============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 4 1.000 13.810 86.908 106.123 -99.200 -91.000 HIS 12 0.900 29.003 76.233 101.858 -99.200 -91.000 HIS 14 0.900 28.616 70.914 97.969 -99.200 -91.000 TYR 26 0.840 13.095 59.182 84.256 -99.200 -91.000 PHE 27 1.000 17.709 60.654 84.724 -99.200 -91.000 PHE 58 1.000 27.723 65.303 103.578 -99.200 -91.000 PHE 62 1.000 27.475 63.740 98.251 -99.200 -91.000 TYR 64 0.840 23.576 54.348 100.510 -99.200 -91.000 TYR 65 0.840 22.981 60.959 95.908 -99.200 -91.000 TYR 81 0.840 13.726 73.527 84.172 -99.200 -91.000 PHE 83 1.000 20.156 74.338 93.277 -99.200 -91.000 TYR 94 0.840 23.285 85.206 93.345 -99.200 -91.000 TYR 99 0.840 28.722 71.461 88.796 -99.200 -91.000 HIS 102 0.900 37.708 67.345 87.498 -99.200 -91.000 TRP 114 1.040 30.295 58.777 91.181 -99.200 -91.000 TRP6 114 1.020 30.594 59.128 93.506 -99.200 -91.000 PHE 141 1.000 11.516 76.722 87.327 -99.200 -91.000 HIS 154 0.900 38.850 62.587 96.737 -99.200 -91.000 TRP 158 1.040 40.309 64.728 89.163 -99.200 -91.000 TRP6 158 1.020 38.494 63.829 90.403 -99.200 -91.000 TYR 169 0.840 32.292 76.208 80.468 -99.200 -91.000 PHE 191 1.000 47.167 66.804 100.063 -99.200 -91.000 HIS 194 0.900 43.356 70.369 96.683 -99.200 -91.000 TYR 198 0.840 41.429 77.641 96.154 -99.200 -91.000 HIS 207 0.900 34.696 86.652 92.348 -99.200 -91.000 HIS 211 0.900 33.064 72.897 101.566 -99.200 -91.000 HIS 235 0.900 30.345 73.774 106.632 -99.200 -91.000 TYR 237 0.840 29.942 75.728 111.219 -99.200 -91.000 HIS 238 0.900 35.411 73.272 114.764 -99.200 -91.000 TYR 246 0.840 35.064 85.404 115.830 -99.200 -91.000 HIS 255 0.900 29.207 85.655 103.459 -99.200 -91.000 PHE 256 1.000 33.869 83.785 109.288 -99.200 -91.000 TRP 261 1.040 18.922 69.447 109.438 -99.200 -91.000 TRP6 261 1.020 18.563 68.873 111.711 -99.200 -91.000 TYR 264 0.840 22.000 67.335 115.417 -99.200 -91.000 TRP 269 1.040 26.725 73.256 117.515 -99.200 -91.000 TRP6 269 1.020 24.409 72.759 117.477 -99.200 -91.000 HIS 275 0.900 25.819 76.644 114.831 -99.200 -91.000 PHE 280 1.000 30.749 82.784 112.838 -99.200 -91.000 TYR 287 0.840 25.401 85.264 110.448 -99.200 -91.000 PHE 297 1.000 23.500 67.581 105.754 -99.200 -91.000 TYR 305 0.840 16.663 81.611 106.649 -99.200 -91.000 PHE 314 1.000 20.550 83.664 114.028 -99.200 -91.000 PHE 319 1.000 15.686 84.451 110.523 -99.200 -91.000 PHE 331 1.000 32.778 84.397 95.494 -99.200 -91.000 TYR 345 0.840 18.643 97.635 101.607 -99.200 -91.000 TYR 348 0.840 14.942 91.469 102.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4lB1 THR 504 HA -0.02 -0.04 0.20 -0.75 4.39 3.77 1a4lB1 THR 504 HB -0.00 -0.03 0.01 -0.04 4.32 4.26 1a4lB1 THR 504 HG23 -0.00 0.06 -0.05 -0.04 1.22 1.19 1a4lB1 PRO 505 HA -0.04 0.01 0.49 -0.51 4.44 4.39 1a4lB1 PRO 505 HB2 -0.08 -0.06 -0.11 -0.04 2.28 1.98 1a4lB1 PRO 505 HB3 -0.07 0.03 0.07 -0.04 2.02 2.01 1a4lB1 PRO 505 HG2 -0.05 -0.01 -0.01 -0.04 2.03 1.92 1a4lB1 PRO 505 HG3 -0.06 0.07 0.03 -0.04 2.03 2.03 1a4lB1 PRO 505 HD2 -0.03 0.09 0.16 -0.04 3.68 3.86 1a4lB1 PRO 505 HD3 -0.04 0.11 0.11 -0.04 3.65 3.79 1a4lB1 ALA 506 H -0.02 0.04 0.12 -0.55 8.40 7.99 1a4lB1 ALA 506 HA 0.12 0.20 0.49 -0.75 4.34 4.39 1a4lB1 ALA 506 HB3 0.12 -0.00 -0.07 -0.04 1.41 1.41 1a4lB1 PHE 507 H -0.04 0.07 -0.26 -0.55 8.34 7.56 1a4lB1 PHE 507 HA 0.02 0.13 0.59 -0.75 4.62 4.61 1a4lB1 PHE 507 HB2 -0.42 0.03 -0.20 -0.04 3.15 2.53 1a4lB1 PHE 507 HB3 -0.55 -0.03 0.10 -0.04 3.06 2.54 1a4lB1 PHE 507 HD2 -0.05 -0.02 0.03 -0.04 7.28 7.20 1a4lB1 PHE 507 HE2 -0.02 0.09 -0.05 -0.04 7.38 7.36 1a4lB1 PHE 507 HZ -0.55 0.01 -0.13 -0.04 7.32 6.61 1a4lB1 ASN 508 H -0.10 0.21 -0.14 -0.55 8.53 7.95 1a4lB1 ASN 508 HA -0.21 0.13 0.52 -0.75 4.76 4.45 1a4lB1 ASN 508 HB2 -0.09 -0.01 0.04 -0.04 2.88 2.77 1a4lB1 ASN 508 HB3 -0.11 0.00 0.16 -0.04 2.79 2.79 1a4lB1 ASN 508 HD21 -0.06 -0.00 0.02 -0.04 7.03 6.94 1a4lB1 ASN 508 HD22 -0.06 -0.01 0.04 -0.04 7.74 7.66 1a4lB1 LYS 509 H -0.69 0.62 -0.18 -0.55 8.42 7.62 1a4lB1 LYS 509 HA -0.24 0.14 0.65 -0.75 4.32 4.11 1a4lB1 LYS 509 HB2 -1.58 -0.09 -0.14 -0.04 1.87 0.01 1a4lB1 LYS 509 HB3 -0.30 0.09 0.01 -0.04 1.79 1.55 1a4lB1 LYS 509 HG2 -0.19 0.09 0.08 -0.04 1.46 1.40 1a4lB1 LYS 509 HG3 -0.37 -0.11 -0.50 -0.04 1.46 0.43 1a4lB1 LYS 509 HD2 -0.28 -0.09 -0.08 -0.04 1.69 1.20 1a4lB1 LYS 509 HD3 -0.21 0.06 -0.00 -0.04 1.68 1.49 1a4lB1 LYS 509 HE2 -0.06 0.07 0.02 -0.04 2.99 2.98 1a4lB1 LYS 509 HE3 -0.09 -0.05 -0.04 -0.04 2.99 2.77 1a4lB1 PRO 510 HA -0.00 0.34 0.56 -0.51 4.44 4.83 1a4lB1 PRO 510 HB2 0.05 -0.03 0.04 -0.04 2.28 2.30 1a4lB1 PRO 510 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1a4lB1 PRO 510 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1a4lB1 PRO 510 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1a4lB1 PRO 510 HD2 0.14 0.10 0.13 -0.04 3.68 4.01 1a4lB1 PRO 510 HD3 -0.04 0.12 0.19 -0.04 3.65 3.88 1a4lB1 LYS 511 H 0.04 0.33 0.47 -0.55 8.42 8.71 1a4lB1 LYS 511 HA 0.25 0.20 0.99 -0.75 4.32 5.01 1a4lB1 LYS 511 HB2 0.02 -0.08 -0.07 -0.04 1.87 1.70 1a4lB1 LYS 511 HB3 0.14 -0.06 0.10 -0.04 1.79 1.92 1a4lB1 LYS 511 HG2 0.19 -0.02 -0.03 -0.04 1.46 1.56 1a4lB1 LYS 511 HG3 -0.01 0.32 -0.22 -0.04 1.46 1.51 1a4lB1 LYS 511 HD2 -0.19 -0.01 -0.10 -0.04 1.69 1.35 1a4lB1 LYS 511 HD3 -0.58 -0.15 -0.03 -0.04 1.68 0.88 1a4lB1 LYS 511 HE2 -0.48 -0.24 -0.00 -0.04 2.99 2.23 1a4lB1 LYS 511 HE3 -0.35 0.03 0.10 -0.04 2.99 2.74 1a4lB1 VAL 512 H 0.18 0.27 0.25 -0.55 8.24 8.38 1a4lB1 VAL 512 HA 0.13 0.23 0.97 -0.75 4.13 4.70 1a4lB1 VAL 512 HB 0.13 -0.01 0.10 -0.04 2.12 2.30 1a4lB1 VAL 512 HG13 0.23 -0.01 -0.29 -0.04 0.97 0.86 1a4lB1 VAL 512 HG23 0.12 0.01 -0.17 -0.04 0.95 0.86 1a4lB1 GLU 513 H 0.04 0.65 0.27 -0.55 8.60 9.01 1a4lB1 GLU 513 HA 0.12 0.18 0.95 -0.75 4.29 4.79 1a4lB1 GLU 513 HB2 0.09 0.06 -0.06 -0.04 2.09 2.15 1a4lB1 GLU 513 HB3 0.06 0.02 0.14 -0.04 1.99 2.18 1a4lB1 GLU 513 HG2 0.14 -0.10 -0.24 -0.04 2.34 2.09 1a4lB1 GLU 513 HG3 0.15 0.04 0.14 -0.04 2.34 2.62 1a4lB1 LEU 514 H 0.12 0.18 0.03 -0.55 8.37 8.15 1a4lB1 LEU 514 HA 0.01 0.18 0.79 -0.75 4.35 4.57 1a4lB1 LEU 514 HB2 0.10 -0.03 -0.04 -0.04 1.64 1.62 1a4lB1 LEU 514 HB3 0.02 0.00 -0.01 -0.04 1.64 1.61 1a4lB1 LEU 514 HG -0.14 0.00 -0.10 -0.04 1.64 1.36 1a4lB1 LEU 514 HD13 0.08 0.03 -0.35 -0.04 0.93 0.65 1a4lB1 LEU 514 HD23 -0.26 0.07 -0.19 -0.04 0.89 0.46 1a4lB1 HIS 515 H 0.17 0.04 -0.22 -0.55 8.41 7.85 1a4lB1 HIS 515 HA 0.01 0.18 0.73 -0.75 4.63 4.80 1a4lB1 HIS 515 HB2 0.02 0.09 -0.45 -0.04 3.26 2.89 1a4lB1 HIS 515 HB3 0.04 -0.06 -0.02 -0.04 3.20 3.12 1a4lB1 HIS 515 HD2 0.09 -0.10 -0.23 -0.04 6.97 6.68 1a4lB1 HIS 515 HE1 -0.53 -0.08 -0.07 -0.04 7.75 7.02 1a4lB1 VAL 516 H -0.02 0.49 0.15 -0.55 8.24 8.30 1a4lB1 VAL 516 HA 0.26 0.06 0.68 -0.75 4.13 4.38 1a4lB1 VAL 516 HB 0.23 -0.11 -0.10 -0.04 2.12 2.10 1a4lB1 VAL 516 HG13 0.27 0.04 -0.16 -0.04 0.97 1.07 1a4lB1 VAL 516 HG23 0.32 0.01 -0.16 -0.04 0.95 1.07 1a4lB1 HIS 517 H 0.36 0.85 0.29 -0.55 8.41 9.36 1a4lB1 HIS 517 HA 0.10 0.26 1.05 -0.75 4.63 5.28 1a4lB1 HIS 517 HB2 0.29 0.12 0.17 -0.04 3.26 3.80 1a4lB1 HIS 517 HB3 0.27 -0.16 -0.07 -0.04 3.20 3.19 1a4lB1 HIS 517 HD2 0.27 0.03 -0.18 -0.04 6.97 7.04 1a4lB1 HIS 517 HE1 0.16 -0.06 -0.17 -0.04 7.75 7.63 1a4lB1 LEU 518 H 0.02 0.61 0.27 -0.55 8.37 8.72 1a4lB1 LEU 518 HA -0.18 0.13 0.18 -0.75 4.35 3.73 1a4lB1 LEU 518 HB2 -0.38 0.03 -0.02 -0.04 1.64 1.23 1a4lB1 LEU 518 HB3 -0.12 -0.03 -0.01 -0.04 1.64 1.44 1a4lB1 LEU 518 HG -0.10 -0.03 -0.30 -0.04 1.64 1.17 1a4lB1 LEU 518 HD13 -0.19 0.02 -0.18 -0.04 0.93 0.54 1a4lB1 LEU 518 HD23 -0.42 0.01 -0.14 -0.04 0.89 0.30 1a4lB1 ASP 519 H 0.27 0.09 -0.15 -0.55 8.40 8.06 1a4lB1 ASP 519 HA 0.21 0.19 0.51 -0.75 4.63 4.79 1a4lB1 ASP 519 HB2 0.41 0.06 0.09 -0.04 2.71 3.23 1a4lB1 ASP 519 HB3 0.24 0.04 0.04 -0.04 2.70 2.97 1a4lB1 GLY 520 H 0.32 0.43 -0.55 -0.55 8.43 8.08 1a4lB1 GLY 520 HA2 0.09 0.21 0.79 -0.51 4.01 4.59 1a4lB1 GLY 520 HA3 0.27 -0.06 0.32 -0.51 4.01 4.03 1a4lB1 ALA 521 H 0.15 0.38 -0.43 -0.55 8.40 7.95 1a4lB1 ALA 521 HA 0.12 0.01 0.70 -0.75 4.34 4.41 1a4lB1 ALA 521 HB3 0.30 0.00 -0.06 -0.04 1.41 1.62 1a4lB1 ILE 522 H -0.01 0.11 -0.09 -0.55 8.25 7.71 1a4lB1 ILE 522 HA 0.07 0.20 0.79 -0.75 4.18 4.48 1a4lB1 ILE 522 HB -0.10 -0.00 -0.10 -0.04 1.89 1.65 1a4lB1 ILE 522 HG12 0.07 0.08 -0.10 -0.04 1.49 1.50 1a4lB1 ILE 522 HG13 0.08 -0.17 -0.19 -0.04 1.21 0.88 1a4lB1 ILE 522 HG23 0.05 0.02 -0.04 -0.04 0.93 0.92 1a4lB1 ILE 522 HD13 0.16 -0.00 -0.06 -0.04 0.88 0.94 1a4lB1 LYS 523 H 0.04 0.14 0.08 -0.55 8.42 8.12 1a4lB1 LYS 523 HA -0.01 0.27 0.62 -0.75 4.32 4.44 1a4lB1 LYS 523 HB2 0.03 -0.08 0.09 -0.04 1.87 1.87 1a4lB1 LYS 523 HB3 0.01 -0.06 0.02 -0.04 1.79 1.71 1a4lB1 LYS 523 HG2 0.00 0.08 -0.10 -0.04 1.46 1.40 1a4lB1 LYS 523 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 1a4lB1 LYS 523 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1a4lB1 LYS 523 HD3 -0.02 0.09 -0.04 -0.04 1.68 1.67 1a4lB1 LYS 523 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1a4lB1 LYS 523 HE3 0.01 -0.14 -0.03 -0.04 2.99 2.78 1a4lB1 PRO 524 HA -0.05 0.11 0.31 -0.51 4.44 4.30 1a4lB1 PRO 524 HB2 -0.02 -0.04 0.08 -0.04 2.28 2.26 1a4lB1 PRO 524 HB3 -0.04 0.07 0.08 -0.04 2.02 2.09 1a4lB1 PRO 524 HG2 -0.02 0.09 0.08 -0.04 2.03 2.13 1a4lB1 PRO 524 HG3 -0.06 0.13 0.07 -0.04 2.03 2.14 1a4lB1 PRO 524 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 1a4lB1 PRO 524 HD3 -0.03 0.25 0.25 -0.04 3.65 4.09 1a4lB1 GLU 525 H 0.00 0.17 -0.21 -0.55 8.60 8.02 1a4lB1 GLU 525 HA 0.02 0.06 0.27 -0.75 4.29 3.89 1a4lB1 GLU 525 HB2 0.01 -0.01 0.02 -0.04 2.09 2.06 1a4lB1 GLU 525 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1a4lB1 GLU 525 HG2 -0.00 0.08 0.01 -0.04 2.34 2.38 1a4lB1 GLU 525 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1a4lB1 THR 526 H 0.05 0.15 -0.41 -0.55 8.28 7.53 1a4lB1 THR 526 HA 0.15 0.09 0.48 -0.75 4.39 4.36 1a4lB1 THR 526 HB 0.12 0.05 0.07 -0.04 4.32 4.52 1a4lB1 THR 526 HG23 0.36 0.01 -0.07 -0.04 1.22 1.49 1a4lB1 ILE 527 H 0.07 0.44 -0.14 -0.55 8.25 8.07 1a4lB1 ILE 527 HA 0.16 0.08 0.36 -0.75 4.18 4.03 1a4lB1 ILE 527 HB -0.00 0.05 0.14 -0.04 1.89 2.03 1a4lB1 ILE 527 HG12 0.02 0.02 -0.08 -0.04 1.49 1.41 1a4lB1 ILE 527 HG13 -0.03 0.05 -0.18 -0.04 1.21 1.01 1a4lB1 ILE 527 HG23 0.05 0.02 -0.13 -0.04 0.93 0.83 1a4lB1 ILE 527 HD13 -0.38 -0.02 -0.15 -0.04 0.88 0.29 1a4lB1 LEU 528 H 0.05 0.66 -0.06 -0.55 8.37 8.47 1a4lB1 LEU 528 HA 0.02 0.05 0.29 -0.75 4.35 3.96 1a4lB1 LEU 528 HB2 0.03 0.14 0.08 -0.04 1.64 1.84 1a4lB1 LEU 528 HB3 0.03 0.05 -0.05 -0.04 1.64 1.64 1a4lB1 LEU 528 HG 0.00 0.06 -0.09 -0.04 1.64 1.57 1a4lB1 LEU 528 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1a4lB1 LEU 528 HD23 0.00 -0.04 -0.21 -0.04 0.89 0.59 1a4lB1 TYR 529 H 0.14 0.49 -0.23 -0.55 8.29 8.13 1a4lB1 TYR 529 HA -0.11 -0.01 0.35 -0.75 4.56 4.04 1a4lB1 TYR 529 HB2 -0.12 0.02 0.13 -0.04 3.06 3.06 1a4lB1 TYR 529 HB3 -0.18 0.04 0.19 -0.04 2.98 2.99 1a4lB1 TYR 529 HD2 -0.91 0.02 -0.05 -0.04 7.15 6.16 1a4lB1 TYR 529 HE2 -0.51 -0.01 -0.04 -0.04 6.85 6.24 1a4lB1 PHE 530 H 0.20 0.51 -0.23 -0.55 8.34 8.27 1a4lB1 PHE 530 HA -0.20 0.00 0.58 -0.75 4.62 4.25 1a4lB1 PHE 530 HB2 0.05 0.09 0.09 -0.04 3.15 3.33 1a4lB1 PHE 530 HB3 0.01 0.15 0.07 -0.04 3.06 3.25 1a4lB1 PHE 530 HD2 0.10 0.18 0.04 -0.04 7.28 7.56 1a4lB1 PHE 530 HE2 0.14 -0.07 -0.04 -0.04 7.38 7.37 1a4lB1 PHE 530 HZ 0.14 -0.02 -0.18 -0.04 7.32 7.22 1a4lB1 GLY 531 H 0.05 0.44 -0.19 -0.55 8.43 8.19 1a4lB1 GLY 531 HA2 0.04 0.07 0.47 -0.51 4.01 4.07 1a4lB1 GLY 531 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 1a4lB1 LYS 532 H -0.08 0.45 -0.04 -0.55 8.42 8.20 1a4lB1 LYS 532 HA -0.05 0.04 0.41 -0.75 4.32 3.97 1a4lB1 LYS 532 HB2 -0.16 0.09 0.12 -0.04 1.87 1.88 1a4lB1 LYS 532 HB3 -0.09 -0.03 0.01 -0.04 1.79 1.64 1a4lB1 LYS 532 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 1a4lB1 LYS 532 HG3 -0.05 0.09 0.07 -0.04 1.46 1.53 1a4lB1 LYS 532 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 1a4lB1 LYS 532 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 1a4lB1 LYS 532 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1a4lB1 LYS 532 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1a4lB1 LYS 533 H -0.26 0.35 -0.16 -0.55 8.42 7.80 1a4lB1 LYS 533 HA -0.17 0.01 0.40 -0.75 4.32 3.81 1a4lB1 LYS 533 HB2 -0.74 0.08 0.16 -0.04 1.87 1.33 1a4lB1 LYS 533 HB3 -0.27 0.03 0.14 -0.04 1.79 1.65 1a4lB1 LYS 533 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.29 1a4lB1 LYS 533 HG3 -0.16 -0.03 0.08 -0.04 1.46 1.30 1a4lB1 LYS 533 HD2 -0.45 -0.01 -0.02 -0.04 1.69 1.17 1a4lB1 LYS 533 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 1a4lB1 LYS 533 HE2 0.07 -0.02 -0.01 -0.04 2.99 3.00 1a4lB1 LYS 533 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1a4lB1 ARG 534 H -0.01 0.43 -0.21 -0.55 8.46 8.11 1a4lB1 ARG 534 HA 0.02 0.12 0.86 -0.75 4.34 4.58 1a4lB1 ARG 534 HB2 0.05 0.05 0.04 -0.04 1.90 2.00 1a4lB1 ARG 534 HB3 0.04 -0.04 0.08 -0.04 1.80 1.85 1a4lB1 ARG 534 HG2 0.10 -0.10 -0.05 -0.04 1.67 1.58 1a4lB1 ARG 534 HG3 0.15 0.03 0.04 -0.04 1.67 1.85 1a4lB1 ARG 534 HD2 0.12 -0.11 0.03 -0.04 3.22 3.22 1a4lB1 ARG 534 HD3 0.09 0.11 0.05 -0.04 3.22 3.43 1a4lB1 GLY 535 H -0.01 0.27 -0.16 -0.55 8.43 7.98 1a4lB1 GLY 535 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1a4lB1 GLY 535 HA3 0.00 0.05 0.55 -0.51 4.01 4.10 1a4lB1 ILE 536 H 0.01 0.43 0.12 -0.55 8.25 8.26 1a4lB1 ILE 536 HA 0.03 0.11 0.84 -0.75 4.18 4.41 1a4lB1 ILE 536 HB 0.04 -0.02 0.02 -0.04 1.89 1.88 1a4lB1 ILE 536 HG12 0.04 0.01 -0.12 -0.04 1.49 1.37 1a4lB1 ILE 536 HG13 0.03 -0.01 -0.45 -0.04 1.21 0.75 1a4lB1 ILE 536 HG23 0.03 0.01 -0.24 -0.04 0.93 0.68 1a4lB1 ILE 536 HD13 0.04 0.00 -0.11 -0.04 0.88 0.77 1a4lB1 ALA 537 H 0.03 0.12 0.09 -0.55 8.40 8.09 1a4lB1 ALA 537 HA 0.01 0.04 0.52 -0.75 4.34 4.16 1a4lB1 ALA 537 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1a4lB1 LEU 538 H 0.01 0.12 0.20 -0.55 8.37 8.14 1a4lB1 LEU 538 HA 0.02 0.33 0.82 -0.75 4.35 4.77 1a4lB1 LEU 538 HB2 -0.00 0.02 0.12 -0.04 1.64 1.74 1a4lB1 LEU 538 HB3 -0.02 -0.09 0.06 -0.04 1.64 1.54 1a4lB1 LEU 538 HG 0.02 -0.12 -0.10 -0.04 1.64 1.40 1a4lB1 LEU 538 HD13 0.06 0.03 -0.05 -0.04 0.93 0.93 1a4lB1 LEU 538 HD23 0.03 0.05 -0.05 -0.04 0.89 0.88 1a4lB1 PRO 539 HA -0.06 0.12 0.44 -0.51 4.44 