============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. TYR 2 0.840 80.350 19.167 110.266 -99.200 -91.000 TRP 4 1.040 69.549 18.295 108.354 -99.200 -91.000 TRP6 4 1.020 70.998 16.469 107.943 -99.200 -91.000 TRP 5 1.040 70.955 26.271 112.106 -99.200 -91.000 TRP6 5 1.020 73.026 26.896 113.079 -99.200 -91.000 TYR 23 0.840 65.000 18.726 113.735 -99.200 -91.000 PHE 31 1.000 60.361 11.787 108.517 -99.200 -91.000 TRP 40 1.040 58.850 13.559 113.022 -99.200 -91.000 TRP6 40 1.020 59.981 15.189 114.316 -99.200 -91.000 TRP 43 1.040 52.123 10.508 112.564 -99.200 -91.000 TRP6 43 1.020 50.385 9.399 111.395 -99.200 -91.000 PHE 60 1.000 55.536 30.440 108.332 -99.200 -91.000 PHE 65 1.000 70.598 21.780 98.298 -99.200 -91.000 TYR 88 0.840 51.682 17.838 104.278 -99.200 -91.000 HIS 100 0.900 67.675 37.622 106.376 -99.200 -91.000 TYR 106 0.840 65.752 30.155 115.543 -99.200 -91.000 TYR 120 0.840 55.724 42.857 113.553 -99.200 -91.000 TYR 122 0.840 62.474 41.945 115.239 -99.200 -91.000 TRP 137 1.040 43.371 42.115 111.016 -99.200 -91.000 TRP6 137 1.020 44.746 40.198 111.045 -99.200 -91.000 PHE 142 1.000 51.763 43.298 95.965 -99.200 -91.000 HIS 152 0.900 61.083 45.882 112.789 -99.200 -91.000 TYR 171 0.840 39.974 30.389 96.995 -99.200 -91.000 TYR 223 0.840 74.809 29.835 91.571 -99.200 -91.000 TYR 232 0.840 70.522 32.392 81.407 -99.200 -91.000 PHE 234 1.000 61.132 30.868 74.514 -99.200 -91.000 TRP 235 1.040 64.099 30.580 82.970 -99.200 -91.000 TRP6 235 1.020 62.044 29.487 83.401 -99.200 -91.000 TRP 246 1.040 54.350 22.599 75.156 -99.200 -91.000 TRP6 246 1.020 53.432 21.524 77.050 -99.200 -91.000 TYR 251 0.840 43.909 21.061 70.040 -99.200 -91.000 PHE 258 1.000 40.837 23.128 84.298 -99.200 -91.000 TYR 262 0.840 42.115 27.254 69.817 -99.200 -91.000 PHE 263 1.000 40.902 32.615 75.619 -99.200 -91.000 PHE 265 1.000 39.197 36.103 71.365 -99.200 -91.000 TYR 272 0.840 56.691 34.374 71.185 -99.200 -91.000 TYR 286 0.840 72.053 32.470 98.619 -99.200 -91.000 TYR 307 0.840 50.371 27.854 81.899 -99.200 -91.000 HIS 348 0.900 31.593 25.313 90.173 -99.200 -91.000 PHE 364 1.000 32.982 30.513 81.450 -99.200 -91.000 PHE 367 1.000 39.317 43.534 83.920 -99.200 -91.000 TYR 379 0.840 38.742 43.655 100.999 -99.200 -91.000 HIS 402 0.900 31.310 16.003 91.953 -99.200 -91.000 PHE 404 1.000 29.133 23.844 86.631 -99.200 -91.000 HIS 407 0.900 36.846 18.892 94.106 -99.200 -91.000 TYR 416 0.840 50.240 22.386 82.741 -99.200 -91.000 TYR 419 0.840 37.941 17.819 78.580 -99.200 -91.000 TYR 421 0.840 47.493 15.885 76.797 -99.200 -91.000 TYR 428 0.840 46.255 18.502 87.459 -99.200 -91.000 HIS 436 0.900 50.346 22.728 92.889 -99.200 -91.000 HIS 437 0.900 51.545 23.140 88.315 -99.200 -91.000 TRP 441 1.040 54.582 20.468 83.387 -99.200 -91.000 TRP6 441 1.020 56.486 21.087 82.128 -99.200 -91.000 TRP 445 1.040 57.997 10.725 79.756 -99.200 -91.000 TRP6 445 1.020 56.222 9.212 80.194 -99.200 -91.000 TYR 454 0.840 48.709 12.623 73.364 -99.200 -91.000 TYR 458 0.840 43.631 5.539 79.306 -99.200 -91.000 PHE 477 1.000 64.739 19.421 92.629 -99.200 -91.000 TRP 487 1.040 65.452 17.825 86.523 -99.200 -91.000 TRP6 487 1.020 63.388 17.314 87.584 -99.200 -91.000 TYR 496 0.840 75.864 20.340 89.064 -99.200 -91.000 TYR 497 0.840 69.521 19.799 92.588 -99.200 -91.000 TYR 509 0.840 70.616 12.069 102.717 -99.200 -91.000 TRP 511 1.040 70.758 9.935 92.196 -99.200 -91.000 TRP6 511 1.020 69.260 11.762 92.359 -99.200 -91.000 TYR 515 0.840 65.647 7.494 93.083 -99.200 -91.000 TYR 522 0.840 54.776 11.751 97.262 -99.200 -91.000 TYR 528 0.840 47.848 15.076 108.952 -99.200 -91.000 TRP 529 1.040 45.978 13.849 102.614 -99.200 -91.000 TRP6 529 1.020 44.250 15.183 101.729 -99.200 -91.000 PHE 533 1.000 39.584 13.454 104.141 -99.200 -91.000 TRP 537 1.040 42.060 7.635 101.305 -99.200 -91.000 TRP6 537 1.020 42.227 9.993 101.307 -99.200 -91.000 TYR 543 0.840 38.632 7.118 89.714 -99.200 -91.000 TRP 548 1.040 39.756 16.894 82.823 -99.200 -91.000 TRP6 548 1.020 41.642 16.811 84.253 -99.200 -91.000 PHE 549 1.000 37.568 9.873 84.249 -99.200 -91.000 HIS 558 0.900 44.114 14.503 69.583 -99.200 -91.000 HIS 562 0.900 35.410 10.296 76.783 -99.200 -91.000 TYR 568 0.840 42.584 7.783 86.697 -99.200 -91.000 TYR 575 0.840 50.559 6.813 92.479 -99.200 -91.000 TYR 576 0.840 45.860 3.109 94.706 -99.200 -91.000 TRP 581 1.040 50.763 3.893 99.151 -99.200 -91.000 TRP6 581 1.020 50.116 6.086 98.540 -99.200 -91.000 PHE 599 1.000 55.964 7.376 112.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4nD1 MET 1 HA -0.04 -0.12 0.23 -0.75 4.52 3.84 1b4nD1 MET 1 HB2 -0.03 -0.12 0.03 -0.04 2.15 1.98 1b4nD1 MET 1 HB3 -0.02 0.05 -0.03 -0.04 2.03 1.99 1b4nD1 MET 1 HG2 0.24 0.20 -0.33 -0.04 2.63 2.70 1b4nD1 MET 1 HG3 0.33 -0.02 0.02 -0.04 2.56 2.85 1b4nD1 MET 1 HE3 -0.05 -0.00 -0.38 -0.04 2.10 1.62 1b4nD1 TYR 2 H 0.13 0.10 0.17 -0.55 8.29 8.14 1b4nD1 TYR 2 HA -0.12 0.20 0.71 -0.75 4.56 4.60 1b4nD1 TYR 2 HB2 -0.07 0.05 -0.02 -0.04 3.06 2.98 1b4nD1 TYR 2 HB3 -0.13 -0.00 0.02 -0.04 2.98 2.83 1b4nD1 TYR 2 HD2 -0.06 -0.00 -0.22 -0.04 7.15 6.83 1b4nD1 TYR 2 HE2 -0.03 -0.05 -0.07 -0.04 6.85 6.66 1b4nD1 GLY 3 H -0.12 0.89 0.28 -0.55 8.43 8.94 1b4nD1 GLY 3 HA2 -0.29 0.03 0.35 -0.51 4.01 3.58 1b4nD1 GLY 3 HA3 -0.45 -0.11 0.43 -0.51 4.01 3.37 1b4nD1 TRP 4 H -0.07 0.27 0.19 -0.55 7.97 7.82 1b4nD1 TRP 4 HA -0.03 0.04 0.39 -0.75 4.62 4.27 1b4nD1 TRP 4 HB2 -0.04 0.06 -0.05 -0.04 3.23 3.16 1b4nD1 TRP 4 HB3 0.05 -0.23 0.08 -0.04 3.23 3.09 1b4nD1 TRP 4 HD1 0.15 -0.03 0.08 -0.04 7.22 7.37 1b4nD1 TRP 4 HE1 0.07 0.53 0.25 -0.04 10.20 11.02 1b4nD1 TRP 4 HE3 -0.01 0.12 0.12 -0.04 7.59 7.77 1b4nD1 TRP 4 HZ2 0.11 0.04 0.01 -0.04 7.44 7.56 1b4nD1 TRP 4 HZ3 0.04 0.00 0.07 -0.04 7.13 7.19 1b4nD1 TRP 4 HH2 0.19 -0.06 -0.01 -0.04 7.19 7.26 1b4nD1 TRP 5 H 0.41 -0.05 0.16 -0.55 7.97 7.95 1b4nD1 TRP 5 HA 0.07 0.27 0.65 -0.75 4.62 4.86 1b4nD1 TRP 5 HB2 0.15 -0.20 0.06 -0.04 3.23 3.19 1b4nD1 TRP 5 HB3 0.06 0.09 0.00 -0.04 3.23 3.34 1b4nD1 TRP 5 HD1 0.11 -0.04 -0.42 -0.04 7.22 6.83 1b4nD1 TRP 5 HE1 0.02 0.43 0.03 -0.04 10.20 10.64 1b4nD1 TRP 5 HE3 0.00 -0.02 0.06 -0.04 7.59 7.59 1b4nD1 TRP 5 HZ2 -0.01 0.01 -0.27 -0.04 7.44 7.13 1b4nD1 TRP 5 HZ3 -0.01 -0.05 0.03 -0.04 7.13 7.05 1b4nD1 TRP 5 HH2 -0.01 0.04 -0.08 -0.04 7.19 7.10 1b4nD1 GLY 6 H 0.27 -0.07 0.09 -0.55 8.43 8.17 1b4nD1 GLY 6 HA2 -0.85 -0.03 0.24 -0.51 4.01 2.87 1b4nD1 GLY 6 HA3 -0.23 0.16 0.45 -0.51 4.01 3.88 1b4nD1 ARG 7 H 0.39 -0.03 -0.11 -0.55 8.46 8.15 1b4nD1 ARG 7 HA 0.24 0.32 0.99 -0.75 4.34 5.14 1b4nD1 ARG 7 HB2 0.17 0.12 0.11 -0.04 1.90 2.26 1b4nD1 ARG 7 HB3 0.18 -0.01 -0.07 -0.04 1.80 1.87 1b4nD1 ARG 7 HG2 0.12 0.09 -0.40 -0.04 1.67 1.45 1b4nD1 ARG 7 HG3 0.23 0.14 -0.30 -0.04 1.67 1.70 1b4nD1 ARG 7 HD2 0.06 -0.06 -0.09 -0.04 3.22 3.09 1b4nD1 ARG 7 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.18 1b4nD1 ILE 8 H 0.28 0.79 0.24 -0.55 8.25 9.01 1b4nD1 ILE 8 HA 0.26 0.07 0.96 -0.75 4.18 4.71 1b4nD1 ILE 8 HB 0.20 0.01 0.04 -0.04 1.89 2.09 1b4nD1 ILE 8 HG12 0.12 -0.01 -0.21 -0.04 1.49 1.35 1b4nD1 ILE 8 HG13 0.43 -0.10 -0.51 -0.04 1.21 0.99 1b4nD1 ILE 8 HG23 0.09 0.00 -0.36 -0.04 0.93 0.62 1b4nD1 ILE 8 HD13 -0.09 0.00 -0.21 -0.04 0.88 0.54 1b4nD1 LEU 9 H 0.05 0.44 0.27 -0.55 8.37 8.58 1b4nD1 LEU 9 HA -0.09 0.13 0.73 -0.75 4.35 4.37 1b4nD1 LEU 9 HB2 -1.22 0.01 0.05 -0.04 1.64 0.44 1b4nD1 LEU 9 HB3 -0.38 0.00 0.21 -0.04 1.64 1.43 1b4nD1 LEU 9 HG -0.22 -0.02 -0.32 -0.04 1.64 1.03 1b4nD1 LEU 9 HD13 -0.27 0.05 -0.03 -0.04 0.93 0.63 1b4nD1 LEU 9 HD23 -0.59 -0.00 -0.11 -0.04 0.89 0.15 1b4nD1 ARG 10 H -0.04 0.76 0.45 -0.55 8.46 9.07 1b4nD1 ARG 10 HA -0.01 0.28 1.08 -0.75 4.34 4.94 1b4nD1 ARG 10 HB2 -0.00 -0.12 0.03 -0.04 1.90 1.77 1b4nD1 ARG 10 HB3 -0.00 0.03 -0.03 -0.04 1.80 1.76 1b4nD1 ARG 10 HG2 0.03 0.06 -0.12 -0.04 1.67 1.60 1b4nD1 ARG 10 HG3 0.02 -0.05 -0.12 -0.04 1.67 1.48 1b4nD1 ARG 10 HD2 0.03 0.03 -0.40 -0.04 3.22 2.83 1b4nD1 ARG 10 HD3 0.03 -0.04 -0.17 -0.04 3.22 3.00 1b4nD1 VAL 11 H -0.00 0.66 0.32 -0.55 8.24 8.67 1b4nD1 VAL 11 HA -0.02 0.26 1.04 -0.75 4.13 4.66 1b4nD1 VAL 11 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1b4nD1 VAL 11 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.65 1b4nD1 VAL 11 HG23 -0.05 0.01 -0.34 -0.04 0.95 0.53 1b4nD1 ASN 12 H -0.01 0.75 0.18 -0.55 8.53 8.90 1b4nD1 ASN 12 HA -0.01 0.27 0.90 -0.75 4.76 5.17 1b4nD1 ASN 12 HB2 -0.01 0.09 0.05 -0.04 2.88 2.97 1b4nD1 ASN 12 HB3 -0.01 -0.17 0.23 -0.04 2.79 2.79 1b4nD1 ASN 12 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.99 1b4nD1 ASN 12 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.71 1b4nD1 LEU 13 H -0.00 1.04 0.37 -0.55 8.37 9.23 1b4nD1 LEU 13 HA -0.01 0.09 0.45 -0.75 4.35 4.12 1b4nD1 LEU 13 HB2 -0.00 0.03 -0.17 -0.04 1.64 1.46 1b4nD1 LEU 13 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 1b4nD1 LEU 13 HG 0.02 0.07 -0.13 -0.04 1.64 1.56 1b4nD1 LEU 13 HD13 0.04 0.03 -0.15 -0.04 0.93 0.81 1b4nD1 LEU 13 HD23 0.00 -0.02 -0.18 -0.04 0.89 0.66 1b4nD1 THR 14 H -0.02 0.07 -0.10 -0.55 8.28 7.69 1b4nD1 THR 14 HA -0.02 0.35 0.59 -0.75 4.39 4.54 1b4nD1 THR 14 HB -0.02 -0.06 0.08 -0.04 4.32 4.28 1b4nD1 THR 14 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 1b4nD1 THR 15 H -0.02 -0.01 -0.12 -0.55 8.28 7.57 1b4nD1 THR 15 HA -0.02 0.26 0.78 -0.75 4.39 4.65 1b4nD1 THR 15 HB -0.02 0.04 0.10 -0.04 4.32 4.40 1b4nD1 THR 15 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.12 1b4nD1 GLY 16 H -0.02 0.33 -0.17 -0.55 8.43 8.03 1b4nD1 GLY 16 HA2 -0.02 0.04 0.29 -0.51 4.01 3.80 1b4nD1 GLY 16 HA3 -0.02 0.09 0.50 -0.51 4.01 4.06 1b4nD1 GLU 17 H -0.02 -0.10 -0.40 -0.55 8.60 7.54 1b4nD1 GLU 17 HA -0.01 0.11 0.53 -0.75 4.29 4.16 1b4nD1 GLU 17 HB2 -0.01 0.03 -0.01 -0.04 2.09 2.06 1b4nD1 GLU 17 HB3 -0.01 -0.09 0.06 -0.04 1.99 1.91 1b4nD1 GLU 17 HG2 -0.01 0.05 -0.33 -0.04 2.34 2.01 1b4nD1 GLU 17 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 1b4nD1 VAL 18 H -0.01 0.23 0.24 -0.55 8.24 8.15 1b4nD1 VAL 18 HA -0.02 0.34 1.08 -0.75 4.13 4.77 1b4nD1 VAL 18 HB -0.02 -0.02 0.18 -0.04 2.12 2.22 1b4nD1 VAL 18 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 1b4nD1 VAL 18 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 1b4nD1 LYS 19 H -0.02 0.50 0.33 -0.55 8.42 8.67 1b4nD1 LYS 19 HA 0.01 0.18 0.76 -0.75 4.32 4.51 1b4nD1 LYS 19 HB2 0.02 -0.05 0.09 -0.04 1.87 1.88 1b4nD1 LYS 19 HB3 0.01 0.06 -0.06 -0.04 1.79 1.76 1b4nD1 LYS 19 HG2 -0.00 -0.02 -0.27 -0.04 1.46 1.12 1b4nD1 LYS 19 HG3 0.00 -0.02 -0.12 -0.04 1.46 1.29 1b4nD1 LYS 19 HD2 0.02 0.02 -0.15 -0.04 1.69 1.53 1b4nD1 LYS 19 HD3 0.01 0.00 -0.11 -0.04 1.68 1.54 1b4nD1 LYS 19 HE2 -0.00 -0.00 -0.15 -0.04 2.99 2.80 1b4nD1 LYS 19 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.82 1b4nD1 VAL 20 H 0.04 0.20 0.14 -0.55 8.24 8.06 1b4nD1 VAL 20 HA 0.06 0.22 1.13 -0.75 4.13 4.78 1b4nD1 VAL 20 HB 0.08 -0.03 0.12 -0.04 2.12 2.25 1b4nD1 VAL 20 HG13 0.16 0.01 -0.27 -0.04 0.97 0.83 1b4nD1 VAL 20 HG23 0.12 0.00 -0.18 -0.04 0.95 0.85 1b4nD1 GLN 21 H 0.09 0.61 0.25 -0.55 8.47 8.88 1b4nD1 GLN 21 HA 0.09 0.07 0.65 -0.75 4.36 4.41 1b4nD1 GLN 21 HB2 0.07 -0.01 -0.01 -0.04 2.15 2.16 1b4nD1 GLN 21 HB3 0.11 0.09 0.10 -0.04 2.02 2.27 1b4nD1 GLN 21 HG2 0.24 -0.06 -0.77 -0.04 2.40 1.77 1b4nD1 GLN 21 HG3 0.14 0.05 -0.19 -0.04 2.39 2.36 1b4nD1 GLN 21 HE21 0.06 -0.00 -0.14 -0.04 6.97 6.84 1b4nD1 GLN 21 HE22 0.31 0.02 -0.21 -0.04 7.69 7.77 1b4nD1 GLU 22 H 0.11 0.15 0.20 -0.55 8.60 8.51 1b4nD1 GLU 22 HA 0.12 0.33 0.96 -0.75 4.29 4.95 1b4nD1 GLU 22 HB2 0.06 -0.09 0.13 -0.04 2.09 2.15 1b4nD1 GLU 22 HB3 0.03 0.11 0.10 -0.04 1.99 2.18 1b4nD1 GLU 22 HG2 0.07 0.04 -0.11 -0.04 2.34 2.30 1b4nD1 GLU 22 HG3 0.06 -0.04 0.10 -0.04 2.34 2.41 1b4nD1 TYR 23 H 0.07 0.34 0.08 -0.55 8.29 8.22 1b4nD1 TYR 23 HA 0.15 0.20 0.89 -0.75 4.56 5.05 1b4nD1 TYR 23 HB2 0.14 0.00 0.01 -0.04 3.06 3.17 1b4nD1 TYR 23 HB3 0.31 -0.00 -0.16 -0.04 2.98 3.09 1b4nD1 TYR 23 HD2 -0.07 0.04 -0.27 -0.04 7.15 6.80 1b4nD1 TYR 23 HE2 -0.03 -0.04 -0.28 -0.04 6.85 6.46 1b4nD1 PRO 24 HA -0.08 0.10 0.46 -0.51 4.44 4.41 1b4nD1 PRO 24 HB2 -0.10 -0.16 0.04 -0.04 2.28 2.02 1b4nD1 PRO 24 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 1b4nD1 PRO 24 HG2 0.06 0.06 0.06 -0.04 2.03 2.18 1b4nD1 PRO 24 HG3 0.07 0.11 0.08 -0.04 2.03 2.24 1b4nD1 PRO 24 HD2 0.12 0.08 0.14 -0.04 3.68 3.98 1b4nD1 PRO 24 HD3 0.26 0.23 0.22 -0.04 3.65 4.32 1b4nD1 GLU 25 H -0.15 0.20 0.20 -0.55 8.60 8.31 1b4nD1 GLU 25 HA -0.35 0.17 0.46 -0.75 4.29 3.80 1b4nD1 GLU 25 HB2 -0.15 0.14 0.14 -0.04 2.09 2.18 1b4nD1 GLU 25 HB3 -0.13 -0.05 0.15 -0.04 1.99 1.92 1b4nD1 GLU 25 HG2 -0.15 -0.05 -0.21 -0.04 2.34 1.89 1b4nD1 GLU 25 HG3 -0.23 -0.01 0.08 -0.04 2.34 2.15 1b4nD1 GLU 26 H -0.17 0.11 -0.19 -0.55 8.60 7.80 1b4nD1 GLU 26 HA -0.23 0.16 0.72 -0.75 4.29 4.19 1b4nD1 GLU 26 HB2 -0.13 0.05 0.09 -0.04 2.09 2.06 1b4nD1 GLU 26 HB3 -0.12 0.05 0.05 -0.04 1.99 1.92 1b4nD1 GLU 26 HG2 -0.12 0.04 -0.19 -0.04 2.34 2.03 1b4nD1 GLU 26 HG3 -0.08 0.06 -0.03 -0.04 2.34 2.24 1b4nD1 VAL 27 H -0.23 0.34 -0.40 -0.55 8.24 7.39 1b4nD1 VAL 27 HA -0.24 0.13 0.54 -0.75 4.13 3.81 1b4nD1 VAL 27 HB -0.26 0.19 0.06 -0.04 2.12 2.06 1b4nD1 VAL 27 HG13 -1.30 0.01 -0.17 -0.04 0.97 -0.54 1b4nD1 VAL 27 HG23 -0.46 -0.00 -0.02 -0.04 0.95 0.44 1b4nD1 ALA 28 H -0.36 0.19 -0.40 -0.55 8.40 7.28 1b4nD1 ALA 28 HA -0.23 0.09 0.35 -0.75 4.34 3.79 1b4nD1 ALA 28 HB3 -1.35 0.08 0.05 -0.04 1.41 0.16 1b4nD1 LYS 29 H -0.48 0.14 -0.19 -0.55 8.42 7.34 1b4nD1 LYS 29 HA 0.08 0.11 0.48 -0.75 4.32 4.24 1b4nD1 LYS 29 HB2 -0.21 -0.02 0.15 -0.04 1.87 1.75 1b4nD1 LYS 29 HB3 -0.10 -0.00 -0.02 -0.04 1.79 1.62 1b4nD1 LYS 29 HG2 0.09 0.01 0.03 -0.04 1.46 1.55 1b4nD1 LYS 29 HG3 -0.35 0.13 0.09 -0.04 1.46 1.29 1b4nD1 LYS 29 HD2 -0.11 -0.01 0.00 -0.04 1.69 1.52 1b4nD1 LYS 29 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1b4nD1 LYS 29 HE2 -0.06 0.05 -0.02 -0.04 2.99 2.91 1b4nD1 LYS 29 HE3 -0.14 -0.05 -0.03 -0.04 2.99 2.73 1b4nD1 LYS 30 H -0.21 0.23 -0.44 -0.55 8.42 7.45 1b4nD1 LYS 30 HA -0.20 0.06 0.44 -0.75 4.32 3.87 1b4nD1 LYS 30 HB2 -0.25 0.31 0.23 -0.04 1.87 2.12 1b4nD1 LYS 30 HB3 -0.68 0.02 -0.04 -0.04 1.79 1.05 1b4nD1 LYS 30 HG2 -0.31 -0.00 0.07 -0.04 1.46 1.18 1b4nD1 LYS 30 HG3 -0.20 -0.05 0.04 -0.04 1.46 1.20 1b4nD1 LYS 30 HD2 -0.39 -0.03 -0.01 -0.04 1.69 1.21 1b4nD1 LYS 30 HD3 -0.42 0.08 0.02 -0.04 1.68 1.32 1b4nD1 LYS 30 HE2 -0.08 -0.04 0.04 -0.04 2.99 2.87 1b4nD1 LYS 30 HE3 -0.07 -0.08 0.00 -0.04 2.99 2.79 1b4nD1 PHE 31 H -0.04 0.34 -0.25 -0.55 8.34 7.84 1b4nD1 PHE 31 HA 0.01 0.21 0.84 -0.75 4.62 4.93 1b4nD1 PHE 31 HB2 -0.15 0.16 -0.07 -0.04 3.15 3.05 1b4nD1 PHE 31 HB3 -0.00 -0.20 -0.27 -0.04 3.06 2.55 1b4nD1 PHE 31 HD2 -0.21 0.03 0.02 -0.04 7.28 7.07 1b4nD1 PHE 31 HE2 -0.11 -0.03 -0.08 -0.04 7.38 7.13 1b4nD1 PHE 31 HZ 0.18 0.01 -0.06 -0.04 7.32 7.41 1b4nD1 ILE 32 H 0.12 0.25 -0.34 -0.55 8.25 7.73 1b4nD1 ILE 32 HA 0.47 0.22 0.46 -0.75 4.18 4.58 1b4nD1 ILE 32 HB 0.08 0.08 0.00 -0.04 1.89 2.01 1b4nD1 ILE 32 HG12 0.14 0.11 -0.09 -0.04 1.49 1.61 1b4nD1 ILE 32 HG13 0.06 0.01 -0.48 -0.04 1.21 0.76 1b4nD1 ILE 32 HG23 0.00 0.00 -0.18 -0.04 0.93 0.72 1b4nD1 ILE 32 HD13 -0.29 -0.04 -0.11 -0.04 0.88 0.40 1b4nD1 GLY 33 H 0.19 0.67 0.28 -0.55 8.43 9.02 1b4nD1 GLY 33 HA2 0.21 -0.06 0.31 -0.51 4.01 3.96 1b4nD1 GLY 33 HA3 0.24 0.20 0.84 -0.51 4.01 4.78 1b4nD1 GLY 34 H 0.16 0.99 0.05 -0.55 8.43 9.08 1b4nD1 GLY 34 HA2 0.13 0.06 0.06 -0.51 4.01 3.74 1b4nD1 GLY 34 HA3 0.11 0.18 0.31 -0.51 4.01 4.10 1b4nD1 ARG 35 H 0.11 0.63 0.27 -0.55 8.46 8.93 1b4nD1 ARG 35 HA 0.16 -0.05 0.32 -0.75 4.34 4.02 1b4nD1 ARG 35 HB2 0.15 -0.07 0.08 -0.04 1.90 2.02 1b4nD1 ARG 35 HB3 0.11 0.07 -0.00 -0.04 1.80 1.93 1b4nD1 ARG 35 HG2 0.04 0.04 -0.30 -0.04 1.67 1.41 1b4nD1 ARG 35 HG3 0.17 -0.05 -0.02 -0.04 1.67 1.73 1b4nD1 ARG 35 HD2 0.10 0.06 -0.03 -0.04 3.22 3.30 1b4nD1 ARG 35 HD3 -0.01 0.06 -0.03 -0.04 3.22 3.20 1b4nD1 GLY 36 H 0.12 0.51 -0.15 -0.55 8.43 8.37 1b4nD1 GLY 36 HA2 0.20 -0.00 0.47 -0.51 4.01 4.16 1b4nD1 GLY 36 HA3 0.22 0.37 0.46 -0.51 4.01 4.55 1b4nD1 LEU 37 H 0.13 0.29 -0.39 -0.55 8.37 7.85 1b4nD1 LEU 37 HA 0.03 0.02 0.28 -0.75 4.35 3.93 1b4nD1 LEU 37 HB2 0.09 -0.03 -0.09 -0.04 1.64 1.57 1b4nD1 LEU 37 HB3 0.09 0.09 -0.12 -0.04 1.64 1.65 1b4nD1 LEU 37 HG 0.02 -0.04 -0.20 -0.04 1.64 1.38 1b4nD1 LEU 37 HD13 -0.32 -0.00 -0.16 -0.04 0.93 0.40 1b4nD1 LEU 37 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.65 1b4nD1 ALA 38 H 0.10 0.59 -0.25 -0.55 8.40 8.28 1b4nD1 ALA 38 HA 0.05 -0.01 0.28 -0.75 4.34 3.91 1b4nD1 ALA 38 HB3 0.13 0.01 -0.08 -0.04 1.41 1.43 1b4nD1 ALA 39 H 0.04 0.59 -0.30 -0.55 8.40 8.19 1b4nD1 ALA 39 HA -0.07 0.01 0.35 -0.75 4.34 3.87 1b4nD1 ALA 39 HB3 -0.17 0.05 0.08 -0.04 1.41 1.33 1b4nD1 TRP 40 H -0.05 0.40 -0.22 -0.55 7.97 7.56 1b4nD1 TRP 40 HA -0.25 0.03 0.38 -0.75 4.62 4.03 1b4nD1 TRP 40 HB2 -1.39 0.03 0.05 -0.04 3.23 1.88 1b4nD1 TRP 40 HB3 -0.47 0.10 0.10 -0.04 3.23 2.92 1b4nD1 TRP 40 HD1 -0.35 0.01 -0.02 -0.04 7.22 6.82 1b4nD1 TRP 40 HE1 -0.18 -0.02 -0.05 -0.04 10.20 9.91 1b4nD1 TRP 40 HE3 -0.25 0.08 -0.10 -0.04 7.59 7.28 1b4nD1 TRP 40 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.32 1b4nD1 TRP 40 HZ3 -0.26 -0.02 -0.14 -0.04 7.13 6.68 1b4nD1 TRP 40 HH2 0.04 -0.01 -0.06 -0.04 7.19 7.12 1b4nD1 ILE 41 H 0.02 0.62 -0.13 -0.55 8.25 8.21 1b4nD1 ILE 41 HA -0.65 -0.00 0.32 -0.75 4.18 3.09 1b4nD1 ILE 41 HB -0.06 0.09 0.06 -0.04 1.89 1.94 1b4nD1 ILE 41 HG12 -0.13 -0.03 -0.11 -0.04 1.49 1.18 1b4nD1 ILE 41 HG13 -0.22 -0.05 -0.07 -0.04 1.21 0.83 1b4nD1 ILE 41 HG23 -0.12 -0.01 -0.32 -0.04 0.93 0.44 1b4nD1 ILE 41 HD13 0.05 0.05 -0.23 -0.04 0.88 0.71 1b4nD1 LEU 42 H -0.05 0.66 -0.18 -0.55 8.37 8.24 1b4nD1 LEU 42 HA -0.07 -0.02 0.26 -0.75 4.35 3.77 1b4nD1 LEU 42 HB2 -0.05 0.16 0.11 -0.04 1.64 1.82 1b4nD1 LEU 42 HB3 -0.34 0.01 -0.12 -0.04 1.64 1.15 1b4nD1 LEU 42 HG -0.06 0.01 -0.06 -0.04 1.64 1.49 1b4nD1 LEU 42 HD13 -0.19 -0.03 -0.15 -0.04 0.93 0.51 1b4nD1 LEU 42 HD23 -0.07 0.01 0.01 -0.04 0.89 0.79 1b4nD1 TRP 43 H 0.16 0.48 -0.34 -0.55 7.97 7.72 1b4nD1 TRP 43 HA 0.29 0.03 0.31 -0.75 4.62 4.50 1b4nD1 TRP 43 HB2 0.12 0.02 0.06 -0.04 3.23 3.38 1b4nD1 TRP 43 HB3 -0.00 0.09 0.10 -0.04 3.23 3.38 1b4nD1 TRP 43 HD1 0.10 -0.01 -0.24 -0.04 7.22 7.03 1b4nD1 TRP 43 HE1 0.46 -0.01 -0.14 -0.04 10.20 10.46 1b4nD1 TRP 43 HE3 0.27 0.02 -0.03 -0.04 7.59 7.81 1b4nD1 TRP 43 HZ2 0.03 0.01 0.03 -0.04 7.44 7.47 1b4nD1 TRP 43 HZ3 -0.02 0.03 -0.55 -0.04 7.13 6.55 1b4nD1 TRP 43 HH2 -0.06 0.01 -0.07 -0.04 7.19 7.03 1b4nD1 ASN 44 H -0.09 0.36 -0.28 -0.55 8.53 7.97 1b4nD1 ASN 44 HA -0.21 0.09 0.60 -0.75 4.76 4.49 1b4nD1 ASN 44 HB2 -0.44 0.08 0.13 -0.04 2.88 2.61 1b4nD1 ASN 44 HB3 -0.24 -0.06 -0.03 -0.04 2.79 2.42 1b4nD1 ASN 44 HD21 -0.37 -0.12 -0.04 -0.04 7.03 6.46 1b4nD1 ASN 44 HD22 -0.83 0.51 0.07 -0.04 7.74 7.44 1b4nD1 GLU 45 H -0.17 0.69 0.05 -0.55 8.60 8.62 1b4nD1 GLU 45 HA -0.12 0.16 0.82 -0.75 4.29 4.40 1b4nD1 GLU 45 HB2 -0.12 0.01 -0.05 -0.04 2.09 1.90 1b4nD1 GLU 45 HB3 -0.10 -0.02 0.10 -0.04 1.99 1.93 1b4nD1 GLU 45 HG2 -0.17 -0.02 -0.15 -0.04 2.34 1.96 1b4nD1 GLU 45 HG3 -0.26 0.11 0.02 -0.04 2.34 2.17 1b4nD1 ALA 46 H -0.07 0.41 -0.35 -0.55 8.40 7.84 1b4nD1 ALA 46 HA -0.04 0.20 0.76 -0.75 4.34 4.51 1b4nD1 ALA 46 HB3 0.06 0.02 0.09 -0.04 1.41 1.53 1b4nD1 ARG 47 H -0.13 0.17 -0.24 -0.55 8.46 7.71 1b4nD1 ARG 47 HA -0.27 0.08 0.52 -0.75 4.34 3.93 1b4nD1 ARG 47 HB2 -0.24 0.12 0.06 -0.04 1.90 1.79 1b4nD1 ARG 47 HB3 -0.16 -0.04 0.11 -0.04 1.80 1.67 1b4nD1 ARG 47 HG2 -0.17 -0.04 -0.10 -0.04 1.67 1.33 1b4nD1 ARG 47 HG3 -0.28 0.02 -0.02 -0.04 1.67 1.35 1b4nD1 ARG 47 HD2 -0.18 -0.06 -0.01 -0.04 3.22 2.93 1b4nD1 ARG 47 HD3 -0.36 0.02 0.02 -0.04 3.22 2.85 1b4nD1 GLY 48 H -0.23 0.21 0.20 -0.55 8.43 8.07 1b4nD1 GLY 48 HA2 -0.14 0.10 0.34 -0.51 4.01 3.80 1b4nD1 GLY 48 HA3 -0.12 -0.01 0.32 -0.51 4.01 3.69 1b4nD1 VAL 49 H -0.08 0.13 -0.47 -0.55 8.24 7.27 1b4nD1 VAL 49 HA -0.06 0.12 0.58 -0.75 4.13 4.02 1b4nD1 VAL 49 HB -0.04 -0.12 -0.12 -0.04 2.12 1.79 1b4nD1 VAL 49 HG13 -0.06 0.04 -0.31 -0.04 0.97 0.59 1b4nD1 VAL 49 HG23 -0.03 0.03 -0.30 -0.04 0.95 0.61 1b4nD1 GLU 50 H -0.04 0.05 0.10 -0.55 8.60 8.17 1b4nD1 GLU 50 HA -0.05 0.25 0.68 -0.75 4.29 4.42 1b4nD1 GLU 50 HB2 -0.03 -0.09 0.18 -0.04 2.09 2.11 1b4nD1 GLU 50 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 1b4nD1 GLU 50 HG2 -0.04 0.04 -0.01 -0.04 2.34 2.28 1b4nD1 GLU 50 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.27 1b4nD1 PRO 51 HA -0.03 0.05 0.28 -0.51 4.44 4.23 1b4nD1 PRO 51 HB2 -0.03 -0.02 -0.00 -0.04 2.28 2.19 1b4nD1 PRO 51 HB3 -0.03 0.13 -0.32 -0.04 2.02 1.75 1b4nD1 PRO 51 HG2 -0.04 0.04 0.06 -0.04 2.03 2.06 1b4nD1 PRO 51 HG3 -0.04 0.08 -0.10 -0.04 2.03 1.93 1b4nD1 PRO 51 HD2 -0.04 0.04 0.19 -0.04 3.68 3.83 1b4nD1 PRO 51 HD3 -0.05 0.34 0.28 -0.04 3.65 4.18 1b4nD1 LEU 52 H -0.02 0.01 -0.38 -0.55 8.37 7.43 1b4nD1 LEU 52 HA -0.01 0.26 0.85 -0.75 4.35 4.70 1b4nD1 LEU 52 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.53 1b4nD1 LEU 52 HB3 -0.00 0.05 0.16 -0.04 1.64 1.80 1b4nD1 LEU 52 HG -0.02 -0.11 -0.12 -0.04 1.64 1.35 1b4nD1 LEU 52 HD13 -0.02 0.00 0.00 -0.04 0.93 0.88 1b4nD1 LEU 52 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 1b4nD1 SER 53 H -0.02 0.61 -0.17 -0.55 8.46 8.33 1b4nD1 SER 53 HA -0.02 0.16 0.66 -0.75 4.49 4.53 1b4nD1 SER 53 HB2 -0.03 -0.02 0.17 -0.04 3.95 4.03 1b4nD1 SER 53 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.94 1b4nD1 PRO 54 HA -0.01 0.38 0.40 -0.51 4.44 4.70 1b4nD1 PRO 54 HB2 -0.02 -0.05 -0.03 -0.04 2.28 2.13 1b4nD1 PRO 54 HB3 -0.02 -0.05 -0.14 -0.04 2.02 1.77 1b4nD1 PRO 54 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 1b4nD1 PRO 54 HG3 -0.02 0.16 0.03 -0.04 2.03 2.17 1b4nD1 PRO 54 HD2 -0.02 0.02 0.19 -0.04 3.68 3.83 1b4nD1 PRO 54 HD3 -0.02 0.16 0.26 -0.04 3.65 4.01 1b4nD1 GLU 55 H -0.03 0.02 -0.38 -0.55 8.60 7.67 1b4nD1 GLU 55 HA -0.03 0.06 0.59 -0.75 4.29 4.15 1b4nD1 GLU 55 HB2 -0.04 -0.06 0.01 -0.04 2.09 1.97 1b4nD1 GLU 55 HB3 -0.04 0.06 0.02 -0.04 1.99 1.99 1b4nD1 GLU 55 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.28 1b4nD1 GLU 55 HG3 -0.03 -0.00 -0.03 -0.04 2.34 2.23 1b4nD1 ASN 56 H -0.03 0.30 -0.29 -0.55 8.53 7.97 1b4nD1 ASN 56 HA -0.03 -0.03 0.41 -0.75 4.76 4.36 1b4nD1 ASN 56 HB2 -0.03 0.06 -0.04 -0.04 2.88 2.83 1b4nD1 ASN 56 HB3 -0.03 0.15 -0.01 -0.04 2.79 2.86 1b4nD1 ASN 56 HD21 -0.05 0.05 0.09 -0.04 7.03 7.07 1b4nD1 ASN 56 HD22 -0.03 0.79 0.23 -0.04 7.74 8.68 1b4nD1 LYS 57 H -0.05 0.03 0.16 -0.55 8.42 8.01 1b4nD1 LYS 57 HA -0.03 0.36 1.07 -0.75 4.32 4.97 1b4nD1 LYS 57 HB2 -0.06 -0.11 0.02 -0.04 1.87 1.67 1b4nD1 LYS 57 HB3 -0.05 -0.06 -0.12 -0.04 1.79 1.52 1b4nD1 LYS 57 HG2 -0.05 0.17 -0.21 -0.04 1.46 1.33 1b4nD1 LYS 57 HG3 -0.07 -0.06 -0.17 -0.04 1.46 1.13 1b4nD1 LYS 57 HD2 -0.05 -0.13 -0.16 -0.04 1.69 1.31 1b4nD1 LYS 57 HD3 -0.04 0.07 -0.16 -0.04 1.68 1.51 1b4nD1 LYS 57 HE2 -0.06 -0.11 -0.05 -0.04 2.99 2.72 1b4nD1 LYS 57 HE3 -0.04 -0.10 -0.07 -0.04 2.99 2.74 1b4nD1 LEU 58 H -0.03 0.64 0.26 -0.55 8.37 8.70 1b4nD1 LEU 58 HA -0.15 0.24 0.89 -0.75 4.35 4.58 1b4nD1 LEU 58 HB2 -0.02 0.09 -0.05 -0.04 1.64 1.62 1b4nD1 LEU 58 HB3 0.03 -0.10 0.18 -0.04 1.64 1.70 1b4nD1 LEU 58 HG -0.43 -0.06 -0.21 -0.04 1.64 0.89 1b4nD1 LEU 58 HD13 -0.18 0.03 -0.06 -0.04 0.93 0.68 1b4nD1 LEU 58 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.86 1b4nD1 ILE 59 H -0.21 0.86 0.37 -0.55 8.25 8.72 1b4nD1 ILE 59 HA -0.07 0.27 0.98 -0.75 4.18 4.60 1b4nD1 ILE 59 HB -0.10 -0.10 0.06 -0.04 1.89 1.71 1b4nD1 ILE 59 HG12 -0.04 -0.03 -0.20 -0.04 1.49 1.18 1b4nD1 ILE 59 HG13 -0.08 0.04 -0.40 -0.04 1.21 0.72 1b4nD1 ILE 59 HG23 0.02 -0.03 -0.26 -0.04 0.93 0.62 1b4nD1 ILE 59 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 1b4nD1 PHE 60 H 0.12 0.55 0.22 -0.55 8.34 8.69 1b4nD1 PHE 60 HA 0.06 0.22 0.89 -0.75 4.62 5.03 1b4nD1 PHE 60 HB2 0.05 -0.00 0.23 -0.04 3.15 3.38 1b4nD1 PHE 60 HB3 0.07 -0.05 -0.00 -0.04 3.06 3.04 1b4nD1 PHE 60 HD2 0.04 0.05 -0.13 -0.04 7.28 7.21 1b4nD1 PHE 60 HE2 0.04 -0.01 -0.17 -0.04 7.38 7.20 1b4nD1 PHE 60 HZ 0.04 0.03 -0.18 -0.04 7.32 7.17 1b4nD1 ALA 61 H 0.10 0.56 0.09 -0.55 8.40 8.60 1b4nD1 ALA 61 HA 0.17 0.19 1.21 -0.75 4.34 5.15 1b4nD1 ALA 61 HB3 0.11 -0.02 -0.03 -0.04 1.41 1.43 1b4nD1 ALA 62 H 0.20 0.58 0.41 -0.55 8.40 9.04 1b4nD1 ALA 62 HA 0.16 0.07 0.88 -0.75 4.34 4.70 1b4nD1 ALA 62 HB3 0.20 0.04 0.13 -0.04 1.41 1.74 1b4nD1 GLY 63 H 0.16 0.18 0.29 -0.55 8.43 8.52 1b4nD1 GLY 63 HA2 0.21 