8.25 1zsqA1 LEU 394 HA 0.01 0.03 0.44 -0.75 4.35 4.07 1zsqA1 LEU 394 HB2 0.04 0.01 0.17 -0.04 1.64 1.83 1zsqA1 LEU 394 HB3 0.02 0.06 -0.03 -0.04 1.64 1.64 1zsqA1 LEU 394 HG -0.01 0.04 0.08 -0.04 1.64 1.71 1zsqA1 LEU 394 HD13 0.02 0.04 0.04 -0.04 0.93 0.99 1zsqA1 LEU 394 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1zsqA1 ILE 395 H 0.01 0.57 -0.20 -0.55 8.25 8.08 1zsqA1 ILE 395 HA 0.02 0.00 0.44 -0.75 4.18 3.89 1zsqA1 ILE 395 HB 0.01 0.12 0.11 -0.04 1.89 2.10 1zsqA1 ILE 395 HG12 0.04 -0.09 -0.02 -0.04 1.49 1.38 1zsqA1 ILE 395 HG13 0.02 0.06 0.03 -0.04 1.21 1.28 1zsqA1 ILE 395 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.76 1zsqA1 ILE 395 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 1zsqA1 LEU 396 H 0.01 0.59 -0.09 -0.55 8.37 8.34 1zsqA1 LEU 396 HA 0.02 0.03 0.41 -0.75 4.35 4.05 1zsqA1 LEU 396 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 1zsqA1 LEU 396 HB3 0.02 -0.01 -0.13 -0.04 1.64 1.47 1zsqA1 LEU 396 HG 0.02 -0.03 0.01 -0.04 1.64 1.60 1zsqA1 LEU 396 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1zsqA1 LEU 396 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 1zsqA1 ALA 397 H 0.00 0.65 -0.15 -0.55 8.40 8.35 1zsqA1 ALA 397 HA -0.00 0.01 0.41 -0.75 4.34 4.01 1zsqA1 ALA 397 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 1zsqA1 GLY 398 H -0.01 0.52 -0.30 -0.55 8.43 8.09 1zsqA1 GLY 398 HA2 -0.06 0.02 0.44 -0.51 4.01 3.90 1zsqA1 GLY 398 HA3 -0.04 0.06 0.30 -0.51 4.01 3.82 1zsqA1 ALA 399 H -0.04 0.53 -0.10 -0.55 8.40 8.24 1zsqA1 ALA 399 HA -0.11 0.01 0.42 -0.75 4.34 3.90 1zsqA1 ALA 399 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 1zsqA1 LEU 400 H -0.04 0.63 -0.26 -0.55 8.37 8.16 1zsqA1 LEU 400 HA 0.00 0.03 0.43 -0.75 4.35 4.06 1zsqA1 LEU 400 HB2 -0.01 0.12 0.20 -0.04 1.64 1.91 1zsqA1 LEU 400 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.49 1zsqA1 LEU 400 HG 0.04 0.01 -0.04 -0.04 1.64 1.60 1zsqA1 LEU 400 HD13 0.03 0.04 -0.05 -0.04 0.93 0.90 1zsqA1 LEU 400 HD23 0.16 0.00 0.02 -0.04 0.89 1.03 1zsqA1 ARG 401 H -0.11 0.51 -0.20 -0.55 8.46 8.11 1zsqA1 ARG 401 HA -0.06 -0.00 0.39 -0.75 4.34 3.91 1zsqA1 ARG 401 HB2 -0.28 0.12 0.12 -0.04 1.90 1.81 1zsqA1 ARG 401 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.65 1zsqA1 ARG 401 HG2 -0.00 -0.06 0.02 -0.04 1.67 1.59 1zsqA1 ARG 401 HG3 -0.03 0.33 0.09 -0.04 1.67 2.02 1zsqA1 ARG 401 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.17 1zsqA1 ARG 401 HD3 0.13 -0.02 -0.05 -0.04 3.22 3.24 1zsqA1 ILE 402 H -0.39 0.47 -0.24 -0.55 8.25 7.54 1zsqA1 ILE 402 HA -0.55 0.01 0.43 -0.75 4.18 3.32 1zsqA1 ILE 402 HB -0.26 0.14 0.19 -0.04 1.89 1.91 1zsqA1 ILE 402 HG12 -0.81 -0.06 -0.05 -0.04 1.49 0.53 1zsqA1 ILE 402 HG13 -1.02 0.09 0.01 -0.04 1.21 0.24 1zsqA1 ILE 402 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.62 1zsqA1 ILE 402 HD13 -0.19 -0.03 -0.12 -0.04 0.88 0.50 1zsqA1 ALA 403 H -0.13 0.68 -0.01 -0.55 8.40 8.40 1zsqA1 ALA 403 HA -0.07 -0.01 0.33 -0.75 4.34 3.84 1zsqA1 ALA 403 HB3 -0.10 0.02 0.13 -0.04 1.41 1.42 1zsqA1 ASP 404 H 0.02 0.63 -0.19 -0.55 8.40 8.31 1zsqA1 ASP 404 HA 0.17 -0.04 0.47 -0.75 4.63 4.47 1zsqA1 ASP 404 HB2 0.11 0.07 0.09 -0.04 2.71 2.94 1zsqA1 ASP 404 HB3 0.00 0.09 0.09 -0.04 2.70 2.83 1zsqA1 LYS 405 H -0.03 0.55 -0.19 -0.55 8.42 8.19 1zsqA1 LYS 405 HA -0.09 -0.02 0.38 -0.75 4.32 3.83 1zsqA1 LYS 405 HB2 -0.05 0.03 0.10 -0.04 1.87 1.90 1zsqA1 LYS 405 HB3 0.06 0.12 0.11 -0.04 1.79 2.03 1zsqA1 LYS 405 HG2 -0.31 -0.07 -0.10 -0.04 1.46 0.94 1zsqA1 LYS 405 HG3 -0.03 0.09 -0.26 -0.04 1.46 1.23 1zsqA1 LYS 405 HD2 -0.56 0.01 -0.06 -0.04 1.69 1.03 1zsqA1 LYS 405 HD3 -0.23 -0.05 0.08 -0.04 1.68 1.45 1zsqA1 LYS 405 HE2 -0.43 0.02 -0.02 -0.04 2.99 2.52 1zsqA1 LYS 405 HE3 -2.03 -0.03 -0.06 -0.04 2.99 0.84 1zsqA1 VAL 406 H 0.04 0.44 -0.28 -0.55 8.24 7.89 1zsqA1 VAL 406 HA 0.09 0.28 0.45 -0.75 4.13 4.20 1zsqA1 VAL 406 HB 0.11 0.06 0.10 -0.04 2.12 2.35 1zsqA1 VAL 406 HG13 0.37 -0.04 -0.27 -0.04 0.97 1.00 1zsqA1 VAL 406 HG23 0.14 0.04 -0.09 -0.04 0.95 1.00 1zsqA1 GLU 407 H 0.10 0.79 0.10 -0.55 8.60 9.04 1zsqA1 GLU 407 HA 0.15 0.02 0.47 -0.75 4.29 4.16 1zsqA1 GLU 407 HB2 0.12 0.03 0.14 -0.04 2.09 2.34 1zsqA1 GLU 407 HB3 0.18 -0.04 0.19 -0.04 1.99 2.27 1zsqA1 GLU 407 HG2 0.14 -0.02 -0.00 -0.04 2.34 2.42 1zsqA1 GLU 407 HG3 0.19 -0.01 -0.16 -0.04 2.34 2.31 1zsqA1 SER 408 H 0.08 0.35 0.14 -0.55 8.46 8.49 1zsqA1 SER 408 HA 0.03 0.13 0.71 -0.75 4.49 4.60 1zsqA1 SER 408 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 1zsqA1 SER 408 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 1zsqA1 GLY 409 H 0.01 0.28 -0.28 -0.55 8.43 7.90 1zsqA1 GLY 409 HA2 -0.01 0.05 0.67 -0.51 4.01 4.20 1zsqA1 GLY 409 HA3 -0.03 0.06 0.40 -0.51 4.01 3.92 1zsqA1 LYS 410 H -0.01 0.20 -0.47 -0.55 8.42 7.59 1zsqA1 LYS 410 HA -0.05 0.08 0.34 -0.75 4.32 3.93 1zsqA1 LYS 410 HB2 -0.03 0.09 0.06 -0.04 1.87 1.95 1zsqA1 LYS 410 HB3 -0.05 -0.10 0.20 -0.04 1.79 1.81 1zsqA1 LYS 410 HG2 -0.03 0.05 -0.54 -0.04 1.46 0.91 1zsqA1 LYS 410 HG3 -0.03 -0.06 -0.10 -0.04 1.46 1.23 1zsqA1 LYS 410 HD2 -0.10 -0.12 0.05 -0.04 1.69 1.49 1zsqA1 LYS 410 HD3 -0.10 0.22 0.07 -0.04 1.68 1.82 1zsqA1 LYS 410 HE2 -0.02 0.08 0.05 -0.04 2.99 3.05 1zsqA1 LYS 410 HE3 -0.03 -0.07 -0.00 -0.04 2.99 2.85 1zsqA1 THR 411 H 0.03 0.42 -0.36 -0.55 8.28 7.83 1zsqA1 THR 411 HA 0.07 0.13 1.04 -0.75 4.39 4.88 1zsqA1 THR 411 HB 0.05 -0.04 -0.06 -0.04 4.32 4.22 1zsqA1 THR 411 HG23 0.28 0.10 -0.02 -0.04 1.22 1.54 1zsqA1 SER 412 H 0.12 0.21 0.26 -0.55 8.46 8.50 1zsqA1 SER 412 HA 0.16 0.13 0.71 -0.75 4.49 4.74 1zsqA1 SER 412 HB2 0.15 0.03 0.14 -0.04 3.95 4.24 1zsqA1 SER 412 HB3 0.19 0.03 0.07 -0.04 3.93 4.17 1zsqA1 VAL 413 H 0.17 0.76 0.48 -0.55 8.24 9.11 1zsqA1 VAL 413 HA 0.23 0.28 1.14 -0.75 4.13 5.03 1zsqA1 VAL 413 HB 0.44 -0.06 -0.04 -0.04 2.12 2.42 1zsqA1 VAL 413 HG13 0.30 0.04 -0.25 -0.04 0.97 1.01 1zsqA1 VAL 413 HG23 0.14 -0.00 0.03 -0.04 0.95 1.07 1zsqA1 VAL 414 H 0.16 0.75 0.46 -0.55 8.24 9.06 1zsqA1 VAL 414 HA 0.15 0.16 0.89 -0.75 4.13 4.57 1zsqA1 VAL 414 HB 0.10 -0.08 0.13 -0.04 2.12 2.23 1zsqA1 VAL 414 HG13 0.16 -0.01 -0.27 -0.04 0.97 0.81 1zsqA1 VAL 414 HG23 0.16 0.01 -0.15 -0.04 0.95 0.93 1zsqA1 VAL 415 H 0.10 0.77 0.36 -0.55 8.24 8.92 1zsqA1 VAL 415 HA 0.09 0.21 1.13 -0.75 4.13 4.80 1zsqA1 VAL 415 HB 0.01 0.04 0.21 -0.04 2.12 2.33 1zsqA1 VAL 415 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 1zsqA1 VAL 415 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 1zsqA1 HIS 416 H -0.06 0.63 0.33 -0.55 8.41 8.77 1zsqA1 HIS 416 HA -0.01 0.22 0.68 -0.75 4.63 4.76 1zsqA1 HIS 416 HB2 -0.01 0.16 -0.29 -0.04 3.26 3.08 1zsqA1 HIS 416 HB3 0.02 0.02 -0.57 -0.04 3.20 2.63 1zsqA1 HIS 416 HD2 -0.01 0.02 -0.25 -0.04 6.97 6.68 1zsqA1 HIS 416 HE1 0.07 0.01 0.04 -0.04 7.75 7.83 1zsqA1 SER 417 H 0.18 0.29 0.03 -0.55 8.46 8.42 1zsqA1 SER 417 HA 0.13 0.05 0.69 -0.75 4.49 4.61 1zsqA1 SER 417 HB2 0.05 -0.02 0.23 -0.04 3.95 4.17 1zsqA1 SER 417 HB3 0.04 0.17 -0.10 -0.04 3.93 4.00 1zsqA1 SER 418 H 0.01 0.04 0.23 -0.55 8.46 8.20 1zsqA1 SER 418 HA -0.00 0.28 0.77 -0.75 4.49 4.78 1zsqA1 SER 418 HB2 -0.03 -0.12 0.22 -0.04 3.95 3.97 1zsqA1 SER 418 HB3 -0.04 0.13 0.05 -0.04 3.93 4.03 1zsqA1 ASP 419 H -0.18 -0.13 0.22 -0.55 8.40 7.76 1zsqA1 ASP 419 HA -0.45 0.28 0.69 -0.75 4.63 4.40 1zsqA1 ASP 419 HB2 -0.65 -0.21 0.15 -0.04 2.71 1.96 1zsqA1 ASP 419 HB3 -1.98 0.16 0.04 -0.04 2.70 0.88 1zsqA1 GLY 420 H -0.15 -0.26 -0.00 -0.55 8.43 7.47 1zsqA1 GLY 420 HA2 -0.03 -0.13 0.34 -0.51 4.01 3.69 1zsqA1 GLY 420 HA3 -0.06 0.42 0.33 -0.51 4.01 4.19 1zsqA1 TRP 421 H -0.15 -0.20 -0.16 -0.55 7.97 6.91 1zsqA1 TRP 421 HA -0.03 0.49 1.09 -0.75 4.62 5.41 1zsqA1 TRP 421 HB2 -0.00 0.05 -0.19 -0.04 3.23 3.04 1zsqA1 TRP 421 HB3 0.06 0.29 -0.17 -0.04 3.23 3.36 1zsqA1 TRP 421 HD1 -0.04 -0.18 -0.10 -0.04 7.22 6.86 1zsqA1 TRP 421 HE1 -0.02 -0.05 0.03 -0.04 10.20 10.12 1zsqA1 TRP 421 HE3 0.08 0.19 0.01 -0.04 7.59 7.83 1zsqA1 TRP 421 HZ2 0.00 -0.04 0.02 -0.04 7.44 7.38 1zsqA1 TRP 421 HZ3 0.04 0.01 0.02 -0.04 7.13 7.17 1zsqA1 TRP 421 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 1zsqA1 ASP 422 H 0.24 -0.20 0.06 -0.55 8.40 7.96 1zsqA1 ASP 422 HA 0.30 0.35 0.97 -0.75 4.63 5.49 1zsqA1 ASP 422 HB2 0.21 -0.18 0.23 -0.04 2.71 2.93 1zsqA1 ASP 422 HB3 0.21 0.07 0.11 -0.04 2.70 3.06 1zsqA1 ARG 423 H 0.09 0.02 0.14 -0.55 8.46 8.15 1zsqA1 ARG 423 HA 0.06 0.16 0.14 -0.75 4.34 3.95 1zsqA1 ARG 423 HB2 0.04 -0.15 0.07 -0.04 1.90 1.82 1zsqA1 ARG 423 HB3 0.03 0.13 -0.00 -0.04 1.80 1.91 1zsqA1 ARG 423 HG2 0.05 0.11 -0.05 -0.04 1.67 1.74 1zsqA1 ARG 423 HG3 0.07 -0.14 0.02 -0.04 1.67 1.58 1zsqA1 ARG 423 HD2 0.03 0.08 -0.12 -0.04 3.22 3.16 1zsqA1 ARG 423 HD3 0.04 0.32 -0.26 -0.04 3.22 3.28 1zsqA1 THR 424 H -0.00 -0.15 -0.31 -0.55 8.28 7.26 1zsqA1 THR 424 HA -0.05 0.12 0.31 -0.75 4.39 4.02 1zsqA1 THR 424 HB -0.04 0.02 -0.33 -0.04 4.32 3.93 1zsqA1 THR 424 HG23 -0.08 0.08 -0.14 -0.04 1.22 1.04 1zsqA1 ALA 425 H -0.24 0.03 -0.68 -0.55 8.40 6.96 1zsqA1 ALA 425 HA -0.61 0.12 0.33 -0.75 4.34 3.44 1zsqA1 ALA 425 HB3 -1.41 0.06 -0.03 -0.04 1.41 -0.02 1zsqA1 GLN 426 H -0.22 0.33 -0.32 -0.55 8.47 7.71 1zsqA1 GLN 426 HA 0.26 0.03 0.35 -0.75 4.36 4.24 1zsqA1 GLN 426 HB2 0.07 0.09 0.10 -0.04 2.15 2.37 1zsqA1 GLN 426 HB3 0.19 -0.01 -0.07 -0.04 2.02 2.09 1zsqA1 GLN 426 HG2 0.55 -0.00 -0.04 -0.04 2.40 2.86 1zsqA1 GLN 426 HG3 0.28 0.14 -0.07 -0.04 2.39 2.69 1zsqA1 GLN 426 HE21 0.14 -0.06 -0.04 -0.04 6.97 6.97 1zsqA1 GLN 426 HE22 0.28 0.33 0.07 -0.04 7.69 8.33 1zsqA1 LEU 427 H -0.06 0.51 -0.16 -0.55 8.37 8.10 1zsqA1 LEU 427 HA -0.02 0.04 0.41 -0.75 4.35 4.03 1zsqA1 LEU 427 HB2 -0.06 0.04 0.13 -0.04 1.64 1.70 1zsqA1 LEU 427 HB3 -0.08 0.00 -0.06 -0.04 1.64 1.46 1zsqA1 LEU 427 HG -0.01 0.06 0.04 -0.04 1.64 1.70 1zsqA1 LEU 427 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.76 1zsqA1 LEU 427 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 1zsqA1 THR 428 H -0.15 0.63 -0.01 -0.55 8.28 8.19 1zsqA1 THR 428 HA -0.11 0.03 0.37 -0.75 4.39 3.93 1zsqA1 THR 428 HB -0.17 -0.01 -0.03 -0.04 4.32 4.07 1zsqA1 THR 428 HG23 -0.14 0.03 -0.00 -0.04 1.22 1.07 1zsqA1 SER 429 H -0.22 0.45 -0.17 -0.55 8.46 7.97 1zsqA1 SER 429 HA -0.16 0.01 0.31 -0.75 4.49 3.89 1zsqA1 SER 429 HB2 -0.02 -0.06 -0.03 -0.04 3.95 3.80 1zsqA1 SER 429 HB3 -0.20 -0.01 0.06 -0.04 3.93 3.74 1zsqA1 LEU 430 H 0.08 0.50 -0.25 -0.55 8.37 8.15 1zsqA1 LEU 430 HA 0.22 0.03 0.41 -0.75 4.35 4.26 1zsqA1 LEU 430 HB2 0.09 0.11 0.14 -0.04 1.64 1.93 1zsqA1 LEU 430 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.60 1zsqA1 LEU 430 HG 0.52 0.03 0.03 -0.04 1.64 2.19 1zsqA1 LEU 430 HD13 0.17 -0.02 -0.12 -0.04 0.93 0.91 1zsqA1 LEU 430 HD23 0.13 0.00 -0.11 -0.04 0.89 0.88 1zsqA1 ALA 431 H -0.05 0.58 -0.10 -0.55 8.40 8.28 1zsqA1 ALA 431 HA -0.11 0.05 0.40 -0.75 4.34 3.93 1zsqA1 ALA 431 HB3 -0.13 0.01 0.12 -0.04 1.41 1.37 1zsqA1 MET 432 H -0.16 0.65 -0.14 -0.55 8.47 8.27 1zsqA1 MET 432 HA -0.56 -0.02 0.37 -0.75 4.52 3.55 1zsqA1 MET 432 HB2 -0.25 0.11 0.13 -0.04 2.15 2.10 1zsqA1 MET 432 HB3 -0.34 -0.07 0.01 -0.04 2.03 1.59 1zsqA1 MET 432 HG2 -0.26 -0.06 -0.05 -0.04 2.63 2.21 1zsqA1 MET 432 HG3 -0.18 0.14 0.02 -0.04 2.56 2.50 1zsqA1 MET 432 HE3 -0.10 0.00 -0.06 -0.04 2.10 1.90 1zsqA1 LEU 433 H -0.01 0.50 -0.23 -0.55 8.37 8.08 1zsqA1 LEU 433 HA 0.17 -0.00 0.31 -0.75 4.35 4.07 1zsqA1 LEU 433 HB2 0.15 0.14 0.16 -0.04 1.64 2.05 1zsqA1 LEU 433 HB3 0.22 -0.04 -0.13 -0.04 1.64 1.66 1zsqA1 LEU 433 HG 0.27 -0.00 -0.02 -0.04 1.64 1.84 1zsqA1 LEU 433 HD13 0.46 -0.03 -0.09 -0.04 0.93 1.22 1zsqA1 LEU 433 HD23 0.57 -0.00 -0.16 -0.04 0.89 1.26 1zsqA1 MET 434 H -0.09 0.40 -0.28 -0.55 8.47 7.95 1zsqA1 MET 434 HA -0.18 0.01 0.59 -0.75 4.52 4.19 1zsqA1 MET 434 HB2 -0.19 0.12 0.15 -0.04 2.15 2.20 1zsqA1 MET 434 HB3 -0.27 0.13 0.10 -0.04 2.03 1.95 1zsqA1 MET 434 HG2 -0.08 -0.08 -0.01 -0.04 2.63 2.42 1zsqA1 MET 434 HG3 -0.05 0.24 0.05 -0.04 2.56 2.76 1zsqA1 MET 434 HE3 0.01 -0.02 -0.16 -0.04 2.10 1.89 1zsqA1 LEU 435 H -0.30 0.44 -0.13 -0.55 8.37 7.83 1zsqA1 LEU 435 HA -0.25 0.04 0.71 -0.75 4.35 4.09 1zsqA1 LEU 435 HB2 -0.97 0.02 0.02 -0.04 1.64 0.67 1zsqA1 LEU 435 HB3 -0.61 -0.06 -0.07 -0.04 1.64 0.86 1zsqA1 LEU 435 HG -0.28 0.01 0.00 -0.04 1.64 1.33 1zsqA1 LEU 435 HD13 -0.43 -0.02 -0.18 -0.04 0.93 0.25 1zsqA1 LEU 435 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1zsqA1 ASP 436 H -0.23 0.67 -0.02 -0.55 8.40 8.28 1zsqA1 ASP 436 HA 0.00 0.21 1.03 -0.75 4.63 5.12 1zsqA1 ASP 436 HB2 -0.00 0.03 0.02 -0.04 2.71 2.71 1zsqA1 ASP 436 HB3 -0.02 -0.00 0.18 -0.04 2.70 2.81 1zsqA1 GLY 437 H -0.04 0.32 0.04 -0.55 8.43 8.21 1zsqA1 GLY 437 HA2 -0.12 0.11 0.43 -0.51 4.01 3.92 1zsqA1 GLY 437 HA3 -0.06 0.27 0.37 -0.51 4.01 4.08 1zsqA1 TYR 438 H 0.03 0.09 -0.34 -0.55 8.29 7.53 1zsqA1 TYR 438 HA -0.07 0.06 0.43 -0.75 4.56 4.23 1zsqA1 TYR 438 HB2 -0.13 0.07 0.09 -0.04 3.06 3.05 1zsqA1 TYR 438 HB3 -0.39 0.01 0.07 -0.04 2.98 2.63 1zsqA1 TYR 438 HD2 -0.39 0.03 -0.03 -0.04 7.15 6.72 1zsqA1 TYR 438 HE2 0.05 0.00 -0.05 -0.04 6.85 6.82 1zsqA1 TYR 439 H -0.18 0.27 -0.20 -0.55 8.29 7.63 1zsqA1 TYR 439 HA -0.15 -0.06 0.05 -0.75 4.56 3.66 1zsqA1 TYR 439 HB2 0.05 0.24 -0.06 -0.04 3.06 3.26 1zsqA1 TYR 439 HB3 0.11 -0.05 -0.02 -0.04 2.98 2.97 1zsqA1 TYR 439 HD2 -0.02 0.20 -0.10 -0.04 7.15 7.19 1zsqA1 TYR 439 HE2 0.16 -0.01 -0.04 -0.04 6.85 6.92 1zsqA1 ARG 440 H -0.00 0.32 -0.87 -0.55 8.46 7.36 1zsqA1 ARG 440 HA 0.26 0.07 0.65 -0.75 4.34 4.57 1zsqA1 ARG 440 HB2 -0.20 0.18 0.15 -0.04 1.90 1.99 1zsqA1 ARG 440 HB3 -0.49 0.03 0.22 -0.04 1.80 1.52 1zsqA1 ARG 440 HG2 -1.30 -0.07 -0.08 -0.04 1.67 0.18 1zsqA1 ARG 440 HG3 0.00 -0.08 -0.12 -0.04 1.67 1.43 1zsqA1 ARG 440 HD2 -0.19 0.61 0.01 -0.04 3.22 3.60 1zsqA1 ARG 440 HD3 -0.14 0.03 -0.03 -0.04 3.22 3.04 1zsqA1 THR 441 H -0.12 0.56 -0.13 -0.55 8.28 8.03 1zsqA1 THR 441 HA -0.38 0.10 0.74 -0.75 4.39 4.09 1zsqA1 THR 441 HB -0.17 -0.12 0.19 -0.04 4.32 4.17 1zsqA1 THR 441 HG23 -0.05 0.08 0.10 -0.04 1.22 1.31 1zsqA1 ILE 442 H -0.23 0.20 0.13 -0.55 8.25 7.80 1zsqA1 ILE 442 HA -0.18 0.13 0.39 -0.75 4.18 3.77 1zsqA1 ILE 442 HB -0.18 -0.03 0.10 -0.04 1.89 1.75 1zsqA1 ILE 442 HG12 -0.42 0.00 -0.09 -0.04 1.49 0.94 1zsqA1 ILE 442 HG13 -0.27 -0.06 -0.11 -0.04 1.21 0.73 1zsqA1 ILE 442 HG23 -0.33 0.01 -0.16 -0.04 0.93 0.41 1zsqA1 ILE 442 HD13 -0.12 0.05 -0.13 -0.04 0.88 0.63 1zsqA1 ARG 443 H -0.15 0.14 -0.05 -0.55 8.46 7.85 1zsqA1 ARG 443 HA -0.21 0.06 0.39 -0.75 4.34 3.83 1zsqA1 ARG 443 HB2 -0.08 0.02 0.06 -0.04 1.90 1.85 1zsqA1 ARG 443 HB3 -0.07 0.07 -0.02 -0.04 1.80 1.74 1zsqA1 ARG 443 HG2 -0.08 -0.00 -0.01 -0.04 1.67 1.54 1zsqA1 ARG 443 HG3 -0.08 -0.05 0.02 -0.04 1.67 1.51 1zsqA1 ARG 443 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 1zsqA1 ARG 443 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 1zsqA1 GLY 444 H -0.29 0.07 -0.35 -0.55 8.43 7.31 1zsqA1 GLY 444 HA2 -0.66 0.04 0.35 -0.51 4.01 3.24 1zsqA1 GLY 444 HA3 -0.88 0.34 0.16 -0.51 4.01 3.12 1zsqA1 PHE 445 H 0.05 0.51 -0.33 -0.55 8.34 8.03 1zsqA1 PHE 445 HA 0.06 0.10 0.51 -0.75 4.62 4.54 1zsqA1 PHE 445 HB2 0.24 0.27 0.09 -0.04 3.15 3.71 1zsqA1 PHE 445 HB3 -0.06 -0.01 0.09 -0.04 3.06 3.04 1zsqA1 PHE 445 HD2 