============================================================================= 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 62.670 50.199 89.663 -99.200 -91.000 HIS 12 0.900 73.600 61.425 100.524 -99.200 -91.000 HIS 14 0.900 71.166 66.468 103.387 -99.200 -91.000 TYR 26 0.840 50.301 77.243 108.219 -99.200 -91.000 PHE 27 1.000 54.725 75.914 110.379 -99.200 -91.000 PHE 58 1.000 72.644 72.220 98.090 -99.200 -91.000 PHE 62 1.000 70.072 73.581 102.984 -99.200 -91.000 TYR 64 0.840 67.283 82.610 99.038 -99.200 -91.000 TYR 65 0.840 64.889 76.052 102.827 -99.200 -91.000 TYR 81 0.840 51.459 63.173 108.345 -99.200 -91.000 PHE 83 1.000 61.625 62.717 103.751 -99.200 -91.000 TYR 94 0.840 65.021 51.774 105.376 -99.200 -91.000 TYR 99 0.840 66.942 65.480 111.706 -99.200 -91.000 HIS 102 0.900 73.855 70.158 117.305 -99.200 -91.000 TRP 114 1.040 68.963 78.566 110.598 -99.200 -91.000 TRP6 114 1.020 70.172 78.244 108.593 -99.200 -91.000 PHE 141 1.000 50.852 59.320 104.295 -99.200 -91.000 HIS 154 0.900 79.224 75.335 109.707 -99.200 -91.000 TRP 158 1.040 76.989 72.815 116.839 -99.200 -91.000 TRP6 158 1.020 75.822 73.695 114.979 -99.200 -91.000 TYR 169 0.840 66.061 60.879 120.896 -99.200 -91.000 PHE 191 1.000 87.954 71.387 110.602 -99.200 -91.000 HIS 194 0.900 83.499 67.513 111.844 -99.200 -91.000 TYR 198 0.840 81.842 60.323 111.473 -99.200 -91.000 HIS 207 0.900 74.800 50.571 111.461 -99.200 -91.000 HIS 211 0.900 76.742 64.573 102.703 -99.200 -91.000 HIS 235 0.900 76.813 63.806 96.981 -99.200 -91.000 TYR 237 0.840 78.560 61.709 92.850 -99.200 -91.000 HIS 238 0.900 84.813 64.533 91.904 -99.200 -91.000 TYR 246 0.840 85.880 52.510 91.048 -99.200 -91.000 HIS 255 0.900 74.922 51.773 99.108 -99.200 -91.000 PHE 256 1.000 81.677 53.934 96.184 -99.200 -91.000 TRP 261 1.040 68.019 67.682 89.081 -99.200 -91.000 TRP6 261 1.020 68.673 68.347 86.915 -99.200 -91.000 TYR 264 0.840 73.111 69.998 85.193 -99.200 -91.000 TRP 269 1.040 78.465 64.398 85.545 -99.200 -91.000 TRP6 269 1.020 76.385 64.820 84.503 -99.200 -91.000 HIS 275 0.900 77.060 61.055 87.669 -99.200 -91.000 PHE 280 1.000 80.464 54.828 91.565 -99.200 -91.000 TYR 287 0.840 74.768 52.322 91.273 -99.200 -91.000 PHE 297 1.000 70.110 69.746 94.419 -99.200 -91.000 TYR 305 0.840 65.227 55.325 90.478 -99.200 -91.000 PHE 314 1.000 72.223 53.850 85.617 -99.200 -91.000 PHE 319 1.000 66.366 52.602 86.675 -99.200 -91.000 PHE 331 1.000 74.414 53.128 107.726 -99.200 -91.000 TYR 345 0.840 65.193 39.246 95.921 -99.200 -91.000 TYR 348 0.840 62.357 45.533 93.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4lD1 THR 1504 HA -0.02 -0.04 0.18 -0.75 4.39 3.75 1a4lD1 THR 1504 HB -0.01 -0.01 -0.05 -0.04 4.32 4.21 1a4lD1 THR 1504 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 1a4lD1 PRO 1505 HA -0.05 -0.04 0.42 -0.51 4.44 4.26 1a4lD1 PRO 1505 HB2 -0.10 -0.01 -0.18 -0.04 2.28 1.95 1a4lD1 PRO 1505 HB3 -0.08 0.01 0.05 -0.04 2.02 1.96 1a4lD1 PRO 1505 HG2 -0.06 0.01 0.00 -0.04 2.03 1.94 1a4lD1 PRO 1505 HG3 -0.07 0.08 0.02 -0.04 2.03 2.02 1a4lD1 PRO 1505 HD2 -0.04 0.09 0.14 -0.04 3.68 3.84 1a4lD1 PRO 1505 HD3 -0.04 0.10 0.10 -0.04 3.65 3.77 1a4lD1 ALA 1506 H -0.03 0.04 0.12 -0.55 8.40 7.99 1a4lD1 ALA 1506 HA 0.07 0.16 0.42 -0.75 4.34 4.23 1a4lD1 ALA 1506 HB3 0.07 -0.02 -0.06 -0.04 1.41 1.36 1a4lD1 PHE 1507 H -0.07 0.07 -0.20 -0.55 8.34 7.58 1a4lD1 PHE 1507 HA -0.06 0.16 0.73 -0.75 4.62 4.70 1a4lD1 PHE 1507 HB2 -0.64 -0.02 -0.12 -0.04 3.15 2.33 1a4lD1 PHE 1507 HB3 -0.65 -0.03 0.13 -0.04 3.06 2.47 1a4lD1 PHE 1507 HD2 -0.15 -0.01 -0.01 -0.04 7.28 7.07 1a4lD1 PHE 1507 HE2 -0.02 0.11 -0.07 -0.04 7.38 7.36 1a4lD1 PHE 1507 HZ -0.49 0.03 -0.14 -0.04 7.32 6.68 1a4lD1 ASN 1508 H -0.14 0.23 -0.15 -0.55 8.53 7.91 1a4lD1 ASN 1508 HA -0.24 0.15 0.60 -0.75 4.76 4.52 1a4lD1 ASN 1508 HB2 -0.10 0.02 -0.00 -0.04 2.88 2.75 1a4lD1 ASN 1508 HB3 -0.12 -0.01 0.15 -0.04 2.79 2.77 1a4lD1 ASN 1508 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.93 1a4lD1 ASN 1508 HD22 -0.08 -0.03 0.08 -0.04 7.74 7.67 1a4lD1 LYS 1509 H -0.68 0.52 -0.11 -0.55 8.42 7.59 1a4lD1 LYS 1509 HA -0.23 0.13 0.62 -0.75 4.32 4.08 1a4lD1 LYS 1509 HB2 -1.43 -0.07 -0.15 -0.04 1.87 0.18 1a4lD1 LYS 1509 HB3 -0.21 0.09 0.09 -0.04 1.79 1.72 1a4lD1 LYS 1509 HG2 -0.23 0.20 -0.00 -0.04 1.46 1.38 1a4lD1 LYS 1509 HG3 -0.49 -0.21 -0.58 -0.04 1.46 0.14 1a4lD1 LYS 1509 HD2 -0.24 -0.08 -0.06 -0.04 1.69 1.28 1a4lD1 LYS 1509 HD3 -0.13 0.10 0.04 -0.04 1.68 1.65 1a4lD1 LYS 1509 HE2 -0.09 0.06 -0.01 -0.04 2.99 2.91 1a4lD1 LYS 1509 HE3 -0.07 -0.07 -0.04 -0.04 2.99 2.77 1a4lD1 PRO 1510 HA -0.00 0.24 0.52 -0.51 4.44 4.69 1a4lD1 PRO 1510 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 1a4lD1 PRO 1510 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 1a4lD1 PRO 1510 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1a4lD1 PRO 1510 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1a4lD1 PRO 1510 HD2 0.24 0.11 0.13 -0.04 3.68 4.12 1a4lD1 PRO 1510 HD3 -0.02 0.12 0.21 -0.04 3.65 3.92 1a4lD1 LYS 1511 H 0.04 0.33 0.44 -0.55 8.42 8.68 1a4lD1 LYS 1511 HA 0.25 0.19 0.98 -0.75 4.32 4.99 1a4lD1 LYS 1511 HB2 0.01 -0.04 -0.11 -0.04 1.87 1.69 1a4lD1 LYS 1511 HB3 0.10 -0.09 -0.01 -0.04 1.79 1.76 1a4lD1 LYS 1511 HG2 0.09 -0.05 -0.04 -0.04 1.46 1.43 1a4lD1 LYS 1511 HG3 -0.04 0.37 -0.23 -0.04 1.46 1.51 1a4lD1 LYS 1511 HD2 -0.15 0.00 -0.14 -0.04 1.69 1.36 1a4lD1 LYS 1511 HD3 -0.42 -0.16 -0.06 -0.04 1.68 1.00 1a4lD1 LYS 1511 HE2 -0.39 -0.19 -0.01 -0.04 2.99 2.35 1a4lD1 LYS 1511 HE3 -0.54 -0.05 0.06 -0.04 2.99 2.42 1a4lD1 VAL 1512 H 0.18 0.26 0.20 -0.55 8.24 8.34 1a4lD1 VAL 1512 HA 0.12 0.20 0.97 -0.75 4.13 4.67 1a4lD1 VAL 1512 HB 0.13 -0.02 0.15 -0.04 2.12 2.35 1a4lD1 VAL 1512 HG13 0.19 -0.01 -0.31 -0.04 0.97 0.80 1a4lD1 VAL 1512 HG23 0.12 0.01 -0.17 -0.04 0.95 0.86 1a4lD1 GLU 1513 H 0.04 0.62 0.31 -0.55 8.60 9.01 1a4lD1 GLU 1513 HA 0.12 0.20 1.07 -0.75 4.29 4.93 1a4lD1 GLU 1513 HB2 0.10 0.04 -0.02 -0.04 2.09 2.17 1a4lD1 GLU 1513 HB3 0.06 0.04 0.12 -0.04 1.99 2.17 1a4lD1 GLU 1513 HG2 0.15 0.01 -0.27 -0.04 2.34 2.19 1a4lD1 GLU 1513 HG3 0.16 -0.12 0.03 -0.04 2.34 2.36 1a4lD1 LEU 1514 H 0.12 0.14 0.08 -0.55 8.37 8.16 1a4lD1 LEU 1514 HA 0.01 0.21 0.87 -0.75 4.35 4.68 1a4lD1 LEU 1514 HB2 0.10 -0.02 -0.05 -0.04 1.64 1.62 1a4lD1 LEU 1514 HB3 0.04 -0.02 -0.12 -0.04 1.64 1.50 1a4lD1 LEU 1514 HG -0.16 0.00 -0.12 -0.04 1.64 1.33 1a4lD1 LEU 1514 HD13 0.03 0.06 -0.36 -0.04 0.93 0.61 1a4lD1 LEU 1514 HD23 -0.28 0.04 -0.19 -0.04 0.89 0.43 1a4lD1 HIS 1515 H 0.19 0.01 -0.08 -0.55 8.41 7.99 1a4lD1 HIS 1515 HA 0.05 0.24 0.80 -0.75 4.63 4.97 1a4lD1 HIS 1515 HB2 0.03 0.06 -0.27 -0.04 3.26 3.04 1a4lD1 HIS 1515 HB3 0.07 -0.09 0.06 -0.04 3.20 3.19 1a4lD1 HIS 1515 HD2 0.12 -0.10 -0.15 -0.04 6.97 6.79 1a4lD1 HIS 1515 HE1 -0.73 -0.06 -0.06 -0.04 7.75 6.85 1a4lD1 VAL 1516 H 0.04 0.47 0.09 -0.55 8.24 8.29 1a4lD1 VAL 1516 HA 0.33 0.11 0.76 -0.75 4.13 4.58 1a4lD1 VAL 1516 HB 0.26 -0.13 -0.12 -0.04 2.12 2.10 1a4lD1 VAL 1516 HG13 0.24 0.01 -0.14 -0.04 0.97 1.03 1a4lD1 VAL 1516 HG23 0.37 0.02 -0.23 -0.04 0.95 1.06 1a4lD1 HIS 1517 H 0.43 0.72 0.24 -0.55 8.41 9.25 1a4lD1 HIS 1517 HA 0.10 0.29 1.05 -0.75 4.63 5.31 1a4lD1 HIS 1517 HB2 0.31 0.08 0.19 -0.04 3.26 3.80 1a4lD1 HIS 1517 HB3 0.28 -0.15 -0.03 -0.04 3.20 3.25 1a4lD1 HIS 1517 HD2 0.20 0.05 -0.21 -0.04 6.97 6.96 1a4lD1 HIS 1517 HE1 0.16 -0.07 -0.13 -0.04 7.75 7.67 1a4lD1 LEU 1518 H -0.01 0.78 0.29 -0.55 8.37 8.87 1a4lD1 LEU 1518 HA -0.29 0.11 0.23 -0.75 4.35 3.64 1a4lD1 LEU 1518 HB2 -0.29 0.07 -0.01 -0.04 1.64 1.36 1a4lD1 LEU 1518 HB3 -0.09 -0.09 0.07 -0.04 1.64 1.49 1a4lD1 LEU 1518 HG -0.14 -0.03 -0.32 -0.04 1.64 1.12 1a4lD1 LEU 1518 HD13 -0.24 0.01 -0.18 -0.04 0.93 0.48 1a4lD1 LEU 1518 HD23 -0.52 0.01 -0.13 -0.04 0.89 0.21 1a4lD1 ASP 1519 H 0.23 0.09 -0.11 -0.55 8.40 8.05 1a4lD1 ASP 1519 HA 0.18 0.17 0.40 -0.75 4.63 4.63 1a4lD1 ASP 1519 HB2 0.42 0.07 0.07 -0.04 2.71 3.22 1a4lD1 ASP 1519 HB3 0.24 0.04 0.04 -0.04 2.70 2.98 1a4lD1 GLY 1520 H 0.35 0.26 -0.49 -0.55 8.43 8.00 1a4lD1 GLY 1520 HA2 0.10 0.18 0.75 -0.51 4.01 4.53 1a4lD1 GLY 1520 HA3 0.29 -0.06 0.35 -0.51 4.01 4.09 1a4lD1 ALA 1521 H 0.16 0.39 -0.42 -0.55 8.40 7.99 1a4lD1 ALA 1521 HA 0.14 0.02 0.86 -0.75 4.34 4.61 1a4lD1 ALA 1521 HB3 0.34 -0.01 -0.00 -0.04 1.41 1.69 1a4lD1 ILE 1522 H -0.01 0.09 -0.25 -0.55 8.25 7.53 1a4lD1 ILE 1522 HA 0.05 0.12 0.58 -0.75 4.18 4.17 1a4lD1 ILE 1522 HB -0.19 0.01 -0.07 -0.04 1.89 1.61 1a4lD1 ILE 1522 HG12 0.05 0.04 -0.06 -0.04 1.49 1.47 1a4lD1 ILE 1522 HG13 0.07 -0.02 0.03 -0.04 1.21 1.24 1a4lD1 ILE 1522 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 1a4lD1 ILE 1522 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.90 1a4lD1 LYS 1523 H 0.02 0.11 0.11 -0.55 8.42 8.11 1a4lD1 LYS 1523 HA -0.02 0.28 0.64 -0.75 4.32 4.46 1a4lD1 LYS 1523 HB2 0.02 -0.08 0.12 -0.04 1.87 1.89 1a4lD1 LYS 1523 HB3 -0.00 -0.11 0.01 -0.04 1.79 1.65 1a4lD1 LYS 1523 HG2 0.00 0.11 -0.07 -0.04 1.46 1.47 1a4lD1 LYS 1523 HG3 0.02 0.04 -0.00 -0.04 1.46 1.48 1a4lD1 LYS 1523 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1a4lD1 LYS 1523 HD3 -0.01 0.09 -0.03 -0.04 1.68 1.69 1a4lD1 LYS 1523 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1a4lD1 LYS 1523 HE3 -0.01 -0.20 -0.03 -0.04 2.99 2.72 1a4lD1 PRO 1524 HA -0.07 0.10 0.30 -0.51 4.44 4.26 1a4lD1 PRO 1524 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.23 1a4lD1 PRO 1524 HB3 -0.04 0.06 0.02 -0.04 2.02 2.02 1a4lD1 PRO 1524 HG2 -0.03 0.10 0.06 -0.04 2.03 2.12 1a4lD1 PRO 1524 HG3 -0.07 0.13 0.03 -0.04 2.03 2.08 1a4lD1 PRO 1524 HD2 -0.02 0.06 0.18 -0.04 3.68 3.85 1a4lD1 PRO 1524 HD3 -0.04 0.28 0.26 -0.04 3.65 4.11 1a4lD1 GLU 1525 H -0.01 0.15 -0.28 -0.55 8.60 7.92 1a4lD1 GLU 1525 HA -0.00 0.06 0.39 -0.75 4.29 3.98 1a4lD1 GLU 1525 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.02 1a4lD1 GLU 1525 HB3 -0.03 0.07 -0.05 -0.04 1.99 1.94 1a4lD1 GLU 1525 HG2 -0.02 0.08 -0.01 -0.04 2.34 2.35 1a4lD1 GLU 1525 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.26 1a4lD1 THR 1526 H 0.02 0.12 -0.28 -0.55 8.28 7.59 1a4lD1 THR 1526 HA 0.05 0.09 0.48 -0.75 4.39 4.26 1a4lD1 THR 1526 HB 0.10 0.08 0.06 -0.04 4.32 4.52 1a4lD1 THR 1526 HG23 0.33 0.01 -0.07 -0.04 1.22 1.45 1a4lD1 ILE 1527 H 0.04 0.40 -0.22 -0.55 8.25 7.93 1a4lD1 ILE 1527 HA 0.14 0.07 0.35 -0.75 4.18 3.98 1a4lD1 ILE 1527 HB -0.01 0.04 0.13 -0.04 1.89 2.01 1a4lD1 ILE 1527 HG12 -0.04 0.00 -0.11 -0.04 1.49 1.30 1a4lD1 ILE 1527 HG13 -0.06 0.14 -0.20 -0.04 1.21 1.05 1a4lD1 ILE 1527 HG23 0.04 0.02 -0.15 -0.04 0.93 0.80 1a4lD1 ILE 1527 HD13 -0.34 -0.01 -0.19 -0.04 0.88 0.29 1a4lD1 LEU 1528 H 0.03 0.50 -0.05 -0.55 8.37 8.30 1a4lD1 LEU 1528 HA 0.01 0.07 0.31 -0.75 4.35 4.00 1a4lD1 LEU 1528 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 1a4lD1 LEU 1528 HB3 0.02 0.05 0.06 -0.04 1.64 1.74 1a4lD1 LEU 1528 HG 0.00 0.02 -0.18 -0.04 1.64 1.44 1a4lD1 LEU 1528 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 1a4lD1 LEU 1528 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 1a4lD1 TYR 1529 H 0.10 0.29 -0.45 -0.55 8.29 7.68 1a4lD1 TYR 1529 HA -0.12 0.00 0.34 -0.75 4.56 4.03 1a4lD1 TYR 1529 HB2 -0.15 0.06 0.13 -0.04 3.06 3.06 1a4lD1 TYR 1529 HB3 -0.26 0.08 0.16 -0.04 2.98 2.92 1a4lD1 TYR 1529 HD2 -0.74 0.01 -0.02 -0.04 7.15 6.35 1a4lD1 TYR 1529 HE2 -0.40 -0.02 -0.04 -0.04 6.85 6.35 1a4lD1 PHE 1530 H 0.04 0.51 -0.11 -0.55 8.34 8.23 1a4lD1 PHE 1530 HA -0.24 -0.02 0.53 -0.75 4.62 4.14 1a4lD1 PHE 1530 HB2 0.02 0.08 0.11 -0.04 3.15 3.32 1a4lD1 PHE 1530 HB3 -0.02 0.18 0.08 -0.04 3.06 3.26 1a4lD1 PHE 1530 HD2 0.03 0.09 0.02 -0.04 7.28 7.38 1a4lD1 PHE 1530 HE2 0.10 -0.05 -0.04 -0.04 7.38 7.36 1a4lD1 PHE 1530 HZ 0.14 -0.01 -0.20 -0.04 7.32 7.21 1a4lD1 GLY 1531 H 0.06 0.56 -0.11 -0.55 8.43 8.39 1a4lD1 GLY 1531 HA2 0.04 0.02 0.42 -0.51 4.01 3.98 1a4lD1 GLY 1531 HA3 0.02 0.08 0.31 -0.51 4.01 3.90 1a4lD1 LYS 1532 H -0.06 0.63 -0.05 -0.55 8.42 8.38 1a4lD1 LYS 1532 HA -0.04 0.03 0.40 -0.75 4.32 3.95 1a4lD1 LYS 1532 HB2 -0.11 0.10 0.13 -0.04 1.87 1.95 1a4lD1 LYS 1532 HB3 -0.07 -0.05 -0.00 -0.04 1.79 1.62 1a4lD1 LYS 1532 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1a4lD1 LYS 1532 HG3 -0.03 0.08 0.06 -0.04 1.46 1.53 1a4lD1 LYS 1532 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1a4lD1 LYS 1532 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 1a4lD1 LYS 1532 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1a4lD1 LYS 1532 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 1a4lD1 LYS 1533 H -0.24 0.48 -0.12 -0.55 8.42 7.98 1a4lD1 LYS 1533 HA -0.15 0.01 0.49 -0.75 4.32 3.93 1a4lD1 LYS 1533 HB2 -0.65 0.06 0.14 -0.04 1.87 1.38 1a4lD1 LYS 1533 HB3 -0.27 0.01 0.14 -0.04 1.79 1.63 1a4lD1 LYS 1533 HG2 -0.08 0.02 -0.07 -0.04 1.46 1.30 1a4lD1 LYS 1533 HG3 -0.17 -0.04 0.07 -0.04 1.46 1.28 1a4lD1 LYS 1533 HD2 -0.39 -0.03 -0.02 -0.04 1.69 