0.16 0.89 -0.51 4.01 4.76 1b4nD1 GLY 63 HA3 0.11 0.20 -0.01 -0.51 4.01 3.80 1b4nD1 PRO 64 HA -0.12 0.15 0.29 -0.51 4.44 4.24 1b4nD1 PRO 64 HB2 -0.35 -0.03 -0.01 -0.04 2.28 1.85 1b4nD1 PRO 64 HB3 -0.88 -0.03 0.06 -0.04 2.02 1.13 1b4nD1 PRO 64 HG2 -0.18 -0.05 0.09 -0.04 2.03 1.84 1b4nD1 PRO 64 HG3 -0.59 0.04 0.13 -0.04 2.03 1.57 1b4nD1 PRO 64 HD2 0.04 0.17 0.26 -0.04 3.68 4.11 1b4nD1 PRO 64 HD3 0.19 0.31 0.32 -0.04 3.65 4.43 1b4nD1 PHE 65 H 0.22 0.49 -0.32 -0.55 8.34 8.18 1b4nD1 PHE 65 HA -0.10 0.02 0.40 -0.75 4.62 4.19 1b4nD1 PHE 65 HB2 0.01 0.12 -0.41 -0.04 3.15 2.83 1b4nD1 PHE 65 HB3 0.02 0.00 -0.24 -0.04 3.06 2.80 1b4nD1 PHE 65 HD2 -0.02 0.01 -0.21 -0.04 7.28 7.02 1b4nD1 PHE 65 HE2 0.04 -0.02 -0.16 -0.04 7.38 7.20 1b4nD1 PHE 65 HZ -0.02 -0.07 -0.04 -0.04 7.32 7.16 1b4nD1 ASN 66 H 0.17 0.26 0.01 -0.55 8.53 8.42 1b4nD1 ASN 66 HA 0.15 0.16 0.59 -0.75 4.76 4.90 1b4nD1 ASN 66 HB2 0.17 0.07 0.17 -0.04 2.88 3.24 1b4nD1 ASN 66 HB3 0.16 -0.05 0.05 -0.04 2.79 2.91 1b4nD1 ASN 66 HD21 0.18 0.24 0.16 -0.04 7.03 7.56 1b4nD1 ASN 66 HD22 0.19 0.21 -0.02 -0.04 7.74 8.08 1b4nD1 GLY 67 H 0.17 0.08 0.14 -0.55 8.43 8.27 1b4nD1 GLY 67 HA2 0.14 -0.07 0.48 -0.51 4.01 4.05 1b4nD1 GLY 67 HA3 0.14 0.17 0.63 -0.51 4.01 4.44 1b4nD1 LEU 68 H -0.02 0.29 -0.62 -0.55 8.37 7.48 1b4nD1 LEU 68 HA -0.11 0.14 0.79 -0.75 4.35 4.42 1b4nD1 LEU 68 HB2 -0.20 0.21 -0.04 -0.04 1.64 1.57 1b4nD1 LEU 68 HB3 -0.22 -0.07 -0.07 -0.04 1.64 1.23 1b4nD1 LEU 68 HG -0.09 0.10 -0.23 -0.04 1.64 1.39 1b4nD1 LEU 68 HD13 -0.19 0.03 -0.04 -0.04 0.93 0.68 1b4nD1 LEU 68 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.68 1b4nD1 PRO 69 HA -1.85 0.01 0.45 -0.51 4.44 2.54 1b4nD1 PRO 69 HB2 -0.14 -0.01 0.13 -0.04 2.28 2.21 1b4nD1 PRO 69 HB3 -0.19 -0.00 0.08 -0.04 2.02 1.87 1b4nD1 PRO 69 HG2 -0.17 0.01 0.11 -0.04 2.03 1.94 1b4nD1 PRO 69 HG3 -0.09 0.02 0.09 -0.04 2.03 2.00 1b4nD1 PRO 69 HD2 -0.19 0.12 0.15 -0.04 3.68 3.71 1b4nD1 PRO 69 HD3 -0.14 0.18 0.19 -0.04 3.65 3.84 1b4nD1 THR 70 H -0.51 0.38 0.29 -0.55 8.28 7.90 1b4nD1 THR 70 HA -0.34 0.20 0.91 -0.75 4.39 4.40 1b4nD1 THR 70 HB -0.46 -0.04 -0.06 -0.04 4.32 3.73 1b4nD1 THR 70 HG23 -0.66 -0.01 -0.20 -0.04 1.22 0.31 1b4nD1 PRO 71 HA -0.20 0.04 0.45 -0.51 4.44 4.22 1b4nD1 PRO 71 HB2 -0.11 -0.01 0.08 -0.04 2.28 2.21 1b4nD1 PRO 71 HB3 -0.30 0.01 0.01 -0.04 2.02 1.70 1b4nD1 PRO 71 HG2 -0.47 0.01 0.05 -0.04 2.03 1.59 1b4nD1 PRO 71 HG3 -0.84 0.13 0.13 -0.04 2.03 1.41 1b4nD1 PRO 71 HD2 -0.35 0.10 0.13 -0.04 3.68 3.52 1b4nD1 PRO 71 HD3 -0.46 0.20 0.24 -0.04 3.65 3.59 1b4nD1 SER 72 H 0.27 0.54 0.35 -0.55 8.46 9.08 1b4nD1 SER 72 HA 0.21 0.05 0.13 -0.75 4.49 4.12 1b4nD1 SER 72 HB2 0.15 0.17 -0.02 -0.04 3.95 4.21 1b4nD1 SER 72 HB3 0.13 -0.14 0.20 -0.04 3.93 4.08 1b4nD1 GLY 73 H 0.22 0.57 -0.26 -0.55 8.43 8.40 1b4nD1 GLY 73 HA2 0.27 0.03 0.78 -0.51 4.01 4.57 1b4nD1 GLY 73 HA3 0.23 0.09 0.17 -0.51 4.01 3.99 1b4nD1 GLY 74 H 0.19 0.13 -0.37 -0.55 8.43 7.83 1b4nD1 GLY 74 HA2 0.20 0.22 0.88 -0.51 4.01 4.79 1b4nD1 GLY 74 HA3 0.16 -0.06 0.36 -0.51 4.01 3.95 1b4nD1 LYS 75 H 0.17 0.25 -0.18 -0.55 8.42 8.10 1b4nD1 LYS 75 HA 0.12 0.20 0.79 -0.75 4.32 4.68 1b4nD1 LYS 75 HB2 0.14 0.19 -0.30 -0.04 1.87 1.86 1b4nD1 LYS 75 HB3 0.12 -0.04 -0.12 -0.04 1.79 1.70 1b4nD1 LYS 75 HG2 0.13 -0.01 -0.13 -0.04 1.46 1.41 1b4nD1 LYS 75 HG3 0.10 0.01 -0.32 -0.04 1.46 1.21 1b4nD1 LYS 75 HD2 0.10 0.02 -0.44 -0.04 1.69 1.33 1b4nD1 LYS 75 HD3 0.11 -0.02 -0.33 -0.04 1.68 1.40 1b4nD1 LYS 75 HE2 0.09 -0.03 -0.06 -0.04 2.99 2.95 1b4nD1 LYS 75 HE3 0.08 -0.04 -0.07 -0.04 2.99 2.93 1b4nD1 LEU 76 H 0.12 0.18 0.26 -0.55 8.37 8.39 1b4nD1 LEU 76 HA 0.14 0.18 0.72 -0.75 4.35 4.64 1b4nD1 LEU 76 HB2 0.15 0.01 -0.29 -0.04 1.64 1.46 1b4nD1 LEU 76 HB3 0.15 -0.04 -0.09 -0.04 1.64 1.61 1b4nD1 LEU 76 HG 0.21 0.17 -0.33 -0.04 1.64 1.65 1b4nD1 LEU 76 HD13 0.19 0.03 -0.37 -0.04 0.93 0.74 1b4nD1 LEU 76 HD23 0.23 -0.04 -0.29 -0.04 0.89 0.75 1b4nD1 VAL 77 H 0.13 0.68 0.32 -0.55 8.24 8.82 1b4nD1 VAL 77 HA 0.09 0.25 1.08 -0.75 4.13 4.79 1b4nD1 VAL 77 HB 0.10 -0.03 0.08 -0.04 2.12 2.24 1b4nD1 VAL 77 HG13 0.08 0.00 -0.07 -0.04 0.97 0.95 1b4nD1 VAL 77 HG23 0.11 -0.03 0.08 -0.04 0.95 1.06 1b4nD1 VAL 78 H 0.03 0.54 0.38 -0.55 8.24 8.63 1b4nD1 VAL 78 HA -0.19 0.41 1.04 -0.75 4.13 4.64 1b4nD1 VAL 78 HB -0.01 -0.19 -0.05 -0.04 2.12 1.83 1b4nD1 VAL 78 HG13 -0.29 0.03 -0.16 -0.04 0.97 0.51 1b4nD1 VAL 78 HG23 0.16 0.01 -0.27 -0.04 0.95 0.80 1b4nD1 ALA 79 H -0.24 0.68 0.36 -0.55 8.40 8.65 1b4nD1 ALA 79 HA -0.19 0.13 0.86 -0.75 4.34 4.38 1b4nD1 ALA 79 HB3 -0.16 -0.01 0.00 -0.04 1.41 1.20 1b4nD1 ALA 80 H -0.30 0.64 0.36 -0.55 8.40 8.55 1b4nD1 ALA 80 HA -0.14 0.15 0.52 -0.75 4.34 4.12 1b4nD1 ALA 80 HB3 -0.11 0.03 -0.01 -0.04 1.41 1.28 1b4nD1 LYS 81 H -0.08 0.13 0.16 -0.55 8.42 8.08 1b4nD1 LYS 81 HA -0.08 0.11 0.60 -0.75 4.32 4.19 1b4nD1 LYS 81 HB2 0.04 -0.05 0.12 -0.04 1.87 1.94 1b4nD1 LYS 81 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1b4nD1 LYS 81 HG2 -0.02 0.04 -0.20 -0.04 1.46 1.25 1b4nD1 LYS 81 HG3 0.18 -0.03 -0.11 -0.04 1.46 1.47 1b4nD1 LYS 81 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 1b4nD1 LYS 81 HD3 0.00 -0.10 -0.10 -0.04 1.68 1.44 1b4nD1 LYS 81 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 1b4nD1 LYS 81 HE3 -0.06 0.04 -0.06 -0.04 2.99 2.88 1b4nD1 SER 82 H -0.13 0.61 0.35 -0.55 8.46 8.75 1b4nD1 SER 82 HA -0.05 0.25 0.48 -0.75 4.49 4.42 1b4nD1 SER 82 HB2 -0.02 0.02 0.18 -0.04 3.95 4.09 1b4nD1 SER 82 HB3 -0.06 0.01 0.12 -0.04 3.93 3.97 1b4nD1 PRO 83 HA -0.02 0.09 0.56 -0.51 4.44 4.57 1b4nD1 PRO 83 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.23 1b4nD1 PRO 83 HB3 -0.02 -0.01 0.00 -0.04 2.02 1.96 1b4nD1 PRO 83 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 1b4nD1 PRO 83 HG3 -0.02 0.13 -0.02 -0.04 2.03 2.08 1b4nD1 PRO 83 HD2 0.00 0.22 0.36 -0.04 3.68 4.21 1b4nD1 PRO 83 HD3 -0.03 0.15 0.25 -0.04 3.65 3.98 1b4nD1 LEU 84 H 0.03 0.06 -0.20 -0.55 8.37 7.72 1b4nD1 LEU 84 HA 0.04 0.21 0.76 -0.75 4.35 4.60 1b4nD1 LEU 84 HB2 0.08 0.12 -0.12 -0.04 1.64 1.67 1b4nD1 LEU 84 HB3 0.09 -0.06 0.01 -0.04 1.64 1.64 1b4nD1 LEU 84 HG 0.10 0.08 -0.36 -0.04 1.64 1.42 1b4nD1 LEU 84 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.94 1b4nD1 LEU 84 HD23 0.14 -0.05 -0.03 -0.04 0.89 0.90 1b4nD1 THR 85 H 0.09 -0.07 -0.03 -0.55 8.28 7.71 1b4nD1 THR 85 HA 0.23 0.22 0.93 -0.75 4.39 5.01 1b4nD1 THR 85 HB 0.68 0.18 0.13 -0.04 4.32 5.26 1b4nD1 THR 85 HG23 0.32 -0.03 -0.10 -0.04 1.22 1.36 1b4nD1 GLY 86 H 0.02 0.17 -0.02 -0.55 8.43 8.05 1b4nD1 GLY 86 HA2 -0.03 0.14 0.34 -0.51 4.01 3.95 1b4nD1 GLY 86 HA3 -0.00 0.10 0.51 -0.51 4.01 4.11 1b4nD1 GLY 87 H -0.28 -0.11 -0.17 -0.55 8.43 7.32 1b4nD1 GLY 87 HA2 -0.53 0.29 0.85 -0.51 4.01 4.11 1b4nD1 GLY 87 HA3 -2.40 0.05 0.27 -0.51 4.01 1.43 1b4nD1 TYR 88 H -1.05 0.20 0.13 -0.55 8.29 7.01 1b4nD1 TYR 88 HA -0.28 0.07 0.60 -0.75 4.56 4.20 1b4nD1 TYR 88 HB2 -0.37 0.03 0.10 -0.04 3.06 2.78 1b4nD1 TYR 88 HB3 0.14 0.06 0.18 -0.04 2.98 3.32 1b4nD1 TYR 88 HD2 -0.10 0.02 -0.16 -0.04 7.15 6.87 1b4nD1 TYR 88 HE2 -0.02 -0.08 -0.26 -0.04 6.85 6.45 1b4nD1 GLY 89 H -0.50 0.50 0.43 -0.55 8.43 8.32 1b4nD1 GLY 89 HA2 -0.06 0.17 1.06 -0.51 4.01 4.68 1b4nD1 GLY 89 HA3 -0.14 0.02 0.40 -0.51 4.01 3.78 1b4nD1 ASP 90 H -0.04 0.26 0.29 -0.55 8.40 8.36 1b4nD1 ASP 90 HA -0.14 0.28 0.63 -0.75 4.63 4.64 1b4nD1 ASP 90 HB2 -0.04 0.02 0.15 -0.04 2.71 2.81 1b4nD1 ASP 90 HB3 -0.44 0.12 -0.22 -0.04 2.70 2.12 1b4nD1 GLY 91 H 0.01 0.60 0.46 -0.55 8.43 8.96 1b4nD1 GLY 91 HA2 0.07 0.10 0.70 -0.51 4.01 4.37 1b4nD1 GLY 91 HA3 0.07 -0.34 0.55 -0.51 4.01 3.78 1b4nD1 ASN 92 H 0.09 0.13 0.35 -0.55 8.53 8.56 1b4nD1 ASN 92 HA 0.09 0.45 1.09 -0.75 4.76 5.63 1b4nD1 ASN 92 HB2 0.07 -0.00 -0.10 -0.04 2.88 2.81 1b4nD1 ASN 92 HB3 0.07 -0.07 0.04 -0.04 2.79 2.79 1b4nD1 ASN 92 HD21 0.11 0.03 -0.18 -0.04 7.03 6.94 1b4nD1 ASN 92 HD22 0.09 0.01 -0.11 -0.04 7.74 7.70 1b4nD1 LEU 93 H 0.11 0.35 0.30 -0.55 8.37 8.59 1b4nD1 LEU 93 HA 0.09 0.00 0.54 -0.75 4.35 4.23 1b4nD1 LEU 93 HB2 0.09 -0.01 -0.15 -0.04 1.64 1.54 1b4nD1 LEU 93 HB3 0.10 -0.03 -0.62 -0.04 1.64 1.05 1b4nD1 LEU 93 HG 0.10 -0.01 -0.69 -0.04 1.64 1.00 1b4nD1 LEU 93 HD13 0.10 0.01 -0.37 -0.04 0.93 0.63 1b4nD1 LEU 93 HD23 0.15 0.01 -0.25 -0.04 0.89 0.76 1b4nD1 GLY 94 H 0.08 0.10 0.16 -0.55 8.43 8.23 1b4nD1 GLY 94 HA2 0.09 0.36 0.84 -0.51 4.01 4.80 1b4nD1 GLY 94 HA3 0.08 -0.08 0.34 -0.51 4.01 3.84 1b4nD1 THR 95 H 0.08 0.63 0.35 -0.55 8.28 8.78 1b4nD1 THR 95 HA 0.05 0.10 0.54 -0.75 4.39 4.31 1b4nD1 THR 95 HB 0.07 0.23 -0.10 -0.04 4.32 4.49 1b4nD1 THR 95 HG23 0.10 -0.01 -0.35 -0.04 1.22 0.92 1b4nD1 MET 96 H 0.04 0.25 0.22 -0.55 8.47 8.43 1b4nD1 MET 96 HA -0.03 0.11 0.57 -0.75 4.52 4.41 1b4nD1 MET 96 HB2 0.07 0.06 0.18 -0.04 2.15 2.42 1b4nD1 MET 96 HB3 0.05 0.06 0.00 -0.04 2.03 2.10 1b4nD1 MET 96 HG2 -0.02 -0.05 0.07 -0.04 2.63 2.59 1b4nD1 MET 96 HG3 0.00 0.13 0.06 -0.04 2.56 2.71 1b4nD1 MET 96 HE3 -0.25 0.01 0.01 -0.04 2.10 1.83 1b4nD1 ALA 97 H 0.07 0.08 -0.34 -0.55 8.40 7.66 1b4nD1 ALA 97 HA 0.13 0.10 0.36 -0.75 4.34 4.18 1b4nD1 ALA 97 HB3 0.04 0.04 -0.24 -0.04 1.41 1.20 1b4nD1 SER 98 H 0.09 0.27 -0.50 -0.55 8.46 7.77 1b4nD1 SER 98 HA 0.14 0.10 0.26 -0.75 4.49 4.23 1b4nD1 SER 98 HB2 0.12 -0.01 -0.23 -0.04 3.95 3.79 1b4nD1 SER 98 HB3 0.11 0.11 0.06 -0.04 3.93 4.16 1b4nD1 VAL 99 H 0.04 0.13 -0.16 -0.55 8.24 7.70 1b4nD1 VAL 99 HA 0.12 -0.01 0.49 -0.75 4.13 3.97 1b4nD1 VAL 99 HB -0.21 0.07 0.16 -0.04 2.12 2.09 1b4nD1 VAL 99 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.84 1b4nD1 VAL 99 HG23 0.06 -0.01 0.05 -0.04 0.95 1.01 1b4nD1 HIS 100 H -0.00 0.51 -0.15 -0.55 8.41 8.22 1b4nD1 HIS 100 HA 0.06 0.04 0.37 -0.75 4.63 4.35 1b4nD1 HIS 100 HB2 0.03 0.02 0.03 -0.04 3.26 3.29 1b4nD1 HIS 100 HB3 0.01 -0.09 -0.43 -0.04 3.20 2.65 1b4nD1 HIS 100 HD2 0.01 -0.12 -0.30 -0.04 6.97 6.51 1b4nD1 HIS 100 HE1 0.02 0.08 -0.03 -0.04 7.75 7.78 1b4nD1 LEU 101 H 0.16 0.73 -0.18 -0.55 8.37 8.54 1b4nD1 LEU 101 HA 0.17 -0.03 0.26 -0.75 4.35 4.00 1b4nD1 LEU 101 HB2 0.12 -0.00 0.01 -0.04 1.64 1.73 1b4nD1 LEU 101 HB3 0.17 0.06 0.04 -0.04 1.64 1.88 1b4nD1 LEU 101 HG 0.25 0.13 -0.39 -0.04 1.64 1.59 1b4nD1 LEU 101 HD13 0.13 -0.02 -0.18 -0.04 0.93 0.82 1b4nD1 LEU 101 HD23 0.19 -0.03 -0.21 -0.04 0.89 0.80 1b4nD1 ARG 102 H 0.19 0.32 -0.35 -0.55 8.46 8.07 1b4nD1 ARG 102 HA 0.32 0.29 0.49 -0.75 4.34 4.70 1b4nD1 ARG 102 HB2 0.20 -0.00 -0.08 -0.04 1.90 1.98 1b4nD1 ARG 102 HB3 0.29 0.08 -0.06 -0.04 1.80 2.07 1b4nD1 ARG 102 HG2 0.25 -0.08 -0.03 -0.04 1.67 1.78 1b4nD1 ARG 102 HG3 0.20 -0.10 -0.05 -0.04 1.67 1.68 1b4nD1 ARG 102 HD2 0.41 0.02 -0.02 -0.04 3.22 3.58 1b4nD1 ARG 102 HD3 0.26 -0.14 -0.03 -0.04 3.22 3.27 1b4nD1 ARG 103 H 0.18 0.51 -0.05 -0.55 8.46 8.54 1b4nD1 ARG 103 HA 0.26 0.18 0.48 -0.75 4.34 4.50 1b4nD1 ARG 103 HB2 0.15 -0.06 0.06 -0.04 1.90 2.02 1b4nD1 ARG 103 HB3 0.14 -0.10 -0.20 -0.04 1.80 1.60 1b4nD1 ARG 103 HG2 0.15 0.02 0.07 -0.04 1.67 1.88 1b4nD1 ARG 103 HG3 0.11 0.06 0.11 -0.04 1.67 1.92 1b4nD1 ARG 103 HD2 0.10 -0.03 0.02 -0.04 3.22 3.27 1b4nD1 ARG 103 HD3 0.10 -0.02 -0.08 -0.04 3.22 3.17 1b4nD1 ALA 104 H 0.07 0.39 -0.65 -0.55 8.40 7.67 1b4nD1 ALA 104 HA -0.09 -0.15 0.70 -0.75 4.34 4.05 1b4nD1 ALA 104 HB3 0.09 0.06 0.04 -0.04 1.41 1.57 1b4nD1 GLY 105 H -0.33 0.42 -0.38 -0.55 8.43 7.59 1b4nD1 GLY 105 HA2 -2.51 0.06 0.20 -0.51 4.01 1.25 1b4nD1 GLY 105 HA3 -1.33 0.12 0.77 -0.51 4.01 3.06 1b4nD1 TYR 106 H -0.32 0.35 0.07 -0.55 8.29 7.84 1b4nD1 TYR 106 HA 0.03 0.19 0.94 -0.75 4.56 4.97 1b4nD1 TYR 106 HB2 0.06 0.01 -0.06 -0.04 3.06 3.03 1b4nD1 TYR 106 HB3 0.08 -0.05 0.11 -0.04 2.98 3.09 1b4nD1 TYR 106 HD2 -0.02 -0.00 -0.18 -0.04 7.15 6.90 1b4nD1 TYR 106 HE2 -0.07 -0.00 -0.13 -0.04 6.85 6.61 1b4nD1 ASP 107 H 0.42 0.85 0.42 -0.55 8.40 9.55 1b4nD1 ASP 107 HA 0.42 0.15 0.60 -0.75 4.63 5.04 1b4nD1 ASP 107 HB2 0.52 0.08 0.06 -0.04 2.71 3.33 1b4nD1 ASP 107 HB3 0.42 0.02 0.05 -0.04 2.70 3.14 1b4nD1 ALA 108 H 0.30 0.23 0.17 -0.55 8.40 8.54 1b4nD1 ALA 108 HA 0.21 0.22 0.50 -0.75 4.34 4.52 1b4nD1 ALA 108 HB3 0.14 0.00 -0.08 -0.04 1.41 1.43 1b4nD1 LEU 109 H 0.19 0.42 0.20 -0.55 8.37 8.63 1b4nD1 LEU 109 HA 0.05 0.30 0.89 -0.75 4.35 4.83 1b4nD1 LEU 109 HB2 0.02 0.01 -0.07 -0.04 1.64 1.56 1b4nD1 LEU 109 HB3 0.19 -0.04 0.09 -0.04 1.64 1.84 1b4nD1 LEU 109 HG 0.22 0.00 -0.38 -0.04 1.64 1.44 1b4nD1 LEU 109 HD13 -0.03 0.04 -0.18 -0.04 0.93 0.72 1b4nD1 LEU 109 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.59 1b4nD1 VAL 110 H 0.04 0.60 0.21 -0.55 8.24 8.55 1b4nD1 VAL 110 HA 0.05 0.30 0.98 -0.75 4.13 4.70 1b4nD1 VAL 110 HB 0.01 -0.04 0.02 -0.04 2.12 2.07 1b4nD1 VAL 110 HG13 -0.03 0.02 -0.27 -0.04 0.97 0.65 1b4nD1 VAL 110 HG23 0.01 -0.03 -0.24 -0.04 0.95 0.65 1b4nD1 VAL 111 H 0.06 0.65 0.28 -0.55 8.24 8.68 1b4nD1 VAL 111 HA 0.04 0.18 0.97 -0.75 4.13 4.57 1b4nD1 VAL 111 HB 0.12 0.00 0.14 -0.04 2.12 2.34 1b4nD1 VAL 111 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1b4nD1 VAL 111 HG23 0.17 -0.02 -0.14 -0.04 0.95 0.91 1b4nD1 GLU 112 H 0.01 0.73 0.49 -0.55 8.60 9.29 1b4nD1 GLU 112 HA -0.01 0.37 0.89 -0.75 4.29 4.80 1b4nD1 GLU 112 HB2 -0.02 0.12 0.10 -0.04 2.09 2.25 1b4nD1 GLU 112 HB3 -0.02 -0.02 -0.20 -0.04 1.99 1.71 1b4nD1 GLU 112 HG2 -0.01 0.03 -0.11 -0.04 2.34 2.21 1b4nD1 GLU 112 HG3 -0.01 -0.19 -0.16 -0.04 2.34 1.94 1b4nD1 GLY 113 H -0.01 0.83 0.36 -0.55 8.43 9.07 1b4nD1 GLY 113 HA2 -0.02 0.04 0.40 -0.51 4.01 3.92 1b4nD1 GLY 113 HA3 -0.01 -0.28 0.88 -0.51 4.01 4.09 1b4nD1 LYS 114 H -0.02 0.07 -0.06 -0.55 8.42 7.86 1b4nD1 LYS 114 HA -0.00 0.15 0.50 -0.75 4.32 4.21 1b4nD1 LYS 114 HB2 -0.01 0.21 0.09 -0.04 1.87 2.12 1b4nD1 LYS 114 HB3 -0.02 -0.19 -0.09 -0.04 1.79 1.45 1b4nD1 LYS 114 HG2 -0.03 -0.04 -0.29 -0.04 1.46 1.05 1b4nD1 LYS 114 HG3 -0.03 0.07 -0.23 -0.04 1.46 1.23 1b4nD1 LYS 114 HD2 -0.01 0.40 0.09 -0.04 1.69 2.13 1b4nD1 LYS 114 HD3 -0.02 -0.17 -0.01 -0.04 1.68 1.44 1b4nD1 LYS 114 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1b4nD1 LYS 114 HE3 -0.04 0.03 -0.08 -0.04 2.99 2.86 1b4nD1 ALA 115 H -0.02 0.40 0.03 -0.55 8.40 8.26 1b4nD1 ALA 115 HA -0.04 0.17 0.47 -0.75 4.34 4.19 1b4nD1 ALA 115 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 1b4nD1 LYS 116 H -0.06 0.06 0.19 -0.55 8.42 8.06 1b4nD1 LYS 116 HA -0.06 0.13 0.55 -0.75 4.32 4.19 1b4nD1 LYS 116 HB2 -0.06 -0.08 0.12 -0.04 1.87 1.81 1b4nD1 LYS 116 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.75 1b4nD1 LYS 116 HG2 -0.04 0.08 0.05 -0.04 1.46 1.52 1b4nD1 LYS 116 HG3 -0.04 0.01 0.13 -0.04 1.46 1.52 1b4nD1 LYS 116 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.60 1b4nD1 LYS 116 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 1b4nD1 LYS 116 HE2 -0.03 -0.06 0.03 -0.04 2.99 2.90 1b4nD1 LYS 116 HE3 -0.03 0.04 0.05 -0.04 2.99 3.01 1b4nD1 LYS 117 H -0.10 0.04 0.03 -0.55 8.42 7.83 1b4nD1 LYS 117 HA -0.22 0.25 0.79 -0.75 4.32 4.38 1b4nD1 LYS 117 HB2 -0.11 0.00 -0.01 -0.04 1.87 1.71 1b4nD1 LYS 117 HB3 -0.14 0.01 0.13 -0.04 1.79 1.75 1b4nD1 LYS 117 HG2 -0.08 -0.06 -0.37 -0.04 1.46 0.91 1b4nD1 LYS 117 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.31 1b4nD1 LYS 117 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 1b4nD1 LYS 117 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 1b4nD1 LYS 117 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1b4nD1 LYS 117 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1b4nD1 PRO 118 HA -0.44 0.40 0.55 -0.51 4.44 4.45 1b4nD1 PRO 118 HB2 -0.08 -0.19 -0.25 -0.04 2.28 1.71 1b4nD1 PRO 118 HB3 -0.48 0.07 0.02 -0.04 2.02 1.58 1b4nD1 PRO 118 HG2 -0.60 0.03 0.10 -0.04 2.03 1.53 1b4nD1 PRO 118 HG3 -1.85 0.13 0.07 -0.04 2.03 0.34 1b4nD1 PRO 118 HD2 -0.26 -0.02 0.22 -0.04 3.68 3.58 1b4nD1 PRO 118 HD3 -0.45 0.21 0.21 -0.04 3.65 3.57 1b4nD1 VAL 119 H 0.03 0.62 0.48 -0.55 8.24 8.81 1b4nD1 VAL 119 HA 0.10 -0.00 0.95 -0.75 4.13 4.42 1b4nD1 VAL 119 HB -0.01 0.06 0.09 -0.04 2.12 2.23 1b4nD1 VAL 119 HG13 -0.04 0.06 -0.26 -0.04 0.97 0.69 1b4nD1 VAL 119 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1b4nD1 TYR 120 H 0.04 0.63 0.29 -0.55 8.29 8.70 1b4nD1 TYR 120 HA 0.08 0.15 0.87 -0.75 4.56 4.91 1b4nD1 TYR 120 HB2 0.08 0.06 -0.03 -0.04 3.06 3.13 1b4nD1 TYR 120 HB3 0.11 -0.07 -0.18 -0.04 2.98 2.80 1b4nD1 TYR 120 HD2 0.10 0.05 -0.36 -0.04 7.15 6.90 1b4nD1 TYR 120 HE2 0.20 0.05 -0.11 -0.04 6.85 6.95 1b4nD1 ILE 121 H 0.14 0.49 0.36 -0.55 8.25 8.70 1b4nD1 ILE 121 HA -0.04 0.24 0.95 -0.75 4.18 4.57 1b4nD1 ILE 121 HB -0.00 -0.07 0.15 -0.04 1.89 1.93 1b4nD1 ILE 121 HG12 0.00 0.02 -0.08 -0.04 1.49 1.39 1b4nD1 ILE 121 HG13 0.05 -0.03 -0.03 -0.04 1.21 1.16 1b4nD1 ILE 121 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 1b4nD1 ILE 121 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 1b4nD1 TYR 122 H 0.02 0.71 0.41 -0.55 8.29 8.88 1b4nD1 TYR 122 HA -0.02 0.15 1.00 -0.75 4.56 4.93 1b4nD1 TYR 122 HB2 -0.23 -0.03 -0.08 -0.04 3.06 2.67 1b4nD1 TYR 122 HB3 -0.17 -0.06 0.09 -0.04 2.98 2.81 1b4nD1 TYR 122 HD2 -0.19 -0.04 -0.22 -0.04 7.15 6.66 1b4nD1 TYR 122 HE2 -0.54 -0.01 -0.14 -0.04 6.85 6.13 1b4nD1 ILE 123 H -0.49 0.66 0.35 -0.55 8.25 8.22 1b4nD1 ILE 123 HA -0.10 0.31 1.02 -0.75 4.18 4.65 1b4nD1 ILE 123 HB -0.12 -0.09 0.15 -0.04 1.89 1.78 1b4nD1 ILE 123 HG12 -0.10 0.07 -0.14 -0.04 1.49 1.28 1b4nD1 ILE 123 HG13 -0.09 -0.11 -0.65 -0.04 1.21 0.32 1b4nD1 ILE 123 HG23 0.04 0.00 -0.10 -0.04 0.93 0.83 1b4nD1 ILE 123 HD13 -0.11 -0.02 -0.17 -0.04 0.88 0.55 1b4nD1 GLU 124 H -0.05 0.58 -0.05 -0.55 8.60 8.53 1b4nD1 GLU 124 HA -0.13 0.29 0.68 -0.75 4.29 4.37 1b4nD1 GLU 124 HB2 -0.24 0.05 -0.06 -0.04 2.09 1.81 1b4nD1 GLU 124 HB3 0.04 -0.03 0.13 -0.04 1.99 2.09 1b4nD1 GLU 124 HG2 0.01 -0.09 -0.03 -0.04 2.34 2.19 1b4nD1 GLU 124 HG3 -0.05 0.05 -0.00 -0.04 2.34 2.29 1b4nD1 ASP 125 H 0.00 0.30 0.21 -0.55 8.40 8.37 1b4nD1 ASP 125 HA -0.07 0.15 0.54 -0.75 4.63 4.50 1b4nD1 ASP 125 HB2 -0.01 0.17 0.10 -0.04 2.71 2.93 1b4nD1 ASP 125 HB3 -0.06 -0.04 0.32 -0.04 2.70 2.88 1b4nD1 ASP 126 H -0.01 0.07 0.27 -0.55 8.40 8.18 1b4nD1 ASP 126 HA 0.11 0.13 0.44 -0.75 4.63 4.54 1b4nD1 ASP 126 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 1b4nD1 ASP 126 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 1b4nD1 ASN 127 H 0.04 0.39 -0.18 -0.55 8.53 8.24 1b4nD1 ASN 127 HA 0.04 0.05 0.59 -0.75 4.76 4.69 1b4nD1 ASN 127 HB2 0.05 -0.06 0.10 -0.04 2.88 2.92 1b4nD1 ASN 127 HB3 0.09 0.09 0.18 -0.04 2.79 3.11 1b4nD1 ASN 127 HD21 0.04 -0.03 -0.08 -0.04 7.03 6.92 1b4nD1 ASN 127 HD22 0.11 0.00 -0.02 -0.04 7.74 7.79 1b4nD1 VAL 128 H 0.03 0.26 0.23 -0.55 8.24 8.21 1b4nD1 VAL 128 HA 0.05 0.38 1.10 -0.75 4.13 4.89 1b4nD1 VAL 128 HB -0.03 -0.03 0.05 -0.04 2.12 2.07 1b4nD1 VAL 128 HG13 -0.07 -0.00 -0.13 -0.04 0.97 0.73 1b4nD1 VAL 128 HG23 -0.05 -0.00 -0.29 -0.04 0.95 0.56 1b4nD1 SER 129 H 0.05 0.56 0.36 -0.55 8.46 8.88 1b4nD1 SER 129 HA -0.03 0.18 0.78 -0.75 4.49 4.67 1b4nD1 SER 129 HB2 -0.10 -0.03 -0.17 -0.04 3.95 3.61 1b4nD1 SER 129 HB3 -0.06 0.02 0.08 -0.04 3.93 3.93 1b4nD1 ILE 130 H -0.06 0.25 0.16 -0.55 8.25 8.05 1b4nD1 ILE 130 HA -0.09 0.17 0.84 -0.75 4.18 4.35 1b4nD1 ILE 130 HB -0.05 -0.00 0.19 -0.04 1.89 1.99 1b4nD1 ILE 130 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.31 1b4nD1 ILE 130 HG13 -0.04 -0.07 -0.29 -0.04 1.21 0.78 1b4nD1 ILE 130 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.72 1b4nD1 ILE 130 HD13 -0.03 0.03 -0.11 -0.04 0.88 0.73 1b4nD1 LEU 131 H -0.31 0.72 0.31 -0.55 8.37 8.55 1b4nD1 LEU 131 HA -0.13 0.18 1.03 -0.75 4.35 4.67 1b4nD1 LEU 131 HB2 -0.94 0.03 0.00 -0.04 1.64 0.69 1b4nD1 LEU 131 HB3 -0.19 -0.03 0.10 -0.04 1.64 1.49 1b4nD1 LEU 131 HG -0.32 -0.05 -0.33 -0.04 1.64 0.89 1b4nD1 LEU 131 HD13 -0.45 0.00 -0.10 -0.04 0.93 0.34 1b4nD1 LEU 131 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.61 1b4nD1 SER 132 H -0.02 0.11 0.19 -0.55 8.46 8.19 1b4nD1 SER 132 HA 0.02 0.23 0.62 -0.75 4.49 4.60 1b4nD1 SER 132 HB2 0.00 0.06 0.16 -0.04 3.95 4.13 1b4nD1 SER 132 HB3 0.04 -0.01 0.15 -0.04 3.93 4.06 1b4nD1 ALA 133 H 0.09 0.76 0.23 -0.55 8.40 8.93 1b4nD1 ALA 133 HA 0.21 0.16 0.68 -0.75 4.34 4.64 1b4nD1 ALA 133 HB3 0.30 0.02 -0.27 -0.04 1.41 1.42 1b4nD1 GLU 134 H 0.06 0.13 0.06 -0.55 8.60 8.31 1b4nD1 GLU 134 HA 0.03 0.12 0.46 -0.75 4.29 4.15 1b4nD1 GLU 134 HB2 0.03 -0.06 0.10 -0.04 2.09 2.11 1b4nD1 GLU 134 HB3 0.01 0.06 0.02 -0.04 1.99 2.05 1b4nD1 GLU 134 HG2 -0.08 0.06 0.13 -0.04 2.34 2.41 1b4nD1 GLU 134 HG3 -0.03 0.03 0.16 -0.04 2.34 2.46 1b4nD1 GLY 135 H 0.08 0.05 -0.29 -0.55 8.43 7.72 1b4nD1 GLY 135 HA2 0.07 0.13 0.42 -0.51 4.01 4.12 1b4nD1 GLY 135 HA3 0.06 -0.01 0.20 -0.51 4.01 3.75 1b4nD1 LEU 136 H 0.14 0.29 -0.52 -0.55 8.37 7.74 1b4nD1 LEU 136 HA 0.06 0.08 0.62 -0.75 4.35 4.35 1b4nD1 LEU 136 HB2 0.14 0.14 0.08 -0.04 1.64 1.97 1b4nD1 LEU 136 HB3 0.07 -0.03 -0.07 -0.04 1.64 1.57 1b4nD1 LEU 136 HG 0.02 -0.07 -0.14 -0.04 1.64 1.40 1b4nD1 LEU 136 HD13 -0.13 -0.00 -0.09 -0.04 0.93 0.67 1b4nD1 LEU 136 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 1b4nD1 TRP 137 H 0.36 0.32 -0.01 -0.55 7.97 8.10 1b4nD1 TRP 137 HA 0.02 -0.04 0.34 -0.75 4.62 4.19 1b4nD1 TRP 137 HB2 0.03 -0.00 0.16 -0.04 3.23 3.37 1b4nD1 TRP 137 HB3 0.02 0.05 0.05 -0.04 3.23 3.31 1b4nD1 TRP 137 HD1 0.02 -0.02 -0.09 -0.04 7.22 7.09 1b4nD1 TRP 137 HE1 0.02 0.07 -0.03 -0.04 10.20 10.21 1b4nD1 TRP 137 HE3 0.03 -0.06 -0.05 -0.04 7.59 7.48 1b4nD1 TRP 137 HZ2 0.01 0.19 0.05 -0.04 7.44 7.65 1b4nD1 TRP 137 HZ3 0.04 -0.04 -0.40 -0.04 7.13 6.69 1b4nD1 TRP 137 HH2 0.02 0.08 -0.12 -0.04 7.19 7.13 1b4nD1 GLY 138 H -0.56 0.12 0.14 -0.55 8.43 7.59 1b4nD1 GLY 138 HA2 -0.17 -0.03 0.35 -0.51 4.01 3.65 1b4nD1 GLY 138 HA3 -0.01 0.17 0.73 -0.51 4.01 4.39 1b4nD1 LYS 139 H -0.07 0.51 -0.07 -0.55 8.42 8.24 1b4nD1 LYS 139 HA -0.03 0.05 0.71 -0.75 4.32 4.30 1b4nD1 LYS 139 HB2 -0.03 0.03 0.05 -0.04 1.87 1.89 1b4nD1 LYS 139 HB3 -0.01 -0.21 0.08 -0.04 1.79 1.61 1b4nD1 LYS 139 HG2 0.01 -0.05 -0.17 -0.04 1.46 1.22 1b4nD1 LYS 139 HG3 0.02 0.52 0.04 -0.04 1.46 2.00 1b4nD1 LYS 139 HD2 0.01 -0.09 -0.05 -0.04 1.69 1.52 1b4nD1 LYS 139 HD3 0.01 -0.11 -0.02 -0.04 1.68 1.51 1b4nD1 LYS 139 HE2 0.02 -0.09 -0.01 -0.04 2.99 2.88 1b4nD1 LYS 139 HE3 0.04 0.38 0.16 -0.04 2.99 3.52 1b4nD1 THR 140 H -0.04 0.03 0.19 -0.55 8.28 7.90 1b4nD1 THR 140 HA -0.14 0.28 0.52 -0.75 4.39 4.29 1b4nD1 THR 140 HB -0.28 -0.10 0.27 -0.04 4.32 4.16 1b4nD1 THR 140 HG23 -0.10 0.04 0.08 -0.04 1.22 1.20 1b4nD1 THR 141 H -0.18 0.46 0.33 -0.55 8.28 8.34 1b4nD1 THR 141 HA -0.00 0.22 0.36 -0.75 4.39 4.21 1b4nD1 THR 141 HB 0.09 -0.06 -0.08 -0.04 4.32 4.23 1b4nD1 THR 141 HG23 -0.06 0.07 -0.25 -0.04 1.22 0.94 1b4nD1 PHE 142 H -0.04 0.08 -0.06 -0.55 8.34 7.76 1b4nD1 PHE 142 HA -0.01 0.04 0.37 -0.75 4.62 4.27 1b4nD1 PHE 142 HB2 -0.01 -0.03 0.08 -0.04 3.15 3.15 1b4nD1 PHE 142 HB3 -0.00 0.08 -0.02 -0.04 3.06 3.08 1b4nD1 PHE 142 HD2 -0.00 -0.02 -0.10 -0.04 7.28 7.11 1b4nD1 PHE 142 HE2 0.00 0.03 -0.10 -0.04 7.38 7.27 1b4nD1 PHE 142 HZ 0.00 0.02 -0.09 -0.04 7.32 7.21 1b4nD1 GLU 143 H 0.09 0.04 -0.21 -0.55 8.60 7.98 1b4nD1 GLU 143 HA 0.06 0.08 0.38 -0.75 4.29 4.05 1b4nD1 GLU 143 HB2 0.04 -0.03 0.08 -0.04 2.09 2.14 1b4nD1 GLU 143 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1b4nD1 GLU 143 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 1b4nD1 GLU 143 HG3 0.01 0.07 -0.19 -0.04 2.34 2.19 1b4nD1 THR 144 H 0.02 0.51 -0.32 -0.55 8.28 7.94 1b4nD1 THR 144 HA -0.01 0.04 0.33 -0.75 4.39 4.00 1b4nD1 THR 144 HB 0.00 0.01 0.11 -0.04 4.32 4.40 1b4nD1 THR 144 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.97 1b4nD1 GLU 145 H 0.05 0.51 -0.18 -0.55 8.60 8.43 1b4nD1 GLU 145 HA 0.00 0.05 0.37 -0.75 4.29 3.96 1b4nD1 GLU 145 HB2 0.04 0.01 0.06 -0.04 2.09 2.16 1b4nD1 GLU 145 HB3 0.05 0.07 0.12 -0.04 1.99 2.18 1b4nD1 GLU 145 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 1b4nD1 GLU 145 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1b4nD1 ARG 146 H 0.03 0.41 -0.32 -0.55 8.46 8.03 1b4nD1 ARG 146 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1b4nD1 ARG 146 HB2 0.03 0.08 0.11 -0.04 1.90 2.09 1b4nD1 ARG 146 HB3 0.02 0.09 0.14 -0.04 1.80 2.01 1b4nD1 ARG 146 HG2 0.01 0.00 -0.09 -0.04 1.67 1.54 1b4nD1 ARG 146 HG3 0.01 -0.03 0.00 -0.04 1.67 1.61 1b4nD1 ARG 146 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1b4nD1 ARG 146 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 1b4nD1 GLU 147 H -0.00 0.70 -0.06 -0.55 8.60 8.69 1b4nD1 GLU 147 HA -0.02 0.02 0.41 -0.75 4.29 3.95 1b4nD1 GLU 147 HB2 -0.03 0.10 0.12 -0.04 2.09 