0.15 0.10 -0.09 -0.04 7.28 7.40 1zsqA1 PHE 445 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.17 1zsqA1 PHE 445 HZ -0.35 -0.04 -0.09 -0.04 7.32 6.81 1zsqA1 GLU 446 H -0.21 0.43 -0.23 -0.55 8.60 8.04 1zsqA1 GLU 446 HA -0.95 -0.01 0.39 -0.75 4.29 2.97 1zsqA1 GLU 446 HB2 -0.62 0.17 0.13 -0.04 2.09 1.72 1zsqA1 GLU 446 HB3 -1.85 -0.11 0.00 -0.04 1.99 -0.01 1zsqA1 GLU 446 HG2 -1.97 -0.09 -0.01 -0.04 2.34 0.22 1zsqA1 GLU 446 HG3 -0.40 0.30 0.07 -0.04 2.34 2.28 1zsqA1 VAL 447 H -0.21 0.51 -0.29 -0.55 8.24 7.70 1zsqA1 VAL 447 HA -0.11 -0.04 0.38 -0.75 4.13 3.61 1zsqA1 VAL 447 HB 0.09 0.17 0.16 -0.04 2.12 2.50 1zsqA1 VAL 447 HG13 0.30 -0.02 -0.17 -0.04 0.97 1.04 1zsqA1 VAL 447 HG23 0.17 0.02 -0.04 -0.04 0.95 1.06 1zsqA1 LEU 448 H -0.11 0.53 -0.23 -0.55 8.37 8.02 1zsqA1 LEU 448 HA -0.22 0.00 0.37 -0.75 4.35 3.75 1zsqA1 LEU 448 HB2 -0.22 0.09 0.15 -0.04 1.64 1.61 1zsqA1 LEU 448 HB3 -0.36 0.16 0.15 -0.04 1.64 1.56 1zsqA1 LEU 448 HG -0.14 -0.09 -0.14 -0.04 1.64 1.22 1zsqA1 LEU 448 HD13 -0.72 -0.02 0.03 -0.04 0.93 0.18 1zsqA1 LEU 448 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 1zsqA1 VAL 449 H -0.24 0.49 -0.26 -0.55 8.24 7.68 1zsqA1 VAL 449 HA 0.22 0.02 0.44 -0.75 4.13 4.06 1zsqA1 VAL 449 HB 0.06 0.10 0.16 -0.04 2.12 2.40 1zsqA1 VAL 449 HG13 0.28 -0.02 -0.15 -0.04 0.97 1.03 1zsqA1 VAL 449 HG23 -0.09 0.04 -0.01 -0.04 0.95 0.86 1zsqA1 GLU 450 H -0.07 0.63 -0.02 -0.55 8.60 8.59 1zsqA1 GLU 450 HA 0.06 -0.02 0.45 -0.75 4.29 4.02 1zsqA1 GLU 450 HB2 -0.29 0.13 0.17 -0.04 2.09 2.06 1zsqA1 GLU 450 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.91 1zsqA1 GLU 450 HG2 0.20 0.13 0.10 -0.04 2.34 2.74 1zsqA1 GLU 450 HG3 0.16 -0.07 -0.01 -0.04 2.34 2.38 1zsqA1 LYS 451 H -0.30 0.54 -0.37 -0.55 8.42 7.74 1zsqA1 LYS 451 HA -0.27 0.04 0.59 -0.75 4.32 3.92 1zsqA1 LYS 451 HB2 -0.60 -0.02 0.03 -0.04 1.87 1.24 1zsqA1 LYS 451 HB3 -0.18 0.02 0.17 -0.04 1.79 1.76 1zsqA1 LYS 451 HG2 0.11 0.03 -0.28 -0.04 1.46 1.28 1zsqA1 LYS 451 HG3 0.14 -0.05 -0.04 -0.04 1.46 1.47 1zsqA1 LYS 451 HD2 0.13 -0.06 -0.07 -0.04 1.69 1.65 1zsqA1 LYS 451 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1zsqA1 LYS 451 HE2 0.12 -0.07 -0.05 -0.04 2.99 2.95 1zsqA1 LYS 451 HE3 0.25 0.04 -0.01 -0.04 2.99 3.23 1zsqA1 GLU 452 H -0.04 0.60 0.16 -0.55 8.60 8.78 1zsqA1 GLU 452 HA -0.05 0.13 0.56 -0.75 4.29 4.18 1zsqA1 GLU 452 HB2 -0.15 0.11 0.13 -0.04 2.09 2.14 1zsqA1 GLU 452 HB3 -0.45 -0.06 0.09 -0.04 1.99 1.54 1zsqA1 GLU 452 HG2 -0.16 0.00 0.05 -0.04 2.34 2.19 1zsqA1 GLU 452 HG3 -0.24 -0.05 -0.03 -0.04 2.34 1.98 1zsqA1 TRP 453 H 0.28 0.32 -0.21 -0.55 7.97 7.81 1zsqA1 TRP 453 HA 0.12 0.17 1.00 -0.75 4.62 5.15 1zsqA1 TRP 453 HB2 0.15 0.19 0.21 -0.04 3.23 3.75 1zsqA1 TRP 453 HB3 0.36 -0.04 -0.00 -0.04 3.23 3.51 1zsqA1 TRP 453 HD1 -0.19 0.09 -0.05 -0.04 7.22 7.02 1zsqA1 TRP 453 HE1 -1.25 0.02 -0.13 -0.04 10.20 8.79 1zsqA1 TRP 453 HE3 -0.90 0.02 -0.01 -0.04 7.59 6.65 1zsqA1 TRP 453 HZ2 -0.62 0.01 -0.21 -0.04 7.44 6.58 1zsqA1 TRP 453 HZ3 -1.21 -0.11 -0.10 -0.04 7.13 5.66 1zsqA1 TRP 453 HH2 -0.06 -0.01 -0.22 -0.04 7.19 6.86 1zsqA1 LEU 454 H 0.32 0.51 0.11 -0.55 8.37 8.76 1zsqA1 LEU 454 HA 0.37 0.12 0.45 -0.75 4.35 4.54 1zsqA1 LEU 454 HB2 0.12 0.09 0.28 -0.04 1.64 2.10 1zsqA1 LEU 454 HB3 0.12 0.00 0.04 -0.04 1.64 1.76 1zsqA1 LEU 454 HG 0.10 -0.06 -0.04 -0.04 1.64 1.60 1zsqA1 LEU 454 HD13 -0.15 -0.04 -0.04 -0.04 0.93 0.65 1zsqA1 LEU 454 HD23 -0.27 0.02 0.02 -0.04 0.89 0.62 1zsqA1 SER 455 H 0.13 0.63 0.13 -0.55 8.46 8.81 1zsqA1 SER 455 HA 0.10 -0.06 0.35 -0.75 4.49 4.12 1zsqA1 SER 455 HB2 0.08 -0.15 0.16 -0.04 3.95 4.00 1zsqA1 SER 455 HB3 0.17 0.07 0.23 -0.04 3.93 4.36 1zsqA1 PHE 456 H 0.25 0.09 -0.61 -0.55 8.34 7.52 1zsqA1 PHE 456 HA -0.01 0.16 0.67 -0.75 4.62 4.68 1zsqA1 PHE 456 HB2 -0.07 0.06 -0.03 -0.04 3.15 3.07 1zsqA1 PHE 456 HB3 -0.07 -0.03 0.13 -0.04 3.06 3.05 1zsqA1 PHE 456 HD2 -0.27 0.19 0.03 -0.04 7.28 7.20 1zsqA1 PHE 456 HE2 -0.31 -0.01 -0.03 -0.04 7.38 6.98 1zsqA1 PHE 456 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 1zsqA1 GLY 457 H 0.21 0.32 -0.41 -0.55 8.43 8.00 1zsqA1 GLY 457 HA2 0.13 0.00 0.28 -0.51 4.01 3.91 1zsqA1 GLY 457 HA3 0.24 0.19 0.63 -0.51 4.01 4.56 1zsqA1 HIS 458 H 0.27 0.46 0.03 -0.55 8.41 8.62 1zsqA1 HIS 458 HA -0.12 -0.06 0.51 -0.75 4.63 4.20 1zsqA1 HIS 458 HB2 -0.04 0.09 0.21 -0.04 3.26 3.49 1zsqA1 HIS 458 HB3 0.12 0.02 0.15 -0.04 3.20 3.44 1zsqA1 HIS 458 HD2 -0.00 0.26 0.24 -0.04 6.97 7.42 1zsqA1 HIS 458 HE1 -0.20 -0.05 -0.03 -0.04 7.75 7.42 1zsqA1 ARG 459 H -0.83 0.06 0.23 -0.55 8.46 7.36 1zsqA1 ARG 459 HA -0.21 0.13 0.70 -0.75 4.34 4.20 1zsqA1 ARG 459 HB2 -0.63 -0.08 0.26 -0.04 1.90 1.42 1zsqA1 ARG 459 HB3 -0.36 -0.13 0.18 -0.04 1.80 1.45 1zsqA1 ARG 459 HG2 -0.66 0.16 0.14 -0.04 1.67 1.26 1zsqA1 ARG 459 HG3 -1.65 0.10 0.20 -0.04 1.67 0.28 1zsqA1 ARG 459 HD2 -0.44 -0.05 0.06 -0.04 3.22 2.76 1zsqA1 ARG 459 HD3 -1.21 0.04 0.06 -0.04 3.22 2.07 1zsqA1 PHE 460 H 0.26 0.60 0.28 -0.55 8.34 8.94 1zsqA1 PHE 460 HA 0.08 -0.05 0.37 -0.75 4.62 4.25 1zsqA1 PHE 460 HB2 0.15 0.24 0.09 -0.04 3.15 3.59 1zsqA1 PHE 460 HB3 0.19 0.18 0.01 -0.04 3.06 3.40 1zsqA1 PHE 460 HD2 0.05 0.15 0.02 -0.04 7.28 7.46 1zsqA1 PHE 460 HE2 -0.57 -0.06 -0.19 -0.04 7.38 6.52 1zsqA1 PHE 460 HZ -0.67 -0.06 -0.07 -0.04 7.32 6.48 1zsqA1 GLN 461 H 0.18 0.33 -0.13 -0.55 8.47 8.30 1zsqA1 GLN 461 HA -0.19 0.10 0.43 -0.75 4.36 3.94 1zsqA1 GLN 461 HB2 0.26 -0.05 0.06 -0.04 2.15 2.38 1zsqA1 GLN 461 HB3 0.09 -0.05 -0.07 -0.04 2.02 1.96 1zsqA1 GLN 461 HG2 0.10 0.03 -0.10 -0.04 2.40 2.40 1zsqA1 GLN 461 HG3 0.16 -0.05 0.14 -0.04 2.39 2.60 1zsqA1 GLN 461 HE21 0.18 0.01 0.01 -0.04 6.97 7.12 1zsqA1 GLN 461 HE22 0.18 0.16 -0.00 -0.04 7.69 7.98 1zsqA1 LEU 462 H -0.06 0.09 -0.44 -0.55 8.37 7.42 1zsqA1 LEU 462 HA -0.03 0.12 0.50 -0.75 4.35 4.19 1zsqA1 LEU 462 HB2 -0.07 -0.05 0.02 -0.04 1.64 1.50 1zsqA1 LEU 462 HB3 -0.14 0.07 0.07 -0.04 1.64 1.59 1zsqA1 LEU 462 HG -0.04 0.03 -0.15 -0.04 1.64 1.44 1zsqA1 LEU 462 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 1zsqA1 LEU 462 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.75 1zsqA1 ARG 463 H -0.11 0.47 -0.01 -0.55 8.46 8.26 1zsqA1 ARG 463 HA -0.03 0.31 0.62 -0.75 4.34 4.49 1zsqA1 ARG 463 HB2 -0.06 0.06 0.17 -0.04 1.90 2.03 1zsqA1 ARG 463 HB3 0.04 -0.02 0.22 -0.04 1.80 2.00 1zsqA1 ARG 463 HG2 -0.26 0.05 0.15 -0.04 1.67 1.57 1zsqA1 ARG 463 HG3 -0.44 -0.15 0.02 -0.04 1.67 1.06 1zsqA1 ARG 463 HD2 0.00 -0.15 0.11 -0.04 3.22 3.15 1zsqA1 ARG 463 HD3 -0.04 0.46 0.17 -0.04 3.22 3.77 1zsqA1 VAL 464 H -0.09 0.36 -0.22 -0.55 8.24 7.75 1zsqA1 VAL 464 HA 0.09 0.12 0.85 -0.75 4.13 4.45 1zsqA1 VAL 464 HB -0.49 0.01 0.09 -0.04 2.12 1.68 1zsqA1 VAL 464 HG13 0.26 0.02 -0.12 -0.04 0.97 1.09 1zsqA1 VAL 464 HG23 0.16 -0.02 -0.04 -0.04 0.95 1.01 1zsqA1 GLY 465 H -0.11 0.32 -0.08 -0.55 8.43 8.02 1zsqA1 GLY 465 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1zsqA1 GLY 465 HA3 0.04 0.12 0.52 -0.51 4.01 4.18 1zsqA1 HIS 466 H -0.18 0.08 0.10 -0.55 8.41 7.86 1zsqA1 HIS 466 HA 0.13 0.12 0.32 -0.75 4.63 4.45 1zsqA1 HIS 466 HB2 0.12 -0.09 0.15 -0.04 3.26 3.39 1zsqA1 HIS 466 HB3 0.13 0.00 0.03 -0.04 3.20 3.32 1zsqA1 HIS 466 HD2 0.14 -0.21 0.11 -0.04 6.97 6.96 1zsqA1 HIS 466 HE1 0.17 0.41 0.11 -0.04 7.75 8.39 1zsqA1 GLY 467 H 0.21 0.25 0.25 -0.55 8.43 8.59 1zsqA1 GLY 467 HA2 0.17 0.40 0.48 -0.51 4.01 4.56 1zsqA1 GLY 467 HA3 0.16 -0.17 0.38 -0.51 4.01 3.87 1zsqA1 ASP 468 H 0.25 0.60 -0.18 -0.55 8.40 8.53 1zsqA1 ASP 468 HA 0.07 -0.01 0.88 -0.75 4.63 4.82 1zsqA1 ASP 468 HB2 0.08 0.08 -0.16 -0.04 2.71 2.67 1zsqA1 ASP 468 HB3 