4.43 1a4lB1 PRO 539 HB2 -0.36 0.01 0.10 -0.04 2.28 1.99 1a4lB1 PRO 539 HB3 -0.27 0.05 0.07 -0.04 2.02 1.83 1a4lB1 PRO 539 HG2 -0.31 -0.02 -0.06 -0.04 2.03 1.59 1a4lB1 PRO 539 HG3 -0.91 0.05 0.01 -0.04 2.03 1.13 1a4lB1 PRO 539 HD2 -0.05 0.07 0.14 -0.04 3.68 3.80 1a4lB1 PRO 539 HD3 -0.00 0.25 0.15 -0.04 3.65 4.01 1a4lB1 ALA 540 H -0.06 0.23 -0.61 -0.55 8.40 7.42 1a4lB1 ALA 540 HA -0.04 0.10 0.47 -0.75 4.34 4.11 1a4lB1 ALA 540 HB3 -0.06 -0.00 -0.19 -0.04 1.41 1.12 1a4lB1 ASP 541 H -0.02 0.12 0.11 -0.55 8.40 8.07 1a4lB1 ASP 541 HA -0.02 0.26 0.82 -0.75 4.63 4.94 1a4lB1 ASP 541 HB2 -0.01 -0.03 0.02 -0.04 2.71 2.66 1a4lB1 ASP 541 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 1a4lB1 THR 542 H -0.02 0.07 -0.00 -0.55 8.28 7.77 1a4lB1 THR 542 HA -0.01 0.27 0.83 -0.75 4.39 4.74 1a4lB1 THR 542 HB -0.01 -0.03 0.10 -0.04 4.32 4.35 1a4lB1 THR 542 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.04 1a4lB1 VAL 543 H -0.01 0.24 0.11 -0.55 8.24 8.03 1a4lB1 VAL 543 HA -0.02 0.11 0.34 -0.75 4.13 3.81 1a4lB1 VAL 543 HB -0.01 0.00 0.02 -0.04 2.12 2.09 1a4lB1 VAL 543 HG13 -0.00 0.03 -0.01 -0.04 0.97 0.94 1a4lB1 VAL 543 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 1a4lB1 GLU 544 H -0.01 0.10 -0.10 -0.55 8.60 8.05 1a4lB1 GLU 544 HA -0.01 0.15 0.40 -0.75 4.29 4.07 1a4lB1 GLU 544 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 1a4lB1 GLU 544 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1a4lB1 GLU 544 HG2 0.00 0.04 -0.02 -0.04 2.34 2.31 1a4lB1 GLU 544 HG3 0.00 0.03 -0.16 -0.04 2.34 2.17 1a4lB1 GLU 545 H -0.02 0.01 -0.29 -0.55 8.60 7.75 1a4lB1 GLU 545 HA -0.02 0.15 0.45 -0.75 4.29 4.12 1a4lB1 GLU 545 HB2 -0.02 -0.14 0.12 -0.04 2.09 2.01 1a4lB1 GLU 545 HB3 -0.03 0.10 0.01 -0.04 1.99 2.02 1a4lB1 GLU 545 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1a4lB1 GLU 545 HG3 -0.02 0.05 0.02 -0.04 2.34 2.36 1a4lB1 LEU 546 H -0.03 0.54 -0.12 -0.55 8.37 8.21 1a4lB1 LEU 546 HA -0.09 0.05 0.29 -0.75 4.35 3.85 1a4lB1 LEU 546 HB2 -0.04 0.10 0.00 -0.04 1.64 1.66 1a4lB1 LEU 546 HB3 -0.04 0.03 0.09 -0.04 1.64 1.67 1a4lB1 LEU 546 HG -0.08 -0.00 -0.07 -0.04 1.64 1.44 1a4lB1 LEU 546 HD13 -0.05 0.03 -0.07 -0.04 0.93 0.80 1a4lB1 LEU 546 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.73 1a4lB1 ARG 547 H -0.03 0.55 -0.22 -0.55 8.46 8.20 1a4lB1 ARG 547 HA -0.03 -0.00 0.37 -0.75 4.34 3.93 1a4lB1 ARG 547 HB2 -0.00 0.16 0.17 -0.04 1.90 2.18 1a4lB1 ARG 547 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 1a4lB1 ARG 547 HG2 -0.02 -0.04 0.07 -0.04 1.67 1.64 1a4lB1 ARG 547 HG3 -0.02 0.13 0.09 -0.04 1.67 1.82 1a4lB1 ARG 547 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1a4lB1 ARG 547 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 1a4lB1 ASN 548 H -0.01 0.30 -0.27 -0.55 8.53 8.00 1a4lB1 ASN 548 HA 0.03 0.08 0.49 -0.75 4.76 4.60 1a4lB1 ASN 548 HB2 -0.01 0.03 0.09 -0.04 2.88 2.96 1a4lB1 ASN 548 HB3 0.01 -0.03 0.05 -0.04 2.79 2.78 1a4lB1 ASN 548 HD21 0.01 -0.08 -0.07 -0.04 7.03 6.84 1a4lB1 ASN 548 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.62 1a4lB1 ILE 549 H -0.06 0.33 -0.17 -0.55 8.25 7.80 1a4lB1 ILE 549 HA -0.02 0.19 0.91 -0.75 4.18 4.51 1a4lB1 ILE 549 HB -0.10 -0.04 0.02 -0.04 1.89 1.73 1a4lB1 ILE 549 HG12 -0.62 -0.02 -0.07 -0.04 1.49 0.74 1a4lB1 ILE 549 HG13 -0.07 0.01 0.11 -0.04 1.21 1.22 1a4lB1 ILE 549 HG23 -0.24 0.02 -0.05 -0.04 0.93 0.62 1a4lB1 ILE 549 HD13 -0.18 -0.01 0.03 -0.04 0.88 0.67 1a4lB1 ILE 550 H -0.07 0.57 0.11 -0.55 8.25 8.32 1a4lB1 ILE 550 HA 0.14 0.02 0.52 -0.75 4.18 4.10 1a4lB1 ILE 550 HB -0.08 0.08 0.09 -0.04 1.89 1.95 1a4lB1 ILE 550 HG12 0.13 -0.01 0.03 -0.04 1.49 1.60 1a4lB1 ILE 550 HG13 -0.10 0.01 0.04 -0.04 1.21 1.12 1a4lB1 ILE 550 HG23 -0.13 -0.02 -0.22 -0.04 0.93 0.52 1a4lB1 ILE 550 HD13 -0.19 -0.04 -0.08 -0.04 0.88 0.52 1a4lB1 GLY 551 H 0.01 0.25 -0.19 -0.55 8.43 7.95 1a4lB1 GLY 551 HA2 0.05 0.13 0.60 -0.51 4.01 4.28 1a4lB1 GLY 551 HA3 0.07 0.07 0.31 -0.51 4.01 3.95 1a4lB1 MET 552 H 0.16 0.56 0.31 -0.55 8.47 8.96 1a4lB1 MET 552 HA 0.11 0.13 0.93 -0.75 4.52 4.93 1a4lB1 MET 552 HB2 0.25 -0.05 0.07 -0.04 2.15 2.37 1a4lB1 MET 552 HB3 0.11 0.05 -0.07 -0.04 2.03 2.08 1a4lB1 MET 552 HG2 0.13 0.04 -0.06 -0.04 2.63 2.69 1a4lB1 MET 552 HG3 0.14 0.10 -0.11 -0.04 2.56 2.65 1a4lB1 MET 552 HE3 0.11 0.00 -0.06 -0.04 2.10 2.11 1a4lB1 ASP 553 H 0.09 0.11 0.17 -0.55 8.40 8.22 1a4lB1 ASP 553 HA 0.18 0.16 0.66 -0.75 4.63 4.87 1a4lB1 ASP 553 HB2 0.09 0.06 0.09 -0.04 2.71 2.91 1a4lB1 ASP 553 HB3 0.08 -0.02 0.06 -0.04 2.70 2.78 1a4lB1 LYS 554 H 0.04 0.06 0.13 -0.55 8.42 8.10 1a4lB1 LYS 554 HA -0.00 0.23 0.90 -0.75 4.32 4.69 1a4lB1 LYS 554 HB2 -0.00 0.00 0.00 -0.04 1.87 1.83 1a4lB1 LYS 554 HB3 -0.02 0.05 0.09 -0.04 1.79 1.87 1a4lB1 LYS 554 HG2 0.08 0.11 -0.26 -0.04 1.46 1.35 1a4lB1 LYS 554 HG3 0.06 -0.12 -0.17 -0.04 1.46 1.19 1a4lB1 LYS 554 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1a4lB1 LYS 554 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1a4lB1 LYS 554 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 1a4lB1 LYS 554 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 1a4lB1 PRO 555 HA -0.28 0.12 0.52 -0.51 4.44 4.29 1a4lB1 PRO 555 HB2 -0.25 -0.05 0.12 -0.04 2.28 2.06 1a4lB1 PRO 555 HB3 -0.37 0.10 0.10 -0.04 2.02 1.80 1a4lB1 PRO 555 HG2 -0.66 -0.02 0.11 -0.04 2.03 1.42 1a4lB1 PRO 555 HG3 -1.44 0.10 -0.01 -0.04 2.03 0.64 1a4lB1 PRO 555 HD2 -0.18 0.06 0.20 -0.04 3.68 3.72 1a4lB1 PRO 555 HD3 -0.31 0.15 0.21 -0.04 3.65 3.66 1a4lB1 LEU 556 H -0.07 0.57 0.14 -0.55 8.37 8.46 1a4lB1 LEU 556 HA -0.02 0.16 0.82 -0.75 4.35 4.55 1a4lB1 LEU 556 HB2 0.06 -0.01 0.24 -0.04 1.64 1.89 1a4lB1 LEU 556 HB3 0.03 -0.15 0.20 -0.04 1.64 1.68 1a4lB1 LEU 556 HG 0.03 0.20 -0.08 -0.04 1.64 1.74 1a4lB1 LEU 556 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 1a4lB1 LEU 556 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1a4lB1 SER 557 H 0.06 0.23 0.30 -0.55 8.46 8.50 1a4lB1 SER 557 HA 0.01 0.41 0.62 -0.75 4.49 4.78 1a4lB1 SER 557 HB2 0.01 -0.05 0.17 -0.04 3.95 4.05 1a4lB1 SER 557 HB3 0.00 0.22 -0.17 -0.04 3.93 3.94 1a4lB1 LEU 558 H 0.05 0.21 0.17 -0.55 8.37 8.26 1a4lB1 LEU 558 HA 0.22 0.08 0.51 -0.75 4.35 4.41 1a4lB1 LEU 558 HB2 0.07 0.07 0.10 -0.04 1.64 1.84 1a4lB1 LEU 558 HB3 0.07 -0.00 0.12 -0.04 1.64 1.79 1a4lB1 LEU 558 HG 0.14 -0.03 -0.12 -0.04 1.64 1.59 1a4lB1 LEU 558 HD13 0.28 0.01 0.04 -0.04 0.93 1.22 1a4lB1 LEU 558 HD23 0.06 0.02 0.07 -0.04 0.89 1.00 1a4lB1 PRO 559 HA 0.05 0.04 0.41 -0.51 4.44 4.44 1a4lB1 PRO 559 HB2 0.02 0.10 -0.02 -0.04 2.28 2.33 1a4lB1 PRO 559 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 1a4lB1 PRO 559 HG2 0.01 0.13 0.03 -0.04 2.03 2.16 1a4lB1 PRO 559 HG3 0.03 -0.05 0.01 -0.04 2.03 1.98 1a4lB1 PRO 559 HD2 0.04 0.14 0.05 -0.04 3.68 3.86 1a4lB1 PRO 559 HD3 0.05 0.02 0.15 -0.04 3.65 3.82 1a4lB1 GLY 560 H 0.06 0.08 -0.33 -0.55 8.43 7.70 1a4lB1 GLY 560 HA2 0.02 0.10 0.40 -0.51 4.01 4.01 1a4lB1 GLY 560 HA3 0.06 0.05 0.30 -0.51 4.01 3.91 1a4lB1 PHE 561 H 0.25 0.51 -0.07 -0.55 8.34 8.48 1a4lB1 PHE 561 HA 0.07 0.15 0.45 -0.75 4.62 4.53 1a4lB1 PHE 561 HB2 0.17 0.04 0.03 -0.04 3.15 3.35 1a4lB1 PHE 561 HB3 0.13 0.04 0.20 -0.04 3.06 3.39 1a4lB1 PHE 561 HD2 0.03 0.07 -0.02 -0.04 7.28 7.31 1a4lB1 PHE 561 HE2 -0.09 -0.05 -0.06 -0.04 7.38 7.15 1a4lB1 PHE 561 HZ 0.29 -0.06 -0.09 -0.04 7.32 7.42 1a4lB1 LEU 562 H 0.08 0.56 -0.08 -0.55 8.37 8.38 1a4lB1 LEU 562 HA -0.38 -0.00 0.41 -0.75 4.35 3.63 1a4lB1 LEU 562 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 1a4lB1 LEU 562 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.54 1a4lB1 LEU 562 HG 0.35 0.14 0.04 -0.04 1.64 2.13 1a4lB1 LEU 562 HD13 0.09 -0.02 -0.26 -0.04 0.93 0.70 1a4lB1 LEU 562 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1a4lB1 ALA 563 H -0.06 0.39 -0.55 -0.55 8.40 7.64 1a4lB1 ALA 563 HA -0.02 0.02 0.63 -0.75 4.34 4.21 1a4lB1 ALA 563 HB3 -0.07 0.06 0.11 -0.04 1.41 1.46 1a4lB1 LYS 564 H -0.14 0.44 -0.13 -0.55 8.42 8.04 1a4lB1 LYS 564 HA -0.17 0.08 0.39 -0.75 4.32 3.87 1a4lB1 LYS 564 HB2 -0.28 0.02 0.16 -0.04 1.87 1.73 1a4lB1 LYS 564 HB3 -0.01 0.06 0.18 -0.04 1.79 1.97 1a4lB1 LYS 564 HG2 -0.03 0.04 0.20 -0.04 1.46 1.63 1a4lB1 LYS 564 HG3 0.02 -0.02 0.11 -0.04 1.46 1.54 1a4lB1 LYS 564 HD2 0.21 0.03 0.17 -0.04 1.69 2.06 1a4lB1 LYS 564 HD3 0.07 -0.13 0.04 -0.04 1.68 1.63 1a4lB1 LYS 564 HE2 0.09 -0.17 -0.05 -0.04 2.99 2.82 1a4lB1 LYS 564 HE3 0.10 0.14 -0.27 -0.04 2.99 2.92 1a4lB1 PHE 565 H 0.04 0.21 -0.60 -0.55 8.34 7.44 1a4lB1 PHE 565 HA -0.65 0.05 0.45 -0.75 4.62 3.72 1a4lB1 PHE 565 HB2 -0.10 0.18 0.06 -0.04 3.15 3.25 1a4lB1 PHE 565 HB3 -0.39 -0.05 0.01 -0.04 3.06 2.60 1a4lB1 PHE 565 HD2 -0.29 0.08 0.02 -0.04 7.28 7.05 1a4lB1 PHE 565 HE2 -0.35 -0.07 -0.24 -0.04 7.38 6.68 1a4lB1 PHE 565 HZ 0.09 -0.08 -0.11 -0.04 7.32 7.17 1a4lB1 ASP 566 H -0.10 0.52 -0.17 -0.55 8.40 8.09 1a4lB1 ASP 566 HA -0.12 -0.01 0.41 -0.75 4.63 4.15 1a4lB1 ASP 566 HB2 -0.20 0.13 0.09 -0.04 2.71 2.68 1a4lB1 ASP 566 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 1a4lB1 TYR 567 H -0.16 0.25 -0.38 -0.55 8.29 7.45 1a4lB1 TYR 567 HA -0.03 0.07 0.42 -0.75 4.56 4.26 1a4lB1 TYR 567 HB2 0.06 0.22 0.19 -0.04 3.06 3.49 1a4lB1 TYR 567 HB3 0.06 -0.06 -0.00 -0.04 2.98 2.94 1a4lB1 TYR 567 HD2 0.01 0.05 0.06 -0.04 7.15 7.22 1a4lB1 TYR 567 HE2 0.01 0.08 0.01 -0.04 6.85 6.91 1a4lB1 TYR 568 H -0.26 0.14 -0.04 -0.55 8.29 7.57 1a4lB1 TYR 568 HA -0.06 0.28 0.93 -0.75 4.56 4.96 1a4lB1 TYR 568 HB2 -0.06 -0.06 0.02 -0.04 3.06 2.92 1a4lB1 TYR 568 HB3 -0.04 -0.01 -0.06 -0.04 2.98 2.83 1a4lB1 TYR 568 HD2 -0.07 -0.02 -0.10 -0.04 7.15 6.93 1a4lB1 TYR 568 HE2 -0.21 0.10 -0.03 -0.04 6.85 6.67 1a4lB1 MET 569 H -0.95 0.51 0.08 -0.55 8.47 7.56 1a4lB1 MET 569 HA -0.48 -0.06 0.50 -0.75 4.52 3.73 1a4lB1 MET 569 HB2 -2.06 0.21 0.14 -0.04 2.15 0.40 1a4lB1 MET 569 HB3 -2.25 -0.02 0.03 -0.04 2.03 -0.25 1a4lB1 MET 569 HG2 -0.87 0.04 0.16 -0.04 2.63 1.93 1a4lB1 MET 569 HG3 -0.56 -0.10 0.04 -0.04 2.56 1.90 1a4lB1 MET 569 HE3 0.20 -0.02 -0.01 -0.04 2.10 2.23 1a4lB1 PRO 570 HA -0.03 0.06 0.33 -0.51 4.44 4.29 1a4lB1 PRO 570 HB2 -0.02 0.06 -0.09 -0.04 2.28 2.19 1a4lB1 PRO 570 HB3 0.07 0.08 0.05 -0.04 2.02 2.18 1a4lB1 PRO 570 HG2 -0.00 0.17 0.04 -0.04 2.03 2.20 1a4lB1 PRO 570 HG3 0.10 -0.08 0.06 -0.04 2.03 2.07 1a4lB1 PRO 570 HD2 -0.27 0.15 -0.42 -0.04 3.68 3.10 1a4lB1 PRO 570 HD3 -0.76 0.01 0.03 -0.04 3.65 2.90 1a4lB1 VAL 571 H -0.08 0.28 -0.52 -0.55 8.24 7.37 1a4lB1 VAL 571 HA 0.03 0.13 0.46 -0.75 4.13 3.99 1a4lB1 VAL 571 HB 0.06 0.12 0.05 -0.04 2.12 2.31 1a4lB1 VAL 571 HG13 0.14 0.03 -0.27 -0.04 0.97 0.84 1a4lB1 VAL 571 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 1a4lB1 ILE 572 H -0.07 0.25 -0.11 -0.55 8.25 7.76 1a4lB1 ILE 572 HA -0.18 0.07 0.74 -0.75 4.18 4.05 1a4lB1 ILE 572 HB -0.04 0.03 0.12 -0.04 1.89 1.96 1a4lB1 ILE 572 HG12 0.05 0.11 -0.07 -0.04 1.49 1.55 1a4lB1 ILE 572 HG13 0.07 -0.07 -0.07 -0.04 1.21 1.10 1a4lB1 ILE 572 HG23 -0.07 -0.04 -0.22 -0.04 0.93 0.55 1a4lB1 ILE 572 HD13 -0.06 -0.00 -0.15 -0.04 0.88 0.63 1a4lB1 ALA 573 H -0.06 0.48 0.10 -0.55 8.40 8.38 1a4lB1 ALA 573 HA 0.05 -0.09 0.41 -0.75 4.34 3.95 1a4lB1 ALA 573 HB3 0.24 0.04 -0.04 -0.04 1.41 1.61 1a4lB1 GLY 574 H 0.03 0.61 0.20 -0.55 8.43 8.73 1a4lB1 GLY 574 HA2 0.02 -0.16 0.31 -0.51 4.01 3.66 1a4lB1 GLY 574 HA3 0.04 0.15 0.38 -0.51 4.01 4.07 1a4lB1 CYS 575 H -0.04 0.36 -0.20 -0.55 8.50 8.08 1a4lB1 CYS 575 HA -0.01 0.14 0.93 -0.75 4.58 4.90 1a4lB1 CYS 575 HB2 -0.04 0.26 -0.11 -0.04 2.97 3.03 1a4lB1 CYS 575 HB3 -0.20 0.02 0.16 -0.04 2.97 2.91 1a4lB1 ARG 576 H -0.00 0.24 0.06 -0.55 8.46 8.20 1a4lB1 ARG 576 HA -0.02 0.06 0.37 -0.75 4.34 3.99 1a4lB1 ARG 576 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 1a4lB1 ARG 576 HB3 0.01 0.05 0.01 -0.04 1.80 1.82 1a4lB1 ARG 576 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.61 1a4lB1 ARG 576 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1a4lB1 ARG 576 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 1a4lB1 ARG 576 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1a4lB1 GLU 577 H 0.04 0.17 -0.04 -0.55 8.60 8.21 1a4lB1 GLU 577 HA 0.04 0.08 0.36 -0.75 4.29 4.02 1a4lB1 GLU 577 HB2 0.12 0.04 0.09 -0.04 2.09 2.30 1a4lB1 GLU 577 HB3 0.10 0.01 0.11 -0.04 1.99 2.16 1a4lB1 GLU 577 HG2 0.30 -0.00 -0.02 -0.04 2.34 2.57 1a4lB1 GLU 577 HG3 0.48 0.03 -0.32 -0.04 2.34 2.48 1a4lB1 ALA 578 H -0.17 0.15 -0.43 -0.55 8.40 7.40 1a4lB1 ALA 578 HA -0.46 0.02 0.45 -0.75 4.34 3.60 1a4lB1 ALA 578 HB3 -0.96 0.08 0.11 -0.04 1.41 0.59 1a4lB1 ILE 579 H -0.12 0.60 0.00 -0.55 8.25 8.19 1a4lB1 ILE 579 HA -0.09 -0.00 0.30 -0.75 4.18 3.63 1a4lB1 ILE 579 HB -0.05 0.07 0.12 -0.04 1.89 1.99 1a4lB1 ILE 579 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.31 1a4lB1 ILE 579 HG13 -0.08 0.37 0.08 -0.04 1.21 1.54 1a4lB1 ILE 579 HG23 -0.07 -0.04 -0.15 -0.04 0.93 0.63 1a4lB1 ILE 579 HD13 -0.02 -0.05 -0.11 -0.04 0.88 0.66 1a4lB1 LYS 580 H -0.03 0.46 -0.22 -0.55 8.42 8.08 1a4lB1 LYS 580 HA 0.00 0.16 0.42 -0.75 4.32 4.14 1a4lB1 LYS 580 HB2 0.01 0.10 0.13 -0.04 1.87 2.06 1a4lB1 LYS 580 HB3 0.03 0.00 -0.03 -0.04 1.79 1.75 1a4lB1 LYS 580 HG2 0.03 -0.05 0.14 -0.04 1.46 1.53 1a4lB1 LYS 580 HG3 0.00 -0.03 0.12 -0.04 1.46 1.51 1a4lB1 LYS 580 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1a4lB1 LYS 580 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1a4lB1 LYS 580 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 1a4lB1 LYS 580 HE3 0.03 -0.03 -0.15 -0.04 2.99 2.80 1a4lB1 ARG 581 H 0.03 0.51 -0.14 -0.55 8.46 8.31 1a4lB1 ARG 581 HA 0.12 -0.00 0.38 -0.75 4.34 4.08 1a4lB1 ARG 581 HB2 0.16 0.22 0.20 -0.04 1.90 2.44 1a4lB1 ARG 581 HB3 0.16 0.02 0.18 -0.04 1.80 2.12 1a4lB1 ARG 581 HG2 0.14 -0.09 -0.03 -0.04 1.67 1.65 1a4lB1 ARG 581 HG3 0.09 0.01 0.02 -0.04 1.67 1.76 1a4lB1 ARG 581 HD2 0.36 0.03 -0.03 -0.04 3.22 3.54 1a4lB1 ARG 581 HD3 0.12 -0.07 -0.06 -0.04 3.22 3.17 1a4lB1 ILE 582 H 0.03 0.68 -0.02 -0.55 8.25 8.39 1a4lB1 ILE 582 HA 0.10 -0.07 0.31 -0.75 4.18 3.77 1a4lB1 ILE 582 HB 0.05 -0.01 0.01 -0.04 1.89 1.90 1a4lB1 ILE 582 HG12 -0.04 0.23 0.07 -0.04 1.49 1.70 1a4lB1 ILE 582 HG13 -0.05 0.03 -0.14 -0.04 1.21 1.01 1a4lB1 ILE 582 HG23 0.03 0.02 0.02 -0.04 0.93 0.95 1a4lB1 ILE 582 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 