2.24 1b4nD1 GLU 147 HB3 -0.03 -0.03 -0.03 -0.04 1.99 1.86 1b4nD1 GLU 147 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1b4nD1 GLU 147 HG3 0.00 0.14 0.04 -0.04 2.34 2.48 1b4nD1 LEU 148 H -0.04 0.54 -0.21 -0.55 8.37 8.11 1b4nD1 LEU 148 HA -0.10 0.02 0.38 -0.75 4.35 3.90 1b4nD1 LEU 148 HB2 -0.03 0.09 0.10 -0.04 1.64 1.75 1b4nD1 LEU 148 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 1b4nD1 LEU 148 HG -0.18 0.03 -0.03 -0.04 1.64 1.42 1b4nD1 LEU 148 HD13 -0.19 -0.02 -0.17 -0.04 0.93 0.52 1b4nD1 LEU 148 HD23 -0.52 -0.01 -0.07 -0.04 0.89 0.25 1b4nD1 LYS 149 H 0.00 0.48 -0.27 -0.55 8.42 8.08 1b4nD1 LYS 149 HA 0.05 0.18 0.55 -0.75 4.32 4.35 1b4nD1 LYS 149 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1b4nD1 LYS 149 HB3 0.02 -0.06 -0.09 -0.04 1.79 1.62 1b4nD1 LYS 149 HG2 0.03 0.03 0.00 -0.04 1.46 1.49 1b4nD1 LYS 149 HG3 0.02 0.24 0.08 -0.04 1.46 1.75 1b4nD1 LYS 149 HD2 0.01 -0.10 -0.03 -0.04 1.69 1.53 1b4nD1 LYS 149 HD3 0.01 -0.05 0.03 -0.04 1.68 1.64 1b4nD1 LYS 149 HE2 0.03 0.22 0.19 -0.04 2.99 3.39 1b4nD1 LYS 149 HE3 0.03 -0.02 0.04 -0.04 2.99 3.00 1b4nD1 GLU 150 H -0.02 0.35 -0.34 -0.55 8.60 8.05 1b4nD1 GLU 150 HA -0.01 -0.02 0.36 -0.75 4.29 3.87 1b4nD1 GLU 150 HB2 -0.02 0.11 0.21 -0.04 2.09 2.35 1b4nD1 GLU 150 HB3 -0.02 -0.04 -0.05 -0.04 1.99 1.83 1b4nD1 GLU 150 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.29 1b4nD1 GLU 150 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.21 1b4nD1 ILE 151 H -0.08 0.18 -0.57 -0.55 8.25 7.23 1b4nD1 ILE 151 HA -0.09 0.10 0.70 -0.75 4.18 4.13 1b4nD1 ILE 151 HB -0.42 0.05 0.17 -0.04 1.89 1.64 1b4nD1 ILE 151 HG12 -0.11 0.21 -0.02 -0.04 1.49 1.52 1b4nD1 ILE 151 HG13 -0.13 -0.07 -0.04 -0.04 1.21 0.93 1b4nD1 ILE 151 HG23 -0.41 -0.02 -0.15 -0.04 0.93 0.31 1b4nD1 ILE 151 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 1b4nD1 HIS 152 H -0.14 0.52 0.12 -0.55 8.41 8.37 1b4nD1 HIS 152 HA 0.08 0.09 0.49 -0.75 4.63 4.53 1b4nD1 HIS 152 HB2 0.10 0.09 0.02 -0.04 3.26 3.44 1b4nD1 HIS 152 HB3 0.16 -0.04 0.02 -0.04 3.20 3.30 1b4nD1 HIS 152 HD2 0.20 -0.00 -0.01 -0.04 6.97 7.12 1b4nD1 HIS 152 HE1 -0.03 -0.02 -0.08 -0.04 7.75 7.58 1b4nD1 GLY 153 H 0.06 0.45 -0.16 -0.55 8.43 8.23 1b4nD1 GLY 153 HA2 0.04 0.01 0.27 -0.51 4.01 3.82 1b4nD1 GLY 153 HA3 0.06 0.15 0.89 -0.51 4.01 4.60 1b4nD1 LYS 154 H 0.03 0.09 0.14 -0.55 8.42 8.12 1b4nD1 LYS 154 HA 0.03 0.14 0.60 -0.75 4.32 4.34 1b4nD1 LYS 154 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 1b4nD1 LYS 154 HB3 0.02 -0.01 0.07 -0.04 1.79 1.82 1b4nD1 LYS 154 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1b4nD1 LYS 154 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1b4nD1 LYS 154 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 1b4nD1 LYS 154 HD3 0.01 0.05 -0.10 -0.04 1.68 1.60 1b4nD1 LYS 154 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1b4nD1 LYS 154 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 1b4nD1 ASN 155 H 0.03 0.07 -0.05 -0.55 8.53 8.03 1b4nD1 ASN 155 HA 0.09 0.08 0.59 -0.75 4.76 4.77 1b4nD1 ASN 155 HB2 0.03 0.05 0.21 -0.04 2.88 3.13 1b4nD1 ASN 155 HB3 0.09 0.02 0.11 -0.04 2.79 2.97 1b4nD1 ASN 155 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 1b4nD1 ASN 155 HD22 0.03 0.06 0.06 -0.04 7.74 7.85 1b4nD1 VAL 156 H 0.06 0.57 0.17 -0.55 8.24 8.48 1b4nD1 VAL 156 HA -0.49 0.20 0.67 -0.75 4.13 3.75 1b4nD1 VAL 156 HB -0.13 0.03 -0.01 -0.04 2.12 1.97 1b4nD1 VAL 156 HG13 -0.07 -0.03 -0.48 -0.04 0.97 0.34 1b4nD1 VAL 156 HG23 0.02 -0.02 -0.32 -0.04 0.95 0.60 1b4nD1 GLY 157 H -0.01 0.63 0.25 -0.55 8.43 8.76 1b4nD1 GLY 157 HA2 0.11 0.05 0.86 -0.51 4.01 4.53 1b4nD1 GLY 157 HA3 0.17 -0.09 -0.08 -0.51 4.01 3.50 1b4nD1 VAL 158 H 0.04 0.10 0.22 -0.55 8.24 8.05 1b4nD1 VAL 158 HA 0.00 0.49 1.23 -0.75 4.13 5.09 1b4nD1 VAL 158 HB 0.03 -0.14 0.12 -0.04 2.12 2.09 1b4nD1 VAL 158 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1b4nD1 VAL 158 HG23 0.02 0.03 -0.21 -0.04 0.95 0.75 1b4nD1 LEU 159 H -0.02 0.60 0.38 -0.55 8.37 8.78 1b4nD1 LEU 159 HA 0.04 0.21 0.94 -0.75 4.35 4.79 1b4nD1 LEU 159 HB2 -0.12 -0.00 0.07 -0.04 1.64 1.54 1b4nD1 LEU 159 HB3 0.06 0.05 -0.04 -0.04 1.64 1.67 1b4nD1 LEU 159 HG -0.05 -0.09 -0.34 -0.04 1.64 1.12 1b4nD1 LEU 159 HD13 -0.21 0.01 -0.19 -0.04 0.93 0.50 1b4nD1 LEU 159 HD23 0.08 0.01 -0.21 -0.04 0.89 0.74 1b4nD1 THR 160 H 0.06 0.59 0.36 -0.55 8.28 8.75 1b4nD1 THR 160 HA 0.05 0.30 1.02 -0.75 4.39 5.00 1b4nD1 THR 160 HB 0.01 0.13 0.22 -0.04 4.32 4.64 1b4nD1 THR 160 HG23 0.02 -0.03 -0.31 -0.04 1.22 0.87 1b4nD1 ILE 161 H -0.01 0.49 0.33 -0.55 8.25 8.51 1b4nD1 ILE 161 HA -0.02 0.08 0.89 -0.75 4.18 4.38 1b4nD1 ILE 161 HB -0.07 -0.04 0.15 -0.04 1.89 1.89 1b4nD1 ILE 161 HG12 0.02 0.13 0.04 -0.04 1.49 1.65 1b4nD1 ILE 161 HG13 -0.17 -0.06 -0.04 -0.04 1.21 0.90 1b4nD1 ILE 161 HG23 0.05 0.02 -0.15 -0.04 0.93 0.81 1b4nD1 ILE 161 HD13 -0.06 -0.02 -0.24 -0.04 0.88 0.52 1b4nD1 GLY 162 H -0.12 0.15 0.11 -0.55 8.43 8.03 1b4nD1 GLY 162 HA2 -0.19 0.39 0.87 -0.51 4.01 4.56 1b4nD1 GLY 162 HA3 -0.17 0.02 0.24 -0.51 4.01 3.58 1b4nD1 PRO 163 HA -0.31 0.03 0.42 -0.51 4.44 4.07 1b4nD1 PRO 163 HB2 -0.70 -0.00 -0.00 -0.04 2.28 1.53 1b4nD1 PRO 163 HB3 -0.30 0.08 0.04 -0.04 2.02 1.80 1b4nD1 PRO 163 HG2 -0.18 -0.03 0.01 -0.04 2.03 1.79 1b4nD1 PRO 163 HG3 -0.10 0.16 -0.03 -0.04 2.03 2.01 1b4nD1 PRO 163 HD2 -0.24 -0.01 0.25 -0.04 3.68 3.64 1b4nD1 PRO 163 HD3 -0.19 0.28 0.03 -0.04 3.65 3.73 1b4nD1 ALA 164 H -0.26 0.23 -0.07 -0.55 8.40 7.75 1b4nD1 ALA 164 HA -0.20 0.26 0.47 -0.75 4.34 4.11 1b4nD1 ALA 164 HB3 -0.16 0.00 -0.07 -0.04 1.41 1.14 1b4nD1 GLY 165 H -0.16 0.29 -0.23 -0.55 8.43 7.78 1b4nD1 GLY 165 HA2 -0.07 -0.03 0.36 -0.51 4.01 3.76 1b4nD1 GLY 165 HA3 -0.09 0.02 0.28 -0.51 4.01 3.71 1b4nD1 GLU 166 H -0.27 0.40 0.01 -0.55 8.60 8.20 1b4nD1 GLU 166 HA 0.01 0.06 0.37 -0.75 4.29 3.98 1b4nD1 GLU 166 HB2 -0.38 0.05 0.06 -0.04 2.09 1.78 1b4nD1 GLU 166 HB3 -0.40 -0.01 0.02 -0.04 1.99 1.56 1b4nD1 GLU 166 HG2 -2.17 0.01 -0.06 -0.04 2.34 0.08 1b4nD1 GLU 166 HG3 -0.67 0.10 -0.14 -0.04 2.34 1.59 1b4nD1 ASN 167 H -0.11 0.57 -0.34 -0.55 8.53 8.10 1b4nD1 ASN 167 HA 0.03 0.09 0.59 -0.75 4.76 4.71 1b4nD1 ASN 167 HB2 -0.10 0.12 0.05 -0.04 2.88 2.91 1b4nD1 ASN 167 HB3 -0.03 -0.07 0.02 -0.04 2.79 2.67 1b4nD1 ASN 167 HD21 0.06 -0.21 0.01 -0.04 7.03 6.85 1b4nD1 ASN 167 HD22 -0.17 0.57 0.08 -0.04 7.74 8.18 1b4nD1 LEU 168 H -0.03 0.43 -0.58 -0.55 8.37 7.64 1b4nD1 LEU 168 HA -0.04 0.01 0.31 -0.75 4.35 3.88 1b4nD1 LEU 168 HB2 -0.01 0.15 -0.06 -0.04 1.64 1.67 1b4nD1 LEU 168 HB3 -0.02 -0.08 0.14 -0.04 1.64 1.63 1b4nD1 LEU 168 HG 0.04 0.03 -0.30 -0.04 1.64 1.36 1b4nD1 LEU 168 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 1b4nD1 LEU 168 HD23 0.04 0.09 -0.10 -0.04 0.89 0.88 1b4nD1 VAL 169 H -0.13 0.62 0.04 -0.55 8.24 8.22 1b4nD1 VAL 169 HA -0.22 0.18 0.55 -0.75 4.13 3.89 1b4nD1 VAL 169 HB -0.25 -0.10 0.09 -0.04 2.12 1.83 1b4nD1 VAL 169 HG13 -0.69 -0.10 -0.09 -0.04 0.97 0.04 1b4nD1 VAL 169 HG23 -0.17 0.02 0.01 -0.04 0.95 0.77 1b4nD1 LYS 170 H -0.24 0.60 0.35 -0.55 8.42 8.59 1b4nD1 LYS 170 HA -0.08 0.11 0.23 -0.75 4.32 3.83 1b4nD1 LYS 170 HB2 -0.05 -0.09 0.02 -0.04 1.87 1.70 1b4nD1 LYS 170 HB3 0.02 -0.09 -0.06 -0.04 1.79 1.62 1b4nD1 LYS 170 HG2 -0.07 0.14 0.25 -0.04 1.46 1.74 1b4nD1 LYS 170 HG3 -0.01 0.03 0.14 -0.04 1.46 1.57 1b4nD1 LYS 170 HD2 -0.02 -0.01 -0.19 -0.04 1.69 1.43 1b4nD1 LYS 170 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.63 1b4nD1 LYS 170 HE2 -0.02 -0.03 0.10 -0.04 2.99 2.99 1b4nD1 LYS 170 HE3 -0.02 0.01 0.07 -0.04 2.99 3.01 1b4nD1 TYR 171 H -0.77 0.11 -0.37 -0.55 8.29 6.70 1b4nD1 TYR 171 HA 0.02 0.26 1.02 -0.75 4.56 5.11 1b4nD1 TYR 171 HB2 0.02 -0.21 0.29 -0.04 3.06 3.11 1b4nD1 TYR 171 HB3 0.02 0.02 0.10 -0.04 2.98 3.08 1b4nD1 TYR 171 HD2 -0.00 -0.06 -0.12 -0.04 7.15 6.93 1b4nD1 TYR 171 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.68 1b4nD1 ALA 172 H -0.09 0.63 -0.25 -0.55 8.40 8.14 1b4nD1 ALA 172 HA -0.02 0.01 0.56 -0.75 4.34 4.13 1b4nD1 ALA 172 HB3 -0.07 0.02 -0.04 -0.04 1.41 1.28 1b4nD1 VAL 173 H 0.02 0.54 0.11 -0.55 8.24 8.36 1b4nD1 VAL 173 HA 0.05 0.14 0.88 -0.75 4.13 4.44 1b4nD1 VAL 173 HB 0.07 -0.02 -0.17 -0.04 2.12 1.97 1b4nD1 VAL 173 HG13 0.09 0.01 -0.45 -0.04 0.97 0.58 1b4nD1 VAL 173 HG23 0.06 -0.02 -0.51 -0.04 0.95 0.44 1b4nD1 VAL 174 H 0.07 0.63 0.26 -0.55 8.24 8.65 1b4nD1 VAL 174 HA 0.08 0.33 0.91 -0.75 4.13 4.70 1b4nD1 VAL 174 HB 0.14 -0.09 0.05 -0.04 2.12 2.18 1b4nD1 VAL 174 HG13 0.22 0.03 -0.13 -0.04 0.97 1.04 1b4nD1 VAL 174 HG23 0.11 0.01 -0.21 -0.04 0.95 0.82 1b4nD1 ILE 175 H 0.07 0.65 0.33 -0.55 8.25 8.76 1b4nD1 ILE 175 HA 0.09 0.32 1.02 -0.75 4.18 4.86 1b4nD1 ILE 175 HB 0.07 0.03 0.02 -0.04 1.89 1.97 1b4nD1 ILE 175 HG12 0.05 -0.01 -0.22 -0.04 1.49 1.26 1b4nD1 ILE 175 HG13 0.06 0.26 0.07 -0.04 1.21 1.55 1b4nD1 ILE 175 HG23 0.18 -0.04 -0.17 -0.04 0.93 0.86 1b4nD1 ILE 175 HD13 0.09 -0.01 -0.16 -0.04 0.88 0.76 1b4nD1 SER 176 H 0.09 0.58 0.31 -0.55 8.46 8.89 1b4nD1 SER 176 HA 0.06 0.13 0.69 -0.75 4.49 4.61 1b4nD1 SER 176 HB2 0.07 0.09 -0.00 -0.04 3.95 4.07 1b4nD1 SER 176 HB3 0.07 0.04 0.03 -0.04 3.93 4.02 1b4nD1 GLN 177 H 0.03 0.23 0.19 -0.55 8.47 8.36 1b4nD1 GLN 177 HA -0.03 0.07 0.38 -0.75 4.36 4.03 1b4nD1 GLN 177 HB2 0.01 0.08 -0.16 -0.04 2.15 2.04 1b4nD1 GLN 177 HB3 -0.02 0.05 0.23 -0.04 2.02 2.24 1b4nD1 GLN 177 HG2 -0.00 0.08 0.12 -0.04 2.40 2.55 1b4nD1 GLN 177 HG3 0.01 -0.00 0.17 -0.04 2.39 2.53 1b4nD1 GLN 177 HE21 0.02 -0.09 -0.00 -0.04 6.97 6.85 1b4nD1 GLN 177 HE22 0.00 0.10 0.05 -0.04 7.69 7.80 1b4nD1 GLU 178 H -0.05 0.06 -0.19 -0.55 8.60 7.88 1b4nD1 GLU 178 HA -0.28 -0.05 0.21 -0.75 4.29 3.43 1b4nD1 GLU 178 HB2 -0.39 0.11 -0.09 -0.04 2.09 1.69 1b4nD1 GLU 178 HB3 -1.15 0.00 0.07 -0.04 1.99 0.88 1b4nD1 GLU 178 HG2 -0.96 -0.08 0.01 -0.04 2.34 1.27 1b4nD1 GLU 178 HG3 -0.27 -0.03 -0.04 -0.04 2.34 1.96 1b4nD1 GLY 179 H 0.11 0.09 -0.13 -0.55 8.43 7.95 1b4nD1 GLY 179 HA2 0.09 -0.05 0.33 -0.51 4.01 3.87 1b4nD1 GLY 179 HA3 -0.00 0.23 0.81 -0.51 4.01 4.54 1b4nD1 ARG 180 H 0.04 0.48 0.02 -0.55 8.46 8.44 1b4nD1 ARG 180 HA 0.06 -0.02 0.69 -0.75 4.34 4.32 1b4nD1 ARG 180 HB2 0.06 0.06 0.24 -0.04 1.90 2.22 1b4nD1 ARG 180 HB3 0.07 -0.10 0.18 -0.04 1.80 1.90 1b4nD1 ARG 180 HG2 0.02 0.13 0.06 -0.04 1.67 1.84 1b4nD1 ARG 180 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 1b4nD1 ARG 180 HD2 0.03 -0.15 -0.35 -0.04 3.22 2.71 1b4nD1 ARG 180 HD3 0.01 0.05 -0.11 -0.04 3.22 3.14 1b4nD1 ALA 181 H 0.08 0.10 0.30 -0.55 8.40 8.33 1b4nD1 ALA 181 HA 0.09 0.46 1.14 -0.75 4.34 5.27 1b4nD1 ALA 181 HB3 0.08 -0.04 -0.06 -0.04 1.41 1.34 1b4nD1 ALA 182 H 0.09 0.37 0.21 -0.55 8.40 8.53 1b4nD1 ALA 182 HA 0.10 0.02 0.63 -0.75 4.34 4.34 1b4nD1 ALA 182 HB3 0.10 0.04 -0.41 -0.04 1.41 1.10 1b4nD1 GLY 183 H 0.09 0.01 0.22 -0.55 8.43 8.20 1b4nD1 GLY 183 HA2 0.04 0.15 0.10 -0.51 4.01 3.79 1b4nD1 GLY 183 HA3 0.04 0.18 0.69 -0.51 4.01 4.41 1b4nD1 ARG 184 H 0.13 0.01 0.15 -0.55 8.46 8.20 1b4nD1 ARG 184 HA 0.11 -0.01 0.32 -0.75 4.34 4.00 1b4nD1 ARG 184 HB2 0.19 0.14 0.18 -0.04 1.90 2.36 1b4nD1 ARG 184 HB3 0.11 0.03 0.06 -0.04 1.80 1.95 1b4nD1 ARG 184 HG2 0.10 -0.10 0.09 -0.04 1.67 1.72 1b4nD1 ARG 184 HG3 0.20 -0.02 0.15 -0.04 1.67 1.95 1b4nD1 ARG 184 HD2 -0.04 -0.14 0.06 -0.04 3.22 3.06 1b4nD1 ARG 184 HD3 -0.21 0.08 0.07 -0.04 3.22 3.11 1b4nD1 PRO 185 HA 0.12 0.12 0.58 -0.51 4.44 4.74 1b4nD1 PRO 185 HB2 0.05 0.01 0.23 -0.04 2.28 2.53 1b4nD1 PRO 185 HB3 0.14 0.09 0.16 -0.04 2.02 2.37 1b4nD1 PRO 185 HG2 0.08 -0.09 0.20 -0.04 2.03 2.17 1b4nD1 PRO 185 HG3 0.18 0.11 0.11 -0.04 2.03 2.38 1b4nD1 PRO 185 HD2 0.06 0.04 -0.33 -0.04 3.68 3.42 1b4nD1 PRO 185 HD3 0.14 -0.06 0.11 -0.04 3.65 3.80 1b4nD1 GLY 186 H 0.08 0.39 -0.30 -0.55 8.43 8.06 1b4nD1 GLY 186 HA2 0.02 -0.03 0.36 -0.51 4.01 3.86 1b4nD1 GLY 186 HA3 0.01 0.21 0.60 -0.51 4.01 4.33 1b4nD1 MET 187 H 0.02 0.46 0.01 -0.55 8.47 8.41 1b4nD1 MET 187 HA -0.04 0.18 0.37 -0.75 4.52 4.28 1b4nD1 MET 187 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.16 1b4nD1 MET 187 HB3 -0.03 -0.01 -0.15 -0.04 2.03 1.80 1b4nD1 MET 187 HG2 -0.09 -0.01 -0.40 -0.04 2.63 2.09 1b4nD1 MET 187 HG3 -0.13 0.07 -0.29 -0.04 2.56 2.17 1b4nD1 MET 187 HE3 -0.03 -0.05 -0.32 -0.04 2.10 1.65 1b4nD1 GLY 188 H 0.02 0.55 -0.38 -0.55 8.43 8.07 1b4nD1 GLY 188 HA2 0.04 0.11 0.27 -0.51 4.01 3.91 1b4nD1 GLY 188 HA3 0.01 0.07 -0.21 -0.51 4.01 3.37 1b4nD1 ALA 189 H -0.01 0.13 -0.39 -0.55 8.40 7.59 1b4nD1 ALA 189 HA -0.01 0.20 0.53 -0.75 4.34 4.30 1b4nD1 ALA 189 HB3 -0.04 0.11 -0.05 -0.04 1.41 1.39 1b4nD1 VAL 190 H -0.00 0.16 -0.49 -0.55 8.24 7.36 1b4nD1 VAL 190 HA 0.00 0.19 0.48 -0.75 4.13 4.05 1b4nD1 VAL 190 HB -0.03 -0.03 0.03 -0.04 2.12 2.05 1b4nD1 VAL 190 HG13 -0.03 0.02 -0.21 -0.04 0.97 0.71 1b4nD1 VAL 190 HG23 -0.04 0.11 -0.01 -0.04 0.95 0.97 1b4nD1 MET 191 H 0.03 0.36 -0.27 -0.55 8.47 8.04 1b4nD1 MET 191 HA 0.10 0.01 0.28 -0.75 4.52 4.16 1b4nD1 MET 191 HB2 0.11 0.03 0.05 -0.04 2.15 2.30 1b4nD1 MET 191 HB3 0.09 0.09 0.04 -0.04 2.03 2.20 1b4nD1 MET 191 HG2 0.15 0.29 -0.18 -0.04 2.63 2.84 1b4nD1 MET 191 HG3 0.18 -0.09 -0.06 -0.04 2.56 2.56 1b4nD1 MET 191 HE3 0.12 0.01 -0.46 -0.04 2.10 1.74 1b4nD1 GLY 192 H 0.06 0.43 -0.41 -0.55 8.43 7.96 1b4nD1 GLY 192 HA2 0.27 -0.03 0.25 -0.51 4.01 3.98 1b4nD1 GLY 192 HA3 0.11 0.23 0.07 -0.51 4.01 3.91 1b4nD1 SER 193 H 0.07 0.36 -0.46 -0.55 8.46 7.88 1b4nD1 SER 193 HA 0.07 0.06 0.51 -0.75 4.49 4.38 1b4nD1 SER 193 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 1b4nD1 SER 193 HB3 0.03 0.05 0.17 -0.04 3.93 4.13 1b4nD1 LYS 194 H 0.08 0.28 -0.50 -0.55 8.42 7.73 1b4nD1 LYS 194 HA 0.02 0.17 0.73 -0.75 4.32 4.49 1b4nD1 LYS 194 HB2 0.07 0.06 -0.00 -0.04 1.87 1.96 1b4nD1 LYS 194 HB3 0.04 -0.19 -0.01 -0.04 1.79 1.59 1b4nD1 LYS 194 HG2 0.01 0.30 0.01 -0.04 1.46 1.74 1b4nD1 LYS 194 HG3 0.03 0.16 -0.11 -0.04 1.46 1.49 1b4nD1 LYS 194 HD2 0.04 -0.09 -0.17 -0.04 1.69 1.43 1b4nD1 LYS 194 HD3 0.04 -0.18 -0.25 -0.04 1.68 1.24 1b4nD1 LYS 194 HE2 -0.00 -0.12 -0.09 -0.04 2.99 2.73 1b4nD1 LYS 194 HE3 0.00 -0.27 -0.14 -0.04 2.99 2.54 1b4nD1 LYS 195 H 0.11 0.37 -0.64 -0.55 8.42 7.71 1b4nD1 LYS 195 HA 0.04 0.11 0.20 -0.75 4.32 3.92 1b4nD1 LYS 195 HB2 -0.09 0.08 -0.65 -0.04 1.87 1.18 1b4nD1 LYS 195 HB3 -0.20 -0.09 -0.03 -0.04 1.79 1.43 1b4nD1 LYS 195 HG2 -0.28 0.05 -0.39 -0.04 1.46 0.80 1b4nD1 LYS 195 HG3 -0.70 -0.14 -0.14 -0.04 1.46 0.44 1b4nD1 LYS 195 HD2 -0.03 0.16 -0.01 -0.04 1.69 1.77 1b4nD1 LYS 195 HD3 -0.06 0.08 -0.20 -0.04 1.68 1.45 1b4nD1 LYS 195 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 1b4nD1 LYS 195 HE3 -0.19 -0.02 -0.07 -0.04 2.99 2.66 1b4nD1 LEU 196 H 0.19 0.48 -0.29 -0.55 8.37 8.21 1b4nD1 LEU 196 HA 0.16 0.13 0.81 -0.75 4.35 4.69 1b4nD1 LEU 196 HB2 0.11 0.02 -0.10 -0.04 1.64 1.63 1b4nD1 LEU 196 HB3 0.16 0.13 0.07 -0.04 1.64 1.95 1b4nD1 LEU 196 HG 0.16 -0.06 -0.32 -0.04 1.64 1.37 1b4nD1 LEU 196 HD13 0.11 0.02 -0.04 -0.04 0.93 0.98 1b4nD1 LEU 196 HD23 0.17 -0.02 -0.12 -0.04 0.89 0.87 1b4nD1 LYS 197 H 0.31 0.67 0.33 -0.55 8.42 9.17 1b4nD1 LYS 197 HA 0.26 0.11 0.49 -0.75 4.32 4.42 1b4nD1 LYS 197 HB2 0.74 -0.02 -0.01 -0.04 1.87 2.54 1b4nD1 LYS 197 HB3 0.31 0.01 -0.00 -0.04 1.79 2.07 1b4nD1 LYS 197 HG2 0.19 -0.07 -0.15 -0.04 1.46 1.38 1b4nD1 LYS 197 HG3 0.08 -0.04 -0.22 -0.04 1.46 1.25 1b4nD1 LYS 197 HD2 -0.11 0.03 0.10 -0.04 1.69 1.67 1b4nD1 LYS 197 HD3 -0.19 -0.05 -0.07 -0.04 1.68 1.33 1b4nD1 LYS 197 HE2 -0.06 0.03 -0.28 -0.04 2.99 2.65 1b4nD1 LYS 197 HE3 -0.05 -0.09 -0.04 -0.04 2.99 2.77 1b4nD1 ALA 198 H 0.21 0.24 0.20 -0.55 8.40 8.51 1b4nD1 ALA 198 HA 0.08 0.22 0.60 -0.75 4.34 4.49 1b4nD1 ALA 198 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.31 1b4nD1 VAL 199 H 0.02 0.52 0.33 -0.55 8.24 8.56 1b4nD1 VAL 199 HA 0.07 0.23 0.95 -0.75 4.13 4.62 1b4nD1 VAL 199 HB -0.22 -0.13 0.09 -0.04 2.12 1.82 1b4nD1 VAL 199 HG13 -0.17 0.00 -0.19 -0.04 0.97 0.57 1b4nD1 VAL 199 HG23 -0.22 0.01 -0.22 -0.04 0.95 0.47 1b4nD1 VAL 200 H 0.10 0.84 0.35 -0.55 8.24 8.98 1b4nD1 VAL 200 HA -0.01 0.14 0.99 -0.75 4.13 4.49 1b4nD1 VAL 200 HB 0.10 -0.03 0.18 -0.04 2.12 2.33 1b4nD1 VAL 200 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 1b4nD1 VAL 200 HG23 0.20 -0.01 -0.15 -0.04 0.95 0.95 1b4nD1 ILE 201 H -0.08 0.56 0.33 -0.55 8.25 8.51 1b4nD1 ILE 201 HA -0.19 0.33 1.15 -0.75 4.18 4.71 1b4nD1 ILE 201 HB 0.04 -0.15 0.02 -0.04 1.89 1.76 1b4nD1 ILE 201 HG12 -0.07 0.08 -0.26 -0.04 1.49 1.20 1b4nD1 ILE 201 HG13 -0.08 -0.08 -0.62 -0.04 1.21 0.39 1b4nD1 ILE 201 HG23 0.05 -0.00 -0.29 -0.04 0.93 0.64 1b4nD1 ILE 201 HD13 -0.05 -0.03 -0.15 -0.04 0.88 0.61 1b4nD1 ARG 202 H -0.15 0.27 -0.02 -0.55 8.46 8.01 1b4nD1 ARG 202 HA -0.75 -0.00 0.67 -0.75 4.34 3.51 1b4nD1 ARG 202 HB2 -0.32 0.03 -0.23 -0.04 1.90 1.34 1b4nD1 ARG 202 HB3 -0.19 -0.07 0.12 -0.04 1.80 1.62 1b4nD1 ARG 202 HG2 -0.54 -0.06 0.17 -0.04 1.67 1.20 1b4nD1 ARG 202 HG3 -0.24 0.18 0.14 -0.04 1.67 1.71 1b4nD1 ARG 202 HD2 -0.07 -0.07 -0.09 -0.04 3.22 2.94 1b4nD1 ARG 202 HD3 -0.04 0.01 -0.18 -0.04 3.22 2.97 1b4nD1 GLY 203 H 0.40 0.18 0.15 -0.55 8.43 8.61 1b4nD1 GLY 203 HA2 0.04 0.08 0.87 -0.51 4.01 4.48 1b4nD1 GLY 203 HA3 0.13 0.09 -0.03 -0.51 4.01 3.68 1b4nD1 THR 204 H 0.03 0.03 0.19 -0.55 8.28 7.99 1b4nD1 THR 204 HA 0.08 0.18 0.86 -0.75 4.39 4.76 1b4nD1 THR 204 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 1b4nD1 THR 204 HG23 0.04 -0.00 -0.27 -0.04 1.22 0.94 1b4nD1 LYS 205 H 0.03 0.10 0.28 -0.55 8.42 8.29 1b4nD1 LYS 205 HA 0.08 -0.02 0.56 -0.75 4.32 4.18 1b4nD1 LYS 205 HB2 0.06 0.17 0.00 -0.04 1.87 2.06 1b4nD1 LYS 205 HB3 0.11 0.02 0.04 -0.04 1.79 1.91 1b4nD1 LYS 205 HG2 -0.05 -0.05 0.06 -0.04 1.46 1.37 1b4nD1 LYS 205 HG3 -0.06 -0.20 0.20 -0.04 1.46 1.36 1b4nD1 LYS 205 HD2 -0.31 0.07 -0.08 -0.04 1.69 1.33 1b4nD1 LYS 205 HD3 -0.51 0.04 -0.34 -0.04 1.68 0.83 1b4nD1 LYS 205 HE2 -0.46 0.05 -0.02 -0.04 2.99 2.52 1b4nD1 LYS 205 HE3 -0.18 -0.00 -0.00 -0.04 2.99 2.76 1b4nD1 GLU 206 H 0.14 0.07 0.19 -0.55 8.60 8.45 1b4nD1 GLU 206 HA 0.12 0.13 0.78 -0.75 4.29 4.57 1b4nD1 GLU 206 HB2 0.05 -0.00 0.08 -0.04 2.09 2.18 1b4nD1 GLU 206 HB3 0.07 -0.04 0.14 -0.04 1.99 2.13 1b4nD1 GLU 206 HG2 0.08 -0.01 -0.09 -0.04 2.34 2.28 1b4nD1 GLU 206 HG3 0.03 0.07 -0.22 -0.04 2.34 2.18 1b4nD1 ILE 207 H 0.09 0.13 0.08 -0.55 8.25 8.00 1b4nD1 ILE 207 HA -0.29 0.14 0.43 -0.75 4.18 3.70 1b4nD1 ILE 207 HB -0.08 -0.11 0.02 -0.04 1.89 1.68 1b4nD1 ILE 207 HG12 0.12 0.09 -0.10 -0.04 1.49 1.56 1b4nD1 ILE 207 HG13 0.35 -0.03 -0.11 -0.04 1.21 1.38 1b4nD1 ILE 207 HG23 -0.46 0.04 -0.16 -0.04 0.93 0.30 1b4nD1 ILE 207 HD13 0.11 -0.00 -0.17 -0.04 0.88 0.78 1b4nD1 PRO 208 HA -0.03 -0.04 0.47 -0.51 4.44 4.32 1b4nD1 PRO 208 HB2 0.03 0.03 0.04 -0.04 2.28 2.35 1b4nD1 PRO 208 HB3 -0.03 -0.02 0.12 -0.04 2.02 2.04 1b4nD1 PRO 208 HG2 -0.44 0.09 0.10 -0.04 2.03 1.74 1b4nD1 PRO 208 HG3 -0.32 0.06 0.11 -0.04 2.03 1.83 1b4nD1 PRO 208 HD2 -1.49 0.12 0.16 -0.04 3.68 2.43 1b4nD1 PRO 208 HD3 -0.52 0.16 0.23 -0.04 3.65 3.49 1b4nD1 VAL 209 H -0.04 0.14 0.22 -0.55 8.24 8.01 1b4nD1 VAL 209 HA -0.13 0.26 0.99 -0.75 4.13 4.49 1b4nD1 VAL 209 HB -0.12 -0.06 0.09 -0.04 2.12 1.99 1b4nD1 VAL 209 HG13 -0.17 -0.05 -0.26 -0.04 0.97 0.44 1b4nD1 VAL 209 HG23 -0.16 0.06 -0.13 -0.04 0.95 0.68 1b4nD1 ALA 210 H -0.25 0.72 0.18 -0.55 8.40 8.51 1b4nD1 ALA 210 HA -1.24 0.03 0.36 -0.75 4.34 2.73 1b4nD1 ALA 210 HB3 -0.25 0.01 -0.24 -0.04 1.41 0.88 1b4nD1 ASP 211 H -0.22 0.80 0.08 -0.55 8.40 8.52 1b4nD1 ASP 211 HA -0.16 0.11 0.88 -0.75 4.63 4.70 1b4nD1 ASP 211 HB2 -0.14 0.09 -0.07 -0.04 2.71 2.56 1b4nD1 ASP 211 HB3 -0.13 -0.02 0.28 -0.04 2.70 2.78 1b4nD1 LYS 212 H -0.13 0.29 0.05 -0.55 8.42 8.08 1b4nD1 LYS 212 HA -0.11 0.14 0.43 -0.75 4.32 4.01 1b4nD1 LYS 212 HB2 -0.08 0.02 0.15 -0.04 1.87 1.91 1b4nD1 LYS 212 HB3 -0.07 0.00 -0.03 -0.04 1.79 1.65 1b4nD1 LYS 212 HG2 -0.10 0.02 0.03 -0.04 1.46 1.37 1b4nD1 LYS 212 HG3 -0.08 0.08 0.05 -0.04 1.46 1.47 1b4nD1 LYS 212 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.59 1b4nD1 LYS 212 HD3 -0.06 -0.04 0.03 -0.04 1.68 1.57 1b4nD1 LYS 212 HE2 -0.04 0.01 0.02 -0.04 2.99 2.93 1b4nD1 LYS 212 HE3 -0.06 0.08 0.03 -0.04 2.99 3.00 1b4nD1 GLU 213 H -0.08 0.12 -0.06 -0.55 8.60 8.04 1b4nD1 GLU 213 HA -0.05 0.10 0.44 -0.75 4.29 4.02 1b4nD1 GLU 213 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.10 1b4nD1 GLU 213 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.89 1b4nD1 GLU 213 HG2 -0.04 0.00 0.06 -0.04 2.34 2.32 1b4nD1 GLU 213 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 1b4nD1 GLU 214 H -0.09 0.13 -0.25 -0.55 8.60 7.85 1b4nD1 GLU 214 HA -0.06 0.03 0.49 -0.75 4.29 4.00 1b4nD1 GLU 214 HB2 -0.09 0.05 0.10 -0.04 2.09 2.10 1b4nD1 GLU 214 HB3 -0.09 0.06 -0.05 -0.04 1.99 1.86 1b4nD1 GLU 214 HG2 -0.06 -0.04 -0.01 -0.04 2.34 2.19 1b4nD1 GLU 214 HG3 -0.07 0.05 0.01 -0.04 2.34 2.29 1b4nD1 LEU 215 H -0.11 0.41 -0.22 -0.55 8.37 7.89 1b4nD1 LEU 215 HA -0.16 0.02 0.39 -0.75 4.35 3.85 1b4nD1 LEU 215 HB2 -0.16 0.07 0.01 -0.04 1.64 1.51 1b4nD1 LEU 215 HB3 -0.13 0.06 0.16 -0.04 1.64 1.70 1b4nD1 LEU 215 HG -0.17 0.02 -0.20 -0.04 1.64 1.24 1b4nD1 LEU 215 HD13 -0.28 -0.01 -0.02 -0.04 0.93 0.57 1b4nD1 LEU 215 HD23 -0.19 0.00 -0.07 -0.04 0.89 0.60 1b4nD1 LYS 216 H -0.09 0.45 -0.19 -0.55 8.42 8.04 1b4nD1 LYS 216 HA -0.07 0.08 0.42 -0.75 4.32 4.00 1b4nD1 LYS 216 HB2 -0.05 0.18 0.20 -0.04 1.87 2.15 1b4nD1 LYS 216 HB3 -0.04 -0.04 0.11 -0.04 1.79 1.78 1b4nD1 LYS 216 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.43 1b4nD1 LYS 216 HG3 -0.03 0.03 0.04 -0.04 1.46 1.46 1b4nD1 LYS 216 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1b4nD1 LYS 216 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1b4nD1 LYS 216 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 1b4nD1 LYS 216 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.93 1b4nD1 LYS 217 H -0.05 0.44 0.03 -0.55 8.42 8.29 1b4nD1 LYS 217 HA -0.02 -0.01 0.38 -0.75 4.32 3.91 1b4nD1 LYS 217 HB2 -0.03 0.10 0.18 -0.04 1.87 2.08 1b4nD1 LYS 217 HB3 -0.04 0.02 0.15 -0.04 1.79 1.88 1b4nD1 LYS 217 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.28 1b4nD1 LYS 217 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 1b4nD1 LYS 217 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1b4nD1 LYS 217 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 1b4nD1 LYS 217 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1b4nD1 LYS 217 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1b4nD1 LEU 218 H -0.05 0.56 -0.17 -0.55 8.37 8.17 1b4nD1 LEU 218 HA 0.07 -0.07 0.36 -0.75 4.35 3.95 1b4nD1 LEU 218 HB2 -0.10 0.21 0.13 -0.04 1.64 1.85 1b4nD1 LEU 218 HB3 -0.02 -0.07 -0.03 -0.04 1.64 1.48 1b4nD1 LEU 218 HG -0.04 -0.03 0.07 -0.04 1.64 1.60 1b4nD1 LEU 218 HD13 -0.08 -0.01 -0.22 -0.04 0.93 0.58 1b4nD1 LEU 218 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 1b4nD1 SER 219 H -0.13 0.60 -0.16 -0.55 8.46 8.22 1b4nD1 SER 219 HA -0.39 -0.05 0.52 -0.75 4.49 3.81 1b4nD1 SER 219 HB2 -0.14 0.21 0.31 -0.04 3.95 4.29 1b4nD1 SER 219 HB3 -0.16 -0.10 0.02 -0.04 3.93 3.65 1b4nD1 GLN 220 H -0.03 0.72 0.03 -0.55 8.47 8.64 1b4nD1 GLN 220 HA 0.18 0.01 0.48 -0.75 4.36 4.28 1b4nD1 GLN 220 HB2 0.01 0.11 0.16 -0.04 2.15 2.39 1b4nD1 GLN 220 HB3 0.04 -0.06 0.00 -0.04 2.02 1.96 1b4nD1 GLN 220 HG2 0.02 0.06 -0.04 -0.04 2.40 2.39 1b4nD1 GLN 220 HG3 0.03 -0.03 -0.00 -0.04 2.39 2.34 1b4nD1 GLN 220 HE21 0.18 -0.01 -0.07 -0.04 6.97 7.03 1b4nD1 GLN 220 HE22 0.06 0.06 -0.02 -0.04 7.69 7.76 1b4nD1 GLU 221 H -0.00 0.70 -0.01 -0.55 8.60 8.74 1b4nD1 GLU 221 HA 0.04 -0.01 0.40 -0.75 4.29 3.97 1b4nD1 GLU 221 HB2 0.17 0.16 0.13 -0.04 2.09 2.51 1b4nD1 GLU 221 HB3 0.19 -0.07 -0.01 -0.04 1.99 2.06 1b4nD1 GLU 221 HG2 0.04 -0.06 0.03 -0.04 2.34 2.31 1b4nD1 GLU 221 HG3 0.03 0.30 0.05 -0.04 2.34 2.68 1b4nD1 ALA 222 H -0.25 0.55 -0.21 -0.55 8.40 7.94 1b4nD1 ALA 222 HA -0.65 -0.02 0.48 -0.75 4.34 3.39 1b4nD1 ALA 222 HB3 -0.86 0.02 0.12 -0.04 1.41 0.65 1b4nD1 TYR 223 H -0.13 0.49 -0.21 -0.55 8.29 7.89 1b4nD1 TYR 223 HA -0.06 -0.03 0.46 -0.75 4.56 4.17 1b4nD1 TYR 223 HB2 -0.05 0.17 0.27 -0.04 3.06 3.40 1b4nD1 TYR 223 HB3 -0.04 -0.05 0.02 -0.04 2.98 2.87 1b4nD1 TYR 223 HD2 -0.03 -0.06 -0.04 -0.04 7.15 6.98 1b4nD1 TYR 223 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.76 1b4nD1 ASN 224 H 0.06 0.57 -0.05 -0.55 8.53 8.56 1b4nD1 ASN 224 HA -0.01 0.02 0.47 -0.75 4.76 4.49 1b4nD1 ASN 224 HB2 0.02 0.10 0.14 -0.04 2.88 3.10 1b4nD1 ASN 224 HB3 0.00 -0.04 0.03 -0.04 2.79 2.74 1b4nD1 ASN 224 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 