0.07 0.15 0.04 -0.04 2.70 2.91 1zsqA1 LYS 469 H -0.18 0.13 0.17 -0.55 8.42 7.98 1zsqA1 LYS 469 HA -1.38 0.29 0.43 -0.75 4.32 2.90 1zsqA1 LYS 469 HB2 -0.69 0.01 0.17 -0.04 1.87 1.31 1zsqA1 LYS 469 HB3 -0.51 0.08 0.14 -0.04 1.79 1.46 1zsqA1 LYS 469 HG2 -0.19 -0.06 -0.12 -0.04 1.46 1.04 1zsqA1 LYS 469 HG3 -0.19 -0.06 -0.11 -0.04 1.46 1.06 1zsqA1 LYS 469 HD2 -0.11 0.01 0.02 -0.04 1.69 1.56 1zsqA1 LYS 469 HD3 -0.11 0.06 0.06 -0.04 1.68 1.65 1zsqA1 LYS 469 HE2 -0.08 -0.04 0.01 -0.04 2.99 2.85 1zsqA1 LYS 469 HE3 -0.07 -0.06 -0.01 -0.04 2.99 2.81 1zsqA1 ASN 470 H -0.13 0.08 -0.41 -0.55 8.53 7.52 1zsqA1 ASN 470 HA -0.21 0.07 0.60 -0.75 4.76 4.47 1zsqA1 ASN 470 HB2 -0.07 0.05 0.15 -0.04 2.88 2.97 1zsqA1 ASN 470 HB3 -0.11 -0.08 0.12 -0.04 2.79 2.68 1zsqA1 ASN 470 HD21 -0.05 0.04 0.01 -0.04 7.03 6.99 1zsqA1 ASN 470 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 1zsqA1 HIS 471 H -0.14 0.47 0.15 -0.55 8.41 8.36 1zsqA1 HIS 471 HA -0.02 0.17 0.32 -0.75 4.63 4.35 1zsqA1 HIS 471 HB2 -0.00 -0.03 -0.00 -0.04 3.26 3.19 1zsqA1 HIS 471 HB3 -0.04 0.23 -0.01 -0.04 3.20 3.34 1zsqA1 HIS 471 HD2 -0.00 0.00 -0.25 -0.04 6.97 6.67 1zsqA1 HIS 471 HE1 -0.03 -0.01 0.05 -0.04 7.75 7.72 1zsqA1 ALA 472 H -0.46 0.03 -0.31 -0.55 8.40 7.11 1zsqA1 ALA 472 HA 0.01 0.22 0.63 -0.75 4.34 4.46 1zsqA1 ALA 472 HB3 -0.13 -0.01 0.03 -0.04 1.41 1.26 1zsqA1 ASP 473 H -0.06 0.44 -0.34 -0.55 8.40 7.89 1zsqA1 ASP 473 HA -0.02 -0.07 0.38 -0.75 4.63 4.17 1zsqA1 ASP 473 HB2 -0.03 0.14 0.16 -0.04 2.71 2.94 1zsqA1 ASP 473 HB3 0.00 0.10 0.10 -0.04 2.70 2.87 1zsqA1 ALA 474 H 0.03 0.09 0.21 -0.55 8.40 8.18 1zsqA1 ALA 474 HA 0.11 0.23 0.48 -0.75 4.34 4.40 1zsqA1 ALA 474 HB3 0.08 -0.01 0.15 -0.04 1.41 1.58 1zsqA1 ASP 475 H 0.05 0.04 -0.51 -0.55 8.40 7.44 1zsqA1 ASP 475 HA 0.06 0.04 0.61 -0.75 4.63 4.59 1zsqA1 ASP 475 HB2 0.02 0.01 -0.01 -0.04 2.71 2.69 1zsqA1 ASP 475 HB3 -0.01 0.03 -0.10 -0.04 2.70 2.58 1zsqA1 ARG 476 H 0.05 0.29 -0.24 -0.55 8.46 8.01 1zsqA1 ARG 476 HA 0.03 0.20 0.70 -0.75 4.34 4.52 1zsqA1 ARG 476 HB2 0.06 0.03 0.08 -0.04 1.90 2.03 1zsqA1 ARG 476 HB3 0.06 0.04 -0.01 -0.04 1.80 1.84 1zsqA1 ARG 476 HG2 0.02 0.09 -0.20 -0.04 1.67 1.54 1zsqA1 ARG 476 HG3 0.03 -0.07 -0.01 -0.04 1.67 1.59 1zsqA1 ARG 476 HD2 0.05 0.03 -0.02 -0.04 3.22 3.23 1zsqA1 ARG 476 HD3 0.04 0.13 -0.20 -0.04 3.22 3.15 1zsqA1 SER 477 H 0.08 0.48 0.36 -0.55 8.46 8.83 1zsqA1 SER 477 HA 0.11 0.13 0.57 -0.75 4.49 4.55 1zsqA1 SER 477 HB2 0.02 0.18 -0.31 -0.04 3.95 3.79 1zsqA1 SER 477 HB3 0.06 -0.11 0.00 -0.04 3.93 3.84 1zsqA1 PRO 478 HA 0.24 0.14 0.51 -0.51 4.44 4.82 1zsqA1 PRO 478 HB2 0.43 -0.08 0.17 -0.04 2.28 2.77 1zsqA1 PRO 478 HB3 0.27 0.16 0.09 -0.04 2.02 2.50 1zsqA1 PRO 478 HG2 0.42 -0.06 -0.09 -0.04 2.03 2.26 1zsqA1 PRO 478 HG3 0.43 0.12 -0.01 -0.04 2.03 2.54 1zsqA1 PRO 478 HD2 0.19 0.04 -0.05 -0.04 3.68 3.82 1zsqA1 PRO 478 HD3 0.19 0.24 0.09 -0.04 3.65 4.13 1zsqA1 VAL 479 H 0.22 0.53 -0.26 -0.55 8.24 8.19 1zsqA1 VAL 479 HA 0.23 0.06 0.31 -0.75 4.13 3.97 1zsqA1 VAL 479 HB 0.52 0.07 0.11 -0.04 2.12 2.78 1zsqA1 VAL 479 HG13 0.49 -0.02 -0.14 -0.04 0.97 1.26 1zsqA1 VAL 479 HG23 0.19 0.00 -0.04 -0.04 0.95 1.06 1zsqA1 PHE 480 H 0.24 0.21 -0.01 -0.55 8.34 8.23 1zsqA1 PHE 480 HA -0.61 0.10 0.41 -0.75 4.62 3.76 1zsqA1 PHE 480 HB2 -0.54 0.05 0.05 -0.04 3.15 2.67 1zsqA1 PHE 480 HB3 -0.19 0.04 -0.00 -0.04 3.06 2.87 1zsqA1 PHE 480 HD2 -1.58 0.02 -0.11 -0.04 7.28 5.57 1zsqA1 PHE 480 HE2 -0.80 0.02 -0.10 -0.04 7.38 6.46 1zsqA1 PHE 480 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 1zsqA1 LEU 481 H 0.14 0.08 -0.35 -0.55 8.37 7.70 1zsqA1 LEU 481 HA -0.12 0.06 0.38 -0.75 4.35 3.92 1zsqA1 LEU 481 HB2 0.10 0.06 0.05 -0.04 1.64 1.81 1zsqA1 LEU 481 HB3 0.26 0.06 0.08 -0.04 1.64 2.00 1zsqA1 LEU 481 HG 0.44 -0.03 -0.35 -0.04 1.64 1.66 1zsqA1 LEU 481 HD13 -0.30 -0.01 -0.02 -0.04 0.93 0.56 1zsqA1 LEU 481 HD23 0.33 0.02 -0.03 -0.04 0.89 1.17 1zsqA1 GLN 482 H 0.22 0.61 -0.17 -0.55 8.47 8.57 1zsqA1 GLN 482 HA 0.24 -0.01 0.36 -0.75 4.36 4.19 1zsqA1 GLN 482 HB2 0.13 0.14 0.09 -0.04 2.15 2.47 1zsqA1 GLN 482 HB3 0.00 -0.05 -0.08 -0.04 2.02 1.85 1zsqA1 GLN 482 HG2 -0.44 -0.05 -0.01 -0.04 2.40 1.86 1zsqA1 GLN 482 HG3 0.22 0.24 0.04 -0.04 2.39 2.84 1zsqA1 GLN 482 HE21 -0.27 -0.04 -0.07 -0.04 6.97 6.55 1zsqA1 GLN 482 HE22 -0.84 0.01 -0.05 -0.04 7.69 6.78 1zsqA1 PHE 483 H 0.13 0.39 -0.28 -0.55 8.34 8.03 1zsqA1 PHE 483 HA 0.03 0.02 0.43 -0.75 4.62 4.34 1zsqA1 PHE 483 HB2 0.25 -0.03 0.06 -0.04 3.15 3.39 1zsqA1 PHE 483 HB3 -0.58 0.12 0.18 -0.04 3.06 2.73 1zsqA1 PHE 483 HD2 -0.66 0.01 -0.04 -0.04 7.28 6.55 1zsqA1 PHE 483 HE2 -0.12 0.01 -0.18 -0.04 7.38 7.05 1zsqA1 PHE 483 HZ -0.03 0.04 -0.14 -0.04 7.32 7.15 1zsqA1 ILE 484 H -0.41 0.62 -0.09 -0.55 8.25 7.81 1zsqA1 ILE 484 HA -0.68 0.01 0.35 -0.75 4.18 3.11 1zsqA1 ILE 484 HB -0.25 0.11 0.11 -0.04 1.89 1.82 1zsqA1 ILE 484 HG12 -1.15 0.17 0.02 -0.04 1.49 0.49 1zsqA1 ILE 484 HG13 -0.54 -0.02 -0.06 -0.04 1.21 0.55 1zsqA1 ILE 484 HG23 -0.09 -0.00 -0.10 -0.04 0.93 0.70 1zsqA1 ILE 484 HD13 -0.45 -0.02 -0.06 -0.04 0.88 0.31 1zsqA1 ASP 485 H 0.02 0.61 -0.20 -0.55 8.40 8.28 1zsqA1 ASP 485 HA 0.10 -0.03 0.42 -0.75 4.63 4.36 1zsqA1 ASP 485 HB2 0.50 0.04 0.07 -0.04 2.71 3.29 1zsqA1 ASP 485 HB3 0.24 0.17 0.16 -0.04 2.70 3.23 1zsqA1 CYS 486 H -0.03 0.64 -0.12 -0.55 8.50 8.44 1zsqA1 CYS 486 HA -0.01 -0.03 0.39 -0.75 4.58 4.18 1zsqA1 CYS 486 HB2 -0.02 0.19 0.15 -0.04 2.97 3.25 1zsqA1 CYS 486 HB3 0.01 -0.04 -0.02 -0.04 2.97 2.87 1zsqA1 VAL 487 H -0.35 0.47 -0.25 -0.55 8.24 7.56 1zsqA1 VAL 487 HA -0.22 0.06 0.41 -0.75 4.13 3.62 1zsqA1 VAL 487 HB -0.44 0.09 0.14 -0.04 2.12 1.87 1zsqA1 VAL 487 HG13 -0.38 -0.01 -0.16 -0.04 0.97 0.38 1zsqA1 VAL 487 HG23 -0.61 0.07 -0.05 -0.04 0.95 0.31 1zsqA1 TRP 488 H -0.29 0.64 -0.10 -0.55 7.97 7.67 1zsqA1 TRP 488 HA -0.54 -0.00 0.36 -0.75 4.62 3.68 1zsqA1 TRP 488 HB2 -1.55 -0.01 0.09 -0.04 3.23 1.72 1zsqA1 TRP 488 HB3 -1.14 0.15 0.17 -0.04 3.23 2.36 1zsqA1 TRP 488 HD1 -0.48 -0.02 -0.00 -0.04 7.22 6.67 1zsqA1 TRP 488 HE1 -0.10 0.00 -0.03 -0.04 10.20 10.03 1zsqA1 TRP 488 HE3 -0.38 0.13 -0.08 -0.04 7.59 7.22 1zsqA1 TRP 488 HZ2 0.06 0.03 -0.04 -0.04 7.44 7.45 1zsqA1 TRP 488 HZ3 0.09 0.08 -0.22 -0.04 7.13 7.03 1zsqA1 TRP 488 HH2 0.11 0.03 -0.17 -0.04 7.19 7.13 1zsqA1 GLN 489 H -0.15 0.53 -0.21 -0.55 8.47 8.09 1zsqA1 GLN 489 HA -0.64 -0.03 0.40 -0.75 4.36 3.33 1zsqA1 GLN 489 HB2 -0.09 0.19 0.10 -0.04 2.15 2.30 1zsqA1 GLN 489 HB3 -0.11 -0.03 0.02 -0.04 2.02 1.86 1zsqA1 GLN 489 HG2 0.10 0.31 0.03 -0.04 2.40 2.80 1zsqA1 GLN 489 HG3 0.05 -0.06 -0.03 -0.04 2.39 2.32 1zsqA1 GLN 489 HE21 0.47 0.51 0.15 -0.04 6.97 8.06 1zsqA1 GLN 489 HE22 0.40 -0.05 -0.02 -0.04 7.69 7.98 1zsqA1 MET 490 H -0.23 0.47 -0.26 -0.55 8.47 7.90 1zsqA1 MET 490 HA 0.03 -0.01 0.43 -0.75 4.52 4.22 1zsqA1 MET 490 HB2 -0.15 0.16 0.11 -0.04 2.15 2.23 1zsqA1 MET 490 HB3 0.27 -0.02 -0.04 -0.04 2.03 2.21 1zsqA1 MET 490 HG2 0.08 -0.08 -0.03 -0.04 2.63 2.55 1zsqA1 MET 490 HG3 -0.03 0.21 0.06 -0.04 2.56 2.77 1zsqA1 MET 490 HE3 0.06 0.00 -0.09 -0.04 2.10 2.03 1zsqA1 THR 491 H -0.51 0.47 -0.20 -0.55 8.28 7.49 1zsqA1 THR 491 HA -0.24 0.07 0.27 -0.75 4.39 3.74 1zsqA1 THR 491 HB -0.57 0.10 0.14 -0.04 4.32 3.95 1zsqA1 THR 491 HG23 -0.45 0.01 -0.12 -0.04 1.22 0.61 1zsqA1 ARG 492 H -0.72 0.41 -0.36 -0.55 8.46 7.25 1zsqA1 ARG 492 HA -0.40 -0.01 0.38 -0.75 4.34 3.56 1zsqA1 ARG 492 HB2 -0.63 0.19 0.17 -0.04 1.90 1.59 1zsqA1 ARG 492 HB3 -0.45 -0.05 -0.01 -0.04 1.80 1.26 1zsqA1 ARG 492 HG2 -1.89 0.11 0.02 -0.04 1.67 -0.14 1zsqA1 ARG 492 HG3 -2.11 -0.09 -0.03 -0.04 1.67 -0.61 1zsqA1 