1a4lB1 ALA 583 H 0.04 0.32 -0.60 -0.55 8.40 7.62 1a4lB1 ALA 583 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 1a4lB1 ALA 583 HB3 -0.01 0.06 0.15 -0.04 1.41 1.57 1a4lB1 TYR 584 H 0.23 0.57 0.09 -0.55 8.29 8.63 1a4lB1 TYR 584 HA 0.14 0.14 0.40 -0.75 4.56 4.49 1a4lB1 TYR 584 HB2 0.07 -0.00 0.18 -0.04 3.06 3.26 1a4lB1 TYR 584 HB3 0.09 0.05 0.18 -0.04 2.98 3.26 1a4lB1 TYR 584 HD2 0.09 0.01 -0.11 -0.04 7.15 7.10 1a4lB1 TYR 584 HE2 0.08 0.03 -0.18 -0.04 6.85 6.74 1a4lB1 GLU 585 H 0.23 0.69 -0.09 -0.55 8.60 8.89 1a4lB1 GLU 585 HA 0.03 0.03 0.40 -0.75 4.29 4.00 1a4lB1 GLU 585 HB2 0.11 0.08 0.02 -0.04 2.09 2.27 1a4lB1 GLU 585 HB3 0.05 -0.08 0.00 -0.04 1.99 1.92 1a4lB1 GLU 585 HG2 0.19 -0.01 -0.01 -0.04 2.34 2.47 1a4lB1 GLU 585 HG3 0.22 0.19 0.00 -0.04 2.34 2.71 1a4lB1 PHE 586 H 0.20 0.42 -0.41 -0.55 8.34 7.99 1a4lB1 PHE 586 HA -0.03 0.00 0.43 -0.75 4.62 4.26 1a4lB1 PHE 586 HB2 -0.00 0.13 0.15 -0.04 3.15 3.38 1a4lB1 PHE 586 HB3 -0.01 0.25 0.18 -0.04 3.06 3.43 1a4lB1 PHE 586 HD2 0.00 0.12 -0.10 -0.04 7.28 7.26 1a4lB1 PHE 586 HE2 0.01 -0.02 -0.20 -0.04 7.38 7.13 1a4lB1 PHE 586 HZ 0.01 -0.05 -0.20 -0.04 7.32 7.04 1a4lB1 VAL 587 H 0.08 0.43 -0.20 -0.55 8.24 8.00 1a4lB1 VAL 587 HA -0.13 -0.01 0.23 -0.75 4.13 3.46 1a4lB1 VAL 587 HB 0.08 0.11 0.09 -0.04 2.12 2.36 1a4lB1 VAL 587 HG13 0.15 -0.01 -0.36 -0.04 0.97 0.71 1a4lB1 VAL 587 HG23 0.13 0.07 0.04 -0.04 0.95 1.14 1a4lB1 GLU 588 H -0.40 0.32 -0.28 -0.55 8.60 7.69 1a4lB1 GLU 588 HA -1.27 0.06 0.43 -0.75 4.29 2.75 1a4lB1 GLU 588 HB2 -1.45 0.02 0.09 -0.04 2.09 0.71 1a4lB1 GLU 588 HB3 -0.46 0.10 0.12 -0.04 1.99 1.71 1a4lB1 GLU 588 HG2 -0.43 -0.02 -0.20 -0.04 2.34 1.65 1a4lB1 GLU 588 HG3 -0.95 0.02 0.03 -0.04 2.34 1.39 1a4lB1 MET 589 H -0.31 0.58 -0.13 -0.55 8.47 8.06 1a4lB1 MET 589 HA -0.21 -0.03 0.35 -0.75 4.52 3.87 1a4lB1 MET 589 HB2 -0.35 0.25 0.22 -0.04 2.15 2.23 1a4lB1 MET 589 HB3 -0.22 -0.11 -0.07 -0.04 2.03 1.60 1a4lB1 MET 589 HG2 -0.10 -0.07 -0.01 -0.04 2.63 2.41 1a4lB1 MET 589 HG3 -0.11 0.11 0.00 -0.04 2.56 2.52 1a4lB1 MET 589 HE3 -0.02 -0.03 -0.08 -0.04 2.10 1.93 1a4lB1 LYS 590 H -0.47 0.56 -0.16 -0.55 8.42 7.79 1a4lB1 LYS 590 HA -0.22 -0.09 0.37 -0.75 4.32 3.63 1a4lB1 LYS 590 HB2 -0.34 0.16 0.02 -0.04 1.87 1.67 1a4lB1 LYS 590 HB3 -0.19 -0.02 -0.10 -0.04 1.79 1.43 1a4lB1 LYS 590 HG2 -1.10 0.12 -0.05 -0.04 1.46 0.40 1a4lB1 LYS 590 HG3 -0.48 -0.04 -0.12 -0.04 1.46 0.77 1a4lB1 LYS 590 HD2 -0.11 -0.02 -0.07 -0.04 1.69 1.44 1a4lB1 LYS 590 HD3 -0.21 -0.01 -0.08 -0.04 1.68 1.34 1a4lB1 LYS 590 HE2 -0.27 0.06 -0.10 -0.04 2.99 2.63 1a4lB1 LYS 590 HE3 0.03 -0.02 -0.12 -0.04 2.99 2.84 1a4lB1 ALA 591 H -0.24 0.63 -0.10 -0.55 8.40 8.14 1a4lB1 ALA 591 HA -0.07 0.14 0.35 -0.75 4.34 4.00 1a4lB1 ALA 591 HB3 -0.12 0.03 0.14 -0.04 1.41 1.42 1a4lB1 LYS 592 H -0.20 0.53 -0.16 -0.55 8.42 8.04 1a4lB1 LYS 592 HA -0.10 0.04 0.30 -0.75 4.32 3.81 1a4lB1 LYS 592 HB2 -0.14 0.12 0.07 -0.04 1.87 1.88 1a4lB1 LYS 592 HB3 -0.10 -0.09 0.09 -0.04 1.79 1.65 1a4lB1 LYS 592 HG2 -0.11 -0.03 0.03 -0.04 1.46 1.31 1a4lB1 LYS 592 HG3 -0.21 0.19 0.08 -0.04 1.46 1.47 1a4lB1 LYS 592 HD2 -0.13 -0.03 -0.03 -0.04 1.69 1.46 1a4lB1 LYS 592 HD3 -0.09 -0.05 0.00 -0.04 1.68 1.51 1a4lB1 LYS 592 HE2 -0.09 0.01 -0.01 -0.04 2.99 2.86 1a4lB1 LYS 592 HE3 -0.17 0.00 -0.04 -0.04 2.99 2.75 1a4lB1 GLU 593 H -0.13 0.45 -0.49 -0.55 8.60 7.89 1a4lB1 GLU 593 HA -0.10 0.04 0.68 -0.75 4.29 4.16 1a4lB1 GLU 593 HB2 -0.11 0.17 0.18 -0.04 2.09 2.28 1a4lB1 GLU 593 HB3 -0.10 -0.13 0.13 -0.04 1.99 1.85 1a4lB1 GLU 593 HG2 -0.08 -0.13 0.08 -0.04 2.34 2.17 1a4lB1 GLU 593 HG3 -0.10 0.22 -0.01 -0.04 2.34 2.41 1a4lB1 GLY 594 H -0.09 0.59 -0.27 -0.55 8.43 8.11 1a4lB1 GLY 594 HA2 -0.07 0.07 0.23 -0.51 4.01 3.74 1a4lB1 GLY 594 HA3 -0.10 0.06 0.47 -0.51 4.01 3.93 1a4lB1 VAL 595 H -0.07 0.36 -0.14 -0.55 8.24 7.84 1a4lB1 VAL 595 HA 0.00 0.02 0.63 -0.75 4.13 4.02 1a4lB1 VAL 595 HB -0.08 0.05 -0.08 -0.04 2.12 1.98 1a4lB1 VAL 595 HG13 -0.01 -0.03 -0.30 -0.04 0.97 0.59 1a4lB1 VAL 595 HG23 -0.04 -0.03 -0.16 -0.04 0.95 0.68 1a4lB1 VAL 596 H 0.05 0.56 0.38 -0.55 8.24 8.67 1a4lB1 VAL 596 HA 0.03 0.22 0.90 -0.75 4.13 4.52 1a4lB1 VAL 596 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 1a4lB1 VAL 596 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 1a4lB1 VAL 596 HG23 0.04 0.01 0.00 -0.04 0.95 0.97 1a4lB1 TYR 597 H 0.11 0.25 0.20 -0.55 8.29 8.29 1a4lB1 TYR 597 HA 0.03 0.42 0.78 -0.75 4.56 5.03 1a4lB1 TYR 597 HB2 0.01 0.06 -0.02 -0.04 3.06 3.07 1a4lB1 TYR 597 HB3 0.02 -0.08 0.07 -0.04 2.98 2.95 1a4lB1 TYR 597 HD2 0.02 0.01 -0.09 -0.04 7.15 7.05 1a4lB1 TYR 597 HE2 0.01 -0.03 -0.19 -0.04 6.85 6.60 1a4lB1 VAL 598 H -0.54 0.54 0.30 -0.55 8.24 7.98 1a4lB1 VAL 598 HA -0.24 0.27 1.00 -0.75 4.13 4.41 1a4lB1 VAL 598 HB 0.07 -0.04 -0.21 -0.04 2.12 1.90 1a4lB1 VAL 598 HG13 0.15 -0.03 -0.12 -0.04 0.97 0.93 1a4lB1 VAL 598 HG23 -0.05 0.04 -0.33 -0.04 0.95 0.57 1a4lB1 GLU 599 H -0.09 0.44 0.16 -0.55 8.60 8.56 1a4lB1 GLU 599 HA -0.06 0.39 0.89 -0.75 4.29 4.76 1a4lB1 GLU 599 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.08 1a4lB1 GLU 599 HB3 0.03 -0.01 -0.15 -0.04 1.99 1.82 1a4lB1 GLU 599 HG2 0.11 0.04 -0.15 -0.04 2.34 2.29 1a4lB1 GLU 599 HG3 -0.17 -0.01 -0.35 -0.04 2.34 1.77 1a4lB1 VAL 600 H -0.01 0.63 0.32 -0.55 8.24 8.62 1a4lB1 VAL 600 HA -0.10 0.20 0.90 -0.75 4.13 4.38 1a4lB1 VAL 600 HB -0.20 -0.06 -0.12 -0.04 2.12 1.70 1a4lB1 VAL 600 HG13 -0.96 -0.03 -0.09 -0.04 0.97 -0.16 1a4lB1 VAL 600 HG23 -0.09 0.06 -0.07 -0.04 0.95 0.80 1a4lB1 ARG 601 H -0.13 0.55 0.43 -0.55 8.46 8.76 1a4lB1 ARG 601 HA 0.04 0.48 1.12 -0.75 4.34 5.23 1a4lB1 ARG 601 HB2 -0.09 -0.05 -0.11 -0.04 1.90 1.61 1a4lB1 ARG 601 HB3 -0.11 0.07 -0.19 -0.04 1.80 1.53 1a4lB1 ARG 601 HG2 -0.53 0.23 -0.09 -0.04 1.67 1.24 1a4lB1 ARG 601 HG3 -1.08 -0.13 -0.23 -0.04 1.67 0.19 1a4lB1 ARG 601 HD2 -0.77 -0.07 -0.21 -0.04 3.22 2.13 1a4lB1 ARG 601 HD3 -0.17 -0.05 -0.22 -0.04 3.22 2.75 1a4lB1 TYR 602 H -0.06 0.59 0.34 -0.55 8.29 8.61 1a4lB1 TYR 602 HA 0.16 -0.03 0.37 -0.75 4.56 4.32 1a4lB1 TYR 602 HB2 0.07 0.01 0.04 -0.04 3.06 3.14 1a4lB1 TYR 602 HB3 0.02 0.03 -0.07 -0.04 2.98 2.92 1a4lB1 TYR 602 HD2 -0.02 0.01 -0.36 -0.04 7.15 6.73 1a4lB1 TYR 602 HE2 -0.06 0.01 -0.18 -0.04 6.85 6.58 1a4lB1 SER 603 H 0.18 0.17 0.10 -0.55 8.46 8.36 1a4lB1 SER 603 HA -0.06 0.25 0.93 -0.75 4.49 4.87 1a4lB1 SER 603 HB2 0.11 0.05 0.04 -0.04 3.95 4.10 1a4lB1 SER 603 HB3 0.14 0.00 0.18 -0.04 3.93 4.21 1a4lB1 PRO 604 HA 0.06 0.10 0.44 -0.51 4.44 4.53 1a4lB1 PRO 604 HB2 -0.25 0.16 0.08 -0.04 2.28 2.23 1a4lB1 PRO 604 HB3 -0.18 0.05 0.06 -0.04 2.02 1.92 1a4lB1 PRO 604 HG2 -0.24 -0.01 0.07 -0.04 2.03 1.82 1a4lB1 PRO 604 HG3 -0.22 0.11 0.07 -0.04 2.03 1.95 1a4lB1 PRO 604 HD2 -0.12 0.14 0.35 -0.04 3.68 4.00 1a4lB1 PRO 604 HD3 -0.55 0.25 0.17 -0.04 3.65 3.48 1a4lB1 HIS 605 H -0.08 0.09 -0.29 -0.55 8.41 7.58 1a4lB1 HIS 605 HA -0.46 0.14 0.46 -0.75 4.63 4.01 1a4lB1 HIS 605 HB2 -1.03 -0.05 0.05 -0.04 3.26 2.19 1a4lB1 HIS 605 HB3 -2.19 0.08 0.01 -0.04 3.20 1.06 1a4lB1 HIS 605 HD2 -1.11 0.05 0.06 -0.04 6.97 5.92 1a4lB1 HIS 605 HE1 -0.09 0.05 -0.03 -0.04 7.75 7.65 1a4lB1 LEU 606 H -0.00 0.13 -0.25 -0.55 8.37 7.70 1a4lB1 LEU 606 HA -0.00 0.20 0.53 -0.75 4.35 4.32 1a4lB1 LEU 606 HB2 0.25 0.03 0.06 -0.04 1.64 1.94 1a4lB1 LEU 606 HB3 0.51 0.05 0.13 -0.04 1.64 2.29 1a4lB1 LEU 606 HG 0.20 -0.12 -0.00 -0.04 1.64 1.68 1a4lB1 LEU 606 HD13 0.21 -0.02 0.01 -0.04 0.93 1.08 1a4lB1 LEU 606 HD23 0.06 0.03 -0.04 -0.04 0.89 0.90 1a4lB1 LEU 607 H 0.04 0.16 -0.58 -0.55 8.37 7.44 1a4lB1 LEU 607 HA 0.18 0.18 0.79 -0.75 4.35 4.75 1a4lB1 LEU 607 HB2 0.14 -0.01 -0.05 -0.04 1.64 1.68 1a4lB1 LEU 607 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.57 1a4lB1 LEU 607 HG 0.03 0.00 -0.07 -0.04 1.64 1.56 1a4lB1 LEU 607 HD13 0.11 0.01 -0.09 -0.04 0.93 0.92 1a4lB1 LEU 607 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 1a4lB1 ALA 608 H -0.03 0.13 -0.23 -0.55 8.40 7.73 1a4lB1 ALA 608 HA -0.02 0.05 0.62 -0.75 4.34 4.24 1a4lB1 ALA 608 HB3 -0.13 0.05 -0.04 -0.04 1.41 1.25 1a4lB1 ASN 609 H -0.02 0.53 0.21 -0.55 8.53 8.71 1a4lB1 ASN 609 HA 0.01 0.21 0.61 -0.75 4.76 4.85 1a4lB1 ASN 609 HB2 0.04 0.15 0.03 -0.04 2.88 3.06 1a4lB1 ASN 609 HB3 0.05 0.08 -0.35 -0.04 2.79 2.52 1a4lB1 ASN 609 HD21 0.02 -0.15 0.12 -0.04 7.03 6.97 1a4lB1 ASN 609 HD22 0.03 0.21 0.04 -0.04 7.74 7.98 1a4lB1 SER 610 H -0.03 0.35 0.02 -0.55 8.46 8.25 1a4lB1 SER 610 HA 0.00 0.11 0.51 -0.75 4.49 4.36 1a4lB1 SER 610 HB2 -0.00 0.11 -0.63 -0.04 3.95 3.39 1a4lB1 SER 610 HB3 -0.02 -0.10 -0.67 -0.04 3.93 3.11 1a4lB1 LYS 611 H 0.00 0.19 0.04 -0.55 8.42 8.10 1a4lB1 LYS 611 HA 0.01 0.04 0.28 -0.75 4.32 3.90 1a4lB1 LYS 611 HB2 -0.03 0.13 -0.00 -0.04 1.87 1.92 1a4lB1 LYS 611 HB3 -0.01 -0.02 0.23 -0.04 1.79 1.95 1a4lB1 LYS 611 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1a4lB1 LYS 611 HG3 -0.01 -0.02 -0.17 -0.04 1.46 1.23 1a4lB1 LYS 611 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 1a4lB1 LYS 611 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1a4lB1 LYS 611 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1a4lB1 LYS 611 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1a4lB1 VAL 612 H 0.02 0.26 -0.27 -0.55 8.24 7.70 1a4lB1 VAL 612 HA 0.01 0.08 0.59 -0.75 4.13 4.05 1a4lB1 VAL 612 HB 0.00 0.05 -0.16 -0.04 2.12 1.97 1a4lB1 VAL 612 HG13 -0.25 0.05 -0.08 -0.04 0.97 0.65 1a4lB1 VAL 612 HG23 -0.12 0.00 -0.41 -0.04 0.95 0.38 1a4lB1 ASP 613 H 0.32 0.10 -0.07 -0.55 8.40 8.20 1a4lB1 ASP 613 HA 0.10 0.07 0.30 -0.75 4.63 4.35 1a4lB1 ASP 613 HB2 0.13 -0.03 0.04 -0.04 2.71 2.81 1a4lB1 ASP 613 HB3 0.13 0.02 0.07 -0.04 2.70 2.88 1a4lB1 PRO 614 HA 0.03 0.13 0.66 -0.51 4.44 4.75 1a4lB1 PRO 614 HB2 0.01 -0.02 0.08 -0.04 2.28 2.30 1a4lB1 PRO 614 HB3 -0.05 0.06 0.06 -0.04 2.02 2.05 1a4lB1 PRO 614 HG2 -0.25 -0.01 0.04 -0.04 2.03 1.77 1a4lB1 PRO 614 HG3 -0.07 0.06 0.02 -0.04 2.03 1.99 1a4lB1 PRO 614 HD2 0.33 0.04 0.02 -0.04 3.68 4.03 1a4lB1 PRO 614 HD3 0.10 0.02 0.08 -0.04 3.65 3.81 1a4lB1 MET 615 H 0.05 0.33 0.12 -0.55 8.47 8.42 1a4lB1 MET 615 HA 0.04 0.05 0.26 -0.75 4.52 4.12 1a4lB1 MET 615 HB2 0.03 0.01 0.06 -0.04 2.15 2.21 1a4lB1 MET 615 HB3 0.02 -0.08 0.05 -0.04 2.03 1.98 1a4lB1 MET 615 HG2 0.03 0.23 -0.23 -0.04 2.63 2.62 1a4lB1 MET 615 HG3 0.02 0.09 -0.37 -0.04 2.56 2.26 1a4lB1 MET 615 HE3 0.02 -0.01 -0.22 -0.04 2.10 1.85 1a4lB1 PRO 616 HA -0.44 -0.03 0.40 -0.51 4.44 3.86 1a4lB1 PRO 616 HB2 -0.35 0.12 -0.05 -0.04 2.28 1.97 1a4lB1 PRO 616 HB3 -0.90 -0.10 0.09 -0.04 2.02 1.07 1a4lB1 PRO 616 HG2 -0.11 0.26 0.14 -0.04 2.03 2.27 1a4lB1 PRO 616 HG3 -0.01 -0.04 0.00 -0.04 2.03 1.94 1a4lB1 PRO 616 HD2 -0.03 0.20 0.11 -0.04 3.68 3.92 1a4lB1 PRO 616 HD3 0.01 0.05 0.10 -0.04 3.65 3.78 1a4lB1 TRP 617 H -0.78 0.06 0.12 -0.55 7.97 6.83 1a4lB1 TRP 617 HA 0.01 0.01 0.34 -0.75 4.62 4.22 1a4lB1 TRP 617 HB2 0.02 0.13 -0.06 -0.04 3.23 3.27 1a4lB1 TRP 617 HB3 0.01 0.05 0.10 -0.04 3.23 3.35 1a4lB1 TRP 617 HD1 0.02 0.11 -0.27 -0.04 7.22 7.03 1a4lB1 TRP 617 HE1 0.02 0.60 0.15 -0.04 10.20 10.93 1a4lB1 TRP 617 HE3 -0.02 0.07 0.05 -0.04 7.59 7.65 1a4lB1 TRP 617 HZ2 -0.01 -0.08 0.01 -0.04 7.44 7.32 1a4lB1 TRP 617 HZ3 -0.04 -0.01 -0.07 -0.04 7.13 6.97 1a4lB1 TRP 617 HH2 -0.07 -0.06 -0.05 -0.04 7.19 6.98 1a4lB1 ASN 618 H 0.03 0.10 -0.32 -0.55 8.53 7.80 1a4lB1 ASN 618 HA 0.04 -0.00 0.24 -0.75 4.76 4.28 1a4lB1 ASN 618 HB2 0.10 0.19 -0.18 -0.04 2.88 2.94 1a4lB1 ASN 618 HB3 0.06 -0.02 0.12 -0.04 2.79 2.91 1a4lB1 ASN 618 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 1a4lB1 ASN 618 HD22 0.03 0.05 0.04 -0.04 7.74 7.82 1a4lB1 GLN 619 H 0.12 0.32 -0.72 -0.55 8.47 7.65 1a4lB1 GLN 619 HA 0.08 0.02 0.29 -0.75 4.36 4.00 1a4lB1 GLN 619 HB2 0.07 -0.07 -0.13 -0.04 2.15 1.98 1a4lB1 GLN 619 HB3 0.07 0.02 -0.02 -0.04 2.02 2.05 1a4lB1 GLN 619 HG2 0.15 0.05 -0.05 -0.04 2.40 2.51 1a4lB1 GLN 619 HG3 0.24 0.10 -0.10 -0.04 2.39 2.58 1a4lB1 GLN 619 HE21 0.12 0.40 -0.18 -0.04 6.97 7.26 1a4lB1 GLN 619 HE22 0.10 0.09 -0.10 -0.04 7.69 7.75 1a4lB1 THR 620 H 0.05 0.14 0.16 -0.55 8.28 8.08 1a4lB1 THR 620 HA 0.03 0.11 0.77 -0.75 4.39 4.55 1a4lB1 THR 620 HB 0.03 0.01 0.07 -0.04 4.32 4.38 1a4lB1 THR 620 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 1a4lB1 GLU 621 H 0.02 0.06 0.15 -0.55 8.60 8.28 1a4lB1 GLU 621 HA 0.02 0.14 0.46 -0.75 4.29 4.15 1a4lB1 GLU 621 HB2 0.02 -0.04 0.19 -0.04 2.09 2.21 1a4lB1 GLU 621 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1a4lB1 GLU 621 HG2 0.02 0.03 0.10 -0.04 2.34 2.45 1a4lB1 GLU 621 HG3 0.01 -0.03 0.08 -0.04 2.34 2.37 1a4lB1 GLY 622 H 0.01 0.54 0.28 -0.55 8.43 8.73 1a4lB1 GLY 622 HA2 0.01 0.19 0.83 -0.51 4.01 4.54 1a4lB1 GLY 622 HA3 0.02 -0.03 0.40 -0.51 4.01 3.88 1a4lB1 ASP 623 H 0.01 0.11 0.15 -0.55 8.40 8.12 1a4lB1 ASP 623 HA 0.00 0.26 0.96 -0.75 4.63 5.10 1a4lB1 ASP 623 HB2 0.00 -0.01 0.13 -0.04 2.71 2.79 1a4lB1 ASP 623 HB3 0.01 0.07 -0.07 -0.04 2.70 2.67 1a4lB1 VAL 624 H 0.00 0.09 0.01 -0.55 8.24 7.79 1a4lB1 VAL 624 HA -0.01 0.09 0.56 -0.75 4.13 4.01 1a4lB1 VAL 624 HB -0.01 -0.07 0.21 -0.04 2.12 2.21 1a4lB1 VAL 624 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 1a4lB1 VAL 624 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1a4lB1 THR 625 H -0.02 0.21 0.27 -0.55 8.28 8.19 1a4lB1 THR 625 HA -0.06 0.47 0.59 -0.75 4.39 4.64 1a4lB1 THR 625 HB -0.03 -0.16 0.18 -0.04 4.32 4.27 1a4lB1 THR 625 HG23 -0.05 -0.07 0.07 -0.04 1.22 1.14 1a4lB1 PRO 626 HA -0.23 0.17 0.38 -0.51 4.44 4.25 1a4lB1 PRO 626 HB2 -0.40 0.03 0.00 -0.04 2.28 1.87 1a4lB1 PRO 626 HB3 -0.84 -0.07 -0.11 -0.04 2.02 0.96 1a4lB1 PRO 626 HG2 -0.38 0.13 0.11 -0.04 2.03 1.85 1a4lB1 PRO 626 HG3 -0.40 0.03 0.04 -0.04 2.03 1.67 1a4lB1 PRO 626 HD2 -0.14 0.09 0.26 -0.04 3.68 3.85 1a4lB1 PRO 626 HD3 -0.13 0.45 0.24 -0.04 3.65 4.17 1a4lB1 ASP 627 H -0.09 0.13 -0.31 -0.55 8.40 7.57 1a4lB1 ASP 627 HA -0.04 0.12 0.44 -0.75 4.63 4.40 1a4lB1 ASP 627 HB2 -0.00 0.04 0.07 -0.04 2.71 2.78 1a4lB1 ASP 627 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 1a4lB1 ASP 628 H -0.04 0.09 -0.18 -0.55 8.40 7.73 1a4lB1 ASP 628 HA -0.00 0.06 0.31 -0.75 4.63 4.24 1a4lB1 ASP 628 HB2 -0.03 0.18 0.16 -0.04 2.71 2.98 1a4lB1 ASP 628 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.63 1a4lB1 VAL 629 H -0.06 0.36 -0.35 -0.55 8.24 7.64 1a4lB1 VAL 