1b4nD1 ASN 224 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 1b4nD1 GLU 225 H -0.01 0.51 -0.16 -0.55 8.60 8.40 1b4nD1 GLU 225 HA 0.03 0.02 0.37 -0.75 4.29 3.95 1b4nD1 GLU 225 HB2 0.07 0.12 0.15 -0.04 2.09 2.39 1b4nD1 GLU 225 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 1b4nD1 GLU 225 HG2 0.09 0.03 -0.05 -0.04 2.34 2.36 1b4nD1 GLU 225 HG3 0.09 -0.00 0.06 -0.04 2.34 2.44 1b4nD1 ILE 226 H -0.01 0.30 -0.63 -0.55 8.25 7.37 1b4nD1 ILE 226 HA 0.04 0.02 0.49 -0.75 4.18 3.97 1b4nD1 ILE 226 HB 0.06 0.30 0.19 -0.04 1.89 2.41 1b4nD1 ILE 226 HG12 0.02 -0.08 -0.02 -0.04 1.49 1.38 1b4nD1 ILE 226 HG13 -0.01 0.41 0.10 -0.04 1.21 1.66 1b4nD1 ILE 226 HG23 0.16 -0.04 -0.16 -0.04 0.93 0.85 1b4nD1 ILE 226 HD13 0.08 -0.06 -0.03 -0.04 0.88 0.84 1b4nD1 LEU 227 H -0.10 0.31 0.03 -0.55 8.37 8.07 1b4nD1 LEU 227 HA -0.90 0.03 0.43 -0.75 4.35 3.15 1b4nD1 LEU 227 HB2 -0.12 0.04 0.26 -0.04 1.64 1.77 1b4nD1 LEU 227 HB3 -0.22 -0.03 0.01 -0.04 1.64 1.37 1b4nD1 LEU 227 HG -0.16 0.04 0.07 -0.04 1.64 1.55 1b4nD1 LEU 227 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 1b4nD1 LEU 227 HD23 -0.34 -0.00 0.04 -0.04 0.89 0.55 1b4nD1 ASN 228 H -0.07 0.66 -0.05 -0.55 8.53 8.53 1b4nD1 ASN 228 HA -0.03 0.08 0.50 -0.75 4.76 4.56 1b4nD1 ASN 228 HB2 0.00 0.03 0.01 -0.04 2.88 2.88 1b4nD1 ASN 228 HB3 0.01 -0.06 0.08 -0.04 2.79 2.78 1b4nD1 ASN 228 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 1b4nD1 ASN 228 HD22 0.00 -0.02 -0.11 -0.04 7.74 7.57 1b4nD1 SER 229 H 0.00 0.23 -0.60 -0.55 8.46 7.55 1b4nD1 SER 229 HA 0.05 0.05 0.50 -0.75 4.49 4.34 1b4nD1 SER 229 HB2 0.07 0.07 0.20 -0.04 3.95 4.24 1b4nD1 SER 229 HB3 0.05 0.30 0.24 -0.04 3.93 4.48 1b4nD1 PRO 230 HA 0.09 0.10 0.48 -0.51 4.44 4.60 1b4nD1 PRO 230 HB2 0.06 0.02 0.02 -0.04 2.28 2.34 1b4nD1 PRO 230 HB3 0.05 0.02 0.15 -0.04 2.02 2.20 1b4nD1 PRO 230 HG2 0.06 -0.00 0.15 -0.04 2.03 2.19 1b4nD1 PRO 230 HG3 0.05 0.03 0.12 -0.04 2.03 2.18 1b4nD1 PRO 230 HD2 0.06 0.13 0.31 -0.04 3.68 4.14 1b4nD1 PRO 230 HD3 0.05 0.18 0.26 -0.04 3.65 4.10 1b4nD1 GLY 231 H 0.10 0.16 -0.08 -0.55 8.43 8.06 1b4nD1 GLY 231 HA2 0.16 0.09 0.46 -0.51 4.01 4.21 1b4nD1 GLY 231 HA3 0.12 0.06 0.30 -0.51 4.01 3.99 1b4nD1 TYR 232 H 0.25 0.34 -0.43 -0.55 8.29 7.90 1b4nD1 TYR 232 HA 0.18 -0.10 0.32 -0.75 4.56 4.21 1b4nD1 TYR 232 HB2 0.07 0.17 0.18 -0.04 3.06 3.43 1b4nD1 TYR 232 HB3 0.09 0.22 0.15 -0.04 2.98 3.39 1b4nD1 TYR 232 HD2 0.08 -0.02 -0.08 -0.04 7.15 7.09 1b4nD1 TYR 232 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.86 1b4nD1 PRO 233 HA 0.05 0.04 0.40 -0.51 4.44 4.43 1b4nD1 PRO 233 HB2 0.15 0.00 0.04 -0.04 2.28 2.43 1b4nD1 PRO 233 HB3 0.13 -0.01 0.07 -0.04 2.02 2.18 1b4nD1 PRO 233 HG2 0.15 0.06 0.09 -0.04 2.03 2.29 1b4nD1 PRO 233 HG3 0.23 0.03 0.08 -0.04 2.03 2.33 1b4nD1 PRO 233 HD2 0.21 0.44 -0.16 -0.04 3.68 4.13 1b4nD1 PRO 233 HD3 0.34 0.28 0.09 -0.04 3.65 4.33 1b4nD1 PHE 234 H 0.26 0.30 -0.11 -0.55 8.34 8.23 1b4nD1 PHE 234 HA -0.02 0.03 0.53 -0.75 4.62 4.41 1b4nD1 PHE 234 HB2 0.04 0.03 0.13 -0.04 3.15 3.32 1b4nD1 PHE 234 HB3 0.06 0.13 0.14 -0.04 3.06 3.35 1b4nD1 PHE 234 HD2 0.01 0.06 0.03 -0.04 7.28 7.34 1b4nD1 PHE 234 HE2 -0.10 0.05 -0.00 -0.04 7.38 7.29 1b4nD1 PHE 234 HZ -0.18 -0.10 0.00 -0.04 7.32 7.00 1b4nD1 TRP 235 H 0.24 0.70 -0.08 -0.55 7.97 8.28 1b4nD1 TRP 235 HA -0.25 -0.11 0.44 -0.75 4.62 3.94 1b4nD1 TRP 235 HB2 -0.07 -0.02 -0.00 -0.04 3.23 3.09 1b4nD1 TRP 235 HB3 -0.18 0.25 0.17 -0.04 3.23 3.43 1b4nD1 TRP 235 HD1 -0.23 0.08 -0.18 -0.04 7.22 6.85 1b4nD1 TRP 235 HE1 -0.07 0.36 -0.16 -0.04 10.20 10.29 1b4nD1 TRP 235 HE3 -0.13 0.08 -0.06 -0.04 7.59 7.44 1b4nD1 TRP 235 HZ2 -0.07 -0.03 -0.02 -0.04 7.44 7.28 1b4nD1 TRP 235 HZ3 -0.17 -0.03 -0.22 -0.04 7.13 6.68 1b4nD1 TRP 235 HH2 -0.12 -0.10 -0.03 -0.04 7.19 6.91 1b4nD1 LYS 236 H -0.18 0.74 -0.02 -0.55 8.42 8.41 1b4nD1 LYS 236 HA -0.35 0.07 0.35 -0.75 4.32 3.63 1b4nD1 LYS 236 HB2 -0.49 -0.02 0.07 -0.04 1.87 1.39 1b4nD1 LYS 236 HB3 -0.23 0.11 0.10 -0.04 1.79 1.72 1b4nD1 LYS 236 HG2 -0.13 0.00 -0.17 -0.04 1.46 1.12 1b4nD1 LYS 236 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.29 1b4nD1 LYS 236 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 1b4nD1 LYS 236 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 1b4nD1 LYS 236 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 1b4nD1 LYS 236 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1b4nD1 ARG 237 H -0.29 0.21 -0.71 -0.55 8.46 7.13 1b4nD1 ARG 237 HA -0.21 0.12 0.69 -0.75 4.34 4.19 1b4nD1 ARG 237 HB2 -0.27 0.08 0.25 -0.04 1.90 1.92 1b4nD1 ARG 237 HB3 -0.17 -0.10 0.01 -0.04 1.80 1.50 1b4nD1 ARG 237 HG2 -0.05 -0.04 -0.01 -0.04 1.67 1.53 1b4nD1 ARG 237 HG3 -0.05 0.25 0.05 -0.04 1.67 1.88 1b4nD1 ARG 237 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.18 1b4nD1 ARG 237 HD3 0.13 0.00 -0.05 -0.04 3.22 3.26 1b4nD1 GLN 238 H -0.69 0.53 0.20 -0.55 8.47 7.97 1b4nD1 GLN 238 HA -0.39 0.25 1.01 -0.75 4.36 4.47 1b4nD1 GLN 238 HB2 -0.80 0.07 -0.00 -0.04 2.15 1.37 1b4nD1 GLN 238 HB3 -0.43 -0.26 0.01 -0.04 2.02 1.31 1b4nD1 GLN 238 HG2 -0.44 0.12 -0.23 -0.04 2.40 1.80 1b4nD1 GLN 238 HG3 -1.02 0.12 -0.01 -0.04 2.39 1.44 1b4nD1 GLN 238 HE21 -2.17 -0.13 -0.20 -0.04 6.97 4.43 1b4nD1 GLN 238 HE22 -0.62 0.12 -0.16 -0.04 7.69 6.99 1b4nD1 GLY 239 H -0.91 0.62 0.14 -0.55 8.43 7.74 1b4nD1 GLY 239 HA2 -2.44 0.14 0.41 -0.51 4.01 1.61 1b4nD1 GLY 239 HA3 -0.92 0.05 0.48 -0.51 4.01 3.11 1b4nD1 THR 240 H -0.38 0.22 0.31 -0.55 8.28 7.88 1b4nD1 THR 240 HA -0.03 0.13 0.47 -0.75 4.39 4.21 1b4nD1 THR 240 HB 0.05 -0.08 0.24 -0.04 4.32 4.48 1b4nD1 THR 240 HG23 0.13 0.04 0.13 -0.04 1.22 1.47 1b4nD1 MET 241 H -0.24 0.60 -0.23 -0.55 8.47 8.06 1b4nD1 MET 241 HA 0.04 -0.08 0.41 -0.75 4.52 4.14 1b4nD1 MET 241 HB2 -0.22 0.65 0.22 -0.04 2.15 2.77 1b4nD1 MET 241 HB3 -0.10 -0.16 0.08 -0.04 2.03 1.80 1b4nD1 MET 241 HG2 -0.11 -0.03 -0.06 -0.04 2.63 2.39 1b4nD1 MET 241 HG3 -0.10 0.10 -0.06 -0.04 2.56 2.46 1b4nD1 MET 241 HE3 -0.01 0.05 -0.15 -0.04 2.10 1.94 1b4nD1 ALA 242 H -0.18 0.46 -0.51 -0.55 8.40 7.62 1b4nD1 ALA 242 HA -0.04 -0.02 0.46 -0.75 4.34 4.00 1b4nD1 ALA 242 HB3 -0.03 0.08 -0.03 -0.04 1.41 1.39 1b4nD1 ALA 243 H -0.09 0.45 -0.33 -0.55 8.40 7.88 1b4nD1 ALA 243 HA 0.13 0.08 0.56 -0.75 4.34 4.36 1b4nD1 ALA 243 HB3 -0.55 0.02 0.09 -0.04 1.41 0.93 1b4nD1 VAL 244 H 0.07 0.36 -0.18 -0.55 8.24 7.94 1b4nD1 VAL 244 HA 0.30 0.08 0.38 -0.75 4.13 4.13 1b4nD1 VAL 244 HB 0.12 -0.13 0.24 -0.04 2.12 2.30 1b4nD1 VAL 244 HG13 0.12 0.04 -0.17 -0.04 0.97 0.92 1b4nD1 VAL 244 HG23 0.23 0.05 0.15 -0.04 0.95 1.34 1b4nD1 GLU 245 H 0.13 0.15 -0.11 -0.55 8.60 8.22 1b4nD1 GLU 245 HA 0.09 0.06 0.42 -0.75 4.29 4.12 1b4nD1 GLU 245 HB2 0.18 -0.09 0.15 -0.04 2.09 2.28 1b4nD1 GLU 245 HB3 0.20 0.14 0.04 -0.04 1.99 2.33 1b4nD1 GLU 245 HG2 0.22 0.04 0.02 -0.04 2.34 2.58 1b4nD1 GLU 245 HG3 0.12 0.06 -0.01 -0.04 2.34 2.47 1b4nD1 TRP 246 H 0.31 0.29 -0.13 -0.55 7.97 7.89 1b4nD1 TRP 246 HA 0.01 0.08 0.33 -0.75 4.62 4.29 1b4nD1 TRP 246 HB2 0.05 0.09 0.13 -0.04 3.23 3.47 1b4nD1 TRP 246 HB3 0.02 -0.04 0.16 -0.04 3.23 3.33 1b4nD1 TRP 246 HD1 0.02 0.05 -0.20 -0.04 7.22 7.05 1b4nD1 TRP 246 HE1 -0.05 -0.03 -0.49 -0.04 10.20 9.59 1b4nD1 TRP 246 HE3 0.09 0.03 -0.12 -0.04 7.59 7.55 1b4nD1 TRP 246 HZ2 -0.23 0.21 -0.00 -0.04 7.44 7.38 1b4nD1 TRP 246 HZ3 0.30 -0.03 -0.09 -0.04 7.13 7.27 1b4nD1 TRP 246 HH2 -0.40 -0.11 -0.28 -0.04 7.19 6.36 1b4nD1 CYS 247 H 0.19 0.67 -0.26 -0.55 8.50 8.55 1b4nD1 CYS 247 HA -0.37 0.08 0.42 -0.75 4.58 3.96 1b4nD1 CYS 247 HB2 0.08 0.18 0.11 -0.04 2.97 3.30 1b4nD1 CYS 247 HB3 0.02 -0.08 -0.29 -0.04 2.97 2.58 1b4nD1 ASN 248 H -0.01 0.37 -0.23 -0.55 8.53 8.12 1b4nD1 ASN 248 HA -0.07 0.08 0.65 -0.75 4.76 4.67 1b4nD1 ASN 248 HB2 0.00 0.14 0.21 -0.04 2.88 3.18 1b4nD1 ASN 248 HB3 -0.02 0.07 0.08 -0.04 2.79 2.89 1b4nD1 ASN 248 HD21 -0.54 0.19 0.07 -0.04 7.03 6.71 1b4nD1 ASN 248 HD22 -0.07 0.01 0.00 -0.04 7.74 7.65 1b4nD1 THR 249 H -0.14 0.51 -0.15 -0.55 8.28 7.95 1b4nD1 THR 249 HA -0.19 0.02 0.40 -0.75 4.39 3.86 1b4nD1 THR 249 HB -0.21 0.12 0.05 -0.04 4.32 4.24 1b4nD1 THR 249 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.03 1b4nD1 ASN 250 H -0.39 0.13 -0.72 -0.55 8.53 7.01 1b4nD1 ASN 250 HA -0.22 0.25 0.91 -0.75 4.76 4.94 1b4nD1 ASN 250 HB2 -0.73 -0.02 0.06 -0.04 2.88 2.15 1b4nD1 ASN 250 HB3 -0.37 -0.02 0.13 -0.04 2.79 2.49 1b4nD1 ASN 250 HD21 -0.82 -0.10 -0.11 -0.04 7.03 5.96 1b4nD1 ASN 250 HD22 -1.37 0.54 0.04 -0.04 7.74 6.92 1b4nD1 TYR 251 H -0.60 0.32 -0.23 -0.55 8.29 7.23 1b4nD1 TYR 251 HA 0.07 0.05 0.14 -0.75 4.56 4.06 1b4nD1 TYR 251 HB2 -0.02 0.18 -0.19 -0.04 3.06 2.99 1b4nD1 TYR 251 HB3 0.03 -0.12 0.14 -0.04 2.98 2.98 1b4nD1 TYR 251 HD2 0.05 -0.04 -0.18 -0.04 7.15 6.94 1b4nD1 TYR 251 HE2 -0.11 -0.01 -0.07 -0.04 6.85 6.61 1b4nD1 ALA 252 H -0.09 0.49 -0.15 -0.55 8.40 8.10 1b4nD1 ALA 252 HA 0.09 0.22 0.92 -0.75 4.34 4.82 1b4nD1 ALA 252 HB3 -0.15 -0.02 0.05 -0.04 1.41 1.24 1b4nD1 LEU 253 H 0.00 0.57 -0.01 -0.55 8.37 8.39 1b4nD1 LEU 253 HA -0.01 0.17 0.63 -0.75 4.35 4.39 1b4nD1 LEU 253 HB2 0.01 -0.07 -0.22 -0.04 1.64 1.32 1b4nD1 LEU 253 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.54 1b4nD1 LEU 253 HG -0.08 0.06 -0.48 -0.04 1.64 1.10 1b4nD1 LEU 253 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 1b4nD1 LEU 253 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.80 1b4nD1 PRO 254 HA -0.43 0.11 0.27 -0.51 4.44 3.88 1b4nD1 PRO 254 HB2 -0.57 -0.04 -0.06 -0.04 2.28 1.56 1b4nD1 PRO 254 HB3 -1.99 0.04 -0.10 -0.04 2.02 -0.07 1b4nD1 PRO 254 HG2 -0.29 -0.12 -0.13 -0.04 2.03 1.45 1b4nD1 PRO 254 HG3 -0.38 0.06 -0.33 -0.04 2.03 1.35 1b4nD1 PRO 254 HD2 -0.16 -0.01 0.07 -0.04 3.68 3.54 1b4nD1 PRO 254 HD3 -0.08 0.48 0.11 -0.04 3.65 4.12 1b4nD1 THR 255 H -0.16 0.44 0.08 -0.55 8.28 8.09 1b4nD1 THR 255 HA -0.33 0.26 0.57 -0.75 4.39 4.14 1b4nD1 THR 255 HB -0.04 -0.08 -0.11 -0.04 4.32 4.05 1b4nD1 THR 255 HG23 -0.17 0.01 -0.13 -0.04 1.22 0.90 1b4nD1 ARG 256 H -0.31 0.30 0.20 -0.55 8.46 8.10 1b4nD1 ARG 256 HA -0.66 0.17 0.27 -0.75 4.34 3.37 1b4nD1 ARG 256 HB2 -0.40 0.11 -0.23 -0.04 1.90 1.34 1b4nD1 ARG 256 HB3 -1.11 0.06 0.16 -0.04 1.80 0.87 1b4nD1 ARG 256 HG2 -1.45 0.01 -0.09 -0.04 1.67 0.10 1b4nD1 ARG 256 HG3 -0.41 -0.06 -0.13 -0.04 1.67 1.03 1b4nD1 ARG 256 HD2 -0.19 0.01 -0.10 -0.04 3.22 2.90 1b4nD1 ARG 256 HD3 -0.31 0.05 -0.04 -0.04 3.22 2.88 1b4nD1 ASN 257 H 0.02 0.37 0.10 -0.55 8.53 8.48 1b4nD1 ASN 257 HA 0.29 0.00 0.25 -0.75 4.76 4.56 1b4nD1 ASN 257 HB2 0.38 0.05 -0.15 -0.04 2.88 3.12 1b4nD1 ASN 257 HB3 0.23 0.14 0.16 -0.04 2.79 3.28 1b4nD1 ASN 257 HD21 0.51 0.38 0.14 -0.04 7.03 8.01 1b4nD1 ASN 257 HD22 0.34 -0.04 0.07 -0.04 7.74 8.07 1b4nD1 PHE 258 H -0.06 -0.04 -0.39 -0.55 8.34 7.29 1b4nD1 PHE 258 HA 0.12 -0.10 0.14 -0.75 4.62 4.02 1b4nD1 PHE 258 HB2 0.07 0.18 -0.37 -0.04 3.15 2.99 1b4nD1 PHE 258 HB3 0.22 -0.01 0.02 -0.04 3.06 3.25 1b4nD1 PHE 258 HD2 0.22 -0.08 -0.21 -0.04 7.28 7.17 1b4nD1 PHE 258 HE2 0.12 0.04 -0.21 -0.04 7.38 7.29 1b4nD1 PHE 258 HZ 0.02 0.43 -0.19 -0.04 7.32 7.53 1b4nD1 SER 259 H 0.06 0.36 -0.80 -0.55 8.46 7.53 1b4nD1 SER 259 HA 0.21 0.05 0.39 -0.75 4.49 4.38 1b4nD1 SER 259 HB2 -0.03 0.21 0.18 -0.04 3.95 4.27 1b4nD1 SER 259 HB3 -0.07 -0.03 0.12 -0.04 3.93 3.92 1b4nD1 ASP 260 H 0.09 0.25 -0.17 -0.55 8.40 8.02 1b4nD1 ASP 260 HA 0.12 0.14 0.74 -0.75 4.63 4.88 1b4nD1 ASP 260 HB2 0.06 0.09 -0.21 -0.04 2.71 2.61 1b4nD1 ASP 260 HB3 0.09 0.06 -0.02 -0.04 2.70 2.79 1b4nD1 GLY 261 H 0.19 0.08 0.14 -0.55 8.43 8.30 1b4nD1 GLY 261 HA2 0.12 0.23 0.51 -0.51 4.01 4.36 1b4nD1 GLY 261 HA3 0.21 0.38 0.06 -0.51 4.01 4.15 1b4nD1 TYR 262 H 0.23 0.09 -0.04 -0.55 8.29 8.02 1b4nD1 TYR 262 HA 0.01 0.14 0.90 -0.75 4.56 4.87 1b4nD1 TYR 262 HB2 0.10 0.12 -0.06 -0.04 3.06 3.17 1b4nD1 TYR 262 HB3 0.17 -0.06 0.01 -0.04 2.98 3.06 1b4nD1 TYR 262 HD2 -0.05 0.08 -0.13 -0.04 7.15 7.00 1b4nD1 TYR 262 HE2 -0.08 -0.01 -0.12 -0.04 6.85 6.61 1b4nD1 PHE 263 H -0.40 0.20 0.08 -0.55 8.34 7.67 1b4nD1 PHE 263 HA -0.30 0.22 0.88 -0.75 4.62 4.67 1b4nD1 PHE 263 HB2 -0.16 0.12 -0.17 -0.04 3.15 2.90 1b4nD1 PHE 263 HB3 -0.22 -0.07 0.02 -0.04 3.06 2.75 1b4nD1 PHE 263 HD2 -0.08 0.07 -0.14 -0.04 7.28 7.09 1b4nD1 PHE 263 HE2 0.08 0.13 -0.29 -0.04 7.38 7.26 1b4nD1 PHE 263 HZ 0.18 0.03 -0.61 -0.04 7.32 6.88 1b4nD1 GLU 264 H -0.44 0.25 0.06 -0.55 8.60 7.94 1b4nD1 GLU 264 HA -0.49 0.11 0.34 -0.75 4.29 3.50 1b4nD1 GLU 264 HB2 -0.68 0.05 0.04 -0.04 2.09 1.46 1b4nD1 GLU 264 HB3 -0.28 0.06 0.08 -0.04 1.99 1.81 1b4nD1 GLU 264 HG2 -1.84 -0.11 -0.03 -0.04 2.34 0.31 1b4nD1 GLU 264 HG3 -1.19 0.07 -0.03 -0.04 2.34 1.14 1b4nD1 PHE 265 H -1.76 0.06 -0.37 -0.55 8.34 5.72 1b4nD1 PHE 265 HA -0.33 0.25 0.86 -0.75 4.62 4.65 1b4nD1 PHE 265 HB2 -0.83 -0.02 -0.02 -0.04 3.15 2.24 1b4nD1 PHE 265 HB3 -0.26 0.04 0.15 -0.04 3.06 2.95 1b4nD1 PHE 265 HD2 -0.29 0.01 -0.08 -0.04 7.28 6.88 1b4nD1 PHE 265 HE2 -0.06 0.06 -0.05 -0.04 7.38 7.29 1b4nD1 PHE 265 HZ -0.05 0.05 -0.04 -0.04 7.32 7.25 1b4nD1 ALA 266 H -0.34 0.54 -0.37 -0.55 8.40 7.68 1b4nD1 ALA 266 HA 0.21 0.04 0.23 -0.75 4.34 4.08 1b4nD1 ALA 266 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 1b4nD1 ARG 267 H -0.03 0.19 -0.26 -0.55 8.46 7.80 1b4nD1 ARG 267 HA 0.06 0.00 0.37 -0.75 4.34 4.02 1b4nD1 ARG 267 HB2 0.01 0.03 0.05 -0.04 1.90 1.95 1b4nD1 ARG 267 HB3 0.03 0.04 -0.04 -0.04 1.80 1.78 1b4nD1 ARG 267 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 1b4nD1 ARG 267 HG3 0.00 0.09 0.03 -0.04 1.67 1.74 1b4nD1 ARG 267 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 1b4nD1 ARG 267 HD3 0.03 -0.05 0.02 -0.04 3.22 3.18 1b4nD1 SER 268 H 0.04 0.29 -0.25 -0.55 8.46 7.99 1b4nD1 SER 268 HA 0.03 0.09 0.62 -0.75 4.49 4.48 1b4nD1 SER 268 HB2 -0.01 -0.07 0.35 -0.04 3.95 4.18 1b4nD1 SER 268 HB3 0.00 -0.04 0.13 -0.04 3.93 3.99 1b4nD1 ILE 269 H 0.07 0.37 -0.56 -0.55 8.25 7.59 1b4nD1 ILE 269 HA 0.03 0.03 0.62 -0.75 4.18 4.11 1b4nD1 ILE 269 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 1b4nD1 ILE 269 HG12 0.18 0.12 -0.08 -0.04 1.49 1.66 1b4nD1 ILE 269 HG13 0.11 -0.03 -0.19 -0.04 1.21 1.06 1b4nD1 ILE 269 HG23 0.10 0.06 -0.49 -0.04 0.93 0.56 1b4nD1 ILE 269 HD13 0.17 0.00 -0.09 -0.04 0.88 0.93 1b4nD1 ASP 270 H 0.07 0.28 0.01 -0.55 8.40 8.20 1b4nD1 ASP 270 HA 0.08 0.19 0.85 -0.75 4.63 4.98 1b4nD1 ASP 270 HB2 0.13 -0.12 0.17 -0.04 2.71 2.84 1b4nD1 ASP 270 HB3 0.10 0.25 0.08 -0.04 2.70 3.09 1b4nD1 GLY 271 H 0.02 0.18 0.20 -0.55 8.43 8.28 1b4nD1 GLY 271 HA2 -0.10 0.09 0.35 -0.51 4.01 3.85 1b4nD1 GLY 271 HA3 -0.18 0.10 0.20 -0.51 4.01 3.62 1b4nD1 TYR 272 H 0.11 0.05 -0.25 -0.55 8.29 7.65 1b4nD1 TYR 272 HA 0.02 0.19 0.54 -0.75 4.56 4.55 1b4nD1 TYR 272 HB2 0.03 -0.04 0.07 -0.04 3.06 3.08 1b4nD1 TYR 272 HB3 0.03 0.08 -0.00 -0.04 2.98 3.05 1b4nD1 TYR 272 HD2 0.06 -0.02 0.03 -0.04 7.15 7.18 1b4nD1 TYR 272 HE2 0.12 0.03 -0.00 -0.04 6.85 6.95 1b4nD1 THR 273 H 0.10 0.10 -0.21 -0.55 8.28 7.72 1b4nD1 THR 273 HA 0.05 0.12 0.42 -0.75 4.39 4.23 1b4nD1 THR 273 HB 0.04 0.11 0.03 -0.04 4.32 4.45 1b4nD1 THR 273 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 1b4nD1 MET 274 H -0.01 0.34 -0.15 -0.55 8.47 8.11 1b4nD1 MET 274 HA -0.03 0.03 0.25 -0.75 4.52 4.01 1b4nD1 MET 274 HB2 -0.05 -0.04 -0.03 -0.04 2.15 2.00 1b4nD1 MET 274 HB3 -0.09 0.09 0.05 -0.04 2.03 2.05 1b4nD1 MET 274 HG2 -0.06 -0.02 -0.09 -0.04 2.63 2.42 1b4nD1 MET 274 HG3 -0.08 -0.08 -0.08 -0.04 2.56 2.28 1b4nD1 MET 274 HE3 -0.21 -0.00 0.03 -0.04 2.10 1.87 1b4nD1 GLU 275 H -0.05 0.26 -0.48 -0.55 8.60 7.78 1b4nD1 GLU 275 HA -0.07 0.10 0.38 -0.75 4.29 3.94 1b4nD1 GLU 275 HB2 0.00 0.05 0.17 -0.04 2.09 2.27 1b4nD1 GLU 275 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.91 1b4nD1 GLU 275 HG2 -0.12 0.12 0.03 -0.04 2.34 2.33 1b4nD1 GLU 275 HG3 -0.17 0.08 0.00 -0.04 2.34 2.21 1b4nD1 GLY 276 H 0.01 0.29 -0.31 -0.55 8.43 7.87 1b4nD1 GLY 276 HA2 0.00 0.06 0.42 -0.51 4.01 3.99 1b4nD1 GLY 276 HA3 0.01 -0.05 0.34 -0.51 4.01 3.81 1b4nD1 MET 277 H -0.02 0.39 -0.77 -0.55 8.47 7.52 1b4nD1 MET 277 HA -0.01 0.15 0.87 -0.75 4.52 4.77 1b4nD1 MET 277 HB2 -0.02 0.04 0.04 -0.04 2.15 2.17 1b4nD1 MET 277 HB3 -0.02 -0.16 0.10 -0.04 2.03 1.90 1b4nD1 MET 277 HG2 -0.02 0.00 0.02 -0.04 2.63 2.60 1b4nD1 MET 277 HG3 -0.01 0.05 -0.23 -0.04 2.56 2.33 1b4nD1 MET 277 HE3 -0.02 -0.03 -0.10 -0.04 2.10 1.91 1b4nD1 LYS 278 H -0.03 0.32 -0.02 -0.55 8.42 8.13 1b4nD1 LYS 278 HA -0.04 0.07 0.57 -0.75 4.32 4.16 1b4nD1 LYS 278 HB2 -0.06 0.10 0.20 -0.04 1.87 2.07 1b4nD1 LYS 278 HB3 -0.05 -0.01 0.02 -0.04 1.79 1.71 1b4nD1 LYS 278 HG2 -0.06 -0.01 0.12 -0.04 1.46 1.46 1b4nD1 LYS 278 HG3 -0.08 -0.11 -0.04 -0.04 1.46 1.19 1b4nD1 LYS 278 HD2 -0.08 0.00 -0.04 -0.04 1.69 1.54 1b4nD1 LYS 278 HD3 -0.10 -0.04 -0.05 -0.04 1.68 1.45 1b4nD1 LYS 278 HE2 -0.15 -0.16 -0.02 -0.04 2.99 2.62 1b4nD1 LYS 278 HE3 -0.12 -0.02 0.02 -0.04 2.99 2.83 1b4nD1 VAL 279 H -0.04 0.54 0.52 -0.55 8.24 8.72 1b4nD1 VAL 279 HA -0.02 0.18 0.90 -0.75 4.13 4.44 1b4nD1 VAL 279 HB -0.02 -0.06 0.04 -0.04 2.12 2.05 1b4nD1 VAL 279 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.76 1b4nD1 VAL 279 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.75 1b4nD1 GLN 280 H -0.04 0.31 0.41 -0.55 8.47 8.61 1b4nD1 GLN 280 HA -0.03 0.16 0.63 -0.75 4.36 4.37 1b4nD1 GLN 280 HB2 -0.03 0.05 -0.24 -0.04 2.15 1.88 1b4nD1 GLN 280 HB3 -0.04 -0.08 -0.02 -0.04 2.02 1.84 1b4nD1 GLN 280 HG2 -0.03 -0.09 0.08 -0.04 2.40 2.31 1b4nD1 GLN 280 HG3 -0.03 0.07 0.10 -0.04 2.39 2.49 1b4nD1 GLN 280 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.82 1b4nD1 GLN 280 HE22 -0.03 0.07 -0.07 -0.04 7.69 7.62 1b4nD1 GLN 281 H -0.04 0.25 0.15 -0.55 8.47 8.28 1b4nD1 GLN 281 HA -0.06 0.23 0.95 -0.75 4.36 4.72 1b4nD1 GLN 281 HB2 -0.07 0.05 -0.10 -0.04 2.15 1.98 1b4nD1 GLN 281 HB3 -0.05 -0.02 0.08 -0.04 2.02 1.99 1b4nD1 GLN 281 HG2 -0.05 -0.05 -0.32 -0.04 2.40 1.94 1b4nD1 GLN 281 HG3 -0.09 -0.06 -0.26 -0.04 2.39 1.94 1b4nD1 GLN 281 HE21 -0.21 0.53 0.06 -0.04 6.97 7.30 1b4nD1 GLN 281 HE22 -0.18 -0.17 -0.16 -0.04 7.69 7.14 1b4nD1 ARG 282 H -0.04 0.73 0.30 -0.55 8.46 8.90 1b4nD1 ARG 282 HA -0.02 0.23 0.96 -0.75 4.34 4.75 1b4nD1 ARG 282 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.89 1b4nD1 ARG 282 HB3 -0.02 -0.03 0.21 -0.04 1.80 1.92 1b4nD1 ARG 282 HG2 -0.04 0.03 -0.01 -0.04 1.67 1.61 1b4nD1 ARG 282 HG3 -0.04 -0.08 -0.20 -0.04 1.67 1.31 1b4nD1 ARG 282 HD2 -0.06 0.02 -0.00 -0.04 3.22 3.14 1b4nD1 ARG 282 HD3 -0.06 0.02 0.01 -0.04 3.22 3.16 1b4nD1 GLY 283 H -0.00 0.34 0.24 -0.55 8.43 8.46 1b4nD1 GLY 283 HA2 0.04 -0.07 0.61 -0.51 4.01 4.08 1b4nD1 GLY 283 HA3 0.04 0.10 0.37 -0.51 4.01 4.01 1b4nD1 CYS 284 H 0.07 0.06 0.14 -0.55 8.50 8.23 1b4nD1 CYS 284 HA 0.04 0.18 0.67 -0.75 4.58 4.72 1b4nD1 CYS 284 HB2 0.09 0.02 -0.02 -0.04 2.97 3.02 1b4nD1 CYS 284 HB3 0.08 0.05 0.12 -0.04 2.97 3.17 1b4nD1 PRO 285 HA -0.11 0.08 0.50 -0.51 4.44 4.40 1b4nD1 PRO 285 HB2 -0.04 0.07 -0.02 -0.04 2.28 2.25 1b4nD1 PRO 285 HB3 -0.29 0.07 0.06 -0.04 2.02 1.82 1b4nD1 PRO 285 HG2 0.01 0.20 -0.05 -0.04 2.03 2.14 1b4nD1 PRO 285 HG3 -0.05 0.02 -0.09 -0.04 2.03 1.87 1b4nD1 PRO 285 HD2 0.07 0.17 0.24 -0.04 3.68 4.11 1b4nD1 PRO 285 HD3 0.03 0.07 0.12 -0.04 3.65 3.82 1b4nD1 TYR 286 H -0.23 0.17 0.13 -0.55 8.29 7.81 1b4nD1 TYR 286 HA 0.06 0.06 0.26 -0.75 4.56 4.20 1b4nD1 TYR 286 HB2 0.11 0.09 -0.12 -0.04 3.06 3.09 1b4nD1 TYR 286 HB3 0.19 0.08 0.16 -0.04 2.98 3.37 1b4nD1 TYR 286 HD2 0.06 0.02 -0.17 -0.04 7.15 7.02 1b4nD1 TYR 286 HE2 0.01 0.00 -0.14 -0.04 6.85 6.68 1b4nD1 CYS 287 H 0.10 0.25 -0.26 -0.55 8.50 8.04 1b4nD1 CYS 287 HA 0.24 0.06 0.97 -0.75 4.58 5.10 1b4nD1 CYS 287 HB2 0.15 0.02 -0.15 -0.04 2.97 2.94 1b4nD1 CYS 287 HB3 0.11 0.11 0.04 -0.04 2.97 3.19 1b4nD1 ASN 288 H 0.21 0.17 0.09 -0.55 8.53 8.46 1b4nD1 ASN 288 HA 0.05 0.22 0.73 -0.75 4.76 5.01 1b4nD1 ASN 288 HB2 -0.00 0.05 0.15 -0.04 2.88 3.04 1b4nD1 ASN 288 HB3 -0.19 -0.01 0.01 -0.04 2.79 2.55 1b4nD1 ASN 288 HD21 0.15 0.23 0.17 -0.04 7.03 7.53 1b4nD1 ASN 288 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1b4nD1 MET 289 H 0.19 -0.07 -0.42 -0.55 8.47 7.62 1b4nD1 MET 289 HA 0.29 0.28 0.68 -0.75 4.52 5.02 1b4nD1 MET 289 HB2 0.30 0.05 0.05 -0.04 2.15 2.51 1b4nD1 MET 289 HB3 0.38 0.08 -0.12 -0.04 2.03 2.33 1b4nD1 MET 289 HG2 0.15 -0.13 -0.04 -0.04 2.63 2.58 1b4nD1 MET 289 HG3 0.15 -0.05 0.00 -0.04 2.56 2.62 1b4nD1 MET 289 HE3 -0.64 -0.02 -0.19 -0.04 2.10 1.21 1b4nD1 PRO 290 HA 0.12 -0.17 0.39 -0.51 4.44 4.27 1b4nD1 PRO 290 HB2 0.00 0.14 -0.23 -0.04 2.28 2.16 1b4nD1 PRO 290 HB3 0.04 -0.08 -0.19 -0.04 2.02 1.75 1b4nD1 PRO 290 HG2 0.03 0.08 -0.08 -0.04 2.03 2.02 1b4nD1 PRO 290 HG3 0.04 0.06 -0.09 -0.04 2.03 2.00 1b4nD1 PRO 290 HD2 0.13 0.25 -0.27 -0.04 3.68 3.75 1b4nD1 PRO 290 HD3 0.10 0.18 -0.23 -0.04 3.65 3.66 1b4nD1 CYS 291 H 0.06 -0.02 0.28 -0.55 8.50 8.28 1b4nD1 CYS 291 HA -0.28 0.32 0.78 -0.75 4.58 4.64 1b4nD1 CYS 291 HB2 -0.48 -0.14 0.22 -0.04 2.97 2.53 1b4nD1 CYS 291 HB3 0.41 0.20 -0.17 -0.04 2.97 3.37 1b4nD1 GLY 292 H -0.03 0.50 0.18 -0.55 8.43 8.54 1b4nD1 GLY 292 HA2 -0.05 0.10 0.69 -0.51 4.01 4.25 1b4nD1 GLY 292 HA3 -0.03 -0.02 0.28 -0.51 4.01 3.74 1b4nD1 ASN 293 H -0.12 0.33 0.15 -0.55 8.53 8.35 1b4nD1 ASN 293 HA -0.10 0.19 0.76 -0.75 4.76 4.85 1b4nD1 ASN 293 HB2 -0.14 -0.09 0.18 -0.04 2.88 2.79 1b4nD1 ASN 293 HB3 -0.12 0.07 -0.01 -0.04 2.79 2.68 1b4nD1 ASN 293 HD21 -0.43 0.00 -0.31 -0.04 7.03 6.26 1b4nD1 ASN 293 HD22 -0.27 -0.12 -0.06 -0.04 7.74 7.25 1b4nD1 VAL 294 H -0.06 0.83 0.46 -0.55 8.24 8.92 1b4nD1 VAL 294 HA -0.04 0.29 1.05 -0.75 4.13 4.68 1b4nD1 VAL 294 HB -0.04 -0.07 0.15 -0.04 2.12 2.12 1b4nD1 VAL 294 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1b4nD1 VAL 294 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.69 1b4nD1 VAL 295 H -0.02 0.62 0.40 -0.55 8.24 8.68 1b4nD1 VAL 295 HA -0.03 0.35 1.01 -0.75 4.13 4.71 1b4nD1 VAL 295 HB -0.02 0.03 0.11 -0.04 2.12 2.19 1b4nD1 VAL 295 HG13 -0.04 -0.01 -0.31 -0.04 0.97 0.57 1b4nD1 VAL 295 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.69 1b4nD1 LEU 296 H -0.01 0.33 0.20 -0.55 8.37 8.34 1b4nD1 LEU 296 HA 0.00 0.31 0.68 -0.75 4.35 4.58 1b4nD1 LEU 296 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 1b4nD1 LEU 296 HB3 -0.00 -0.05 -0.07 -0.04 1.64 1.47 1b4nD1 LEU 296 HG -0.01 0.03 -0.17 -0.04 1.64 1.45 1b4nD1 LEU 296 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 1b4nD1 LEU 296 HD23 -0.00 0.05 -0.32 -0.04 0.89 0.58 1b4nD1 ASP 297 H 0.01 0.52 0.14 -0.55 8.40 8.52 1b4nD1 ASP 297 HA -0.01 0.15 0.70 -0.75 4.63 4.71 1b4nD1 ASP 297 HB2 0.02 -0.04 0.16 -0.04 2.71 2.80 1b4nD1 ASP 297 HB3 0.02 0.05 -0.22 -0.04 2.70 2.51 1b4nD1 ALA 298 H -0.04 0.67 0.25 -0.55 8.40 8.74 1b4nD1 ALA 298 HA -0.04 0.10 0.33 -0.75 4.34 3.98 1b4nD1 ALA 298 HB3 -0.09 -0.03 -0.05 -0.04 1.41 1.20 1b4nD1 GLU 299 H 0.02 -0.07 -0.54 -0.55 8.60 7.47 1b4nD1 GLU 299 HA 0.02 0.27 0.83 -0.75 4.29 4.66 1b4nD1 GLU 299 HB2 0.05 -0.08 0.01 -0.04 2.09 2.02 1b4nD1 GLU 299 HB3 0.04 0.07 0.11 -0.04 1.99 2.17 1b4nD1 GLU 299 HG2 0.05 0.08 -0.02 -0.04 2.34 2.41 1b4nD1 GLU 299 HG3 0.07 -0.08 -0.24 -0.04 2.34 2.05 1b4nD1 GLY 300 H 0.01 0.61 -0.24 -0.55 8.43 8.26 1b4nD1 GLY 300 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 1b4nD1 GLY 300 HA3 0.01 0.13 0.46 -0.51 4.01 4.10 1b4nD1 GLN 301 H 0.03 -0.12 -0.24 -0.55 8.47 7.59 1b4nD1 GLN 301 HA 0.03 0.20 0.73 -0.75 4.36 4.57 1b4nD1 GLN 301 HB2 0.05 -0.12 -0.01 -0.04 2.15 2.03 1b4nD1 GLN 301 HB3 0.07 0.09 0.04 -0.04 2.02 2.17 1b4nD1 GLN 301 HG2 0.04 -0.02 -0.23 -0.04 2.40 2.14 1b4nD1 GLN 301 HG3 0.05 -0.02 -0.05 -0.04 2.39 2.33 1b4nD1 GLN 301 HE21 0.04 0.02 -0.01 -0.04 6.97 6.99 1b4nD1 GLN 301 HE22 0.07 -0.03 0.01 -0.04 7.69 7.70 1b4nD1 GLU 302 H 0.03 0.10 0.16 -0.55 8.60 8.34 1b4nD1 GLU 302 HA 0.00 0.38 0.58 -0.75 4.29 4.49 1b4nD1 GLU 302 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.09 1b4nD1 GLU 302 HB3 -0.03 -0.01 -0.04 -0.04 1.99 1.87 1b4nD1 GLU 302 HG2 -0.02 0.08 -0.05 -0.04 2.34 2.31 1b4nD1 GLU 302 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1b4nD1 SER 303 H -0.00 0.48 0.27 -0.55 8.46 8.66 1b4nD1 SER 303 HA 0.06 0.06 0.67 -0.75 4.49 4.52 1b4nD1 SER 303 HB2 0.03 0.03 -0.34 -0.04 3.95 3.63 1b4nD1 SER 303 HB3 0.01 -0.09 -0.08 -0.04 3.93 3.73 1b4nD1 GLU 304 H 0.03 0.17 0.08 -0.55 8.60 8.34 1b4nD1 GLU 304 HA -0.03 0.24 0.60 -0.75 4.29 4.34 1b4nD1 GLU 304 HB2 -0.02 0.06 0.15 -0.04 2.09 2.25 1b4nD1 GLU 304 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 1b4nD1 GLU 304 HG2 -0.03 -0.04 -0.22 -0.04 2.34 