ARG 492 HD2 -0.34 0.00 -0.02 -0.04 3.22 2.82 1zsqA1 ARG 492 HD3 -0.30 -0.11 -0.04 -0.04 3.22 2.73 1zsqA1 GLN 493 H -0.33 0.40 -0.10 -0.55 8.47 7.88 1zsqA1 GLN 493 HA -0.36 0.03 0.48 -0.75 4.36 3.75 1zsqA1 GLN 493 HB2 -0.41 0.05 0.14 -0.04 2.15 1.90 1zsqA1 GLN 493 HB3 -0.78 -0.08 0.10 -0.04 2.02 1.22 1zsqA1 GLN 493 HG2 -0.21 -0.01 0.08 -0.04 2.40 2.21 1zsqA1 GLN 493 HG3 -0.24 0.19 0.14 -0.04 2.39 2.43 1zsqA1 GLN 493 HE21 -0.02 0.25 0.09 -0.04 6.97 7.25 1zsqA1 GLN 493 HE22 -0.07 0.10 0.02 -0.04 7.69 7.71 1zsqA1 PHE 494 H -0.10 0.49 -0.43 -0.55 8.34 7.74 1zsqA1 PHE 494 HA -0.10 0.13 0.83 -0.75 4.62 4.73 1zsqA1 PHE 494 HB2 0.00 0.08 0.09 -0.04 3.15 3.28 1zsqA1 PHE 494 HB3 -0.39 -0.15 0.10 -0.04 3.06 2.58 1zsqA1 PHE 494 HD2 -0.03 0.04 -0.02 -0.04 7.28 7.23 1zsqA1 PHE 494 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.26 1zsqA1 PHE 494 HZ 0.06 0.08 -0.36 -0.04 7.32 7.06 1zsqA1 PRO 495 HA -0.03 0.18 0.45 -0.51 4.44 4.53 1zsqA1 PRO 495 HB2 -0.02 -0.05 0.07 -0.04 2.28 2.23 1zsqA1 PRO 495 HB3 -0.06 0.07 0.14 -0.04 2.02 2.12 1zsqA1 PRO 495 HG2 -0.01 -0.04 -0.01 -0.04 2.03 1.93 1zsqA1 PRO 495 HG3 -0.05 0.02 0.04 -0.04 2.03 2.00 1zsqA1 PRO 495 HD2 -0.08 0.14 -0.04 -0.04 3.68 3.66 1zsqA1 PRO 495 HD3 -0.14 0.43 -0.23 -0.04 3.65 3.66 1zsqA1 THR 496 H -0.03 0.04 -0.50 -0.55 8.28 7.25 1zsqA1 THR 496 HA 0.01 0.25 0.84 -0.75 4.39 4.73 1zsqA1 THR 496 HB -0.01 0.02 0.06 -0.04 4.32 4.35 1zsqA1 THR 496 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.01 1zsqA1 ALA 497 H -0.17 0.38 -0.08 -0.55 8.40 7.98 1zsqA1 ALA 497 HA -0.46 0.06 0.39 -0.75 4.34 3.58 1zsqA1 ALA 497 HB3 -0.95 0.03 0.02 -0.04 1.41 0.46 1zsqA1 PHE 498 H 0.00 0.16 -0.22 -0.55 8.34 7.72 1zsqA1 PHE 498 HA -0.40 0.30 1.07 -0.75 4.62 4.83 1zsqA1 PHE 498 HB2 -0.64 0.06 0.04 -0.04 3.15 2.57 1zsqA1 PHE 498 HB3 -1.68 -0.09 0.04 -0.04 3.06 1.28 1zsqA1 PHE 498 HD2 -0.37 0.07 -0.01 -0.04 7.28 6.92 1zsqA1 PHE 498 HE2 -0.03 0.03 -0.21 -0.04 7.38 7.14 1zsqA1 PHE 498 HZ -0.10 -0.01 -0.15 -0.04 7.32 7.02 1zsqA1 GLU 499 H -0.78 0.61 0.31 -0.55 8.60 8.19 1zsqA1 GLU 499 HA -0.77 0.13 0.55 -0.75 4.29 3.45 1zsqA1 GLU 499 HB2 -1.70 0.09 0.16 -0.04 2.09 0.60 1zsqA1 GLU 499 HB3 -0.60 -0.18 0.25 -0.04 1.99 1.42 1zsqA1 GLU 499 HG2 -0.29 -0.02 -0.00 -0.04 2.34 1.98 1zsqA1 GLU 499 HG3 -0.37 0.12 0.12 -0.04 2.34 2.18 1zsqA1 PHE 500 H -0.95 0.11 -0.10 -0.55 8.34 6.84 1zsqA1 PHE 500 HA -0.28 0.39 0.90 -0.75 4.62 4.88 1zsqA1 PHE 500 HB2 -0.77 -0.03 0.09 -0.04 3.15 2.40 1zsqA1 PHE 500 HB3 -1.14 -0.10 0.03 -0.04 3.06 1.82 1zsqA1 PHE 500 HD2 -0.30 0.00 -0.36 -0.04 7.28 6.58 1zsqA1 PHE 500 HE2 -0.36 0.07 -0.11 -0.04 7.38 6.94 1zsqA1 PHE 500 HZ -0.59 0.03 -0.07 -0.04 7.32 6.65 1zsqA1 ASN 501 H 0.23 0.28 0.15 -0.55 8.53 8.65 1zsqA1 ASN 501 HA 0.11 0.31 0.80 -0.75 4.76 5.23 1zsqA1 ASN 501 HB2 0.15 -0.14 0.13 -0.04 2.88 2.98 1zsqA1 ASN 501 HB3 0.09 0.17 -0.26 -0.04 2.79 2.75 1zsqA1 ASN 501 HD21 0.07 0.75 0.18 -0.04 7.03 7.99 1zsqA1 ASN 501 HD22 0.06 0.11 -0.12 -0.04 7.74 7.76 1zsqA1 GLU 502 H 0.22 0.26 0.13 -0.55 8.60 8.66 1zsqA1 GLU 502 HA 0.32 0.09 0.40 -0.75 4.29 4.35 1zsqA1 GLU 502 HB2 0.35 0.09 0.12 -0.04 2.09 2.61 1zsqA1 GLU 502 HB3 0.28 0.02 0.11 -0.04 1.99 2.35 1zsqA1 GLU 502 HG2 0.39 -0.04 -0.17 -0.04 2.34 2.48 1zsqA1 GLU 502 HG3 0.47 -0.00 0.00 -0.04 2.34 2.77 1zsqA1 TYR 503 H 0.34 0.18 -0.11 -0.55 8.29 8.15 1zsqA1 TYR 503 HA 0.14 0.07 0.34 -0.75 4.56 4.36 1zsqA1 TYR 503 HB2 0.06 0.03 0.10 -0.04 3.06 3.22 1zsqA1 TYR 503 HB3 0.10 0.11 0.03 -0.04 2.98 3.17 1zsqA1 TYR 503 HD2 -0.21 0.02 -0.15 -0.04 7.15 6.77 1zsqA1 TYR 503 HE2 -0.20 0.02 -0.06 -0.04 6.85 6.56 1zsqA1 PHE 504 H 0.50 0.19 -0.52 -0.55 8.34 7.96 1zsqA1 PHE 504 HA 0.38 0.04 0.41 -0.75 4.62 4.70 1zsqA1 PHE 504 HB2 0.38 0.00 0.16 -0.04 3.15 3.65 1zsqA1 PHE 504 HB3 0.17 0.36 0.15 -0.04 3.06 3.70 1zsqA1 PHE 504 HD2 -0.50 0.04 -0.09 -0.04 7.28 6.69 1zsqA1 PHE 504 HE2 -0.75 -0.00 -0.09 -0.04 7.38 6.50 1zsqA1 PHE 504 HZ -0.14 0.01 -0.07 -0.04 7.32 7.07 1zsqA1 LEU 505 H 0.23 0.35 -0.14 -0.55 8.37 8.27 1zsqA1 LEU 505 HA -0.22 0.03 0.41 -0.75 4.35 3.82 1zsqA1 LEU 505 HB2 0.25 0.10 0.13 -0.04 1.64 2.08 1zsqA1 LEU 505 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.64 1zsqA1 LEU 505 HG 0.09 0.12 -0.05 -0.04 1.64 1.76 1zsqA1 LEU 505 HD13 -0.11 0.02 -0.10 -0.04 0.93 0.69 1zsqA1 LEU 505 HD23 -0.53 -0.01 -0.09 -0.04 0.89 0.23 1zsqA1 ILE 506 H 0.11 0.61 -0.06 -0.55 8.25 8.36 1zsqA1 ILE 506 HA -0.14 0.04 0.44 -0.75 4.18 3.77 1zsqA1 ILE 506 HB -0.05 0.05 0.05 -0.04 1.89 1.90 1zsqA1 ILE 506 HG12 -0.31 -0.05 -0.09 -0.04 1.49 1.00 1zsqA1 ILE 506 HG13 0.23 0.08 -0.05 -0.04 1.21 1.43 1zsqA1 ILE 506 HG23 -0.11 0.01 -0.08 -0.04 0.93 0.70 1zsqA1 ILE 506 HD13 -0.12 0.00 -0.15 -0.04 0.88 0.57 1zsqA1 THR 507 H -0.12 0.52 -0.28 -0.55 8.28 7.85 1zsqA1 THR 507 HA -0.10 0.03 0.41 -0.75 4.39 3.98 1zsqA1 THR 507 HB -0.02 0.11 0.15 -0.04 4.32 4.52 1zsqA1 THR 507 HG23 0.30 -0.03 -0.10 -0.04 1.22 1.34 1zsqA1 ILE 508 H -0.18 0.50 -0.25 -0.55 8.25 7.77 1zsqA1 ILE 508 HA -0.02 -0.04 0.35 -0.75 4.18 3.71 1zsqA1 ILE 508 HB -0.16 0.19 0.15 -0.04 1.89 2.02 1zsqA1 ILE 508 HG12 -0.04 -0.12 -0.02 -0.04 1.49 1.27 1zsqA1 ILE 508 HG13 -0.57 0.26 0.07 -0.04 1.21 0.92 1zsqA1 ILE 508 HG23 0.19 -0.02 -0.18 -0.04 0.93 0.88 1zsqA1 ILE 508 HD13 -0.33 -0.02 -0.09 -0.04 0.88 0.40 1zsqA1 LEU 509 H -0.15 0.44 -0.30 -0.55 8.37 7.82 1zsqA1 LEU 509 HA -0.28 0.00 0.40 -0.75 4.35 3.71 1zsqA1 LEU 509 HB2 -0.27 0.12 0.12 -0.04 1.64 1.57 1zsqA1 LEU 509 HB3 -0.37 -0.02 -0.00 -0.04 1.64 1.21 1zsqA1 LEU 509 HG -0.24 0.18 0.03 -0.04 1.64 1.57 1zsqA1 LEU 509 HD13 -0.86 -0.02 -0.08 -0.04 0.93 -0.07 1zsqA1 LEU 509 HD23 -0.30 -0.02 -0.06 -0.04 0.89 0.47 1zsqA1 ASP 510 H -0.13 0.50 -0.23 -0.55 8.40 7.99 1zsqA1 ASP 510 HA -0.02 0.08 0.54 -0.75 4.63 4.48 1zsqA1 ASP 510 HB2 -0.22 0.09 0.20 -0.04 2.71 2.73 1zsqA1 ASP 510 HB3 -0.22 -0.08 0.04 -0.04 2.70 2.40 1zsqA1 HIS 511 H -0.10 0.60 -0.11 -0.55 8.41 8.25 1zsqA1 HIS 511 HA 0.09 -0.05 0.59 -0.75 4.63 4.50 1zsqA1 HIS 511 HB2 0.00 0.15 0.09 -0.04 3.26 3.46 1zsqA1 HIS 511 HB3 0.16 -0.15 0.07 -0.04 3.20 3.24 1zsqA1 HIS 511 HD2 0.04 0.06 -0.04 -0.04 6.97 6.99 1zsqA1 HIS 511 HE1 0.06 0.04 -0.06 -0.04 7.75 7.74 1zsqA1 LEU 512 H -0.15 0.35 -0.43 -0.55 8.37 7.59 1zsqA1 LEU 512 HA -0.29 -0.04 0.39 -0.75 4.35 3.65 1zsqA1 LEU 512 HB2 -0.57 -0.01 0.06 -0.04 1.64 1.08 1zsqA1 LEU 512 HB3 -0.56 0.22 0.10 -0.04 1.64 1.35 1zsqA1 LEU 512 HG -0.29 0.08 -0.28 -0.04 1.64 1.11 1zsqA1 LEU 512 HD13 -0.36 -0.02 0.01 -0.04 0.93 0.52 1zsqA1 LEU 512 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 1zsqA1 TYR 513 H -0.11 0.26 -0.44 -0.55 8.29 7.45 1zsqA1 TYR 513 HA 0.17 0.21 0.67 -0.75 4.56 4.85 1zsqA1 TYR 513 HB2 0.02 0.04 -0.02 -0.04 3.06 3.07 1zsqA1 TYR 513 HB3 0.04 0.09 -0.26 -0.04 2.98 2.82 1zsqA1 TYR 513 HD2 0.07 0.02 -0.10 -0.04 7.15 7.10 1zsqA1 TYR 513 HE2 0.10 -0.01 -0.11 -0.04 6.85 6.79 1zsqA1 SER 514 H 0.12 0.32 0.07 -0.55 8.46 8.43 1zsqA1 SER 514 HA 0.02 -0.03 0.37 -0.75 4.49 4.10 1zsqA1 SER 514 HB2 0.20 -0.01 0.06 -0.04 3.95 4.17 1zsqA1 SER 514 HB3 0.04 0.14 0.08 -0.04 3.93 4.15 1zsqA1 CYS 515 H 0.13 0.31 -0.29 -0.55 8.50 8.10 1zsqA1 CYS 515 HA -0.03 0.09 0.16 -0.75 4.58 4.06 1zsqA1 CYS 515 HB2 0.07 0.25 -0.02 -0.04 2.97 3.22 1zsqA1 CYS 515 HB3 0.02 -0.17 0.24 -0.04 2.97 3.02 1zsqA1 LEU 516 H 0.16 -0.02 -0.29 -0.55 8.37 7.67 1zsqA1 LEU 516 HA -0.07 0.11 0.26 -0.75 4.35 3.91 1zsqA1 LEU 516 HB2 -0.02 0.02 -0.02 -0.04 1.64 1.58 1zsqA1 LEU 516 HB3 -0.47 -0.10 0.03 -0.04 1.64 1.06 1zsqA1 LEU 516 HG -2.14 0.00 -0.24 -0.04 1.64 -0.77 