1.21 1a4lD1 LYS 1533 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.51 1a4lD1 LYS 1533 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1a4lD1 LYS 1533 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1a4lD1 ARG 1534 H -0.02 0.65 -0.10 -0.55 8.46 8.43 1a4lD1 ARG 1534 HA 0.01 0.04 0.69 -0.75 4.34 4.33 1a4lD1 ARG 1534 HB2 0.04 0.07 0.09 -0.04 1.90 2.06 1a4lD1 ARG 1534 HB3 0.03 -0.06 0.09 -0.04 1.80 1.81 1a4lD1 ARG 1534 HG2 0.08 -0.12 0.01 -0.04 1.67 1.59 1a4lD1 ARG 1534 HG3 0.14 0.06 0.13 -0.04 1.67 1.96 1a4lD1 ARG 1534 HD2 0.04 -0.12 0.04 -0.04 3.22 3.14 1a4lD1 ARG 1534 HD3 0.07 0.09 0.02 -0.04 3.22 3.36 1a4lD1 GLY 1535 H -0.02 0.30 -0.22 -0.55 8.43 7.95 1a4lD1 GLY 1535 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.76 1a4lD1 GLY 1535 HA3 -0.00 0.00 0.45 -0.51 4.01 3.95 1a4lD1 ILE 1536 H 0.01 0.55 0.15 -0.55 8.25 8.41 1a4lD1 ILE 1536 HA 0.02 0.10 0.81 -0.75 4.18 4.36 1a4lD1 ILE 1536 HB 0.03 -0.04 0.01 -0.04 1.89 1.84 1a4lD1 ILE 1536 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.34 1a4lD1 ILE 1536 HG13 0.02 0.02 -0.49 -0.04 1.21 0.72 1a4lD1 ILE 1536 HG23 0.03 0.06 -0.19 -0.04 0.93 0.78 1a4lD1 ILE 1536 HD13 0.03 0.03 -0.05 -0.04 0.88 0.85 1a4lD1 ALA 1537 H 0.02 0.10 0.12 -0.55 8.40 8.10 1a4lD1 ALA 1537 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1a4lD1 ALA 1537 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1a4lD1 LEU 1538 H -0.00 0.24 0.23 -0.55 8.37 8.29 1a4lD1 LEU 1538 HA 0.00 0.30 0.74 -0.75 4.35 4.64 1a4lD1 LEU 1538 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 1a4lD1 LEU 1538 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 1a4lD1 LEU 1538 HG 0.01 -0.12 -0.04 -0.04 1.64 1.45 1a4lD1 LEU 1538 HD13 0.04 0.10 -0.01 -0.04 0.93 1.02 1a4lD1 LEU 1538 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1a4lD1 PRO 1539 HA -0.10 0.10 0.50 -0.51 4.44 4.43 1a4lD1 PRO 1539 HB2 -0.45 0.01 0.05 -0.04 2.28 1.85 1a4lD1 PRO 1539 HB3 -0.46 0.04 0.09 -0.04 2.02 1.65 1a4lD1 PRO 1539 HG2 -0.25 -0.03 -0.04 -0.04 2.03 1.67 1a4lD1 PRO 1539 HG3 -0.60 0.03 0.01 -0.04 2.03 1.43 1a4lD1 PRO 1539 HD2 -0.04 0.09 0.18 -0.04 3.68 3.86 1a4lD1 PRO 1539 HD3 -0.05 0.28 0.16 -0.04 3.65 4.00 1a4lD1 ALA 1540 H -0.07 0.26 -0.44 -0.55 8.40 7.61 1a4lD1 ALA 1540 HA -0.05 0.13 0.53 -0.75 4.34 4.20 1a4lD1 ALA 1540 HB3 -0.06 -0.01 -0.22 -0.04 1.41 1.08 1a4lD1 ASP 1541 H -0.03 0.10 0.12 -0.55 8.40 8.04 1a4lD1 ASP 1541 HA -0.02 0.27 0.83 -0.75 4.63 4.96 1a4lD1 ASP 1541 HB2 -0.01 -0.03 0.01 -0.04 2.71 2.63 1a4lD1 ASP 1541 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 1a4lD1 THR 1542 H -0.02 0.04 0.07 -0.55 8.28 7.82 1a4lD1 THR 1542 HA -0.01 0.34 0.89 -0.75 4.39 4.85 1a4lD1 THR 1542 HB -0.01 0.03 0.16 -0.04 4.32 4.46 1a4lD1 THR 1542 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 1a4lD1 VAL 1543 H -0.01 0.26 0.12 -0.55 8.24 8.07 1a4lD1 VAL 1543 HA -0.02 0.17 0.47 -0.75 4.13 3.99 1a4lD1 VAL 1543 HB -0.01 -0.01 -0.14 -0.04 2.12 1.92 1a4lD1 VAL 1543 HG13 -0.00 0.03 0.02 -0.04 0.97 0.97 1a4lD1 VAL 1543 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 1a4lD1 GLU 1544 H -0.01 0.07 -0.21 -0.55 8.60 7.91 1a4lD1 GLU 1544 HA -0.00 0.20 0.52 -0.75 4.29 4.25 1a4lD1 GLU 1544 HB2 -0.00 0.00 0.05 -0.04 2.09 2.10 1a4lD1 GLU 1544 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.94 1a4lD1 GLU 1544 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 1a4lD1 GLU 1544 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 1a4lD1 GLU 1545 H -0.01 0.05 -0.26 -0.55 8.60 7.83 1a4lD1 GLU 1545 HA -0.01 0.22 0.73 -0.75 4.29 4.47 1a4lD1 GLU 1545 HB2 -0.02 -0.15 0.13 -0.04 2.09 2.01 1a4lD1 GLU 1545 HB3 -0.03 0.09 0.03 -0.04 1.99 2.03 1a4lD1 GLU 1545 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1a4lD1 GLU 1545 HG3 -0.01 0.04 0.03 -0.04 2.34 2.35 1a4lD1 LEU 1546 H -0.03 0.28 -0.22 -0.55 8.37 7.86 1a4lD1 LEU 1546 HA -0.06 0.08 0.30 -0.75 4.35 3.92 1a4lD1 LEU 1546 HB2 -0.03 0.20 0.10 -0.04 1.64 1.87 1a4lD1 LEU 1546 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.59 1a4lD1 LEU 1546 HG -0.04 -0.01 -0.03 -0.04 1.64 1.52 1a4lD1 LEU 1546 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.81 1a4lD1 LEU 1546 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 1a4lD1 ARG 1547 H -0.02 0.23 -0.43 -0.55 8.46 7.69 1a4lD1 ARG 1547 HA -0.01 0.08 0.51 -0.75 4.34 4.16 1a4lD1 ARG 1547 HB2 0.00 0.04 0.13 -0.04 1.90 2.03 1a4lD1 ARG 1547 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 1a4lD1 ARG 1547 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.64 1a4lD1 ARG 1547 HG3 -0.01 0.19 0.11 -0.04 1.67 1.91 1a4lD1 ARG 1547 HD2 -0.00 -0.07 -0.04 -0.04 3.22 3.06 1a4lD1 ARG 1547 HD3 0.01 0.04 -0.00 -0.04 3.22 3.23 1a4lD1 ASN 1548 H -0.00 0.16 -0.34 -0.55 8.53 7.81 1a4lD1 ASN 1548 HA 0.04 0.09 0.39 -0.75 4.76 4.53 1a4lD1 ASN 1548 HB2 0.00 -0.00 0.15 -0.04 2.88 2.98 1a4lD1 ASN 1548 HB3 0.02 -0.00 0.03 -0.04 2.79 2.79 1a4lD1 ASN 1548 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 1a4lD1 ASN 1548 HD22 0.01 -0.08 0.04 -0.04 7.74 7.66 1a4lD1 ILE 1549 H -0.02 0.23 -0.34 -0.55 8.25 7.58 1a4lD1 ILE 1549 HA 0.02 0.19 0.85 -0.75 4.18 4.49 1a4lD1 ILE 1549 HB -0.07 -0.03 0.02 -0.04 1.89 1.76 1a4lD1 ILE 1549 HG12 -0.38 -0.01 -0.12 -0.04 1.49 0.94 1a4lD1 ILE 1549 HG13 -0.02 0.01 0.09 -0.04 1.21 1.24 1a4lD1 ILE 1549 HG23 -0.18 0.04 -0.07 -0.04 0.93 0.68 1a4lD1 ILE 1549 HD13 -0.22 -0.02 0.00 -0.04 0.88 0.61 1a4lD1 ILE 1550 H -0.00 0.37 -0.03 -0.55 8.25 8.04 1a4lD1 ILE 1550 HA 0.26 0.05 0.62 -0.75 4.18 4.36 1a4lD1 ILE 1550 HB -0.01 0.13 0.13 -0.04 1.89 2.10 1a4lD1 ILE 1550 HG12 0.22 -0.02 0.01 -0.04 1.49 1.66 1a4lD1 ILE 1550 HG13 -0.04 0.01 0.06 -0.04 1.21 1.21 1a4lD1 ILE 1550 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.80 1a4lD1 ILE 1550 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.78 1a4lD1 GLY 1551 H 0.05 0.18 -0.33 -0.55 8.43 7.78 1a4lD1 GLY 1551 HA2 0.05 0.13 0.80 -0.51 4.01 4.48 1a4lD1 GLY 1551 HA3 0.08 0.04 0.27 -0.51 4.01 3.89 1a4lD1 MET 1552 H 0.15 0.69 0.36 -0.55 8.47 9.12 1a4lD1 MET 1552 HA 0.11 0.10 0.84 -0.75 4.52 4.82 1a4lD1 MET 1552 HB2 0.24 -0.04 0.06 -0.04 2.15 2.37 1a4lD1 MET 1552 HB3 0.12 0.07 -0.02 -0.04 2.03 2.15 1a4lD1 MET 1552 HG2 0.10 0.03 -0.08 -0.04 2.63 2.65 1a4lD1 MET 1552 HG3 0.09 0.07 -0.08 -0.04 2.56 2.60 1a4lD1 MET 1552 HE3 0.13 0.00 -0.03 -0.04 2.10 2.15 1a4lD1 ASP 1553 H 0.10 0.06 0.21 -0.55 8.40 8.23 1a4lD1 ASP 1553 HA 0.24 0.18 0.68 -0.75 4.63 4.97 1a4lD1 ASP 1553 HB2 0.11 0.05 0.05 -0.04 2.71 2.87 1a4lD1 ASP 1553 HB3 0.10 -0.01 -0.02 -0.04 2.70 2.73 1a4lD1 LYS 1554 H 0.05 0.06 0.18 -0.55 8.42 8.15 1a4lD1 LYS 1554 HA 0.01 0.19 0.83 -0.75 4.32 4.59 1a4lD1 LYS 1554 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1a4lD1 LYS 1554 HB3 -0.02 0.06 0.12 -0.04 1.79 1.91 1a4lD1 LYS 1554 HG2 0.08 0.06 -0.07 -0.04 1.46 1.49 1a4lD1 LYS 1554 HG3 0.08 -0.14 -0.43 -0.04 1.46 0.92 1a4lD1 LYS 1554 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1a4lD1 LYS 1554 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 1a4lD1 LYS 1554 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 1a4lD1 LYS 1554 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1a4lD1 PRO 1555 HA -0.33 0.13 0.52 -0.51 4.44 4.25 1a4lD1 PRO 1555 HB2 -0.25 -0.02 0.01 -0.04 2.28 1.99 1a4lD1 PRO 1555 HB3 -0.39 0.10 0.06 -0.04 2.02 1.74 1a4lD1 PRO 1555 HG2 -0.51 0.01 0.07 -0.04 2.03 1.55 1a4lD1 PRO 1555 HG3 -1.56 0.02 -0.09 -0.04 2.03 0.35 1a4lD1 PRO 1555 HD2 -0.17 0.08 0.20 -0.04 3.68 3.76 1a4lD1 PRO 1555 HD3 -0.28 0.14 0.19 -0.04 3.65 3.67 1a4lD1 LEU 1556 H -0.11 0.38 -0.01 -0.55 8.37 8.09 1a4lD1 LEU 1556 HA -0.04 0.15 0.78 -0.75 4.35 4.49 1a4lD1 LEU 1556 HB2 0.03 0.16 0.01 -0.04 1.64 1.79 1a4lD1 LEU 1556 HB3 0.05 -0.52 0.26 -0.04 1.64 1.39 1a4lD1 LEU 1556 HG 0.01 0.12 -0.03 -0.04 1.64 1.69 1a4lD1 LEU 1556 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1a4lD1 LEU 1556 HD23 0.01 -0.05 0.00 -0.04 0.89 0.81 1a4lD1 SER 1557 H 0.05 0.29 0.25 -0.55 8.46 8.50 1a4lD1 SER 1557 HA -0.01 0.35 0.64 -0.75 4.49 4.71 1a4lD1 SER 1557 HB2 0.01 -0.07 0.18 -0.04 3.95 4.03 1a4lD1 SER 1557 HB3 -0.01 0.22 -0.12 -0.04 3.93 3.99 1a4lD1 LEU 1558 H 0.03 0.19 0.19 -0.55 8.37 8.24 1a4lD1 LEU 1558 HA 0.17 0.14 0.55 -0.75 4.35 4.44 1a4lD1 LEU 1558 HB2 0.03 0.07 0.15 -0.04 1.64 1.85 1a4lD1 LEU 1558 HB3 0.05 -0.01 0.17 -0.04 1.64 1.81 1a4lD1 LEU 1558 HG 0.14 -0.03 -0.10 -0.04 1.64 1.62 1a4lD1 LEU 1558 HD13 0.15 0.02 0.04 -0.04 0.93 1.11 1a4lD1 LEU 1558 HD23 0.05 0.02 0.12 -0.04 0.89 1.04 1a4lD1 PRO 1559 HA 0.04 0.03 0.40 -0.51 4.44 4.41 1a4lD1 PRO 1559 HB2 0.01 0.12 -0.02 -0.04 2.28 2.35 1a4lD1 PRO 1559 HB3 -0.00 0.08 0.05 -0.04 2.02 2.10 1a4lD1 PRO 1559 HG2 0.01 0.14 0.05 -0.04 2.03 2.19 1a4lD1 PRO 1559 HG3 0.02 -0.06 0.05 -0.04 2.03 1.99 1a4lD1 PRO 1559 HD2 0.03 0.16 0.11 -0.04 3.68 3.93 1a4lD1 PRO 1559 HD3 0.03 0.00 0.22 -0.04 3.65 3.86 1a4lD1 GLY 1560 H 0.05 0.07 -0.36 -0.55 8.43 7.64 1a4lD1 GLY 1560 HA2 0.01 0.11 0.39 -0.51 4.01 4.01 1a4lD1 GLY 1560 HA3 0.04 0.06 0.25 -0.51 4.01 3.85 1a4lD1 PHE 1561 H 0.22 0.25 -0.40 -0.55 8.34 7.85 1a4lD1 PHE 1561 HA 0.03 0.16 0.48 -0.75 4.62 4.54 1a4lD1 PHE 1561 HB2 0.11 0.06 0.10 -0.04 3.15 3.39 1a4lD1 PHE 1561 HB3 0.09 0.07 0.31 -0.04 3.06 3.49 1a4lD1 PHE 1561 HD2 0.05 0.04 -0.02 -0.04 7.28 7.31 1a4lD1 PHE 1561 HE2 -0.23 -0.04 -0.05 -0.04 7.38 7.03 1a4lD1 PHE 1561 HZ 0.17 -0.06 -0.06 -0.04 7.32 7.33 1a4lD1 LEU 1562 H 0.12 0.55 0.08 -0.55 8.37 8.57 1a4lD1 LEU 1562 HA -0.18 -0.00 0.43 -0.75 4.35 3.84 1a4lD1 LEU 1562 HB2 0.01 0.09 0.09 -0.04 1.64 1.79 1a4lD1 LEU 1562 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.55 1a4lD1 LEU 1562 HG 0.26 0.26 0.05 -0.04 1.64 2.16 1a4lD1 LEU 1562 HD13 0.04 -0.05 -0.17 -0.04 0.93 0.72 1a4lD1 LEU 1562 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 1a4lD1 ALA 1563 H -0.06 0.41 -0.49 -0.55 8.40 7.72 1a4lD1 ALA 1563 HA -0.05 -0.01 0.49 -0.75 4.34 4.03 1a4lD1 ALA 1563 HB3 -0.09 0.05 0.08 -0.04 1.41 1.41 1a4lD1 LYS 1564 H -0.22 0.41 -0.43 -0.55 8.42 7.63 1a4lD1 LYS 1564 HA -0.49 0.13 0.49 -0.75 4.32 3.69 1a4lD1 LYS 1564 HB2 -0.45 -0.01 0.16 -0.04 1.87 1.54 1a4lD1 LYS 1564 HB3 -0.17 0.03 0.11 -0.04 1.79 1.71 1a4lD1 LYS 1564 HG2 -0.16 0.03 0.12 -0.04 1.46 1.41 1a4lD1 LYS 1564 HG3 -0.13 -0.03 0.10 -0.04 1.46 1.37 1a4lD1 LYS 1564 HD2 0.09 0.13 0.09 -0.04 1.69 1.97 1a4lD1 LYS 1564 HD3 -0.09 -0.10 0.03 -0.04 1.68 1.48 1a4lD1 LYS 1564 HE2 0.03 -0.08 -0.04 -0.04 2.99 2.86 1a4lD1 LYS 1564 HE3 0.05 -0.03 -0.19 -0.04 2.99 2.79 1a4lD1 PHE 1565 H 0.05 0.28 -0.15 -0.55 8.34 7.97 1a4lD1 PHE 1565 HA -1.00 0.04 0.39 -0.75 4.62 3.30 1a4lD1 PHE 1565 HB2 -0.03 0.13 0.12 -0.04 3.15 3.33 1a4lD1 PHE 1565 HB3 -0.30 -0.04 0.06 -0.04 3.06 2.73 1a4lD1 PHE 1565 HD2 -0.21 0.11 0.07 -0.04 7.28 7.21 1a4lD1 PHE 1565 HE2 -0.31 -0.06 -0.17 -0.04 7.38 6.80 1a4lD1 PHE 1565 HZ 0.11 -0.07 -0.07 -0.04 7.32 7.25 1a4lD1 ASP 1566 H -0.07 0.24 -0.40 -0.55 8.40 7.61 1a4lD1 ASP 1566 HA 0.01 -0.01 0.33 -0.75 4.63 4.21 1a4lD1 ASP 1566 HB2 -0.11 0.17 0.04 -0.04 2.71 2.76 1a4lD1 ASP 1566 HB3 0.09 0.01 0.01 -0.04 2.70 2.77 1a4lD1 TYR 1567 H -0.20 0.32 -0.31 -0.55 8.29 7.55 1a4lD1 TYR 1567 HA -0.04 0.03 0.39 -0.75 4.56 4.19 1a4lD1 TYR 1567 HB2 -0.03 0.24 0.22 -0.04 3.06 3.45 1a4lD1 TYR 1567 HB3 0.04 -0.07 -0.01 -0.04 2.98 2.90 1a4lD1 TYR 1567 HD2 0.00 -0.01 0.03 -0.04 7.15 7.13 1a4lD1 TYR 1567 HE2 0.00 0.12 0.01 -0.04 6.85 6.93 1a4lD1 TYR 1568 H -0.40 0.15 -0.08 -0.55 8.29 7.41 1a4lD1 TYR 1568 HA -0.07 0.32 1.10 -0.75 4.56 5.17 1a4lD1 TYR 1568 HB2 -0.06 -0.07 -0.01 -0.04 3.06 2.87 1a4lD1 TYR 1568 HB3 -0.04 0.00 -0.08 -0.04 2.98 2.82 1a4lD1 TYR 1568 HD2 -0.08 -0.01 -0.16 -0.04 7.15 6.86 1a4lD1 TYR 1568 HE2 -0.21 0.06 -0.02 -0.04 6.85 6.63 1a4lD1 MET 1569 H -0.87 0.60 0.17 -0.55 8.47 7.82 1a4lD1 MET 1569 HA -0.26 -0.07 0.45 -0.75 4.52 3.89 1a4lD1 MET 1569 HB2 -2.20 0.13 0.11 -0.04 2.15 0.16 1a4lD1 MET 1569 HB3 -1.43 0.00 0.06 -0.04 2.03 0.62 1a4lD1 MET 1569 HG2 -0.79 0.04 0.17 -0.04 2.63 2.01 1a4lD1 MET 1569 HG3 -0.43 -0.10 0.05 -0.04 2.56 2.04 1a4lD1 MET 1569 HE3 0.33 0.02 -0.03 -0.04 2.10 2.38 1a4lD1 PRO 1570 HA -0.09 0.04 0.27 -0.51 4.44 4.14 1a4lD1 PRO 1570 HB2 -0.02 0.10 -0.11 -0.04 2.28 2.21 1a4lD1 PRO 1570 HB3 0.06 0.08 0.05 -0.04 2.02 2.17 1a4lD1 PRO 1570 HG2 -0.01 0.18 0.01 -0.04 2.03 2.17 1a4lD1 PRO 1570 HG3 0.03 -0.09 0.04 -0.04 2.03 1.98 1a4lD1 PRO 1570 HD2 -0.22 0.18 -0.50 -0.04 3.68 3.10 1a4lD1 PRO 1570 HD3 -0.72 0.01 -0.01 -0.04 3.65 2.89 1a4lD1 VAL 1571 H -0.08 0.39 -0.55 -0.55 8.24 7.46 1a4lD1 VAL 1571 HA 0.02 0.14 0.59 -0.75 4.13 4.13 1a4lD1 VAL 1571 HB 0.04 0.20 0.10 -0.04 2.12 2.42 1a4lD1 VAL 1571 HG13 0.13 -0.03 -0.17 -0.04 0.97 0.85 1a4lD1 VAL 1571 HG23 0.04 0.00 -0.11 -0.04 0.95 0.84 1a4lD1 ILE 1572 H -0.06 0.30 0.01 -0.55 8.25 7.95 1a4lD1 ILE 1572 HA -0.18 0.08 0.76 -0.75 4.18 4.08 1a4lD1 ILE 1572 HB -0.02 0.02 0.09 -0.04 