2.01 1b4nD1 GLU 304 HG3 -0.04 0.04 -0.12 -0.04 2.34 2.18 1b4nD1 LEU 305 H -0.04 0.80 0.35 -0.55 8.37 8.93 1b4nD1 LEU 305 HA -0.02 0.12 1.00 -0.75 4.35 4.70 1b4nD1 LEU 305 HB2 -0.05 0.10 0.08 -0.04 1.64 1.73 1b4nD1 LEU 305 HB3 -0.04 -0.09 -0.06 -0.04 1.64 1.41 1b4nD1 LEU 305 HG -0.02 0.09 -0.23 -0.04 1.64 1.44 1b4nD1 LEU 305 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.76 1b4nD1 LEU 305 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1b4nD1 ASP 306 H -0.03 0.21 0.24 -0.55 8.40 8.27 1b4nD1 ASP 306 HA -0.03 0.20 0.82 -0.75 4.63 4.87 1b4nD1 ASP 306 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 1b4nD1 ASP 306 HB3 0.03 -0.13 0.08 -0.04 2.70 2.64 1b4nD1 TYR 307 H 0.08 0.17 0.06 -0.55 8.29 8.05 1b4nD1 TYR 307 HA -0.06 0.11 0.32 -0.75 4.56 4.18 1b4nD1 TYR 307 HB2 -0.06 0.39 -0.00 -0.04 3.06 3.35 1b4nD1 TYR 307 HB3 -0.07 -0.08 0.16 -0.04 2.98 2.95 1b4nD1 TYR 307 HD2 -0.09 -0.05 -0.01 -0.04 7.15 6.96 1b4nD1 TYR 307 HE2 -0.40 0.04 -0.07 -0.04 6.85 6.38 1b4nD1 GLU 308 H -0.01 0.11 -0.10 -0.55 8.60 8.06 1b4nD1 GLU 308 HA -0.49 0.08 0.39 -0.75 4.29 3.52 1b4nD1 GLU 308 HB2 0.04 0.00 0.14 -0.04 2.09 2.23 1b4nD1 GLU 308 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 1b4nD1 GLU 308 HG2 0.19 0.05 0.06 -0.04 2.34 2.60 1b4nD1 GLU 308 HG3 -0.02 0.03 0.09 -0.04 2.34 2.39 1b4nD1 ASN 309 H -0.09 0.14 -0.30 -0.55 8.53 7.74 1b4nD1 ASN 309 HA -0.06 0.02 0.39 -0.75 4.76 4.36 1b4nD1 ASN 309 HB2 -0.04 0.03 0.13 -0.04 2.88 2.95 1b4nD1 ASN 309 HB3 -0.02 0.07 0.04 -0.04 2.79 2.83 1b4nD1 ASN 309 HD21 0.03 0.07 0.05 -0.04 7.03 7.14 1b4nD1 ASN 309 HD22 0.01 0.14 0.11 -0.04 7.74 7.96 1b4nD1 VAL 310 H -0.14 0.42 -0.03 -0.55 8.24 7.94 1b4nD1 VAL 310 HA -0.07 0.09 0.46 -0.75 4.13 3.85 1b4nD1 VAL 310 HB -0.11 0.06 0.14 -0.04 2.12 2.18 1b4nD1 VAL 310 HG13 -0.02 0.03 -0.02 -0.04 0.97 0.91 1b4nD1 VAL 310 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.86 1b4nD1 ALA 311 H -0.43 0.52 -0.07 -0.55 8.40 7.88 1b4nD1 ALA 311 HA -0.22 -0.02 0.55 -0.75 4.34 3.90 1b4nD1 ALA 311 HB3 -0.59 0.03 0.08 -0.04 1.41 0.88 1b4nD1 LEU 312 H -0.21 0.43 -0.07 -0.55 8.37 7.98 1b4nD1 LEU 312 HA -0.11 0.11 0.49 -0.75 4.35 4.08 1b4nD1 LEU 312 HB2 -0.08 0.08 0.08 -0.04 1.64 1.68 1b4nD1 LEU 312 HB3 -0.04 0.03 0.05 -0.04 1.64 1.65 1b4nD1 LEU 312 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 1b4nD1 LEU 312 HD13 0.06 0.04 -0.14 -0.04 0.93 0.85 1b4nD1 LEU 312 HD23 -0.12 -0.03 -0.07 -0.04 0.89 0.63 1b4nD1 LEU 313 H -0.09 0.25 -0.34 -0.55 8.37 7.65 1b4nD1 LEU 313 HA -0.01 0.15 0.72 -0.75 4.35 4.46 1b4nD1 LEU 313 HB2 -0.03 0.34 0.15 -0.04 1.64 2.06 1b4nD1 LEU 313 HB3 0.01 -0.08 0.09 -0.04 1.64 1.62 1b4nD1 LEU 313 HG -0.02 -0.02 -0.05 -0.04 1.64 1.51 1b4nD1 LEU 313 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 1b4nD1 LEU 313 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1b4nD1 GLY 314 H -0.11 0.06 -0.46 -0.55 8.43 7.37 1b4nD1 GLY 314 HA2 -0.02 0.16 0.90 -0.51 4.01 4.54 1b4nD1 GLY 314 HA3 -0.06 0.19 0.45 -0.51 4.01 4.08 1b4nD1 SER 315 H -0.21 0.25 0.19 -0.55 8.46 8.15 1b4nD1 SER 315 HA -1.42 -0.03 0.32 -0.75 4.49 2.61 1b4nD1 SER 315 HB2 -0.65 -0.05 -0.09 -0.04 3.95 3.11 1b4nD1 SER 315 HB3 -0.27 -0.04 0.02 -0.04 3.93 3.59 1b4nD1 ASN 316 H -0.24 0.50 -0.21 -0.55 8.53 8.03 1b4nD1 ASN 316 HA -0.25 -0.13 0.29 -0.75 4.76 3.92 1b4nD1 ASN 316 HB2 -0.23 0.10 0.02 -0.04 2.88 2.73 1b4nD1 ASN 316 HB3 -0.10 0.12 -0.02 -0.04 2.79 2.75 1b4nD1 ASN 316 HD21 0.13 -0.01 -0.09 -0.04 7.03 7.01 1b4nD1 ASN 316 HD22 0.02 0.35 -0.18 -0.04 7.74 7.90 1b4nD1 LEU 317 H -0.11 0.33 -0.60 -0.55 8.37 7.45 1b4nD1 LEU 317 HA 0.23 0.17 0.73 -0.75 4.35 4.73 1b4nD1 LEU 317 HB2 0.04 0.11 -0.15 -0.04 1.64 1.61 1b4nD1 LEU 317 HB3 0.10 -0.06 0.00 -0.04 1.64 1.64 1b4nD1 LEU 317 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 1b4nD1 LEU 317 HD13 0.05 0.05 0.02 -0.04 0.93 1.01 1b4nD1 LEU 317 HD23 0.08 0.03 -0.13 -0.04 0.89 0.83 1b4nD1 GLY 318 H -0.25 0.25 -0.34 -0.55 8.43 7.54 1b4nD1 GLY 318 HA2 -0.14 0.02 0.23 -0.51 4.01 3.60 1b4nD1 GLY 318 HA3 0.14 0.05 0.41 -0.51 4.01 4.10 1b4nD1 ILE 319 H -0.03 0.57 -0.18 -0.55 8.25 8.06 1b4nD1 ILE 319 HA 0.15 0.14 0.79 -0.75 4.18 4.51 1b4nD1 ILE 319 HB 0.06 0.12 0.13 -0.04 1.89 2.16 1b4nD1 ILE 319 HG12 0.17 -0.00 -0.14 -0.04 1.49 1.47 1b4nD1 ILE 319 HG13 0.14 0.00 -0.45 -0.04 1.21 0.85 1b4nD1 ILE 319 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.74 1b4nD1 ILE 319 HD13 0.16 0.03 -0.13 -0.04 0.88 0.90 1b4nD1 GLY 320 H 0.12 0.22 0.05 -0.55 8.43 8.27 1b4nD1 GLY 320 HA2 0.40 0.14 0.35 -0.51 4.01 4.39 1b4nD1 GLY 320 HA3 0.06 0.02 0.24 -0.51 4.01 3.83 1b4nD1 LYS 321 H -0.02 0.10 -0.20 -0.55 8.42 7.74 1b4nD1 LYS 321 HA -0.04 0.32 1.00 -0.75 4.32 4.85 1b4nD1 LYS 321 HB2 -0.15 -0.07 0.16 -0.04 1.87 1.77 1b4nD1 LYS 321 HB3 -0.11 -0.05 0.07 -0.04 1.79 1.66 1b4nD1 LYS 321 HG2 -0.10 0.10 -0.00 -0.04 1.46 1.42 1b4nD1 LYS 321 HG3 -0.12 -0.06 -0.14 -0.04 1.46 1.09 1b4nD1 LYS 321 HD2 -0.11 0.06 0.01 -0.04 1.69 1.60 1b4nD1 LYS 321 HD3 -0.15 -0.05 0.03 -0.04 1.68 1.47 1b4nD1 LYS 321 HE2 -0.11 -0.08 0.02 -0.04 2.99 2.78 1b4nD1 LYS 321 HE3 -0.08 0.07 0.01 -0.04 2.99 2.95 1b4nD1 LEU 322 H -0.02 0.67 0.31 -0.55 8.37 8.78 1b4nD1 LEU 322 HA -0.01 0.04 0.38 -0.75 4.35 4.00 1b4nD1 LEU 322 HB2 0.00 0.15 0.19 -0.04 1.64 1.94 1b4nD1 LEU 322 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 1b4nD1 LEU 322 HG -0.02 -0.03 -0.13 -0.04 1.64 1.42 1b4nD1 LEU 322 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 1b4nD1 LEU 322 HD23 -0.01 0.03 -0.20 -0.04 0.89 0.66 1b4nD1 ASN 323 H -0.07 0.16 -0.19 -0.55 8.53 7.89 1b4nD1 ASN 323 HA -0.05 0.20 0.49 -0.75 4.76 4.65 1b4nD1 ASN 323 HB2 -0.06 -0.00 -0.11 -0.04 2.88 2.67 1b4nD1 ASN 323 HB3 -0.05 0.15 0.04 -0.04 2.79 2.89 1b4nD1 ASN 323 HD21 -0.08 0.03 -0.01 -0.04 7.03 6.93 1b4nD1 ASN 323 HD22 -0.05 0.12 -0.03 -0.04 7.74 7.73 1b4nD1 GLU 324 H -0.18 0.31 -0.26 -0.55 8.60 7.92 1b4nD1 GLU 324 HA -0.45 0.06 0.68 -0.75 4.29 3.83 1b4nD1 GLU 324 HB2 -0.42 0.11 0.10 -0.04 2.09 1.84 1b4nD1 GLU 324 HB3 -1.70 0.01 0.08 -0.04 1.99 0.34 1b4nD1 GLU 324 HG2 -0.56 0.02 -0.01 -0.04 2.34 1.74 1b4nD1 GLU 324 HG3 -0.32 -0.05 0.02 -0.04 2.34 1.96 1b4nD1 VAL 325 H -0.09 0.37 -0.11 -0.55 8.24 7.87 1b4nD1 VAL 325 HA 0.05 0.15 0.47 -0.75 4.13 4.05 1b4nD1 VAL 325 HB -0.02 0.08 0.09 -0.04 2.12 2.23 1b4nD1 VAL 325 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 1b4nD1 VAL 325 HG23 0.01 0.06 -0.05 -0.04 0.95 0.93 1b4nD1 SER 326 H -0.03 0.24 -0.44 -0.55 8.46 7.69 1b4nD1 SER 326 HA 0.01 0.05 0.32 -0.75 4.49 4.12 1b4nD1 SER 326 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 1b4nD1 SER 326 HB3 0.01 -0.03 -0.13 -0.04 3.93 3.74 1b4nD1 VAL 327 H 0.05 0.19 -0.44 -0.55 8.24 7.50 1b4nD1 VAL 327 HA 0.08 0.06 0.43 -0.75 4.13 3.95 1b4nD1 VAL 327 HB 0.33 0.18 0.20 -0.04 2.12 2.79 1b4nD1 VAL 327 HG13 0.16 0.02 -0.10 -0.04 0.97 1.00 1b4nD1 VAL 327 HG23 0.13 0.02 0.12 -0.04 0.95 1.17 1b4nD1 LEU 328 H 0.19 0.33 -0.06 -0.55 8.37 8.29 1b4nD1 LEU 328 HA 0.06 0.01 0.31 -0.75 4.35 3.98 1b4nD1 LEU 328 HB2 0.08 0.16 0.09 -0.04 1.64 1.93 1b4nD1 LEU 328 HB3 0.05 -0.00 0.01 -0.04 1.64 1.66 1b4nD1 LEU 328 HG 0.30 0.11 0.17 -0.04 1.64 2.18 1b4nD1 LEU 328 HD13 0.13 -0.00 0.07 -0.04 0.93 1.08 1b4nD1 LEU 328 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.81 1b4nD1 ASN 329 H 0.05 0.40 -0.53 -0.55 8.53 7.90 1b4nD1 ASN 329 HA 0.03 -0.04 0.37 -0.75 4.76 4.37 1b4nD1 ASN 329 HB2 0.02 0.05 0.02 -0.04 2.88 2.93 1b4nD1 ASN 329 HB3 0.03 0.16 0.08 -0.04 2.79 3.02 1b4nD1 ASN 329 HD21 0.04 0.39 0.02 -0.04 7.03 7.44 1b4nD1 ASN 329 HD22 0.05 -0.02 -0.19 -0.04 7.74 7.54 1b4nD1 ARG 330 H 0.05 0.58 -0.04 -0.55 8.46 8.50 1b4nD1 ARG 330 HA 0.12 -0.03 0.45 -0.75 4.34 4.13 1b4nD1 ARG 330 HB2 0.09 0.07 0.16 -0.04 1.90 2.18 1b4nD1 ARG 330 HB3 0.06 0.09 0.23 -0.04 1.80 2.13 1b4nD1 ARG 330 HG2 0.01 -0.05 -0.22 -0.04 1.67 1.37 1b4nD1 ARG 330 HG3 0.20 -0.06 0.07 -0.04 1.67 1.85 1b4nD1 ARG 330 HD2 0.08 -0.02 -0.04 -0.04 3.22 3.21 1b4nD1 ARG 330 HD3 0.07 -0.04 -0.03 -0.04 3.22 3.18 1b4nD1 ILE 331 H 0.02 0.58 -0.18 -0.55 8.25 8.11 1b4nD1 ILE 331 HA -0.08 -0.02 0.40 -0.75 4.18 3.73 1b4nD1 ILE 331 HB -0.00 0.15 0.08 -0.04 1.89 2.08 1b4nD1 ILE 331 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.40 1b4nD1 ILE 331 HG13 0.02 0.06 -0.06 -0.04 1.21 1.19 1b4nD1 ILE 331 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1b4nD1 ILE 331 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 1b4nD1 ALA 332 H -0.00 0.52 -0.15 -0.55 8.40 8.23 1b4nD1 ALA 332 HA -0.02 0.03 0.39 -0.75 4.34 3.99 1b4nD1 ALA 332 HB3 0.02 0.10 0.06 -0.04 1.41 1.54 1b4nD1 ASP 333 H -0.00 0.43 -0.24 -0.55 8.40 8.04 1b4nD1 ASP 333 HA 0.05 0.05 0.49 -0.75 4.63 4.47 1b4nD1 ASP 333 HB2 0.17 0.17 0.20 -0.04 2.71 3.22 1b4nD1 ASP 333 HB3 0.44 -0.12 -0.06 -0.04 2.70 2.92 1b4nD1 GLU 334 H -0.34 0.66 0.08 -0.55 8.60 8.46 1b4nD1 GLU 334 HA -0.71 -0.09 0.66 -0.75 4.29 3.39 1b4nD1 GLU 334 HB2 -0.42 -0.08 0.13 -0.04 2.09 1.69 1b4nD1 GLU 334 HB3 -1.20 -0.04 0.14 -0.04 1.99 0.85 1b4nD1 GLU 334 HG2 -0.29 0.44 0.21 -0.04 2.34 2.66 1b4nD1 GLU 334 HG3 -0.22 0.06 0.06 -0.04 2.34 2.20 1b4nD1 MET 335 H -0.18 0.59 -0.14 -0.55 8.47 8.19 1b4nD1 MET 335 HA -0.22 0.08 0.60 -0.75 4.52 4.22 1b4nD1 MET 335 HB2 -0.13 0.15 0.08 -0.04 2.15 2.21 1b4nD1 MET 335 HB3 -0.21 -0.09 0.06 -0.04 2.03 1.75 1b4nD1 MET 335 HG2 -0.14 0.06 0.08 -0.04 2.63 2.59 1b4nD1 MET 335 HG3 -0.20 0.01 0.01 -0.04 2.56 2.34 1b4nD1 MET 335 HE3 -0.11 -0.01 -0.20 -0.04 2.10 1.73 1b4nD1 GLY 336 H -0.11 0.14 -0.68 -0.55 8.43 7.24 1b4nD1 GLY 336 HA2 -0.02 0.06 0.27 -0.51 4.01 3.81 1b4nD1 GLY 336 HA3 -0.06 -0.09 0.44 -0.51 4.01 3.79 1b4nD1 MET 337 H -0.01 0.79 0.17 -0.55 8.47 8.87 1b4nD1 MET 337 HA 0.04 0.07 0.83 -0.75 4.52 4.72 1b4nD1 MET 337 HB2 0.16 0.02 -0.10 -0.04 2.15 2.19 1b4nD1 MET 337 HB3 -0.03 0.11 -0.17 -0.04 2.03 1.89 1b4nD1 MET 337 HG2 -0.05 -0.07 -0.22 -0.04 2.63 2.25 1b4nD1 MET 337 HG3 0.03 -0.08 -0.06 -0.04 2.56 2.40 1b4nD1 MET 337 HE3 -0.03 -0.03 -0.09 -0.04 2.10 1.90 1b4nD1 ASP 338 H 0.19 0.65 0.16 -0.55 8.40 8.85 1b4nD1 ASP 338 HA 0.07 -0.04 0.36 -0.75 4.63 4.28 1b4nD1 ASP 338 HB2 0.12 0.23 0.16 -0.04 2.71 3.18 1b4nD1 ASP 338 HB3 0.12 0.04 0.20 -0.04 2.70 3.02 1b4nD1 THR 339 H 0.04 0.12 0.19 -0.55 8.28 8.08 1b4nD1 THR 339 HA 0.01 0.19 0.46 -0.75 4.39 4.29 1b4nD1 THR 339 HB -0.01 0.04 0.07 -0.04 4.32 4.37 1b4nD1 THR 339 HG23 0.02 0.04 0.07 -0.04 1.22 1.32 1b4nD1 ILE 340 H -0.01 0.04 -0.09 -0.55 8.25 7.65 1b4nD1 ILE 340 HA -0.03 0.11 0.37 -0.75 4.18 3.87 1b4nD1 ILE 340 HB -0.02 -0.03 0.09 -0.04 1.89 1.88 1b4nD1 ILE 340 HG12 -0.01 0.04 0.00 -0.04 1.49 1.49 1b4nD1 ILE 340 HG13 0.00 -0.12 -0.02 -0.04 1.21 1.03 1b4nD1 ILE 340 HG23 0.01 0.02 -0.21 -0.04 0.93 0.71 1b4nD1 ILE 340 HD13 0.04 -0.00 0.04 -0.04 0.88 0.91 1b4nD1 SER 341 H -0.10 0.08 -0.09 -0.55 8.46 7.80 1b4nD1 SER 341 HA -0.21 0.09 0.46 -0.75 4.49 4.09 1b4nD1 SER 341 HB2 -0.27 0.02 0.13 -0.04 3.95 3.79 1b4nD1 SER 341 HB3 -0.78 0.06 0.05 -0.04 3.93 3.23 1b4nD1 LEU 342 H -0.22 0.26 -0.48 -0.55 8.37 7.39 1b4nD1 LEU 342 HA -0.25 0.10 0.41 -0.75 4.35 3.86 1b4nD1 LEU 342 HB2 0.10 0.07 -0.00 -0.04 1.64 1.76 1b4nD1 LEU 342 HB3 -0.02 0.03 0.13 -0.04 1.64 1.74 1b4nD1 LEU 342 HG 0.02 -0.03 -0.34 -0.04 1.64 1.24 1b4nD1 LEU 342 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.97 1b4nD1 LEU 342 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 1b4nD1 GLY 343 H -0.06 0.56 -0.12 -0.55 8.43 8.27 1b4nD1 GLY 343 HA2 0.00 -0.02 0.34 -0.51 4.01 3.83 1b4nD1 GLY 343 HA3 -0.02 0.12 0.15 -0.51 4.01 3.75 1b4nD1 VAL 344 H -0.05 0.51 -0.27 -0.55 8.24 7.88 1b4nD1 VAL 344 HA 0.11 0.02 0.46 -0.75 4.13 3.96 1b4nD1 VAL 344 HB -0.06 -0.02 0.15 -0.04 2.12 2.14 1b4nD1 VAL 344 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 1b4nD1 VAL 344 HG23 0.09 0.14 0.00 -0.04 0.95 1.14 1b4nD1 SER 345 H -0.11 0.55 -0.16 -0.55 8.46 8.19 1b4nD1 SER 345 HA 0.02 -0.02 0.41 -0.75 4.49 4.14 1b4nD1 SER 345 HB2 -0.01 0.08 0.15 -0.04 3.95 4.12 1b4nD1 SER 345 HB3 0.05 -0.00 0.07 -0.04 3.93 4.01 1b4nD1 ILE 346 H 0.02 0.74 -0.09 -0.55 8.25 8.37 1b4nD1 ILE 346 HA 0.05 0.03 0.41 -0.75 4.18 3.92 1b4nD1 ILE 346 HB 0.04 0.07 0.06 -0.04 1.89 2.02 1b4nD1 ILE 346 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.39 1b4nD1 ILE 346 HG13 0.02 0.46 0.00 -0.04 1.21 1.66 1b4nD1 ILE 346 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1b4nD1 ILE 346 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 1b4nD1 ALA 347 H 0.10 0.57 -0.28 -0.55 8.40 8.24 1b4nD1 ALA 347 HA 0.16 -0.04 0.37 -0.75 4.34 4.08 1b4nD1 ALA 347 HB3 0.23 0.02 0.12 -0.04 1.41 1.74 1b4nD1 HIS 348 H 0.23 0.38 -0.38 -0.55 8.41 8.09 1b4nD1 HIS 348 HA 0.32 0.08 0.48 -0.75 4.63 4.76 1b4nD1 HIS 348 HB2 0.09 0.03 0.16 -0.04 3.26 3.49 1b4nD1 HIS 348 HB3 0.07 0.14 0.14 -0.04 3.20 3.50 1b4nD1 HIS 348 HD2 0.02 0.01 -0.24 -0.04 6.97 6.70 1b4nD1 HIS 348 HE1 -0.66 0.16 -0.33 -0.04 7.75 6.88 1b4nD1 VAL 349 H 0.15 0.48 -0.14 -0.55 8.24 8.18 1b4nD1 VAL 349 HA 0.08 0.01 0.35 -0.75 4.13 3.82 1b4nD1 VAL 349 HB 0.04 0.19 0.21 -0.04 2.12 2.51 1b4nD1 VAL 349 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1b4nD1 VAL 349 HG23 0.08 0.01 0.02 -0.04 0.95 1.02 1b4nD1 MET 350 H -0.08 0.43 -0.31 -0.55 8.47 7.97 1b4nD1 MET 350 HA -0.27 0.36 0.31 -0.75 4.52 4.17 1b4nD1 MET 350 HB2 -0.50 0.14 0.09 -0.04 2.15 1.83 1b4nD1 MET 350 HB3 -1.56 -0.15 -0.14 -0.04 2.03 0.14 1b4nD1 MET 350 HG2 -0.29 -0.15 -0.67 -0.04 2.63 1.48 1b4nD1 MET 350 HG3 -0.16 0.09 -0.23 -0.04 2.56 2.22 1b4nD1 MET 350 HE3 0.01 -0.00 -0.12 -0.04 2.10 1.94 1b4nD1 GLU 351 H -0.14 0.56 -0.10 -0.55 8.60 8.37 1b4nD1 GLU 351 HA -0.10 -0.03 0.40 -0.75 4.29 3.81 1b4nD1 GLU 351 HB2 0.15 0.03 0.12 -0.04 2.09 2.35 1b4nD1 GLU 351 HB3 -0.21 0.12 0.16 -0.04 1.99 2.02 1b4nD1 GLU 351 HG2 -1.73 -0.01 -0.14 -0.04 2.34 0.41 1b4nD1 GLU 351 HG3 -0.38 -0.07 0.01 -0.04 2.34 1.87 1b4nD1 ALA 352 H 0.01 0.64 -0.21 -0.55 8.40 8.30 1b4nD1 ALA 352 HA 0.11 -0.01 0.32 -0.75 4.34 4.00 1b4nD1 ALA 352 HB3 0.10 0.04 0.01 -0.04 1.41 1.51 1b4nD1 VAL 353 H -0.07 0.60 -0.28 -0.55 8.24 7.94 1b4nD1 VAL 353 HA -0.02 0.14 0.40 -0.75 4.13 3.89 1b4nD1 VAL 353 HB -0.12 0.20 0.19 -0.04 2.12 2.35 1b4nD1 VAL 353 HG13 -0.05 -0.02 -0.34 -0.04 0.97 0.52 1b4nD1 VAL 353 HG23 -0.04 -0.03 -0.30 -0.04 0.95 0.54 1b4nD1 GLU 354 H -0.12 0.54 -0.08 -0.55 8.60 8.40 1b4nD1 GLU 354 HA -0.03 0.04 0.52 -0.75 4.29 4.06 1b4nD1 GLU 354 HB2 -0.03 0.08 0.12 -0.04 2.09 2.22 1b4nD1 GLU 354 HB3 0.02 -0.07 0.12 -0.04 1.99 2.01 1b4nD1 GLU 354 HG2 -0.10 -0.02 0.05 -0.04 2.34 2.22 1b4nD1 GLU 354 HG3 -0.26 0.19 0.02 -0.04 2.34 2.25 1b4nD1 ARG 355 H -0.06 0.42 -0.30 -0.55 8.46 7.97 1b4nD1 ARG 355 HA -0.02 0.09 0.67 -0.75 4.34 4.32 1b4nD1 ARG 355 HB2 -0.03 0.02 0.10 -0.04 1.90 1.95 1b4nD1 ARG 355 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.84 1b4nD1 ARG 355 HG2 -0.11 -0.03 -0.08 -0.04 1.67 1.41 1b4nD1 ARG 355 HG3 -0.32 0.05 -0.08 -0.04 1.67 1.28 1b4nD1 ARG 355 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 1b4nD1 ARG 355 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.12 1b4nD1 GLY 356 H -0.01 0.34 -0.52 -0.55 8.43 7.69 1b4nD1 GLY 356 HA2 0.00 0.10 0.23 -0.51 4.01 3.83 1b4nD1 GLY 356 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 1b4nD1 ILE 357 H 0.03 0.21 -0.43 -0.55 8.25 7.51 1b4nD1 ILE 357 HA 0.04 0.07 0.42 -0.75 4.18 3.95 1b4nD1 ILE 357 HB 0.10 -0.01 0.07 -0.04 1.89 2.01 1b4nD1 ILE 357 HG12 0.08 0.02 -0.00 -0.04 1.49 1.54 1b4nD1 ILE 357 HG13 0.07 0.07 -0.09 -0.04 1.21 1.22 1b4nD1 ILE 357 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 1b4nD1 ILE 357 HD13 0.22 -0.01 -0.03 -0.04 0.88 1.01 1b4nD1 LEU 358 H 0.02 0.40 -0.32 -0.55 8.37 7.93 1b4nD1 LEU 358 HA 0.02 0.12 0.81 -0.75 4.35 4.55 1b4nD1 LEU 358 HB2 0.01 -0.03 -0.29 -0.04 1.64 1.29 1b4nD1 LEU 358 HB3 0.01 0.06 -0.11 -0.04 1.64 1.56 1b4nD1 LEU 358 HG 0.05 0.00 -0.20 -0.04 1.64 1.46 1b4nD1 LEU 358 HD13 0.04 0.03 0.00 -0.04 0.93 0.96 1b4nD1 LEU 358 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 1b4nD1 LYS 359 H 0.01 0.16 0.03 -0.55 8.42 8.07 1b4nD1 LYS 359 HA 0.00 0.14 0.42 -0.75 4.32 4.14 1b4nD1 LYS 359 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 1b4nD1 LYS 359 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 1b4nD1 LYS 359 HG2 0.01 0.07 -0.00 -0.04 1.46 1.50 1b4nD1 LYS 359 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 1b4nD1 LYS 359 HD2 0.01 -0.07 0.01 -0.04 1.69 1.61 1b4nD1 LYS 359 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1b4nD1 LYS 359 HE2 0.01 0.16 -0.12 -0.04 2.99 3.00 1b4nD1 LYS 359 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.89 1b4nD1 GLU 360 H 0.00 0.10 -0.24 -0.55 8.60 7.92 1b4nD1 GLU 360 HA -0.01 0.21 0.78 -0.75 4.29 4.52 1b4nD1 GLU 360 HB2 -0.00 -0.06 -0.06 -0.04 2.09 1.93 1b4nD1 GLU 360 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 1b4nD1 GLU 360 HG2 0.00 0.07 -0.94 -0.04 2.34 1.43 1b4nD1 GLU 360 HG3 0.00 -0.04 -0.14 -0.04 2.34 2.13 1b4nD1 GLY 361 H -0.02 0.21 0.13 -0.55 8.43 8.21 1b4nD1 GLY 361 HA2 -0.02 -0.06 0.28 -0.51 4.01 3.71 1b4nD1 GLY 361 HA3 -0.02 0.22 0.65 -0.51 4.01 4.36 1b4nD1 PRO 362 HA -0.04 0.05 0.53 -0.51 4.44 4.46 1b4nD1 PRO 362 HB2 -0.06 0.11 -0.05 -0.04 2.28 2.24 1b4nD1 PRO 362 HB3 -0.04 -0.17 -0.09 -0.04 2.02 1.68 1b4nD1 PRO 362 HG2 -0.05 0.07 -0.10 -0.04 2.03 1.91 1b4nD1 PRO 362 HG3 -0.03 0.09 -0.10 -0.04 2.03 1.95 1b4nD1 PRO 362 HD2 -0.03 0.15 0.08 -0.04 3.68 3.84 1b4nD1 PRO 362 HD3 -0.02 0.08 0.13 -0.04 3.65 3.79 1b4nD1 THR 363 H -0.06 0.08 0.20 -0.55 8.28 7.95 1b4nD1 THR 363 HA -0.28 0.26 0.77 -0.75 4.39 4.38 1b4nD1 THR 363 HB -0.07 0.02 0.10 -0.04 4.32 4.32 1b4nD1 THR 363 HG23 -0.05 0.03 -0.20 -0.04 1.22 0.95 1b4nD1 PHE 364 H -0.36 0.18 0.07 -0.55 8.34 7.68 1b4nD1 PHE 364 HA 0.03 0.14 0.40 -0.75 4.62 4.43 1b4nD1 PHE 364 HB2 0.04 -0.00 0.10 -0.04 3.15 3.24 1b4nD1 PHE 364 HB3 0.05 -0.00 -0.05 -0.04 3.06 3.02 1b4nD1 PHE 364 HD2 0.00 0.03 -0.07 -0.04 7.28 7.20 1b4nD1 PHE 364 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.36 1b4nD1 PHE 364 HZ -0.02 0.12 -0.09 -0.04 7.32 7.29 1b4nD1 GLY 365 H 0.21 0.62 0.22 -0.55 8.43 8.93 1b4nD1 GLY 365 HA2 0.16 0.13 0.24 -0.51 4.01 4.03 1b4nD1 GLY 365 HA3 0.15 0.11 0.67 -0.51 4.01 4.43 1b4nD1 ASP 366 H 0.07 0.61 -0.40 -0.55 8.40 8.14 1b4nD1 ASP 366 HA 0.07 0.01 0.48 -0.75 4.63 4.43 1b4nD1 ASP 366 HB2 0.01 0.12 0.12 -0.04 2.71 2.92 1b4nD1 ASP 366 HB3 -0.01 0.04 0.24 -0.04 2.70 2.94 1b4nD1 PHE 367 H 0.20 0.26 0.35 -0.55 8.34 8.59 1b4nD1 PHE 367 HA 0.01 0.17 0.51 -0.75 4.62 4.56 1b4nD1 PHE 367 HB2 0.01 0.05 0.10 -0.04 3.15 3.27 1b4nD1 PHE 367 HB3 0.01 0.01 0.19 -0.04 3.06 3.23 1b4nD1 PHE 367 HD2 0.01 0.03 -0.01 -0.04 7.28 7.27 1b4nD1 PHE 367 HE2 0.00 0.06 0.07 -0.04 7.38 7.48 1b4nD1 PHE 367 HZ 0.00 -0.02 0.05 -0.04 7.32 7.32 1b4nD1 LYS 368 H -0.03 0.14 0.05 -0.55 8.42 8.03 1b4nD1 LYS 368 HA -0.51 0.12 0.54 -0.75 4.32 3.72 1b4nD1 LYS 368 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.92 1b4nD1 LYS 368 HB3 -0.08 0.08 -0.07 -0.04 1.79 1.68 1b4nD1 LYS 368 HG2 -0.06 0.06 0.02 -0.04 1.46 1.44 1b4nD1 LYS 368 HG3 -0.12 -0.01 0.06 -0.04 1.46 1.34 1b4nD1 LYS 368 HD2 0.08 -0.05 0.04 -0.04 1.69 1.72 1b4nD1 LYS 368 HD3 0.02 0.05 0.02 -0.04 1.68 1.72 1b4nD1 LYS 368 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1b4nD1 LYS 368 HE3 0.11 -0.01 0.00 -0.04 2.99 3.05 1b4nD1 GLY 369 H -0.08 0.08 -0.24 -0.55 8.43 7.64 1b4nD1 GLY 369 HA2 -0.07 0.11 0.40 -0.51 4.01 3.95 1b4nD1 GLY 369 HA3 -0.05 0.09 0.23 -0.51 4.01 3.76 1b4nD1 ALA 370 H -0.12 0.16 -0.52 -0.55 8.40 7.37 1b4nD1 ALA 370 HA -0.04 0.11 0.47 -0.75 4.34 4.13 1b4nD1 ALA 370 HB3 -0.01 0.07 0.09 -0.04 1.41 1.52 1b4nD1 LYS 371 H -0.32 0.47 -0.05 -0.55 8.42 7.96 1b4nD1 LYS 371 HA -0.10 0.01 0.41 -0.75 4.32 3.89 1b4nD1 LYS 371 HB2 -0.58 0.05 0.18 -0.04 1.87 1.48 1b4nD1 LYS 371 HB3 -0.36 0.10 0.16 -0.04 1.79 1.65 1b4nD1 LYS 371 HG2 -0.09 0.01 -0.13 -0.04 1.46 1.21 1b4nD1 LYS 371 HG3 -0.07 -0.06 -0.00 -0.04 1.46 1.29 1b4nD1 LYS 371 HD2 -0.04 -0.06 -0.01 -0.04 1.69 1.54 1b4nD1 LYS 371 HD3 -0.23 0.02 0.01 -0.04 1.68 1.44 1b4nD1 LYS 371 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 1b4nD1 LYS 371 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1b4nD1 GLN 372 H -0.13 0.41 -0.30 -0.55 8.47 7.90 1b4nD1 GLN 372 HA -0.04 0.05 0.41 -0.75 4.36 4.02 1b4nD1 GLN 372 HB2 -0.07 0.10 0.11 -0.04 2.15 2.24 1b4nD1 GLN 372 HB3 -0.05 0.08 0.05 -0.04 2.02 2.06 1b4nD1 GLN 372 HG2 -0.03 0.00 -0.04 -0.04 2.40 2.29 1b4nD1 GLN 372 HG3 -0.02 -0.00 -0.16 -0.04 2.39 2.16 1b4nD1 GLN 372 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 1b4nD1 GLN 372 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1b4nD1 LEU 373 H -0.04 0.41 -0.28 -0.55 8.37 7.92 1b4nD1 LEU 373 HA 0.00 0.03 0.46 -0.75 4.35 4.08 1b4nD1 LEU 373 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 1b4nD1 LEU 373 HB3 -0.01 0.11 0.14 -0.04 1.64 1.84 1b4nD1 LEU 373 HG 0.02 0.00 -0.19 -0.04 1.64 1.43 1b4nD1 LEU 373 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1b4nD1 LEU 373 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 1b4nD1 ALA 374 H -0.02 0.43 -0.28 -0.55 8.40 7.99 1b4nD1 ALA 374 HA 0.02 0.08 0.46 -0.75 4.34 4.15 1b4nD1 ALA 374 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1b4nD1 LEU 375 H 0.00 0.39 -0.27 -0.55 8.37 7.95 1b4nD1 LEU 375 HA 0.02 0.06 0.55 -0.75 4.35 4.22 1b4nD1 LEU 375 HB2 0.04 0.13 0.14 -0.04 1.64 1.90 1b4nD1 LEU 375 HB3 0.14 -0.01 0.01 -0.04 1.64 1.74 1b4nD1 LEU 375 HG 0.00 0.07 0.03 -0.04 1.64 1.70 1b4nD1 LEU 375 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1b4nD1 LEU 375 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1b4nD1 ASP 376 H 0.03 0.45 -0.10 -0.55 8.40 8.22 1b4nD1 ASP 376 HA 0.08 0.04 0.42 -0.75 4.63 4.42 1b4nD1 ASP 376 HB2 0.02 0.00 0.17 -0.04 2.71 2.86 1b4nD1 ASP 376 HB3 0.02 0.09 0.08 -0.04 2.70 2.85 1b4nD1 ILE 377 H 0.02 0.19 -0.61 -0.55 8.25 7.30 1b4nD1 ILE 377 HA -0.00 0.30 0.57 -0.75 4.18 4.29 1b4nD1 ILE 377 HB 0.02 0.03 0.15 -0.04 1.89 2.06 1b4nD1 ILE 377 HG12 0.05 0.03 -0.07 -0.04 1.49 1.46 1b4nD1 ILE 377 HG13 0.03 -0.03 0.03 -0.04 1.21 1.21 1b4nD1 ILE 377 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 1b4nD1 ILE 377 HD13 0.10 -0.04 -0.14 -0.04 0.88 0.76 1b4nD1 ALA 378 H -0.07 0.41 -0.09 -0.55 8.40 8.10 1b4nD1 ALA 378 HA -0.20 -0.00 0.33 -0.75 4.34 3.72 1b4nD1 ALA 378 HB3 -0.35 -0.01 0.09 -0.04 1.41 1.09 1b4nD1 TYR 379 H 0.00 0.22 -0.66 -0.55 8.29 7.30 1b4nD1 TYR 379 HA -0.05 0.21 0.71 -0.75 4.56 4.68 1b4nD1 TYR 379 HB2 -0.03 0.02 -0.02 -0.04 3.06 2.99 1b4nD1 TYR 379 HB3 -0.03 -0.02 0.05 -0.04 2.98 2.94 1b4nD1 TYR 379 HD2 -0.04 0.15 -0.01 -0.04 7.15 7.20 1b4nD1 TYR 379 HE2 -0.06 -0.02 -0.01 -0.04 6.85 6.71 1b4nD1 ARG 380 H 0.00 0.30 -0.50 -0.55 8.46 7.71 1b4nD1 ARG 380 HA 0.01 0.05 0.16 -0.75 4.34 3.80 1b4nD1 ARG 380 HB2 0.02 0.07 -0.17 -0.04 1.90 1.78 1b4nD1 ARG 380 HB3 0.01 -0.09 0.11 -0.04 1.80 1.79 1b4nD1 ARG 380 HG2 -0.04 0.02 0.00 -0.04 1.67 1.61 1b4nD1 ARG 380 HG3 -0.03 0.01 -0.22 -0.04 1.67 1.38 1b4nD1 ARG 380 HD2 -0.01 0.05 -0.00 -0.04 3.22 3.22 1b4nD1 ARG 380 HD3 -0.01 -0.13 0.00 -0.04 3.22 3.04 1b4nD1 LYS 381 H 0.05 0.56 -0.04 -0.55 8.42 8.44 1b4nD1 LYS 381 HA 0.02 0.11 0.67 -0.75 4.32 4.37 1b4nD1 LYS 381 HB2 0.05 -0.09 0.14 -0.04 1.87 1.92 1b4nD1 LYS 381 HB3 0.01 -0.09 -0.07 -0.04 1.79 1.61 1b4nD1 LYS 381 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1b4nD1 LYS 381 HG3 0.06 0.12 -0.15 -0.04 1.46 1.45 1b4nD1 LYS 381 HD2 -0.07 0.02 -0.06 -0.04 1.69 1.53 1b4nD1 LYS 381 HD3 0.01 -0.06 -0.08 -0.04 1.68 1.50 1b4nD1 LYS 381 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.90 1b4nD1 LYS 381 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.82 1b4nD1 GLY 382 H 0.01 0.16 0.12 -0.55 8.43 8.16 1b4nD1 GLY 382 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1b4nD1 GLY 382 HA3 0.01 0.00 0.41 -0.51 4.01 3.92 1b4nD1 GLU 383 H 0.01 0.12 0.13 -0.55 8.60 8.32 1b4nD1 GLU 383 HA 0.01 0.18 0.37 -0.75 4.29 4.09 1b4nD1 GLU 383 HB2 0.01 -0.05 0.17 -0.04 2.09 2.17 1b4nD1 GLU 383 HB3 0.01 0.06 -0.06 -0.04 1.99 1.96 1b4nD1 GLU 383 HG2 0.01 0.07 0.02 -0.04 2.34 2.39 1b4nD1 GLU 383 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 1b4nD1 LEU 384 H 0.01 0.07 -0.03 -0.55 8.37 7.88 1b4nD1 LEU 384 HA 0.02 0.12 0.45 -0.75 4.35 4.19 1b4nD1 LEU 384 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 1b4nD1 LEU 384 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 1b4nD1 