629 HA -0.03 0.05 0.43 -0.75 4.13 3.82 1a4lB1 VAL 629 HB 0.02 -0.03 -0.01 -0.04 2.12 2.06 1a4lB1 VAL 629 HG13 -0.03 0.03 -0.21 -0.04 0.97 0.72 1a4lB1 VAL 629 HG23 0.08 0.07 -0.07 -0.04 0.95 0.99 1a4lB1 VAL 630 H -0.11 0.39 -0.25 -0.55 8.24 7.72 1a4lB1 VAL 630 HA 0.01 -0.00 0.37 -0.75 4.13 3.75 1a4lB1 VAL 630 HB -0.57 0.17 0.20 -0.04 2.12 1.89 1a4lB1 VAL 630 HG13 -0.63 0.01 -0.01 -0.04 0.97 0.30 1a4lB1 VAL 630 HG23 -0.16 0.04 0.09 -0.04 0.95 0.88 1a4lB1 ASP 631 H -0.15 0.37 -0.14 -0.55 8.40 7.93 1a4lB1 ASP 631 HA -0.04 0.07 0.33 -0.75 4.63 4.24 1a4lB1 ASP 631 HB2 0.07 0.02 0.07 -0.04 2.71 2.82 1a4lB1 ASP 631 HB3 0.00 0.11 0.12 -0.04 2.70 2.89 1a4lB1 LEU 632 H -0.04 0.44 -0.27 -0.55 8.37 7.96 1a4lB1 LEU 632 HA -0.01 0.02 0.44 -0.75 4.35 4.05 1a4lB1 LEU 632 HB2 -0.03 0.07 0.15 -0.04 1.64 1.79 1a4lB1 LEU 632 HB3 -0.03 -0.06 -0.12 -0.04 1.64 1.39 1a4lB1 LEU 632 HG -0.01 -0.00 0.03 -0.04 1.64 1.61 1a4lB1 LEU 632 HD13 0.00 0.01 -0.07 -0.04 0.93 0.84 1a4lB1 LEU 632 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1a4lB1 VAL 633 H -0.07 0.64 -0.14 -0.55 8.24 8.12 1a4lB1 VAL 633 HA -0.10 0.06 0.45 -0.75 4.13 3.78 1a4lB1 VAL 633 HB -0.09 0.09 0.13 -0.04 2.12 2.21 1a4lB1 VAL 633 HG13 -0.26 -0.02 -0.17 -0.04 0.97 0.48 1a4lB1 VAL 633 HG23 -0.57 0.02 -0.05 -0.04 0.95 0.30 1a4lB1 ASN 634 H -0.04 0.67 -0.06 -0.55 8.53 8.55 1a4lB1 ASN 634 HA 0.03 -0.02 0.30 -0.75 4.76 4.32 1a4lB1 ASN 634 HB2 0.02 0.08 0.15 -0.04 2.88 3.09 1a4lB1 ASN 634 HB3 0.06 -0.03 -0.02 -0.04 2.79 2.77 1a4lB1 ASN 634 HD21 -0.04 -0.05 0.07 -0.04 7.03 6.97 1a4lB1 ASN 634 HD22 0.19 -0.07 0.03 -0.04 7.74 7.85 1a4lB1 GLN 635 H 0.02 0.46 -0.27 -0.55 8.47 8.13 1a4lB1 GLN 635 HA 0.05 0.02 0.38 -0.75 4.36 4.05 1a4lB1 GLN 635 HB2 0.02 0.10 0.14 -0.04 2.15 2.37 1a4lB1 GLN 635 HB3 0.03 -0.06 -0.00 -0.04 2.02 1.94 1a4lB1 GLN 635 HG2 0.04 -0.05 0.04 -0.04 2.40 2.38 1a4lB1 GLN 635 HG3 0.03 0.43 0.15 -0.04 2.39 2.96 1a4lB1 GLN 635 HE21 0.02 -0.07 -0.08 -0.04 6.97 6.81 1a4lB1 GLN 635 HE22 0.03 0.03 -0.11 -0.04 7.69 7.60 1a4lB1 GLY 636 H 0.04 0.47 -0.12 -0.55 8.43 8.27 1a4lB1 GLY 636 HA2 0.15 -0.01 0.47 -0.51 4.01 4.11 1a4lB1 GLY 636 HA3 0.11 0.11 0.38 -0.51 4.01 4.10 1a4lB1 LEU 637 H 0.05 0.72 -0.13 -0.55 8.37 8.47 1a4lB1 LEU 637 HA 0.10 0.02 0.29 -0.75 4.35 4.01 1a4lB1 LEU 637 HB2 0.05 0.11 0.07 -0.04 1.64 1.83 1a4lB1 LEU 637 HB3 0.08 -0.03 -0.07 -0.04 1.64 1.57 1a4lB1 LEU 637 HG -0.01 0.15 -0.04 -0.04 1.64 1.70 1a4lB1 LEU 637 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.65 1a4lB1 LEU 637 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.85 1a4lB1 GLN 638 H 0.07 0.65 -0.16 -0.55 8.47 8.49 1a4lB1 GLN 638 HA 0.06 0.04 0.44 -0.75 4.36 4.15 1a4lB1 GLN 638 HB2 0.06 0.08 0.18 -0.04 2.15 2.42 1a4lB1 GLN 638 HB3 0.05 -0.06 0.04 -0.04 2.02 2.01 1a4lB1 GLN 638 HG2 0.06 -0.03 0.03 -0.04 2.40 2.42 1a4lB1 GLN 638 HG3 0.06 0.08 0.05 -0.04 2.39 2.54 1a4lB1 GLN 638 HE21 0.07 -0.02 -0.03 -0.04 6.97 6.95 1a4lB1 GLN 638 HE22 0.07 0.01 -0.02 -0.04 7.69 7.70 1a4lB1 GLU 639 H 0.10 0.58 -0.03 -0.55 8.60 8.71 1a4lB1 GLU 639 HA 0.05 0.03 0.46 -0.75 4.29 4.07 1a4lB1 GLU 639 HB2 0.24 0.07 0.17 -0.04 2.09 2.53 1a4lB1 GLU 639 HB3 0.12 -0.05 0.06 -0.04 1.99 2.07 1a4lB1 GLU 639 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1a4lB1 GLU 639 HG3 0.06 0.14 0.13 -0.04 2.34 2.63 1a4lB1 GLY 640 H 0.15 0.58 -0.13 -0.55 8.43 8.49 1a4lB1 GLY 640 HA2 -0.48 -0.01 0.48 -0.51 4.01 3.50 1a4lB1 GLY 640 HA3 -0.09 0.09 0.35 -0.51 4.01 3.85 1a4lB1 GLU 641 H 0.04 0.46 -0.21 -0.55 8.60 8.34 1a4lB1 GLU 641 HA 0.05 0.12 0.52 -0.75 4.29 4.22 1a4lB1 GLU 641 HB2 0.06 0.04 0.20 -0.04 2.09 2.36 1a4lB1 GLU 641 HB3 0.04 0.11 0.23 -0.04 1.99 2.33 1a4lB1 GLU 641 HG2 0.04 -0.04 -0.08 -0.04 2.34 2.22 1a4lB1 GLU 641 HG3 0.07 0.31 0.36 -0.04 2.34 3.03 1a4lB1 GLN 642 H -0.01 0.42 -0.15 -0.55 8.47 8.18 1a4lB1 GLN 642 HA -0.02 0.04 0.49 -0.75 4.36 4.12 1a4lB1 GLN 642 HB2 -0.01 0.08 0.23 -0.04 2.15 2.41 1a4lB1 GLN 642 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.91 1a4lB1 GLN 642 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 1a4lB1 GLN 642 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.37 1a4lB1 GLN 642 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1a4lB1 GLN 642 HE22 0.01 0.02 -0.16 -0.04 7.69 7.52 1a4lB1 ALA 643 H -0.21 0.43 -0.14 -0.55 8.40 7.95 1a4lB1 ALA 643 HA -0.21 0.08 0.56 -0.75 4.34 4.02 1a4lB1 ALA 643 HB3 -0.59 -0.04 0.09 -0.04 1.41 0.84 1a4lB1 PHE 644 H -0.29 0.61 -0.02 -0.55 8.34 8.09 1a4lB1 PHE 644 HA -0.03 0.20 0.98 -0.75 4.62 5.02 1a4lB1 PHE 644 HB2 -0.09 0.04 -0.01 -0.04 3.15 3.05 1a4lB1 PHE 644 HB3 -0.07 -0.04 0.13 -0.04 3.06 3.03 1a4lB1 PHE 644 HD2 -0.14 0.06 -0.10 -0.04 7.28 7.05 1a4lB1 PHE 644 HE2 -0.53 0.04 -0.00 -0.04 7.38 6.85 1a4lB1 PHE 644 HZ -0.15 -0.05 -0.05 -0.04 7.32 7.03 1a4lB1 GLY 645 H -0.00 0.27 -0.22 -0.55 8.43 7.93 1a4lB1 GLY 645 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1a4lB1 GLY 645 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 1a4lB1 ILE 646 H 0.07 0.08 -0.14 -0.55 8.25 7.72 1a4lB1 ILE 646 HA 0.05 0.23 1.02 -0.75 4.18 4.73 1a4lB1 ILE 646 HB 0.04 0.02 -0.09 -0.04 1.89 1.83 1a4lB1 ILE 646 HG12 0.08 -0.04 -0.11 -0.04 1.49 1.38 1a4lB1 ILE 646 HG13 0.06 -0.07 -0.36 -0.04 1.21 0.79 1a4lB1 ILE 646 HG23 0.02 0.05 -0.09 -0.04 0.93 0.87 1a4lB1 ILE 646 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 1a4lB1 LYS 647 H 0.12 0.50 0.27 -0.55 8.42 8.75 1a4lB1 LYS 647 HA 0.11 0.10 0.80 -0.75 4.32 4.58 1a4lB1 LYS 647 HB2 0.12 0.02 0.11 -0.04 1.87 2.08 1a4lB1 LYS 647 HB3 0.32 -0.01 0.22 -0.04 1.79 2.28 1a4lB1 LYS 647 HG2 0.32 -0.01 -0.20 -0.04 1.46 1.52 1a4lB1 LYS 647 HG3 0.13 0.01 0.06 -0.04 1.46 1.62 1a4lB1 LYS 647 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1a4lB1 LYS 647 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.65 1a4lB1 LYS 647 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1a4lB1 LYS 647 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 1a4lB1 VAL 648 H 0.11 0.23 0.20 -0.55 8.24 8.24 1a4lB1 VAL 648 HA -0.02 0.20 1.05 -0.75 4.13 4.60 1a4lB1 VAL 648 HB 0.09 -0.00 0.00 -0.04 2.12 2.17 1a4lB1 VAL 648 HG13 0.13 -0.02 -0.11 -0.04 0.97 0.93 1a4lB1 VAL 648 HG23 0.08 0.02 -0.29 -0.04 0.95 0.72 1a4lB1 ARG 649 H -0.03 0.69 0.44 -0.55 8.46 9.01 1a4lB1 ARG 649 HA 0.10 0.09 0.82 -0.75 4.34 4.61 1a4lB1 ARG 649 HB2 0.17 -0.07 0.04 -0.04 1.90 2.00 1a4lB1 ARG 649 HB3 0.16 0.21 0.21 -0.04 1.80 2.34 1a4lB1 ARG 649 HG2 0.33 -0.08 -0.43 -0.04 1.67 1.44 1a4lB1 ARG 649 HG3 0.30 -0.03 -0.09 -0.04 1.67 1.80 1a4lB1 ARG 649 HD2 0.14 -0.00 0.03 -0.04 3.22 3.36 1a4lB1 ARG 649 HD3 0.13 -0.05 0.25 -0.04 3.22 3.52 1a4lB1 SER 650 H 0.10 0.45 -0.01 -0.55 8.46 8.45 1a4lB1 SER 650 HA 0.06 0.20 1.13 -0.75 4.49 5.12 1a4lB1 SER 650 HB2 0.21 0.02 0.07 -0.04 3.95 4.21 1a4lB1 SER 650 HB3 0.09 -0.03 -0.12 -0.04 3.93 3.83 1a4lB1 ILE 651 H 0.07 0.64 0.37 -0.55 8.25 8.78 1a4lB1 ILE 651 HA 0.05 0.22 0.80 -0.75 4.18 4.49 1a4lB1 ILE 651 HB 0.03 -0.08 -0.22 -0.04 1.89 1.57 1a4lB1 ILE 651 HG12 0.17 0.01 -0.12 -0.04 1.49 1.51 1a4lB1 ILE 651 HG13 0.13 -0.02 -0.63 -0.04 1.21 0.65 1a4lB1 ILE 651 HG23 0.06 -0.02 -0.50 -0.04 0.93 0.43 1a4lB1 ILE 651 HD13 0.20 0.01 -0.26 -0.04 0.88 0.79 1a4lB1 LEU 652 H -0.04 0.60 0.34 -0.55 8.37 8.72 1a4lB1 LEU 652 HA -0.30 0.24 1.10 -0.75 4.35 4.64 1a4lB1 LEU 652 HB2 -0.08 0.05 0.15 -0.04 1.64 1.72 1a4lB1 LEU 652 HB3 -0.15 -0.05 0.09 -0.04 1.64 1.49 1a4lB1 LEU 652 HG -0.09 0.03 -0.09 -0.04 1.64 1.44 1a4lB1 LEU 652 HD13 -0.09 0.02 -0.06 -0.04 0.93 0.76 1a4lB1 LEU 652 HD23 -0.44 0.01 -0.07 -0.04 0.89 0.35 1a4lB1 CYS 653 H -0.12 0.52 0.24 -0.55 8.50 8.58 1a4lB1 CYS 653 HA 0.05 0.18 0.81 -0.75 4.58 4.87 1a4lB1 CYS 653 HB2 0.07 -0.10 -0.24 -0.04 2.97 2.67 1a4lB1 CYS 653 HB3 0.10 -0.02 -0.25 -0.04 2.97 2.76 1a4lB1 CYS 654 H 0.08 0.80 0.28 -0.55 8.50 9.11 1a4lB1 CYS 654 HA 0.13 0.04 0.60 -0.75 4.58 4.60 1a4lB1 CYS 654 HB2 0.08 0.07 0.34 -0.04 2.97 3.42 1a4lB1 CYS 654 HB3 0.13 -0.02 -0.02 -0.04 2.97 3.02 1a4lB1 MET 655 H 0.12 0.19 0.11 -0.55 8.47 8.35 1a4lB1 MET 655 HA -0.03 0.18 0.74 -0.75 4.52 4.65 1a4lB1 MET 655 HB2 -0.20 0.02 0.16 -0.04 2.15 2.09 1a4lB1 MET 655 HB3 -0.41 -0.05 0.01 -0.04 2.03 1.54 1a4lB1 MET 655 HG2 0.17 0.06 -0.14 -0.04 2.63 2.69 1a4lB1 MET 655 HG3 0.24 0.05 -0.03 -0.04 2.56 2.78 1a4lB1 MET 655 HE3 0.07 0.02 -0.48 -0.04 2.10 1.66 1a4lB1 ARG 656 H -0.06 0.73 0.27 -0.55 8.46 8.84 1a4lB1 ARG 656 HA 0.06 0.10 0.23 -0.75 4.34 3.98 1a4lB1 ARG 656 HB2 0.04 -0.23 0.06 -0.04 1.90 1.73 1a4lB1 ARG 656 HB3 0.03 0.05 -0.07 -0.04 1.80 1.77 1a4lB1 ARG 656 HG2 -0.16 0.02 -0.14 -0.04 1.67 1.36 1a4lB1 ARG 656 HG3 -0.09 0.32 -0.18 -0.04 1.67 1.68 1a4lB1 ARG 656 HD2 -0.02 -0.19 -0.95 -0.04 3.22 2.02 1a4lB1 ARG 656 HD3 -0.06 0.03 -0.22 -0.04 3.22 2.93 1a4lB1 HIS 657 H -0.19 -0.03 -0.37 -0.55 8.41 7.28 1a4lB1 HIS 657 HA 0.10 0.19 0.64 -0.75 4.63 4.80 1a4lB1 HIS 657 HB2 -0.09 0.07 0.11 -0.04 3.26 3.32 1a4lB1 HIS 657 HB3 -0.02 -0.06 0.05 -0.04 3.20 3.12 1a4lB1 HIS 657 HD2 -0.05 -0.16 0.02 -0.04 6.97 6.74 1a4lB1 HIS 657 HE1 -0.23 0.06 -0.06 -0.04 7.75 7.48 1a4lB1 GLN 658 H -0.42 0.56 -0.24 -0.55 8.47 7.83 1a4lB1 GLN 658 HA -0.47 0.25 0.95 -0.75 4.36 4.33 1a4lB1 GLN 658 HB2 -1.02 -0.05 0.18 -0.04 2.15 1.22 1a4lB1 GLN 658 HB3 -1.54 -0.14 0.16 -0.04 2.02 0.46 1a4lB1 GLN 658 HG2 -0.64 -0.01 -0.23 -0.04 2.40 1.48 1a4lB1 GLN 658 HG3 -2.28 0.03 -0.02 -0.04 2.39 0.08 1a4lB1 GLN 658 HE21 -0.30 0.01 0.04 -0.04 6.97 6.68 1a4lB1 GLN 658 HE22 -0.23 0.00 -0.03 -0.04 7.69 7.39 1a4lB1 PRO 659 HA -0.34 0.11 0.46 -0.51 4.44 4.16 1a4lB1 PRO 659 HB2 -0.25 0.02 -0.00 -0.04 2.28 2.01 1a4lB1 PRO 659 HB3 -0.45 -0.09 0.06 -0.04 2.02 1.49 1a4lB1 PRO 659 HG2 -0.36 0.07 0.04 -0.04 2.03 1.74 1a4lB1 PRO 659 HG3 -0.14 0.21 -0.01 -0.04 2.03 2.06 1a4lB1 PRO 659 HD2 -0.29 0.09 0.12 -0.04 3.68 3.56 1a4lB1 PRO 659 HD3 -0.19 0.29 -0.45 -0.04 3.65 3.26 1a4lB1 SER 660 H -0.29 0.17 -0.25 -0.55 8.46 7.55 1a4lB1 SER 660 HA -0.06 0.11 0.40 -0.75 4.49 4.19 1a4lB1 SER 660 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 1a4lB1 SER 660 HB3 -0.13 0.05 0.08 -0.04 3.93 3.89 1a4lB1 TRP 661 H -0.08 0.26 -0.45 -0.55 7.97 7.15 1a4lB1 TRP 661 HA -0.18 0.17 0.67 -0.75 4.62 4.53 1a4lB1 TRP 661 HB2 -0.35 0.13 0.10 -0.04 3.23 3.06 1a4lB1 TRP 661 HB3 -1.11 -0.04 0.08 -0.04 3.23 2.12 1a4lB1 TRP 661 HD1 -0.15 0.05 -0.21 -0.04 7.22 6.88 1a4lB1 TRP 661 HE1 -0.05 -0.09 -0.03 -0.04 10.20 9.99 1a4lB1 TRP 661 HE3 -0.28 -0.06 0.06 -0.04 7.59 7.26 1a4lB1 TRP 661 HZ2 -0.07 0.26 -0.11 -0.04 7.44 7.48 1a4lB1 TRP 661 HZ3 -0.09 -0.06 -0.05 -0.04 7.13 6.89 1a4lB1 TRP 661 HH2 -0.11 0.09 -0.10 -0.04 7.19 7.03 1a4lB1 SER 662 H 0.09 0.26 -0.23 -0.55 8.46 8.02 1a4lB1 SER 662 HA 0.13 0.00 0.44 -0.75 4.49 4.31 1a4lB1 SER 662 HB2 0.11 0.15 -0.03 -0.04 3.95 4.14 1a4lB1 SER 662 HB3 0.20 0.10 -0.01 -0.04 3.93 4.18 1a4lB1 LEU 663 H 0.06 0.21 -0.09 -0.55 8.37 8.01 1a4lB1 LEU 663 HA 0.04 0.11 0.40 -0.75 4.35 4.14 1a4lB1 LEU 663 HB2 0.04 0.00 0.07 -0.04 1.64 1.71 1a4lB1 LEU 663 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 1a4lB1 LEU 663 HG 0.04 0.01 0.05 -0.04 1.64 1.69 1a4lB1 LEU 663 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1a4lB1 LEU 663 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.74 1a4lB1 GLU 664 H 0.10 0.13 -0.47 -0.55 8.60 7.82 1a4lB1 GLU 664 HA 0.06 0.07 0.39 -0.75 4.29 4.06 1a4lB1 GLU 664 HB2 0.12 0.01 0.08 -0.04 2.09 2.26 1a4lB1 GLU 664 HB3 0.22 0.15 0.11 -0.04 1.99 2.44 1a4lB1 GLU 664 HG2 0.05 -0.03 -0.17 -0.04 2.34 2.15 1a4lB1 GLU 664 HG3 0.05 0.00 0.04 -0.04 2.34 2.39 1a4lB1 VAL 665 H 0.13 0.44 -0.04 -0.55 8.24 8.22 1a4lB1 VAL 665 HA 0.06 -0.03 0.41 -0.75 4.13 3.81 1a4lB1 VAL 665 HB 0.06 0.17 0.16 -0.04 2.12 2.47 1a4lB1 VAL 665 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.70 1a4lB1 VAL 665 HG23 0.17 0.03 -0.05 -0.04 0.95 1.06 1a4lB1 LEU 666 H 0.02 0.47 -0.25 -0.55 8.37 8.07 1a4lB1 LEU 666 HA -0.05 0.02 0.25 -0.75 4.35 3.82 1a4lB1 LEU 666 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.67 1a4lB1 LEU 666 HB3 -0.01 0.21 0.17 -0.04 1.64 1.97 1a4lB1 LEU 666 HG -0.03 -0.04 -0.26 -0.04 1.64 1.27 1a4lB1 LEU 666 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.81 1a4lB1 LEU 666 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 1a4lB1 GLU 667 H 0.02 0.34 -0.19 -0.55 8.60 8.22 1a4lB1 GLU 667 HA -0.00 0.05 0.43 -0.75 4.29 4.01 1a4lB1 GLU 667 HB2 0.02 0.08 0.15 -0.04 2.09 2.30 1a4lB1 GLU 667 HB3 0.01 -0.05 0.07 -0.04 1.99 1.99 1a4lB1 GLU 667 HG2 0.02 0.19 0.08 -0.04 2.34 2.59 1a4lB1 GLU 667 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1a4lB1 LEU 668 H 0.03 0.48 -0.21 -0.55 8.37 8.12 1a4lB1 LEU 668 HA 0.17 0.00 0.47 -0.75 4.35 4.25 1a4lB1 LEU 668 HB2 0.01 0.15 0.20 -0.04 1.64 1.96 1a4lB1 LEU 668 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 1a4lB1 LEU 668 HG -0.02 -0.03 0.01 -0.04 1.64 1.57 1a4lB1 LEU 668 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 1a4lB1 LEU 668 HD23 -0.10 0.00 -0.13 -0.04 0.89 0.61 1a4lB1 CYS 669 H 0.02 0.49 -0.14 -0.55 8.50 8.32 1a4lB1 CYS 669 HA 0.04 -0.02 0.28 -0.75 4.58 4.13 1a4lB1 CYS 669 HB2 -0.03 0.23 0.13 -0.04 2.97 3.25 1a4lB1 CYS 669 HB3 -0.04 0.00 -0.12 -0.04 2.97 2.78 1a4lB1 LYS 670 H -0.00 0.41 -0.20 -0.55 8.42 8.07 1a4lB1 LYS 670 HA -0.03 0.09 0.42 -0.75 4.32 4.05 1a4lB1 LYS 670 HB2 -0.02 0.02 0.17 -0.04 1.87 2.00 1a4lB1 LYS 670 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 1a4lB1 LYS 670 HG2 -0.04 0.04 -0.01 -0.04 1.46 1.41 1a4lB1 LYS 670 HG3 -0.03 0.16 0.00 -0.04 1.46 1.55 1a4lB1 LYS 670 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.53 1a4lB1 LYS 670 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 1a4lB1 LYS 670 HE2 -0.03 0.07 -0.07 -0.04 2.99 2.92 1a4lB1 LYS 670 HE3 -0.03 -0.04 -0.15 -0.04 2.99 2.73 1a4lB1 LYS 671 H -0.01 0.59 0.02 -0.55 8.42 8.46 1a4lB1 LYS 671 HA -0.13 0.03 0.51 -0.75 4.32 3.97 1a4lB1 LYS 671 HB2 -0.09 -0.02 0.15 -0.04 1.87 1.87 1a4lB1 LYS 671 HB3 -0.08 0.01 0.17 -0.04 1.79 1.84 1a4lB1 LYS 671 HG2 -0.76 0.02 -0.14 -0.04 1.46 0.54 1a4lB1 LYS 671 HG3 -0.25 -0.02 0.09 -0.04 1.46 1.24 1a4lB1 LYS 671 HD2 -0.09 -0.02 0.01 -0.04 1.69 1.55 1a4lB1 LYS 671 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.52 1a4lB1 LYS 671 HE2 -0.39 0.01 -0.03 -0.04 2.99 2.54 1a4lB1 LYS 671 HE3 -0.16 0.01 0.00 -0.04 2.99 2.80 1a4lB1 TYR 672 H 0.11 0.57 -0.30 -0.55 8.29 8.11 1a4lB1 TYR 672 HA 0.01 0.15 0.84 -0.75 4.56 4.80 1a4lB1 TYR 672 HB2 0.01 0.13 0.11 -0.04 3.06 3.26 1a4lB1 TYR 672 HB3 0.02 -0.04 0.21 -0.04 2.98 3.13 1a4lB1 TYR 672 HD2 0.00 0.13 0.07 -0.04 7.15 7.31 1a4lB1 TYR 672 HE2 -0.00 -0.06 -0.02 -0.04 6.85 6.73 1a4lB1 ASN 673 H 0.00 0.32 -0.47 -0.55 8.53 7.84 1a4lB1 ASN 673 HA 0.05 0.23 0.51 -0.75 4.76 4.79 1a4lB1 ASN 673 HB2 -0.01 0.15 0.24 -0.04 2.88 3.22 1a4lB1 ASN 673 HB3 -0.00 -0.09 0.15 -0.04 2.79 2.81 1a4lB1 ASN 673 HD21 -0.06 0.05 -0.00 -0.04 7.03 6.97 1a4lB1 ASN 673 HD22 -0.04 -0.00 0.03 -0.04 7.74 7.68 1a4lB1 GLN 674 H 0.08 0.65 0.18 -0.55 8.47 8.83 1a4lB1 GLN 674 HA 0.09 0.01 0.18 -0.75 4.36 3.89 1a4lB1 GLN 674 HB2 0.04 0.22 -0.16 -0.04 2.15 2.22 1a4lB1 GLN 674 HB3 0.06 -0.09 0.12 -0.04 2.02 2.07 1a4lB1 GLN 674 HG2 0.05 0.04 -0.10 -0.04 2.40 2.35 1a4lB1 GLN 674 HG3 0.05 -0.06 -0.01 -0.04 2.39 2.33 1a4lB1 GLN 674 HE21 0.16 0.22 0.14 -0.04 6.97 7.46 1a4lB1 GLN 674 HE22 0.12 0.03 0.10 -0.04 7.69 7.91 1a4lB1 LYS 675 H 0.09 0.40 -1.24 -0.55 8.42 7.12 1a4lB1 LYS 675 HA 0.09 0.07 0.56 -0.75 4.32 4.27 1a4lB1 LYS 675 HB2 0.07 0.08 0.01 -0.04 1.87 1.99 1a4lB1 LYS 675 HB3 0.20 0.00 0.10 -0.04 1.79 2.05 1a4lB1 LYS 675 HG2 0.18 -0.07 0.08 -0.04 1.46 1.61 1a4lB1 LYS 675 HG3 0.10 -0.00 0.05 -0.04 1.46 1.57 1a4lB1 LYS 675 HD2 0.05 0.05 0.04 -0.04 1.69 1.79 1a4lB1 LYS 675 HD3 0.25 -0.00 0.05 -0.04 1.68 1.94 1a4lB1 LYS 675 HE2 0.09 0.00 0.00 -0.04 2.99 3.05 1a4lB1 LYS 675 HE3 0.10 -0.02 0.01 -0.04 2.99 3.05 1a4lB1 THR 676 H 0.10 0.67 -0.81 -0.55 8.28 7.68 1a4lB1 THR 676 HA 0.10 0.11 0.37 -0.75 4.39 4.22 1a4lB1 THR 676 HB 0.08 -0.14 0.05 -0.04 4.32 4.27 1a4lB1 THR 676 HG23 0.08 0.02 -0.18 -0.04 1.22 1.10 1a4lB1 VAL 677 H 0.12 0.49 -0.40 -0.55 8.24 7.90 1a4lB1 VAL 677 HA 0.09 0.04 0.26 -0.75 4.13 3.76 1a4lB1 VAL 677 HB 0.12 0.27 0.03 -0.04 2.12 2.50 1a4lB1 VAL 677 HG13 0.03 -0.04 -0.16 -0.04 0.97 0.76 1a4lB1 VAL 677 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 1a4lB1 VAL 678 H 0.12 0.67 0.52 -0.55 8.24 9.00 1a4lB1 VAL 678 HA 0.13 0.14 0.97 -0.75 4.13 4.61 1a4lB1 VAL 678 HB 0.27 0.11 0.15 -0.04 2.12 2.61 1a4lB1 VAL 678 HG13 0.18 0.06 -0.02 -0.04 0.97 1.14 1a4lB1 VAL 678 HG23 0.26 0.02 -0.04 -0.04 0.95 1.15 1a4lB1 ALA 679 H 0.07 0.17 0.24 -0.55 8.40 8.33 1a4lB1 ALA 679 HA -0.11 0.18 0.57 -0.75 4.34 4.23 1a4lB1 ALA 679 HB3 -0.17 0.03 -0.22 -0.04 1.41 1.01 1a4lB1 MET 680 H -0.09 0.71 0.24 -0.55 8.47 8.78 1a4lB1 MET 680 HA -0.03 0.13 1.00 -0.75 4.52 4.86 1a4lB1 MET 680 HB2 -0.14 -0.03 -0.01 -0.04 2.15 1.93 1a4lB1 MET 680 HB3 -0.24 0.17 0.16 -0.04 2.03 2.08 1a4lB1 MET 680 HG2 -0.25 0.01 -0.24 -0.04 2.63 2.11 1a4lB1 MET 680 HG3 -0.10 -0.05 0.07 -0.04 2.56 2.44 1a4lB1 MET 680 HE3 -0.09 -0.03 -0.11 -0.04 2.10 1.83 1a4lB1 ASP 681 H 0.04 0.63 0.38 -0.55 8.40 8.91 1a4lB1 ASP 681 HA 0.22 0.56 0.95 -0.75 4.63 5.61 1a4lB1 ASP 681 HB2 0.11 0.06 -0.31 -0.04 2.71 2.53 1a4lB1 ASP 681 HB3 0.11 -0.10 -0.23 -0.04 2.70 2.44 1a4lB1 LEU 682 H 0.26 0.20 0.14 -0.55 8.37 8.42 1a4lB1 LEU 682 HA 0.05 0.20 0.91 -0.75 4.35 4.75 1a4lB1 LEU 682 HB2 0.07 0.13 0.05 -0.04 1.64 1.85 1a4lB1 LEU 682 HB3 0.03 -0.10 0.29 -0.04 1.64 1.82 1a4lB1 LEU 682 HG -0.14 -0.05 -0.14 -0.04 1.64 1.27 1a4lB1 LEU 682 HD13 -0.55 0.04 -0.10 -0.04 0.93 0.28 1a4lB1 LEU 682 HD23 -0.25 0.01 -0.01 -0.04 0.89 0.60 1a4lB1 ALA 683 H -0.00 0.61 0.16 -0.55 8.40 8.62 1a4lB1 ALA 683 HA -0.64 0.19 0.88 -0.75 4.34 4.02 1a4lB1 ALA 683 HB3 -0.01 -0.02 -0.03 -0.04 1.41 1.31 1a4lB1 GLY 684 H -0.15 0.18 0.13 -0.55 8.43 8.05 1a4lB1 GLY 684 HA2 0.02 0.10 0.30 -0.51 4.01 3.92 1a4lB1 GLY 684 HA3 0.02 0.06 0.92 -0.51 4.01 4.50 1a4lB1 ASP 685 H 0.08 0.15 0.11 -0.55 8.40 8.20 1a4lB1 ASP 685 HA 0.05 0.08 0.55 -0.75 4.63 4.56 1a4lB1 ASP 685 HB2 0.04 0.08 0.07 -0.04 2.71 2.86 1a4lB1 ASP 685 HB3 0.05 0.04 0.17 -0.04 2.70 2.92 1a4lB1 GLU 686 H 0.03 0.25 0.17 -0.55 8.60 8.50 1a4lB1 GLU 686 HA -0.02 0.16 0.32 -0.75 4.29 4.00 1a4lB1 GLU 686 HB2 0.03 0.09 0.03 -0.04 2.09 2.20 1a4lB1 GLU 686 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1a4lB1 GLU 686 HG2 -0.02 0.04 0.10 -0.04 2.34 2.43 1a4lB1 GLU 686 HG3 0.00 0.15 0.04 -0.04 2.34 2.49 1a4lB1 THR 687 H 0.01 0.01 -0.52 -0.55 8.28 7.24 1a4lB1 THR 687 HA -0.02 0.15 0.51 -0.75 4.39 4.28 1a4lB1 THR 687 HB -0.01 0.07 0.08 -0.04 4.32 4.43 1a4lB1 THR 687 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.13 1a4lB1 ILE 688 H -0.00 0.29 -0.39 -0.55 8.25 7.60 1a4lB1 ILE 688 HA 0.02 0.08 0.47 -0.75 4.18 4.01 1a4lB1 ILE 688 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 1a4lB1 ILE 688 HG12 0.05 0.05 -0.02 -0.04 1.49 1.53 1a4lB1 ILE 688 HG13 0.03 -0.12 0.00 -0.04 1.21 1.08 1a4lB1 ILE 688 HG23 0.16 0.04 -0.11 -0.04 0.93 0.98 1a4lB1 ILE 688 HD13 0.11 -0.00 -0.03 -0.04 0.88 0.92 1a4lB1 GLU 689 H 0.01 0.25 0.24 -0.55 8.60 8.55 1a4lB1 GLU 689 HA -0.03 -0.07 0.37 -0.75 4.29 3.81 1a4lB1 GLU 689 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 1a4lB1 GLU 689 HB3 0.02 0.04 -0.03 -0.04 1.99 1.97 1a4lB1 GLU 689 HG2 -0.01 -0.00 0.10 -0.04 2.34 2.39 1a4lB1 GLU 689 HG3 0.00 0.04 0.09 -0.04 2.34 2.43 1a4lB1 GLY 690 H -0.07 0.07 0.17 -0.55 8.43 8.06 1a4lB1 GLY 690 HA2 -0.10 -0.05 0.32 -0.51 4.01 3.67 1a4lB1 GLY 690 HA3 -0.06 0.12 0.36 -0.51 4.01 3.93 1a4lB1 SER 691 H -0.27 0.46 -0.16 -0.55 8.46 7.95 1a4lB1 SER 691 HA -2.15 0.11 0.32 -0.75 4.49 2.01 1a4lB1 SER 691 HB2 -0.26 0.03 0.04 -0.04 3.95 3.72 1a4lB1 SER 691 HB3 -0.28 0.04 0.02 -0.04 3.93 3.66 1a4lB1 SER 692 H -0.21 0.02 -0.20 -0.55 8.46 7.52 1a4lB1 SER 692 HA -0.15 0.09 0.38 -0.75 4.49 4.06 1a4lB1 SER 692 HB2 -0.10 -0.01 -0.06 -0.04 3.95 3.74 1a4lB1 SER 692 HB3 -0.12 0.08 0.01 -0.04 3.93 3.86 1a4lB1 LEU 693 H -0.17 0.24 -0.47 -0.55 8.37 7.42 1a4lB1 LEU 693 HA 0.01 0.21 0.74 -0.75 4.35 4.56 1a4lB1 LEU 693 HB2 -0.04 -0.03 0.03 -0.04 1.64 1.56 1a4lB1 LEU 693 HB3 0.03 0.02 0.11 -0.04 1.64 1.75 1a4lB1 LEU 693 HG 0.01 0.05 0.01 -0.04 1.64 1.67 1a4lB1 LEU 693 HD13 -0.03 0.02 -0.22 -0.04 0.93 0.66 1a4lB1 LEU 693 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1a4lB1 PHE 694 H -0.03 0.37 -0.30 -0.55 8.34 7.82 1a4lB1 PHE 694 HA -0.03 0.13 0.50 -0.75 4.62 4.47 1a4lB1 PHE 694 HB2 -0.20 0.03 0.16 -0.04 3.15 3.10 1a4lB1 PHE 694 HB3 -0.20 -0.13 0.05 -0.04 3.06 2.74 1a4lB1 PHE 694 HD2 -0.08 0.03 0.05 -0.04 7.28 7.23 1a4lB1 PHE 694 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1a4lB1 PHE 694 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 1a4lB1 PRO 695 HA 0.05 0.09 0.38 -0.51 4.44 4.46 1a4lB1 PRO 695 HB2 -0.02 -0.07 0.12 -0.04 2.28 2.26 1a4lB1 PRO 695 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1a4lB1 PRO 695 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 1a4lB1 PRO 695 HG3 0.03 0.10 0.14 -0.04 2.03 2.26 1a4lB1 PRO 695 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1a4lB1 PRO 695 HD3 0.12 0.26 0.30 -0.04 3.65 4.30 1a4lB1 GLY 696 H -0.05 0.10 -0.17 -0.55 8.43 7.77 1a4lB1 GLY 696 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1a4lB1 GLY 696 HA3 -0.07 0.11 0.29 -0.51 4.01 3.83 1a4lB1 HIS 697 H -0.01 0.26 -0.27 -0.55 8.41 7.85 1a4lB1 HIS 697 HA 0.16 -0.02 0.47 -0.75 4.63 4.49 1a4lB1 HIS 697 HB2 0.07 0.17 0.08 -0.04 3.26 3.55 1a4lB1 HIS 697 HB3 0.07 0.04 0.01 -0.04 3.20 3.28 1a4lB1 HIS 697 HD2 -0.06 0.50 0.16 -0.04 6.97 7.53 1a4lB1 HIS 697 HE1 -0.01 0.17 -0.50 -0.04 7.75 7.36 1a4lB1 VAL 698 H 0.16 0.48 -0.13 -0.55 8.24 8.20 1a4lB1 VAL 698 HA 0.13 0.06 0.33 -0.75 4.13 3.89 1a4lB1 VAL 698 HB 0.08 0.01 0.04 -0.04 2.12 2.20 1a4lB1 VAL 698 HG13 0.06 0.01 -0.13 -0.04 0.97 0.86 1a4lB1 VAL 698 HG23 0.06 0.01 -0.09 -0.04 0.95 0.89 1a4lB1 GLU 699 H 0.09 0.74 -0.05 -0.55 8.60 8.83 1a4lB1 GLU 699 HA 0.06 0.03 0.31 -0.75 4.29 3.93 1a4lB1 GLU 699 HB2 0.05 0.02 0.05 -0.04 2.09 2.17 1a4lB1 GLU 699 HB3 0.03 -0.03 0.02 -0.04 1.99 1.98 1a4lB1 GLU 699 HG2 0.03 -0.01 0.01 -0.04 2.34 2.34 1a4lB1 GLU 699 HG3 0.04 0.13 0.07 -0.04 2.34 2.54 1a4lB1 ALA 700 H 0.13 0.35 -0.47 -0.55 8.40 7.85 1a4lB1 ALA 700 HA 0.01 0.03 0.50 -0.75 4.34 4.13 1a4lB1 ALA 700 HB3 0.05 0.00 -0.03 -0.04 1.41 1.39 1a4lB1 TYR 701 H 0.30 0.48 0.02 -0.55 8.29 8.54 1a4lB1 TYR 701 HA 0.01 0.07 0.57 -0.75 4.56 4.46 1a4lB1 TYR 701 HB2 0.03 -0.00 0.19 -0.04 3.06 3.25 1a4lB1 TYR 701 HB3 0.02 0.33 0.09 -0.04 2.98 3.38 1a4lB1 TYR 701 HD2 0.04 0.28 0.01 -0.04 7.15 7.44 1a4lB1 TYR 701 HE2 0.01 -0.09 -0.06 -0.04 6.85 6.68 1a4lB1 GLU 702 H 0.13 0.61 0.00 -0.55 8.60 8.80 1a4lB1 GLU 702 HA 0.06 0.11 0.35 -0.75 4.29 4.06 1a4lB1 GLU 702 HB2 0.05 0.03 0.06 -0.04 2.09 2.19 1a4lB1 GLU 702 HB3 0.04 -0.05 0.00 -0.04 1.99 1.94 1a4lB1 GLU 702 HG2 0.06 0.10 0.03 -0.04 2.34 2.48 1a4lB1 GLU 702 HG3 0.07 0.08 0.00 -0.04 2.34 2.45 1a4lB1 GLY 703 H 0.03 0.28 -0.50 -0.55 8.43 7.69 1a4lB1 GLY 703 HA2 -0.00 0.00 0.41 -0.51 4.01 3.91 1a4lB1 GLY 703 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1a4lB1 ALA 704 H -0.05 0.39 -0.29 -0.55 8.40 7.91 1a4lB1 ALA 704 HA -0.08 -0.05 0.44 -0.75 4.34 3.90 1a4lB1 ALA 704 HB3 -0.15 0.06 0.09 -0.04 1.41 1.37 1a4lB1 VAL 705 H -0.00 0.39 -0.29 -0.55 8.24 7.79 1a4lB1 VAL 705 HA -0.01 0.09 0.45 -0.75 4.13 3.91 1a4lB1 VAL 705 HB 0.02 0.13 0.23 -0.04 2.12 2.46 1a4lB1 VAL 705 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 1a4lB1 VAL 705 HG23 0.06 0.08 -0.02 -0.04 0.95 1.02 1a4lB1 LYS 706 H -0.01 0.44 -0.09 -0.55 8.42 8.21 1a4lB1 LYS 706 HA -0.01 0.03 0.36 -0.75 4.32 3.95 1a4lB1 LYS 706 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 1a4lB1 LYS 706 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 1a4lB1 LYS 706 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.42 1a4lB1 LYS 706 HG3 -0.00 -0.01 0.09 -0.04 1.46 1.49 1a4lB1 LYS 706 HD2 0.00 -0.06 0.01 -0.04 1.69 1.61 1a4lB1 LYS 706 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1a4lB1 LYS 706 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 1a4lB1 LYS 706 HE3 0.00 0.08 -0.02 -0.04 2.99 3.01 1a4lB1 ASN 707 H -0.04 0.20 -0.56 -0.55 8.53 7.59 1a4lB1 ASN 707 HA -0.04 0.17 0.95 -0.75 4.76 5.09 1a4lB1 ASN 707 HB2 -0.05 0.08 0.08 -0.04 2.88 2.95 1a4lB1 ASN 707 HB3 -0.05 -0.06 0.11 -0.04 2.79 2.75 1a4lB1 ASN 707 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.87 1a4lB1 ASN 707 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.66 1a4lB1 GLY 708 H -0.07 0.37 -0.16 -0.55 8.43 8.02 1a4lB1 GLY 708 HA2 -0.12 0.02 0.30 -0.51 4.01 3.70 1a4lB1 GLY 708 HA3 -0.10 0.02 0.43 -0.51 4.01 3.84 1a4lB1 ILE 709 H -0.12 0.27 -0.05 -0.55 8.25 7.79 1a4lB1 ILE 709 HA -0.22 0.08 0.60 -0.75 4.18 3.89 1a4lB1 ILE 709 HB -0.13 -0.08 0.11 -0.04 1.89 1.75 1a4lB1 ILE 709 HG12 -0.09 0.02 -0.14 -0.04 1.49 1.24 1a4lB1 ILE 709 HG13 -0.07 -0.07 -0.09 -0.04 1.21 0.94 1a4lB1 ILE 709 HG23 -0.11 0.02 -0.10 -0.04 0.93 0.69 1a4lB1 ILE 709 HD13 -0.07 0.02 -0.20 -0.04 0.88 0.59 1a4lB1 HIS 710 H -0.31 0.20 0.23 -0.55 8.41 7.98 1a4lB1 HIS 710 HA -0.29 0.15 0.55 -0.75 4.63 4.28 1a4lB1 HIS 710 HB2 -0.86 0.14 0.35 -0.04 3.26 2.85 1a4lB1 HIS 710 HB3 -1.95 -0.07 0.09 -0.04 3.20 1.23 1a4lB1 HIS 710 HD2 -0.11 -0.02 0.04 -0.04 6.97 6.84 1a4lB1 HIS 710 HE1 0.04 -0.00 0.01 -0.04 7.75 7.75 1a4lB1 ARG 711 H -0.10 0.23 0.27 -0.55 8.46 8.31 1a4lB1 ARG 711 HA 0.03 0.24 1.14 -0.75 4.34 5.00 1a4lB1 ARG 711 HB2 0.16 0.03 0.13 -0.04 1.90 2.18 1a4lB1 ARG 711 HB3 0.42 -0.06 -0.06 -0.04 1.80 2.07 1a4lB1 ARG 711 HG2 0.06 -0.10 -0.06 -0.04 1.67 1.53 1a4lB1 ARG 711 HG3 -0.05 0.05 -0.51 -0.04 1.67 1.12 1a4lB1 ARG 711 HD2 0.15 0.35 0.02 -0.04 3.22 3.69 1a4lB1 ARG 711 HD3 0.16 0.03 -0.01 -0.04 3.22 3.35 1a4lB1 THR 712 H 0.26 0.71 0.42 -0.55 8.28 9.11 1a4lB1 THR 712 HA 0.22 0.18 0.72 -0.75 4.39 4.75 1a4lB1 THR 712 HB 0.44 0.12 -0.23 -0.04 4.32 4.60 1a4lB1 THR 712 HG23 0.20 0.01 -0.23 -0.04 1.22 1.16 1a4lB1 VAL 713 H 0.13 0.41 0.19 -0.55 8.24 8.42 1a4lB1 VAL 713 HA 0.20 -0.04 0.80 -0.75 4.13 4.33 1a4lB1 VAL 713 HB 0.01 0.03 0.01 -0.04 2.12 2.13 1a4lB1 VAL 713 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.70 1a4lB1 VAL 713 HG23 -0.17 0.01 -0.15 -0.04 0.95 0.60 1a4lB1 HIS 714 H 0.44 0.51 0.30 -0.55 8.41 9.11 1a4lB1 HIS 714 HA 0.24 0.08 0.75 -0.75 4.63 4.95 1a4lB1 HIS 714 HB2 0.13 0.06 0.21 -0.04 3.26 3.62 1a4lB1 HIS 714 HB3 0.23 -0.10 0.03 -0.04 3.20 3.31 1a4lB1 HIS 714 HD2 0.16 0.10 0.05 -0.04 6.97 7.24 1a4lB1 HIS 714 HE1 0.56 -0.00 -0.08 -0.04 7.75 8.18 1a4lB1 ALA 715 H 0.18 0.68 0.34 -0.55 8.40 9.06 1a4lB1 ALA 715 HA 0.08 0.00 0.55 -0.75 4.34 4.21 1a4lB1 ALA 715 HB3 0.06 0.05 -0.32 -0.04 1.41 1.16 1a4lB1 GLY 716 H 0.04 0.16 0.02 -0.55 8.43 8.11 1a4lB1 GLY 716 HA2 0.07 0.31 0.12 -0.51 4.01 4.00 1a4lB1 GLY 716 HA3 0.13 0.03 0.24 -0.51 4.01 3.90 1a4lB1 GLU 717 H 0.06 0.00 -0.53 -0.55 8.60 7.58 1a4lB1 GLU 717 HA -0.03 0.05 0.55 -0.75 4.29 4.11 1a4lB1 GLU 717 HB2 -0.29 0.08 0.05 -0.04 2.09 1.89 1a4lB1 GLU 717 HB3 -0.03 -0.13 0.07 -0.04 1.99 1.86 1a4lB1 GLU 717 HG2 -0.08 0.05 -0.32 -0.04 2.34 1.95 1a4lB1 GLU 717 HG3 -0.36 0.02 -0.03 -0.04 2.34 1.93 1a4lB1 VAL 718 H -0.02 -0.23 -0.00 -0.55 8.24 7.44 1a4lB1 VAL 718 HA -0.08 0.39 0.76 -0.75 4.13 4.45 1a4lB1 VAL 718 HB -0.01 -0.13 -0.17 -0.04 2.12 1.77 1a4lB1 VAL 718 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.68 1a4lB1 VAL 718 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 1a4lB1 GLY 719 H -0.09 -0.31 0.01 -0.55 8.43 7.49 1a4lB1 GLY 719 HA2 -0.13 0.28 0.67 -0.51 4.01 4.32 1a4lB1 GLY 719 HA3 -0.07 -0.02 0.33 -0.51 4.01 3.74 1a4lB1 SER 720 H -0.05 0.10 0.15 -0.55 8.46 8.11 1a4lB1 SER 720 HA -0.01 0.30 0.55 -0.75 4.49 4.57 1a4lB1 SER 720 HB2 0.02 0.14 0.15 -0.04 3.95 4.22 1a4lB1 SER 720 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 1a4lB1 PRO 721 HA 0.09 0.01 0.24 -0.51 4.44 4.27 1a4lB1 PRO 721 HB2 0.06 0.03 -0.03 -0.04 2.28 2.30 1a4lB1 PRO 721 HB3 0.09 0.16 0.08 -0.04 2.02 2.31 1a4lB1 PRO 721 HG2 0.05 0.00 0.04 -0.04 2.03 2.08 1a4lB1 PRO 721 HG3 0.06 0.13 -0.11 -0.04 2.03 2.08 1a4lB1 PRO 721 HD2 0.06 0.10 0.22 -0.04 3.68 4.02 1a4lB1 PRO 721 HD3 0.11 0.35 0.12 -0.04 3.65 4.19 1a4lB1 GLU 722 H 0.03 0.13 -0.48 -0.55 8.60 7.73 1a4lB1 GLU 722 HA 0.02 0.11 0.31 -0.75 4.29 3.98 1a4lB1 GLU 722 HB2 0.00 -0.05 0.03 -0.04 2.09 2.03 1a4lB1 GLU 722 HB3 -0.00 0.03 -0.07 -0.04 1.99 