1.89 1.94 1a4lD1 ILE 1572 HG12 0.05 0.10 -0.08 -0.04 1.49 1.52 1a4lD1 ILE 1572 HG13 0.06 -0.07 -0.07 -0.04 1.21 1.08 1a4lD1 ILE 1572 HG23 -0.09 -0.04 -0.20 -0.04 0.93 0.56 1a4lD1 ILE 1572 HD13 0.05 0.00 -0.16 -0.04 0.88 0.73 1a4lD1 ALA 1573 H -0.08 0.59 0.14 -0.55 8.40 8.51 1a4lD1 ALA 1573 HA 0.03 -0.07 0.36 -0.75 4.34 3.91 1a4lD1 ALA 1573 HB3 0.14 0.03 -0.07 -0.04 1.41 1.47 1a4lD1 GLY 1574 H 0.02 0.48 0.09 -0.55 8.43 8.48 1a4lD1 GLY 1574 HA2 0.01 -0.14 0.32 -0.51 4.01 3.68 1a4lD1 GLY 1574 HA3 0.02 0.14 0.32 -0.51 4.01 3.98 1a4lD1 CYS 1575 H -0.08 0.57 -0.48 -0.55 8.50 7.96 1a4lD1 CYS 1575 HA -0.06 0.13 0.96 -0.75 4.58 4.87 1a4lD1 CYS 1575 HB2 -0.13 0.23 -0.04 -0.04 2.97 2.99 1a4lD1 CYS 1575 HB3 -0.33 0.03 0.15 -0.04 2.97 2.78 1a4lD1 ARG 1576 H -0.04 0.25 0.12 -0.55 8.46 8.23 1a4lD1 ARG 1576 HA -0.05 0.07 0.34 -0.75 4.34 3.95 1a4lD1 ARG 1576 HB2 -0.01 -0.00 0.15 -0.04 1.90 2.00 1a4lD1 ARG 1576 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 1a4lD1 ARG 1576 HG2 -0.02 -0.02 -0.03 -0.04 1.67 1.56 1a4lD1 ARG 1576 HG3 -0.01 0.06 0.07 -0.04 1.67 1.75 1a4lD1 ARG 1576 HD2 0.00 0.03 0.02 -0.04 3.22 3.24 1a4lD1 ARG 1576 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1a4lD1 GLU 1577 H -0.01 0.17 -0.01 -0.55 8.60 8.20 1a4lD1 GLU 1577 HA 0.02 0.08 0.37 -0.75 4.29 4.01 1a4lD1 GLU 1577 HB2 0.15 0.04 0.05 -0.04 2.09 2.29 1a4lD1 GLU 1577 HB3 0.07 0.03 0.10 -0.04 1.99 2.15 1a4lD1 GLU 1577 HG2 0.07 -0.09 0.04 -0.04 2.34 2.33 1a4lD1 GLU 1577 HG3 0.32 0.06 -0.12 -0.04 2.34 2.55 1a4lD1 ALA 1578 H -0.29 0.11 -0.49 -0.55 8.40 7.18 1a4lD1 ALA 1578 HA -0.41 0.04 0.42 -0.75 4.34 3.63 1a4lD1 ALA 1578 HB3 -1.09 0.08 0.10 -0.04 1.41 0.47 1a4lD1 ILE 1579 H -0.16 0.61 -0.00 -0.55 8.25 8.15 1a4lD1 ILE 1579 HA -0.09 -0.01 0.33 -0.75 4.18 3.65 1a4lD1 ILE 1579 HB -0.07 0.08 0.12 -0.04 1.89 1.97 1a4lD1 ILE 1579 HG12 -0.07 -0.08 -0.04 -0.04 1.49 1.27 1a4lD1 ILE 1579 HG13 -0.10 0.33 0.08 -0.04 1.21 1.47 1a4lD1 ILE 1579 HG23 -0.10 -0.04 -0.17 -0.04 0.93 0.59 1a4lD1 ILE 1579 HD13 -0.04 -0.04 -0.10 -0.04 0.88 0.66 1a4lD1 LYS 1580 H -0.04 0.55 -0.15 -0.55 8.42 8.22 1a4lD1 LYS 1580 HA -0.01 0.15 0.43 -0.75 4.32 4.14 1a4lD1 LYS 1580 HB2 -0.00 0.11 0.12 -0.04 1.87 2.06 1a4lD1 LYS 1580 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 1a4lD1 LYS 1580 HG2 0.03 -0.12 0.12 -0.04 1.46 1.46 1a4lD1 LYS 1580 HG3 0.00 0.07 0.15 -0.04 1.46 1.64 1a4lD1 LYS 1580 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1a4lD1 LYS 1580 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 1a4lD1 LYS 1580 HE2 0.01 0.01 -0.08 -0.04 2.99 2.90 1a4lD1 LYS 1580 HE3 0.05 -0.03 -0.11 -0.04 2.99 2.85 1a4lD1 ARG 1581 H 0.03 0.52 -0.22 -0.55 8.46 8.23 1a4lD1 ARG 1581 HA 0.10 -0.01 0.42 -0.75 4.34 4.09 1a4lD1 ARG 1581 HB2 0.16 0.26 0.20 -0.04 1.90 2.48 1a4lD1 ARG 1581 HB3 0.20 0.04 0.14 -0.04 1.80 2.14 1a4lD1 ARG 1581 HG2 0.11 -0.10 0.02 -0.04 1.67 1.66 1a4lD1 ARG 1581 HG3 0.07 0.01 0.03 -0.04 1.67 1.74 1a4lD1 ARG 1581 HD2 0.38 0.03 -0.03 -0.04 3.22 3.56 1a4lD1 ARG 1581 HD3 0.10 -0.07 -0.05 -0.04 3.22 3.15 1a4lD1 ILE 1582 H 0.04 0.72 -0.06 -0.55 8.25 8.39 1a4lD1 ILE 1582 HA 0.10 -0.04 0.35 -0.75 4.18 3.84 1a4lD1 ILE 1582 HB 0.04 -0.03 -0.01 -0.04 1.89 1.84 1a4lD1 ILE 1582 HG12 -0.04 0.19 0.14 -0.04 1.49 1.75 1a4lD1 ILE 1582 HG13 -0.05 0.04 -0.11 -0.04 1.21 1.04 1a4lD1 ILE 1582 HG23 0.05 0.03 0.01 -0.04 0.93 0.97 1a4lD1 ILE 1582 HD13 -0.05 -0.04 -0.13 -0.04 0.88 0.63 1a4lD1 ALA 1583 H 0.03 0.34 -0.52 -0.55 8.40 7.70 1a4lD1 ALA 1583 HA 0.02 -0.00 0.36 -0.75 4.34 3.96 1a4lD1 ALA 1583 HB3 -0.01 0.06 0.17 -0.04 1.41 1.59 1a4lD1 TYR 1584 H 0.20 0.54 0.07 -0.55 8.29 8.55 1a4lD1 TYR 1584 HA 0.08 0.16 0.34 -0.75 4.56 4.39 1a4lD1 TYR 1584 HB2 0.06 0.01 0.19 -0.04 3.06 3.29 1a4lD1 TYR 1584 HB3 0.06 0.03 0.22 -0.04 2.98 3.24 1a4lD1 TYR 1584 HD2 0.08 0.01 -0.15 -0.04 7.15 7.05 1a4lD1 TYR 1584 HE2 0.14 0.02 -0.11 -0.04 6.85 6.87 1a4lD1 GLU 1585 H 0.27 0.72 -0.05 -0.55 8.60 8.98 1a4lD1 GLU 1585 HA 0.07 -0.02 0.35 -0.75 4.29 3.93 1a4lD1 GLU 1585 HB2 0.12 0.09 0.08 -0.04 2.09 2.33 1a4lD1 GLU 1585 HB3 0.06 -0.08 -0.03 -0.04 1.99 1.90 1a4lD1 GLU 1585 HG2 0.16 -0.03 0.02 -0.04 2.34 2.45 1a4lD1 GLU 1585 HG3 0.21 0.10 0.07 -0.04 2.34 2.68 1a4lD1 PHE 1586 H 0.17 0.50 -0.41 -0.55 8.34 8.04 1a4lD1 PHE 1586 HA -0.05 -0.01 0.47 -0.75 4.62 4.28 1a4lD1 PHE 1586 HB2 -0.02 0.08 0.13 -0.04 3.15 3.30 1a4lD1 PHE 1586 HB3 -0.04 0.18 0.19 -0.04 3.06 3.34 1a4lD1 PHE 1586 HD2 -0.02 0.10 -0.12 -0.04 7.28 7.20 1a4lD1 PHE 1586 HE2 0.01 -0.03 -0.19 -0.04 7.38 7.13 1a4lD1 PHE 1586 HZ 0.02 -0.06 -0.19 -0.04 7.32 7.05 1a4lD1 VAL 1587 H 0.01 0.55 -0.09 -0.55 8.24 8.16 1a4lD1 VAL 1587 HA -0.24 -0.04 0.30 -0.75 4.13 3.39 1a4lD1 VAL 1587 HB -0.22 0.11 0.12 -0.04 2.12 2.09 1a4lD1 VAL 1587 HG13 -0.05 -0.01 -0.33 -0.04 0.97 0.54 1a4lD1 VAL 1587 HG23 0.09 0.07 0.02 -0.04 0.95 1.09 1a4lD1 GLU 1588 H -0.54 0.45 -0.16 -0.55 8.60 7.80 1a4lD1 GLU 1588 HA -1.67 0.05 0.34 -0.75 4.29 2.26 1a4lD1 GLU 1588 HB2 -0.96 0.01 0.06 -0.04 2.09 1.16 1a4lD1 GLU 1588 HB3 -0.41 0.15 0.14 -0.04 1.99 1.83 1a4lD1 GLU 1588 HG2 -0.32 -0.02 -0.23 -0.04 2.34 1.73 1a4lD1 GLU 1588 HG3 -0.72 0.01 -0.01 -0.04 2.34 1.59 1a4lD1 MET 1589 H -0.35 0.48 -0.20 -0.55 8.47 7.86 1a4lD1 MET 1589 HA -0.21 0.01 0.41 -0.75 4.52 3.98 1a4lD1 MET 1589 HB2 -0.32 0.16 0.16 -0.04 2.15 2.11 1a4lD1 MET 1589 HB3 -0.18 -0.10 -0.02 -0.04 2.03 1.69 1a4lD1 MET 1589 HG2 -0.11 -0.07 0.02 -0.04 2.63 2.43 1a4lD1 MET 1589 HG3 -0.15 0.16 0.08 -0.04 2.56 2.61 1a4lD1 MET 1589 HE3 -0.06 -0.02 -0.03 -0.04 2.10 1.95 1a4lD1 LYS 1590 H -0.49 0.57 -0.08 -0.55 8.42 7.86 1a4lD1 LYS 1590 HA -0.23 -0.09 0.40 -0.75 4.32 3.64 1a4lD1 LYS 1590 HB2 -0.41 0.17 0.08 -0.04 1.87 1.66 1a4lD1 LYS 1590 HB3 -0.22 -0.05 -0.07 -0.04 1.79 1.41 1a4lD1 LYS 1590 HG2 -1.17 0.16 0.01 -0.04 1.46 0.42 1a4lD1 LYS 1590 HG3 -0.76 -0.05 -0.11 -0.04 1.46 0.50 1a4lD1 LYS 1590 HD2 -0.10 -0.04 -0.06 -0.04 1.69 1.46 1a4lD1 LYS 1590 HD3 -0.20 -0.02 -0.03 -0.04 1.68 1.39 1a4lD1 LYS 1590 HE2 -0.24 0.08 -0.07 -0.04 2.99 2.72 1a4lD1 LYS 1590 HE3 0.15 -0.05 -0.11 -0.04 2.99 2.94 1a4lD1 ALA 1591 H -0.27 0.64 -0.17 -0.55 8.40 8.05 1a4lD1 ALA 1591 HA -0.07 0.17 0.41 -0.75 4.34 4.10 1a4lD1 ALA 1591 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 1a4lD1 LYS 1592 H -0.18 0.42 -0.19 -0.55 8.42 7.92 1a4lD1 LYS 1592 HA -0.06 0.05 0.39 -0.75 4.32 3.95 1a4lD1 LYS 1592 HB2 -0.13 0.12 0.19 -0.04 1.87 2.01 1a4lD1 LYS 1592 HB3 -0.07 -0.09 0.01 -0.04 1.79 1.60 1a4lD1 LYS 1592 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 1a4lD1 LYS 1592 HG3 -0.14 0.24 0.09 -0.04 1.46 1.61 1a4lD1 LYS 1592 HD2 -0.10 -0.04 -0.03 -0.04 1.69 1.48 1a4lD1 LYS 1592 HD3 -0.05 -0.05 -0.00 -0.04 1.68 1.54 1a4lD1 LYS 1592 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1a4lD1 LYS 1592 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.86 1a4lD1 GLU 1593 H -0.12 0.39 -0.31 -0.55 8.60 8.01 1a4lD1 GLU 1593 HA -0.09 0.00 0.50 -0.75 4.29 3.95 1a4lD1 GLU 1593 HB2 -0.10 0.20 0.12 -0.04 2.09 2.26 1a4lD1 GLU 1593 HB3 -0.08 -0.16 0.09 -0.04 1.99 1.80 1a4lD1 GLU 1593 HG2 -0.07 -0.10 0.06 -0.04 2.34 2.19 1a4lD1 GLU 1593 HG3 -0.10 0.29 0.03 -0.04 2.34 2.52 1a4lD1 GLY 1594 H -0.08 0.46 -0.64 -0.55 8.43 7.63 1a4lD1 GLY 1594 HA2 -0.06 0.10 0.21 -0.51 4.01 3.75 1a4lD1 GLY 1594 HA3 -0.09 0.07 0.49 -0.51 4.01 3.97 1a4lD1 VAL 1595 H -0.07 0.44 0.00 -0.55 8.24 8.06 1a4lD1 VAL 1595 HA 0.00 0.04 0.68 -0.75 4.13 4.09 1a4lD1 VAL 1595 HB -0.06 0.02 -0.14 -0.04 2.12 1.90 1a4lD1 VAL 1595 HG13 0.01 -0.05 -0.24 -0.04 0.97 0.65 1a4lD1 VAL 1595 HG23 -0.03 -0.03 -0.15 -0.04 0.95 0.70 1a4lD1 VAL 1596 H 0.04 0.60 0.40 -0.55 8.24 8.74 1a4lD1 VAL 1596 HA 0.03 0.22 0.90 -0.75 4.13 4.53 1a4lD1 VAL 1596 HB 0.03 -0.02 0.13 -0.04 2.12 2.22 1a4lD1 VAL 1596 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.92 1a4lD1 VAL 1596 HG23 0.04 0.03 -0.00 -0.04 0.95 0.98 1a4lD1 TYR 1597 H 0.10 0.21 0.22 -0.55 8.29 8.28 1a4lD1 TYR 1597 HA 0.03 0.40 0.89 -0.75 4.56 5.11 1a4lD1 TYR 1597 HB2 0.01 0.05 -0.08 -0.04 3.06 2.99 1a4lD1 TYR 1597 HB3 0.01 -0.08 0.06 -0.04 2.98 2.93 1a4lD1 TYR 1597 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 1a4lD1 TYR 1597 HE2 -0.00 -0.04 -0.19 -0.04 6.85 6.58 1a4lD1 VAL 1598 H -0.46 0.62 0.34 -0.55 8.24 8.19 1a4lD1 VAL 1598 HA -0.25 0.29 1.23 -0.75 4.13 4.65 1a4lD1 VAL 1598 HB 0.05 -0.05 -0.13 -0.04 2.12 1.95 1a4lD1 VAL 1598 HG13 0.17 -0.03 -0.18 -0.04 0.97 0.89 1a4lD1 VAL 1598 HG23 -0.04 0.03 -0.31 -0.04 0.95 0.60 1a4lD1 GLU 1599 H -0.11 0.47 0.14 -0.55 8.60 8.56 1a4lD1 GLU 1599 HA -0.08 0.43 0.91 -0.75 4.29 4.79 1a4lD1 GLU 1599 HB2 -0.04 -0.03 0.15 -0.04 2.09 2.13 1a4lD1 GLU 1599 HB3 0.02 -0.02 -0.10 -0.04 1.99 1.85 1a4lD1 GLU 1599 HG2 0.02 0.07 -0.16 -0.04 2.34 2.24 1a4lD1 GLU 1599 HG3 -0.25 -0.02 -0.32 -0.04 2.34 1.70 1a4lD1 VAL 1600 H -0.03 0.60 0.23 -0.55 8.24 8.50 1a4lD1 VAL 1600 HA -0.09 0.13 0.85 -0.75 4.13 4.26 1a4lD1 VAL 1600 HB -0.17 -0.05 -0.06 -0.04 2.12 1.80 1a4lD1 VAL 1600 HG13 -0.92 -0.03 -0.10 -0.04 0.97 -0.13 1a4lD1 VAL 1600 HG23 -0.07 0.06 -0.10 -0.04 0.95 0.80 1a4lD1 ARG 1601 H -0.13 0.66 0.39 -0.55 8.46 8.84 1a4lD1 ARG 1601 HA -0.04 0.44 1.09 -0.75 4.34 5.07 1a4lD1 ARG 1601 HB2 -0.15 -0.07 -0.06 -0.04 1.90 1.58 1a4lD1 ARG 1601 HB3 -0.12 0.06 -0.13 -0.04 1.80 1.57 1a4lD1 ARG 1601 HG2 -0.47 0.23 -0.09 -0.04 1.67 1.29 1a4lD1 ARG 1601 HG3 -0.88 -0.13 -0.27 -0.04 1.67 0.34 1a4lD1 ARG 1601 HD2 -0.50 -0.08 -0.21 -0.04 3.22 2.40 1a4lD1 ARG 1601 HD3 -0.13 -0.04 -0.20 -0.04 3.22 2.81 1a4lD1 TYR 1602 H -0.20 0.51 0.34 -0.55 8.29 8.38 1a4lD1 TYR 1602 HA 0.04 -0.05 0.35 -0.75 4.56 4.15 1a4lD1 TYR 1602 HB2 0.04 -0.01 0.06 -0.04 3.06 3.11 1a4lD1 TYR 1602 HB3 -0.03 0.09 0.08 -0.04 2.98 3.08 1a4lD1 TYR 1602 HD2 -0.05 0.02 -0.53 -0.04 7.15 6.55 1a4lD1 TYR 1602 HE2 -0.08 0.02 -0.19 -0.04 6.85 6.56 1a4lD1 SER 1603 H 0.20 0.16 0.10 -0.55 8.46 8.38 1a4lD1 SER 1603 HA -0.04 0.28 0.90 -0.75 4.49 4.88 1a4lD1 SER 1603 HB2 0.14 0.03 -0.01 -0.04 3.95 4.07 1a4lD1 SER 1603 HB3 0.18 0.00 0.15 -0.04 3.93 4.22 1a4lD1 PRO 1604 HA 0.13 0.13 0.43 -0.51 4.44 4.62 1a4lD1 PRO 1604 HB2 -0.23 0.06 0.04 -0.04 2.28 2.11 1a4lD1 PRO 1604 HB3 -0.06 0.09 0.04 -0.04 2.02 2.05 1a4lD1 PRO 1604 HG2 -0.36 -0.05 0.11 -0.04 2.03 1.68 1a4lD1 PRO 1604 HG3 -0.20 0.13 0.06 -0.04 2.03 1.97 1a4lD1 PRO 1604 HD2 -0.08 0.17 0.33 -0.04 3.68 4.06 1a4lD1 PRO 1604 HD3 -0.40 0.25 0.17 -0.04 3.65 3.63 1a4lD1 HIS 1605 H -0.16 0.15 -0.09 -0.55 8.41 7.76 1a4lD1 HIS 1605 HA -0.38 0.10 0.38 -0.75 4.63 3.98 1a4lD1 HIS 1605 HB2 -1.43 -0.04 0.04 -0.04 3.26 1.79 1a4lD1 HIS 1605 HB3 -1.65 0.09 0.04 -0.04 3.20 1.64 1a4lD1 HIS 1605 HD2 -0.74 0.07 0.08 -0.04 6.97 6.33 1a4lD1 HIS 1605 HE1 -0.09 0.06 -0.01 -0.04 7.75 7.66 1a4lD1 LEU 1606 H 0.02 0.05 -0.38 -0.55 8.37 7.51 1a4lD1 LEU 1606 HA 0.12 0.13 0.39 -0.75 4.35 4.23 1a4lD1 LEU 1606 HB2 0.24 0.08 0.06 -0.04 1.64 1.98 1a4lD1 LEU 1606 HB3 0.49 0.03 0.07 -0.04 1.64 2.19 1a4lD1 LEU 1606 HG 0.30 -0.09 0.00 -0.04 1.64 1.81 1a4lD1 LEU 1606 HD13 0.26 -0.02 0.00 -0.04 0.93 1.12 1a4lD1 LEU 1606 HD23 0.09 0.03 -0.01 -0.04 0.89 0.95 1a4lD1 LEU 1607 H 0.08 0.28 -0.66 -0.55 8.37 7.51 1a4lD1 LEU 1607 HA 0.18 0.16 0.78 -0.75 4.35 4.73 1a4lD1 LEU 1607 HB2 0.11 0.02 -0.02 -0.04 1.64 1.71 1a4lD1 LEU 1607 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 1a4lD1 LEU 1607 HG 0.00 0.00 -0.07 -0.04 1.64 1.54 1a4lD1 LEU 1607 HD13 0.10 0.00 -0.07 -0.04 0.93 0.93 1a4lD1 LEU 1607 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.76 1a4lD1 ALA 1608 H 0.02 0.36 -0.19 -0.55 8.40 8.04 1a4lD1 ALA 1608 HA -0.01 0.07 0.67 -0.75 4.34 4.32 1a4lD1 ALA 1608 HB3 -0.10 0.03 -0.02 -0.04 1.41 1.29 1a4lD1 ASN 1609 H 0.00 0.48 0.25 -0.55 8.53 8.72 1a4lD1 ASN 1609 HA 0.04 0.24 0.65 -0.75 4.76 4.94 1a4lD1 ASN 1609 HB2 0.05 0.19 0.09 -0.04 2.88 3.16 1a4lD1 ASN 1609 HB3 0.06 0.06 -0.23 -0.04 2.79 2.63 1a4lD1 ASN 1609 HD21 0.02 -0.14 0.15 -0.04 7.03 7.01 1a4lD1 ASN 1609 HD22 0.03 0.22 0.05 -0.04 7.74 7.99 1a4lD1 SER 1610 H -0.01 0.36 0.08 -0.55 8.46 8.34 1a4lD1 SER 1610 HA 0.01 0.15 0.53 -0.75 4.49 4.42 1a4lD1 SER 1610 HB2 0.00 -0.05 -0.79 -0.04 3.95 3.07 1a4lD1 SER 1610 HB3 -0.01 -0.06 -0.68 -0.04 3.93 3.14 1a4lD1 LYS 1611 H 0.01 0.20 0.02 -0.55 8.42 8.10 1a4lD1 LYS 1611 HA 0.01 0.05 0.25 -0.75 4.32 3.88 1a4lD1 LYS 1611 HB2 -0.02 0.04 -0.04 -0.04 1.87 1.81 1a4lD1 LYS 1611 HB3 -0.00 -0.00 0.18 -0.04 1.79 1.92 1a4lD1 LYS 1611 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1a4lD1 LYS 1611 HG3 -0.00 -0.02 -0.16 -0.04 1.46 1.24 1a4lD1 LYS 1611 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 1a4lD1 LYS 1611 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1a4lD1 LYS 1611 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1a4lD1 LYS 1611 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1a4lD1 VAL 1612 H 0.02 0.23 -0.35 -0.55 8.24 7.59 1a4lD1 VAL 