LEU 384 HG 0.02 -0.02 -0.21 -0.04 1.64 1.39 1b4nD1 LEU 384 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 1b4nD1 LEU 384 HD23 0.01 0.03 -0.00 -0.04 0.89 0.88 1b4nD1 GLY 385 H 0.01 0.17 -0.18 -0.55 8.43 7.88 1b4nD1 GLY 385 HA2 0.02 -0.02 0.26 -0.51 4.01 3.77 1b4nD1 GLY 385 HA3 0.02 0.21 0.06 -0.51 4.01 3.79 1b4nD1 ASN 386 H 0.01 0.22 -0.73 -0.55 8.53 7.48 1b4nD1 ASN 386 HA -0.00 0.12 0.50 -0.75 4.76 4.62 1b4nD1 ASN 386 HB2 0.01 0.16 0.03 -0.04 2.88 3.04 1b4nD1 ASN 386 HB3 0.00 -0.03 -0.10 -0.04 2.79 2.62 1b4nD1 ASN 386 HD21 0.01 0.14 0.04 -0.04 7.03 7.18 1b4nD1 ASN 386 HD22 0.01 0.06 -0.33 -0.04 7.74 7.44 1b4nD1 LEU 387 H 0.02 0.35 -0.09 -0.55 8.37 8.10 1b4nD1 LEU 387 HA 0.01 0.09 0.47 -0.75 4.35 4.17 1b4nD1 LEU 387 HB2 0.02 0.06 0.11 -0.04 1.64 1.79 1b4nD1 LEU 387 HB3 0.03 -0.02 0.19 -0.04 1.64 1.80 1b4nD1 LEU 387 HG 0.03 -0.06 -0.16 -0.04 1.64 1.40 1b4nD1 LEU 387 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1b4nD1 LEU 387 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1b4nD1 ALA 388 H 0.04 0.69 -0.01 -0.55 8.40 8.57 1b4nD1 ALA 388 HA 0.07 -0.01 0.31 -0.75 4.34 3.97 1b4nD1 ALA 388 HB3 0.07 -0.00 -0.00 -0.04 1.41 1.43 1b4nD1 ALA 389 H 0.02 0.32 -0.69 -0.55 8.40 7.50 1b4nD1 ALA 389 HA -0.10 -0.07 0.41 -0.75 4.34 3.82 1b4nD1 ALA 389 HB3 -0.09 0.07 0.16 -0.04 1.41 1.52 1b4nD1 GLU 390 H 0.04 0.38 -0.70 -0.55 8.60 7.78 1b4nD1 GLU 390 HA -0.02 0.14 0.91 -0.75 4.29 4.56 1b4nD1 GLU 390 HB2 0.01 0.09 0.05 -0.04 2.09 2.20 1b4nD1 GLU 390 HB3 -0.01 -0.08 0.17 -0.04 1.99 2.03 1b4nD1 GLU 390 HG2 -0.01 0.18 -0.04 -0.04 2.34 2.43 1b4nD1 GLU 390 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.24 1b4nD1 GLY 391 H 0.27 0.35 -0.08 -0.55 8.43 8.42 1b4nD1 GLY 391 HA2 0.14 -0.00 0.38 -0.51 4.01 4.01 1b4nD1 GLY 391 HA3 0.09 0.19 0.64 -0.51 4.01 4.41 1b4nD1 VAL 392 H -0.09 0.14 0.12 -0.55 8.24 7.86 1b4nD1 VAL 392 HA -0.26 0.14 0.42 -0.75 4.13 3.67 1b4nD1 VAL 392 HB -0.38 0.01 -0.06 -0.04 2.12 1.66 1b4nD1 VAL 392 HG13 -0.15 0.01 -0.06 -0.04 0.97 0.74 1b4nD1 VAL 392 HG23 -0.06 0.02 -0.17 -0.04 0.95 0.70 1b4nD1 LYS 393 H -0.25 0.16 -0.10 -0.55 8.42 7.67 1b4nD1 LYS 393 HA -0.18 0.06 0.33 -0.75 4.32 3.77 1b4nD1 LYS 393 HB2 -0.95 -0.08 0.04 -0.04 1.87 0.83 1b4nD1 LYS 393 HB3 -0.24 0.12 0.10 -0.04 1.79 1.73 1b4nD1 LYS 393 HG2 -0.08 0.05 -0.29 -0.04 1.46 1.10 1b4nD1 LYS 393 HG3 -0.10 -0.05 -0.03 -0.04 1.46 1.25 1b4nD1 LYS 393 HD2 -0.07 -0.11 -0.08 -0.04 1.69 1.38 1b4nD1 LYS 393 HD3 -0.08 0.14 -0.03 -0.04 1.68 1.67 1b4nD1 LYS 393 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.84 1b4nD1 LYS 393 HE3 0.09 -0.04 -0.06 -0.04 2.99 2.94 1b4nD1 ALA 394 H -0.09 0.24 -0.20 -0.55 8.40 7.80 1b4nD1 ALA 394 HA -0.03 0.06 0.40 -0.75 4.34 4.01 1b4nD1 ALA 394 HB3 -0.02 0.08 0.04 -0.04 1.41 1.47 1b4nD1 MET 395 H -0.07 0.39 -0.34 -0.55 8.47 7.90 1b4nD1 MET 395 HA -0.01 0.07 0.41 -0.75 4.52 4.24 1b4nD1 MET 395 HB2 -0.02 0.18 -0.03 -0.04 2.15 2.24 1b4nD1 MET 395 HB3 -0.15 -0.06 0.08 -0.04 2.03 1.86 1b4nD1 MET 395 HG2 0.08 -0.03 -0.29 -0.04 2.63 2.34 1b4nD1 MET 395 HG3 0.04 -0.03 -0.07 -0.04 2.56 2.46 1b4nD1 MET 395 HE3 -0.02 0.04 -0.09 -0.04 2.10 1.99 1b4nD1 ALA 396 H -0.14 0.83 -0.20 -0.55 8.40 8.34 1b4nD1 ALA 396 HA 0.01 -0.05 0.31 -0.75 4.34 3.85 1b4nD1 ALA 396 HB3 -0.10 -0.00 -0.12 -0.04 1.41 1.15 1b4nD1 GLU 397 H -0.02 0.40 -0.43 -0.55 8.60 8.00 1b4nD1 GLU 397 HA 0.01 -0.01 0.46 -0.75 4.29 4.00 1b4nD1 GLU 397 HB2 -0.01 0.14 0.19 -0.04 2.09 2.37 1b4nD1 GLU 397 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.92 1b4nD1 GLU 397 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1b4nD1 GLU 397 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 1b4nD1 LYS 398 H -0.00 0.37 -0.19 -0.55 8.42 8.04 1b4nD1 LYS 398 HA 0.01 0.06 0.44 -0.75 4.32 4.07 1b4nD1 LYS 398 HB2 0.00 0.03 0.11 -0.04 1.87 1.98 1b4nD1 LYS 398 HB3 0.01 0.08 0.14 -0.04 1.79 1.98 1b4nD1 LYS 398 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 1b4nD1 LYS 398 HG3 0.01 0.00 -0.10 -0.04 1.46 1.34 1b4nD1 LYS 398 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1b4nD1 LYS 398 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1b4nD1 LYS 398 HE2 0.01 0.01 0.05 -0.04 2.99 3.01 1b4nD1 LYS 398 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1b4nD1 LEU 399 H 0.02 0.36 -0.18 -0.55 8.37 8.03 1b4nD1 LEU 399 HA 0.03 0.20 0.79 -0.75 4.35 4.61 1b4nD1 LEU 399 HB2 0.06 -0.07 -0.09 -0.04 1.64 1.50 1b4nD1 LEU 399 HB3 0.05 0.00 0.01 -0.04 1.64 1.66 1b4nD1 LEU 399 HG 0.05 0.18 -0.03 -0.04 1.64 1.80 1b4nD1 LEU 399 HD13 0.11 -0.03 -0.13 -0.04 0.93 0.84 1b4nD1 LEU 399 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 1b4nD1 GLY 400 H 0.02 0.34 -0.30 -0.55 8.43 7.94 1b4nD1 GLY 400 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1b4nD1 GLY 400 HA3 0.03 0.07 0.50 -0.51 4.01 4.09 1b4nD1 THR 401 H -0.01 0.40 0.04 -0.55 8.28 8.16 1b4nD1 THR 401 HA -0.09 0.22 0.86 -0.75 4.39 4.63 1b4nD1 THR 401 HB -1.19 -0.07 0.07 -0.04 4.32 3.08 1b4nD1 THR 401 HG23 0.04 0.05 -0.28 -0.04 1.22 0.99 1b4nD1 HIS 402 H 0.07 0.24 -0.16 -0.55 8.41 8.01 1b4nD1 HIS 402 HA -0.06 0.07 0.33 -0.75 4.63 4.21 1b4nD1 HIS 402 HB2 -0.02 0.06 0.03 -0.04 3.26 3.28 1b4nD1 HIS 402 HB3 -0.02 0.02 0.00 -0.04 3.20 3.16 1b4nD1 HIS 402 HD2 -0.02 0.00 -0.19 -0.04 6.97 6.72 1b4nD1 HIS 402 HE1 -0.03 0.03 0.01 -0.04 7.75 7.72 1b4nD1 ASP 403 H 0.04 0.11 -0.34 -0.55 8.40 7.66 1b4nD1 ASP 403 HA 0.06 0.03 0.28 -0.75 4.63 4.24 1b4nD1 ASP 403 HB2 0.33 0.01 -0.05 -0.04 2.71 2.96 1b4nD1 ASP 403 HB3 0.18 0.04 -0.06 -0.04 2.70 2.82 1b4nD1 PHE 404 H -0.27 0.24 -0.36 -0.55 8.34 7.40 1b4nD1 PHE 404 HA -0.04 0.21 0.91 -0.75 4.62 4.95 1b4nD1 PHE 404 HB2 0.05 0.01 0.16 -0.04 3.15 3.33 1b4nD1 PHE 404 HB3 0.03 0.03 -0.07 -0.04 3.06 3.02 1b4nD1 PHE 404 HD2 -0.10 -0.07 -0.00 -0.04 7.28 7.07 1b4nD1 PHE 404 HE2 -0.31 0.09 -0.00 -0.04 7.38 7.12 1b4nD1 PHE 404 HZ -0.14 -0.00 -0.09 -0.04 7.32 7.06 1b4nD1 ALA 405 H -0.22 0.48 -0.40 -0.55 8.40 7.72 1b4nD1 ALA 405 HA -0.07 0.08 0.67 -0.75 4.34 4.27 1b4nD1 ALA 405 HB3 -0.17 0.02 -0.02 -0.04 1.41 1.20 1b4nD1 MET 406 H -0.08 0.24 -0.06 -0.55 8.47 8.03 1b4nD1 MET 406 HA -0.51 0.11 0.61 -0.75 4.52 3.97 1b4nD1 MET 406 HB2 -0.31 -0.04 0.15 -0.04 2.15 1.91 1b4nD1 MET 406 HB3 -0.86 -0.03 0.00 -0.04 2.03 1.10 1b4nD1 MET 406 HG2 -0.06 0.12 -0.16 -0.04 2.63 2.49 1b4nD1 MET 406 HG3 -0.29 -0.04 -0.20 -0.04 2.56 1.99 1b4nD1 MET 406 HE3 -1.16 -0.02 -0.10 -0.04 2.10 0.78 1b4nD1 HIS 407 H -0.57 0.49 0.29 -0.55 8.41 8.08 1b4nD1 HIS 407 HA -0.18 0.03 0.64 -0.75 4.63 4.38 1b4nD1 HIS 407 HB2 -0.05 0.02 -0.57 -0.04 3.26 2.63 1b4nD1 HIS 407 HB3 -0.13 -0.04 -0.60 -0.04 3.20 2.39 1b4nD1 HIS 407 HD2 -0.17 -0.08 -0.41 -0.04 6.97 6.27 1b4nD1 HIS 407 HE1 0.05 0.07 -0.09 -0.04 7.75 7.74 1b4nD1 VAL 408 H 0.15 0.59 0.20 -0.55 8.24 8.63 1b4nD1 VAL 408 HA -0.01 0.22 0.79 -0.75 4.13 4.38 1b4nD1 VAL 408 HB 0.10 -0.18 0.12 -0.04 2.12 2.12 1b4nD1 VAL 408 HG13 0.06 0.09 -0.02 -0.04 0.97 1.05 1b4nD1 VAL 408 HG23 -0.08 -0.03 -0.27 -0.04 0.95 0.53 1b4nD1 LYS 409 H 0.15 0.25 0.17 -0.55 8.42 8.44 1b4nD1 LYS 409 HA 0.18 0.10 0.38 -0.75 4.32 4.22 1b4nD1 LYS 409 HB2 0.13 0.06 0.09 -0.04 1.87 2.10 1b4nD1 LYS 409 HB3 0.16 0.04 0.21 -0.04 1.79 2.17 1b4nD1 LYS 409 HG2 -0.20 -0.02 0.10 -0.04 1.46 1.30 1b4nD1 LYS 409 HG3 -0.06 0.08 -0.11 -0.04 1.46 1.33 1b4nD1 LYS 409 HD2 -0.48 -0.05 -0.13 -0.04 1.69 1.00 1b4nD1 LYS 409 HD3 -1.07 -0.04 -0.03 -0.04 1.68 0.50 1b4nD1 LYS 409 HE2 -0.20 0.01 -0.12 -0.04 2.99 2.63 1b4nD1 LYS 409 HE3 -0.12 -0.11 -0.15 -0.04 2.99 2.57 1b4nD1 GLY 410 H 0.37 -0.04 -0.51 -0.55 8.43 7.70 1b4nD1 GLY 410 HA2 -0.27 -0.10 0.24 -0.51 4.01 3.37 1b4nD1 GLY 410 HA3 0.11 0.36 0.64 -0.51 4.01 4.60 1b4nD1 LEU 411 H 0.21 0.43 -0.29 -0.55 8.37 8.18 1b4nD1 LEU 411 HA 0.11 0.07 0.72 -0.75 4.35 4.49 1b4nD1 LEU 411 HB2 0.23 0.16 0.07 -0.04 1.64 2.05 1b4nD1 LEU 411 HB3 0.20 -0.10 0.11 -0.04 1.64 1.81 1b4nD1 LEU 411 HG 0.13 0.13 -0.19 -0.04 1.64 1.66 1b4nD1 LEU 411 HD13 0.13 -0.07 -0.05 -0.04 0.93 0.90 1b4nD1 LEU 411 HD23 0.26 0.01 -0.26 -0.04 0.89 0.86 1b4nD1 GLU 412 H 0.02 0.09 0.15 -0.55 8.60 8.32 1b4nD1 GLU 412 HA -0.00 0.14 0.59 -0.75 4.29 4.26 1b4nD1 GLU 412 HB2 -0.07 -0.14 0.13 -0.04 2.09 1.98 1b4nD1 GLU 412 HB3 -0.05 0.11 0.01 -0.04 1.99 2.02 1b4nD1 GLU 412 HG2 -0.12 0.01 0.11 -0.04 2.34 2.31 1b4nD1 GLU 412 HG3 -0.05 0.07 0.04 -0.04 2.34 2.36 1b4nD1 VAL 413 H -0.19 0.43 0.13 -0.55 8.24 8.07 1b4nD1 VAL 413 HA -0.17 -0.04 0.27 -0.75 4.13 3.44 1b4nD1 VAL 413 HB -0.66 0.02 -0.02 -0.04 2.12 1.41 1b4nD1 VAL 413 HG13 -0.56 0.04 -0.13 -0.04 0.97 0.27 1b4nD1 VAL 413 HG23 -0.63 -0.01 -0.15 -0.04 0.95 0.13 1b4nD1 SER 414 H 0.09 0.02 0.02 -0.55 8.46 8.04 1b4nD1 SER 414 HA 0.19 0.14 0.48 -0.75 4.49 4.54 1b4nD1 SER 414 HB2 0.73 0.00 0.08 -0.04 3.95 4.72 1b4nD1 SER 414 HB3 0.84 0.02 0.01 -0.04 3.93 4.77 1b4nD1 GLY 415 H 0.13 0.02 0.09 -0.55 8.43 8.12 1b4nD1 GLY 415 HA2 -0.05 0.18 0.31 -0.51 4.01 3.94 1b4nD1 GLY 415 HA3 -0.21 -0.08 0.38 -0.51 4.01 3.59 1b4nD1 TYR 416 H 0.53 0.34 -0.44 -0.55 8.29 8.17 1b4nD1 TYR 416 HA 0.21 0.40 0.91 -0.75 4.56 5.33 1b4nD1 TYR 416 HB2 0.51 -0.08 -0.03 -0.04 3.06 3.42 1b4nD1 TYR 416 HB3 0.19 0.06 -0.08 -0.04 2.98 3.11 1b4nD1 TYR 416 HD2 0.31 -0.00 -0.11 -0.04 7.15 7.31 1b4nD1 TYR 416 HE2 0.18 -0.05 -0.05 -0.04 6.85 6.89 1b4nD1 ASN 417 H 0.15 0.65 0.12 -0.55 8.53 8.90 1b4nD1 ASN 417 HA 0.43 0.06 0.57 -0.75 4.76 5.07 1b4nD1 ASN 417 HB2 0.11 -0.01 -0.29 -0.04 2.88 2.64 1b4nD1 ASN 417 HB3 0.16 0.08 -0.02 -0.04 2.79 2.97 1b4nD1 ASN 417 HD21 0.46 0.32 -0.23 -0.04 7.03 7.53 1b4nD1 ASN 417 HD22 0.18 0.22 -0.33 -0.04 7.74 7.78 1b4nD1 CYS 418 H -1.70 0.21 0.05 -0.55 8.50 6.51 1b4nD1 CYS 418 HA -0.14 0.20 0.93 -0.75 4.58 4.81 1b4nD1 CYS 418 HB2 -1.71 0.05 0.08 -0.04 2.97 1.35 1b4nD1 CYS 418 HB3 -0.35 0.13 0.16 -0.04 2.97 2.87 1b4nD1 TYR 419 H -0.31 0.22 -0.25 -0.55 8.29 7.40 1b4nD1 TYR 419 HA -0.31 0.13 0.46 -0.75 4.56 4.08 1b4nD1 TYR 419 HB2 -0.12 -0.06 0.03 -0.04 3.06 2.87 1b4nD1 TYR 419 HB3 -0.06 0.27 0.08 -0.04 2.98 3.22 1b4nD1 TYR 419 HD2 0.09 0.05 -0.03 -0.04 7.15 7.22 1b4nD1 TYR 419 HE2 0.22 0.13 -0.35 -0.04 6.85 6.80 1b4nD1 ILE 420 H -0.21 0.06 -0.29 -0.55 8.25 7.26 1b4nD1 ILE 420 HA -0.18 0.29 0.76 -0.75 4.18 4.29 1b4nD1 ILE 420 HB -0.31 -0.03 0.08 -0.04 1.89 1.59 1b4nD1 ILE 420 HG12 -0.58 -0.03 -0.08 -0.04 1.49 0.76 1b4nD1 ILE 420 HG13 -1.53 -0.02 -0.24 -0.04 1.21 -0.62 1b4nD1 ILE 420 HG23 -0.17 0.01 -0.30 -0.04 0.93 0.43 1b4nD1 ILE 420 HD13 -0.60 0.03 -0.07 -0.04 0.88 0.19 1b4nD1 TYR 421 H -0.19 0.22 -0.46 -0.55 8.29 7.31 1b4nD1 TYR 421 HA -0.05 0.29 0.95 -0.75 4.56 4.99 1b4nD1 TYR 421 HB2 -0.20 -0.04 0.14 -0.04 3.06 2.92 1b4nD1 TYR 421 HB3 -0.11 -0.17 0.05 -0.04 2.98 2.70 1b4nD1 TYR 421 HD2 -0.24 -0.02 0.00 -0.04 7.15 6.86 1b4nD1 TYR 421 HE2 -0.64 0.12 -0.10 -0.04 6.85 6.19 1b4nD1 PRO 422 HA 0.07 0.11 0.43 -0.51 4.44 4.53 1b4nD1 PRO 422 HB2 -0.20 0.09 0.05 -0.04 2.28 2.18 1b4nD1 PRO 422 HB3 -0.19 0.02 0.04 -0.04 2.02 1.84 1b4nD1 PRO 422 HG2 -0.83 0.14 -0.06 -0.04 2.03 1.23 1b4nD1 PRO 422 HG3 -0.58 0.05 -0.09 -0.04 2.03 1.37 1b4nD1 PRO 422 HD2 -0.10 0.11 0.23 -0.04 3.68 3.87 1b4nD1 PRO 422 HD3 -0.18 0.38 -0.27 -0.04 3.65 3.54 1b4nD1 ALA 423 H 0.08 0.19 -0.15 -0.55 8.40 7.97 1b4nD1 ALA 423 HA 0.10 0.16 0.48 -0.75 4.34 4.32 1b4nD1 ALA 423 HB3 0.18 0.03 0.00 -0.04 1.41 1.58 1b4nD1 MET 424 H 0.08 0.18 -0.23 -0.55 8.47 7.95 1b4nD1 MET 424 HA -0.01 0.07 0.54 -0.75 4.52 4.37 1b4nD1 MET 424 HB2 -0.05 -0.06 -0.02 -0.04 2.15 1.97 1b4nD1 MET 424 HB3 0.02 0.17 -0.01 -0.04 2.03 2.17 1b4nD1 MET 424 HG2 0.03 0.05 -0.08 -0.04 2.63 2.58 1b4nD1 MET 424 HG3 0.02 0.04 -0.06 -0.04 2.56 2.52 1b4nD1 MET 424 HE3 -0.14 0.01 0.08 -0.04 2.10 2.02 1b4nD1 ALA 425 H 0.10 0.36 -0.20 -0.55 8.40 8.12 1b4nD1 ALA 425 HA 0.51 0.03 0.41 -0.75 4.34 4.54 1b4nD1 ALA 425 HB3 0.10 0.07 0.06 -0.04 1.41 1.60 1b4nD1 LEU 426 H 0.21 0.30 -0.37 -0.55 8.37 7.96 1b4nD1 LEU 426 HA 0.32 0.13 0.38 -0.75 4.35 4.42 1b4nD1 LEU 426 HB2 0.14 0.08 0.09 -0.04 1.64 1.91 1b4nD1 LEU 426 HB3 0.06 0.05 0.09 -0.04 1.64 1.80 1b4nD1 LEU 426 HG -0.23 0.00 -0.17 -0.04 1.64 1.21 1b4nD1 LEU 426 HD13 -0.26 0.01 -0.07 -0.04 0.93 0.57 1b4nD1 LEU 426 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.74 1b4nD1 ALA 427 H 0.06 0.25 -0.37 -0.55 8.40 7.80 1b4nD1 ALA 427 HA -0.01 0.03 0.34 -0.75 4.34 3.94 1b4nD1 ALA 427 HB3 -0.05 0.01 0.18 -0.04 1.41 1.50 1b4nD1 TYR 428 H 0.14 0.50 -0.17 -0.55 8.29 8.21 1b4nD1 TYR 428 HA 0.19 -0.09 0.41 -0.75 4.56 4.31 1b4nD1 TYR 428 HB2 0.30 0.15 0.14 -0.04 3.06 3.60 1b4nD1 TYR 428 HB3 0.15 0.00 -0.07 -0.04 2.98 3.02 1b4nD1 TYR 428 HD2 0.36 -0.04 -0.02 -0.04 7.15 7.42 1b4nD1 TYR 428 HE2 0.39 -0.04 -0.10 -0.04 6.85 7.06 1b4nD1 GLY 429 H 0.24 0.47 -0.29 -0.55 8.43 8.30 1b4nD1 GLY 429 HA2 0.13 0.03 0.01 -0.51 4.01 3.68 1b4nD1 GLY 429 HA3 0.17 0.16 -0.01 -0.51 4.01 3.82 1b4nD1 THR 430 H 0.02 0.46 -0.24 -0.55 8.28 7.98 1b4nD1 THR 430 HA 0.08 0.21 0.71 -0.75 4.39 4.63 1b4nD1 THR 430 HB -0.23 -0.06 0.03 -0.04 4.32 4.03 1b4nD1 THR 430 HG23 -0.68 0.01 -0.04 -0.04 1.22 0.47 1b4nD1 SER 431 H 0.13 0.33 -0.29 -0.55 8.46 8.09 1b4nD1 SER 431 HA 0.21 -0.15 0.35 -0.75 4.49 4.15 1b4nD1 SER 431 HB2 0.18 0.02 0.16 -0.04 3.95 4.27 1b4nD1 SER 431 HB3 0.21 0.16 -0.03 -0.04 3.93 4.23 1b4nD1 ALA 432 H 0.22 0.00 0.19 -0.55 8.40 8.26 1b4nD1 ALA 432 HA 0.12 0.18 0.38 -0.75 4.34 4.26 1b4nD1 ALA 432 HB3 -0.09 -0.02 0.10 -0.04 1.41 1.36 1b4nD1 ILE 433 H 0.24 -0.05 -0.23 -0.55 8.25 7.65 1b4nD1 ILE 433 HA 0.66 0.38 0.87 -0.75 4.18 5.34 1b4nD1 ILE 433 HB 0.29 -0.06 0.21 -0.04 1.89 2.29 1b4nD1 ILE 433 HG12 0.18 -0.09 -0.00 -0.04 1.49 1.54 1b4nD1 ILE 433 HG13 0.25 0.18 -0.09 -0.04 1.21 1.50 1b4nD1 ILE 433 HG23 0.30 0.03 -0.04 -0.04 0.93 1.18 1b4nD1 ILE 433 HD13 0.20 -0.03 -0.03 -0.04 0.88 0.98 1b4nD1 GLY 434 H 0.18 0.37 -0.31 -0.55 8.43 8.12 1b4nD1 GLY 434 HA2 0.13 0.15 0.23 -0.51 4.01 4.01 1b4nD1 GLY 434 HA3 0.27 0.10 0.85 -0.51 4.01 4.71 1b4nD1 ALA 435 H 0.18 0.30 0.23 -0.55 8.40 8.56 1b4nD1 ALA 435 HA 0.38 0.13 0.42 -0.75 4.34 4.51 1b4nD1 ALA 435 HB3 0.07 0.00 -0.07 -0.04 1.41 1.38 1b4nD1 HIS 436 H 0.54 0.32 0.23 -0.55 8.41 8.96 1b4nD1 HIS 436 HA 0.39 -0.04 0.47 -0.75 4.63 4.70 1b4nD1 HIS 436 HB2 0.19 0.36 -0.39 -0.04 3.26 3.39 1b4nD1 HIS 436 HB3 0.14 -0.08 -0.04 -0.04 3.20 3.18 1b4nD1 HIS 436 HD2 0.12 0.14 0.04 -0.04 6.97 7.22 1b4nD1 HIS 436 HE1 -0.20 -0.01 0.06 -0.04 7.75 7.56 1b4nD1 HIS 437 H 0.60 0.12 0.14 -0.55 8.41 8.73 1b4nD1 HIS 437 HA 0.00 0.26 0.56 -0.75 4.63 4.69 1b4nD1 HIS 437 HB2 0.23 0.02 0.05 -0.04 3.26 3.52 1b4nD1 HIS 437 HB3 0.42 -0.01 0.04 -0.04 3.20 3.60 1b4nD1 HIS 437 HD2 0.01 0.03 -0.17 -0.04 6.97 6.80 1b4nD1 HIS 437 HE1 0.21 -0.01 0.05 -0.04 7.75 7.95 1b4nD1 LYS 438 H 0.07 0.02 -0.22 -0.55 8.42 7.73 1b4nD1 LYS 438 HA -0.22 0.02 0.31 -0.75 4.32 3.67 1b4nD1 LYS 438 HB2 -1.07 -0.06 0.09 -0.04 1.87 0.78 1b4nD1 LYS 438 HB3 -0.57 0.02 0.02 -0.04 1.79 1.22 1b4nD1 LYS 438 HG2 -0.07 0.12 -0.45 -0.04 1.46 1.02 1b4nD1 LYS 438 HG3 -0.16 -0.05 -0.04 -0.04 1.46 1.17 1b4nD1 LYS 438 HD2 -0.15 0.02 -0.06 -0.04 1.69 1.46 1b4nD1 LYS 438 HD3 -0.03 0.09 -0.08 -0.04 1.68 1.61 1b4nD1 LYS 438 HE2 -0.65 -0.08 0.04 -0.04 2.99 2.26 1b4nD1 LYS 438 HE3 -0.10 0.12 -0.00 -0.04 2.99 2.97 1b4nD1 GLU 439 H 0.03 0.15 -0.25 -0.55 8.60 7.97 1b4nD1 GLU 439 HA 0.13 0.11 0.24 -0.75 4.29 4.01 1b4nD1 GLU 439 HB2 0.17 0.06 0.02 -0.04 2.09 2.30 1b4nD1 GLU 439 HB3 0.26 0.02 0.07 -0.04 1.99 2.30 1b4nD1 GLU 439 HG2 0.23 0.04 0.06 -0.04 2.34 2.63 1b4nD1 GLU 439 HG3 0.09 -0.11 -0.07 -0.04 2.34 2.21 1b4nD1 ALA 440 H 0.10 0.18 -0.53 -0.55 8.40 7.60 1b4nD1 ALA 440 HA 0.11 0.08 0.49 -0.75 4.34 4.26 1b4nD1 ALA 440 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 1b4nD1 TRP 441 H 0.25 0.24 -0.05 -0.55 7.97 7.86 1b4nD1 TRP 441 HA -0.11 0.10 0.75 -0.75 4.62 4.60 1b4nD1 TRP 441 HB2 0.02 0.12 0.08 -0.04 3.23 3.41 1b4nD1 TRP 441 HB3 -0.10 0.04 0.19 -0.04 3.23 3.32 1b4nD1 TRP 441 HD1 -0.56 0.02 0.03 -0.04 7.22 6.68 1b4nD1 TRP 441 HE1 -0.72 0.05 -0.02 -0.04 10.20 9.47 1b4nD1 TRP 441 HE3 -0.24 0.05 0.05 -0.04 7.59 7.41 1b4nD1 TRP 441 HZ2 -0.68 0.01 0.02 -0.04 7.44 6.76 1b4nD1 TRP 441 HZ3 -0.31 0.14 -0.01 -0.04 7.13 6.91 1b4nD1 TRP 441 HH2 -0.51 -0.02 0.05 -0.04 7.19 6.66 1b4nD1 VAL 442 H -0.04 0.47 -0.40 -0.55 8.24 7.73 1b4nD1 VAL 442 HA -0.09 0.13 0.42 -0.75 4.13 3.84 1b4nD1 VAL 442 HB -0.05 0.06 -0.11 -0.04 2.12 1.99 1b4nD1 VAL 442 HG13 0.01 0.06 -0.38 -0.04 0.97 0.62 1b4nD1 VAL 442 HG23 0.10 0.01 -0.03 -0.04 0.95 0.98 1b4nD1 ILE 443 H -0.41 0.11 -0.35 -0.55 8.25 7.04 1b4nD1 ILE 443 HA -0.18 0.06 0.28 -0.75 4.18 3.59 1b4nD1 ILE 443 HB -0.30 -0.02 0.02 -0.04 1.89 1.55 1b4nD1 ILE 443 HG12 -0.37 0.05 -0.16 -0.04 1.49 0.97 1b4nD1 ILE 443 HG13 -0.65 0.00 0.04 -0.04 1.21 0.56 1b4nD1 ILE 443 HG23 -0.55 0.01 -0.09 -0.04 0.93 0.26 1b4nD1 ILE 443 HD13 -0.71 0.01 -0.07 -0.04 0.88 0.08 1b4nD1 ALA 444 H -1.00 0.16 -0.21 -0.55 8.40 6.79 1b4nD1 ALA 444 HA 0.02 0.18 0.48 -0.75 4.34 4.27 1b4nD1 ALA 444 HB3 -1.09 0.01 0.09 -0.04 1.41 0.38 1b4nD1 TRP 445 H -0.08 0.08 -0.20 -0.55 7.97 7.23 1b4nD1 TRP 445 HA -0.11 0.08 0.32 -0.75 4.62 4.15 1b4nD1 TRP 445 HB2 -0.14 -0.01 0.05 -0.04 3.23 3.09 1b4nD1 TRP 445 HB3 -0.14 0.04 0.09 -0.04 3.23 3.18 1b4nD1 TRP 445 HD1 -0.05 0.01 -0.02 -0.04 7.22 7.12 1b4nD1 TRP 445 HE1 -0.03 0.00 -0.05 -0.04 10.20 10.09 1b4nD1 TRP 445 HE3 -0.06 0.04 -0.09 -0.04 7.59 7.45 1b4nD1 TRP 445 HZ2 -0.03 -0.00 -0.08 -0.04 7.44 7.29 1b4nD1 TRP 445 HZ3 -0.03 -0.08 -0.03 -0.04 7.13 6.96 1b4nD1 TRP 445 HH2 -0.02 -0.08 -0.20 -0.04 7.19 6.85 1b4nD1 GLU 446 H 0.14 0.47 -0.17 -0.55 8.60 8.49 1b4nD1 GLU 446 HA -0.43 0.01 0.36 -0.75 4.29 3.47 1b4nD1 GLU 446 HB2 0.14 0.08 0.07 -0.04 2.09 2.35 1b4nD1 GLU 446 HB3 0.07 0.09 -0.03 -0.04 1.99 2.08 1b4nD1 GLU 446 HG2 0.11 0.12 0.11 -0.04 2.34 2.63 1b4nD1 GLU 446 HG3 0.15 -0.04 0.05 -0.04 2.34 2.47 1b4nD1 ILE 447 H -0.07 0.27 -0.46 -0.55 8.25 7.44 1b4nD1 ILE 447 HA 0.06 0.12 0.76 -0.75 4.18 4.37 1b4nD1 ILE 447 HB 0.05 0.05 0.24 -0.04 1.89 2.18 1b4nD1 ILE 447 HG12 -0.20 0.00 -0.03 -0.04 1.49 1.22 1b4nD1 ILE 447 HG13 -0.26 0.19 0.05 -0.04 1.21 1.14 1b4nD1 ILE 447 HG23 -0.09 -0.03 -0.09 -0.04 0.93 0.69 1b4nD1 ILE 447 HD13 -0.68 -0.03 -0.04 -0.04 0.88 0.09 1b4nD1 GLY 448 H -0.04 0.70 0.20 -0.55 8.43 8.74 1b4nD1 GLY 448 HA2 -0.09 -0.00 0.31 -0.51 4.01 3.72 1b4nD1 GLY 448 HA3 -0.03 0.20 0.88 -0.51 4.01 4.54 1b4nD1 THR 449 H 0.14 0.14 0.05 -0.55 8.28 8.05 1b4nD1 THR 449 HA 0.08 0.21 0.84 -0.75 4.39 4.77 1b4nD1 THR 449 HB 0.35 -0.06 0.07 -0.04 4.32 4.64 1b4nD1 THR 449 HG23 0.09 0.02 -0.24 -0.04 1.22 1.05 1b4nD1 ALA 450 H 0.03 0.25 0.16 -0.55 8.40 8.30 1b4nD1 ALA 450 HA -0.75 0.18 0.84 -0.75 4.34 3.86 1b4nD1 ALA 450 HB3 -0.14 0.03 -0.03 -0.04 1.41 1.22 1b4nD1 PRO 451 HA -0.15 0.09 0.38 -0.51 4.44 4.25 1b4nD1 PRO 451 HB2 -0.11 0.04 -0.15 -0.04 2.28 2.02 1b4nD1 PRO 451 HB3 -0.04 0.05 -0.41 -0.04 2.02 1.59 1b4nD1 PRO 451 HG2 -0.25 0.01 0.04 -0.04 2.03 1.79 1b4nD1 PRO 451 HG3 -0.96 0.05 0.04 -0.04 2.03 1.11 1b4nD1 PRO 451 HD2 -0.19 0.12 0.17 -0.04 3.68 3.74 1b4nD1 PRO 451 HD3 -2.08 0.19 0.19 -0.04 3.65 1.90 1b4nD1 ILE 452 H -0.05 0.08 -0.39 -0.55 8.25 7.34 1b4nD1 ILE 452 HA 0.33 0.06 0.32 -0.75 4.18 4.13 1b4nD1 ILE 452 HB 0.09 -0.08 0.05 -0.04 1.89 1.91 1b4nD1 ILE 452 HG12 0.10 0.14 0.05 -0.04 1.49 1.74 1b4nD1 ILE 452 HG13 0.23 0.01 0.19 -0.04 1.21 1.61 1b4nD1 ILE 452 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 1b4nD1 ILE 452 HD13 0.30 -0.00 -0.04 -0.04 0.88 1.10 1b4nD1 GLU 453 H 0.02 0.38 -0.58 -0.55 8.60 7.87 1b4nD1 GLU 453 HA -0.03 0.21 0.61 -0.75 4.29 4.33 1b4nD1 GLU 453 HB2 0.04 0.10 0.12 -0.04 2.09 2.32 1b4nD1 GLU 453 HB3 0.01 0.00 0.07 -0.04 1.99 2.04 1b4nD1 GLU 453 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1b4nD1 GLU 453 HG3 0.01 -0.07 -0.17 -0.04 2.34 2.07 1b4nD1 TYR 462 HA -0.04 -0.03 0.25 -0.75 4.56 3.99 1b4nD1 TYR 462 HB2 -0.01 0.02 0.08 -0.04 3.06 3.10 1b4nD1 TYR 462 HB3 0.04 -0.05 0.01 -0.04 2.98 2.94 1b4nD1 TYR 462 HD2 -0.27 0.04 -0.06 -0.04 7.15 6.82 1b4nD1 TYR 462 HE2 -0.34 0.13 -0.03 -0.04 6.85 6.56 1b4nD1 LYS 463 H -0.85 0.24 0.13 -0.55 8.42 7.38 1b4nD1 LYS 463 HA -0.29 0.13 0.83 -0.75 4.32 4.23 1b4nD1 LYS 463 HB2 -0.24 -0.04 0.01 -0.04 1.87 1.57 1b4nD1 LYS 463 HB3 -0.24 0.02 -0.07 -0.04 1.79 1.46 1b4nD1 LYS 463 HG2 -0.11 -0.02 0.08 -0.04 1.46 1.37 1b4nD1 LYS 463 HG3 -0.10 0.16 -0.07 -0.04 1.46 1.41 1b4nD1 LYS 463 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.47 1b4nD1 LYS 463 HD3 -0.08 -0.03 -0.00 -0.04 1.68 1.52 1b4nD1 LYS 463 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1b4nD1 LYS 463 HE3 -0.07 0.05 -0.06 -0.04 2.99 2.87 1b4nD1 ILE 464 H -0.30 0.14 0.14 -0.55 8.25 7.68 1b4nD1 ILE 464 HA -0.39 0.10 0.51 -0.75 4.18 3.65 1b4nD1 ILE 464 HB -0.11 -0.05 0.12 -0.04 1.89 1.82 1b4nD1 ILE 464 HG12 -0.14 0.21 0.12 -0.04 1.49 1.63 1b4nD1 ILE 464 HG13 -0.16 -0.05 0.13 -0.04 1.21 1.08 1b4nD1 ILE 464 HG23 -0.24 0.02 -0.10 -0.04 0.93 0.56 1b4nD1 ILE 464 HD13 -0.10 0.02 0.04 -0.04 0.88 0.80 1b4nD1 SER 465 H -0.29 0.23 0.30 -0.55 8.46 8.15 1b4nD1 SER 465 HA -0.06 0.13 0.80 -0.75 4.49 4.60 1b4nD1 SER 465 HB2 -0.11 0.09 0.03 -0.04 3.95 3.92 1b4nD1 SER 465 HB3 -0.19 0.17 0.04 -0.04 3.93 3.90 1b4nD1 TYR 466 H 0.18 0.20 0.09 -0.55 8.29 8.21 1b4nD1 TYR 466 HA 0.04 0.21 0.88 -0.75 4.56 4.94 1b4nD1 TYR 466 HB2 0.02 -0.00 0.08 -0.04 3.06 3.11 1b4nD1 TYR 466 HB3 0.03 0.09 0.14 -0.04 2.98 3.20 1b4nD1 TYR 466 HD2 0.05 0.04 -0.12 -0.04 7.15 7.08 1b4nD1 TYR 466 HE2 0.12 0.07 -0.07 -0.04 6.85 6.93 1b4nD1 ASP 467 H 0.03 0.08 -0.27 -0.55 8.40 7.70 1b4nD1 ASP 467 HA 0.06 0.13 0.38 -0.75 4.63 4.45 1b4nD1 ASP 467 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 1b4nD1 ASP 467 HB3 0.08 -0.06 0.06 -0.04 2.70 2.73 1b4nD1 PRO 468 HA 0.04 0.12 0.47 -0.51 4.44 4.55 1b4nD1 PRO 468 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1b4nD1 PRO 468 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 1b4nD1 PRO 468 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 1b4nD1 PRO 468 HG3 0.02 0.08 0.08 -0.04 2.03 2.18 1b4nD1 PRO 468 HD2 0.04 0.04 0.24 -0.04 3.68 3.96 1b4nD1 PRO 468 HD3 0.05 0.22 0.20 -0.04 3.65 4.07 1b4nD1 ILE 469 H 0.07 0.09 -0.53 -0.55 8.25 7.32 1b4nD1 ILE 469 HA 0.02 0.11 0.42 -0.75 4.18 3.98 1b4nD1 ILE 469 HB 0.07 0.01 0.04 -0.04 1.89 1.97 1b4nD1 ILE 469 HG12 0.13 0.05 -0.02 -0.04 1.49 1.61 1b4nD1 ILE 469 HG13 0.05 -0.06 0.07 -0.04 1.21 1.24 1b4nD1 ILE 469 HG23 0.26 0.00 -0.20 -0.04 0.93 0.94 1b4nD1 ILE 469 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 1b4nD1 LYS 470 H 0.12 0.67 -0.29 -0.55 8.42 8.36 1b4nD1 LYS 470 HA 0.23 0.05 0.41 -0.75 4.32 4.25 1b4nD1 LYS 470 HB2 0.11 0.16 0.02 -0.04 1.87 2.11 1b4nD1 LYS 470 HB3 0.17 -0.10 -0.03 -0.04 1.79 1.80 1b4nD1 LYS 470 HG2 0.41 -0.02 -0.01 -0.04 1.46 1.80 1b4nD1 LYS 470 HG3 0.15 0.07 0.01 -0.04 1.46 1.65 1b4nD1 LYS 470 HD2 0.01 0.11 -0.03 -0.04 1.69 1.75 1b4nD1 LYS 470 HD3 0.10 -0.16 -0.02 -0.04 1.68 1.56 1b4nD1 LYS 470 HE2 0.10 -0.08 0.05 -0.04 2.99 3.03 1b4nD1 LYS 470 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.96 1b4nD1 ALA 471 H 0.03 0.30 -0.19 -0.55 8.40 8.00 1b4nD1 ALA 471 HA 0.04 0.05 0.42 -0.75 4.34 4.10 1b4nD1 ALA 471 HB3 0.03 0.07 0.04 -0.04 1.41 1.51 1b4nD1 GLN 472 H -0.05 0.19 -0.52 -0.55 8.47 7.54 1b4nD1 GLN 472 HA -0.13 0.12 0.47 -0.75 4.36 4.06 1b4nD1 GLN 472 HB2 -0.08 0.03 0.07 -0.04 2.15 2.14 1b4nD1 GLN 472 HB3 -0.08 0.17 0.15 -0.04 2.02 2.21 1b4nD1 GLN 472 HG2 -0.09 -0.01 -0.02 -0.04 2.40 2.24 1b4nD1 GLN 472 HG3 -0.16 -0.03 -0.19 -0.04 2.39 1.97 1b4nD1 GLN 472 HE21 -0.17 0.05 -0.01 -0.04 6.97 6.81 1b4nD1 GLN 472 HE22 -0.19 -0.05 -0.02 -0.04 7.69 7.40 1b4nD1 LYS 473 H -0.22 0.39 -0.17 -0.55 8.42 7.87 1b4nD1 LYS 473 HA -0.40 0.04 0.44 -0.75 4.32 3.65 1b4nD1 LYS 473 HB2 -0.82 0.11 0.18 -0.04 1.87 1.30 1b4nD1 LYS 473 HB3 -0.76 -0.01 -0.03 -0.04 1.79 0.94 1b4nD1 LYS 473 HG2 -0.88 0.01 0.02 -0.04 1.46 0.57 1b4nD1 LYS 473 HG3 -3.09 0.02 -0.02 -0.04 1.46 -1.67 1b4nD1 LYS 473 HD2 -0.89 -0.05 -0.07 -0.04 1.69 0.64 1b4nD1 LYS 473 HD3 -0.56 -0.06 0.04 -0.04 1.68 1.06 1b4nD1 LYS 473 HE2 -2.20 0.03 -0.03 -0.04 2.99 0.74 1b4nD1 LYS 473 HE3 -0.51 -0.03 -0.04 -0.04 2.99 2.37 1b4nD1 VAL 474 H -0.13 0.48 -0.21 -0.55 8.24 7.82 1b4nD1 VAL 474 HA -0.08 -0.05 0.39 -0.75 4.13 3.63 1b4nD1 VAL 474 HB 0.03 0.11 0.11 -0.04 2.12 2.34 1b4nD1 VAL 474 HG13 0.04 0.01 -0.21 -0.04 0.97 0.76 1b4nD1 VAL 474 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.90 