1.91 1a4lB1 GLU 722 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 1a4lB1 GLU 722 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1a4lB1 VAL 723 H 0.01 0.47 -0.23 -0.55 8.24 7.94 1a4lB1 VAL 723 HA -0.02 0.08 0.42 -0.75 4.13 3.86 1a4lB1 VAL 723 HB 0.01 -0.12 0.03 -0.04 2.12 2.01 1a4lB1 VAL 723 HG13 -0.02 0.02 0.04 -0.04 0.97 0.97 1a4lB1 VAL 723 HG23 -0.02 0.02 0.07 -0.04 0.95 0.97 1a4lB1 VAL 724 H 0.05 0.24 -0.28 -0.55 8.24 7.70 1a4lB1 VAL 724 HA 0.05 0.08 0.39 -0.75 4.13 3.90 1a4lB1 VAL 724 HB 0.10 0.19 0.09 -0.04 2.12 2.45 1a4lB1 VAL 724 HG13 0.15 0.03 -0.14 -0.04 0.97 0.97 1a4lB1 VAL 724 HG23 0.12 -0.03 -0.25 -0.04 0.95 0.75 1a4lB1 ARG 725 H 0.04 0.45 -0.12 -0.55 8.46 8.27 1a4lB1 ARG 725 HA 0.03 0.08 0.30 -0.75 4.34 4.00 1a4lB1 ARG 725 HB2 0.04 -0.00 0.02 -0.04 1.90 1.91 1a4lB1 ARG 725 HB3 0.02 0.06 0.11 -0.04 1.80 1.95 1a4lB1 ARG 725 HG2 0.02 0.01 -0.15 -0.04 1.67 1.50 1a4lB1 ARG 725 HG3 0.03 0.03 0.00 -0.04 1.67 1.69 1a4lB1 ARG 725 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.11 1a4lB1 ARG 725 HD3 0.02 0.04 -0.05 -0.04 3.22 3.18 1a4lB1 GLU 726 H -0.00 0.54 -0.13 -0.55 8.60 8.47 1a4lB1 GLU 726 HA -0.01 0.05 0.41 -0.75 4.29 3.98 1a4lB1 GLU 726 HB2 -0.04 0.04 0.06 -0.04 2.09 2.11 1a4lB1 GLU 726 HB3 -0.04 -0.00 -0.05 -0.04 1.99 1.86 1a4lB1 GLU 726 HG2 -0.01 0.01 0.00 -0.04 2.34 2.29 1a4lB1 GLU 726 HG3 -0.01 0.37 0.11 -0.04 2.34 2.78 1a4lB1 ALA 727 H -0.02 0.36 -0.39 -0.55 8.40 7.79 1a4lB1 ALA 727 HA -0.11 0.01 0.34 -0.75 4.34 3.82 1a4lB1 ALA 727 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1a4lB1 VAL 728 H 0.00 0.55 -0.10 -0.55 8.24 8.14 1a4lB1 VAL 728 HA 0.01 0.08 0.51 -0.75 4.13 3.98 1a4lB1 VAL 728 HB 0.02 -0.06 0.06 -0.04 2.12 2.10 1a4lB1 VAL 728 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1a4lB1 VAL 728 HG23 0.01 0.05 -0.09 -0.04 0.95 0.89 1a4lB1 ASP 729 H 0.01 0.60 0.01 -0.55 8.40 8.46 1a4lB1 ASP 729 HA 0.01 0.15 0.46 -0.75 4.63 4.50 1a4lB1 ASP 729 HB2 0.01 0.09 0.10 -0.04 2.71 2.87 1a4lB1 ASP 729 HB3 0.01 -0.03 -0.07 -0.04 2.70 2.57 1a4lB1 ILE 730 H -0.01 0.34 0.04 -0.55 8.25 8.08 1a4lB1 ILE 730 HA 0.01 0.16 0.82 -0.75 4.18 4.42 1a4lB1 ILE 730 HB -0.02 0.08 0.18 -0.04 1.89 2.09 1a4lB1 ILE 730 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.42 1a4lB1 ILE 730 HG13 0.00 -0.07 0.01 -0.04 1.21 1.11 1a4lB1 ILE 730 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1a4lB1 ILE 730 HD13 0.01 0.03 -0.11 -0.04 0.88 0.76 1a4lB1 LEU 731 H -0.05 0.43 0.09 -0.55 8.37 8.30 1a4lB1 LEU 731 HA 0.00 0.02 0.36 -0.75 4.35 3.98 1a4lB1 LEU 731 HB2 -0.19 -0.02 0.15 -0.04 1.64 1.55 1a4lB1 LEU 731 HB3 -0.43 0.01 -0.08 -0.04 1.64 1.10 1a4lB1 LEU 731 HG -1.00 -0.02 -0.04 -0.04 1.64 0.54 1a4lB1 LEU 731 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.73 1a4lB1 LEU 731 HD23 -0.28 -0.02 -0.08 -0.04 0.89 0.47 1a4lB1 LYS 732 H 0.01 -0.02 -0.72 -0.55 8.42 7.14 1a4lB1 LYS 732 HA 0.03 0.34 0.29 -0.75 4.32 4.22 1a4lB1 LYS 732 HB2 0.08 0.07 -0.09 -0.04 1.87 1.89 1a4lB1 LYS 732 HB3 0.05 -0.02 0.08 -0.04 1.79 1.86 1a4lB1 LYS 732 HG2 0.04 0.10 -0.41 -0.04 1.46 1.15 1a4lB1 LYS 732 HG3 0.04 -0.08 -0.11 -0.04 1.46 1.27 1a4lB1 LYS 732 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1a4lB1 LYS 732 HD3 0.02 0.17 -0.06 -0.04 1.68 1.78 1a4lB1 LYS 732 HE2 0.02 0.09 0.02 -0.04 2.99 3.09 1a4lB1 LYS 732 HE3 0.02 -0.11 -0.01 -0.04 2.99 2.86 1a4lB1 THR 733 H 0.02 0.30 0.01 -0.55 8.28 8.06 1a4lB1 THR 733 HA 0.14 0.09 0.37 -0.75 4.39 4.23 1a4lB1 THR 733 HB 0.07 0.07 -0.08 -0.04 4.32 4.34 1a4lB1 THR 733 HG23 0.08 -0.06 -0.32 -0.04 1.22 0.89 1a4lB1 GLU 734 H 0.18 0.47 0.29 -0.55 8.60 8.99 1a4lB1 GLU 734 HA 0.09 0.17 0.77 -0.75 4.29 4.57 1a4lB1 GLU 734 HB2 0.36 0.06 0.24 -0.04 2.09 2.72 1a4lB1 GLU 734 HB3 0.25 0.03 0.17 -0.04 1.99 2.39 1a4lB1 GLU 734 HG2 0.12 0.04 0.01 -0.04 2.34 2.47 1a4lB1 GLU 734 HG3 0.12 0.04 0.03 -0.04 2.34 2.49 1a4lB1 ARG 735 H 0.15 0.12 0.20 -0.55 8.46 8.38 1a4lB1 ARG 735 HA -0.01 0.23 0.79 -0.75 4.34 4.59 1a4lB1 ARG 735 HB2 0.16 -0.15 -0.02 -0.04 1.90 1.85 1a4lB1 ARG 735 HB3 0.11 -0.04 -0.06 -0.04 1.80 1.77 1a4lB1 ARG 735 HG2 -0.02 0.19 -0.09 -0.04 1.67 1.71 1a4lB1 ARG 735 HG3 0.05 0.01 -0.26 -0.04 1.67 1.43 1a4lB1 ARG 735 HD2 -0.03 -0.16 -0.16 -0.04 3.22 2.83 1a4lB1 ARG 735 HD3 -0.01 -0.05 -0.16 -0.04 3.22 2.97 1a4lB1 VAL 736 H -0.12 0.76 0.27 -0.55 8.24 8.59 1a4lB1 VAL 736 HA 0.03 0.18 0.95 -0.75 4.13 4.54 1a4lB1 VAL 736 HB -0.16 0.05 -0.02 -0.04 2.12 1.96 1a4lB1 VAL 736 HG13 0.13 -0.05 -0.27 -0.04 0.97 0.75 1a4lB1 VAL 736 HG23 -0.09 0.02 -0.25 -0.04 0.95 0.59 1a4lB1 GLY 737 H 0.08 0.81 0.25 -0.55 8.43 9.02 1a4lB1 GLY 737 HA2 -0.15 0.12 0.67 -0.51 4.01 4.15 1a4lB1 GLY 737 HA3 0.02 -0.06 0.27 -0.51 4.01 3.72 1a4lB1 HIS 738 H -0.33 0.67 0.22 -0.55 8.41 8.42 1a4lB1 HIS 738 HA -0.46 0.04 0.36 -0.75 4.63 3.81 1a4lB1 HIS 738 HB2 -0.14 0.13 0.45 -0.04 3.26 3.66 1a4lB1 HIS 738 HB3 -0.75 -0.03 0.11 -0.04 3.20 2.47 1a4lB1 HIS 738 HD2 0.18 -0.01 -0.19 -0.04 6.97 6.90 1a4lB1 HIS 738 HE1 0.21 -0.01 -0.06 -0.04 7.75 7.83 1a4lB1 GLY 739 H -0.02 0.38 0.05 -0.55 8.43 8.29 1a4lB1 GLY 739 HA2 0.10 -0.05 0.24 -0.51 4.01 3.79 1a4lB1 GLY 739 HA3 0.26 0.10 0.21 -0.51 4.01 4.06 1a4lB1 TYR 740 H -0.42 0.23 -0.17 -0.55 8.29 7.37 1a4lB1 TYR 740 HA -0.19 0.10 0.36 -0.75 4.56 4.06 1a4lB1 TYR 740 HB2 -0.20 0.20 -0.01 -0.04 3.06 3.01 1a4lB1 TYR 740 HB3 -0.36 -0.09 0.07 -0.04 2.98 2.56 1a4lB1 TYR 740 HD2 -0.09 0.15 -0.03 -0.04 7.15 7.14 1a4lB1 TYR 740 HE2 0.10 -0.04 -0.00 -0.04 6.85 6.87 1a4lB1 HIS 741 H 0.21 0.25 -0.16 -0.55 8.41 8.16 1a4lB1 HIS 741 HA 0.02 0.19 0.65 -0.75 4.63 4.74 1a4lB1 HIS 741 HB2 0.04 -0.08 -0.01 -0.04 3.26 3.17 1a4lB1 HIS 741 HB3 0.03 -0.10 0.10 -0.04 3.20 3.18 1a4lB1 HIS 741 HD2 0.02 -0.07 -0.04 -0.04 6.97 6.83 1a4lB1 HIS 741 HE1 0.10 0.36 0.10 -0.04 7.75 8.27 1a4lB1 THR 742 H 0.11 0.37 -0.50 -0.55 8.28 7.72 1a4lB1 THR 742 HA 0.13 -0.05 0.27 -0.75 4.39 3.99 1a4lB1 THR 742 HB 0.14 0.09 -0.05 -0.04 4.32 4.46 1a4lB1 THR 742 HG23 0.27 -0.01 -0.15 -0.04 1.22 1.30 1a4lB1 ILE 743 H -0.08 0.25 -0.37 -0.55 8.25 7.50 1a4lB1 ILE 743 HA -0.18 0.07 0.21 -0.75 4.18 3.52 1a4lB1 ILE 743 HB -0.44 0.01 0.07 -0.04 1.89 1.48 1a4lB1 ILE 743 HG12 -0.18 0.11 -0.03 -0.04 1.49 1.35 1a4lB1 ILE 743 HG13 -0.15 -0.01 -0.35 -0.04 1.21 0.66 1a4lB1 ILE 743 HG23 -0.63 0.02 -0.01 -0.04 0.93 0.27 1a4lB1 ILE 743 HD13 -0.23 -0.01 0.01 -0.04 0.88 0.60 1a4lB1 GLU 744 H 0.01 0.46 -0.70 -0.55 8.60 7.83 1a4lB1 GLU 744 HA -0.00 0.11 0.50 -0.75 4.29 4.14 1a4lB1 GLU 744 HB2 0.07 0.19 0.13 -0.04 2.09 2.44 1a4lB1 GLU 744 HB3 0.05 -0.06 0.13 -0.04 1.99 2.07 1a4lB1 GLU 744 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 1a4lB1 GLU 744 HG3 -0.03 -0.02 -0.05 -0.04 2.34 2.20 1a4lB1 ASP 745 H 0.06 0.52 -0.53 -0.55 8.40 7.90 1a4lB1 ASP 745 HA 0.05 0.15 0.77 -0.75 4.63 4.84 1a4lB1 ASP 745 HB2 0.06 -0.01 -0.01 -0.04 2.71 2.71 1a4lB1 ASP 745 HB3 0.09 0.03 0.22 -0.04 2.70 2.99 1a4lB1 GLU 746 H 0.05 0.25 -0.10 -0.55 8.60 8.26 1a4lB1 GLU 746 HA 0.15 0.12 0.37 -0.75 4.29 4.18 1a4lB1 GLU 746 HB2 0.05 -0.07 0.13 -0.04 2.09 2.16 1a4lB1 GLU 746 HB3 0.07 0.05 0.00 -0.04 1.99 2.08 1a4lB1 GLU 746 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 1a4lB1 GLU 746 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 1a4lB1 ALA 747 H 0.06 0.09 -0.19 -0.55 8.40 7.81 1a4lB1 ALA 747 HA 0.04 0.09 0.30 -0.75 4.34 4.02 1a4lB1 ALA 747 HB3 0.04 0.02 0.04 -0.04 1.41 1.46 1a4lB1 LEU 748 H 0.07 0.07 -0.17 -0.55 8.37 7.80 1a4lB1 LEU 748 HA 0.06 0.06 0.35 -0.75 4.35 4.05 1a4lB1 LEU 748 HB2 0.07 -0.06 0.06 -0.04 1.64 1.67 1a4lB1 LEU 748 HB3 0.10 0.13 0.11 -0.04 1.64 1.94 1a4lB1 LEU 748 HG 0.12 0.04 -0.24 -0.04 1.64 1.52 1a4lB1 LEU 748 HD13 0.06 0.00 -0.04 -0.04 0.93 0.91 1a4lB1 LEU 748 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.85 1a4lB1 TYR 749 H 0.20 0.65 -0.15 -0.55 8.29 8.44 1a4lB1 TYR 749 HA 0.05 -0.02 0.31 -0.75 4.56 4.15 1a4lB1 TYR 749 HB2 0.03 0.00 -0.29 -0.04 3.06 2.77 1a4lB1 TYR 749 HB3 0.02 0.11 0.12 -0.04 2.98 3.20 1a4lB1 TYR 749 HD2 -0.06 -0.02 -0.09 -0.04 7.15 6.95 1a4lB1 TYR 749 HE2 -0.26 0.02 -0.11 -0.04 6.85 6.46 1a4lB1 ASN 750 H 0.05 0.73 0.04 -0.55 8.53 8.80 1a4lB1 ASN 750 HA -0.32 0.03 0.35 -0.75 4.76 4.06 1a4lB1 ASN 750 HB2 -0.00 0.07 0.10 -0.04 2.88 3.00 1a4lB1 ASN 750 HB3 -0.04 -0.01 -0.00 -0.04 2.79 2.69 1a4lB1 ASN 750 HD21 0.08 -0.04 -0.03 -0.04 7.03 6.99 1a4lB1 ASN 750 HD22 0.05 -0.06 -0.15 -0.04 7.74 7.54 1a4lB1 ARG 751 H -0.01 0.55 -0.27 -0.55 8.46 8.18 1a4lB1 ARG 751 HA -0.02 0.02 0.39 -0.75 4.34 3.97 1a4lB1 ARG 751 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 1a4lB1 ARG 751 HB3 0.02 0.03 0.13 -0.04 1.80 1.94 1a4lB1 ARG 751 HG2 0.01 0.04 -0.20 -0.04 1.67 1.47 1a4lB1 ARG 751 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.59 1a4lB1 ARG 751 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.09 1a4lB1 ARG 751 HD3 0.02 -0.06 -0.06 -0.04 3.22 3.08 1a4lB1 LEU 752 H 0.01 0.66 -0.08 -0.55 8.37 8.42 1a4lB1 LEU 752 HA 0.01 0.04 0.36 -0.75 4.35 4.01 1a4lB1 LEU 752 HB2 0.14 0.19 0.16 -0.04 1.64 2.10 1a4lB1 LEU 752 HB3 0.27 -0.01 -0.09 -0.04 1.64 1.77 1a4lB1 LEU 752 HG -0.00 0.01 -0.07 -0.04 1.64 1.54 1a4lB1 LEU 752 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 1a4lB1 LEU 752 HD23 0.20 -0.03 -0.13 -0.04 0.89 0.89 1a4lB1 LEU 753 H -0.15 0.38 -0.44 -0.55 8.37 7.61 1a4lB1 LEU 753 HA -0.08 0.01 0.43 -0.75 4.35 3.95 1a4lB1 LEU 753 HB2 -0.39 0.03 0.18 -0.04 1.64 1.42 1a4lB1 LEU 753 HB3 -0.17 0.04 0.09 -0.04 1.64 1.56 1a4lB1 LEU 753 HG -0.15 0.09 -0.01 -0.04 1.64 1.53 1a4lB1 LEU 753 HD13 -0.43 -0.02 -0.06 -0.04 0.93 0.38 1a4lB1 LEU 753 HD23 -0.42 -0.03 -0.06 -0.04 0.89 0.33 1a4lB1 LYS 754 H -0.07 0.65 0.04 -0.55 8.42 8.49 1a4lB1 LYS 754 HA -0.03 -0.01 0.33 -0.75 4.32 3.86 1a4lB1 LYS 754 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.89 1a4lB1 LYS 754 HB3 -0.02 0.13 0.17 -0.04 1.79 2.02 1a4lB1 LYS 754 HG2 -0.01 0.04 -0.09 -0.04 1.46 1.36 1a4lB1 LYS 754 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.43 1a4lB1 LYS 754 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1a4lB1 LYS 754 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1a4lB1 LYS 754 HE2 -0.01 0.09 0.02 -0.04 2.99 3.05 1a4lB1 LYS 754 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 1a4lB1 GLU 755 H -0.02 0.24 -0.71 -0.55 8.60 7.56 1a4lB1 GLU 755 HA -0.01 0.11 0.70 -0.75 4.29 4.34 1a4lB1 GLU 755 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 1a4lB1 GLU 755 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.04 1a4lB1 GLU 755 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.22 1a4lB1 GLU 755 HG3 -0.00 0.04 -0.11 -0.04 2.34 2.22 1a4lB1 ASN 756 H -0.01 0.52 -0.34 -0.55 8.53 8.15 1a4lB1 ASN 756 HA 0.00 0.01 0.40 -0.75 4.76 4.42 1a4lB1 ASN 756 HB2 0.00 -0.02 -0.07 -0.04 2.88 2.75 1a4lB1 ASN 756 HB3 0.00 0.07 -0.04 -0.04 2.79 2.78 1a4lB1 ASN 756 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 1a4lB1 ASN 756 HD22 0.01 0.06 0.08 -0.04 7.74 7.86 1a4lB1 MET 757 H -0.03 0.41 -0.06 -0.55 8.47 8.24 1a4lB1 MET 757 HA -0.10 0.17 0.63 -0.75 4.52 4.47 1a4lB1 MET 757 HB2 -0.12 0.02 -0.01 -0.04 2.15 2.00 1a4lB1 MET 757 HB3 -0.17 -0.02 -0.02 -0.04 2.03 1.78 1a4lB1 MET 757 HG2 -0.45 -0.14 -0.19 -0.04 2.63 1.81 1a4lB1 MET 757 HG3 -1.26 -0.05 -0.54 -0.04 2.56 0.67 1a4lB1 MET 757 HE3 -0.06 0.04 -0.19 -0.04 2.10 1.85 1a4lB1 HIS 758 H -0.09 0.28 0.20 -0.55 8.41 8.26 1a4lB1 HIS 758 HA -0.09 0.37 0.77 -0.75 4.63 4.93 1a4lB1 HIS 758 HB2 -0.08 0.12 0.01 -0.04 3.26 3.27 1a4lB1 HIS 758 HB3 -0.12 -0.03 0.17 -0.04 3.20 3.18 1a4lB1 HIS 758 HD2 -0.05 -0.15 -0.38 -0.04 6.97 6.35 1a4lB1 HIS 758 HE1 -0.01 0.05 -0.55 -0.04 7.75 7.20 1a4lB1 PHE 759 H -0.20 0.73 0.37 -0.55 8.34 8.68 1a4lB1 PHE 759 HA -0.06 0.16 0.91 -0.75 4.62 4.87 1a4lB1 PHE 759 HB2 -0.05 -0.03 0.10 -0.04 3.15 3.13 1a4lB1 PHE 759 HB3 0.13 0.05 -0.08 -0.04 3.06 3.13 1a4lB1 PHE 759 HD2 -0.16 0.10 -0.11 -0.04 7.28 7.08 1a4lB1 PHE 759 HE2 -0.10 -0.03 -0.14 -0.04 7.38 7.07 1a4lB1 PHE 759 HZ -0.05 -0.03 -0.15 -0.04 7.32 7.04 1a4lB1 GLU 760 H -0.01 0.74 0.22 -0.55 8.60 9.01 1a4lB1 GLU 760 HA 0.03 0.08 0.66 -0.75 4.29 4.31 1a4lB1 GLU 760 HB2 -0.23 -0.18 0.22 -0.04 2.09 1.87 1a4lB1 GLU 760 HB3 -0.20 -0.05 -0.07 -0.04 1.99 1.63 1a4lB1 GLU 760 HG2 0.19 0.02 -0.21 -0.04 2.34 2.30 1a4lB1 GLU 760 HG3 0.20 0.08 -0.24 -0.04 2.34 2.34 1a4lB1 VAL 761 H 0.12 0.47 0.25 -0.55 8.24 8.53 1a4lB1 VAL 761 HA 0.15 0.02 0.74 -0.75 4.13 4.29 1a4lB1 VAL 761 HB 0.18 0.26 0.17 -0.04 2.12 2.69 1a4lB1 VAL 761 HG13 0.08 -0.04 -0.14 -0.04 0.97 0.83 1a4lB1 VAL 761 HG23 0.27 0.03 -0.10 -0.04 0.95 1.11 1a4lB1 CYS 762 H 0.26 0.15 0.04 -0.55 8.50 8.41 1a4lB1 CYS 762 HA 0.07 0.42 0.80 -0.75 4.58 5.11 1a4lB1 CYS 762 HB2 0.22 -0.10 0.12 -0.04 2.97 3.17 1a4lB1 CYS 762 HB3 0.16 0.01 -0.10 -0.04 2.97 2.99 1a4lB1 PRO 763 HA -0.28 0.05 0.42 -0.51 4.44 4.13 1a4lB1 PRO 763 HB2 -0.14 -0.04 0.14 -0.04 2.28 2.20 1a4lB1 PRO 763 HB3 -0.50 0.10 0.01 -0.04 2.02 1.59 1a4lB1 PRO 763 HG2 -0.31 0.15 0.02 -0.04 2.03 1.85 1a4lB1 PRO 763 HG3 -0.41 0.01 -0.02 -0.04 2.03 1.58 1a4lB1 PRO 763 HD2 -0.04 0.12 0.20 -0.04 3.68 3.92 1a4lB1 PRO 763 HD3 -0.05 0.17 -0.09 -0.04 3.65 3.64 1a4lB1 TRP 764 H 0.19 0.14 0.00 -0.55 7.97 7.75 1a4lB1 TRP 764 HA -0.03 0.14 0.36 -0.75 4.62 4.33 1a4lB1 TRP 764 HB2 -0.05 -0.03 0.04 -0.04 3.23 3.15 1a4lB1 TRP 764 HB3 -0.06 -0.04 0.06 -0.04 3.23 3.14 1a4lB1 TRP 764 HD1 0.12 -0.09 -0.12 -0.04 7.22 7.09 1a4lB1 TRP 764 HE1 0.14 0.54 0.07 -0.04 10.20 10.91 1a4lB1 TRP 764 HE3 -0.05 -0.08 0.01 -0.04 7.59 7.43 1a4lB1 TRP 764 HZ2 0.11 0.13 0.06 -0.04 7.44 7.70 1a4lB1 TRP 764 HZ3 -0.34 -0.00 0.01 -0.04 7.13 6.75 1a4lB1 TRP 764 HH2 -0.00 0.04 0.03 -0.04 7.19 7.22 1a4lB1 SER 765 H -0.05 0.09 -0.26 -0.55 8.46 7.69 1a4lB1 SER 765 HA -1.72 0.07 0.32 -0.75 4.49 2.40 1a4lB1 SER 765 HB2 -0.05 0.06 0.05 -0.04 3.95 3.96 1a4lB1 SER 765 HB3 0.05 0.04 0.00 -0.04 3.93 3.98 1a4lB1 SER 766 H 0.01 0.54 -0.12 -0.55 8.46 8.34 1a4lB1 SER 766 HA 0.03 -0.12 0.24 -0.75 4.49 3.88 1a4lB1 SER 766 HB2 -0.18 -0.09 0.04 -0.04 3.95 3.69 1a4lB1 SER 766 HB3 -0.06 -0.02 0.12 -0.04 3.93 3.93 1a4lB1 TYR 767 H 0.01 0.49 -0.55 -0.55 8.29 7.68 1a4lB1 TYR 767 HA 0.06 0.13 0.64 -0.75 4.56 4.64 1a4lB1 TYR 767 HB2 0.39 -0.05 0.08 -0.04 3.06 3.44 1a4lB1 