1612 HA 0.00 0.09 0.65 -0.75 4.13 4.11 1a4lD1 VAL 1612 HB 0.03 0.05 -0.16 -0.04 2.12 2.00 1a4lD1 VAL 1612 HG13 -0.18 0.03 -0.08 -0.04 0.97 0.70 1a4lD1 VAL 1612 HG23 -0.06 0.02 -0.42 -0.04 0.95 0.45 1a4lD1 ASP 1613 H 0.17 0.12 -0.07 -0.55 8.40 8.08 1a4lD1 ASP 1613 HA 0.08 0.04 0.28 -0.75 4.63 4.27 1a4lD1 ASP 1613 HB2 0.12 -0.02 0.06 -0.04 2.71 2.83 1a4lD1 ASP 1613 HB3 0.17 0.01 0.06 -0.04 2.70 2.90 1a4lD1 PRO 1614 HA 0.05 0.15 0.75 -0.51 4.44 4.88 1a4lD1 PRO 1614 HB2 0.04 -0.03 0.08 -0.04 2.28 2.32 1a4lD1 PRO 1614 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 1a4lD1 PRO 1614 HG2 -0.26 -0.03 0.01 -0.04 2.03 1.71 1a4lD1 PRO 1614 HG3 -0.05 0.07 -0.04 -0.04 2.03 1.96 1a4lD1 PRO 1614 HD2 0.61 0.04 0.00 -0.04 3.68 4.29 1a4lD1 PRO 1614 HD3 0.21 0.03 0.04 -0.04 3.65 3.89 1a4lD1 MET 1615 H 0.06 0.28 0.01 -0.55 8.47 8.27 1a4lD1 MET 1615 HA 0.06 0.08 0.30 -0.75 4.52 4.20 1a4lD1 MET 1615 HB2 0.04 0.02 0.05 -0.04 2.15 2.22 1a4lD1 MET 1615 HB3 0.03 -0.08 0.10 -0.04 2.03 2.04 1a4lD1 MET 1615 HG2 0.04 0.08 -0.14 -0.04 2.63 2.57 1a4lD1 MET 1615 HG3 0.05 -0.00 -0.32 -0.04 2.56 2.24 1a4lD1 MET 1615 HE3 0.03 -0.02 -0.21 -0.04 2.10 1.85 1a4lD1 PRO 1616 HA -0.35 -0.05 0.38 -0.51 4.44 3.91 1a4lD1 PRO 1616 HB2 -0.11 0.13 -0.04 -0.04 2.28 2.22 1a4lD1 PRO 1616 HB3 -0.67 -0.10 0.07 -0.04 2.02 1.29 1a4lD1 PRO 1616 HG2 -0.03 0.32 0.08 -0.04 2.03 2.35 1a4lD1 PRO 1616 HG3 0.10 -0.05 -0.00 -0.04 2.03 2.04 1a4lD1 PRO 1616 HD2 0.03 0.20 0.11 -0.04 3.68 3.98 1a4lD1 PRO 1616 HD3 0.06 0.10 0.13 -0.04 3.65 3.90 1a4lD1 TRP 1617 H -0.75 0.06 0.12 -0.55 7.97 6.85 1a4lD1 TRP 1617 HA 0.03 -0.01 0.30 -0.75 4.62 4.19 1a4lD1 TRP 1617 HB2 0.03 0.12 -0.02 -0.04 3.23 3.33 1a4lD1 TRP 1617 HB3 0.03 0.06 0.10 -0.04 3.23 3.38 1a4lD1 TRP 1617 HD1 0.04 0.12 -0.30 -0.04 7.22 7.03 1a4lD1 TRP 1617 HE1 0.06 0.62 0.13 -0.04 10.20 10.98 1a4lD1 TRP 1617 HE3 0.00 0.08 0.02 -0.04 7.59 7.65 1a4lD1 TRP 1617 HZ2 0.05 -0.07 0.01 -0.04 7.44 7.39 1a4lD1 TRP 1617 HZ3 -0.03 -0.04 -0.11 -0.04 7.13 6.91 1a4lD1 TRP 1617 HH2 -0.03 -0.07 -0.06 -0.04 7.19 6.99 1a4lD1 ASN 1618 H 0.04 0.09 -0.27 -0.55 8.53 7.85 1a4lD1 ASN 1618 HA 0.05 0.02 0.23 -0.75 4.76 4.30 1a4lD1 ASN 1618 HB2 0.10 0.13 -0.02 -0.04 2.88 3.05 1a4lD1 ASN 1618 HB3 0.06 -0.02 0.15 -0.04 2.79 2.94 1a4lD1 ASN 1618 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 1a4lD1 ASN 1618 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 1a4lD1 GLN 1619 H 0.13 0.42 -0.49 -0.55 8.47 7.98 1a4lD1 GLN 1619 HA 0.10 0.08 0.37 -0.75 4.36 4.16 1a4lD1 GLN 1619 HB2 0.11 -0.02 -0.10 -0.04 2.15 2.11 1a4lD1 GLN 1619 HB3 0.09 0.04 -0.07 -0.04 2.02 2.03 1a4lD1 GLN 1619 HG2 0.15 0.05 -0.06 -0.04 2.40 2.50 1a4lD1 GLN 1619 HG3 0.29 0.03 -0.13 -0.04 2.39 2.54 1a4lD1 GLN 1619 HE21 0.17 0.35 -0.22 -0.04 6.97 7.23 1a4lD1 GLN 1619 HE22 0.21 0.10 -0.12 -0.04 7.69 7.84 1a4lD1 THR 1620 H 0.06 0.15 0.14 -0.55 8.28 8.08 1a4lD1 THR 1620 HA 0.04 0.09 0.68 -0.75 4.39 4.44 1a4lD1 THR 1620 HB 0.03 0.00 0.08 -0.04 4.32 4.39 1a4lD1 THR 1620 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1a4lD1 GLU 1621 H 0.03 0.07 0.14 -0.55 8.60 8.29 1a4lD1 GLU 1621 HA 0.03 0.17 0.50 -0.75 4.29 4.23 1a4lD1 GLU 1621 HB2 0.02 -0.05 0.21 -0.04 2.09 2.23 1a4lD1 GLU 1621 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 1a4lD1 GLU 1621 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 1a4lD1 GLU 1621 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 1a4lD1 GLY 1622 H 0.02 0.60 0.24 -0.55 8.43 8.74 1a4lD1 GLY 1622 HA2 0.01 0.21 0.84 -0.51 4.01 4.57 1a4lD1 GLY 1622 HA3 0.02 -0.06 0.40 -0.51 4.01 3.86 1a4lD1 ASP 1623 H 0.01 0.07 0.16 -0.55 8.40 8.08 1a4lD1 ASP 1623 HA 0.00 0.21 0.76 -0.75 4.63 4.85 1a4lD1 ASP 1623 HB2 0.00 -0.01 0.13 -0.04 2.71 2.80 1a4lD1 ASP 1623 HB3 0.01 0.08 -0.11 -0.04 2.70 2.64 1a4lD1 VAL 1624 H 0.00 0.06 0.08 -0.55 8.24 7.82 1a4lD1 VAL 1624 HA -0.01 0.09 0.69 -0.75 4.13 4.15 1a4lD1 VAL 1624 HB -0.01 -0.06 0.21 -0.04 2.12 2.22 1a4lD1 VAL 1624 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 1a4lD1 VAL 1624 HG23 -0.01 0.02 0.00 -0.04 0.95 0.92 1a4lD1 THR 1625 H -0.02 0.16 0.23 -0.55 8.28 8.10 1a4lD1 THR 1625 HA -0.05 0.48 0.67 -0.75 4.39 4.75 1a4lD1 THR 1625 HB -0.03 -0.29 0.08 -0.04 4.32 4.04 1a4lD1 THR 1625 HG23 -0.04 0.03 0.07 -0.04 1.22 1.25 1a4lD1 PRO 1626 HA -0.20 0.15 0.26 -0.51 4.44 4.13 1a4lD1 PRO 1626 HB2 -0.32 0.04 0.05 -0.04 2.28 2.00 1a4lD1 PRO 1626 HB3 -0.75 -0.07 -0.06 -0.04 2.02 1.09 1a4lD1 PRO 1626 HG2 -0.32 0.12 0.10 -0.04 2.03 1.89 1a4lD1 PRO 1626 HG3 -0.38 0.00 0.01 -0.04 2.03 1.62 1a4lD1 PRO 1626 HD2 -0.11 0.16 0.25 -0.04 3.68 3.94 1a4lD1 PRO 1626 HD3 -0.11 0.33 0.16 -0.04 3.65 3.99 1a4lD1 ASP 1627 H -0.07 0.15 -0.26 -0.55 8.40 7.67 1a4lD1 ASP 1627 HA 0.02 0.11 0.39 -0.75 4.63 4.40 1a4lD1 ASP 1627 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 1a4lD1 ASP 1627 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 1a4lD1 ASP 1628 H -0.02 0.07 -0.20 -0.55 8.40 7.70 1a4lD1 ASP 1628 HA 0.01 0.08 0.41 -0.75 4.63 4.37 1a4lD1 ASP 1628 HB2 -0.02 0.01 0.17 -0.04 2.71 2.84 1a4lD1 ASP 1628 HB3 -0.01 0.02 0.05 -0.04 2.70 2.73 1a4lD1 VAL 1629 H -0.05 0.45 -0.29 -0.55 8.24 7.81 1a4lD1 VAL 1629 HA -0.04 0.04 0.36 -0.75 4.13 3.73 1a4lD1 VAL 1629 HB -0.02 -0.00 -0.02 -0.04 2.12 2.03 1a4lD1 VAL 1629 HG13 -0.04 0.02 -0.18 -0.04 0.97 0.73 1a4lD1 VAL 1629 HG23 0.08 0.01 -0.17 -0.04 0.95 0.83 1a4lD1 VAL 1630 H -0.08 0.39 -0.30 -0.55 8.24 7.71 1a4lD1 VAL 1630 HA -0.01 0.00 0.40 -0.75 4.13 3.78 1a4lD1 VAL 1630 HB -0.40 0.15 0.19 -0.04 2.12 2.02 1a4lD1 VAL 1630 HG13 -0.59 0.01 -0.06 -0.04 0.97 0.29 1a4lD1 VAL 1630 HG23 -0.09 0.09 0.06 -0.04 0.95 0.96 1a4lD1 ASP 1631 H -0.16 0.50 -0.01 -0.55 8.40 8.17 1a4lD1 ASP 1631 HA -0.15 0.07 0.38 -0.75 4.63 4.17 1a4lD1 ASP 1631 HB2 0.09 0.02 0.10 -0.04 2.71 2.89 1a4lD1 ASP 1631 HB3 0.00 0.04 0.13 -0.04 2.70 2.84 1a4lD1 LEU 1632 H -0.06 0.48 -0.36 -0.55 8.37 7.88 1a4lD1 LEU 1632 HA -0.02 0.02 0.45 -0.75 4.35 4.04 1a4lD1 LEU 1632 HB2 -0.05 0.12 0.17 -0.04 1.64 1.84 1a4lD1 LEU 1632 HB3 -0.05 -0.05 -0.17 -0.04 1.64 1.33 1a4lD1 LEU 1632 HG -0.03 0.04 0.05 -0.04 1.64 1.66 1a4lD1 LEU 1632 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1a4lD1 LEU 1632 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.75 1a4lD1 VAL 1633 H -0.09 0.64 -0.11 -0.55 8.24 8.13 1a4lD1 VAL 1633 HA -0.11 0.03 0.48 -0.75 4.13 3.78 1a4lD1 VAL 1633 HB -0.08 0.13 0.17 -0.04 2.12 2.29 1a4lD1 VAL 1633 HG13 -0.20 -0.03 -0.18 -0.04 0.97 0.51 1a4lD1 VAL 1633 HG23 -0.54 0.05 -0.03 -0.04 0.95 0.40 1a4lD1 ASN 1634 H -0.08 0.69 -0.08 -0.55 8.53 8.51 1a4lD1 ASN 1634 HA 0.00 -0.02 0.29 -0.75 4.76 4.29 1a4lD1 ASN 1634 HB2 -0.04 0.11 0.13 -0.04 2.88 3.05 1a4lD1 ASN 1634 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.74 1a4lD1 ASN 1634 HD21 -0.46 -0.04 -0.01 -0.04 7.03 6.48 1a4lD1 ASN 1634 HD22 -0.13 -0.07 -0.01 -0.04 7.74 7.49 1a4lD1 GLN 1635 H -0.00 0.36 -0.37 -0.55 8.47 7.91 1a4lD1 GLN 1635 HA 0.04 0.04 0.39 -0.75 4.36 4.07 1a4lD1 GLN 1635 HB2 0.02 0.07 0.15 -0.04 2.15 2.35 1a4lD1 GLN 1635 HB3 0.04 -0.05 0.02 -0.04 2.02 1.99 1a4lD1 GLN 1635 HG2 0.03 -0.05 0.04 -0.04 2.40 2.38 1a4lD1 GLN 1635 HG3 0.01 0.55 0.22 -0.04 2.39 3.12 1a4lD1 GLN 1635 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.80 1a4lD1 GLN 1635 HE22 0.01 0.09 -0.24 -0.04 7.69 7.51 1a4lD1 GLY 1636 H 0.03 0.45 -0.02 -0.55 8.43 8.35 1a4lD1 GLY 1636 HA2 0.16 -0.00 0.45 -0.51 4.01 4.10 1a4lD1 GLY 1636 HA3 0.09 0.10 0.45 -0.51 4.01 4.15 1a4lD1 LEU 1637 H 0.04 0.66 -0.17 -0.55 8.37 8.36 1a4lD1 LEU 1637 HA 0.07 0.02 0.27 -0.75 4.35 3.96 1a4lD1 LEU 1637 HB2 0.04 0.11 0.03 -0.04 1.64 1.78 1a4lD1 LEU 1637 HB3 0.06 -0.01 -0.13 -0.04 1.64 1.52 1a4lD1 LEU 1637 HG -0.01 0.12 -0.04 -0.04 1.64 1.66 1a4lD1 LEU 1637 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 1a4lD1 LEU 1637 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 1a4lD1 GLN 1638 H 0.06 0.69 -0.04 -0.55 8.47 8.63 1a4lD1 GLN 1638 HA 0.07 0.04 0.52 -0.75 4.36 4.23 1a4lD1 GLN 1638 HB2 0.06 0.08 0.16 -0.04 2.15 2.41 1a4lD1 GLN 1638 HB3 0.06 -0.06 0.07 -0.04 2.02 2.05 1a4lD1 GLN 1638 HG2 0.06 -0.04 0.06 -0.04 2.40 2.45 1a4lD1 GLN 1638 HG3 0.05 0.10 0.12 -0.04 2.39 2.63 1a4lD1 GLN 1638 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.95 1a4lD1 GLN 1638 HE22 0.06 0.00 -0.01 -0.04 7.69 7.71 1a4lD1 GLU 1639 H 0.11 0.57 -0.22 -0.55 8.60 8.51 1a4lD1 GLU 1639 HA 0.11 0.03 0.50 -0.75 4.29 4.17 1a4lD1 GLU 1639 HB2 0.28 0.12 0.19 -0.04 2.09 2.63 1a4lD1 GLU 1639 HB3 0.26 -0.07 0.03 -0.04 1.99 2.17 1a4lD1 GLU 1639 HG2 0.09 -0.06 0.03 -0.04 2.34 2.36 1a4lD1 GLU 1639 HG3 0.10 0.34 0.10 -0.04 2.34 2.83 1a4lD1 GLY 1640 H 0.12 0.54 -0.04 -0.55 8.43 8.50 1a4lD1 GLY 1640 HA2 -0.01 0.00 0.47 -0.51 4.01 3.96 1a4lD1 GLY 1640 HA3 -0.09 0.07 0.34 -0.51 4.01 3.82 1a4lD1 GLU 1641 H 0.07 0.50 -0.25 -0.55 8.60 8.37 1a4lD1 GLU 1641 HA 0.07 0.09 0.45 -0.75 4.29 4.14 1a4lD1 GLU 1641 HB2 0.07 0.05 0.20 -0.04 2.09 2.37 1a4lD1 GLU 1641 HB3 0.06 0.12 0.25 -0.04 1.99 2.37 1a4lD1 GLU 1641 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.28 1a4lD1 GLU 1641 HG3 0.07 0.38 0.33 -0.04 2.34 3.08 1a4lD1 GLN 1642 H 0.06 0.46 -0.14 -0.55 8.47 8.31 1a4lD1 GLN 1642 HA 0.02 0.02 0.39 -0.75 4.36 4.03 1a4lD1 GLN 1642 HB2 0.05 0.11 0.25 -0.04 2.15 2.52 1a4lD1 GLN 1642 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 1a4lD1 GLN 1642 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 1a4lD1 GLN 1642 HG3 0.02 -0.03 0.07 -0.04 2.39 2.40 1a4lD1 GLN 1642 HE21 0.04 -0.03 0.00 -0.04 6.97 6.94 1a4lD1 GLN 1642 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 1a4lD1 ALA 1643 H 0.01 0.45 -0.18 -0.55 8.40 8.14 1a4lD1 ALA 1643 HA -0.17 0.06 0.53 -0.75 4.34 4.01 1a4lD1 ALA 1643 HB3 -0.24 -0.03 0.09 -0.04 1.41 1.18 1a4lD1 PHE 1644 H 0.07 0.61 -0.09 -0.55 8.34 8.38 1a4lD1 PHE 1644 HA -0.03 0.24 1.12 -0.75 4.62 5.19 1a4lD1 PHE 1644 HB2 -0.10 0.07 -0.01 -0.04 3.15 3.08 1a4lD1 PHE 1644 HB3 -0.07 -0.04 0.10 -0.04 3.06 3.01 1a4lD1 PHE 1644 HD2 -0.15 0.10 0.03 -0.04 7.28 7.22 1a4lD1 PHE 1644 HE2 -0.35 -0.04 -0.03 -0.04 7.38 6.92 1a4lD1 PHE 1644 HZ 0.04 -0.05 -0.04 -0.04 7.32 7.23 1a4lD1 GLY 1645 H 0.02 0.35 -0.10 -0.55 8.43 8.15 1a4lD1 GLY 1645 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 1a4lD1 GLY 1645 HA3 0.02 0.01 0.36 -0.51 4.01 3.90 1a4lD1 ILE 1646 H 0.07 0.16 -0.05 -0.55 8.25 7.88 1a4lD1 ILE 1646 HA 0.05 0.21 0.92 -0.75 4.18 4.61 1a4lD1 ILE 1646 HB 0.04 -0.02 -0.05 -0.04 1.89 1.81 1a4lD1 ILE 1646 HG12 0.04 -0.04 -0.17 -0.04 1.49 1.29 1a4lD1 ILE 1646 HG13 0.03 -0.07 -0.50 -0.04 1.21 0.63 1a4lD1 ILE 1646 HG23 0.02 0.06 -0.14 -0.04 0.93 0.84 1a4lD1 ILE 1646 HD13 -0.06 -0.03 -0.23 -0.04 0.88 0.52 1a4lD1 LYS 1647 H 0.12 0.66 0.27 -0.55 8.42 8.92 1a4lD1 LYS 1647 HA 0.11 0.13 0.94 -0.75 4.32 4.74 1a4lD1 LYS 1647 HB2 0.11 0.02 0.07 -0.04 1.87 2.03 1a4lD1 LYS 1647 HB3 0.29 0.02 0.23 -0.04 1.79 2.28 1a4lD1 LYS 1647 HG2 0.40 -0.05 -0.21 -0.04 1.46 1.55 1a4lD1 LYS 1647 HG3 0.16 0.02 0.03 -0.04 1.46 1.63 1a4lD1 LYS 1647 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 1a4lD1 LYS 1647 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 1a4lD1 LYS 1647 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 1a4lD1 LYS 1647 HE3 0.05 0.04 -0.01 -0.04 2.99 3.03 1a4lD1 VAL 1648 H 0.10 0.24 0.18 -0.55 8.24 8.22 1a4lD1 VAL 1648 HA -0.03 0.18 1.06 -0.75 4.13 4.59 1a4lD1 VAL 1648 HB 0.07 0.01 -0.01 -0.04 2.12 2.15 1a4lD1 VAL 1648 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.88 1a4lD1 VAL 1648 HG23 0.05 0.02 -0.31 -0.04 0.95 0.66 1a4lD1 ARG 1649 H -0.04 0.72 0.42 -0.55 8.46 9.01 1a4lD1 ARG 1649 HA 0.09 0.08 0.84 -0.75 4.34 4.59 1a4lD1 ARG 1649 HB2 0.15 -0.06 0.02 -0.04 1.90 1.97 1a4lD1 ARG 1649 HB3 0.14 0.20 0.16 -0.04 1.80 2.26 1a4lD1 ARG 1649 HG2 0.32 -0.10 -0.41 -0.04 1.67 1.43 1a4lD1 ARG 1649 HG3 0.26 -0.03 -0.09 -0.04 1.67 1.77 1a4lD1 ARG 1649 HD2 0.13 0.00 0.03 -0.04 3.22 3.34 1a4lD1 ARG 1649 HD3 0.12 -0.03 0.32 -0.04 3.22 3.59 1a4lD1 SER 1650 H 0.08 0.59 0.02 -0.55 8.46 8.60 1a4lD1 SER 1650 HA 0.04 0.25 1.10 -0.75 4.49 5.13 1a4lD1 SER 1650 HB2 0.17 -0.01 0.00 -0.04 3.95 4.07 1a4lD1 SER 1650 HB3 0.12 -0.02 -0.10 -0.04 3.93 3.88 1a4lD1 ILE 1651 H 0.01 0.58 0.32 -0.55 8.25 8.61 1a4lD1 ILE 1651 HA 0.01 0.23 0.81 -0.75 4.18 4.47 1a4lD1 ILE 1651 HB -0.02 -0.13 -0.16 -0.04 1.89 1.54 1a4lD1 ILE 1651 HG12 0.16 0.06 -0.19 -0.04 1.49 1.48 1a4lD1 ILE 1651 HG13 0.07 -0.05 -0.63 -0.04 1.21 0.56 1a4lD1 ILE 1651 HG23 0.04 -0.02 -0.49 -0.04 0.93 0.42 1a4lD1 ILE 1651 HD13 0.13 0.01 -0.22 -0.04 0.88 0.75 1a4lD1 LEU 1652 H -0.09 0.59 0.31 -0.55 8.37 8.63 1a4lD1 LEU 1652 HA -0.40 0.26 1.08 -0.75 4.35 4.54 1a4lD1 LEU 1652 HB2 -0.10 0.06 0.19 -0.04 1.64 1.75 1a4lD1 LEU 1652 HB3 -0.17 -0.04 0.08 -0.04 1.64 1.46 1a4lD1 LEU 1652 HG -0.12 0.06 -0.08 -0.04 1.64 1.46 1a4lD1 LEU 1652 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.77 