1b4nD1 VAL 475 H -0.09 0.40 -0.34 -0.55 8.24 7.66 1b4nD1 VAL 475 HA -0.15 0.07 0.44 -0.75 4.13 3.74 1b4nD1 VAL 475 HB -0.21 0.08 0.16 -0.04 2.12 2.11 1b4nD1 VAL 475 HG13 -0.29 -0.00 -0.17 -0.04 0.97 0.47 1b4nD1 VAL 475 HG23 -0.43 0.03 -0.00 -0.04 0.95 0.50 1b4nD1 GLU 476 H -0.20 0.48 -0.16 -0.55 8.60 8.16 1b4nD1 GLU 476 HA -0.27 0.05 0.44 -0.75 4.29 3.76 1b4nD1 GLU 476 HB2 -0.24 0.06 0.14 -0.04 2.09 2.01 1b4nD1 GLU 476 HB3 -0.25 -0.08 0.04 -0.04 1.99 1.66 1b4nD1 GLU 476 HG2 -0.31 -0.05 0.02 -0.04 2.34 1.96 1b4nD1 GLU 476 HG3 -0.24 0.36 0.12 -0.04 2.34 2.54 1b4nD1 LEU 477 H -0.12 0.52 -0.22 -0.55 8.37 8.01 1b4nD1 LEU 477 HA 0.10 0.00 0.55 -0.75 4.35 4.25 1b4nD1 LEU 477 HB2 -0.03 0.11 0.19 -0.04 1.64 1.88 1b4nD1 LEU 477 HB3 0.09 -0.08 0.08 -0.04 1.64 1.69 1b4nD1 LEU 477 HG -0.13 0.11 0.02 -0.04 1.64 1.60 1b4nD1 LEU 477 HD13 -0.13 -0.05 -0.19 -0.04 0.93 0.53 1b4nD1 LEU 477 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.97 1b4nD1 GLN 478 H -0.05 0.58 -0.07 -0.55 8.47 8.38 1b4nD1 GLN 478 HA 0.10 0.13 0.52 -0.75 4.36 4.35 1b4nD1 GLN 478 HB2 -0.22 0.12 0.18 -0.04 2.15 2.19 1b4nD1 GLN 478 HB3 -0.46 -0.03 -0.00 -0.04 2.02 1.49 1b4nD1 GLN 478 HG2 0.14 -0.17 -0.09 -0.04 2.40 2.24 1b4nD1 GLN 478 HG3 0.03 0.17 0.03 -0.04 2.39 2.58 1b4nD1 GLN 478 HE21 0.12 0.10 -0.26 -0.04 6.97 6.88 1b4nD1 GLN 478 HE22 0.12 -0.10 -0.15 -0.04 7.69 7.52 1b4nD1 ARG 479 H -0.13 0.44 -0.44 -0.55 8.46 7.78 1b4nD1 ARG 479 HA -0.04 0.06 0.33 -0.75 4.34 3.95 1b4nD1 ARG 479 HB2 -0.12 0.16 0.13 -0.04 1.90 2.03 1b4nD1 ARG 479 HB3 0.07 -0.10 0.02 -0.04 1.80 1.75 1b4nD1 ARG 479 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.58 1b4nD1 ARG 479 HG3 -0.22 0.23 0.06 -0.04 1.67 1.70 1b4nD1 ARG 479 HD2 -0.30 -0.03 -0.04 -0.04 3.22 2.80 1b4nD1 ARG 479 HD3 -0.17 -0.12 0.05 -0.04 3.22 2.93 1b4nD1 LEU 480 H 0.03 0.38 -0.19 -0.55 8.37 8.04 1b4nD1 LEU 480 HA -0.05 0.06 0.97 -0.75 4.35 4.57 1b4nD1 LEU 480 HB2 -0.08 0.05 0.07 -0.04 1.64 1.63 1b4nD1 LEU 480 HB3 -0.29 -0.06 0.10 -0.04 1.64 1.35 1b4nD1 LEU 480 HG -0.04 0.04 -0.01 -0.04 1.64 1.59 1b4nD1 LEU 480 HD13 -0.21 -0.01 0.04 -0.04 0.93 0.72 1b4nD1 LEU 480 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.74 1b4nD1 ARG 481 H 0.18 0.87 0.19 -0.55 8.46 9.14 1b4nD1 ARG 481 HA 0.39 0.02 0.72 -0.75 4.34 4.71 1b4nD1 ARG 481 HB2 0.21 0.36 0.09 -0.04 1.90 2.51 1b4nD1 ARG 481 HB3 0.21 0.12 0.06 -0.04 1.80 2.14 1b4nD1 ARG 481 HG2 0.55 -0.10 0.00 -0.04 1.67 2.08 1b4nD1 ARG 481 HG3 0.56 -0.04 0.03 -0.04 1.67 2.18 1b4nD1 ARG 481 HD2 0.28 -0.05 -0.02 -0.04 3.22 3.39 1b4nD1 ARG 481 HD3 0.26 0.03 -0.04 -0.04 3.22 3.43 1b4nD1 GLY 482 H 0.20 0.50 0.16 -0.55 8.43 8.74 1b4nD1 GLY 482 HA2 0.19 0.05 0.63 -0.51 4.01 4.36 1b4nD1 GLY 482 HA3 0.37 -0.01 0.36 -0.51 4.01 4.22 1b4nD1 GLY 483 H 0.17 -0.04 -0.63 -0.55 8.43 7.39 1b4nD1 GLY 483 HA2 0.17 0.22 0.86 -0.51 4.01 4.76 1b4nD1 GLY 483 HA3 0.16 0.11 0.34 -0.51 4.01 4.11 1b4nD1 LEU 484 H -0.00 0.63 0.24 -0.55 8.37 8.69 1b4nD1 LEU 484 HA -0.17 0.05 0.35 -0.75 4.35 3.82 1b4nD1 LEU 484 HB2 -0.15 0.09 0.23 -0.04 1.64 1.77 1b4nD1 LEU 484 HB3 -0.39 0.07 0.35 -0.04 1.64 1.63 1b4nD1 LEU 484 HG -0.88 -0.02 -0.23 -0.04 1.64 0.46 1b4nD1 LEU 484 HD13 -0.37 -0.01 -0.02 -0.04 0.93 0.50 1b4nD1 LEU 484 HD23 -0.47 -0.01 0.01 -0.04 0.89 0.38 1b4nD1 PHE 485 H -0.07 0.71 0.03 -0.55 8.34 8.45 1b4nD1 PHE 485 HA -0.17 -0.03 0.47 -0.75 4.62 4.14 1b4nD1 PHE 485 HB2 -0.00 0.11 0.14 -0.04 3.15 3.35 1b4nD1 PHE 485 HB3 -0.03 0.18 0.11 -0.04 3.06 3.28 1b4nD1 PHE 485 HD2 -0.14 0.09 -0.12 -0.04 7.28 7.07 1b4nD1 PHE 485 HE2 -1.10 -0.01 -0.06 -0.04 7.38 6.17 1b4nD1 PHE 485 HZ -0.77 -0.02 -0.02 -0.04 7.32 6.48 1b4nD1 GLU 486 H 0.09 0.36 -0.59 -0.55 8.60 7.90 1b4nD1 GLU 486 HA 0.10 0.04 0.55 -0.75 4.29 4.23 1b4nD1 GLU 486 HB2 0.11 0.25 -0.21 -0.04 2.09 2.20 1b4nD1 GLU 486 HB3 0.11 -0.13 0.02 -0.04 1.99 1.95 1b4nD1 GLU 486 HG2 0.13 0.19 -0.13 -0.04 2.34 2.48 1b4nD1 GLU 486 HG3 0.11 0.02 -0.07 -0.04 2.34 2.36 1b4nD1 MET 487 H -0.01 0.38 -0.27 -0.55 8.47 8.02 1b4nD1 MET 487 HA 0.07 0.16 0.60 -0.75 4.52 4.59 1b4nD1 MET 487 HB2 -0.05 0.05 -0.00 -0.04 2.15 2.11 1b4nD1 MET 487 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.93 1b4nD1 MET 487 HG2 0.11 0.13 0.13 -0.04 2.63 2.95 1b4nD1 MET 487 HG3 0.08 -0.09 -0.17 -0.04 2.56 2.34 1b4nD1 MET 487 HE3 0.06 0.06 -0.19 -0.04 2.10 1.98 1b4nD1 LEU 488 H -0.13 0.24 -0.05 -0.55 8.37 7.88 1b4nD1 LEU 488 HA -0.23 0.10 0.35 -0.75 4.35 3.81 1b4nD1 LEU 488 HB2 -0.33 -0.13 0.03 -0.04 1.64 1.17 1b4nD1 LEU 488 HB3 -1.08 -0.01 -0.20 -0.04 1.64 0.32 1b4nD1 LEU 488 HG -0.48 0.26 -0.00 -0.04 1.64 1.38 1b4nD1 LEU 488 HD13 -0.83 -0.03 -0.10 -0.04 0.93 -0.07 1b4nD1 LEU 488 HD23 -0.64 0.00 -0.08 -0.04 0.89 0.14 1b4nD1 THR 489 H 0.10 0.18 0.01 -0.55 8.28 8.03 1b4nD1 THR 489 HA -0.01 -0.09 0.03 -0.75 4.39 3.56 1b4nD1 THR 489 HB 0.08 0.10 -0.53 -0.04 4.32 3.93 1b4nD1 THR 489 HG23 0.12 -0.03 -0.16 -0.04 1.22 1.11 1b4nD1 ALA 490 H 0.13 0.33 0.24 -0.55 8.40 8.56 1b4nD1 ALA 490 HA 0.19 0.07 0.84 -0.75 4.34 4.69 1b4nD1 ALA 490 HB3 0.35 0.05 -0.09 -0.04 1.41 1.67 1b4nD1 CYS 491 H 0.16 0.63 0.30 -0.55 8.50 9.03 1b4nD1 CYS 491 HA 0.01 0.01 0.56 -0.75 4.58 4.40 1b4nD1 CYS 491 HB2 0.08 0.06 0.18 -0.04 2.97 3.24 1b4nD1 CYS 491 HB3 0.06 0.07 0.18 -0.04 2.97 3.23 1b4nD1 ARG 492 H -0.18 0.13 0.23 -0.55 8.46 8.09 1b4nD1 ARG 492 HA -1.28 0.20 0.63 -0.75 4.34 3.14 1b4nD1 ARG 492 HB2 -0.07 -0.02 0.10 -0.04 1.90 1.88 1b4nD1 ARG 492 HB3 -0.45 0.13 0.12 -0.04 1.80 1.55 1b4nD1 ARG 492 HG2 -0.09 -0.00 0.14 -0.04 1.67 1.68 1b4nD1 ARG 492 HG3 -0.13 -0.07 -0.09 -0.04 1.67 1.34 1b4nD1 ARG 492 HD2 0.06 -0.03 -0.00 -0.04 3.22 3.21 1b4nD1 ARG 492 HD3 0.07 0.14 0.05 -0.04 3.22 3.44 1b4nD1 LEU 493 H -0.15 0.06 -0.07 -0.55 8.37 7.67 1b4nD1 LEU 493 HA -0.29 0.01 0.40 -0.75 4.35 3.71 1b4nD1 LEU 493 HB2 -0.14 0.07 0.05 -0.04 1.64 1.57 1b4nD1 LEU 493 HB3 -0.49 0.05 -0.04 -0.04 1.64 1.12 1b4nD1 LEU 493 HG -0.07 -0.04 0.07 -0.04 1.64 1.57 1b4nD1 LEU 493 HD13 0.17 0.01 0.02 -0.04 0.93 1.08 1b4nD1 LEU 493 HD23 -0.22 -0.00 -0.02 -0.04 0.89 0.61 1b4nD1 PRO 494 HA -0.19 0.07 0.41 -0.51 4.44 4.23 1b4nD1 PRO 494 HB2 0.13 0.08 -0.10 -0.04 2.28 2.35 1b4nD1 PRO 494 HB3 0.03 0.06 0.01 -0.04 2.02 2.08 1b4nD1 PRO 494 HG2 0.11 0.22 -0.07 -0.04 2.03 2.24 1b4nD1 PRO 494 HG3 0.03 -0.01 -0.03 -0.04 2.03 1.98 1b4nD1 PRO 494 HD2 -0.07 0.28 -0.50 -0.04 3.68 3.35 1b4nD1 PRO 494 HD3 -0.07 -0.01 -0.06 -0.04 3.65 3.48 1b4nD1 TRP 495 H 0.15 0.24 -0.43 -0.55 7.97 7.38 1b4nD1 TRP 495 HA 0.04 0.08 0.49 -0.75 4.62 4.48 1b4nD1 TRP 495 HB2 0.21 0.06 -0.06 -0.04 3.23 3.40 1b4nD1 TRP 495 HB3 -0.11 0.07 0.11 -0.04 3.23 3.26 1b4nD1 TRP 495 HD1 0.10 0.15 -0.09 -0.04 7.22 7.34 1b4nD1 TRP 495 HE1 0.04 -0.02 -0.07 -0.04 10.20 10.11 1b4nD1 TRP 495 HE3 -0.32 0.07 0.09 -0.04 7.59 7.39 1b4nD1 TRP 495 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.37 1b4nD1 TRP 495 HZ3 0.06 -0.02 -0.04 -0.04 7.13 7.09 1b4nD1 TRP 495 HH2 0.06 -0.01 -0.00 -0.04 7.19 7.20 1b4nD1 VAL 496 H -0.27 0.57 0.13 -0.55 8.24 8.12 1b4nD1 VAL 496 HA -1.10 0.06 0.35 -0.75 4.13 2.69 1b4nD1 VAL 496 HB -0.38 -0.11 0.07 -0.04 2.12 1.66 1b4nD1 VAL 496 HG13 -0.22 -0.01 -0.18 -0.04 0.97 0.52 1b4nD1 VAL 496 HG23 -0.69 0.02 0.00 -0.04 0.95 0.24 1b4nD1 GLU 497 H -0.38 0.59 -0.06 -0.55 8.60 8.20 1b4nD1 GLU 497 HA -0.19 0.10 0.67 -0.75 4.29 4.11 1b4nD1 GLU 497 HB2 -0.87 0.07 0.05 -0.04 2.09 1.30 1b4nD1 GLU 497 HB3 -0.48 0.00 -0.06 -0.04 1.99 1.42 1b4nD1 GLU 497 HG2 -0.47 -0.10 0.01 -0.04 2.34 1.75 1b4nD1 GLU 497 HG3 -1.11 -0.04 -0.03 -0.04 2.34 1.12 1b4nD1 VAL 498 H -0.25 0.29 0.02 -0.55 8.24 7.75 1b4nD1 VAL 498 HA -0.04 0.15 0.88 -0.75 4.13 4.37 1b4nD1 VAL 498 HB 0.03 0.01 0.14 -0.04 2.12 2.26 1b4nD1 VAL 498 HG13 -0.17 -0.02 -0.16 -0.04 0.97 0.57 1b4nD1 VAL 498 HG23 -0.06 -0.01 0.04 -0.04 0.95 0.88 1b4nD1 GLY 499 H -0.07 0.21 -0.27 -0.55 8.43 7.75 1b4nD1 GLY 499 HA2 0.07 0.16 0.29 -0.51 4.01 4.02 1b4nD1 GLY 499 HA3 0.06 0.02 0.43 -0.51 4.01 4.02 1b4nD1 LEU 500 H 0.14 0.38 -0.05 -0.55 8.37 8.28 1b4nD1 LEU 500 HA 0.16 0.06 0.30 -0.75 4.35 4.12 1b4nD1 LEU 500 HB2 0.09 0.04 -0.13 -0.04 1.64 1.61 1b4nD1 LEU 500 HB3 0.27 -0.14 -0.32 -0.04 1.64 1.42 1b4nD1 LEU 500 HG 0.19 0.12 -0.20 -0.04 1.64 1.71 1b4nD1 LEU 500 HD13 -0.19 -0.01 0.04 -0.04 0.93 0.73 1b4nD1 LEU 500 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1b4nD1 SER 501 H 0.34 0.11 0.15 -0.55 8.46 8.50 1b4nD1 SER 501 HA 0.25 0.10 0.45 -0.75 4.49 4.53 1b4nD1 SER 501 HB2 0.17 0.14 0.14 -0.04 3.95 4.36 1b4nD1 SER 501 HB3 0.25 -0.00 0.11 -0.04 3.93 4.25 1b4nD1 LEU 502 H 0.18 0.21 0.19 -0.55 8.37 8.41 1b4nD1 LEU 502 HA 0.44 0.13 0.46 -0.75 4.35 4.62 1b4nD1 LEU 502 HB2 -0.03 -0.01 0.14 -0.04 1.64 1.69 1b4nD1 LEU 502 HB3 0.16 -0.00 0.02 -0.04 1.64 1.78 1b4nD1 LEU 502 HG -0.61 0.08 0.04 -0.04 1.64 1.11 1b4nD1 LEU 502 HD13 -0.56 0.00 0.00 -0.04 0.93 0.34 1b4nD1 LEU 502 HD23 -0.84 0.00 0.02 -0.04 0.89 0.03 1b4nD1 ASP 503 H 0.20 0.07 -0.24 -0.55 8.40 7.87 1b4nD1 ASP 503 HA 0.39 0.08 0.31 -0.75 4.63 4.66 1b4nD1 ASP 503 HB2 0.00 -0.01 0.02 -0.04 2.71 2.68 1b4nD1 ASP 503 HB3 -0.04 0.05 0.00 -0.04 2.70 2.68 1b4nD1 TYR 504 H 0.18 0.31 -0.68 -0.55 8.29 7.54 1b4nD1 TYR 504 HA -0.12 0.08 0.48 -0.75 4.56 4.25 1b4nD1 TYR 504 HB2 -0.41 0.14 0.03 -0.04 3.06 2.79 1b4nD1 TYR 504 HB3 -0.39 0.02 -0.08 -0.04 2.98 2.49 1b4nD1 TYR 504 HD2 -0.08 0.14 0.03 -0.04 7.15 7.20 1b4nD1 TYR 504 HE2 -0.03 -0.03 0.01 -0.04 6.85 6.76 1b4nD1 TYR 505 H 0.01 0.35 -0.09 -0.55 8.29 8.01 1b4nD1 TYR 505 HA 0.17 0.05 0.39 -0.75 4.56 4.41 1b4nD1 TYR 505 HB2 -0.13 0.15 0.14 -0.04 3.06 3.17 1b4nD1 TYR 505 HB3 -0.28 -0.01 -0.01 -0.04 2.98 2.63 1b4nD1 TYR 505 HD2 0.08 0.07 0.07 -0.04 7.15 7.33 1b4nD1 TYR 505 HE2 0.35 0.06 -0.11 -0.04 6.85 7.11 1b4nD1 PRO 506 HA -0.33 0.10 0.49 -0.51 4.44 4.18 1b4nD1 PRO 506 HB2 -0.38 0.04 -0.01 -0.04 2.28 1.88 1b4nD1 PRO 506 HB3 -0.67 0.15 0.05 -0.04 2.02 1.51 1b4nD1 PRO 506 HG2 -0.81 -0.01 0.01 -0.04 2.03 1.18 1b4nD1 PRO 506 HG3 -1.85 0.02 -0.02 -0.04 2.03 0.14 1b4nD1 PRO 506 HD2 -0.08 0.21 -0.32 -0.04 3.68 3.45 1b4nD1 PRO 506 HD3 -0.07 0.29 0.13 -0.04 3.65 3.95 1b4nD1 LYS 507 H -0.12 0.30 -0.34 -0.55 8.42 7.70 1b4nD1 LYS 507 HA -0.10 0.02 0.42 -0.75 4.32 3.90 1b4nD1 LYS 507 HB2 -0.09 0.15 0.12 -0.04 1.87 2.01 1b4nD1 LYS 507 HB3 -0.09 -0.05 0.03 -0.04 1.79 1.64 1b4nD1 LYS 507 HG2 -0.10 -0.09 0.02 -0.04 1.46 1.25 1b4nD1 LYS 507 HG3 -0.11 0.42 0.16 -0.04 1.46 1.89 1b4nD1 LYS 507 HD2 -0.12 -0.01 0.00 -0.04 1.69 1.52 1b4nD1 LYS 507 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.52 1b4nD1 LYS 507 HE2 -0.07 -0.04 -0.00 -0.04 2.99 2.83 1b4nD1 LYS 507 HE3 -0.11 0.07 -0.00 -0.04 2.99 2.91 1b4nD1 LEU 508 H -0.05 0.49 -0.16 -0.55 8.37 8.11 1b4nD1 LEU 508 HA -0.14 0.04 0.49 -0.75 4.35 3.98 1b4nD1 LEU 508 HB2 0.09 0.04 0.12 -0.04 1.64 1.85 1b4nD1 LEU 508 HB3 -0.35 0.01 -0.08 -0.04 1.64 1.17 1b4nD1 LEU 508 HG -0.12 -0.01 -0.04 -0.04 1.64 1.42 1b4nD1 LEU 508 HD13 -0.31 -0.02 -0.15 -0.04 0.93 0.41 1b4nD1 LEU 508 HD23 -0.34 -0.00 0.00 -0.04 0.89 0.51 1b4nD1 LEU 509 H 0.03 0.60 -0.08 -0.55 8.37 8.37 1b4nD1 LEU 509 HA 0.03 0.03 0.35 -0.75 4.35 4.01 1b4nD1 LEU 509 HB2 -0.14 0.13 0.18 -0.04 1.64 1.77 1b4nD1 LEU 509 HB3 -0.14 0.09 0.12 -0.04 1.64 1.67 1b4nD1 LEU 509 HG -0.34 0.01 -0.06 -0.04 1.64 1.21 1b4nD1 LEU 509 HD13 -0.25 -0.00 0.02 -0.04 0.93 0.66 1b4nD1 LEU 509 HD23 -0.79 -0.01 -0.04 -0.04 0.89 0.01 1b4nD1 LYS 510 H -0.07 0.40 -0.29 -0.55 8.42 7.91 1b4nD1 LYS 510 HA -0.01 0.21 0.40 -0.75 4.32 4.16 1b4nD1 LYS 510 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 1b4nD1 LYS 510 HB3 -0.07 0.05 0.06 -0.04 1.79 1.79 1b4nD1 LYS 510 HG2 -0.05 -0.03 -0.34 -0.04 1.46 0.99 1b4nD1 LYS 510 HG3 -0.03 -0.05 -0.42 -0.04 1.46 0.92 1b4nD1 LYS 510 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.50 1b4nD1 LYS 510 HD3 -0.06 -0.00 -0.15 -0.04 1.68 1.43 1b4nD1 LYS 510 HE2 -0.05 -0.06 -0.07 -0.04 2.99 2.77 1b4nD1 LYS 510 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.81 1b4nD1 ALA 511 H -0.10 0.46 -0.20 -0.55 8.40 8.00 1b4nD1 ALA 511 HA -0.12 -0.02 0.38 -0.75 4.34 3.83 1b4nD1 ALA 511 HB3 -0.13 0.03 0.05 -0.04 1.41 1.32 1b4nD1 ILE 512 H -0.16 0.40 -0.42 -0.55 8.25 7.52 1b4nD1 ILE 512 HA -0.20 -0.00 0.61 -0.75 4.18 3.84 1b4nD1 ILE 512 HB -0.20 0.08 0.12 -0.04 1.89 1.84 1b4nD1 ILE 512 HG12 -0.25 -0.01 -0.05 -0.04 1.49 1.15 1b4nD1 ILE 512 HG13 -0.25 -0.08 -0.07 -0.04 1.21 0.78 1b4nD1 ILE 512 HG23 -0.27 0.04 -0.18 -0.04 0.93 0.47 1b4nD1 ILE 512 HD13 -0.40 0.02 -0.18 -0.04 0.88 0.28 1b4nD1 THR 513 H -0.23 0.61 0.13 -0.55 8.28 8.25 1b4nD1 THR 513 HA -0.20 0.19 0.42 -0.75 4.39 4.05 1b4nD1 THR 513 HB -0.70 0.03 0.18 -0.04 4.32 3.79 1b4nD1 THR 513 HG23 -1.09 0.01 0.10 -0.04 1.22 0.20 1b4nD1 GLY 514 H -0.09 0.48 -0.17 -0.55 8.43 8.10 1b4nD1 GLY 514 HA2 -0.05 0.03 0.30 -0.51 4.01 3.78 1b4nD1 GLY 514 HA3 0.05 0.09 0.56 -0.51 4.01 4.21 1b4nD1 VAL 515 H 0.08 0.07 -0.58 -0.55 8.24 7.27 1b4nD1 VAL 515 HA 0.02 0.10 0.71 -0.75 4.13 4.20 1b4nD1 VAL 515 HB 0.32 -0.01 -0.01 -0.04 2.12 2.39 1b4nD1 VAL 515 HG13 -0.23 -0.01 -0.21 -0.04 0.97 0.48 1b4nD1 VAL 515 HG23 0.22 0.04 -0.05 -0.04 0.95 1.11 1b4nD1 THR 516 H -0.07 0.14 0.14 -0.55 8.28 7.95 1b4nD1 THR 516 HA -0.02 0.09 0.58 -0.75 4.39 4.29 1b4nD1 THR 516 HB -0.08 -0.02 0.11 -0.04 4.32 4.29 1b4nD1 THR 516 HG23 -0.07 -0.02 -0.20 -0.04 1.22 0.88 1b4nD1 TYR 517 H 0.03 0.26 0.12 -0.55 8.29 8.15 1b4nD1 TYR 517 HA -0.12 0.14 0.87 -0.75 4.56 4.70 1b4nD1 TYR 517 HB2 -0.21 0.01 0.13 -0.04 3.06 2.95 1b4nD1 TYR 517 HB3 -0.25 -0.00 -0.01 -0.04 2.98 2.67 1b4nD1 TYR 517 HD2 -0.08 0.01 -0.21 -0.04 7.15 6.83 1b4nD1 TYR 517 HE2 0.09 0.07 -0.07 -0.04 6.85 6.91 1b4nD1 THR 518 H -0.11 0.12 0.11 -0.55 8.28 7.85 1b4nD1 THR 518 HA -0.16 0.20 0.64 -0.75 4.39 4.32 1b4nD1 THR 518 HB -0.04 -0.04 0.19 -0.04 4.32 4.39 1b4nD1 THR 518 HG23 -0.06 0.06 -0.01 -0.04 1.22 1.16 1b4nD1 TRP 519 H 0.02 0.20 0.16 -0.55 7.97 7.81 1b4nD1 TRP 519 HA -0.41 0.15 0.45 -0.75 4.62 4.06 1b4nD1 TRP 519 HB2 -0.19 -0.00 0.13 -0.04 3.23 3.13 1b4nD1 TRP 519 HB3 -0.69 0.05 0.01 -0.04 3.23 2.56 1b4nD1 TRP 519 HD1 -0.06 0.01 0.04 -0.04 7.22 7.16 1b4nD1 TRP 519 HE1 -0.05 -0.01 -0.03 -0.04 10.20 10.07 1b4nD1 TRP 519 HE3 -0.44 -0.04 0.03 -0.04 7.59 7.10 1b4nD1 TRP 519 HZ2 -0.03 -0.03 -0.43 -0.04 7.44 6.91 1b4nD1 TRP 519 HZ3 -0.16 0.02 -0.03 -0.04 7.13 6.92 1b4nD1 TRP 519 HH2 -0.17 0.03 -0.01 -0.04 7.19 7.00 1b4nD1 ASP 520 H -0.04 0.05 -0.15 -0.55 8.40 7.72 1b4nD1 ASP 520 HA 0.01 0.13 0.41 -0.75 4.63 4.43 1b4nD1 ASP 520 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 1b4nD1 ASP 520 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.65 1b4nD1 ASP 521 H -0.08 -0.02 -0.31 -0.55 8.40 7.43 1b4nD1 ASP 521 HA -0.03 0.12 0.39 -0.75 4.63 4.35 1b4nD1 ASP 521 HB2 -0.04 0.09 0.16 -0.04 2.71 2.88 1b4nD1 ASP 521 HB3 0.00 0.14 0.02 -0.04 2.70 2.82 1b4nD1 LEU 522 H -0.15 0.33 -0.26 -0.55 8.37 7.74 1b4nD1 LEU 522 HA -0.02 0.10 0.41 -0.75 4.35 4.09 1b4nD1 LEU 522 HB2 -0.21 0.04 0.11 -0.04 1.64 1.53 1b4nD1 LEU 522 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.49 1b4nD1 LEU 522 HG -0.19 0.03 -0.04 -0.04 1.64 1.40 1b4nD1 LEU 522 HD13 -0.83 -0.03 -0.10 -0.04 0.93 -0.06 1b4nD1 LEU 522 HD23 -0.35 0.01 -0.05 -0.04 0.89 0.46 1b4nD1 TYR 523 H -0.19 0.47 -0.15 -0.55 8.29 7.87 1b4nD1 TYR 523 HA 0.02 0.03 0.46 -0.75 4.56 4.31 1b4nD1 TYR 523 HB2 0.03 0.07 0.12 -0.04 3.06 3.24 1b4nD1 TYR 523 HB3 -0.02 -0.00 0.04 -0.04 2.98 2.96 1b4nD1 TYR 523 HD2 0.06 -0.03 -0.06 -0.04 7.15 7.08 1b4nD1 TYR 523 HE2 -0.00 -0.05 -0.06 -0.04 6.85 6.70 1b4nD1 LYS 524 H 0.08 0.49 -0.19 -0.55 8.42 8.24 1b4nD1 LYS 524 HA 0.05 0.05 0.49 -0.75 4.32 4.15 1b4nD1 LYS 524 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 1b4nD1 LYS 524 HB3 0.01 0.12 0.19 -0.04 1.79 2.06 1b4nD1 LYS 524 HG2 -0.02 0.06 -0.16 -0.04 1.46 1.30 1b4nD1 LYS 524 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1b4nD1 LYS 524 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1b4nD1 LYS 524 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.54 1b4nD1 LYS 524 HE2 -0.04 -0.09 -0.01 -0.04 2.99 2.82 1b4nD1 LYS 524 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 1b4nD1 ALA 525 H 0.03 0.47 -0.08 -0.55 8.40 8.28 1b4nD1 ALA 525 HA -0.03 0.12 0.53 -0.75 4.34 4.20 1b4nD1 ALA 525 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1b4nD1 ALA 526 H 0.08 0.47 -0.18 -0.55 8.40 8.23 1b4nD1 ALA 526 HA 0.16 0.02 0.46 -0.75 4.34 4.23 1b4nD1 ALA 526 HB3 0.11 0.01 0.19 -0.04 1.41 1.67 1b4nD1 ASP 527 H 0.08 0.42 -0.25 -0.55 8.40 8.11 1b4nD1 ASP 527 HA 0.10 0.02 0.46 -0.75 4.63 4.45 1b4nD1 ASP 527 HB2 0.05 0.10 0.20 -0.04 2.71 3.01 1b4nD1 ASP 527 HB3 0.05 -0.01 0.02 -0.04 2.70 2.71 1b4nD1 ARG 528 H 0.08 0.50 -0.23 -0.55 8.46 8.25 1b4nD1 ARG 528 HA 0.07 0.00 0.45 -0.75 4.34 4.11 1b4nD1 ARG 528 HB2 -0.02 0.09 0.21 -0.04 1.90 2.13 1b4nD1 ARG 528 HB3 -0.02 0.15 0.30 -0.04 1.80 2.19 1b4nD1 ARG 528 HG2 0.06 -0.10 -0.21 -0.04 1.67 1.38 1b4nD1 ARG 528 HG3 -0.01 0.03 -0.00 -0.04 1.67 1.65 1b4nD1 ARG 528 HD2 -0.54 0.10 0.05 -0.04 3.22 2.79 1b4nD1 ARG 528 HD3 -0.49 -0.08 -0.01 -0.04 3.22 2.60 1b4nD1 VAL 529 H 0.14 0.68 0.03 -0.55 8.24 8.55 1b4nD1 VAL 529 HA 0.22 0.00 0.38 -0.75 4.13 3.98 1b4nD1 VAL 529 HB 0.18 0.09 0.13 -0.04 2.12 2.47 1b4nD1 VAL 529 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1b4nD1 VAL 529 HG23 0.24 0.07 0.12 -0.04 0.95 1.34 1b4nD1 TYR 530 H 0.33 0.38 -0.60 -0.55 8.29 7.84 1b4nD1 TYR 530 HA 0.17 -0.01 0.42 -0.75 4.56 4.38 1b4nD1 TYR 530 HB2 0.13 0.15 0.23 -0.04 3.06 3.53 1b4nD1 TYR 530 HB3 0.28 -0.02 -0.05 -0.04 2.98 3.14 1b4nD1 TYR 530 HD2 0.20 0.18 -0.02 -0.04 7.15 7.47 1b4nD1 TYR 530 HE2 0.15 -0.01 -0.19 -0.04 6.85 6.76 1b4nD1 SER 531 H 0.28 0.62 -0.05 -0.55 8.46 8.76 1b4nD1 SER 531 HA 0.25 0.02 0.53 -0.75 4.49 4.54 1b4nD1 SER 531 HB2 0.17 0.19 0.19 -0.04 3.95 4.45 1b4nD1 SER 531 HB3 0.02 -0.10 -0.04 -0.04 3.93 3.78 1b4nD1 LEU 532 H 0.06 0.65 -0.16 -0.55 8.37 8.37 1b4nD1 LEU 532 HA -0.27 -0.01 0.40 -0.75 4.35 3.71 1b4nD1 LEU 532 HB2 0.06 0.07 0.03 -0.04 1.64 1.76 1b4nD1 LEU 532 HB3 0.02 0.12 0.12 -0.04 1.64 1.85 1b4nD1 LEU 532 HG -0.06 0.01 -0.22 -0.04 1.64 1.33 1b4nD1 LEU 532 HD13 -0.50 -0.02 -0.04 -0.04 0.93 0.34 1b4nD1 LEU 532 HD23 0.11 -0.01 -0.19 -0.04 0.89 0.76 1b4nD1 ILE 533 H -0.04 0.61 -0.07 -0.55 8.25 8.19 1b4nD1 ILE 533 HA -0.02 0.00 0.38 -0.75 4.18 3.80 1b4nD1 ILE 533 HB -0.08 0.10 0.17 -0.04 1.89 2.04 1b4nD1 ILE 533 HG12 -1.22 -0.06 -0.00 -0.04 1.49 0.17 1b4nD1 ILE 533 HG13 -0.43 -0.04 0.07 -0.04 1.21 0.77 1b4nD1 ILE 533 HG23 0.28 -0.03 -0.10 -0.04 0.93 1.04 1b4nD1 ILE 533 HD13 -0.32 0.03 -0.08 -0.04 0.88 0.47 1b4nD1 ARG 534 H 0.03 0.41 -0.25 -0.55 8.46 8.10 1b4nD1 ARG 534 HA -0.06 0.05 0.44 -0.75 4.34 4.02 1b4nD1 ARG 534 HB2 -0.21 0.07 0.16 -0.04 1.90 1.88 1b4nD1 ARG 534 HB3 -0.49 0.06 0.19 -0.04 1.80 1.52 1b4nD1 ARG 534 HG2 -1.47 0.07 0.08 -0.04 1.67 0.31 1b4nD1 ARG 534 HG3 -0.72 -0.09 -0.09 -0.04 1.67 0.73 1b4nD1 ARG 534 HD2 -0.37 0.03 -0.02 -0.04 3.22 2.81 1b4nD1 ARG 534 HD3 -0.56 -0.11 0.13 -0.04 3.22 2.64 1b4nD1 ALA 535 H -0.15 0.64 -0.13 -0.55 8.40 8.22 1b4nD1 ALA 535 HA -0.15 -0.06 0.38 -0.75 4.34 3.76 1b4nD1 ALA 535 HB3 -0.23 0.04 0.12 -0.04 1.41 1.30 1b4nD1 TYR 536 H 0.28 0.52 -0.32 -0.55 8.29 8.22 1b4nD1 TYR 536 HA 0.40 -0.01 0.39 -0.75 4.56 4.58 1b4nD1 TYR 536 HB2 0.34 0.02 0.10 -0.04 3.06 3.48 1b4nD1 TYR 536 HB3 0.16 0.22 0.22 -0.04 2.98 3.53 1b4nD1 TYR 536 HD2 0.06 -0.04 -0.13 -0.04 7.15 6.99 1b4nD1 TYR 536 HE2 -0.12 0.11 -0.28 -0.04 6.85 6.52 1b4nD1 TRP 537 H 0.33 0.47 -0.08 -0.55 7.97 8.15 1b4nD1 TRP 537 HA -0.05 0.00 0.47 -0.75 4.62 4.28 1b4nD1 TRP 537 HB2 -0.66 0.14 0.26 -0.04 3.23 2.93 1b4nD1 TRP 537 HB3 -1.25 -0.02 -0.00 -0.04 3.23 1.91 1b4nD1 TRP 537 HD1 0.07 0.32 -0.01 -0.04 7.22 7.56 1b4nD1 TRP 537 HE1 0.26 0.18 0.19 -0.04 10.20 10.78 1b4nD1 TRP 537 HE3 -0.30 0.02 -0.01 -0.04 7.59 7.27 1b4nD1 TRP 537 HZ2 0.22 0.07 -0.02 -0.04 7.44 7.67 1b4nD1 TRP 537 HZ3 0.26 0.10 0.00 -0.04 7.13 7.46 1b4nD1 TRP 537 HH2 0.23 0.04 -0.03 -0.04 7.19 7.39 1b4nD1 VAL 538 H -0.37 0.58 -0.05 -0.55 8.24 7.84 1b4nD1 VAL 538 HA -0.33 0.05 0.28 -0.75 4.13 3.37 1b4nD1 VAL 538 HB -0.22 0.08 0.11 -0.04 2.12 2.05 1b4nD1 VAL 538 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.65 1b4nD1 VAL 538 HG23 -0.79 0.02 -0.07 -0.04 0.95 0.06 1b4nD1 ARG 539 H -0.05 0.72 -0.05 -0.55 8.46 8.53 1b4nD1 ARG 539 HA -0.06 -0.01 0.43 -0.75 4.34 3.95 1b4nD1 ARG 539 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 1b4nD1 ARG 539 HB3 -0.23 0.08 0.18 -0.04 1.80 1.78 1b4nD1 ARG 539 HG2 -0.19 -0.02 0.00 -0.04 1.67 1.42 1b4nD1 ARG 539 HG3 -0.24 -0.02 -0.03 -0.04 1.67 1.34 1b4nD1 ARG 539 HD2 -0.53 0.07 -0.01 -0.04 3.22 2.71 1b4nD1 ARG 539 HD3 -0.38 -0.08 -0.05 -0.04 3.22 2.67 1b4nD1 GLU 540 H -0.24 0.68 -0.02 -0.55 8.60 8.48 1b4nD1 GLU 540 HA -0.18 -0.02 0.52 -0.75 4.29 3.85 1b4nD1 GLU 540 HB2 -0.18 0.09 0.20 -0.04 2.09 2.16 1b4nD1 GLU 540 HB3 -0.17 0.04 0.18 -0.04 1.99 2.00 1b4nD1 GLU 540 HG2 -1.09 0.16 0.18 -0.04 2.34 1.56 1b4nD1 GLU 540 HG3 -0.93 -0.05 0.06 -0.04 2.34 1.37 1b4nD1 PHE 541 H 0.24 0.43 -0.32 -0.55 8.34 8.14 1b4nD1 PHE 541 HA 0.08 0.09 0.70 -0.75 4.62 4.74 1b4nD1 PHE 541 HB2 0.25 0.15 0.15 -0.04 3.15 3.65 1b4nD1 PHE 541 HB3 0.32 0.04 0.19 -0.04 3.06 3.57 1b4nD1 PHE 541 HD2 0.26 0.03 0.00 -0.04 7.28 7.54 1b4nD1 PHE 541 HE2 0.19 -0.06 -0.15 -0.04 7.38 7.31 1b4nD1 PHE 541 HZ 0.47 0.12 0.05 -0.04 7.32 7.91 1b4nD1 ASN 542 H 0.05 0.33 -0.66 -0.55 8.53 7.71 1b4nD1 ASN 542 HA 0.00 0.16 0.38 -0.75 4.76 4.55 1b4nD1 ASN 542 HB2 -0.01 0.03 -0.12 -0.04 2.88 2.74 1b4nD1 ASN 542 HB3 0.03 0.04 0.13 -0.04 2.79 2.94 1b4nD1 ASN 542 HD21 -0.00 -0.05 0.10 -0.04 7.03 7.04 1b4nD1 ASN 542 HD22 0.01 -0.03 0.14 -0.04 7.74 7.82 1b4nD1 GLY 543 H 0.11 0.65 -0.13 -0.55 8.43 8.51 1b4nD1 GLY 543 HA2 0.08 -0.10 0.16 -0.51 4.01 3.64 1b4nD1 GLY 543 HA3 0.07 0.29 0.50 -0.51 4.01 4.36 1b4nD1 LYS 544 H 0.20 0.47 -0.53 -0.55 8.42 8.02 1b4nD1 LYS 544 HA 0.17 -0.05 0.52 -0.75 4.32 4.21 1b4nD1 LYS 544 HB2 0.18 0.33 0.19 -0.04 1.87 2.53 1b4nD1 LYS 544 HB3 0.27 -0.07 0.11 -0.04 1.79 2.06 1b4nD1 LYS 544 HG2 0.10 -0.03 0.04 -0.04 1.46 1.53 1b4nD1 LYS 544 HG3 0.08 0.02 0.04 -0.04 1.46 1.56 1b4nD1 LYS 544 HD2 0.13 -0.01 -0.06 -0.04 1.69 1.71 1b4nD1 LYS 544 HD3 0.07 -0.07 -0.01 -0.04 1.68 1.62 1b4nD1 LYS 544 HE2 0.05 0.07 0.02 -0.04 2.99 3.09 1b4nD1 LYS 544 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 1b4nD1 TRP 545 H 0.24 0.24 0.21 -0.55 7.97 8.11 1b4nD1 TRP 545 HA 0.08 -0.02 0.52 -0.75 4.62 4.45 1b4nD1 TRP 545 HB2 0.07 0.17 -0.66 -0.04 3.23 2.77 1b4nD1 TRP 545 HB3 0.02 -0.03 -0.20 -0.04 3.23 2.98 1b4nD1 TRP 545 HD1 -0.04 -0.03 -0.36 -0.04 7.22 6.75 1b4nD1 TRP 545 HE1 -0.05 -0.01 -0.10 -0.04 10.20 10.01 1b4nD1 TRP 545 HE3 -0.20 0.22 0.02 -0.04 7.59 7.59 1b4nD1 TRP 545 HZ2 -0.29 0.02 -0.05 -0.04 7.44 7.09 1b4nD1 TRP 545 HZ3 -1.02 0.06 -0.02 -0.04 7.13 6.10 1b4nD1 TRP 545 HH2 -0.90 0.02 -0.01 -0.04 7.19 6.26 1b4nD1 ASP 546 H -0.50 0.19 0.18 -0.55 8.40 7.72 1b4nD1 ASP 546 HA 0.06 0.18 0.73 -0.75 4.63 4.84 1b4nD1 ASP 546 HB2 -0.01 -0.13 0.26 -0.04 2.71 2.79 1b4nD1 ASP 546 HB3 0.01 0.15 -0.04 -0.04 2.70 2.77 1b4nD1 ARG 547 H 0.04 0.17 0.21 -0.55 8.46 8.33 1b4nD1 ARG 547 HA 0.26 0.17 0.23 -0.75 4.34 4.24 1b4nD1 ARG 547 HB2 0.39 -0.01 -0.01 -0.04 1.90 2.23 1b4nD1 ARG 547 HB3 0.25 0.24 0.08 -0.04 1.80 2.34 1b4nD1 ARG 547 HG2 0.03 -0.10 0.10 -0.04 1.67 1.66 1b4nD1 ARG 547 HG3 0.07 0.01 -0.21 -0.04 1.67 1.50 1b4nD1 ARG 547 HD2 0.13 0.11 0.09 -0.04 3.22 3.50 1b4nD1 ARG 547 HD3 0.08 -0.04 0.01 -0.04 3.22 3.23 1b4nD1 LYS 548 H -0.12 0.07 -0.24 -0.55 8.42 7.58 1b4nD1 LYS 548 HA -0.26 0.08 0.32 -0.75 4.32 3.70 1b4nD1 LYS 548 HB2 -0.18 0.01 -0.02 -0.04 1.87 1.63 1b4nD1 LYS 548 HB3 -0.21 0.05 0.05 -0.04 1.79 1.64 1b4nD1 LYS 548 HG2 -0.22 -0.05 0.02 -0.04 1.46 1.16 1b4nD1 LYS 548 HG3 -0.26 0.03 0.00 -0.04 1.46 1.19 1b4nD1 LYS 548 HD2 -1.18 0.06 -0.01 -0.04 1.69 0.51 1b4nD1 LYS 548 HD3 -0.70 -0.04 -0.09 -0.04 1.68 0.80 1b4nD1 LYS 548 HE2 -0.55 0.03 -0.01 -0.04 2.99 2.43 1b4nD1 LYS 548 HE3 -0.94 -0.02 -0.03 -0.04 2.99 1.95 1b4nD1 MET 549 H -0.30 0.35 -0.53 -0.55 8.47 7.44 1b4nD1 MET 549 HA -0.30 0.03 0.55 -0.75 4.52 4.04 1b4nD1 MET 549 HB2 -0.93 0.14 0.08 -0.04 2.15 1.40 1b4nD1 MET 549 HB3 -1.06 0.04 0.05 -0.04 2.03 1.02 1b4nD1 MET 549 HG2 -1.13 -0.19 0.10 -0.04 2.63 1.36 1b4nD1 MET 549 HG3 -3.39 0.09 0.07 -0.04 2.56 -0.71 1b4nD1 MET 