1zsqA1 LEU 516 HD13 -1.45 0.02 -0.03 -0.04 0.93 -0.57 1zsqA1 LEU 516 HD23 -0.71 -0.01 -0.08 -0.04 0.89 0.05 1zsqA1 PHE 517 H -0.04 -0.03 -0.09 -0.55 8.34 7.64 1zsqA1 PHE 517 HA -0.16 0.33 0.88 -0.75 4.62 4.91 1zsqA1 PHE 517 HB2 -0.38 -0.10 0.02 -0.04 3.15 2.65 1zsqA1 PHE 517 HB3 -0.41 0.01 0.15 -0.04 3.06 2.77 1zsqA1 PHE 517 HD2 -0.35 0.03 -0.33 -0.04 7.28 6.59 1zsqA1 PHE 517 HE2 -1.03 0.03 -0.10 -0.04 7.38 6.24 1zsqA1 PHE 517 HZ -0.69 0.05 -0.08 -0.04 7.32 6.57 1zsqA1 GLY 518 H 0.09 0.55 0.13 -0.55 8.43 8.64 1zsqA1 GLY 518 HA2 -0.06 0.19 0.61 -0.51 4.01 4.24 1zsqA1 GLY 518 HA3 0.15 0.11 0.20 -0.51 4.01 3.97 1zsqA1 THR 519 H -0.31 -0.01 -0.18 -0.55 8.28 7.23 1zsqA1 THR 519 HA -0.38 0.11 0.30 -0.75 4.39 3.66 1zsqA1 THR 519 HB -1.07 0.03 0.05 -0.04 4.32 3.28 1zsqA1 THR 519 HG23 -1.53 0.04 -0.14 -0.04 1.22 -0.45 1zsqA1 PHE 520 H -0.26 0.09 -0.28 -0.55 8.34 7.34 1zsqA1 PHE 520 HA -0.51 0.27 0.91 -0.75 4.62 4.54 1zsqA1 PHE 520 HB2 -0.14 0.08 0.05 -0.04 3.15 3.11 1zsqA1 PHE 520 HB3 -0.23 0.01 0.17 -0.04 3.06 2.97 1zsqA1 PHE 520 HD2 -1.02 0.09 -0.13 -0.04 7.28 6.18 1zsqA1 PHE 520 HE2 -0.53 -0.01 -0.10 -0.04 7.38 6.70 1zsqA1 PHE 520 HZ -0.10 -0.02 -0.09 -0.04 7.32 7.07 1zsqA1 LEU 521 H 0.00 0.31 -0.41 -0.55 8.37 7.72 1zsqA1 LEU 521 HA 0.23 0.11 0.75 -0.75 4.35 4.68 1zsqA1 LEU 521 HB2 0.08 0.10 0.05 -0.04 1.64 1.82 1zsqA1 LEU 521 HB3 0.13 -0.09 0.13 -0.04 1.64 1.78 1zsqA1 LEU 521 HG -0.05 -0.06 -0.02 -0.04 1.64 1.47 1zsqA1 LEU 521 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.84 1zsqA1 LEU 521 HD23 -0.25 0.01 -0.08 -0.04 0.89 0.53 1zsqA1 CYS 522 H 0.19 0.07 0.09 -0.55 8.50 8.31 1zsqA1 CYS 522 HA 0.11 0.01 0.25 -0.75 4.58 4.19 1zsqA1 CYS 522 HB2 0.09 0.25 -0.10 -0.04 2.97 3.17 1zsqA1 CYS 522 HB3 0.06 -0.19 0.13 -0.04 2.97 2.93 1zsqA1 ASN 523 H 0.04 0.09 0.20 -0.55 8.53 8.31 1zsqA1 ASN 523 HA 0.06 0.09 0.95 -0.75 4.76 5.11 1zsqA1 ASN 523 HB2 -0.04 0.03 0.09 -0.04 2.88 2.92 1zsqA1 ASN 523 HB3 -0.16 0.06 0.16 -0.04 2.79 2.81 1zsqA1 ASN 523 HD21 -0.00 0.04 -0.09 -0.04 7.03 6.93 1zsqA1 ASN 523 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 1zsqA1 SER 524 H 0.03 0.02 0.15 -0.55 8.46 8.11 1zsqA1 SER 524 HA 0.05 0.35 0.68 -0.75 4.49 4.82 1zsqA1 SER 524 HB2 -0.02 0.13 0.19 -0.04 3.95 4.21 1zsqA1 SER 524 HB3 -0.01 0.12 -0.21 -0.04 3.93 3.78 1zsqA1 GLU 525 H -0.00 0.40 0.08 -0.55 8.60 8.53 1zsqA1 GLU 525 HA 0.04 0.07 0.43 -0.75 4.29 4.09 1zsqA1 GLU 525 HB2 0.07 0.16 0.13 -0.04 2.09 2.41 1zsqA1 GLU 525 HB3 -0.01 0.09 0.10 -0.04 1.99 2.14 1zsqA1 GLU 525 HG2 0.15 -0.03 -0.11 -0.04 2.34 2.31 1zsqA1 GLU 525 HG3 0.12 -0.01 0.05 -0.04 2.34 2.46 1zsqA1 GLN 526 H -0.41 0.27 -0.05 -0.55 8.47 7.74 1zsqA1 GLN 526 HA -0.47 0.07 0.34 -0.75 4.36 3.55 1zsqA1 GLN 526 HB2 -1.36 0.13 0.12 -0.04 2.15 1.00 1zsqA1 GLN 526 HB3 -0.34 -0.01 0.11 -0.04 2.02 1.73 1zsqA1 GLN 526 HG2 -0.11 -0.06 -0.23 -0.04 2.40 1.96 1zsqA1 GLN 526 HG3 -0.13 0.01 -0.00 -0.04 2.39 2.23 1zsqA1 GLN 526 HE21 0.09 0.03 -0.02 -0.04 6.97 7.03 1zsqA1 GLN 526 HE22 0.20 -0.00 -0.07 -0.04 7.69 7.78 1zsqA1 GLN 527 H -0.10 0.07 -0.34 -0.55 8.47 7.56 1zsqA1 GLN 527 HA -0.03 0.09 0.38 -0.75 4.36 4.04 1zsqA1 GLN 527 HB2 0.00 -0.02 0.15 -0.04 2.15 2.25 1zsqA1 GLN 527 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 1zsqA1 GLN 527 HG2 -0.02 0.08 0.02 -0.04 2.40 2.45 1zsqA1 GLN 527 HG3 -0.03 0.03 0.04 -0.04 2.39 2.38 1zsqA1 GLN 527 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1zsqA1 GLN 527 HE22 -0.00 0.07 -0.00 -0.04 7.69 7.71 1zsqA1 ARG 528 H -0.01 0.48 -0.11 -0.55 8.46 8.28 1zsqA1 ARG 528 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1zsqA1 ARG 528 HB2 0.02 0.11 0.14 -0.04 1.90 2.12 1zsqA1 ARG 528 HB3 -0.03 -0.08 0.05 -0.04 1.80 1.69 1zsqA1 ARG 528 HG2 0.06 -0.09 -0.05 -0.04 1.67 1.55 1zsqA1 ARG 528 HG3 0.05 0.28 0.10 -0.04 1.67 2.06 1zsqA1 ARG 528 HD2 0.11 -0.07 -0.05 -0.04 3.22 3.18 1zsqA1 ARG 528 HD3 0.13 -0.04 -0.02 -0.04 3.22 3.25 1zsqA1 GLY 529 H -0.01 0.53 -0.25 -0.55 8.43 8.14 1zsqA1 GLY 529 HA2 -0.04 -0.00 0.51 -0.51 4.01 3.97 1zsqA1 GLY 529 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 1zsqA1 LYS 530 H -0.00 0.52 0.04 -0.55 8.42 8.42 1zsqA1 LYS 530 HA 0.01 0.04 0.45 -0.75 4.32 4.07 1zsqA1 LYS 530 HB2 -0.00 0.03 0.15 -0.04 1.87 2.01 1zsqA1 LYS 530 HB3 0.00 -0.02 0.04 -0.04 1.79 1.76 1zsqA1 LYS 530 HG2 0.03 -0.02 0.04 -0.04 1.46 1.46 1zsqA1 LYS 530 HG3 0.01 0.19 0.07 -0.04 1.46 1.69 1zsqA1 LYS 530 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.53 1zsqA1 LYS 530 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1zsqA1 LYS 530 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 1zsqA1 LYS 530 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1zsqA1 GLU 531 H -0.00 0.41 -0.31 -0.55 8.60 8.16 1zsqA1 GLU 531 HA 0.00 0.12 0.60 -0.75 4.29 4.26 1zsqA1 GLU 531 HB2 0.04 0.01 0.04 -0.04 2.09 2.15 1zsqA1 GLU 531 HB3 0.10 -0.03 0.04 -0.04 1.99 2.06 1zsqA1 GLU 531 HG2 0.02 0.04 -0.01 -0.04 2.34 2.34 1zsqA1 GLU 531 HG3 0.05 -0.12 -0.03 -0.04 2.34 2.20 1zsqA1 ASN 532 H -0.04 0.23 -0.63 -0.55 8.53 7.54 1zsqA1 ASN 532 HA -0.12 0.02 0.39 -0.75 4.76 4.31 1zsqA1 ASN 532 HB2 -0.03 0.09 -0.20 -0.04 2.88 2.69 1zsqA1 ASN 532 HB3 -0.04 0.04 0.13 -0.04 2.79 2.88 1zsqA1 ASN 532 HD21 -0.04 -0.04 0.00 -0.04 7.03 6.91 1zsqA1 ASN 532 HD22 -0.03 0.04 -0.01 -0.04 7.74 7.69 1zsqA1 LEU 533 H -0.20 0.44 0.02 -0.55 8.37 8.09 1zsqA1 LEU 533 HA -0.16 0.12 0.42 -0.75 4.35 3.98 1zsqA1 LEU 533 HB2 -0.49 0.01 0.04 -0.04 1.64 1.16 1zsqA1 LEU 533 HB3 -0.23 -0.09 -0.07 -0.04 1.64 1.21 1zsqA1 LEU 533 HG -0.03 0.06 0.00 -0.04 1.64 1.64 1zsqA1 LEU 533 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 1zsqA1 LEU 533 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 1zsqA1 PRO 534 HA -3.21 -0.02 0.37 -0.51 4.44 1.07 1zsqA1 PRO 534 HB2 -0.39 0.06 -0.03 -0.04 2.28 1.88 1zsqA1 PRO 534 HB3 -0.48 -0.01 0.06 -0.04 2.02 1.54 1zsqA1 PRO 534 HG2 -0.32 0.07 0.03 -0.04 2.03 1.76 1zsqA1 PRO 534 HG3 -0.88 -0.00 0.03 -0.04 2.03 1.14 1zsqA1 PRO 534 HD2 -0.39 0.09 -0.07 -0.04 3.68 3.27 1zsqA1 PRO 534 HD3 -0.60 0.07 0.10 -0.04 3.65 3.18 1zsqA1 LYS 535 H -0.31 0.17 -0.48 -0.55 8.42 7.24 1zsqA1 LYS 535 HA -0.08 0.16 0.84 -0.75 4.32 4.49 1zsqA1 LYS 535 HB2 -0.10 0.05 0.04 -0.04 1.87 1.83 1zsqA1 LYS 535 HB3 -0.05 0.02 0.04 -0.04 1.79 1.76 1zsqA1 LYS 535 HG2 -0.11 -0.09 -0.23 -0.04 1.46 0.99 1zsqA1 LYS 535 HG3 -0.06 -0.01 -0.03 -0.04 1.46 1.31 1zsqA1 LYS 535 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1zsqA1 LYS 535 HD3 -0.02 0.06 0.04 -0.04 1.68 1.72 1zsqA1 LYS 535 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1zsqA1 LYS 535 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1zsqA1 ARG 536 H -0.14 0.19 0.03 -0.55 8.46 7.98 1zsqA1 ARG 536 HA 0.02 0.17 0.91 -0.75 4.34 4.69 1zsqA1 ARG 536 HB2 0.13 0.00 0.07 -0.04 1.90 2.06 1zsqA1 ARG 536 HB3 0.31 -0.06 0.12 -0.04 1.80 2.12 1zsqA1 ARG 536 HG2 0.05 -0.06 -0.03 -0.04 1.67 1.59 1zsqA1 ARG 536 HG3 0.01 0.10 0.06 -0.04 1.67 1.80 1zsqA1 ARG 536 HD2 0.07 0.39 0.04 -0.04 3.22 3.67 1zsqA1 ARG 536 HD3 0.15 -0.09 0.02 -0.04 3.22 3.26 1zsqA1 THR 537 H -0.06 0.52 0.07 -0.55 8.28 8.26 1zsqA1 THR 537 HA -0.06 0.44 0.90 -0.75 4.39 4.91 1zsqA1 THR 537 HB -0.06 -0.14 0.04 -0.04 4.32 4.11 1zsqA1 THR 537 HG23 -0.77 0.01 -0.39 -0.04 1.22 0.04 1zsqA1 VAL 538 H 0.14 0.28 0.21 -0.55 8.24 8.32 1zsqA1 VAL 538 HA 0.34 0.19 0.82 -0.75 4.13 4.72 1zsqA1 VAL 538 HB 0.36 -0.03 0.07 -0.04 2.12 2.48 1zsqA1 VAL 538 HG13 0.36 0.01 -0.06 -0.04 0.97 1.23 1zsqA1 VAL 538 HG23 0.11 0.08 -0.05 -0.04 0.95 1.05 1zsqA1 SER 539 H -0.26 