1a4lD1 LEU 1652 HD23 -0.49 -0.00 -0.14 -0.04 0.89 0.21 1a4lD1 CYS 1653 H -0.16 0.52 0.15 -0.55 8.50 8.46 1a4lD1 CYS 1653 HA 0.02 0.15 0.58 -0.75 4.58 4.59 1a4lD1 CYS 1653 HB2 0.04 -0.10 -0.26 -0.04 2.97 2.60 1a4lD1 CYS 1653 HB3 0.06 0.01 -0.29 -0.04 2.97 2.70 1a4lD1 CYS 1654 H 0.08 0.72 0.29 -0.55 8.50 9.03 1a4lD1 CYS 1654 HA 0.16 0.05 0.66 -0.75 4.58 4.70 1a4lD1 CYS 1654 HB2 0.13 0.14 0.38 -0.04 2.97 3.58 1a4lD1 CYS 1654 HB3 0.17 -0.02 0.01 -0.04 2.97 3.09 1a4lD1 MET 1655 H 0.17 0.19 0.12 -0.55 8.47 8.40 1a4lD1 MET 1655 HA 0.04 0.19 0.77 -0.75 4.52 4.77 1a4lD1 MET 1655 HB2 -0.15 0.03 0.14 -0.04 2.15 2.13 1a4lD1 MET 1655 HB3 -0.09 -0.07 0.03 -0.04 2.03 1.86 1a4lD1 MET 1655 HG2 0.25 0.03 -0.12 -0.04 2.63 2.75 1a4lD1 MET 1655 HG3 0.30 0.06 -0.02 -0.04 2.56 2.85 1a4lD1 MET 1655 HE3 0.10 0.02 -0.35 -0.04 2.10 1.83 1a4lD1 ARG 1656 H 0.01 0.70 0.35 -0.55 8.46 8.97 1a4lD1 ARG 1656 HA -0.01 0.12 0.28 -0.75 4.34 3.97 1a4lD1 ARG 1656 HB2 0.05 -0.20 0.06 -0.04 1.90 1.76 1a4lD1 ARG 1656 HB3 0.02 0.06 -0.07 -0.04 1.80 1.77 1a4lD1 ARG 1656 HG2 -0.18 0.04 -0.14 -0.04 1.67 1.35 1a4lD1 ARG 1656 HG3 -0.09 0.15 -0.21 -0.04 1.67 1.49 1a4lD1 ARG 1656 HD2 -0.02 -0.13 -0.84 -0.04 3.22 2.19 1a4lD1 ARG 1656 HD3 -0.07 0.03 -0.22 -0.04 3.22 2.93 1a4lD1 HIS 1657 H 0.21 -0.02 -0.10 -0.55 8.41 7.95 1a4lD1 HIS 1657 HA 0.13 0.15 0.50 -0.75 4.63 4.66 1a4lD1 HIS 1657 HB2 -0.07 0.08 0.10 -0.04 3.26 3.33 1a4lD1 HIS 1657 HB3 -0.02 -0.08 0.11 -0.04 3.20 3.16 1a4lD1 HIS 1657 HD2 -0.06 -0.16 0.06 -0.04 6.97 6.77 1a4lD1 HIS 1657 HE1 -0.31 0.07 -0.06 -0.04 7.75 7.41 1a4lD1 GLN 1658 H -0.52 0.13 -0.46 -0.55 8.47 7.08 1a4lD1 GLN 1658 HA -0.55 0.30 1.11 -0.75 4.36 4.47 1a4lD1 GLN 1658 HB2 -1.14 -0.07 0.16 -0.04 2.15 1.05 1a4lD1 GLN 1658 HB3 -1.69 -0.10 0.16 -0.04 2.02 0.35 1a4lD1 GLN 1658 HG2 -1.30 -0.05 -0.22 -0.04 2.40 0.79 1a4lD1 GLN 1658 HG3 -2.09 0.04 -0.03 -0.04 2.39 0.27 1a4lD1 GLN 1658 HE21 -0.30 0.03 -0.01 -0.04 6.97 6.65 1a4lD1 GLN 1658 HE22 -0.21 -0.03 -0.09 -0.04 7.69 7.32 1a4lD1 PRO 1659 HA -0.31 0.07 0.41 -0.51 4.44 4.11 1a4lD1 PRO 1659 HB2 -0.28 0.04 0.02 -0.04 2.28 2.02 1a4lD1 PRO 1659 HB3 -0.46 -0.13 0.10 -0.04 2.02 1.48 1a4lD1 PRO 1659 HG2 -0.44 0.06 0.08 -0.04 2.03 1.68 1a4lD1 PRO 1659 HG3 -0.08 0.20 0.08 -0.04 2.03 2.18 1a4lD1 PRO 1659 HD2 -0.32 0.08 0.16 -0.04 3.68 3.56 1a4lD1 PRO 1659 HD3 -0.13 0.31 -0.60 -0.04 3.65 3.18 1a4lD1 SER 1660 H -0.29 0.19 -0.25 -0.55 8.46 7.56 1a4lD1 SER 1660 HA -0.06 0.09 0.40 -0.75 4.49 4.16 1a4lD1 SER 1660 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 1a4lD1 SER 1660 HB3 -0.14 0.04 0.09 -0.04 3.93 3.89 1a4lD1 TRP 1661 H -0.06 0.37 -0.45 -0.55 7.97 7.29 1a4lD1 TRP 1661 HA -0.22 0.15 0.70 -0.75 4.62 4.50 1a4lD1 TRP 1661 HB2 -0.26 0.18 0.18 -0.04 3.23 3.29 1a4lD1 TRP 1661 HB3 -0.70 -0.06 0.10 -0.04 3.23 2.53 1a4lD1 TRP 1661 HD1 -0.22 0.06 -0.28 -0.04 7.22 6.74 1a4lD1 TRP 1661 HE1 -0.12 -0.01 -0.05 -0.04 10.20 9.98 1a4lD1 TRP 1661 HE3 -0.22 -0.07 0.07 -0.04 7.59 7.33 1a4lD1 TRP 1661 HZ2 -0.09 0.31 -0.06 -0.04 7.44 7.56 1a4lD1 TRP 1661 HZ3 -0.08 -0.06 -0.04 -0.04 7.13 6.91 1a4lD1 TRP 1661 HH2 -0.12 0.08 -0.09 -0.04 7.19 7.02 1a4lD1 SER 1662 H 0.11 0.31 -0.09 -0.55 8.46 8.24 1a4lD1 SER 1662 HA 0.16 -0.00 0.40 -0.75 4.49 4.30 1a4lD1 SER 1662 HB2 0.12 0.11 -0.02 -0.04 3.95 4.11 1a4lD1 SER 1662 HB3 0.22 0.08 -0.03 -0.04 3.93 4.16 1a4lD1 LEU 1663 H 0.07 0.22 -0.07 -0.55 8.37 8.04 1a4lD1 LEU 1663 HA 0.04 0.10 0.45 -0.75 4.35 4.18 1a4lD1 LEU 1663 HB2 0.04 0.01 0.07 -0.04 1.64 1.73 1a4lD1 LEU 1663 HB3 0.03 0.04 0.05 -0.04 1.64 1.72 1a4lD1 LEU 1663 HG 0.04 -0.02 0.09 -0.04 1.64 1.71 1a4lD1 LEU 1663 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1a4lD1 LEU 1663 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.84 1a4lD1 GLU 1664 H 0.10 0.20 -0.39 -0.55 8.60 7.97 1a4lD1 GLU 1664 HA 0.05 0.08 0.51 -0.75 4.29 4.19 1a4lD1 GLU 1664 HB2 0.12 0.01 0.11 -0.04 2.09 2.30 1a4lD1 GLU 1664 HB3 0.24 0.11 0.12 -0.04 1.99 2.41 1a4lD1 GLU 1664 HG2 0.04 -0.05 -0.00 -0.04 2.34 2.28 1a4lD1 GLU 1664 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 1a4lD1 VAL 1665 H 0.13 0.38 -0.04 -0.55 8.24 8.16 1a4lD1 VAL 1665 HA 0.05 -0.03 0.37 -0.75 4.13 3.77 1a4lD1 VAL 1665 HB 0.05 0.15 0.09 -0.04 2.12 2.38 1a4lD1 VAL 1665 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 1a4lD1 VAL 1665 HG23 0.19 0.03 -0.06 -0.04 0.95 1.06 1a4lD1 LEU 1666 H 0.02 0.35 -0.35 -0.55 8.37 7.84 1a4lD1 LEU 1666 HA -0.06 0.07 0.37 -0.75 4.35 3.98 1a4lD1 LEU 1666 HB2 -0.03 -0.02 0.12 -0.04 1.64 1.67 1a4lD1 LEU 1666 HB3 -0.01 0.16 0.17 -0.04 1.64 1.92 1a4lD1 LEU 1666 HG -0.04 -0.00 -0.16 -0.04 1.64 1.40 1a4lD1 LEU 1666 HD13 -0.10 0.00 -0.08 -0.04 0.93 0.71 1a4lD1 LEU 1666 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.85 1a4lD1 GLU 1667 H 0.01 0.34 -0.07 -0.55 8.60 8.33 1a4lD1 GLU 1667 HA -0.01 0.06 0.34 -0.75 4.29 3.93 1a4lD1 GLU 1667 HB2 0.01 0.07 0.14 -0.04 2.09 2.26 1a4lD1 GLU 1667 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 1a4lD1 GLU 1667 HG2 0.01 0.19 0.14 -0.04 2.34 2.64 1a4lD1 GLU 1667 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1a4lD1 LEU 1668 H 0.02 0.37 -0.44 -0.55 8.37 7.77 1a4lD1 LEU 1668 HA 0.11 0.02 0.52 -0.75 4.35 4.24 1a4lD1 LEU 1668 HB2 0.00 0.14 0.14 -0.04 1.64 1.88 1a4lD1 LEU 1668 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.58 1a4lD1 LEU 1668 HG -0.05 -0.05 -0.06 -0.04 1.64 1.43 1a4lD1 LEU 1668 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.96 1a4lD1 LEU 1668 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1a4lD1 CYS 1669 H 0.00 0.47 -0.10 -0.55 8.50 8.32 1a4lD1 CYS 1669 HA 0.03 -0.04 0.27 -0.75 4.58 4.09 1a4lD1 CYS 1669 HB2 -0.04 0.20 0.16 -0.04 2.97 3.25 1a4lD1 CYS 1669 HB3 -0.04 -0.01 -0.11 -0.04 2.97 2.77 1a4lD1 LYS 1670 H -0.01 0.42 -0.22 -0.55 8.42 8.06 1a4lD1 LYS 1670 HA -0.03 0.12 0.44 -0.75 4.32 4.10 1a4lD1 LYS 1670 HB2 -0.03 -0.00 0.15 -0.04 1.87 1.94 1a4lD1 LYS 1670 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.69 1a4lD1 LYS 1670 HG2 -0.04 0.08 -0.03 -0.04 1.46 1.42 1a4lD1 LYS 1670 HG3 -0.04 0.13 -0.08 -0.04 1.46 1.43 1a4lD1 LYS 1670 HD2 -0.03 -0.10 -0.06 -0.04 1.69 1.46 1a4lD1 LYS 1670 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.59 1a4lD1 LYS 1670 HE2 -0.04 0.11 -0.07 -0.04 2.99 2.96 1a4lD1 LYS 1670 HE3 -0.03 -0.07 -0.16 -0.04 2.99 2.69 1a4lD1 LYS 1671 H -0.05 0.57 -0.00 -0.55 8.42 8.38 1a4lD1 LYS 1671 HA -0.15 0.01 0.40 -0.75 4.32 3.83 1a4lD1 LYS 1671 HB2 -0.14 0.01 0.19 -0.04 1.87 1.89 1a4lD1 LYS 1671 HB3 -0.24 -0.00 0.19 -0.04 1.79 1.69 1a4lD1 LYS 1671 HG2 -0.72 0.03 -0.11 -0.04 1.46 0.62 1a4lD1 LYS 1671 HG3 -0.25 -0.02 0.08 -0.04 1.46 1.22 1a4lD1 LYS 1671 HD2 -0.15 -0.03 0.02 -0.04 1.69 1.49 1a4lD1 LYS 1671 HD3 -0.30 -0.04 0.00 -0.04 1.68 1.31 1a4lD1 LYS 1671 HE2 -0.42 0.02 -0.02 -0.04 2.99 2.53 1a4lD1 LYS 1671 HE3 -0.17 0.01 0.01 -0.04 2.99 2.79 1a4lD1 TYR 1672 H 0.05 0.52 -0.33 -0.55 8.29 7.99 1a4lD1 TYR 1672 HA 0.01 0.15 0.78 -0.75 4.56 4.74 1a4lD1 TYR 1672 HB2 -0.00 0.12 0.07 -0.04 3.06 3.20 1a4lD1 TYR 1672 HB3 0.02 -0.03 0.19 -0.04 2.98 3.12 1a4lD1 TYR 1672 HD2 -0.00 0.11 0.06 -0.04 7.15 7.28 1a4lD1 TYR 1672 HE2 -0.01 -0.05 0.01 -0.04 6.85 6.76 1a4lD1 ASN 1673 H 0.01 0.41 -0.46 -0.55 8.53 7.94 1a4lD1 ASN 1673 HA 0.05 0.15 0.50 -0.75 4.76 4.69 1a4lD1 ASN 1673 HB2 -0.01 0.17 0.28 -0.04 2.88 3.28 1a4lD1 ASN 1673 HB3 0.00 -0.10 0.17 -0.04 2.79 2.82 1a4lD1 ASN 1673 HD21 -0.04 0.06 0.06 -0.04 7.03 7.06 1a4lD1 ASN 1673 HD22 -0.03 -0.01 0.07 -0.04 7.74 7.72 1a4lD1 GLN 1674 H 0.07 0.77 0.30 -0.55 8.47 9.07 1a4lD1 GLN 1674 HA 0.09 0.01 0.18 -0.75 4.36 3.88 1a4lD1 GLN 1674 HB2 0.05 0.17 -0.18 -0.04 2.15 2.15 1a4lD1 GLN 1674 HB3 0.06 -0.09 0.14 -0.04 2.02 2.08 1a4lD1 GLN 1674 HG2 0.06 0.05 -0.04 -0.04 2.40 2.43 1a4lD1 GLN 1674 HG3 0.06 -0.06 0.01 -0.04 2.39 2.35 1a4lD1 GLN 1674 HE21 0.16 0.17 0.11 -0.04 6.97 7.36 1a4lD1 GLN 1674 HE22 0.15 0.04 0.10 -0.04 7.69 7.94 1a4lD1 LYS 1675 H 0.10 0.50 -1.13 -0.55 8.42 7.34 1a4lD1 LYS 1675 HA 0.09 0.04 0.51 -0.75 4.32 4.20 1a4lD1 LYS 1675 HB2 0.10 0.14 -0.01 -0.04 1.87 2.06 1a4lD1 LYS 1675 HB3 0.24 -0.03 0.19 -0.04 1.79 2.15 1a4lD1 LYS 1675 HG2 0.17 -0.08 0.08 -0.04 1.46 1.60 1a4lD1 LYS 1675 HG3 0.10 -0.00 0.06 -0.04 1.46 1.58 1a4lD1 LYS 1675 HD2 0.06 0.06 0.05 -0.04 1.69 1.81 1a4lD1 LYS 1675 HD3 0.19 0.01 0.06 -0.04 1.68 1.90 1a4lD1 LYS 1675 HE2 0.08 -0.01 0.02 -0.04 2.99 3.04 1a4lD1 LYS 1675 HE3 0.07 -0.01 0.02 -0.04 2.99 3.03 1a4lD1 THR 1676 H 0.09 0.78 -0.86 -0.55 8.28 7.73 1a4lD1 THR 1676 HA 0.09 0.11 0.35 -0.75 4.39 4.19 1a4lD1 THR 1676 HB 0.07 -0.12 0.08 -0.04 4.32 4.30 1a4lD1 THR 1676 HG23 0.06 0.02 -0.12 -0.04 1.22 1.14 1a4lD1 VAL 1677 H 0.09 0.46 -0.53 -0.55 8.24 7.72 1a4lD1 VAL 1677 HA 0.06 0.02 0.40 -0.75 4.13 3.86 1a4lD1 VAL 1677 HB 0.10 0.22 -0.05 -0.04 2.12 2.35 1a4lD1 VAL 1677 HG13 0.01 -0.04 -0.19 -0.04 0.97 0.71 1a4lD1 VAL 1677 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1a4lD1 VAL 1678 H 0.09 0.68 0.46 -0.55 8.24 8.93 1a4lD1 VAL 1678 HA 0.12 0.16 1.04 -0.75 4.13 4.69 1a4lD1 VAL 1678 HB 0.24 0.13 0.10 -0.04 2.12 2.56 1a4lD1 VAL 1678 HG13 0.17 0.02 -0.10 -0.04 0.97 1.02 1a4lD1 VAL 1678 HG23 0.22 0.03 -0.05 -0.04 0.95 1.11 1a4lD1 ALA 1679 H 0.04 0.17 0.30 -0.55 8.40 8.37 1a4lD1 ALA 1679 HA -0.11 0.18 0.55 -0.75 4.34 4.20 1a4lD1 ALA 1679 HB3 -0.23 0.03 -0.19 -0.04 1.41 0.98 1a4lD1 MET 1680 H -0.14 0.72 0.31 -0.55 8.47 8.81 1a4lD1 MET 1680 HA -0.07 0.13 0.94 -0.75 4.52 4.77 1a4lD1 MET 1680 HB2 -0.16 -0.00 -0.01 -0.04 2.15 1.94 1a4lD1 MET 1680 HB3 -0.31 0.10 0.08 -0.04 2.03 1.87 1a4lD1 MET 1680 HG2 -0.19 0.03 -0.04 -0.04 2.63 2.39 1a4lD1 MET 1680 HG3 -0.11 -0.02 0.04 -0.04 2.56 2.42 1a4lD1 MET 1680 HE3 -0.09 0.02 -0.15 -0.04 2.10 1.84 1a4lD1 ASP 1681 H 0.01 0.54 0.32 -0.55 8.40 8.72 1a4lD1 ASP 1681 HA 0.22 0.52 0.81 -0.75 4.63 5.42 1a4lD1 ASP 1681 HB2 0.11 0.09 -0.37 -0.04 2.71 2.51 1a4lD1 ASP 1681 HB3 0.06 -0.09 -0.32 -0.04 2.70 2.31 1a4lD1 LEU 1682 H 0.25 0.23 0.20 -0.55 8.37 8.50 1a4lD1 LEU 1682 HA 0.04 0.24 0.91 -0.75 4.35 4.79 1a4lD1 LEU 1682 HB2 0.08 0.11 0.05 -0.04 1.64 1.83 1a4lD1 LEU 1682 HB3 0.02 -0.08 0.26 -0.04 1.64 1.79 1a4lD1 LEU 1682 HG -0.17 -0.06 -0.13 -0.04 1.64 1.24 1a4lD1 LEU 1682 HD13 -0.60 0.05 -0.13 -0.04 0.93 0.21 1a4lD1 LEU 1682 HD23 -0.29 0.02 -0.03 -0.04 0.89 0.55 1a4lD1 ALA 1683 H -0.03 0.75 0.29 -0.55 8.40 8.86 1a4lD1 ALA 1683 HA -0.49 0.16 0.74 -0.75 4.34 4.00 1a4lD1 ALA 1683 HB3 -0.13 -0.01 -0.05 -0.04 1.41 1.18 1a4lD1 GLY 1684 H -0.09 0.19 0.15 -0.55 8.43 8.14 1a4lD1 GLY 1684 HA2 0.03 0.10 0.33 -0.51 4.01 3.96 1a4lD1 GLY 1684 HA3 0.05 0.06 0.99 -0.51 4.01 4.60 1a4lD1 ASP 1685 H 0.05 0.15 0.13 -0.55 8.40 8.18 1a4lD1 ASP 1685 HA 0.04 0.06 0.51 -0.75 4.63 4.49 1a4lD1 ASP 1685 HB2 0.00 0.08 0.11 -0.04 2.71 2.86 1a4lD1 ASP 1685 HB3 0.02 0.05 0.17 -0.04 2.70 2.89 1a4lD1 GLU 1686 H 0.03 0.22 0.22 -0.55 8.60 8.52 1a4lD1 GLU 1686 HA -0.02 0.17 0.35 -0.75 4.29 4.04 1a4lD1 GLU 1686 HB2 0.03 0.10 0.07 -0.04 2.09 2.25 1a4lD1 GLU 1686 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 1a4lD1 GLU 1686 HG2 -0.02 0.03 0.10 -0.04 2.34 2.41 1a4lD1 GLU 1686 HG3 0.01 0.18 0.01 -0.04 2.34 2.50 1a4lD1 THR 1687 H -0.00 0.00 -0.40 -0.55 8.28 7.33 1a4lD1 THR 1687 HA -0.02 0.14 0.49 -0.75 4.39 4.24 1a4lD1 THR 1687 HB -0.01 0.09 0.11 -0.04 4.32 4.46 1a4lD1 THR 1687 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.14 1a4lD1 ILE 1688 H -0.01 0.26 -0.51 -0.55 8.25 7.44 1a4lD1 ILE 1688 HA 0.02 0.09 0.44 -0.75 4.18 3.97 1a4lD1 ILE 1688 HB -0.01 -0.00 0.11 -0.04 1.89 1.95 1a4lD1 ILE 1688 HG12 0.03 0.05 -0.02 -0.04 1.49 1.51 1a4lD1 ILE 1688 HG13 0.02 -0.08 0.03 -0.04 1.21 1.15 1a4lD1 ILE 1688 HG23 0.15 0.04 -0.11 -0.04 0.93 0.98 1a4lD1 ILE 1688 HD13 0.10 -0.01 -0.01 -0.04 0.88 0.92 1a4lD1 GLU 1689 H 0.00 0.32 0.25 -0.55 8.60 8.62 1a4lD1 GLU 1689 HA -0.03 -0.09 0.34 -0.75 4.29 3.76 1a4lD1 GLU 1689 HB2 0.02 0.01 0.16 -0.04 2.09 2.23 1a4lD1 GLU 1689 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 1a4lD1 GLU 1689 HG2 -0.01 0.07 0.12 -0.04 2.34 2.48 1a4lD1 GLU 1689 HG3 0.00 0.03 0.06 -0.04 2.34 2.40 1a4lD1 GLY 1690 H -0.07 0.05 0.16 -0.55 8.43 8.03 1a4lD1 GLY 1690 HA2 -0.09 -0.05 0.33 -0.51 4.01 3.70 1a4lD1 GLY 1690 HA3 -0.04 0.15 0.37 -0.51 4.01 3.97 1a4lD1 SER 1691 H -0.29 0.39 -0.08 -0.55 8.46 7.93 1a4lD1 SER 1691 HA -2.35 0.14 0.40 -0.75 4.49 1.92 1a4lD1 SER 1691 HB2 -0.30 -0.04 0.03 -0.04 3.95 3.59 1a4lD1 SER 1691 HB3 -0.40 0.04 0.02 -0.04 3.93 3.55 1a4lD1 SER 1692 H -0.22 0.03 -0.20 -0.55 8.46 7.52 1a4lD1 SER 1692 HA -0.14 0.11 0.40 -0.75 4.49 4.11 1a4lD1 SER 1692 HB2 -0.08 0.04 -0.08 -0.04 3.95 3.79 1a4lD1 SER 1692 HB3 -0.11 0.06 0.02 -0.04 3.93 3.86 1a4lD1 LEU 1693 H -0.16 0.13 -0.43 -0.55 8.37 7.37 1a4lD1 LEU 1693 HA 0.01 0.18 0.53 -0.75 4.35 4.32 1a4lD1 LEU 1693 HB2 -0.03 -0.04 0.06 -0.04 1.64 