TYR 767 HB3 -0.33 0.22 0.23 -0.04 2.98 3.05 1a4lB1 TYR 767 HD2 -0.64 0.01 0.01 -0.04 7.15 6.49 1a4lB1 TYR 767 HE2 -0.14 0.05 0.03 -0.04 6.85 6.75 1a4lB1 LEU 768 H -0.52 0.41 0.13 -0.55 8.37 7.85 1a4lB1 LEU 768 HA -0.44 0.08 0.26 -0.75 4.35 3.50 1a4lB1 LEU 768 HB2 -0.55 -0.01 0.09 -0.04 1.64 1.12 1a4lB1 LEU 768 HB3 0.04 -0.04 -0.12 -0.04 1.64 1.48 1a4lB1 LEU 768 HG -0.01 0.06 -0.23 -0.04 1.64 1.42 1a4lB1 LEU 768 HD13 -0.31 0.00 -0.37 -0.04 0.93 0.20 1a4lB1 LEU 768 HD23 -0.86 0.02 -0.04 -0.04 0.89 -0.03 1a4lB1 THR 769 H -0.20 0.54 -0.15 -0.55 8.28 7.92 1a4lB1 THR 769 HA 0.05 0.08 0.33 -0.75 4.39 4.10 1a4lB1 THR 769 HB 0.01 -0.12 -0.10 -0.04 4.32 4.07 1a4lB1 THR 769 HG23 -0.10 0.01 -0.08 -0.04 1.22 1.01 1a4lB1 GLY 770 H -0.15 0.28 -0.70 -0.55 8.43 7.31 1a4lB1 GLY 770 HA2 -0.17 0.20 0.25 -0.51 4.01 3.78 1a4lB1 GLY 770 HA3 -0.09 0.11 0.42 -0.51 4.01 3.94 1a4lB1 ALA 771 H 0.00 0.03 -0.20 -0.55 8.40 7.68 1a4lB1 ALA 771 HA 0.12 0.01 0.36 -0.75 4.34 4.07 1a4lB1 ALA 771 HB3 0.17 -0.00 0.08 -0.04 1.41 1.61 1a4lB1 TRP 772 H 0.13 0.59 -0.07 -0.55 7.97 8.08 1a4lB1 TRP 772 HA -0.18 0.12 0.85 -0.75 4.62 4.65 1a4lB1 TRP 772 HB2 -0.58 -0.10 -0.09 -0.04 3.23 2.41 1a4lB1 TRP 772 HB3 -0.19 0.00 -0.16 -0.04 3.23 2.85 1a4lB1 TRP 772 HD1 -0.34 -0.05 -0.14 -0.04 7.22 6.66 1a4lB1 TRP 772 HE1 -0.12 0.22 -0.52 -0.04 10.20 9.74 1a4lB1 TRP 772 HE3 0.12 -0.03 -0.15 -0.04 7.59 7.49 1a4lB1 TRP 772 HZ2 0.01 0.15 0.04 -0.04 7.44 7.60 1a4lB1 TRP 772 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 1a4lB1 TRP 772 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.16 1a4lB1 ASP 773 H -0.20 0.13 0.05 -0.55 8.40 7.84 1a4lB1 ASP 773 HA -0.38 0.19 0.58 -0.75 4.63 4.27 1a4lB1 ASP 773 HB2 -0.14 0.08 0.08 -0.04 2.71 2.68 1a4lB1 ASP 773 HB3 -0.20 -0.05 0.16 -0.04 2.70 2.57 1a4lB1 PRO 774 HA -1.98 0.08 0.28 -0.51 4.44 2.32 1a4lB1 PRO 774 HB2 -0.26 0.03 0.01 -0.04 2.28 2.02 1a4lB1 PRO 774 HB3 -0.41 0.03 0.12 -0.04 2.02 1.72 1a4lB1 PRO 774 HG2 -0.24 -0.04 0.08 -0.04 2.03 1.79 1a4lB1 PRO 774 HG3 -0.12 0.08 0.11 -0.04 2.03 2.05 1a4lB1 PRO 774 HD2 -0.37 0.04 0.29 -0.04 3.68 3.60 1a4lB1 PRO 774 HD3 -0.49 0.30 0.31 -0.04 3.65 3.73 1a4lB1 LYS 775 H -0.30 0.04 -0.37 -0.55 8.42 7.24 1a4lB1 LYS 775 HA -0.09 0.09 0.44 -0.75 4.32 4.01 1a4lB1 LYS 775 HB2 -0.11 -0.03 -0.04 -0.04 1.87 1.65 1a4lB1 LYS 775 HB3 -0.06 -0.00 0.06 -0.04 1.79 1.74 1a4lB1 LYS 775 HG2 -0.07 0.03 0.01 -0.04 1.46 1.39 1a4lB1 LYS 775 HG3 -0.12 -0.03 0.01 -0.04 1.46 1.28 1a4lB1 LYS 775 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 1a4lB1 LYS 775 HD3 -0.05 0.00 0.01 -0.04 1.68 1.59 1a4lB1 LYS 775 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 1a4lB1 LYS 775 HE3 -0.07 0.01 0.00 -0.04 2.99 2.90 1a4lB1 THR 776 H -0.20 0.55 -0.31 -0.55 8.28 7.77 1a4lB1 THR 776 HA 0.03 0.15 0.88 -0.75 4.39 4.69 1a4lB1 THR 776 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 1a4lB1 THR 776 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 1a4lB1 THR 777 H 0.08 0.10 0.10 -0.55 8.28 8.01 1a4lB1 THR 777 HA 0.19 0.10 0.53 -0.75 4.39 4.45 1a4lB1 THR 777 HB 0.04 0.04 0.08 -0.04 4.32 4.44 1a4lB1 THR 777 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 1a4lB1 HIS 778 H 0.02 0.15 0.14 -0.55 8.41 8.18 1a4lB1 HIS 778 HA -0.69 0.07 0.27 -0.75 4.63 3.53 1a4lB1 HIS 778 HB2 -0.98 0.14 0.10 -0.04 3.26 2.48 1a4lB1 HIS 778 HB3 -0.55 -0.06 0.02 -0.04 3.20 2.57 1a4lB1 HIS 778 HD2 -2.87 0.12 -0.06 -0.04 6.97 4.11 1a4lB1 HIS 778 HE1 -0.69 -0.00 -0.07 -0.04 7.75 6.94 1a4lB1 ALA 779 H -0.83 0.17 0.16 -0.55 8.40 7.36 1a4lB1 ALA 779 HA -0.38 0.12 0.38 -0.75 4.34 3.70 1a4lB1 ALA 779 HB3 -0.54 0.03 0.13 -0.04 1.41 0.99 1a4lB1 VAL 780 H 0.01 0.07 -0.31 -0.55 8.24 7.46 1a4lB1 VAL 780 HA -0.69 0.09 0.30 -0.75 4.13 3.08 1a4lB1 VAL 780 HB -0.28 -0.06 -0.00 -0.04 2.12 1.74 1a4lB1 VAL 780 HG13 -0.38 0.01 -0.17 -0.04 0.97 0.38 1a4lB1 VAL 780 HG23 -0.28 0.03 -0.07 -0.04 0.95 0.59 1a4lB1 VAL 781 H -0.16 0.48 -0.46 -0.55 8.24 7.54 1a4lB1 VAL 781 HA 0.00 0.11 0.41 -0.75 4.13 3.90 1a4lB1 VAL 781 HB -0.07 0.11 0.05 -0.04 2.12 2.17 1a4lB1 VAL 781 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 1a4lB1 VAL 781 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 1a4lB1 ARG 782 H -0.15 0.24 -0.10 -0.55 8.46 7.90 1a4lB1 ARG 782 HA 0.00 0.04 0.40 -0.75 4.34 4.02 1a4lB1 ARG 782 HB2 -0.11 -0.02 0.10 -0.04 1.90 1.83 1a4lB1 ARG 782 HB3 -0.16 0.16 0.18 -0.04 1.80 1.94 1a4lB1 ARG 782 HG2 -0.30 -0.04 -0.03 -0.04 1.67 1.26 1a4lB1 ARG 782 HG3 0.14 0.02 -0.21 -0.04 1.67 1.57 1a4lB1 ARG 782 HD2 0.04 -0.00 0.02 -0.04 3.22 3.25 1a4lB1 ARG 782 HD3 -0.04 -0.00 0.00 -0.04 3.22 3.14 1a4lB1 PHE 783 H -0.03 0.43 -0.20 -0.55 8.34 7.99 1a4lB1 PHE 783 HA 0.02 0.00 0.20 -0.75 4.62 4.09 1a4lB1 PHE 783 HB2 -0.43 0.07 0.07 -0.04 3.15 2.82 1a4lB1 PHE 783 HB3 -0.31 0.04 -0.15 -0.04 3.06 2.60 1a4lB1 PHE 783 HD2 -0.19 -0.04 -0.14 -0.04 7.28 6.86 1a4lB1 PHE 783 HE2 -0.30 -0.02 -0.12 -0.04 7.38 6.90 1a4lB1 PHE 783 HZ -0.50 0.15 -0.11 -0.04 7.32 6.81 1a4lB1 LYS 784 H -0.03 0.42 -0.38 -0.55 8.42 7.87 1a4lB1 LYS 784 HA 0.12 0.04 0.41 -0.75 4.32 4.13 1a4lB1 LYS 784 HB2 -0.34 -0.04 0.08 -0.04 1.87 1.53 1a4lB1 LYS 784 HB3 -0.15 0.12 0.24 -0.04 1.79 1.96 1a4lB1 LYS 784 HG2 -0.20 0.02 -0.27 -0.04 1.46 0.97 1a4lB1 LYS 784 HG3 -0.32 -0.07 -0.02 -0.04 1.46 1.02 1a4lB1 LYS 784 HD2 -0.50 -0.05 -0.03 -0.04 1.69 1.07 1a4lB1 LYS 784 HD3 -1.49 -0.06 -0.05 -0.04 1.68 0.04 1a4lB1 LYS 784 HE2 -0.16 0.20 -0.06 -0.04 2.99 2.92 1a4lB1 LYS 784 HE3 -0.16 -0.04 0.05 -0.04 2.99 2.80 1a4lB1 ASN 785 H -0.02 0.62 0.05 -0.55 8.53 8.64 1a4lB1 ASN 785 HA -0.03 0.03 0.45 -0.75 4.76 4.45 1a4lB1 ASN 785 HB2 0.01 0.02 0.16 -0.04 2.88 3.03 1a4lB1 ASN 785 HB3 -0.00 -0.05 0.06 -0.04 2.79 2.76 1a4lB1 ASN 785 HD21 -0.03 -0.06 -0.04 -0.04 7.03 6.86 1a4lB1 ASN 785 HD22 -0.02 -0.07 -0.14 -0.04 7.74 7.47 1a4lB1 ASP 786 H 0.08 0.60 -0.22 -0.55 8.40 8.32 1a4lB1 ASP 786 HA 0.04 0.07 0.52 -0.75 4.63 4.51 1a4lB1 ASP 786 HB2 0.15 0.03 -0.02 -0.04 2.71 2.82 1a4lB1 ASP 786 HB3 0.04 -0.03 0.10 -0.04 2.70 2.77 1a4lB1 LYS 787 H 0.04 0.40 -0.70 -0.55 8.42 7.61 1a4lB1 LYS 787 HA 0.05 0.06 0.31 -0.75 4.32 3.98 1a4lB1 LYS 787 HB2 0.01 0.06 -0.16 -0.04 1.87 1.74 1a4lB1 LYS 787 HB3 0.01 -0.06 0.17 -0.04 1.79 1.87 1a4lB1 LYS 787 HG2 0.00 0.08 -0.10 -0.04 1.46 1.40 1a4lB1 LYS 787 HG3 -0.00 -0.09 -0.01 -0.04 1.46 1.31 1a4lB1 LYS 787 HD2 -0.02 -0.09 0.05 -0.04 1.69 1.59 1a4lB1 LYS 787 HD3 -0.00 0.26 0.14 -0.04 1.68 2.03 1a4lB1 LYS 787 HE2 -0.03 0.06 0.05 -0.04 2.99 3.03 1a4lB1 LYS 787 HE3 -0.03 -0.10 0.02 -0.04 2.99 2.84 1a4lB1 ALA 788 H 0.12 0.39 -0.28 -0.55 8.40 8.09 1a4lB1 ALA 788 HA 0.03 0.07 0.35 -0.75 4.34 4.04 1a4lB1 ALA 788 HB3 -0.01 -0.04 -0.03 -0.04 1.41 1.28 1a4lB1 ASN 789 H 0.09 0.19 0.13 -0.55 8.53 8.39 1a4lB1 ASN 789 HA 0.04 0.10 0.60 -0.75 4.76 4.75 1a4lB1 ASN 789 HB2 0.05 0.02 0.03 -0.04 2.88 2.95 1a4lB1 ASN 789 HB3 0.06 0.24 0.02 -0.04 2.79 3.07 1a4lB1 ASN 789 HD21 0.14 -0.00 -0.13 -0.04 7.03 6.99 1a4lB1 ASN 789 HD22 0.07 0.19 -0.27 -0.04 7.74 7.69 1a4lB1 TYR 790 H -0.18 0.33 0.23 -0.55 8.29 8.12 1a4lB1 TYR 790 HA -0.44 0.14 0.81 -0.75 4.56 4.32 1a4lB1 TYR 790 HB2 0.14 -0.03 0.16 -0.04 3.06 3.29 1a4lB1 TYR 790 HB3 0.12 -0.02 -0.25 -0.04 2.98 2.79 1a4lB1 TYR 790 HD2 0.11 0.08 -0.36 -0.04 7.15 6.94 1a4lB1 TYR 790 HE2 0.16 0.02 -0.22 -0.04 6.85 6.77 1a4lB1 SER 791 H 0.12 0.35 0.39 -0.55 8.46 8.77 1a4lB1 SER 791 HA 0.07 0.22 0.84 -0.75 4.49 4.86 1a4lB1 SER 791 HB2 0.18 0.02 -0.00 -0.04 3.95 4.11 1a4lB1 SER 791 HB3 0.32 0.11 -0.10 -0.04 3.93 4.22 1a4lB1 LEU 792 H 0.10 0.26 0.17 -0.55 8.37 8.35 1a4lB1 LEU 792 HA 0.05 0.12 0.85 -0.75 4.35 4.61 1a4lB1 LEU 792 HB2 -0.14 0.03 0.14 -0.04 1.64 1.63 1a4lB1 LEU 792 HB3 -0.22 -0.00 0.05 -0.04 1.64 1.43 1a4lB1 LEU 792 HG -0.33 -0.07 -0.05 -0.04 1.64 1.15 1a4lB1 LEU 792 HD13 0.03 0.02 -0.10 -0.04 0.93 0.84 1a4lB1 LEU 792 HD23 -0.91 0.01 -0.07 -0.04 0.89 -0.12 1a4lB1 ASN 793 H 0.06 0.55 0.38 -0.55 8.53 8.98 1a4lB1 ASN 793 HA 0.16 0.14 0.92 -0.75 4.76 5.23 1a4lB1 ASN 793 HB2 0.07 0.05 -0.13 -0.04 2.88 2.83 1a4lB1 ASN 793 HB3 0.19 0.16 0.13 -0.04 2.79 3.23 1a4lB1 ASN 793 HD21 0.15 -0.02 -0.30 -0.04 7.03 6.82 1a4lB1 ASN 793 HD22 0.08 0.39 -0.38 -0.04 7.74 7.78 1a4lB1 THR 794 H 0.19 0.16 0.16 -0.55 8.28 8.24 1a4lB1 THR 794 HA 0.21 0.09 0.55 -0.75 4.39 4.49 1a4lB1 THR 794 HB 0.17 0.03 0.02 -0.04 4.32 4.50 1a4lB1 THR 794 HG23 0.24 -0.01 -0.25 -0.04 1.22 1.16 1a4lB1 ASP 795 H 0.29 0.29 0.16 -0.55 8.40 8.60 1a4lB1 ASP 795 HA 0.45 0.06 0.31 -0.75 4.63 4.69 1a4lB1 ASP 795 HB2 0.35 -0.00 -0.38 -0.04 2.71 2.63 1a4lB1 ASP 795 HB3 0.55 -0.01 0.29 -0.04 2.70 3.48 1a4lB1 ASP 796 H 0.56 0.36 0.09 -0.55 8.40 8.87 1a4lB1 ASP 796 HA 0.28 0.21 0.72 -0.75 4.63 5.09 1a4lB1 ASP 796 HB2 -0.31 -0.00 0.20 -0.04 2.71 2.56 1a4lB1 ASP 796 HB3 0.08 0.00 0.19 -0.04 2.70 2.93 1a4lB1 PRO 797 HA 0.28 -0.00 0.25 -0.51 4.44 4.46 1a4lB1 PRO 797 HB2 0.11 0.05 -0.01 -0.04 2.28 2.39 1a4lB1 PRO 797 HB3 0.14 0.24 0.04 -0.04 2.02 2.39 1a4lB1 PRO 797 HG2 0.18 0.08 -0.03 -0.04 2.03 2.22 1a4lB1 PRO 797 HG3 0.20 -0.08 -0.13 -0.04 2.03 1.98 1a4lB1 PRO 797 HD2 0.21 0.35 0.11 -0.04 3.68 4.31 1a4lB1 PRO 797 HD3 0.28 0.02 -0.31 -0.04 3.65 3.60 1a4lB1 LEU 798 H 0.07 0.47 -0.09 -0.55 8.37 8.27 1a4lB1 LEU 798 HA -0.00 0.09 0.48 -0.75 4.35 4.16 1a4lB1 LEU 798 HB2 -0.07 -0.00 -0.06 -0.04 1.64 1.47 1a4lB1 LEU 798 HB3 -0.11 -0.04 -0.10 -0.04 1.64 1.35 1a4lB1 LEU 798 HG -0.25 0.07 -0.36 -0.04 1.64 1.06 1a4lB1 LEU 798 HD13 -0.15 0.06 -0.04 -0.04 0.93 0.75 1a4lB1 LEU 798 HD23 -0.64 -0.02 -0.11 -0.04 0.89 0.07 1a4lB1 ILE 799 H -0.12 0.11 -0.07 -0.55 8.25 7.62 1a4lB1 ILE 799 HA -0.08 0.22 0.30 -0.75 4.18 3.86 1a4lB1 ILE 799 HB -0.37 -0.06 0.14 -0.04 1.89 1.56 1a4lB1 ILE 799 HG12 -0.33 0.01 0.02 -0.04 1.49 1.15 1a4lB1 ILE 799 HG13 -0.17 0.22 0.02 -0.04 1.21 1.23 1a4lB1 ILE 799 HG23 -0.14 0.02 -0.14 -0.04 0.93 0.63 1a4lB1 ILE 799 HD13 -0.40 -0.05 -0.02 -0.04 0.88 0.37 1a4lB1 PHE 800 H -0.01 0.39 -0.15 -0.55 8.34 8.01 1a4lB1 PHE 800 HA 0.14 0.19 0.68 -0.75 4.62 4.87 1a4lB1 PHE 800 HB2 0.28 -0.02 -0.08 -0.04 3.15 3.29 1a4lB1 PHE 800 HB3 0.25 -0.02 0.00 -0.04 3.06 3.25 1a4lB1 PHE 800 HD2 0.07 0.08 -0.08 -0.04 7.28 7.30 1a4lB1 PHE 800 HE2 -0.04 -0.05 -0.05 -0.04 7.38 7.20 1a4lB1 PHE 800 HZ -0.69 -0.06 -0.06 -0.04 7.32 6.47 1a4lB1 LYS 801 H 0.18 0.20 -0.61 -0.55 8.42 7.64 1a4lB1 LYS 801 HA 0.13 0.01 0.37 -0.75 4.32 4.08 1a4lB1 LYS 801 HB2 0.26 0.14 0.09 -0.04 1.87 2.31 1a4lB1 LYS 801 HB3 0.13 -0.10 0.12 -0.04 1.79 1.89 1a4lB1 LYS 801 HG2 0.09 0.12 0.04 -0.04 1.46 1.68 1a4lB1 LYS 801 HG3 0.17 -0.00 -0.25 -0.04 1.46 1.34 1a4lB1 LYS 801 HD2 0.08 -0.13 -0.07 -0.04 1.69 1.53 1a4lB1 LYS 801 HD3 0.07 0.31 -0.03 -0.04 1.68 1.99 1a4lB1 LYS 801 HE2 0.14 0.04 -0.28 -0.04 2.99 2.85 1a4lB1 LYS 801 HE3 0.15 -0.02 -0.08 -0.04 2.99 3.01 1a4lB1 SER 802 H 0.19 0.52 0.16 -0.55 8.46 8.78 1a4lB1 SER 802 HA 0.06 0.13 0.64 -0.75 4.49 4.56 1a4lB1 SER 802 HB2 0.09 -0.11 0.12 -0.04 3.95 4.01 1a4lB1 SER 802 HB3 0.26 0.28 -0.25 -0.04 3.93 4.17 1a4lB1 THR 803 H -0.00 0.14 0.23 -0.55 8.28 8.10 1a4lB1 THR 803 HA 0.03 0.25 0.76 -0.75 4.39 4.68 1a4lB1 THR 803 HB -0.03 0.05 0.15 -0.04 4.32 4.44 1a4lB1 THR 803 HG23 -0.02 0.05 -0.15 -0.04 1.22 1.06 1a4lB1 LEU 804 H -0.01 0.31 0.13 -0.55 8.37 8.26 1a4lB1 LEU 804 HA 0.10 0.01 0.33 -0.75 4.35 4.03 1a4lB1 LEU 804 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 1a4lB1 LEU 804 HB3 -0.08 0.16 0.04 -0.04 1.64 1.72 1a4lB1 LEU 804 HG 0.04 0.06 -0.03 -0.04 1.64 1.67 1a4lB1 LEU 804 HD13 0.19 -0.01 -0.05 -0.04 0.93 1.02 1a4lB1 LEU 804 HD23 0.03 0.05 -0.07 -0.04 0.89 0.86 1a4lB1 ASP 805 H -0.05 0.08 -0.38 -0.55 8.40 7.50 1a4lB1 ASP 805 HA -0.07 0.09 0.39 -0.75 4.63 4.28 1a4lB1 ASP 805 HB2 -0.09 0.09 0.07 -0.04 2.71 2.74 1a4lB1 ASP 805 HB3 -0.07 0.03 -0.01 -0.04 2.70 2.61 1a4lB1 THR 806 H -0.05 0.32 -0.24 -0.55 8.28 7.75 1a4lB1 THR 806 HA -0.22 0.12 0.38 -0.75 4.39 3.91 1a4lB1 THR 806 HB -0.13 -0.04 0.16 -0.04 4.32 4.26 1a4lB1 THR 806 HG23 -0.93 0.04 0.00 -0.04 1.22 0.29 1a4lB1 ASP 807 H 0.01 0.22 -0.12 -0.55 8.40 7.97 1a4lB1 ASP 807 HA -0.06 -0.02 0.38 -0.75 4.63 4.17 1a4lB1 ASP 807 HB2 0.06 0.15 0.05 -0.04 2.71 2.93 1a4lB1 ASP 807 HB3 -0.07 -0.02 0.08 -0.04 2.70 2.65 1a4lB1 TYR 808 H 0.19 0.34 -0.20 -0.55 8.29 8.07 1a4lB1 TYR 808 HA -0.20 0.04 0.34 -0.75 4.56 4.00 1a4lB1 TYR 808 HB2 -0.18 0.01 0.16 -0.04 3.06 3.01 1a4lB1 TYR 808 HB3 -0.37 -0.02 -0.05 -0.04 2.98 2.50 1a4lB1 TYR 808 HD2 -0.90 0.12 0.00 -0.04 7.15 6.32 1a4lB1 TYR 808 HE2 -0.36 0.02 -0.00 -0.04 6.85 6.47 1a4lB1 GLN 809 H -0.01 0.75 0.00 -0.55 8.47 8.68 1a4lB1 GLN 809 HA 0.03 0.03 0.46 -0.75 4.36 4.14 1a4lB1 GLN 809 HB2 -0.11 0.08 0.18 -0.04 2.15 2.27 1a4lB1 GLN 809 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.97 1a4lB1 GLN 809 HG2 -0.02 -0.11 0.17 -0.04 2.40 2.40 1a4lB1 GLN 809 HG3 -0.07 -0.05 -0.00 -0.04 2.39 2.23 1a4lB1 GLN 809 HE21 -0.02 0.68 0.07 -0.04 6.97 7.66 1a4lB1 GLN 809 HE22 -0.04 -0.16 -0.03 -0.04 7.69 7.42 1a4lB1 MET 810 H -0.13 0.54 -0.18 -0.55 8.47 8.16 1a4lB1 MET 810 HA -0.12 -0.00 0.45 -0.75 4.52 4.09 1a4lB1 MET 810 HB2 -0.19 0.08 0.12 -0.04 2.15 2.13 1a4lB1 MET 810 HB3 -0.17 0.09 0.19 -0.04 2.03 2.09 1a4lB1 MET 810 HG2 -0.18 -0.00 -0.16 -0.04 2.63 2.26 1a4lB1 MET 810 HG3 -0.05 0.01 0.01 -0.04 2.56 2.49 1a4lB1 MET 810 HE3 0.06 0.04 -0.16 -0.04 2.10 2.00 1a4lB1 THR 811 H -0.22 0.51 -0.10 -0.55 8.28 7.92 1a4lB1 THR 811 HA -0.46 0.01 0.44 -0.75 4.39 3.62 1a4lB1 THR 811 HB -1.75 -0.07 0.03 -0.04 4.32 2.49 1a4lB1 THR 811 HG23 -0.62 -0.00 -0.00 -0.04 1.22 0.56 1a4lB1 LYS 812 H -0.01 0.23 -0.36 -0.55 8.42 7.73 1a4lB1 LYS 812 HA 0.07 0.00 0.76 -0.75 4.32 4.40 1a4lB1 LYS 812 HB2 0.40 -0.02 0.05 -0.04 1.87 2.26 1a4lB1 LYS 812 HB3 0.12 -0.03 0.22 -0.04 1.79 2.05 1a4lB1 LYS 812 HG2 0.07 -0.02 -0.20 -0.04 1.46 1.27 1a4lB1 LYS 812 HG3 0.12 0.13 0.04 -0.04 1.46 1.71 1a4lB1 LYS 812 HD2 0.25 0.02 0.03 -0.04 1.69 1.95 1a4lB1 LYS 812 HD3 0.11 -0.02 -0.00 -0.04 1.68 1.72 1a4lB1 LYS 812 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 1a4lB1 LYS 812 HE3 0.09 -0.04 0.01 -0.04 2.99 3.01 1a4lB1 LYS 813 H -0.01 0.69 0.23 -0.55 8.42 8.78 1a4lB1 LYS 813 HA 0.00 -0.00 0.44 -0.75 4.32 4.00 1a4lB1 LYS 813 HB2 -0.02 0.01 0.17 -0.04 1.87 1.99 