549 HE3 -0.33 0.02 0.06 -0.04 2.10 1.81 1b4nD1 ASP 550 H 0.08 0.35 -0.20 -0.55 8.40 8.08 1b4nD1 ASP 550 HA 0.10 0.61 0.70 -0.75 4.63 5.29 1b4nD1 ASP 550 HB2 0.28 0.03 0.06 -0.04 2.71 3.04 1b4nD1 ASP 550 HB3 0.13 -0.12 -0.02 -0.04 2.70 2.65 1b4nD1 TYR 551 H 0.22 0.28 -0.56 -0.55 8.29 7.67 1b4nD1 TYR 551 HA 0.19 0.11 0.78 -0.75 4.56 4.88 1b4nD1 TYR 551 HB2 0.01 0.15 0.08 -0.04 3.06 3.26 1b4nD1 TYR 551 HB3 0.00 0.10 -0.07 -0.04 2.98 2.96 1b4nD1 TYR 551 HD2 -0.00 0.09 -0.20 -0.04 7.15 7.00 1b4nD1 TYR 551 HE2 -0.06 -0.05 -0.09 -0.04 6.85 6.62 1b4nD1 PRO 552 HA -0.06 0.11 0.45 -0.51 4.44 4.43 1b4nD1 PRO 552 HB2 0.15 0.01 0.02 -0.04 2.28 2.41 1b4nD1 PRO 552 HB3 0.24 0.08 0.10 -0.04 2.02 2.40 1b4nD1 PRO 552 HG2 -0.03 0.02 -0.09 -0.04 2.03 1.90 1b4nD1 PRO 552 HG3 -0.34 -0.05 -0.07 -0.04 2.03 1.52 1b4nD1 PRO 552 HD2 -0.53 0.03 0.12 -0.04 3.68 3.26 1b4nD1 PRO 552 HD3 -0.55 0.19 0.11 -0.04 3.65 3.36 1b4nD1 PRO 553 HA -0.40 0.14 0.50 -0.51 4.44 4.17 1b4nD1 PRO 553 HB2 -1.14 -0.11 0.02 -0.04 2.28 1.01 1b4nD1 PRO 553 HB3 -0.70 0.10 0.16 -0.04 2.02 1.53 1b4nD1 PRO 553 HG2 -1.92 -0.02 0.04 -0.04 2.03 0.10 1b4nD1 PRO 553 HG3 -0.84 -0.02 0.05 -0.04 2.03 1.18 1b4nD1 PRO 553 HD2 -1.06 0.03 0.16 -0.04 3.68 2.78 1b4nD1 PRO 553 HD3 -0.48 0.21 0.10 -0.04 3.65 3.43 1b4nD1 LYS 554 H -0.18 0.22 0.20 -0.55 8.42 8.11 1b4nD1 LYS 554 HA 0.29 0.09 0.36 -0.75 4.32 4.31 1b4nD1 LYS 554 HB2 0.11 0.04 0.14 -0.04 1.87 2.12 1b4nD1 LYS 554 HB3 -0.02 0.10 0.10 -0.04 1.79 1.93 1b4nD1 LYS 554 HG2 0.14 -0.09 0.17 -0.04 1.46 1.63 1b4nD1 LYS 554 HG3 0.10 0.00 0.04 -0.04 1.46 1.55 1b4nD1 LYS 554 HD2 0.08 0.07 -0.08 -0.04 1.69 1.72 1b4nD1 LYS 554 HD3 0.09 -0.01 -0.13 -0.04 1.68 1.58 1b4nD1 LYS 554 HE2 0.08 0.00 -0.02 -0.04 2.99 3.02 1b4nD1 LYS 554 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 1b4nD1 ARG 555 H -0.24 0.08 -0.45 -0.55 8.46 7.29 1b4nD1 ARG 555 HA 0.08 0.09 0.52 -0.75 4.34 4.28 1b4nD1 ARG 555 HB2 0.05 0.15 0.07 -0.04 1.90 2.13 1b4nD1 ARG 555 HB3 -0.21 -0.08 0.00 -0.04 1.80 1.47 1b4nD1 ARG 555 HG2 -0.06 -0.07 -0.34 -0.04 1.67 1.16 1b4nD1 ARG 555 HG3 0.30 -0.02 -0.22 -0.04 1.67 1.69 1b4nD1 ARG 555 HD2 0.11 -0.03 -0.14 -0.04 3.22 3.11 1b4nD1 ARG 555 HD3 0.36 0.16 -0.20 -0.04 3.22 3.50 1b4nD1 TRP 556 H -0.20 0.41 -0.19 -0.55 7.97 7.44 1b4nD1 TRP 556 HA -0.25 0.15 0.45 -0.75 4.62 4.22 1b4nD1 TRP 556 HB2 -0.49 0.15 -0.03 -0.04 3.23 2.81 1b4nD1 TRP 556 HB3 -0.41 0.01 0.03 -0.04 3.23 2.82 1b4nD1 TRP 556 HD1 -1.14 0.16 -0.26 -0.04 7.22 5.93 1b4nD1 TRP 556 HE1 -0.25 0.06 -0.09 -0.04 10.20 9.88 1b4nD1 TRP 556 HE3 -0.24 0.07 -0.05 -0.04 7.59 7.33 1b4nD1 TRP 556 HZ2 -0.12 0.09 0.03 -0.04 7.44 7.40 1b4nD1 TRP 556 HZ3 0.06 0.01 0.04 -0.04 7.13 7.21 1b4nD1 TRP 556 HH2 -0.27 0.00 -0.00 -0.04 7.19 6.88 1b4nD1 PHE 557 H 0.21 0.15 -0.65 -0.55 8.34 7.50 1b4nD1 PHE 557 HA 0.14 0.22 0.96 -0.75 4.62 5.19 1b4nD1 PHE 557 HB2 0.06 0.12 0.08 -0.04 3.15 3.37 1b4nD1 PHE 557 HB3 0.06 -0.08 0.00 -0.04 3.06 3.00 1b4nD1 PHE 557 HD2 0.09 0.05 -0.23 -0.04 7.28 7.15 1b4nD1 PHE 557 HE2 -0.01 0.07 -0.36 -0.04 7.38 7.05 1b4nD1 PHE 557 HZ -0.71 -0.01 -0.11 -0.04 7.32 6.44 1b4nD1 THR 558 H 0.18 0.26 0.13 -0.55 8.28 8.31 1b4nD1 THR 558 HA -0.02 0.14 0.76 -0.75 4.39 4.51 1b4nD1 THR 558 HB 0.06 -0.04 0.16 -0.04 4.32 4.46 1b4nD1 THR 558 HG23 0.10 0.01 0.04 -0.04 1.22 1.33 1b4nD1 GLU 559 H 0.19 0.32 -0.17 -0.55 8.60 8.39 1b4nD1 GLU 559 HA 0.08 0.11 0.80 -0.75 4.29 4.53 1b4nD1 GLU 559 HB2 0.42 0.12 -0.01 -0.04 2.09 2.59 1b4nD1 GLU 559 HB3 0.15 0.01 0.10 -0.04 1.99 2.21 1b4nD1 GLU 559 HG2 0.11 0.10 -0.23 -0.04 2.34 2.28 1b4nD1 GLU 559 HG3 0.16 -0.10 -0.16 -0.04 2.34 2.20 1b4nD1 GLY 560 H -0.02 0.14 0.09 -0.55 8.43 8.09 1b4nD1 GLY 560 HA2 -0.17 0.26 0.68 -0.51 4.01 4.27 1b4nD1 GLY 560 HA3 -0.04 0.07 -0.17 -0.51 4.01 3.36 1b4nD1 LEU 561 H -0.32 0.39 0.14 -0.55 8.37 8.04 1b4nD1 LEU 561 HA -0.41 0.06 0.47 -0.75 4.35 3.71 1b4nD1 LEU 561 HB2 -0.18 0.16 0.07 -0.04 1.64 1.65 1b4nD1 LEU 561 HB3 -0.14 -0.09 0.07 -0.04 1.64 1.44 1b4nD1 LEU 561 HG -0.16 0.04 0.05 -0.04 1.64 1.54 1b4nD1 LEU 561 HD13 -0.09 0.04 -0.02 -0.04 0.93 0.82 1b4nD1 LEU 561 HD23 0.11 0.04 0.08 -0.04 0.89 1.07 1b4nD1 LYS 562 H -0.07 0.03 0.30 -0.55 8.42 8.13 1b4nD1 LYS 562 HA -0.07 0.23 0.83 -0.75 4.32 4.56 1b4nD1 LYS 562 HB2 0.00 -0.10 0.06 -0.04 1.87 1.79 1b4nD1 LYS 562 HB3 -0.02 -0.00 0.17 -0.04 1.79 1.90 1b4nD1 LYS 562 HG2 -0.02 0.08 0.25 -0.04 1.46 1.72 1b4nD1 LYS 562 HG3 0.01 -0.06 -0.00 -0.04 1.46 1.36 1b4nD1 LYS 562 HD2 -0.03 -0.10 0.00 -0.04 1.69 1.52 1b4nD1 LYS 562 HD3 -0.11 0.32 -0.14 -0.04 1.68 1.71 1b4nD1 LYS 562 HE2 0.03 -0.09 0.07 -0.04 2.99 2.96 1b4nD1 LYS 562 HE3 0.02 -0.10 0.05 -0.04 2.99 2.91 1b4nD1 SER 563 H -0.09 0.11 -0.02 -0.55 8.46 7.92 1b4nD1 SER 563 HA -0.10 0.18 0.53 -0.75 4.49 4.34 1b4nD1 SER 563 HB2 -0.10 -0.04 0.09 -0.04 3.95 3.86 1b4nD1 SER 563 HB3 -0.02 0.16 -0.23 -0.04 3.93 3.80 1b4nD1 GLY 564 H -0.17 0.14 0.11 -0.55 8.43 7.96 1b4nD1 GLY 564 HA2 -0.22 0.07 0.35 -0.51 4.01 3.70 1b4nD1 GLY 564 HA3 -0.74 0.16 0.68 -0.51 4.01 3.61 1b4nD1 PRO 565 HA -0.21 0.09 0.44 -0.51 4.44 4.25 1b4nD1 PRO 565 HB2 -0.37 0.10 0.02 -0.04 2.28 1.99 1b4nD1 PRO 565 HB3 -0.17 0.01 0.13 -0.04 2.02 1.95 1b4nD1 PRO 565 HG2 -0.19 0.08 0.06 -0.04 2.03 1.94 1b4nD1 PRO 565 HG3 -0.05 0.07 0.08 -0.04 2.03 2.10 1b4nD1 PRO 565 HD2 -0.37 0.11 0.23 -0.04 3.68 3.61 1b4nD1 PRO 565 HD3 -0.10 0.11 0.17 -0.04 3.65 3.80 1b4nD1 HIS 566 H -0.40 0.05 -0.48 -0.55 8.41 7.04 1b4nD1 HIS 566 HA -0.16 0.23 0.73 -0.75 4.63 4.68 1b4nD1 HIS 566 HB2 -0.36 -0.02 -0.01 -0.04 3.26 2.84 1b4nD1 HIS 566 HB3 -0.18 -0.03 0.12 -0.04 3.20 3.07 1b4nD1 HIS 566 HD2 -0.04 -0.03 -0.06 -0.04 6.97 6.79 1b4nD1 HIS 566 HE1 -0.01 0.16 0.02 -0.04 7.75 7.87 1b4nD1 LYS 567 H -0.19 0.45 -0.55 -0.55 8.42 7.57 1b4nD1 LYS 567 HA -0.15 -0.08 0.12 -0.75 4.32 3.46 1b4nD1 LYS 567 HB2 -0.14 -0.20 -0.26 -0.04 1.87 1.23 1b4nD1 LYS 567 HB3 -0.12 0.05 -0.04 -0.04 1.79 1.64 1b4nD1 LYS 567 HG2 -0.07 -0.03 -0.28 -0.04 1.46 1.04 1b4nD1 LYS 567 HG3 -0.08 0.13 -0.24 -0.04 1.46 1.23 1b4nD1 LYS 567 HD2 -0.07 0.26 -0.51 -0.04 1.69 1.33 1b4nD1 LYS 567 HD3 -0.08 -0.14 -0.12 -0.04 1.68 1.30 1b4nD1 LYS 567 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 1b4nD1 LYS 567 HE3 -0.05 -0.07 -0.05 -0.04 2.99 2.79 1b4nD1 GLY 568 H -0.11 0.68 0.15 -0.55 8.43 8.61 1b4nD1 GLY 568 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 1b4nD1 GLY 568 HA3 -0.03 0.09 0.55 -0.51 4.01 4.10 1b4nD1 GLU 569 H -0.08 0.39 -0.40 -0.55 8.60 7.97 1b4nD1 GLU 569 HA -0.16 0.05 0.49 -0.75 4.29 3.92 1b4nD1 GLU 569 HB2 -0.06 0.10 0.11 -0.04 2.09 2.20 1b4nD1 GLU 569 HB3 -0.09 0.00 -0.01 -0.04 1.99 1.85 1b4nD1 GLU 569 HG2 -0.07 -0.04 -0.02 -0.04 2.34 2.18 1b4nD1 GLU 569 HG3 -0.04 0.10 -0.17 -0.04 2.34 2.18 1b4nD1 HIS 570 H -0.44 0.13 0.20 -0.55 8.41 7.75 1b4nD1 HIS 570 HA 0.11 0.12 0.82 -0.75 4.63 4.93 1b4nD1 HIS 570 HB2 0.18 0.13 0.22 -0.04 3.26 3.75 1b4nD1 HIS 570 HB3 0.14 0.15 -0.19 -0.04 3.20 3.25 1b4nD1 HIS 570 HD2 0.05 0.11 -0.20 -0.04 6.97 6.89 1b4nD1 HIS 570 HE1 0.12 -0.18 -0.03 -0.04 7.75 7.61 1b4nD1 LEU 571 H 0.21 0.69 0.43 -0.55 8.37 9.16 1b4nD1 LEU 571 HA 0.23 0.03 0.71 -0.75 4.35 4.57 1b4nD1 LEU 571 HB2 -0.60 0.10 -0.03 -0.04 1.64 1.07 1b4nD1 LEU 571 HB3 0.06 -0.13 -0.08 -0.04 1.64 1.45 1b4nD1 LEU 571 HG -0.15 0.19 0.02 -0.04 1.64 1.66 1b4nD1 LEU 571 HD13 -0.29 -0.03 -0.10 -0.04 0.93 0.47 1b4nD1 LEU 571 HD23 0.02 -0.05 -0.25 -0.04 0.89 0.58 1b4nD1 ASP 572 H 0.45 0.12 0.13 -0.55 8.40 8.54 1b4nD1 ASP 572 HA 0.31 0.22 0.81 -0.75 4.63 5.22 1b4nD1 ASP 572 HB2 0.06 0.15 0.08 -0.04 2.71 2.96 1b4nD1 ASP 572 HB3 -0.26 -0.16 0.15 -0.04 2.70 2.39 1b4nD1 GLU 573 H 0.25 0.30 0.15 -0.55 8.60 8.75 1b4nD1 GLU 573 HA -0.09 0.13 0.34 -0.75 4.29 3.92 1b4nD1 GLU 573 HB2 -0.25 0.11 0.09 -0.04 2.09 2.01 1b4nD1 GLU 573 HB3 0.03 -0.01 0.18 -0.04 1.99 2.14 1b4nD1 GLU 573 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.22 1b4nD1 GLU 573 HG3 0.05 -0.04 -0.45 -0.04 2.34 1.86 1b4nD1 LYS 574 H 0.05 0.13 -0.07 -0.55 8.42 7.97 1b4nD1 LYS 574 HA 0.05 0.12 0.43 -0.75 4.32 4.16 1b4nD1 LYS 574 HB2 0.00 -0.04 0.10 -0.04 1.87 1.90 1b4nD1 LYS 574 HB3 -0.00 0.05 -0.05 -0.04 1.79 1.74 1b4nD1 LYS 574 HG2 0.02 0.05 0.02 -0.04 1.46 1.50 1b4nD1 LYS 574 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1b4nD1 LYS 574 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1b4nD1 LYS 574 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 1b4nD1 LYS 574 HE2 0.02 0.02 0.01 -0.04 2.99 3.01 1b4nD1 LYS 574 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1b4nD1 LYS 575 H -0.11 0.08 -0.17 -0.55 8.42 7.66 1b4nD1 LYS 575 HA -0.16 0.07 0.39 -0.75 4.32 3.86 1b4nD1 LYS 575 HB2 -1.18 0.05 0.06 -0.04 1.87 0.76 1b4nD1 LYS 575 HB3 -0.96 0.00 0.05 -0.04 1.79 0.85 1b4nD1 LYS 575 HG2 -0.18 -0.05 0.02 -0.04 1.46 1.21 1b4nD1 LYS 575 HG3 -0.29 0.02 0.05 -0.04 1.46 1.19 1b4nD1 LYS 575 HD2 -0.23 -0.02 0.02 -0.04 1.69 1.41 1b4nD1 LYS 575 HD3 -0.10 0.02 0.00 -0.04 1.68 1.56 1b4nD1 LYS 575 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 1b4nD1 LYS 575 HE3 -0.11 0.02 0.01 -0.04 2.99 2.86 1b4nD1 TYR 576 H 0.11 0.52 -0.36 -0.55 8.29 8.01 1b4nD1 TYR 576 HA 0.20 0.01 0.48 -0.75 4.56 4.50 1b4nD1 TYR 576 HB2 0.36 -0.02 0.04 -0.04 3.06 3.41 1b4nD1 TYR 576 HB3 0.12 0.15 0.14 -0.04 2.98 3.36 1b4nD1 TYR 576 HD2 -0.26 -0.01 -0.08 -0.04 7.15 6.76 1b4nD1 TYR 576 HE2 -0.41 0.00 -0.12 -0.04 6.85 6.28 1b4nD1 ASP 577 H 0.12 0.61 0.01 -0.55 8.40 8.59 1b4nD1 ASP 577 HA 0.00 0.03 0.36 -0.75 4.63 4.27 1b4nD1 ASP 577 HB2 0.19 0.12 0.19 -0.04 2.71 3.17 1b4nD1 ASP 577 HB3 0.07 0.08 0.13 -0.04 2.70 2.93 1b4nD1 GLU 578 H -0.03 0.39 -0.47 -0.55 8.60 7.94 1b4nD1 GLU 578 HA -0.01 0.02 0.52 -0.75 4.29 4.07 1b4nD1 GLU 578 HB2 -0.03 0.15 0.11 -0.04 2.09 2.28 1b4nD1 GLU 578 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1b4nD1 GLU 578 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1b4nD1 GLU 578 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 1b4nD1 LEU 579 H -0.11 0.45 -0.10 -0.55 8.37 8.07 1b4nD1 LEU 579 HA -0.03 0.01 0.55 -0.75 4.35 4.12 1b4nD1 LEU 579 HB2 0.08 0.08 0.18 -0.04 1.64 1.94 1b4nD1 LEU 579 HB3 -0.23 0.14 0.16 -0.04 1.64 1.67 1b4nD1 LEU 579 HG -0.05 -0.03 -0.06 -0.04 1.64 1.45 1b4nD1 LEU 579 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.89 1b4nD1 LEU 579 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.85 1b4nD1 LEU 580 H -0.33 0.47 -0.29 -0.55 8.37 7.68 1b4nD1 LEU 580 HA -0.35 0.06 0.47 -0.75 4.35 3.77 1b4nD1 LEU 580 HB2 -0.57 0.05 0.03 -0.04 1.64 1.11 1b4nD1 LEU 580 HB3 -0.17 0.15 0.15 -0.04 1.64 1.73 1b4nD1 LEU 580 HG -0.49 -0.07 -0.18 -0.04 1.64 0.86 1b4nD1 LEU 580 HD13 -0.36 -0.01 0.02 -0.04 0.93 0.54 1b4nD1 LEU 580 HD23 0.21 0.03 -0.10 -0.04 0.89 0.99 1b4nD1 SER 581 H -0.07 0.52 0.01 -0.55 8.46 8.37 1b4nD1 SER 581 HA 0.19 0.02 0.35 -0.75 4.49 4.29 1b4nD1 SER 581 HB2 0.03 0.09 0.11 -0.04 3.95 4.15 1b4nD1 SER 581 HB3 0.10 -0.05 0.06 -0.04 3.93 3.99 1b4nD1 GLU 582 H -0.05 0.30 -0.67 -0.55 8.60 7.63 1b4nD1 GLU 582 HA -0.00 0.02 0.49 -0.75 4.29 4.04 1b4nD1 GLU 582 HB2 -0.01 0.05 0.13 -0.04 2.09 2.23 1b4nD1 GLU 582 HB3 -0.02 0.19 0.15 -0.04 1.99 2.26 1b4nD1 GLU 582 HG2 -0.00 -0.06 0.11 -0.04 2.34 2.35 1b4nD1 GLU 582 HG3 -0.03 -0.01 -0.15 -0.04 2.34 2.11 1b4nD1 TYR 583 H -0.04 0.41 -0.16 -0.55 8.29 7.96 1b4nD1 TYR 583 HA -0.17 0.01 0.40 -0.75 4.56 4.05 1b4nD1 TYR 583 HB2 -0.20 -0.03 0.15 -0.04 3.06 2.94 1b4nD1 TYR 583 HB3 -0.38 0.20 0.21 -0.04 2.98 2.97 1b4nD1 TYR 583 HD2 -0.20 -0.01 -0.09 -0.04 7.15 6.81 1b4nD1 TYR 583 HE2 -0.17 -0.00 -0.14 -0.04 6.85 6.50 1b4nD1 TYR 584 H -0.09 0.50 -0.19 -0.55 8.29 7.96 1b4nD1 TYR 584 HA -0.12 0.02 0.27 -0.75 4.56 3.98 1b4nD1 TYR 584 HB2 0.10 0.10 0.02 -0.04 3.06 3.24 1b4nD1 TYR 584 HB3 0.17 0.10 -0.29 -0.04 2.98 2.92 1b4nD1 TYR 584 HD2 0.26 -0.06 -0.16 -0.04 7.15 7.15 1b4nD1 TYR 584 HE2 0.41 0.04 -0.14 -0.04 6.85 7.12 1b4nD1 ARG 585 H 0.08 0.49 -0.22 -0.55 8.46 8.25 1b4nD1 ARG 585 HA 0.04 0.00 0.38 -0.75 4.34 4.01 1b4nD1 ARG 585 HB2 0.04 0.06 0.15 -0.04 1.90 2.11 1b4nD1 ARG 585 HB3 -0.01 0.10 0.18 -0.04 1.80 2.02 1b4nD1 ARG 585 HG2 -0.01 0.02 -0.19 -0.04 1.67 1.44 1b4nD1 ARG 585 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 1b4nD1 ARG 585 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1b4nD1 ARG 585 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1b4nD1 ILE 586 H -0.12 0.57 -0.16 -0.55 8.25 7.99 1b4nD1 ILE 586 HA -0.12 -0.04 0.30 -0.75 4.18 3.57 1b4nD1 ILE 586 HB -0.30 0.15 0.09 -0.04 1.89 1.79 1b4nD1 ILE 586 HG12 -0.11 -0.09 0.01 -0.04 1.49 1.26 1b4nD1 ILE 586 HG13 -0.10 -0.02 0.06 -0.04 1.21 1.11 1b4nD1 ILE 586 HG23 -0.23 -0.03 -0.07 -0.04 0.93 0.57 1b4nD1 ILE 586 HD13 -0.10 -0.01 -0.19 -0.04 0.88 0.54 1b4nD1 ARG 587 H -0.35 0.29 -0.52 -0.55 8.46 7.33 1b4nD1 ARG 587 HA -0.41 0.09 0.64 -0.75 4.34 3.90 1b4nD1 ARG 587 HB2 -0.93 0.00 0.10 -0.04 1.90 1.03 1b4nD1 ARG 587 HB3 -1.75 -0.06 -0.07 -0.04 1.80 -0.12 1b4nD1 ARG 587 HG2 -0.86 -0.06 -0.11 -0.04 1.67 0.60 1b4nD1 ARG 587 HG3 -1.64 0.05 -0.10 -0.04 1.67 -0.06 1b4nD1 ARG 587 HD2 -2.02 0.02 -0.09 -0.04 3.22 1.09 1b4nD1 ARG 587 HD3 -0.87 -0.00 -0.05 -0.04 3.22 2.26 1b4nD1 GLY 588 H -0.07 0.69 0.11 -0.55 8.43 8.61 1b4nD1 GLY 588 HA2 0.06 -0.01 0.31 -0.51 4.01 3.87 1b4nD1 GLY 588 HA3 0.09 0.07 0.78 -0.51 4.01 4.44 1b4nD1 TRP 589 H 0.18 0.38 0.10 -0.55 7.97 8.09 1b4nD1 TRP 589 HA -0.03 0.08 0.70 -0.75 4.62 4.62 1b4nD1 TRP 589 HB2 0.09 -0.05 -0.10 -0.04 3.23 3.13 1b4nD1 TRP 589 HB3 -0.11 -0.03 -0.39 -0.04 3.23 2.65 1b4nD1 TRP 589 HD1 0.00 -0.04 -0.86 -0.04 7.22 6.28 1b4nD1 TRP 589 HE1 0.03 0.03 -0.13 -0.04 10.20 10.09 1b4nD1 TRP 589 HE3 0.38 -0.09 -0.12 -0.04 7.59 7.72 1b4nD1 TRP 589 HZ2 0.17 -0.00 -0.27 -0.04 7.44 7.30 1b4nD1 TRP 589 HZ3 0.41 0.03 -0.03 -0.04 7.13 7.50 1b4nD1 TRP 589 HH2 0.30 0.04 -0.03 -0.04 7.19 7.45 1b4nD1 ASP 590 H 0.03 0.64 0.14 -0.55 8.40 8.67 1b4nD1 ASP 590 HA 0.05 0.20 0.71 -0.75 4.63 4.84 1b4nD1 ASP 590 HB2 0.02 -0.05 0.10 -0.04 2.71 2.73 1b4nD1 ASP 590 HB3 0.02 0.01 0.01 -0.04 2.70 2.71 1b4nD1 GLU 591 H 0.04 0.18 0.11 -0.55 8.60 8.39 1b4nD1 GLU 591 HA 0.13 0.11 0.27 -0.75 4.29 4.05 1b4nD1 GLU 591 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 1b4nD1 GLU 591 HB3 0.11 0.02 0.19 -0.04 1.99 2.28 1b4nD1 GLU 591 HG2 0.09 -0.01 0.09 -0.04 2.34 2.47 1b4nD1 GLU 591 HG3 0.10 0.02 0.06 -0.04 2.34 2.48 1b4nD1 ARG 592 H -0.09 0.03 -0.98 -0.55 8.46 6.87 1b4nD1 ARG 592 HA 0.06 0.04 0.89 -0.75 4.34 4.57 1b4nD1 ARG 592 HB2 0.03 -0.08 -0.04 -0.04 1.90 1.77 1b4nD1 ARG 592 HB3 0.12 0.11 -0.08 -0.04 1.80 1.90 1b4nD1 ARG 592 HG2 0.08 0.09 0.29 -0.04 1.67 2.09 1b4nD1 ARG 592 HG3 0.05 -0.07 0.02 -0.04 1.67 1.63 1b4nD1 ARG 592 HD2 0.09 0.22 0.11 -0.04 3.22 3.59 1b4nD1 ARG 592 HD3 0.05 -0.05 0.04 -0.04 3.22 3.22 1b4nD1 GLY 593 H -0.43 0.69 0.12 -0.55 8.43 8.25 1b4nD1 GLY 593 HA2 -0.43 0.00 0.20 -0.51 4.01 3.28 1b4nD1 GLY 593 HA3 0.29 0.21 0.56 -0.51 4.01 4.56 1b4nD1 ILE 594 H -0.07 -0.10 -0.18 -0.55 8.25 7.36 1b4nD1 ILE 594 HA -0.43 0.29 0.70 -0.75 4.18 3.99 1b4nD1 ILE 594 HB -0.08 -0.11 -0.02 -0.04 1.89 1.64 1b4nD1 ILE 594 HG12 -0.00 0.10 -0.34 -0.04 1.49 1.21 1b4nD1 ILE 594 HG13 0.09 -0.20 -0.29 -0.04 1.21 0.78 1b4nD1 ILE 594 HG23 -0.20 0.06 -0.08 -0.04 0.93 0.67 1b4nD1 ILE 594 HD13 0.06 0.05 -0.09 -0.04 0.88 0.85 1b4nD1 PRO 595 HA -0.16 0.05 0.43 -0.51 4.44 4.26 1b4nD1 PRO 595 HB2 -0.21 -0.01 -0.04 -0.04 2.28 1.98 1b4nD1 PRO 595 HB3 -0.14 0.04 0.04 -0.04 2.02 1.92 1b4nD1 PRO 595 HG2 -0.46 0.13 0.08 -0.04 2.03 1.74 1b4nD1 PRO 595 HG3 -1.34 0.07 0.05 -0.04 2.03 0.78 1b4nD1 PRO 595 HD2 -0.42 0.09 0.11 -0.04 3.68 3.42 1b4nD1 PRO 595 HD3 -0.84 0.24 0.19 -0.04 3.65 3.21 1b4nD1 LYS 596 H 0.10 0.45 0.33 -0.55 8.42 8.74 1b4nD1 LYS 596 HA -0.00 0.06 0.77 -0.75 4.32 4.39 1b4nD1 LYS 596 HB2 0.06 -0.12 0.12 -0.04 1.87 1.90 1b4nD1 LYS 596 HB3 0.03 -0.12 0.17 -0.04 1.79 1.83 1b4nD1 LYS 596 HG2 0.05 -0.05 -0.12 -0.04 1.46 1.31 1b4nD1 LYS 596 HG3 0.12 0.53 -0.12 -0.04 1.46 1.95 1b4nD1 LYS 596 HD2 0.07 0.08 -0.15 -0.04 1.69 1.65 1b4nD1 LYS 596 HD3 0.04 -0.12 -0.01 -0.04 1.68 1.56 1b4nD1 LYS 596 HE2 0.04 -0.10 -0.02 -0.04 2.99 2.87 1b4nD1 LYS 596 HE3 0.05 -0.02 -0.14 -0.04 2.99 2.83 1b4nD1 LYS 597 H -0.00 1.19 0.19 -0.55 8.42 9.25 1b4nD1 LYS 597 HA -0.03 0.09 0.42 -0.75 4.32 4.05 1b4nD1 LYS 597 HB2 0.00 -0.05 0.12 -0.04 1.87 1.90 1b4nD1 LYS 597 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.78 1b4nD1 LYS 597 HG2 -0.01 0.03 0.02 -0.04 1.46 1.45 1b4nD1 LYS 597 HG3 -0.01 0.07 0.07 -0.04 1.46 1.55 1b4nD1 LYS 597 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1b4nD1 LYS 597 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 1b4nD1 LYS 597 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.89 1b4nD1 LYS 597 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1b4nD1 GLU 598 H 0.01 0.14 -0.05 -0.55 8.60 8.16 1b4nD1 GLU 598 HA 0.01 0.08 0.39 -0.75 4.29 4.01 1b4nD1 GLU 598 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1b4nD1 GLU 598 HB3 0.02 0.08 -0.06 -0.04 1.99 1.99 1b4nD1 GLU 598 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1b4nD1 GLU 598 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1b4nD1 THR 599 H 0.03 0.10 -0.43 -0.55 8.28 7.43 1b4nD1 THR 599 HA 0.04 0.09 0.46 -0.75 4.39 4.22 1b4nD1 THR 599 HB 0.11 0.05 0.15 -0.04 4.32 4.59 1b4nD1 THR 599 HG23 0.18 0.03 -0.02 -0.04 1.22 1.37 1b4nD1 LEU 600 H -0.00 0.53 -0.06 -0.55 8.37 8.29 1b4nD1 LEU 600 HA -0.05 0.09 0.31 -0.75 4.35 3.95 1b4nD1 LEU 600 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 1b4nD1 LEU 600 HB3 -0.14 -0.01 -0.18 -0.04 1.64 1.27 1b4nD1 LEU 600 HG -0.08 0.08 -0.08 -0.04 1.64 1.52 1b4nD1 LEU 600 HD13 -0.12 -0.02 -0.22 -0.04 0.93 0.53 1b4nD1 LEU 600 HD23 -0.20 0.02 -0.09 -0.04 0.89 0.58 1b4nD1 LYS 601 H -0.02 0.73 -0.12 -0.55 8.42 8.46 1b4nD1 LYS 601 HA -0.01 -0.12 0.37 -0.75 4.32 3.80 1b4nD1 LYS 601 HB2 -0.00 0.08 0.15 -0.04 1.87 2.05 1b4nD1 LYS 601 HB3 0.00 0.00 -0.04 -0.04 1.79 1.71 1b4nD1 LYS 601 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 1b4nD1 LYS 601 HG3 -0.01 0.07 0.03 -0.04 1.46 1.50 1b4nD1 LYS 601 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1b4nD1 LYS 601 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1b4nD1 LYS 601 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.81 1b4nD1 LYS 601 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 1b4nD1 GLU 602 H 0.00 0.57 -0.25 -0.55 8.60 8.38 1b4nD1 GLU 602 HA 0.00 -0.06 0.40 -0.75 4.29 3.87 1b4nD1 GLU 602 HB2 0.02 0.23 0.40 -0.04 2.09 2.70 1b4nD1 GLU 602 HB3 0.02 0.08 0.08 -0.04 1.99 2.12 1b4nD1 GLU 602 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1b4nD1 GLU 602 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1b4nD1 LEU 603 H 0.00 0.59 -0.24 -0.55 8.37 8.18 1b4nD1 LEU 603 HA -0.01 0.09 0.59 -0.75 4.35 4.27 1b4nD1 LEU 603 HB2 0.01 0.01 0.03 -0.04 1.64 1.64 1b4nD1 LEU 603 HB3 0.01 -0.06 0.14 -0.04 1.64 1.70 1b4nD1 LEU 603 HG 0.04 0.06 -0.00 -0.04 1.64 1.69 1b4nD1 LEU 603 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.82 1b4nD1 LEU 603 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1b4nD1 ASP 604 H -0.00 0.53 -0.46 -0.55 8.40 7.92 1b4nD1 ASP 604 HA 0.02 -0.04 0.35 -0.75 4.63 4.21 1b4nD1 ASP 604 HB2 -0.03 0.35 0.25 -0.04 2.71 3.24 1b4nD1 ASP 604 HB3 0.02 -0.12 0.25 -0.04 2.70 2.81 1b4nD1 LEU 605 H -0.04 0.67 -0.03 -0.55 8.37 8.42 1b4nD1 LEU 605 HA -0.12 0.22 0.84 -0.75 4.35 4.54 1b4nD1 LEU 605 HB2 -0.20 0.01 0.01 -0.04 1.64 1.42 1b4nD1 LEU 605 HB3 -0.57 -0.08 0.10 -0.04 1.64 1.05 1b4nD1 LEU 605 HG -0.03 0.14 -0.42 -0.04 1.64 1.30 1b4nD1 LEU 605 HD13 -0.12 0.03 -0.08 -0.04 0.93 0.72 1b4nD1 LEU 605 HD23 0.11 0.03 -0.08 -0.04 0.89 0.91 1b4nD1 ASP 606 H 0.02 0.20 -0.18 -0.55 8.40 7.90 1b4nD1 ASP 606 HA -0.04 0.02 0.29 -0.75 4.63 4.14 1b4nD1 ASP 606 HB2 0.10 0.04 -0.03 -0.04 2.71 2.79 1b4nD1 ASP 606 HB3 0.04 0.02 0.04 -0.04 2.70 2.75 1b4nD1 PHE 607 H 0.30 0.12 -0.36 -0.55 8.34 7.85 1b4nD1 PHE 607 HA 0.09 0.04 0.26 -0.75 4.62 4.26 1b4nD1 PHE 607 HB2 0.18 0.05 0.04 -0.04 3.15 3.38 1b4nD1 PHE 607 HB3 0.11 -0.04 0.02 -0.04 3.06 3.11 1b4nD1 PHE 607 HD2 0.23 -0.03 -0.18 -0.04 7.28 7.26 1b4nD1 PHE 607 HE2 -0.52 0.11 -0.03 -0.04 7.38 6.90 1b4nD1 PHE 607 HZ -0.07 0.02 -0.06 -0.04 7.32 7.17 1b4nD1 VAL 608 H -0.58 0.64 -0.65 -0.55 8.24 7.10 1b4nD1 VAL 608 HA 0.06 0.13 0.57 -0.75 4.13 4.14 1b4nD1 VAL 608 HB -0.51 0.13 0.06 -0.04 2.12 1.77 1b4nD1 VAL 608 HG13 -0.26 -0.01 -0.13 -0.04 0.97 0.54 1b4nD1 VAL 608 HG23 -1.64 -0.01 -0.05 -0.04 0.95 -0.79 1b4nD1 ILE 609 H -0.09 0.40 0.02 -0.55 8.25 8.03 1b4nD1 ILE 609 HA -0.02 -0.00 0.33 -0.75 4.18 3.73 1b4nD1 ILE 609 HB 0.00 0.16 0.19 -0.04 1.89 2.20 1b4nD1 ILE 609 HG12 -0.04 -0.05 0.02 -0.04 1.49 1.38 1b4nD1 ILE 609 HG13 -0.07 0.04 0.08 -0.04 1.21 1.22 1b4nD1 ILE 609 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.73 1b4nD1 ILE 609 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.86 1b4nD1 PRO 610 HA 0.04 0.01 0.35 -0.51 4.44 4.34 1b4nD1 PRO 610 HB2 0.09 0.09 -0.07 -0.04 2.28 2.35 1b4nD1 PRO 610 HB3 0.06 -0.01 0.06 -0.04 2.02 2.08 1b4nD1 PRO 610 HG2 0.15 0.21 -0.06 -0.04 2.03 2.30 1b4nD1 PRO 610 HG3 0.10 -0.02 -0.01 -0.04 2.03 2.06 1b4nD1 PRO 610 HD2 0.06 0.31 -0.00 -0.04 3.68 4.00 1b4nD1 PRO 610 HD3 0.05 0.03 0.08 -0.04 3.65 3.77 1b4nD1 GLU 611 H 0.16 0.21 -0.51 -0.55 8.60 7.91 1b4nD1 GLU 611 HA 0.04 0.05 0.47 -0.75 4.29 4.10 1b4nD1 GLU 611 HB2 0.44 0.13 0.10 -0.04 2.09 2.72 1b4nD1 GLU 611 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 1b4nD1 GLU 611 HG2 0.08 -0.08 -0.03 -0.04 2.34 2.27 1b4nD1 GLU 611 HG3 0.32 0.13 0.05 -0.04 2.34 2.81 1b4nD1 LEU 612 H 0.10 0.52 0.06 -0.55 8.37 8.50 1b4nD1 LEU 612 HA 0.04 0.10 0.60 -0.75 4.35 4.34 1b4nD1 LEU 612 HB2 0.01 0.03 0.08 -0.04 1.64 1.71 1b4nD1 LEU 612 HB3 -0.01 -0.06 -0.08 -0.04 1.64 1.45 1b4nD1 LEU 612 HG 0.13 0.06 -0.01 -0.04 1.64 1.77 1b4nD1 LEU 612 HD13 -0.11 -0.03 -0.05 -0.04 0.93 0.69 1b4nD1 LEU 612 HD23 0.02 0.04 0.01 -0.04 0.89 0.92 1b4nD1 GLU 613 H 0.03 0.55 -0.13 -0.55 8.60 8.50 1b4nD1 GLU 613 HA 0.01 0.20 0.48 -0.75 4.29 4.22 1b4nD1 GLU 613 HB2 0.02 0.13 0.07 -0.04 2.09 2.27 1b4nD1 GLU 613 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1b4nD1 GLU 613 HG2 0.01 -0.03 0.08 -0.04 2.34 2.36 1b4nD1 GLU 613 HG3 0.01 -0.08 0.03 -0.04 2.34 2.26 1b4nD1 LYS 614 H 0.01 0.21 -0.61 -0.55 8.42 7.48 1b4nD1 LYS 614 HA 0.00 0.04 0.55 -0.75 4.32 4.16 1b4nD1 LYS 614 HB2 -0.01 0.15 0.03 -0.04 1.87 2.00 1b4nD1 LYS 614 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.75 1b4nD1 LYS 614 HG2 0.00 -0.10 0.00 -0.04 1.46 1.33 1b4nD1 LYS 614 HG3 0.01 0.29 0.15 -0.04 1.46 1.87 1b4nD1 LYS 614 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.52 1b4nD1 LYS 614 HD3 -0.02 0.04 0.04 -0.04 1.68 1.69 1b4nD1 LYS 614 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1b4nD1 LYS 614 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1b4nD1 VAL 615 H 0.00 0.24 -0.28 -0.55 8.24 7.66 1b4nD1 VAL 615 HA 0.01 0.20 0.92 -0.75 4.13 4.50 1b4nD1 VAL 615 HB 0.02 -0.01 -0.46 -0.04 2.12 1.62 1b4nD1 VAL 615 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.86 1b4nD1 VAL 615 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 1b4nD1 THR 616 H 0.01 0.46 0.09 -0.55 8.28 8.29 1b4nD1 THR 616 HA 0.02 0.11 0.46 -0.75 4.39 4.24 1b4nD1 THR 616 HB 0.03 -0.23 0.23 -0.04 4.32 4.30 1b4nD1 THR 616 HG23 0.06 0.03 0.01 -0.04 1.22 1.28 1b4nD1 ASN 617 H 0.02 0.15 0.16 -0.55 8.53 8.31 1b4nD1 ASN 617 HA 0.01 0.13 0.81 -0.75 4.76 4.96 1b4nD1 ASN 617 HB2 0.01 0.04 0.05 -0.04 2.88 2.93 1b4nD1 ASN 617 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1b4nD1 ASN 617 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1b4nD1 ASN 617 HD22 0.02 0.07 -0.15 -0.04 7.74 7.63 1b4nD1 LEU 618 H 0.00 0.09 0.12 -0.55 8.37 8.04 1b4nD1 LEU 618 HA -0.01 0.24 0.73 -0.75 4.35 4.55 1b4nD1 LEU 618 HB2 -0.01 0.01 0.06 -0.04 1.64 1.65 1b4nD1 LEU 618 HB3 -0.01 -0.09 0.07 -0.04 1.64 1.57 1b4nD1 LEU 618 HG -0.04 0.13 -0.02 -0.04 1.64 1.66 1b4nD1 LEU 618 HD13 -0.03 0.05 -0.35 -0.04 0.93 0.57 1b4nD1 LEU 618 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.74 1b4nD1 GLU 619 H -0.01 0.25 0.12 -0.55 8.60 8.41 1b4nD1 GLU 619 HA 0.01 0.26 0.56 -0.75 4.29 4.36 1b4nD1 GLU 619 HB2 0.01 0.02 -0.01 -0.04 2.09 2.08 1b4nD1 GLU 619 HB3 0.02 0.00 0.06 -0.04 1.99 2.03 1b4nD1 GLU 619 HG2 0.02 0.07 -0.01 -0.04 2.34 2.37 1b4nD1 GLU 619 HG3 0.01 0.09 -0.55 -0.04 2.34 1.85