1.59 1a4lD1 LEU 1693 HB3 0.04 0.03 0.11 -0.04 1.64 1.78 1a4lD1 LEU 1693 HG 0.01 0.06 0.00 -0.04 1.64 1.68 1a4lD1 LEU 1693 HD13 -0.02 0.00 -0.20 -0.04 0.93 0.67 1a4lD1 LEU 1693 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1a4lD1 PHE 1694 H -0.01 0.30 -0.53 -0.55 8.34 7.56 1a4lD1 PHE 1694 HA -0.04 0.13 0.49 -0.75 4.62 4.44 1a4lD1 PHE 1694 HB2 -0.17 0.06 0.18 -0.04 3.15 3.18 1a4lD1 PHE 1694 HB3 -0.25 -0.15 0.05 -0.04 3.06 2.67 1a4lD1 PHE 1694 HD2 -0.05 0.05 0.03 -0.04 7.28 7.26 1a4lD1 PHE 1694 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 1a4lD1 PHE 1694 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.17 1a4lD1 PRO 1695 HA 0.05 0.09 0.31 -0.51 4.44 4.38 1a4lD1 PRO 1695 HB2 -0.03 -0.07 0.09 -0.04 2.28 2.24 1a4lD1 PRO 1695 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 1a4lD1 PRO 1695 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 1a4lD1 PRO 1695 HG3 0.03 0.11 0.13 -0.04 2.03 2.26 1a4lD1 PRO 1695 HD2 -0.02 0.03 0.21 -0.04 3.68 3.87 1a4lD1 PRO 1695 HD3 0.11 0.29 0.34 -0.04 3.65 4.35 1a4lD1 GLY 1696 H -0.07 0.09 -0.21 -0.55 8.43 7.71 1a4lD1 GLY 1696 HA2 -0.01 0.04 0.35 -0.51 4.01 3.89 1a4lD1 GLY 1696 HA3 -0.09 0.07 0.30 -0.51 4.01 3.77 1a4lD1 HIS 1697 H -0.14 0.19 -0.15 -0.55 8.41 7.77 1a4lD1 HIS 1697 HA 0.18 -0.06 0.38 -0.75 4.63 4.38 1a4lD1 HIS 1697 HB2 0.06 0.21 0.17 -0.04 3.26 3.66 1a4lD1 HIS 1697 HB3 0.04 -0.01 0.06 -0.04 3.20 3.25 1a4lD1 HIS 1697 HD2 -0.05 0.51 0.21 -0.04 6.97 7.60 1a4lD1 HIS 1697 HE1 0.02 0.27 -0.31 -0.04 7.75 7.68 1a4lD1 VAL 1698 H 0.14 0.46 -0.14 -0.55 8.24 8.15 1a4lD1 VAL 1698 HA 0.09 0.03 0.20 -0.75 4.13 3.69 1a4lD1 VAL 1698 HB 0.07 0.01 -0.01 -0.04 2.12 2.14 1a4lD1 VAL 1698 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 1a4lD1 VAL 1698 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 1a4lD1 GLU 1699 H 0.09 0.65 -0.24 -0.55 8.60 8.55 1a4lD1 GLU 1699 HA 0.06 0.07 0.50 -0.75 4.29 4.16 1a4lD1 GLU 1699 HB2 0.05 0.06 0.11 -0.04 2.09 2.27 1a4lD1 GLU 1699 HB3 0.04 -0.04 -0.05 -0.04 1.99 1.89 1a4lD1 GLU 1699 HG2 0.03 0.00 -0.01 -0.04 2.34 2.32 1a4lD1 GLU 1699 HG3 0.03 0.07 -0.01 -0.04 2.34 2.39 1a4lD1 ALA 1700 H 0.12 0.54 0.06 -0.55 8.40 8.57 1a4lD1 ALA 1700 HA 0.03 -0.00 0.43 -0.75 4.34 4.04 1a4lD1 ALA 1700 HB3 0.08 -0.02 -0.02 -0.04 1.41 1.42 1a4lD1 TYR 1701 H 0.33 0.58 -0.10 -0.55 8.29 8.55 1a4lD1 TYR 1701 HA 0.01 0.00 0.34 -0.75 4.56 4.17 1a4lD1 TYR 1701 HB2 0.04 0.06 0.06 -0.04 3.06 3.18 1a4lD1 TYR 1701 HB3 0.02 0.27 0.04 -0.04 2.98 3.27 1a4lD1 TYR 1701 HD2 0.04 0.23 -0.01 -0.04 7.15 7.38 1a4lD1 TYR 1701 HE2 0.02 -0.06 -0.10 -0.04 6.85 6.68 1a4lD1 GLU 1702 H 0.13 0.40 -0.18 -0.55 8.60 8.40 1a4lD1 GLU 1702 HA 0.06 0.06 0.43 -0.75 4.29 4.09 1a4lD1 GLU 1702 HB2 0.05 0.06 0.21 -0.04 2.09 2.37 1a4lD1 GLU 1702 HB3 0.04 -0.08 0.09 -0.04 1.99 1.99 1a4lD1 GLU 1702 HG2 0.05 0.01 0.07 -0.04 2.34 2.43 1a4lD1 GLU 1702 HG3 0.08 0.35 0.18 -0.04 2.34 2.90 1a4lD1 GLY 1703 H 0.03 0.48 -0.38 -0.55 8.43 8.01 1a4lD1 GLY 1703 HA2 -0.00 -0.02 0.46 -0.51 4.01 3.94 1a4lD1 GLY 1703 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 1a4lD1 ALA 1704 H -0.04 0.41 -0.08 -0.55 8.40 8.14 1a4lD1 ALA 1704 HA -0.10 -0.06 0.41 -0.75 4.34 3.83 1a4lD1 ALA 1704 HB3 -0.16 0.08 0.10 -0.04 1.41 1.39 1a4lD1 VAL 1705 H 0.00 0.58 -0.04 -0.55 8.24 8.22 1a4lD1 VAL 1705 HA -0.03 0.04 0.31 -0.75 4.13 3.71 1a4lD1 VAL 1705 HB 0.02 0.07 0.19 -0.04 2.12 2.35 1a4lD1 VAL 1705 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 1a4lD1 VAL 1705 HG23 0.05 0.06 0.05 -0.04 0.95 1.07 1a4lD1 LYS 1706 H -0.01 0.61 -0.04 -0.55 8.42 8.43 1a4lD1 LYS 1706 HA -0.01 -0.02 0.40 -0.75 4.32 3.93 1a4lD1 LYS 1706 HB2 -0.00 0.00 0.16 -0.04 1.87 1.99 1a4lD1 LYS 1706 HB3 -0.01 0.03 0.17 -0.04 1.79 1.94 1a4lD1 LYS 1706 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.30 1a4lD1 LYS 1706 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.45 1a4lD1 LYS 1706 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.58 1a4lD1 LYS 1706 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1a4lD1 LYS 1706 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.85 1a4lD1 LYS 1706 HE3 -0.00 0.06 0.01 -0.04 2.99 3.01 1a4lD1 ASN 1707 H -0.04 0.51 -0.42 -0.55 8.53 8.03 1a4lD1 ASN 1707 HA -0.04 0.11 0.82 -0.75 4.76 4.89 1a4lD1 ASN 1707 HB2 -0.05 0.13 0.07 -0.04 2.88 2.99 1a4lD1 ASN 1707 HB3 -0.05 -0.08 0.14 -0.04 2.79 2.76 1a4lD1 ASN 1707 HD21 -0.02 -0.08 -0.03 -0.04 7.03 6.85 1a4lD1 ASN 1707 HD22 -0.03 0.00 0.01 -0.04 7.74 7.69 1a4lD1 GLY 1708 H -0.06 0.43 -0.21 -0.55 8.43 8.04 1a4lD1 GLY 1708 HA2 -0.13 0.02 0.30 -0.51 4.01 3.69 1a4lD1 GLY 1708 HA3 -0.11 -0.06 0.35 -0.51 4.01 3.67 1a4lD1 ILE 1709 H -0.13 0.66 -0.01 -0.55 8.25 8.23 1a4lD1 ILE 1709 HA -0.18 0.12 0.72 -0.75 4.18 4.08 1a4lD1 ILE 1709 HB -0.13 -0.12 0.13 -0.04 1.89 1.72 1a4lD1 ILE 1709 HG12 -0.09 0.09 -0.20 -0.04 1.49 1.26 1a4lD1 ILE 1709 HG13 -0.08 -0.12 -0.09 -0.04 1.21 0.88 1a4lD1 ILE 1709 HG23 -0.12 0.01 -0.10 -0.04 0.93 0.68 1a4lD1 ILE 1709 HD13 -0.07 0.02 -0.19 -0.04 0.88 0.60 1a4lD1 HIS 1710 H -0.27 0.25 0.18 -0.55 8.41 8.02 1a4lD1 HIS 1710 HA -0.31 0.10 0.52 -0.75 4.63 4.18 1a4lD1 HIS 1710 HB2 -0.68 0.26 0.35 -0.04 3.26 3.16 1a4lD1 HIS 1710 HB3 -1.98 -0.08 0.05 -0.04 3.20 1.15 1a4lD1 HIS 1710 HD2 -0.08 0.22 0.24 -0.04 6.97 7.32 1a4lD1 HIS 1710 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.73 1a4lD1 ARG 1711 H -0.19 0.20 0.23 -0.55 8.46 8.14 1a4lD1 ARG 1711 HA -0.05 0.21 1.16 -0.75 4.34 4.90 1a4lD1 ARG 1711 HB2 0.09 0.07 0.17 -0.04 1.90 2.20 1a4lD1 ARG 1711 HB3 0.28 -0.06 -0.10 -0.04 1.80 1.87 1a4lD1 ARG 1711 HG2 0.04 -0.10 -0.06 -0.04 1.67 1.51 1a4lD1 ARG 1711 HG3 -0.11 0.07 -0.46 -0.04 1.67 1.14 1a4lD1 ARG 1711 HD2 0.12 0.32 0.03 -0.04 3.22 3.65 1a4lD1 ARG 1711 HD3 0.09 0.01 0.03 -0.04 3.22 3.31 1a4lD1 THR 1712 H 0.19 0.62 0.39 -0.55 8.28 8.93 1a4lD1 THR 1712 HA 0.23 0.25 0.78 -0.75 4.39 4.90 1a4lD1 THR 1712 HB 0.47 0.10 -0.18 -0.04 4.32 4.67 1a4lD1 THR 1712 HG23 0.21 0.01 -0.18 -0.04 1.22 1.22 1a4lD1 VAL 1713 H 0.16 0.35 0.22 -0.55 8.24 8.42 1a4lD1 VAL 1713 HA 0.24 -0.08 0.74 -0.75 4.13 4.27 1a4lD1 VAL 1713 HB 0.05 0.03 -0.02 -0.04 2.12 2.14 1a4lD1 VAL 1713 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 1a4lD1 VAL 1713 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.74 1a4lD1 HIS 1714 H 0.43 0.52 0.32 -0.55 8.41 9.14 1a4lD1 HIS 1714 HA 0.21 0.09 0.78 -0.75 4.63 4.96 1a4lD1 HIS 1714 HB2 0.14 0.02 0.18 -0.04 3.26 3.57 1a4lD1 HIS 1714 HB3 0.25 -0.09 0.04 -0.04 3.20 3.35 1a4lD1 HIS 1714 HD2 0.17 0.07 0.10 -0.04 6.97 7.26 1a4lD1 HIS 1714 HE1 0.51 -0.00 -0.08 -0.04 7.75 8.14 1a4lD1 ALA 1715 H 0.17 0.72 0.35 -0.55 8.40 9.09 1a4lD1 ALA 1715 HA 0.07 -0.02 0.46 -0.75 4.34 4.10 1a4lD1 ALA 1715 HB3 0.07 0.06 -0.27 -0.04 1.41 1.22 1a4lD1 GLY 1716 H 0.04 0.14 -0.02 -0.55 8.43 8.04 1a4lD1 GLY 1716 HA2 0.06 0.24 0.02 -0.51 4.01 3.81 1a4lD1 GLY 1716 HA3 0.10 0.05 0.10 -0.51 4.01 3.76 1a4lD1 GLU 1717 H 0.03 -0.04 -0.51 -0.55 8.60 7.54 1a4lD1 GLU 1717 HA 0.03 0.08 0.53 -0.75 4.29 4.17 1a4lD1 GLU 1717 HB2 -0.28 0.06 0.03 -0.04 2.09 1.86 1a4lD1 GLU 1717 HB3 -0.03 -0.17 0.08 -0.04 1.99 1.83 1a4lD1 GLU 1717 HG2 -0.10 0.05 -0.31 -0.04 2.34 1.93 1a4lD1 GLU 1717 HG3 -0.32 0.05 -0.10 -0.04 2.34 1.93 1a4lD1 VAL 1718 H -0.06 -0.16 0.05 -0.55 8.24 7.52 1a4lD1 VAL 1718 HA -0.15 0.35 0.76 -0.75 4.13 4.35 1a4lD1 VAL 1718 HB -0.04 -0.13 0.04 -0.04 2.12 1.94 1a4lD1 VAL 1718 HG13 -0.05 -0.04 -0.15 -0.04 0.97 0.69 1a4lD1 VAL 1718 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.84 1a4lD1 GLY 1719 H -0.10 -0.26 -0.02 -0.55 8.43 7.51 1a4lD1 GLY 1719 HA2 -0.11 0.19 0.33 -0.51 4.01 3.91 1a4lD1 GLY 1719 HA3 -0.07 -0.05 0.31 -0.51 4.01 3.69 1a4lD1 SER 1720 H -0.04 0.06 0.14 -0.55 8.46 8.07 1a4lD1 SER 1720 HA 0.02 0.33 0.56 -0.75 4.49 4.65 1a4lD1 SER 1720 HB2 0.02 0.13 0.18 -0.04 3.95 4.24 1a4lD1 SER 1720 HB3 -0.01 0.12 0.12 -0.04 3.93 4.12 1a4lD1 PRO 1721 HA 0.08 0.03 0.35 -0.51 4.44 4.39 1a4lD1 PRO 1721 HB2 0.07 0.03 0.08 -0.04 2.28 2.41 1a4lD1 PRO 1721 HB3 0.08 0.22 0.19 -0.04 2.02 2.46 1a4lD1 PRO 1721 HG2 0.04 -0.00 0.02 -0.04 2.03 2.05 1a4lD1 PRO 1721 HG3 0.05 0.11 -0.02 -0.04 2.03 2.13 1a4lD1 PRO 1721 HD2 0.05 0.09 0.23 -0.04 3.68 4.02 1a4lD1 PRO 1721 HD3 0.09 0.36 0.18 -0.04 3.65 4.24 1a4lD1 GLU 1722 H 0.03 0.12 -0.45 -0.55 8.60 7.74 1a4lD1 GLU 1722 HA 0.02 0.16 0.47 -0.75 4.29 4.19 1a4lD1 GLU 1722 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 1a4lD1 GLU 1722 HB3 0.00 -0.03 -0.00 -0.04 1.99 1.92 1a4lD1 GLU 1722 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 1a4lD1 GLU 1722 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1a4lD1 VAL 1723 H 0.01 0.35 -0.27 -0.55 8.24 7.79 1a4lD1 VAL 1723 HA -0.01 0.13 0.54 -0.75 4.13 4.03 1a4lD1 VAL 1723 HB 0.01 -0.07 0.06 -0.04 2.12 2.07 1a4lD1 VAL 1723 HG13 -0.02 0.02 0.06 -0.04 0.97 0.98 1a4lD1 VAL 1723 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.92 1a4lD1 VAL 1724 H 0.05 0.10 -0.35 -0.55 8.24 7.49 1a4lD1 VAL 1724 HA 0.07 0.05 0.30 -0.75 4.13 3.80 1a4lD1 VAL 1724 HB 0.09 0.19 0.12 -0.04 2.12 2.48 1a4lD1 VAL 1724 HG13 0.16 0.03 -0.15 -0.04 0.97 0.96 1a4lD1 VAL 1724 HG23 0.11 -0.01 -0.21 -0.04 0.95 0.80 1a4lD1 ARG 1725 H 0.05 0.51 -0.17 -0.55 8.46 8.29 1a4lD1 ARG 1725 HA 0.04 0.07 0.28 -0.75 4.34 3.98 1a4lD1 ARG 1725 HB2 0.04 0.04 0.12 -0.04 1.90 2.05 1a4lD1 ARG 1725 HB3 0.02 0.06 0.18 -0.04 1.80 2.03 1a4lD1 ARG 1725 HG2 0.02 0.02 -0.21 -0.04 1.67 1.45 1a4lD1 ARG 1725 HG3 0.03 0.01 -0.05 -0.04 1.67 1.62 1a4lD1 ARG 1725 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1a4lD1 ARG 1725 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 1a4lD1 GLU 1726 H 0.01 0.44 -0.18 -0.55 8.60 8.32 1a4lD1 GLU 1726 HA -0.01 0.04 0.30 -0.75 4.29 3.87 1a4lD1 GLU 1726 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 1a4lD1 GLU 1726 HB3 -0.04 -0.00 -0.06 -0.04 1.99 1.85 1a4lD1 GLU 1726 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1a4lD1 GLU 1726 HG3 -0.01 0.24 0.15 -0.04 2.34 2.68 1a4lD1 ALA 1727 H -0.01 0.40 -0.37 -0.55 8.40 7.88 1a4lD1 ALA 1727 HA -0.08 -0.03 0.32 -0.75 4.34 3.79 1a4lD1 ALA 1727 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1a4lD1 VAL 1728 H 0.02 0.50 -0.13 -0.55 8.24 8.08 1a4lD1 VAL 1728 HA 0.02 0.03 0.42 -0.75 4.13 3.84 1a4lD1 VAL 1728 HB 0.03 -0.02 0.09 -0.04 2.12 2.17 1a4lD1 VAL 1728 HG13 0.02 0.03 -0.16 -0.04 0.97 0.82 1a4lD1 VAL 1728 HG23 0.04 0.03 -0.09 -0.04 0.95 0.89 1a4lD1 ASP 1729 H 0.01 0.63 0.09 -0.55 8.40 8.59 1a4lD1 ASP 1729 HA 0.02 0.19 0.62 -0.75 4.63 4.70 1a4lD1 ASP 1729 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.65 1a4lD1 ASP 1729 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 1a4lD1 ILE 1730 H -0.01 0.47 -0.06 -0.55 8.25 8.11 1a4lD1 ILE 1730 HA 0.01 0.17 0.80 -0.75 4.18 4.41 1a4lD1 ILE 1730 HB -0.03 0.03 0.09 -0.04 1.89 1.94 1a4lD1 ILE 1730 HG12 -0.01 -0.06 0.02 -0.04 1.49 1.39 1a4lD1 ILE 1730 HG13 -0.01 -0.10 -0.03 -0.04 1.21 1.03 1a4lD1 ILE 1730 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1a4lD1 ILE 1730 HD13 0.01 0.02 -0.16 -0.04 0.88 0.71 1a4lD1 LEU 1731 H -0.06 0.35 0.10 -0.55 8.37 8.21 1a4lD1 LEU 1731 HA -0.03 0.06 0.41 -0.75 4.35 4.03 1a4lD1 LEU 1731 HB2 -0.21 0.07 0.16 -0.04 1.64 1.62 1a4lD1 LEU 1731 HB3 -0.48 -0.02 -0.06 -0.04 1.64 1.05 1a4lD1 LEU 1731 HG -1.09 -0.03 -0.06 -0.04 1.64 0.42 1a4lD1 LEU 1731 HD13 -0.11 0.03 -0.14 -0.04 0.93 0.67 1a4lD1 LEU 1731 HD23 -0.34 -0.04 -0.05 -0.04 0.89 0.42 1a4lD1 LYS 1732 H 0.01 0.05 -0.50 -0.55 8.42 7.42 1a4lD1 LYS 1732 HA 0.04 0.33 0.31 -0.75 4.32 4.24 1a4lD1 LYS 1732 HB2 0.08 0.12 0.08 -0.04 1.87 2.10 1a4lD1 LYS 1732 HB3 0.05 -0.04 0.10 -0.04 1.79 1.86 1a4lD1 LYS 1732 HG2 0.04 0.11 -0.53 -0.04 1.46 1.04 1a4lD1 LYS 1732 HG3 0.04 -0.08 -0.13 -0.04 1.46 1.26 1a4lD1 LYS 1732 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.58 1a4lD1 LYS 1732 HD3 0.03 0.17 -0.08 -0.04 1.68 1.76 1a4lD1 LYS 1732 HE2 0.02 0.09 -0.04 -0.04 2.99 3.02 1a4lD1 LYS 1732 HE3 0.02 -0.11 -0.02 -0.04 2.99 2.84 1a4lD1 THR 1733 H 0.04 0.19 -0.07 -0.55 8.28 7.90 1a4lD1 THR 1733 HA 0.14 0.10 0.39 -0.75 4.39 4.26 1a4lD1 THR 1733 HB 0.11 0.12 -0.09 -0.04 4.32 4.42 1a4lD1 THR 1733 HG23 0.12 -0.05 -0.36 -0.04 1.22 0.89 1a4lD1 GLU 1734 H 0.17 0.55 0.32 -0.55 8.60 9.09 1a4lD1 GLU 1734 HA 0.09 0.15 0.67 -0.75 4.29 4.45 1a4lD1 GLU 1734 HB2 0.39 0.03 0.16 -0.04 2.09 2.63 1a4lD1 GLU 1734 HB3 0.23 0.04 0.15 -0.04 1.99 2.36 1a4lD1 GLU 1734 HG2 0.11 0.07 -0.03 -0.04 2.34 2.44 1a4lD1 GLU 1734 HG3 0.11 -0.03 0.18 -0.04 2.34 2.55 1a4lD1 ARG 1735 H 0.17 0.19 0.20 -0.55 8.46 8.46 1a4lD1 ARG 1735 HA -0.01 0.21 0.71 -0.75 4.34 4.51 1a4lD1 ARG 1735 HB2 0.16 -0.19 -0.08 -0.04 1.90 1.75 1a4lD1 ARG 1735 HB3 0.11 0.04 -0.02 -0.04 1.80 1.89 1a4lD1 ARG 1735 HG2 -0.08 0.13 -0.06 -0.04 1.67 1.62 1a4lD1 ARG 1735 HG3 0.06 -0.00 -0.28 -0.04 1.67 1.40 1a4lD1 ARG 1735 HD2 -0.08 -0.16 -0.18 -0.04 3.22 2.76 1a4lD1 ARG 1735 HD3 -0.11 -0.07 -0.20 -0.04 3.22 2.80 1a4lD1 VAL 1736 H -0.07 0.71 0.21 -0.55 8.24 8.54 1a4lD1 VAL 1736 HA 0.07 0.16 0.94 -0.75 4.13 4.54 1a4lD1 VAL 1736 HB 0.07 0.03 -0.06 -0.04 2.12 2.12 1a4lD1 VAL 1736 HG13 0.15 -0.03 -0.24 -0.04 0.97 0.81 1a4lD1 VAL 1736 HG23 0.00 0.01 -0.25 -0.04 0.95 0.67 1a4lD1 GLY 1737 H 0.09 0.93 0.34 -0.55 8.43 9.24 1a4lD1 GLY 1737 HA2 -0.13 0.08 0.65 -0.51 4.01 4.09 1a4lD1 GLY 1737 HA3 -0.06 -0.06 0.28 -0.51 4.01 3.66 1a4lD1 HIS 1738 H -0.40 0.69 0.30 -0.55 8.41 8.46 1a4lD1 HIS 1738 HA -0.55 0.05 0.43 -0.75 4.63 3.81 1a4lD1 HIS 1738 HB2 -0.17 0.19 0.39 -0.04 3.26 3.63 1a4lD1 HIS 1738 HB3 -0.70 -0.07 0.08 -0.04 3.20 2.46 1a4lD1 HIS 1738 HD2 0.16 -0.05 -0.13 -0.04 6.97 6.91 1a4lD1 HIS 1738 HE1 0.13 0.00 -0.07 -0.04 7.75 7.77 1a4lD1 GLY 1739 H -0.02 0.55 0.19 -0.55 8.43 8.61 1a4lD1 GLY 1739 HA2 0.09 -0.03 0.14 -0.51 4.01 3.70 1a4lD1 GLY 1739 HA3 0.23 0.09 0.16 -0.51 4.01 3.98 1a4lD1 TYR 1740 H -0.52 0.08 -0.40 -0.55 8.29 6.90 1a4lD1 TYR 1740 HA -0.09 0.06 0.20 -0.75 4.56 3.98 1a4lD1 TYR 1740 HB2 -0.03 0.21 0.06 -0.04 3.06 3.26 1a4lD1 TYR 1740 HB3 -0.19 -0.09 0.05 -0.04 2.98 2.71 1a4lD1 TYR 1740 HD2 0.00 0.11 -0.02 -0.04 7.15 7.21 1a4lD1 TYR 1740 HE2 0.03 -0.05 -0.00 -0.04 6.85 6.79 1a4lD1 HIS 1741 H 0.31 0.55 -0.08 -0.55 8.41 8.65 1a4lD1 HIS 1741 HA 0.01 0.15 0.49 -0.75 4.63 4.53 1a4lD1 HIS 1741 HB2 0.03 -0.08 -0.06 -0.04 3.26 3.11 1a4lD1 HIS 1741 HB3 0.02 -0.15 0.09 -0.04 3.20 3.12 1a4lD1 HIS 1741 HD2 0.01 -0.11 -0.03 -0.04 6.97 6.80 1a4lD1 HIS 1741 HE1 0.08 0.38 0.21 -0.04 7.75 8.38 1a4lD1 THR 1742 H 0.06 0.49 -0.57 -0.55 8.28 7.72 1a4lD1 THR 1742 HA 0.10 -0.07 0.39 -0.75 4.39 4.05 1a4lD1 THR 1742 HB -0.03 0.09 -0.00 -0.04 4.32 4.34 1a4lD1 THR 1742 HG23 0.25 -0.01 -0.16 -0.04 1.22 1.26 1a4lD1 ILE 1743 H -0.16 0.35 -0.24 -0.55 8.25 7.65 1a4lD1 ILE 1743 HA -0.21 0.06 0.28 -0.75 4.18 3.56 1a4lD1 ILE 1743 HB -0.38 0.01 0.12 -0.04 1.89 1.59 1a4lD1 ILE 1743 HG12 -0.24 0.25 0.06 -0.04 1.49 1.52 1a4lD1 ILE 1743 HG13 -0.18 -0.00 -0.21 -0.04 1.21 0.78 1a4lD1 ILE 1743 HG23 -0.98 0.01 -0.02 -0.04 0.93 -0.10 1a4lD1 ILE 1743 HD13 -0.27 -0.01 0.03 -0.04 0.88 0.59 1a4lD1 GLU 1744 H -0.00 0.34 -0.82 -0.55 8.60 7.57 1a4lD1 GLU 1744 HA -0.01 0.18 0.79 -0.75 4.29 4.50 1a4lD1 GLU 1744 HB2 0.05 0.13 0.11 -0.04 2.09 2.34 1a4lD1 GLU 1744 HB3 0.03 -0.06 0.09 -0.04 1.99 2.02 1a4lD1 GLU 1744 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 1a4lD1 GLU 1744 HG3 -0.04 -0.02 -0.09 -0.04 2.34 2.15 1a4lD1 ASP 1745 H 0.05 0.48 -0.01 -0.55 8.40 8.37 1a4lD1 ASP 1745 HA 0.05 0.16 0.80 -0.75 4.63 4.88 1a4lD1 ASP 1745 HB2 0.05 -0.01 0.04 -0.04 2.71 2.75 1a4lD1 ASP 1745 HB3 0.08 0.06 0.29 -0.04 2.70 3.08 1a4lD1 GLU 1746 H 0.06 0.28 -0.07 -0.55 8.60 8.33 1a4lD1 GLU 1746 HA 0.16 0.08 0.28 -0.75 4.29 4.06 1a4lD1 GLU 1746 HB2 0.05 -0.05 0.11 -0.04 2.09 2.16 1a4lD1 GLU 1746 HB3 0.07 0.06 -0.04 -0.04 1.99 2.04 1a4lD1 GLU 1746 HG2 0.05 0.02 0.00 -0.04 2.34 2.38 1a4lD1 GLU 1746 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 1a4lD1 ALA 1747 H 0.06 0.10 -0.14 -0.55 8.40 7.87 1a4lD1 ALA 1747 HA 0.04 0.10 0.32 -0.75 4.34 4.04 1a4lD1 ALA 1747 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1a4lD1 LEU 1748 H 0.08 0.08 -0.25 -0.55 8.37 7.72 1a4lD1 LEU 1748 HA 0.07 0.06 0.35 -0.75 4.35 4.08 1a4lD1 LEU 1748 HB2 0.08 -0.08 0.10 -0.04 1.64 1.70 1a4lD1 LEU 1748 HB3 0.11 0.23 0.22 -0.04 1.64 2.16 1a4lD1 LEU 1748 HG 0.15 0.02 -0.18 -0.04 1.64 1.58 1a4lD1 LEU 1748 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.94 1a4lD1 LEU 1748 HD23 0.09 -0.03 0.05 -0.04 0.89 0.96 1a4lD1 TYR 1749 H 0.21 0.58 -0.05 -0.55 8.29 8.48 1a4lD1 TYR 1749 HA 0.08 -0.01 0.27 -0.75 4.56 4.15 1a4lD1 TYR 1749 HB2 0.05 0.04 -0.19 -0.04 3.06 2.91 1a4lD1 TYR 1749 HB3 0.04 0.06 0.08 -0.04 2.98 3.11 1a4lD1 TYR 1749 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.03 1a4lD1 TYR 1749 HE2 -0.13 0.03 -0.11 -0.04 6.85 6.60 1a4lD1 ASN 1750 H 0.03 0.72 0.01 -0.55 8.53 8.74 1a4lD1 ASN 1750 HA -0.31 0.05 0.41 -0.75 4.76 4.15 1a4lD1 ASN 1750 HB2 -0.02 0.05 0.04 -0.04 2.88 2.91 1a4lD1 ASN 1750 HB3 -0.07 0.01 0.05 -0.04 2.79 2.74 1a4lD1 ASN 1750 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.89 1a4lD1 ASN 1750 HD22 -0.18 0.04 0.01 -0.04 7.74 7.57 1a4lD1 ARG 1751 H 0.01 0.36 -0.44 -0.55 8.46 7.84 1a4lD1 ARG 1751 HA -0.01 0.08 0.57 -0.75 4.34 4.23 1a4lD1 ARG 1751 HB2 0.02 -0.02 0.08 -0.04 1.90 1.93 1a4lD1 ARG 1751 HB3 0.04 0.10 0.18 -0.04 1.80 2.08 1a4lD1 ARG 1751 HG2 0.02 0.03 -0.33 -0.04 1.67 1.35 1a4lD1 ARG 1751 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 1a4lD1 ARG 1751 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1a4lD1 ARG 1751 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.14 1a4lD1 LEU 1752 H 0.05 0.54 0.00 -0.55 8.37 8.42 1a4lD1 LEU 1752 HA 0.03 0.09 0.44 -0.75 4.35 4.15 1a4lD1 LEU 1752 HB2 0.20 0.15 0.14 -0.04 1.64 2.09 1a4lD1 LEU 1752 HB3 0.27 -0.01 -0.09 -0.04 1.64 1.78 1a4lD1 LEU 1752 HG 0.04 0.00 -0.08 -0.04 1.64 1.56 1a4lD1 LEU 1752 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 1a4lD1 LEU 1752 HD23 0.19 -0.02 -0.12 -0.04 0.89 0.89 1a4lD1 LEU 1753 H -0.08 0.59 -0.08 -0.55 8.37 8.25 1a4lD1 LEU 1753 HA -0.01 0.03 0.40 -0.75 4.35 4.01 1a4lD1 LEU 1753 HB2 -0.47 0.18 0.11 -0.04 1.64 1.41 1a4lD1 LEU 1753 HB3 -0.20 0.08 0.07 -0.04 1.64 1.55 1a4lD1 LEU 1753 HG -0.12 0.11 -0.05 -0.04 1.64 1.54 1a4lD1 LEU 1753 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.63 1a4lD1 LEU 1753 HD23 -0.46 -0.02 -0.07 -0.04 0.89 0.30 1a4lD1 LYS 1754 H -0.06 0.34 -0.38 -0.55 8.42 7.77 1a4lD1 LYS 1754 HA -0.03 -0.00 0.32 -0.75 4.32 3.85 1a4lD1 LYS 1754 HB2 -0.04 0.46 0.35 -0.04 1.87 2.60 1a4lD1 LYS 1754 HB3 -0.02 0.12 0.08 -0.04 1.79 1.93 1a4lD1 LYS 1754 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 1a4lD1 LYS 1754 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.42 1a4lD1 LYS 1754 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 1a4lD1 LYS 1754 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1a4lD1 LYS 1754 HE2 -0.01 0.17 0.02 -0.04 2.99 3.13 1a4lD1 LYS 1754 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1a4lD1 GLU 1755 H -0.01 0.14 -0.75 -0.55 8.60 7.43 1a4lD1 GLU 1755 HA -0.01 0.14 0.79 -0.75 4.29 4.46 1a4lD1 GLU 1755 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.12 1a4lD1 GLU 1755 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.05 1a4lD1 GLU 1755 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 1a4lD1 GLU 1755 HG3 -0.00 0.15 -0.05 -0.04 2.34 2.40 1a4lD1 ASN 1756 H -0.01 0.51 -0.31 -0.55 8.53 8.16 1a4lD1 ASN 1756 HA -0.01 0.00 0.34 -0.75 4.76 4.34 1a4lD1 ASN 1756 HB2 -0.00 -0.02 -0.11 -0.04 2.88 2.71 1a4lD1 ASN 1756 HB3 -0.00 0.14 -0.12 -0.04 2.79 2.77 1a4lD1 ASN 1756 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 1a4lD1 ASN 1756 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1a4lD1 MET 1757 H -0.07 0.41 -0.14 -0.55 8.47 8.12 1a4lD1 MET 1757 HA -0.13 0.15 0.49 -0.75 4.52 4.29 1a4lD1 MET 1757 HB2 -0.14 0.03 -0.01 -0.04 2.15 1.99 1a4lD1 MET 1757 HB3 -0.24 -0.04 -0.03 -0.04 2.03 1.68 1a4lD1 MET 1757 HG2 -0.42 -0.14 -0.20 -0.04 2.63 1.83 1a4lD1 MET 1757 HG3 -1.19 -0.05 -0.53 -0.04 2.56 0.76 1a4lD1 MET 1757 HE3 -0.04 0.05 -0.14 -0.04 2.10 1.93 1a4lD1 HIS 1758 H -0.10 0.29 0.24 -0.55 8.41 8.30 1a4lD1 HIS 1758 HA -0.16 0.58 0.90 -0.75 4.63 5.20 1a4lD1 HIS 1758 HB2 -0.10 0.12 0.05 -0.04 3.26 3.29 1a4lD1 HIS 1758 HB3 -0.12 -0.05 0.16 -0.04 3.20 3.15 1a4lD1 HIS 1758 HD2 -0.05 -0.18 -0.55 -0.04 6.97 6.15 1a4lD1 HIS 1758 HE1 -0.03 0.05 -0.50 -0.04 7.75 7.23 1a4lD1 PHE 1759 H -0.29 0.65 0.39 -0.55 8.34 8.54 1a4lD1 PHE 1759 HA -0.05 0.16 0.80 -0.75 4.62 4.77 1a4lD1 PHE 1759 HB2 -0.15 -0.07 0.04 -0.04 3.15 2.92 1a4lD1 PHE 1759 HB3 0.02 0.08 -0.13 -0.04 3.06 3.00 1a4lD1 PHE 1759 HD2 -0.24 0.01 -0.17 -0.04 7.28 6.84 1a4lD1 PHE 1759 HE2 -0.09 -0.03 -0.15 -0.04 7.38 7.07 1a4lD1 PHE 1759 HZ 0.02 -0.05 -0.17 -0.04 7.32 7.09 1a4lD1 GLU 1760 H 0.06 0.70 0.23 -0.55 8.60 9.05 1a4lD1 GLU 1760 HA 0.11 0.11 0.67 -0.75 4.29 4.42 1a4lD1 GLU 1760 HB2 -0.17 -0.21 0.24 -0.04 2.09 1.90 1a4lD1 GLU 1760 HB3 -0.06 -0.06 -0.07 -0.04 1.99 1.76 1a4lD1 GLU 1760 HG2 0.19 0.04 -0.22 -0.04 2.34 2.30 1a4lD1 GLU 1760 HG3 0.22 0.11 -0.25 -0.04 2.34 2.38 1a4lD1 VAL 1761 H 0.15 0.50 0.28 -0.55 8.24 8.62 1a4lD1 VAL 1761 HA 0.26 0.02 0.71 -0.75 4.13 4.35 1a4lD1 VAL 1761 HB 0.24 0.33 0.21 -0.04 2.12 2.86 1a4lD1 VAL 1761 HG13 -0.01 -0.05 -0.19 -0.04 0.97 0.68 1a4lD1 VAL 1761 HG23 0.32 0.03 -0.11 -0.04 0.95 1.16 1a4lD1 CYS 1762 H 0.42 0.17 0.06 -0.55 8.50 8.61 1a4lD1 CYS 1762 HA 0.09 0.36 0.91 -0.75 4.58 5.19 1a4lD1 CYS 1762 HB2 0.31 -0.07 0.12 -0.04 2.97 3.29 1a4lD1 CYS 1762 HB3 0.15 0.02 -0.11 -0.04 2.97 2.99 1a4lD1 PRO 1763 HA -0.16 0.07 0.43 -0.51 4.44 4.27 1a4lD1 PRO 1763 HB2 -0.07 -0.06 0.17 -0.04 2.28 2.27 1a4lD1 PRO 1763 HB3 -0.32 0.11 0.03 -0.04 2.02 1.80 1a4lD1 PRO 1763 HG2 -0.24 0.12 0.04 -0.04 2.03 1.91 1a4lD1 PRO 1763 HG3 -0.36 0.02 -0.02 -0.04 2.03 1.63 1a4lD1 PRO 1763 HD2 -0.00 0.18 0.24 -0.04 3.68 4.06 1a4lD1 PRO 1763 HD3 -0.02 0.22 -0.19 -0.04 3.65 3.61 1a4lD1 TRP 1764 H 0.21 0.15 0.01 -0.55 7.97 7.79 1a4lD1 TRP 1764 HA 0.01 0.14 0.37 -0.75 4.62 4.39 1a4lD1 TRP 1764 HB2 -0.02 0.00 -0.00 -0.04 3.23 3.17 1a4lD1 TRP 1764 HB3 -0.04 -0.04 0.03 -0.04 3.23 3.15 1a4lD1 TRP 1764 HD1 0.12 -0.08 -0.12 -0.04 7.22 7.10 1a4lD1 TRP 1764 HE1 0.20 0.56 0.07 -0.04 10.20 10.99 1a4lD1 TRP 1764 HE3 0.01 -0.07 0.02 -0.04 7.59 7.51 1a4lD1 TRP 1764 HZ2 0.18 0.15 0.03 -0.04 7.44 7.76 1a4lD1 TRP 1764 HZ3 -0.29 0.00 0.01 -0.04 7.13 6.81 1a4lD1 TRP 1764 HH2 0.12 0.06 0.02 -0.04 7.19 7.35 1a4lD1 SER 1765 H -0.06 0.08 -0.31 -0.55 8.46 7.63 1a4lD1 SER 1765 HA -1.65 0.10 0.34 -0.75 4.49 2.53 1a4lD1 SER 1765 HB2 -0.22 0.10 0.01 -0.04 3.95 3.80 1a4lD1 SER 1765 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.87 1a4lD1 SER 1766 H -0.06 0.54 -0.23 -0.55 8.46 8.16 1a4lD1 SER 1766 HA -0.06 -0.11 0.22 -0.75 4.49 3.79 1a4lD1 SER 1766 HB2 -0.24 -0.08 -0.01 -0.04 3.95 3.58 1a4lD1 SER 1766 HB3 -0.15 -0.02 0.10 -0.04 3.93 3.82 1a4lD1 TYR 1767 H -0.02 0.40 -0.54 -0.55 8.29 7.57 1a4lD1 TYR 1767 HA 0.10 0.13 0.61 -0.75 4.56 4.65 1a4lD1 TYR 1767 HB2 0.45 -0.03 0.08 -0.04 3.06 3.52 1a4lD1 TYR 1767 HB3 -0.38 0.18 0.22 -0.04 2.98 2.96 1a4lD1 TYR 1767 HD2 -0.83 0.02 0.02 -0.04 7.15 6.32 1a4lD1 TYR 1767 HE2 -0.11 0.05 0.00 -0.04 6.85 6.76 1a4lD1 LEU 1768 H -0.60 0.43 0.07 -0.55 8.37 7.72 1a4lD1 LEU 1768 HA -0.54 0.05 0.11 -0.75 4.35 3.21 1a4lD1 LEU 1768 HB2 -0.63 0.02 0.09 -0.04 1.64 1.08 1a4lD1 LEU 1768 HB3 0.09 -0.04 -0.12 -0.04 1.64 1.54 1a4lD1 LEU 1768 HG 0.04 0.05 -0.21 -0.04 1.64 1.48 1a4lD1 LEU 1768 HD13 -0.43 -0.00 -0.41 -0.04 0.93 0.06 1a4lD1 LEU 1768 HD23 -0.77 0.03 -0.04 -0.04 0.89 0.06 1a4lD1 THR 1769 H -0.24 0.47 -0.28 -0.55 8.28 7.68 1a4lD1 THR 1769 HA -0.00 0.14 0.56 -0.75 4.39 4.33 1a4lD1 THR 1769 HB -0.05 -0.15 -0.08 -0.04 4.32 4.01 1a4lD1 THR 1769 HG23 -0.19 0.02 -0.07 -0.04 1.22 0.93 1a4lD1 GLY 1770 H -0.19 0.54 -0.38 -0.55 8.43 7.86 1a4lD1 GLY 1770 HA2 -0.17 0.16 0.27 -0.51 4.01 3.77 1a4lD1 GLY 1770 HA3 -0.10 0.13 0.47 -0.51 4.01 4.00 1a4lD1 ALA 1771 H -0.05 0.04 -0.26 -0.55 8.40 7.58 1a4lD1 ALA 1771 HA 0.05 0.04 0.36 -0.75 4.34 4.04 1a4lD1 ALA 1771 HB3 0.08 -0.00 0.00 -0.04 1.41 1.45 1a4lD1 TRP 1772 H 0.06 0.45 -0.16 -0.55 7.97 7.78 1a4lD1 TRP 1772 HA -0.23 0.11 0.87 -0.75 4.62 4.63 1a4lD1 TRP 1772 HB2 -0.66 -0.11 -0.14 -0.04 3.23 2.28 1a4lD1 TRP 1772 HB3 -0.30 0.05 -0.22 -0.04 3.23 2.72 1a4lD1 TRP 1772 HD1 -0.43 -0.06 -0.10 -0.04 7.22 6.59 1a4lD1 TRP 1772 HE1 -0.19 0.38 -0.29 -0.04 10.20 10.05 1a4lD1 TRP 1772 HE3 -0.01 -0.05 -0.15 -0.04 7.59 7.34 1a4lD1 TRP 1772 HZ2 -0.05 0.08 0.00 -0.04 7.44 7.43 1a4lD1 TRP 1772 HZ3 -0.07 -0.00 -0.03 -0.04 7.13 6.99 1a4lD1 TRP 1772 HH2 -0.05 0.03 -0.00 -0.04 7.19 7.12 1a4lD1 ASP 1773 H -0.18 0.15 0.05 -0.55 8.40 7.86 1a4lD1 ASP 1773 HA -0.35 0.16 0.53 -0.75 4.63 4.21 1a4lD1 ASP 1773 HB2 -0.15 0.07 0.11 -0.04 2.71 2.71 1a4lD1 ASP 1773 HB3 -0.22 -0.04 0.16 -0.04 2.70 2.56 1a4lD1 PRO 1774 HA -2.37 0.09 0.38 -0.51 4.44 2.04 1a4lD1 PRO 1774 HB2 -0.37 0.02 0.05 -0.04 2.28 1.94 1a4lD1 PRO 1774 HB3 -0.61 0.02 0.12 -0.04 2.02 1.52 1a4lD1 PRO 1774 HG2 -0.26 -0.01 0.04 -0.04 2.03 1.76 1a4lD1 PRO 1774 HG3 -0.13 0.06 0.10 -0.04 2.03 2.02 1a4lD1 PRO 1774 HD2 -0.35 0.01 0.30 -0.04 3.68 3.60 1a4lD1 PRO 1774 HD3 -0.47 0.34 0.33 -0.04 3.65 3.81 1a4lD1 LYS 1775 H -0.36 0.00 -0.54 -0.55 8.42 6.97 1a4lD1 LYS 1775 HA -0.12 0.16 0.61 -0.75 4.32 4.21 1a4lD1 LYS 1775 HB2 -0.13 -0.02 -0.04 -0.04 1.87 1.63 1a4lD1 LYS 1775 HB3 -0.08 0.00 0.10 -0.04 1.79 1.77 1a4lD1 LYS 1775 HG2 -0.10 0.04 -0.04 -0.04 1.46 1.33 1a4lD1 LYS 1775 HG3 -0.16 -0.05 -0.04 -0.04 1.46 1.17 1a4lD1 LYS 1775 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 1a4lD1 