0.16 0.19 -0.55 8.46 8.00 1zsqA1 SER 539 HA -1.06 0.07 0.57 -0.75 4.49 3.32 1zsqA1 SER 539 HB2 -2.65 0.22 -0.01 -0.04 3.95 1.46 1zsqA1 SER 539 HB3 -0.78 -0.15 0.16 -0.04 3.93 3.11 1zsqA1 LEU 540 H -1.21 0.17 0.17 -0.55 8.37 6.96 1zsqA1 LEU 540 HA -2.49 0.16 0.39 -0.75 4.35 1.65 1zsqA1 LEU 540 HB2 -1.20 0.03 0.08 -0.04 1.64 0.50 1zsqA1 LEU 540 HB3 -1.87 -0.01 0.08 -0.04 1.64 -0.19 1zsqA1 LEU 540 HG -0.84 -0.03 -0.28 -0.04 1.64 0.44 1zsqA1 LEU 540 HD13 -0.76 0.01 -0.02 -0.04 0.93 0.12 1zsqA1 LEU 540 HD23 -0.66 0.03 -0.08 -0.04 0.89 0.13 1zsqA1 TRP 541 H -1.18 0.08 -0.22 -0.55 7.97 6.10 1zsqA1 TRP 541 HA -0.34 0.11 0.36 -0.75 4.62 4.00 1zsqA1 TRP 541 HB2 -0.31 -0.08 0.01 -0.04 3.23 2.81 1zsqA1 TRP 541 HB3 -0.20 0.07 0.03 -0.04 3.23 3.09 1zsqA1 TRP 541 HD1 -0.30 0.16 0.00 -0.04 7.22 7.05 1zsqA1 TRP 541 HE1 -0.28 0.09 0.00 -0.04 10.20 9.96 1zsqA1 TRP 541 HE3 -0.26 -0.01 -0.16 -0.04 7.59 7.11 1zsqA1 TRP 541 HZ2 -0.24 0.05 -0.02 -0.04 7.44 7.19 1zsqA1 TRP 541 HZ3 -0.32 0.06 -0.10 -0.04 7.13 6.73 1zsqA1 TRP 541 HH2 -0.07 0.06 -0.07 -0.04 7.19 7.07 1zsqA1 SER 542 H -0.38 0.19 -0.48 -0.55 8.46 7.24 1zsqA1 SER 542 HA -0.09 0.04 0.23 -0.75 4.49 3.92 1zsqA1 SER 542 HB2 -0.27 0.24 0.13 -0.04 3.95 4.01 1zsqA1 SER 542 HB3 -0.05 0.19 0.05 -0.04 3.93 4.08 1zsqA1 TYR 543 H -0.54 0.21 -0.25 -0.55 8.29 7.15 1zsqA1 TYR 543 HA -1.11 0.10 0.34 -0.75 4.56 3.13 1zsqA1 TYR 543 HB2 -0.39 0.01 0.00 -0.04 3.06 2.64 1zsqA1 TYR 543 HB3 -0.73 0.07 0.13 -0.04 2.98 2.41 1zsqA1 TYR 543 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.01 1zsqA1 TYR 543 HE2 0.29 -0.00 -0.09 -0.04 6.85 7.01 1zsqA1 ILE 544 H -0.36 0.43 -0.08 -0.55 8.25 7.68 1zsqA1 ILE 544 HA -0.75 0.10 0.29 -0.75 4.18 3.07 1zsqA1 ILE 544 HB -0.05 -0.08 0.06 -0.04 1.89 1.78 1zsqA1 ILE 544 HG12 -0.80 0.02 -0.06 -0.04 1.49 0.61 1zsqA1 ILE 544 HG13 -0.31 0.11 -0.00 -0.04 1.21 0.97 1zsqA1 ILE 544 HG23 -0.37 -0.00 -0.23 -0.04 0.93 0.29 1zsqA1 ILE 544 HD13 -0.11 -0.02 -0.11 -0.04 0.88 0.60 1zsqA1 ASN 545 H -0.10 0.66 -0.11 -0.55 8.53 8.43 1zsqA1 ASN 545 HA -0.03 0.01 0.39 -0.75 4.76 4.39 1zsqA1 ASN 545 HB2 -0.01 0.14 0.01 -0.04 2.88 2.98 1zsqA1 ASN 545 HB3 -0.00 -0.03 -0.01 -0.04 2.79 2.70 1zsqA1 ASN 545 HD21 -0.09 -0.04 -0.05 -0.04 7.03 6.80 1zsqA1 ASN 545 HD22 -0.01 0.00 -0.10 -0.04 7.74 7.59 1zsqA1 SER 546 H -0.04 0.39 -0.50 -0.55 8.46 7.75 1zsqA1 SER 546 HA 0.07 0.06 0.63 -0.75 4.49 4.49 1zsqA1 SER 546 HB2 0.15 0.28 0.17 -0.04 3.95 4.51 1zsqA1 SER 546 HB3 0.22 -0.03 0.25 -0.04 3.93 4.33 1zsqA1 GLN 547 H 0.06 0.18 -0.72 -0.55 8.47 7.44 1zsqA1 GLN 547 HA 0.10 -0.00 0.57 -0.75 4.36 4.27 1zsqA1 GLN 547 HB2 0.09 0.09 -0.79 -0.04 2.15 1.50 1zsqA1 GLN 547 HB3 0.07 0.04 0.00 -0.04 2.02 2.09 1zsqA1 GLN 547 HG2 0.14 -0.11 0.07 -0.04 2.40 2.46 1zsqA1 GLN 547 HG3 0.14 0.02 0.11 -0.04 2.39 2.61 1zsqA1 GLN 547 HE21 0.42 -0.02 -0.02 -0.04 6.97 7.32 1zsqA1 GLN 547 HE22 0.23 -0.03 0.00 -0.04 7.69 7.85 1zsqA1 LEU 548 H 0.09 0.19 0.06 -0.55 8.37 8.17 1zsqA1 LEU 548 HA 0.29 0.14 0.36 -0.75 4.35 4.38 1zsqA1 LEU 548 HB2 0.05 0.02 0.06 -0.04 1.64 1.73 1zsqA1 LEU 548 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.62 1zsqA1 LEU 548 HG 0.04 0.13 0.11 -0.04 1.64 1.88 1zsqA1 LEU 548 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1zsqA1 LEU 548 HD23 0.03 0.03 -0.08 -0.04 0.89 0.82 1zsqA1 GLU 549 H 0.05 0.10 -0.15 -0.55 8.60 8.06 1zsqA1 GLU 549 HA 0.01 0.07 0.43 -0.75 4.29 4.04 1zsqA1 GLU 549 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1zsqA1 GLU 549 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 1zsqA1 GLU 549 HG2 -0.04 0.03 -0.16 -0.04 2.34 2.13 1zsqA1 GLU 549 HG3 -0.02 0.02 0.03 -0.04 2.34 2.34 1zsqA1 ASP 550 H -0.08 0.23 -0.37 -0.55 8.40 7.62 1zsqA1 ASP 550 HA -0.24 0.09 0.37 -0.75 4.63 4.10 1zsqA1 ASP 550 HB2 -0.73 0.12 0.06 -0.04 2.71 2.11 1zsqA1 ASP 550 HB3 -0.75 -0.05 -0.05 -0.04 2.70 1.81 1zsqA1 PHE 551 H 0.10 0.47 -0.09 -0.55 8.34 8.27 1zsqA1 PHE 551 HA 0.25 0.07 0.87 -0.75 4.62 5.06 1zsqA1 PHE 551 HB2 0.08 0.06 0.03 -0.04 3.15 3.28 1zsqA1 PHE 551 HB3 0.27 -0.15 0.15 -0.04 3.06 3.29 1zsqA1 PHE 551 HD2 0.20 -0.01 -0.10 -0.04 7.28 7.34 1zsqA1 PHE 551 HE2 -0.07 0.09 -0.06 -0.04 7.38 7.30 1zsqA1 PHE 551 HZ 0.01 0.00 -0.10 -0.04 7.32 7.20 1zsqA1 THR 552 H 0.06 0.33 -0.21 -0.55 8.28 7.91 1zsqA1 THR 552 HA -0.01 0.21 0.86 -0.75 4.39 4.70 1zsqA1 THR 552 HB 0.02 0.04 0.04 -0.04 4.32 4.37 1zsqA1 THR 552 HG23 -0.00 -0.00 -0.18 -0.04 1.22 0.99 1zsqA1 ASN 553 H -0.06 0.90 0.25 -0.55 8.53 9.09 1zsqA1 ASN 553 HA 0.02 0.06 0.61 -0.75 4.76 4.70 1zsqA1 ASN 553 HB2 -0.04 0.04 -0.31 -0.04 2.88 2.53 1zsqA1 ASN 553 HB3 -0.05 0.12 0.10 -0.04 2.79 2.92 1zsqA1 ASN 553 HD21 0.02 0.37 0.06 -0.04 7.03 7.44 1zsqA1 ASN 553 HD22 0.00 0.41 0.02 -0.04 7.74 8.13 1zsqA1 PRO 554 HA 0.03 0.09 0.42 -0.51 4.44 4.47 1zsqA1 PRO 554 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1zsqA1 PRO 554 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 1zsqA1 PRO 554 HG2 0.01 0.00 0.07 -0.04 2.03 2.08 1zsqA1 PRO 554 HG3 0.01 0.02 0.09 -0.04 2.03 2.12 1zsqA1 PRO 554 HD2 0.02 0.02 0.29 -0.04 3.68 3.98 1zsqA1 PRO 554 HD3 0.01 0.32 0.27 -0.04 3.65 4.22 1zsqA1 LEU 555 H 0.03 0.07 -0.28 -0.55 8.37 7.64 1zsqA1 LEU 555 HA 0.01 0.11 0.60 -0.75 4.35 4.31 1zsqA1 LEU 555 HB2 0.02 0.19 0.08 -0.04 1.64 1.89 1zsqA1 LEU 555 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 1zsqA1 LEU 555 HG 0.01 -0.08 0.02 -0.04 1.64 1.55 1zsqA1 LEU 555 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 1zsqA1 LEU 555 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1zsqA1 TYR 556 H 0.12 0.29 -0.32 -0.55 8.29 7.83 1zsqA1 TYR 556 HA -0.07 0.13 0.32 -0.75 4.56 4.18 1zsqA1 TYR 556 HB2 -0.10 0.17 0.05 -0.04 3.06 3.14 1zsqA1 TYR 556 HB3 -0.06 0.05 0.10 -0.04 2.98 3.03 1zsqA1 TYR 556 HD2 -0.13 0.03 -0.50 -0.04 7.15 6.51 1zsqA1 TYR 556 HE2 -0.15 0.11 -0.12 -0.04 6.85 6.64 1zsqA1 GLY 557 H -0.85 0.29 0.11 -0.55 8.43 7.43 1zsqA1 GLY 557 HA2 -0.74 -0.01 0.36 -0.51 4.01 3.11 1zsqA1 GLY 557 HA3 -0.28 0.20 0.84 -0.51 4.01 4.25 1zsqA1 SER 558 H -0.15 0.29 0.06 -0.55 8.46 8.11 1zsqA1 SER 558 HA -0.06 0.05 0.37 -0.75 4.49 4.09 1zsqA1 SER 558 HB2 0.06 -0.04 0.18 -0.04 3.95 4.11 1zsqA1 SER 558 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.95 1zsqA1 TYR 559 H -0.13 0.77 -0.13 -0.55 8.29 8.25 1zsqA1 TYR 559 HA -0.17 -0.02 0.63 -0.75 4.56 4.24 1zsqA1 TYR 559 HB2 -0.23 -0.06 -0.80 -0.04 3.06 1.94 1zsqA1 TYR 559 HB3 -0.32 0.08 -0.37 -0.04 2.98 2.33 1zsqA1 TYR 559 HD2 -0.36 0.00 -0.16 -0.04 7.15 6.59 1zsqA1 TYR 559 HE2 -0.08 0.04 -0.08 -0.04 6.85 6.69 1zsqA1 SER 560 H -0.30 -0.00 0.19 -0.55 8.46 7.80 1zsqA1 SER 560 HA -0.15 0.11 0.20 -0.75 4.49 3.90 1zsqA1 SER 560 HB2 -0.05 0.18 0.34 -0.04 3.95 4.38 1zsqA1 SER 560 HB3 -0.03 -0.08 0.24 -0.04 3.93 4.02 1zsqA1 ASN 561 H -0.13 -0.07 0.16 -0.55 8.53 7.94 1zsqA1 ASN 561 HA -0.02 0.20 0.87 -0.75 4.76 5.06 1zsqA1 ASN 561 HB2 0.01 -0.02 0.04 -0.04 2.88 2.88 1zsqA1 ASN 561 HB3 0.09 -0.03 -0.08 -0.04 2.79 2.73 1zsqA1 ASN 561 HD21 0.01 -0.01 0.04 -0.04 7.03 7.04 1zsqA1 ASN 561 HD22 0.01 0.04 0.17 -0.04 7.74 7.92 1zsqA1 HIS 562 H -0.26 -0.20 0.14 -0.55 8.41 7.55 1zsqA1 HIS 562 HA -0.04 0.19 0.83 -0.75 4.63 4.85 1zsqA1 HIS 562 HB2 -0.06 0.09 0.15 -0.04 3.26 3.40 1zsqA1 HIS 562 HB3 -0.07 -0.01 0.11 -0.04 3.20 3.19 1zsqA1 HIS 562 HD2 -0.12 0.17 -0.05 -0.04 6.97 6.93 1zsqA1 HIS 562 HE1 -0.53 0.08 0.09 -0.04 7.75 7.35 1zsqA1 VAL 563 H 0.04 0.02 0.17 -0.55 8.24 7.92 1zsqA1 VAL 563 HA -0.22 0.42 0.63 -0.75 4.13 4.21 1zsqA1 VAL 563 HB -0.24 -0.11 0.06 -0.04 2.12 1.80 1zsqA1 VAL 563 HG13 -0.76 0.01 -0.22 -0.04 0.97 -0.04 1zsqA1 VAL 563 HG23 -0.04 -0.01 0.08 -0.04 0.95 0.94 1zsqA1 LEU 564 H -0.38 0.63 0.29 -0.55 8.37 8.37 1zsqA1 LEU 564 HA -0.51 0.07 0.77 -0.75 4.35 3.92 1zsqA1 LEU 564 HB2 -0.34 -0.04 0.17 -0.04 1.64 1.39 1zsqA1 LEU 564 HB3 -0.74 -0.06 -0.04 -0.04 1.64 0.76 1zsqA1 LEU 564 HG -0.43 0.18 0.02 -0.04 1.64 1.37 1zsqA1 LEU 564 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.40 1zsqA1 LEU 564 HD23 -0.97 -0.01 -0.10 -0.04 0.89 -0.24 1zsqA1 TYR 565 H -0.01 0.16 -0.04 -0.55 8.29 7.86 1zsqA1 TYR 565 HA 0.01 0.22 0.89 -0.75 4.56 4.92 1zsqA1 TYR 565 HB2 0.08 -0.03 0.09 -0.04 3.06 3.16 1zsqA1 TYR 565 HB3 0.04 0.01 0.07 -0.04 2.98 3.06 1zsqA1 TYR 565 HD2 0.01 0.02 -0.06 -0.04 7.15 7.08 1zsqA1 TYR 565 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 1zsqA1 PRO 566 HA 0.27 0.07 0.42 -0.51 4.44 4.69 1zsqA1 PRO 566 HB2 0.09 0.04 -0.12 -0.04 2.28 2.24 1zsqA1 PRO 566 HB3 0.30 0.03 0.00 -0.04 2.02 2.31 1zsqA1 PRO 566 HG2 0.08 -0.01 -0.14 -0.04 2.03 1.92 1zsqA1 PRO 566 HG3 0.08 0.04 -0.08 -0.04 2.03 2.03 1zsqA1 PRO 566 HD2 0.07 0.18 0.02 -0.04 3.68 3.91 1zsqA1 PRO 566 HD3 0.07 0.10 -0.25 -0.04 3.65 3.53 1zsqA1 VAL 567 H -0.02 0.18 0.13 -0.55 8.24 7.97 1zsqA1 VAL 567 HA -0.07 0.17 0.77 -0.75 4.13 4.25 1zsqA1 VAL 567 HB -0.30 -0.02 0.12 -0.04 2.12 1.88 1zsqA1 VAL 567 HG13 -0.69 -0.03 -0.16 -0.04 0.97 0.05 1zsqA1 VAL 567 HG23 -0.13 0.03 -0.03 -0.04 0.95 0.77 1zsqA1 ALA 568 H -0.04 0.23 -0.02 -0.55 8.40 8.02 1zsqA1 ALA 568 HA 0.01 0.18 0.82 -0.75 4.34 4.59 1zsqA1 ALA 568 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1zsqA1 SER 569 H 0.06 0.33 0.03 -0.55 8.46 8.33 1zsqA1 SER 569 HA 0.04 0.23 0.71 -0.75 4.49 4.72 1zsqA1 SER 569 HB2 0.09 0.05 0.10 -0.04 3.95 4.16 1zsqA1 SER 569 HB3 0.03 0.10 -0.25 -0.04 3.93 3.76 1zsqA1 MET 570 H 0.06 0.23 0.13 -0.55 8.47 8.33 1zsqA1 MET 570 HA 0.06 0.12 0.41 -0.75 4.52 4.35 1zsqA1 MET 570 HB2 0.03 -0.00 0.11 -0.04 2.15 2.24 1zsqA1 MET 570 HB3 0.03 0.04 0.00 -0.04 2.03 2.07 1zsqA1 MET 570 HG2 0.02 0.01 0.00 -0.04 2.63 2.62 1zsqA1 MET 570 HG3 0.03 0.05 0.07 -0.04 2.56 2.66 1zsqA1 MET 570 HE3 0.01 -0.02 -0.20 -0.04 2.10 1.86 1zsqA1 ARG 571 H 0.12 -0.06 -0.52 -0.55 8.46 7.45 1zsqA1 ARG 571 HA -0.01 0.26 0.84 -0.75 4.34 4.67 1zsqA1 ARG 571 HB2 0.00 -0.04 -0.03 -0.04 1.90 1.79 1zsqA1 ARG 571 HB3 -0.17 0.06 0.04 -0.04 1.80 1.70 1zsqA1 ARG 571 HG2 -0.01 0.06 -0.04 -0.04 1.67 1.64 1zsqA1 ARG 571 HG3 0.02 -0.12 -0.17 -0.04 1.67 1.36 1zsqA1 ARG 571 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.18 1zsqA1 ARG 571 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1zsqA1 HIS 572 H 0.18 0.13 -0.15 -0.55 8.41 8.02 1zsqA1 HIS 572 HA -0.02 0.24 0.89 -0.75 4.63 4.99 1zsqA1 HIS 572 HB2 -0.01 -0.05 0.01 -0.04 3.26 3.17 1zsqA1 HIS 572 HB3 -0.04 0.05 0.12 -0.04 3.20 3.29 1zsqA1 HIS 572 HD2 -0.04 0.05 -0.00 -0.04 6.97 6.94 1zsqA1 HIS 572 HE1 -0.00 -0.01 -0.09 -0.04 7.75 7.60 1zsqA1 LEU 573 H 0.09 0.12 -0.02 -0.55 8.37 8.01 1zsqA1 LEU 573 HA 0.05 0.16 0.79 -0.75 4.35 4.60 1zsqA1 LEU 573 HB2 0.09 -0.03 0.03 -0.04 1.64 1.68 1zsqA1 LEU 573 HB3 0.11 -0.02 -0.00 -0.04 1.64 1.69 1zsqA1 LEU 573 HG 0.07 -0.06 0.02 -0.04 1.64 1.63 1zsqA1 LEU 573 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.74 1zsqA1 LEU 573 HD23 0.03 0.03 -0.05 -0.04 0.89 0.85 1zsqA1 GLU 574 H 0.20 0.18 0.11 -0.55 8.60 8.54 1zsqA1 GLU 574 HA 0.22 0.25 0.91 -0.75 4.29 4.91 1zsqA1 GLU 574 HB2 0.41 -0.04 -0.19 -0.04 2.09 2.23 1zsqA1 GLU 574 HB3 0.34 0.01 -0.09 -0.04 1.99 2.21 1zsqA1 GLU 574 HG2 0.14 0.03 -0.17 -0.04 2.34 2.31 1zsqA1 GLU 574 HG3 0.09 0.01 -0.56 -0.04 2.34 1.84 1zsqA1 LEU 575 H 0.34 0.20 0.08 -0.55 8.37 8.44 1zsqA1 LEU 575 HA 0.43 0.05 0.62 -0.75 4.35 4.69 1zsqA1 LEU 575 HB2 0.33 -0.02 -0.04 -0.04 1.64 1.87 1zsqA1 LEU 575 HB3 0.47 0.03 0.08 -0.04 1.64 2.18 1zsqA1 LEU 575 HG 0.28 0.00 -0.22 -0.04 1.64 1.66 1zsqA1 LEU 575 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 1zsqA1 LEU 575 HD23 0.46 0.02 -0.15 -0.04 0.89 1.18 1zsqA1 TRP 576 H 0.60 0.20 0.09 -0.55 7.97 8.31 1zsqA1 TRP 576 HA -0.76 0.08 0.46 -0.75 4.62 3.65 1zsqA1 TRP 576 HB2 -0.36 0.11 0.11 -0.04 3.23 3.06 1zsqA1 TRP 576 HB3 -0.02 -0.01 0.16 -0.04 3.23 3.33 1zsqA1 TRP 576 HD1 -1.47 -0.04 -0.04 -0.04 7.22 5.63 1zsqA1 TRP 576 HE1 -0.79 0.04 -0.09 -0.04 10.20 9.31 1zsqA1 TRP 576 HE3 -0.21 -0.01 -0.01 -0.04 7.59 7.32 1zsqA1 TRP 576 HZ2 -0.27 0.01 -0.09 -0.04 7.44 7.05 1zsqA1 TRP 576 HZ3 -0.40 0.00 -0.23 -0.04 7.13 6.46 1zsqA1 TRP 576 HH2 -0.33 0.01 -0.26 -0.04 7.19 6.57 1zsqA1 VAL 577 H 0.14 0.44 0.32 -0.55 8.24 8.59 1zsqA1 VAL 577 HA -0.03 0.04 0.36 -0.75 4.13 3.75 1zsqA1 VAL 577 HB 0.04 -0.06 0.10 -0.04 2.12 2.16 1zsqA1 VAL 577 HG13 -0.10 0.03 -0.18 -0.04 0.97 0.67 1zsqA1 VAL 577 HG23 0.03 0.06 0.07 -0.04 0.95 1.06 1zsqA1 GLY 578 H -0.08 0.05 -0.24 -0.55 8.43 7.62 1zsqA1 GLY 578 HA2 -0.23 0.14 0.26 -0.51 4.01 3.66 1zsqA1 GLY 578 HA3 -0.19 -0.02 0.20 -0.51 4.01 3.49 1zsqA1 TYR 579 H -1.10 0.14 -0.59 -0.55 8.29 6.20 1zsqA1 TYR 579 HA -0.95 0.26 0.98 -0.75 4.56 4.10 1zsqA1 TYR 579 HB2 -2.83 -0.07 -0.07 -0.04 3.06 0.05 1zsqA1 TYR 579 HB3 -1.99 -0.04 0.06 -0.04 2.98 0.97 1zsqA1 TYR 579 HD2 -1.31 -0.03 -0.11 -0.04 7.15 5.66 1zsqA1 TYR 579 HE2 -0.29 0.00 -0.09 -0.04 6.85 6.43 1zsqA1 TYR 580 H -0.41 0.41 0.08 -0.55 8.29 7.81 1zsqA1 TYR 580 HA -0.41 0.16 0.46 -0.75 4.56 4.02 1zsqA1 TYR 580 HB2 -0.09 0.00 -0.12 -0.04 3.06 2.81 1zsqA1 TYR 580 HB3 -0.11 0.03 -0.00 -0.04 2.98 2.86 1zsqA1 TYR 580 HD2 -0.04 0.08 -0.04 -0.04 7.15 7.11 1zsqA1 TYR 580 HE2 0.15 -0.04 -0.02 -0.04 6.85 6.90 1zsqA1 ILE 581 H -0.34 0.42 -0.45 -0.55 8.25 7.33 1zsqA1 ILE 581 HA -0.09 0.21 0.76 -0.75 4.18 4.31 1zsqA1 ILE 581 HB -0.13 -0.05 0.12 -0.04 1.89 1.78 1zsqA1 ILE 581 HG12 -0.00 0.15 -0.07 -0.04 1.49 1.53 1zsqA1 ILE 581 HG13 0.02 -0.17 -0.70 -0.04 1.21 0.32 1zsqA1 ILE 581 HG23 -0.10 0.01 0.14 -0.04 0.93 0.94 1zsqA1 ILE 581 HD13 -0.13 -0.04 -0.08 -0.04 0.88 0.60 1zsqA1 ARG 582 H -0.77 0.28 -0.20 -0.55 8.46 7.21 1zsqA1 ARG 582 HA -0.38 0.22 0.97 -0.75 4.34 4.39 1zsqA1 ARG 582 HB2 -0.60 -0.08 0.17 -0.04 1.90 1.35 1zsqA1 ARG 582 HB3 -0.63 0.22 -0.03 -0.04 1.80 1.32 1zsqA1 ARG 582 HG2 -1.40 0.15 0.04 -0.04 1.67 0.42 1zsqA1 ARG 582 HG3 -2.26 -0.04 -0.12 -0.04 1.67 -0.80 1zsqA1 ARG 582 HD2 -0.78 -0.10 0.04 -0.04 3.22 2.34 1zsqA1 ARG 582 HD3 -0.74 0.16 0.20 -0.04 3.22 2.81 1zsqA1 TRP 583 H -0.20 0.08 -0.22 -0.55 7.97 7.08 1zsqA1 TRP 583 HA -0.03 0.14 0.42 -0.75 4.62 4.39 1zsqA1 TRP 583 HB2 0.32 0.04 0.03 -0.04 3.23 3.58 1zsqA1 TRP 583 HB3 0.27 -0.05 0.07 -0.04 3.23 3.48 1zsqA1 TRP 583 HD1 -0.13 0.22 0.02 -0.04 7.22 7.29 1zsqA1 TRP 583 HE1 -0.30 0.48 -0.08 -0.04 10.20 10.26 1zsqA1 TRP 583 HE3 -0.05 0.05 -0.09 -0.04 7.59 7.47 1zsqA1 TRP 583 HZ2 -0.22 -0.02 -0.02 -0.04 7.44 7.14 1zsqA1 TRP 583 HZ3 -0.08 -0.01 -0.04 -0.04 7.13 6.95 1zsqA1 TRP 583 HH2 -0.12 -0.05 -0.02 -0.04 7.19 6.95 1zsqA1 ASN 584 H -0.16 0.11 -0.28 -0.55 8.53 7.66 1zsqA1 ASN 584 HA -1.18 0.13 0.73 -0.75 4.76 3.69 1zsqA1 ASN 584 HB2 -0.93 0.05 0.05 -0.04 2.88 2.00 1zsqA1 ASN 584 HB3 -0.37 0.01 0.05 -0.04 2.79 2.44 1zsqA1 ASN 584 HD21 -0.19 -0.02 -0.02 -0.04 7.03 6.76 1zsqA1 ASN 584 HD22 -0.23 -0.02 -0.02 -0.04 7.74 7.43 1zsqA1 PRO 585 HA -0.11 0.26 0.62 -0.51 4.44 4.70 1zsqA1 PRO 585 HB2 -0.04 -0.01 0.06 -0.04 2.28 2.25 1zsqA1 PRO 585 HB3 -0.04 0.04 0.01 -0.04 2.02 1.99 1zsqA1 PRO 585 HG2 0.03 -0.00 0.01 -0.04 2.03 2.02 1zsqA1 PRO 585 HG3 -0.01 0.14 -0.18 -0.04 2.03 1.94 1zsqA1 PRO 585 HD2 -0.17 0.05 0.13 -0.04 3.68 3.66 1zsqA1 PRO 585 HD3 -0.33 0.21 0.25 -0.04 3.65 3.73