1a4lB1 LYS 813 HB3 -0.04 -0.02 0.15 -0.04 1.79 1.84 1a4lB1 LYS 813 HG2 -0.02 -0.02 -0.14 -0.04 1.46 1.25 1a4lB1 LYS 813 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.44 1a4lB1 LYS 813 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1a4lB1 LYS 813 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 1a4lB1 LYS 813 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 1a4lB1 LYS 813 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 1a4lB1 ASP 814 H -0.05 0.39 -0.00 -0.55 8.40 8.19 1a4lB1 ASP 814 HA -0.01 0.09 0.72 -0.75 4.63 4.68 1a4lB1 ASP 814 HB2 -0.05 0.09 0.05 -0.04 2.71 2.76 1a4lB1 ASP 814 HB3 0.01 -0.06 0.11 -0.04 2.70 2.72 1a4lB1 MET 815 H -0.00 0.10 0.06 -0.55 8.47 8.08 1a4lB1 MET 815 HA 0.02 -0.07 0.36 -0.75 4.52 4.07 1a4lB1 MET 815 HB2 -0.16 0.51 0.30 -0.04 2.15 2.76 1a4lB1 MET 815 HB3 0.07 -0.10 0.08 -0.04 2.03 2.04 1a4lB1 MET 815 HG2 -0.12 -0.10 -0.02 -0.04 2.63 2.35 1a4lB1 MET 815 HG3 -0.16 -0.02 -0.39 -0.04 2.56 1.96 1a4lB1 MET 815 HE3 -0.62 0.01 -0.12 -0.04 2.10 1.33 1a4lB1 GLY 816 H 0.03 0.31 -0.84 -0.55 8.43 7.39 1a4lB1 GLY 816 HA2 0.02 0.15 0.25 -0.51 4.01 3.93 1a4lB1 GLY 816 HA3 0.02 -0.06 0.34 -0.51 4.01 3.79 1a4lB1 PHE 817 H 0.25 0.62 0.15 -0.55 8.34 8.81 1a4lB1 PHE 817 HA -0.25 0.00 0.53 -0.75 4.62 4.15 1a4lB1 PHE 817 HB2 -0.23 0.06 -0.22 -0.04 3.15 2.72 1a4lB1 PHE 817 HB3 -0.95 -0.05 -0.10 -0.04 3.06 1.92 1a4lB1 PHE 817 HD2 -0.10 0.02 -0.19 -0.04 7.28 6.97 1a4lB1 PHE 817 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.23 1a4lB1 PHE 817 HZ -0.18 -0.04 -0.17 -0.04 7.32 6.89 1a4lB1 THR 818 H -0.39 0.03 0.22 -0.55 8.28 7.59 1a4lB1 THR 818 HA -0.19 0.32 0.88 -0.75 4.39 4.65 1a4lB1 THR 818 HB -0.12 -0.16 0.19 -0.04 4.32 4.19 1a4lB1 THR 818 HG23 -0.09 0.08 -0.02 -0.04 1.22 1.15 1a4lB1 GLU 819 H -0.06 0.23 0.19 -0.55 8.60 8.41 1a4lB1 GLU 819 HA 0.21 0.14 0.43 -0.75 4.29 4.32 1a4lB1 GLU 819 HB2 0.15 0.10 0.16 -0.04 2.09 2.45 1a4lB1 GLU 819 HB3 0.04 -0.05 0.15 -0.04 1.99 2.08 1a4lB1 GLU 819 HG2 0.18 -0.01 -0.14 -0.04 2.34 2.33 1a4lB1 GLU 819 HG3 0.36 0.04 0.03 -0.04 2.34 2.72 1a4lB1 GLU 820 H -0.09 0.07 -0.11 -0.55 8.60 7.93 1a4lB1 GLU 820 HA -0.06 0.12 0.39 -0.75 4.29 3.98 1a4lB1 GLU 820 HB2 -0.06 0.02 0.12 -0.04 2.09 2.13 1a4lB1 GLU 820 HB3 -0.11 -0.04 0.09 -0.04 1.99 1.89 1a4lB1 GLU 820 HG2 -0.07 0.03 -0.13 -0.04 2.34 2.14 1a4lB1 GLU 820 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 1a4lB1 GLU 821 H -0.25 0.05 -0.24 -0.55 8.60 7.61 1a4lB1 GLU 821 HA -0.16 0.10 0.44 -0.75 4.29 3.92 1a4lB1 GLU 821 HB2 -0.32 0.01 0.12 -0.04 2.09 1.86 1a4lB1 GLU 821 HB3 -0.46 0.01 0.15 -0.04 1.99 1.65 1a4lB1 GLU 821 HG2 -0.78 0.02 -0.01 -0.04 2.34 1.53 1a4lB1 GLU 821 HG3 -0.18 -0.02 -0.17 -0.04 2.34 1.93 1a4lB1 PHE 822 H -0.37 0.51 -0.11 -0.55 8.34 7.82 1a4lB1 PHE 822 HA -0.24 -0.02 0.37 -0.75 4.62 3.98 1a4lB1 PHE 822 HB2 -0.92 0.12 0.15 -0.04 3.15 2.46 1a4lB1 PHE 822 HB3 -1.74 0.00 0.02 -0.04 3.06 1.30 1a4lB1 PHE 822 HD2 -0.06 -0.04 -0.08 -0.04 7.28 7.07 1a4lB1 PHE 822 HE2 -0.04 0.06 -0.16 -0.04 7.38 7.20 1a4lB1 PHE 822 HZ 0.02 0.12 -0.13 -0.04 7.32 7.29 1a4lB1 LYS 823 H -0.16 0.44 -0.34 -0.55 8.42 7.81 1a4lB1 LYS 823 HA 0.02 0.09 0.53 -0.75 4.32 4.20 1a4lB1 LYS 823 HB2 -0.07 0.13 0.19 -0.04 1.87 2.08 1a4lB1 LYS 823 HB3 -0.03 -0.04 0.00 -0.04 1.79 1.69 1a4lB1 LYS 823 HG2 -0.63 0.01 0.01 -0.04 1.46 0.80 1a4lB1 LYS 823 HG3 -0.03 0.16 0.03 -0.04 1.46 1.59 1a4lB1 LYS 823 HD2 -0.07 -0.06 -0.01 -0.04 1.69 1.51 1a4lB1 LYS 823 HD3 -0.14 0.00 0.01 -0.04 1.68 1.51 1a4lB1 LYS 823 HE2 -0.35 0.02 0.04 -0.04 2.99 2.66 1a4lB1 LYS 823 HE3 -0.03 -0.08 -0.04 -0.04 2.99 2.80 1a4lB1 ARG 824 H -0.06 0.45 0.03 -0.55 8.46 8.32 1a4lB1 ARG 824 HA -0.00 0.00 0.40 -0.75 4.34 3.99 1a4lB1 ARG 824 HB2 -0.05 0.03 0.17 -0.04 1.90 2.00 1a4lB1 ARG 824 HB3 -0.09 0.07 0.16 -0.04 1.80 1.90 1a4lB1 ARG 824 HG2 -0.04 0.01 -0.03 -0.04 1.67 1.57 1a4lB1 ARG 824 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.63 1a4lB1 ARG 824 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 1a4lB1 ARG 824 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.09 1a4lB1 LEU 825 H -0.08 0.62 -0.17 -0.55 8.37 8.20 1a4lB1 LEU 825 HA -0.26 0.12 0.51 -0.75 4.35 3.96 1a4lB1 LEU 825 HB2 -0.21 -0.00 0.07 -0.04 1.64 1.47 1a4lB1 LEU 825 HB3 -0.02 0.10 0.22 -0.04 1.64 1.90 1a4lB1 LEU 825 HG -0.11 -0.05 -0.06 -0.04 1.64 1.37 1a4lB1 LEU 825 HD13 0.25 -0.03 -0.08 -0.04 0.93 1.03 1a4lB1 LEU 825 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1a4lB1 ASN 826 H 0.07 0.57 -0.02 -0.55 8.53 8.61 1a4lB1 ASN 826 HA 0.12 -0.06 0.40 -0.75 4.76 4.47 1a4lB1 ASN 826 HB2 0.34 0.18 0.25 -0.04 2.88 3.61 1a4lB1 ASN 826 HB3 0.27 -0.05 0.07 -0.04 2.79 3.04 1a4lB1 ASN 826 HD21 0.40 -0.13 0.13 -0.04 7.03 7.39 1a4lB1 ASN 826 HD22 0.19 0.25 0.14 -0.04 7.74 8.27 1a4lB1 ILE 827 H 0.10 0.62 -0.20 -0.55 8.25 8.22 1a4lB1 ILE 827 HA 0.04 -0.00 0.46 -0.75 4.18 3.93 1a4lB1 ILE 827 HB 0.04 0.11 0.16 -0.04 1.89 2.16 1a4lB1 ILE 827 HG12 -0.08 -0.07 0.02 -0.04 1.49 1.32 1a4lB1 ILE 827 HG13 0.12 0.11 0.03 -0.04 1.21 1.43 1a4lB1 ILE 827 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.91 1a4lB1 ILE 827 HD13 -0.36 -0.02 -0.07 -0.04 0.88 0.39 1a4lB1 ASN 828 H 0.02 0.59 -0.12 -0.55 8.53 8.47 1a4lB1 ASN 828 HA 0.03 -0.02 0.34 -0.75 4.76 4.35 1a4lB1 ASN 828 HB2 -0.02 0.27 0.34 -0.04 2.88 3.42 1a4lB1 ASN 828 HB3 0.08 -0.09 -0.01 -0.04 2.79 2.73 1a4lB1 ASN 828 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.99 1a4lB1 ASN 828 HD22 -0.06 -0.09 0.11 -0.04 7.74 7.66 1a4lB1 ALA 829 H 0.06 0.47 -0.17 -0.55 8.40 8.21 1a4lB1 ALA 829 HA -0.13 0.00 0.23 -0.75 4.34 3.68 1a4lB1 ALA 829 HB3 0.09 -0.01 -0.02 -0.04 1.41 1.44 1a4lB1 ALA 830 H 0.02 0.42 -0.43 -0.55 8.40 7.86 1a4lB1 ALA 830 HA -0.04 -0.05 0.37 -0.75 4.34 3.86 1a4lB1 ALA 830 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1a4lB1 LYS 831 H -0.02 0.48 -0.01 -0.55 8.42 8.32 1a4lB1 LYS 831 HA -0.04 -0.02 0.40 -0.75 4.32 3.91 1a4lB1 LYS 831 HB2 -0.01 0.11 0.13 -0.04 1.87 2.05 1a4lB1 LYS 831 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.75 1a4lB1 LYS 831 HG2 0.01 -0.06 0.01 -0.04 1.46 1.38 1a4lB1 LYS 831 HG3 0.03 0.10 0.02 -0.04 1.46 1.57 1a4lB1 LYS 831 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1a4lB1 LYS 831 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.59 1a4lB1 LYS 831 HE2 0.04 0.01 -0.25 -0.04 2.99 2.75 1a4lB1 LYS 831 HE3 0.02 0.05 -0.01 -0.04 2.99 3.02 1a4lB1 SER 832 H -0.15 0.44 -0.36 -0.55 8.46 7.85 1a4lB1 SER 832 HA -0.16 0.16 0.62 -0.75 4.49 4.35 1a4lB1 SER 832 HB2 -0.73 -0.06 -0.05 -0.04 3.95 3.06 1a4lB1 SER 832 HB3 -0.45 -0.07 0.08 -0.04 3.93 3.46 1a4lB1 SER 833 H -0.17 0.34 -0.54 -0.55 8.46 7.54 1a4lB1 SER 833 HA -0.28 -0.03 0.41 -0.75 4.49 3.83 1a4lB1 SER 833 HB2 0.02 -0.18 0.07 -0.04 3.95 3.82 1a4lB1 SER 833 HB3 -0.06 0.10 0.11 -0.04 3.93 4.03 1a4lB1 PHE 834 H -0.00 0.04 0.05 -0.55 8.34 7.87 1a4lB1 PHE 834 HA -0.44 0.30 0.75 -0.75 4.62 4.48 1a4lB1 PHE 834 HB2 -0.02 -0.13 0.04 -0.04 3.15 3.00 1a4lB1 PHE 834 HB3 -0.17 0.15 0.20 -0.04 3.06 3.20 1a4lB1 PHE 834 HD2 -0.38 0.03 -0.14 -0.04 7.28 6.75 1a4lB1 PHE 834 HE2 -0.03 -0.04 -0.15 -0.04 7.38 7.12 1a4lB1 PHE 834 HZ 0.03 0.06 -0.12 -0.04 7.32 7.24 1a4lB1 LEU 835 H -0.03 0.08 -0.58 -0.55 8.37 7.30 1a4lB1 LEU 835 HA 0.06 0.09 0.40 -0.75 4.35 4.15 1a4lB1 LEU 835 HB2 -0.18 -0.03 -0.03 -0.04 1.64 1.36 1a4lB1 LEU 835 HB3 -0.10 0.05 -0.17 -0.04 1.64 1.38 1a4lB1 LEU 835 HG -0.12 -0.08 -0.12 -0.04 1.64 1.28 1a4lB1 LEU 835 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.87 1a4lB1 LEU 835 HD23 -0.72 -0.00 -0.12 -0.04 0.89 0.00 1a4lB1 PRO 836 HA 0.06 0.17 0.55 -0.51 4.44 4.71 1a4lB1 PRO 836 HB2 0.02 -0.20 0.06 -0.04 2.28 2.12 1a4lB1 PRO 836 HB3 0.03 0.06 0.15 -0.04 2.02 2.22 1a4lB1 PRO 836 HG2 0.04 0.04 0.11 -0.04 2.03 2.18 1a4lB1 PRO 836 HG3 0.07 0.17 0.10 -0.04 2.03 2.32 1a4lB1 PRO 836 HD2 0.02 -0.01 0.21 -0.04 3.68 3.86 1a4lB1 PRO 836 HD3 0.07 0.22 0.23 -0.04 3.65 4.14 1a4lB1 GLU 837 H 0.02 0.19 0.16 -0.55 8.60 8.42 1a4lB1 GLU 837 HA -0.01 0.17 0.29 -0.75 4.29 3.99 1a4lB1 GLU 837 HB2 0.01 -0.04 0.17 -0.04 2.09 2.18 1a4lB1 GLU 837 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 1a4lB1 GLU 837 HG2 0.02 0.05 0.10 -0.04 2.34 2.47 1a4lB1 GLU 837 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 1a4lB1 GLU 838 H -0.00 0.10 -0.16 -0.55 8.60 8.00 1a4lB1 GLU 838 HA -0.01 0.07 0.34 -0.75 4.29 3.94 1a4lB1 GLU 838 HB2 -0.00 0.03 0.06 -0.04 2.09 2.13 1a4lB1 GLU 838 HB3 -0.01 0.03 0.07 -0.04 1.99 2.05 1a4lB1 GLU 838 HG2 0.00 0.06 0.04 -0.04 2.34 2.39 1a4lB1 GLU 838 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 1a4lB1 GLU 839 H -0.01 0.14 -0.16 -0.55 8.60 8.02 1a4lB1 GLU 839 HA -0.03 0.02 0.35 -0.75 4.29 3.87 1a4lB1 GLU 839 HB2 -0.04 0.12 0.06 -0.04 2.09 2.19 1a4lB1 GLU 839 HB3 -0.05 0.01 0.06 -0.04 1.99 1.97 1a4lB1 GLU 839 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 1a4lB1 GLU 839 HG3 0.00 -0.06 0.07 -0.04 2.34 2.32 1a4lB1 LYS 840 H -0.05 0.50 -0.38 -0.55 8.42 7.93 1a4lB1 LYS 840 HA -0.14 0.03 0.47 -0.75 4.32 3.93 1a4lB1 LYS 840 HB2 -0.07 0.05 -0.13 -0.04 1.87 1.68 1a4lB1 LYS 840 HB3 -0.04 0.07 0.01 -0.04 1.79 1.78 1a4lB1 LYS 840 HG2 -0.05 -0.13 -0.20 -0.04 1.46 1.03 1a4lB1 LYS 840 HG3 -0.10 0.10 -0.01 -0.04 1.46 1.40 1a4lB1 LYS 840 HD2 -0.03 -0.11 -0.03 -0.04 1.69 1.48 1a4lB1 LYS 840 HD3 -0.05 -0.00 0.08 -0.04 1.68 1.67 1a4lB1 LYS 840 HE2 -0.08 -0.04 -0.05 -0.04 2.99 2.77 1a4lB1 LYS 840 HE3 -0.04 -0.02 -0.15 -0.04 2.99 2.74 1a4lB1 LYS 841 H -0.04 0.56 -0.09 -0.55 8.42 8.30 1a4lB1 LYS 841 HA -0.03 0.02 0.41 -0.75 4.32 3.97 1a4lB1 LYS 841 HB2 -0.03 0.08 0.17 -0.04 1.87 2.06 1a4lB1 LYS 841 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.70 1a4lB1 LYS 841 HG2 -0.02 0.61 0.17 -0.04 1.46 2.18 1a4lB1 LYS 841 HG3 -0.02 -0.12 -0.01 -0.04 1.46 1.27 1a4lB1 LYS 841 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 1a4lB1 LYS 841 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.61 1a4lB1 LYS 841 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1a4lB1 LYS 841 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1a4lB1 GLU 842 H -0.03 0.50 -0.09 -0.55 8.60 8.43 1a4lB1 GLU 842 HA -0.02 -0.02 0.36 -0.75 4.29 3.86 1a4lB1 GLU 842 HB2 -0.03 0.17 0.13 -0.04 2.09 2.32 1a4lB1 GLU 842 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1a4lB1 GLU 842 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.26 1a4lB1 GLU 842 HG3 -0.02 0.35 0.08 -0.04 2.34 2.71 1a4lB1 LEU 843 H -0.07 0.42 -0.34 -0.55 8.37 7.84 1a4lB1 LEU 843 HA -0.05 -0.00 0.35 -0.75 4.35 3.90 1a4lB1 LEU 843 HB2 -0.15 0.16 0.22 -0.04 1.64 1.83 1a4lB1 LEU 843 HB3 -0.10 0.14 0.07 -0.04 1.64 1.71 1a4lB1 LEU 843 HG -0.17 -0.01 0.02 -0.04 1.64 1.44 1a4lB1 LEU 843 HD13 -0.36 -0.01 -0.01 -0.04 0.93 0.51 1a4lB1 LEU 843 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1a4lB1 LEU 844 H -0.03 0.54 -0.20 -0.55 8.37 8.14 1a4lB1 LEU 844 HA 0.05 0.01 0.56 -0.75 4.35 4.21 1a4lB1 LEU 844 HB2 -0.01 0.11 0.17 -0.04 1.64 1.87 1a4lB1 LEU 844 HB3 0.06 -0.08 0.03 -0.04 1.64 1.61 1a4lB1 LEU 844 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1a4lB1 LEU 844 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 1a4lB1 LEU 844 HD23 0.10 -0.01 0.02 -0.04 0.89 0.95 1a4lB1 GLU 845 H -0.01 0.61 -0.05 -0.55 8.60 8.60 1a4lB1 GLU 845 HA 0.00 0.00 0.43 -0.75 4.29 3.97 1a4lB1 GLU 845 HB2 -0.01 0.13 0.16 -0.04 2.09 2.33 1a4lB1 GLU 845 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1a4lB1 GLU 845 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.23 1a4lB1 GLU 845 HG3 -0.03 0.21 -0.01 -0.04 2.34 2.48 1a4lB1 ARG 846 H -0.01 0.54 -0.14 -0.55 8.46 8.30 1a4lB1 ARG 846 HA -0.01 -0.03 0.37 -0.75 4.34 3.91 1a4lB1 ARG 846 HB2 -0.02 0.08 0.14 -0.04 1.90 2.06 1a4lB1 ARG 846 HB3 -0.04 0.16 0.13 -0.04 1.80 2.01 1a4lB1 ARG 846 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.47 1a4lB1 ARG 846 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 1a4lB1 ARG 846 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1a4lB1 ARG 846 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1a4lB1 LEU 847 H -0.07 0.51 -0.15 -0.55 8.37 8.11 1a4lB1 LEU 847 HA -0.47 0.02 0.38 -0.75 4.35 3.53 1a4lB1 LEU 847 HB2 -0.11 0.04 0.20 -0.04 1.64 1.73 1a4lB1 LEU 847 HB3 -0.61 -0.04 -0.02 -0.04 1.64 0.92 1a4lB1 LEU 847 HG -0.09 0.34 0.05 -0.04 1.64 1.91 1a4lB1 LEU 847 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1a4lB1 LEU 847 HD23 -0.16 -0.02 -0.13 -0.04 0.89 0.54 1a4lB1 TYR 848 H 0.15 0.69 -0.03 -0.55 8.29 8.54 1a4lB1 TYR 848 HA 0.01 -0.02 0.32 -0.75 4.56 4.11 1a4lB1 TYR 848 HB2 -0.03 0.19 0.18 -0.04 3.06 3.36 1a4lB1 TYR 848 HB3 0.01 -0.07 -0.01 -0.04 2.98 2.86 1a4lB1 TYR 848 HD2 0.00 0.10 0.06 -0.04 7.15 7.27 1a4lB1 TYR 848 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 1a4lB1 ARG 849 H 0.05 0.66 -0.29 -0.55 8.46 8.34 1a4lB1 ARG 849 HA 0.07 -0.05 0.37 -0.75 4.34 3.98 1a4lB1 ARG 849 HB2 0.03 0.13 0.09 -0.04 1.90 2.11 1a4lB1 ARG 849 HB3 0.01 0.07 0.19 -0.04 1.80 2.02 1a4lB1 ARG 849 HG2 0.02 -0.05 -0.10 -0.04 1.67 1.50 1a4lB1 ARG 849 HG3 0.02 -0.06 0.02 -0.04 1.67 1.62 1a4lB1 ARG 849 HD2 0.01 0.03 -0.03 -0.04 3.22 3.18 1a4lB1 ARG 849 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.11 1a4lB1 GLU 850 H -0.02 0.75 0.04 -0.55 8.60 8.82 1a4lB1 GLU 850 HA 0.04 -0.00 0.52 -0.75 4.29 4.10 1a4lB1 GLU 850 HB2 -0.00 0.12 0.12 -0.04 2.09 2.28 1a4lB1 GLU 850 HB3 0.03 -0.06 0.17 -0.04 1.99 2.09 1a4lB1 GLU 850 HG2 0.00 -0.10 0.02 -0.04 2.34 2.23 1a4lB1 GLU 850 HG3 -0.02 0.26 0.16 -0.04 2.34 2.70 1a4lB1 TYR 851 H 0.12 0.42 -0.47 -0.55 8.29 7.81 1a4lB1 TYR 851 HA -0.01 0.09 0.62 -0.75 4.56 4.50 1a4lB1 TYR 851 HB2 -0.06 0.12 0.06 -0.04 3.06 3.14 1a4lB1 TYR 851 HB3 -0.04 -0.13 0.08 -0.04 2.98 2.85 1a4lB1 TYR 851 HD2 -0.10 -0.05 -0.19 -0.04 7.15 6.78 1a4lB1 TYR 851 HE2 0.02 0.05 -0.01 -0.04 6.85 6.87 1a4lB1 GLN 852 H 0.11 0.45 -0.53 -0.55 8.47 7.95 1a4lB1 GLN 852 HA 0.08 0.07 0.33 -0.75 4.36 4.09 1a4lB1 GLN 852 HB2 0.06 0.14 0.13 -0.04 2.15 2.44 1a4lB1 GLN 852 HB3 0.05 -0.11 0.08 -0.04 2.02 2.00 1a4lB1 GLN 852 HG2 0.10 0.37 0.16 -0.04 2.40 2.99 1a4lB1 GLN 852 HG3 0.07 -0.12 0.06 -0.04 2.39 2.35 1a4lB1 GLN 852 HE21 0.17 -0.12 -0.05 -0.04 6.97 6.93 1a4lB1 GLN 852 HE22 0.18 0.52 0.03 -0.04 7.69 8.37