LYS 1775 HD3 -0.06 0.00 0.00 -0.04 1.68 1.58 1a4lD1 LYS 1775 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1a4lD1 LYS 1775 HE3 -0.09 0.00 -0.00 -0.04 2.99 2.86 1a4lD1 THR 1776 H -0.24 0.52 -0.28 -0.55 8.28 7.73 1a4lD1 THR 1776 HA -0.00 0.15 0.87 -0.75 4.39 4.66 1a4lD1 THR 1776 HB 0.00 -0.01 0.07 -0.04 4.32 4.34 1a4lD1 THR 1776 HG23 -0.07 -0.03 -0.11 -0.04 1.22 0.97 1a4lD1 THR 1777 H 0.05 0.09 0.09 -0.55 8.28 7.97 1a4lD1 THR 1777 HA 0.17 0.08 0.43 -0.75 4.39 4.31 1a4lD1 THR 1777 HB 0.04 0.03 0.09 -0.04 4.32 4.44 1a4lD1 THR 1777 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1a4lD1 HIS 1778 H 0.06 0.13 0.15 -0.55 8.41 8.20 1a4lD1 HIS 1778 HA -0.41 0.11 0.45 -0.75 4.63 4.03 1a4lD1 HIS 1778 HB2 -0.95 0.14 0.10 -0.04 3.26 2.52 1a4lD1 HIS 1778 HB3 -0.53 -0.06 0.07 -0.04 3.20 2.62 1a4lD1 HIS 1778 HD2 -1.68 0.09 -0.05 -0.04 6.97 5.29 1a4lD1 HIS 1778 HE1 -1.25 -0.01 -0.06 -0.04 7.75 6.40 1a4lD1 ALA 1779 H -0.21 0.22 0.16 -0.55 8.40 8.02 1a4lD1 ALA 1779 HA -0.36 0.11 0.38 -0.75 4.34 3.71 1a4lD1 ALA 1779 HB3 -0.45 0.03 0.11 -0.04 1.41 1.06 1a4lD1 VAL 1780 H -0.50 0.08 -0.33 -0.55 8.24 6.94 1a4lD1 VAL 1780 HA -0.85 0.07 0.27 -0.75 4.13 2.87 1a4lD1 VAL 1780 HB -0.63 -0.05 -0.01 -0.04 2.12 1.40 1a4lD1 VAL 1780 HG13 -0.65 0.01 -0.15 -0.04 0.97 0.15 1a4lD1 VAL 1780 HG23 -0.40 0.02 -0.07 -0.04 0.95 0.47 1a4lD1 VAL 1781 H -0.26 0.54 -0.39 -0.55 8.24 7.58 1a4lD1 VAL 1781 HA -0.05 0.11 0.42 -0.75 4.13 3.86 1a4lD1 VAL 1781 HB -0.10 0.17 0.08 -0.04 2.12 2.23 1a4lD1 VAL 1781 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 1a4lD1 VAL 1781 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.96 1a4lD1 ARG 1782 H -0.21 0.26 -0.11 -0.55 8.46 7.85 1a4lD1 ARG 1782 HA -0.01 0.03 0.36 -0.75 4.34 3.97 1a4lD1 ARG 1782 HB2 -0.12 -0.03 0.09 -0.04 1.90 1.80 1a4lD1 ARG 1782 HB3 -0.23 0.18 0.17 -0.04 1.80 1.88 1a4lD1 ARG 1782 HG2 -0.15 -0.03 -0.03 -0.04 1.67 1.42 1a4lD1 ARG 1782 HG3 0.23 0.01 -0.17 -0.04 1.67 1.69 1a4lD1 ARG 1782 HD2 0.05 -0.00 0.02 -0.04 3.22 3.24 1a4lD1 ARG 1782 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1a4lD1 PHE 1783 H -0.18 0.39 -0.25 -0.55 8.34 7.75 1a4lD1 PHE 1783 HA 0.03 0.02 0.24 -0.75 4.62 4.15 1a4lD1 PHE 1783 HB2 -0.54 0.14 0.09 -0.04 3.15 2.80 1a4lD1 PHE 1783 HB3 -0.27 0.02 -0.14 -0.04 3.06 2.62 1a4lD1 PHE 1783 HD2 -0.23 -0.03 -0.16 -0.04 7.28 6.82 1a4lD1 PHE 1783 HE2 -0.42 -0.01 -0.15 -0.04 7.38 6.76 1a4lD1 PHE 1783 HZ -0.61 0.06 -0.19 -0.04 7.32 6.54 1a4lD1 LYS 1784 H -0.10 0.58 -0.15 -0.55 8.42 8.19 1a4lD1 LYS 1784 HA 0.09 0.02 0.46 -0.75 4.32 4.14 1a4lD1 LYS 1784 HB2 -0.41 -0.05 0.11 -0.04 1.87 1.47 1a4lD1 LYS 1784 HB3 -0.24 0.11 0.25 -0.04 1.79 1.88 1a4lD1 LYS 1784 HG2 -0.23 0.03 -0.23 -0.04 1.46 0.99 1a4lD1 LYS 1784 HG3 -0.30 -0.07 0.01 -0.04 1.46 1.06 1a4lD1 LYS 1784 HD2 -0.56 -0.04 0.01 -0.04 1.69 1.06 1a4lD1 LYS 1784 HD3 -1.57 -0.08 -0.00 -0.04 1.68 -0.02 1a4lD1 LYS 1784 HE2 -0.46 0.26 -0.04 -0.04 2.99 2.71 1a4lD1 LYS 1784 HE3 -0.35 -0.08 0.06 -0.04 2.99 2.58 1a4lD1 ASN 1785 H -0.04 0.63 -0.01 -0.55 8.53 8.55 1a4lD1 ASN 1785 HA -0.04 0.01 0.40 -0.75 4.76 4.38 1a4lD1 ASN 1785 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 1a4lD1 ASN 1785 HB3 -0.00 -0.05 -0.00 -0.04 2.79 2.69 1a4lD1 ASN 1785 HD21 -0.03 -0.05 -0.06 -0.04 7.03 6.85 1a4lD1 ASN 1785 HD22 -0.02 -0.05 -0.07 -0.04 7.74 7.56 1a4lD1 ASP 1786 H 0.08 0.55 -0.23 -0.55 8.40 8.26 1a4lD1 ASP 1786 HA 0.03 0.09 0.67 -0.75 4.63 4.66 1a4lD1 ASP 1786 HB2 0.14 0.01 -0.01 -0.04 2.71 2.82 1a4lD1 ASP 1786 HB3 0.02 -0.04 0.09 -0.04 2.70 2.73 1a4lD1 LYS 1787 H 0.04 0.36 -0.65 -0.55 8.42 7.61 1a4lD1 LYS 1787 HA 0.05 0.04 0.32 -0.75 4.32 3.98 1a4lD1 LYS 1787 HB2 0.01 0.09 -0.05 -0.04 1.87 1.88 1a4lD1 LYS 1787 HB3 0.01 -0.06 0.15 -0.04 1.79 1.85 1a4lD1 LYS 1787 HG2 0.00 0.07 -0.16 -0.04 1.46 1.32 1a4lD1 LYS 1787 HG3 -0.00 -0.08 -0.03 -0.04 1.46 1.31 1a4lD1 LYS 1787 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 1a4lD1 LYS 1787 HD3 -0.01 0.23 0.11 -0.04 1.68 1.96 1a4lD1 LYS 1787 HE2 -0.03 0.05 0.03 -0.04 2.99 3.00 1a4lD1 LYS 1787 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 1a4lD1 ALA 1788 H 0.15 0.72 -0.01 -0.55 8.40 8.71 1a4lD1 ALA 1788 HA 0.06 0.14 0.50 -0.75 4.34 4.30 1a4lD1 ALA 1788 HB3 0.07 -0.05 -0.04 -0.04 1.41 1.35 1a4lD1 ASN 1789 H 0.07 0.21 0.08 -0.55 8.53 8.35 1a4lD1 ASN 1789 HA 0.02 0.09 0.56 -0.75 4.76 4.67 1a4lD1 ASN 1789 HB2 0.03 0.02 0.01 -0.04 2.88 2.90 1a4lD1 ASN 1789 HB3 -0.00 0.19 -0.09 -0.04 2.79 2.84 1a4lD1 ASN 1789 HD21 0.15 -0.01 -0.08 -0.04 7.03 7.04 1a4lD1 ASN 1789 HD22 0.05 0.27 -0.30 -0.04 7.74 7.72 1a4lD1 TYR 1790 H -0.15 0.34 0.19 -0.55 8.29 8.12 1a4lD1 TYR 1790 HA -0.51 0.16 0.96 -0.75 4.56 4.42 1a4lD1 TYR 1790 HB2 0.11 -0.03 0.15 -0.04 3.06 3.25 1a4lD1 TYR 1790 HB3 0.04 -0.05 -0.21 -0.04 2.98 2.71 1a4lD1 TYR 1790 HD2 0.09 0.09 -0.27 -0.04 7.15 7.02 1a4lD1 TYR 1790 HE2 0.11 0.00 -0.17 -0.04 6.85 6.75 1a4lD1 SER 1791 H 0.13 0.33 0.39 -0.55 8.46 8.77 1a4lD1 SER 1791 HA -0.03 0.21 0.76 -0.75 4.49 4.68 1a4lD1 SER 1791 HB2 0.17 0.04 0.07 -0.04 3.95 4.19 1a4lD1 SER 1791 HB3 0.30 0.15 -0.06 -0.04 3.93 4.27 1a4lD1 LEU 1792 H 0.10 0.24 0.18 -0.55 8.37 8.34 1a4lD1 LEU 1792 HA 0.08 0.16 0.90 -0.75 4.35 4.73 1a4lD1 LEU 1792 HB2 -0.13 0.04 0.15 -0.04 1.64 1.66 1a4lD1 LEU 1792 HB3 -0.20 -0.02 0.01 -0.04 1.64 1.39 1a4lD1 LEU 1792 HG -0.25 -0.06 -0.03 -0.04 1.64 1.26 1a4lD1 LEU 1792 HD13 0.16 0.02 -0.15 -0.04 0.93 0.93 1a4lD1 LEU 1792 HD23 -0.52 0.01 -0.08 -0.04 0.89 0.25 1a4lD1 ASN 1793 H 0.09 0.54 0.47 -0.55 8.53 9.08 1a4lD1 ASN 1793 HA 0.17 0.19 0.95 -0.75 4.76 5.32 1a4lD1 ASN 1793 HB2 0.11 0.02 -0.13 -0.04 2.88 2.84 1a4lD1 ASN 1793 HB3 0.22 0.01 0.14 -0.04 2.79 3.12 1a4lD1 ASN 1793 HD21 0.16 0.04 -0.25 -0.04 7.03 6.94 1a4lD1 ASN 1793 HD22 0.07 0.04 -0.31 -0.04 7.74 7.49 1a4lD1 THR 1794 H 0.21 0.16 0.13 -0.55 8.28 8.23 1a4lD1 THR 1794 HA 0.22 0.11 0.62 -0.75 4.39 4.59 1a4lD1 THR 1794 HB 0.18 0.01 -0.04 -0.04 4.32 4.43 1a4lD1 THR 1794 HG23 0.26 0.01 -0.19 -0.04 1.22 1.25 1a4lD1 ASP 1795 H 0.32 0.38 0.15 -0.55 8.40 8.71 1a4lD1 ASP 1795 HA 0.50 0.09 0.31 -0.75 4.63 4.77 1a4lD1 ASP 1795 HB2 0.31 -0.03 -0.35 -0.04 2.71 2.60 1a4lD1 ASP 1795 HB3 0.48 0.03 0.23 -0.04 2.70 3.41 1a4lD1 ASP 1796 H 0.60 0.49 0.09 -0.55 8.40 9.03 1a4lD1 ASP 1796 HA 0.31 0.13 0.66 -0.75 4.63 4.98 1a4lD1 ASP 1796 HB2 -0.01 0.02 0.17 -0.04 2.71 2.84 1a4lD1 ASP 1796 HB3 0.12 0.02 0.17 -0.04 2.70 2.96 1a4lD1 PRO 1797 HA 0.30 0.01 0.25 -0.51 4.44 4.49 1a4lD1 PRO 1797 HB2 0.13 0.10 0.01 -0.04 2.28 2.48 1a4lD1 PRO 1797 HB3 0.15 0.17 0.02 -0.04 2.02 2.32 1a4lD1 PRO 1797 HG2 0.21 0.09 -0.05 -0.04 2.03 2.24 1a4lD1 PRO 1797 HG3 0.23 -0.09 -0.13 -0.04 2.03 1.99 1a4lD1 PRO 1797 HD2 0.24 0.24 -0.07 -0.04 3.68 4.05 1a4lD1 PRO 1797 HD3 0.31 0.01 -0.32 -0.04 3.65 3.61 1a4lD1 LEU 1798 H 0.09 0.54 0.02 -0.55 8.37 8.47 1a4lD1 LEU 1798 HA 0.01 0.05 0.42 -0.75 4.35 4.08 1a4lD1 LEU 1798 HB2 -0.06 0.08 -0.04 -0.04 1.64 1.57 1a4lD1 LEU 1798 HB3 -0.08 0.05 0.04 -0.04 1.64 1.62 1a4lD1 LEU 1798 HG -0.21 0.05 -0.37 -0.04 1.64 1.07 1a4lD1 LEU 1798 HD13 -0.16 0.04 -0.05 -0.04 0.93 0.72 1a4lD1 LEU 1798 HD23 -0.68 -0.01 -0.10 -0.04 0.89 0.05 1a4lD1 ILE 1799 H -0.09 0.09 -0.04 -0.55 8.25 7.66 1a4lD1 ILE 1799 HA -0.06 0.27 0.49 -0.75 4.18 4.13 1a4lD1 ILE 1799 HB -0.36 -0.08 0.11 -0.04 1.89 1.52 1a4lD1 ILE 1799 HG12 -0.17 0.21 0.05 -0.04 1.49 1.54 1a4lD1 ILE 1799 HG13 -0.20 -0.11 0.06 -0.04 1.21 0.92 1a4lD1 ILE 1799 HG23 -0.13 0.07 0.06 -0.04 0.93 0.89 1a4lD1 ILE 1799 HD13 -0.73 -0.02 0.02 -0.04 0.88 0.11 1a4lD1 PHE 1800 H 0.04 0.34 -0.21 -0.55 8.34 7.96 1a4lD1 PHE 1800 HA 0.21 0.21 0.72 -0.75 4.62 5.00 1a4lD1 PHE 1800 HB2 0.32 -0.00 -0.04 -0.04 3.15 3.38 1a4lD1 PHE 1800 HB3 0.40 -0.03 0.02 -0.04 3.06 3.40 1a4lD1 PHE 1800 HD2 0.08 0.07 -0.05 -0.04 7.28 7.34 1a4lD1 PHE 1800 HE2 -0.06 -0.05 -0.06 -0.04 7.38 7.16 1a4lD1 PHE 1800 HZ -0.83 -0.07 -0.06 -0.04 7.32 6.32 1a4lD1 LYS 1801 H 0.19 0.24 -0.50 -0.55 8.42 7.79 1a4lD1 LYS 1801 HA 0.13 0.03 0.37 -0.75 4.32 4.09 1a4lD1 LYS 1801 HB2 0.25 0.11 0.07 -0.04 1.87 2.25 1a4lD1 LYS 1801 HB3 0.12 -0.09 0.11 -0.04 1.79 1.89 1a4lD1 LYS 1801 HG2 0.11 0.14 0.02 -0.04 1.46 1.69 1a4lD1 LYS 1801 HG3 0.19 0.02 -0.25 -0.04 1.46 1.38 1a4lD1 LYS 1801 HD2 0.08 -0.11 -0.06 -0.04 1.69 1.56 1a4lD1 LYS 1801 HD3 0.08 0.19 -0.05 -0.04 1.68 1.86 1a4lD1 LYS 1801 HE2 0.16 0.05 -0.32 -0.04 2.99 2.83 1a4lD1 LYS 1801 HE3 0.15 -0.03 -0.09 -0.04 2.99 2.98 1a4lD1 SER 1802 H 0.19 0.43 0.11 -0.55 8.46 8.64 1a4lD1 SER 1802 HA 0.03 0.13 0.63 -0.75 4.49 4.53 1a4lD1 SER 1802 HB2 0.02 -0.17 0.17 -0.04 3.95 3.93 1a4lD1 SER 1802 HB3 0.14 0.30 -0.26 -0.04 3.93 4.07 1a4lD1 THR 1803 H 0.01 0.16 0.24 -0.55 8.28 8.15 1a4lD1 THR 1803 HA 0.05 0.23 0.68 -0.75 4.39 4.60 1a4lD1 THR 1803 HB -0.02 -0.02 0.16 -0.04 4.32 4.40 1a4lD1 THR 1803 HG23 -0.01 0.05 -0.11 -0.04 1.22 1.11 1a4lD1 LEU 1804 H 0.01 0.31 0.13 -0.55 8.37 8.28 1a4lD1 LEU 1804 HA 0.13 0.01 0.32 -0.75 4.35 4.05 1a4lD1 LEU 1804 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 1a4lD1 LEU 1804 HB3 -0.05 0.18 0.01 -0.04 1.64 1.74 1a4lD1 LEU 1804 HG 0.16 0.03 -0.01 -0.04 1.64 1.78 1a4lD1 LEU 1804 HD13 0.21 -0.00 -0.07 -0.04 0.93 1.02 1a4lD1 LEU 1804 HD23 0.05 0.05 -0.09 -0.04 0.89 0.86 1a4lD1 ASP 1805 H -0.03 0.09 -0.41 -0.55 8.40 7.51 1a4lD1 ASP 1805 HA -0.04 0.11 0.49 -0.75 4.63 4.44 1a4lD1 ASP 1805 HB2 -0.07 0.10 0.07 -0.04 2.71 2.76 1a4lD1 ASP 1805 HB3 -0.06 0.04 -0.02 -0.04 2.70 2.63 1a4lD1 THR 1806 H -0.03 0.39 -0.21 -0.55 8.28 7.88 1a4lD1 THR 1806 HA -0.18 0.12 0.37 -0.75 4.39 3.94 1a4lD1 THR 1806 HB -0.08 -0.03 0.14 -0.04 4.32 4.31 1a4lD1 THR 1806 HG23 -0.81 0.04 0.01 -0.04 1.22 0.42 1a4lD1 ASP 1807 H 0.06 0.21 -0.17 -0.55 8.40 7.95 1a4lD1 ASP 1807 HA -0.03 -0.01 0.44 -0.75 4.63 4.28 1a4lD1 ASP 1807 HB2 0.09 0.15 0.06 -0.04 2.71 2.96 1a4lD1 ASP 1807 HB3 -0.05 -0.02 0.08 -0.04 2.70 2.66 1a4lD1 TYR 1808 H 0.23 0.36 -0.16 -0.55 8.29 8.17 1a4lD1 TYR 1808 HA -0.15 0.05 0.38 -0.75 4.56 4.09 1a4lD1 TYR 1808 HB2 -0.18 0.02 0.18 -0.04 3.06 3.04 1a4lD1 TYR 1808 HB3 -0.46 -0.03 0.00 -0.04 2.98 2.45 1a4lD1 TYR 1808 HD2 -0.97 0.13 0.05 -0.04 7.15 6.32 1a4lD1 TYR 1808 HE2 -0.25 0.00 -0.01 -0.04 6.85 6.56 1a4lD1 GLN 1809 H -0.00 0.65 -0.08 -0.55 8.47 8.49 1a4lD1 GLN 1809 HA 0.03 0.05 0.48 -0.75 4.36 4.17 1a4lD1 GLN 1809 HB2 -0.08 0.08 0.13 -0.04 2.15 2.24 1a4lD1 GLN 1809 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.98 1a4lD1 GLN 1809 HG2 -0.03 -0.03 0.13 -0.04 2.40 2.43 1a4lD1 GLN 1809 HG3 -0.05 -0.00 0.00 -0.04 2.39 2.29 1a4lD1 GLN 1809 HE21 -0.01 0.50 0.06 -0.04 6.97 7.49 1a4lD1 GLN 1809 HE22 -0.03 -0.15 0.02 -0.04 7.69 7.49 1a4lD1 MET 1810 H -0.09 0.39 -0.21 -0.55 8.47 8.01 1a4lD1 MET 1810 HA -0.08 0.02 0.45 -0.75 4.52 4.16 1a4lD1 MET 1810 HB2 -0.11 0.19 0.18 -0.04 2.15 2.36 1a4lD1 MET 1810 HB3 -0.13 0.04 0.19 -0.04 2.03 2.09 1a4lD1 MET 1810 HG2 -0.11 -0.00 -0.18 -0.04 2.63 2.29 1a4lD1 MET 1810 HG3 0.01 0.02 0.01 -0.04 2.56 2.56 1a4lD1 MET 1810 HE3 0.03 0.03 -0.17 -0.04 2.10 1.95 1a4lD1 THR 1811 H -0.22 0.50 -0.07 -0.55 8.28 7.94 1a4lD1 THR 1811 HA -0.46 -0.01 0.34 -0.75 4.39 3.50 1a4lD1 THR 1811 HB -2.19 -0.04 -0.05 -0.04 4.32 2.00 1a4lD1 THR 1811 HG23 -0.68 -0.02 -0.00 -0.04 1.22 0.48 1a4lD1 LYS 1812 H 0.02 0.24 -0.37 -0.55 8.42 7.75 1a4lD1 LYS 1812 HA 0.14 -0.04 0.64 -0.75 4.32 4.31 1a4lD1 LYS 1812 HB2 0.38 0.01 0.11 -0.04 1.87 2.32 1a4lD1 LYS 1812 HB3 0.11 -0.05 0.25 -0.04 1.79 2.07 1a4lD1 LYS 1812 HG2 0.10 0.01 -0.22 -0.04 1.46 1.30 1a4lD1 LYS 1812 HG3 0.19 0.08 0.03 -0.04 1.46 1.72 1a4lD1 LYS 1812 HD2 0.22 -0.06 0.01 -0.04 1.69 1.81 1a4lD1 LYS 1812 HD3 0.10 -0.02 0.03 -0.04 1.68 1.74 1a4lD1 LYS 1812 HE2 0.08 -0.02 -0.01 -0.04 2.99 2.99 1a4lD1 LYS 1812 HE3 0.14 -0.03 0.02 -0.04 2.99 3.07 1a4lD1 LYS 1813 H 0.01 0.54 0.13 -0.55 8.42 8.55 1a4lD1 LYS 1813 HA 0.02 -0.03 0.38 -0.75 4.32 3.94 1a4lD1 LYS 1813 HB2 -0.02 -0.04 0.20 -0.04 1.87 1.97 1a4lD1 LYS 1813 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.70 1a4lD1 LYS 1813 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 1a4lD1 LYS 1813 HG3 -0.00 0.16 0.22 -0.04 1.46 1.80 1a4lD1 LYS 1813 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1a4lD1 LYS 1813 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 1a4lD1 LYS 1813 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1a4lD1 LYS 1813 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 1a4lD1 ASP 1814 H -0.02 0.30 0.04 -0.55 8.40 8.17 1a4lD1 ASP 1814 HA 0.02 0.07 0.67 -0.75 4.63 4.63 1a4lD1 ASP 1814 HB2 -0.00 0.04 0.01 -0.04 2.71 2.72 1a4lD1 ASP 1814 HB3 0.04 -0.05 0.13 -0.04 2.70 2.78 1a4lD1 MET 1815 H 0.02 0.08 0.09 -0.55 8.47 8.11 1a4lD1 MET 1815 HA 0.05 -0.09 0.36 -0.75 4.52 4.08 1a4lD1 MET 1815 HB2 -0.16 0.40 -0.00 -0.04 2.15 2.35 1a4lD1 MET 1815 HB3 0.11 -0.09 0.12 -0.04 2.03 2.13 1a4lD1 MET 1815 HG2 -0.08 -0.09 0.04 -0.04 2.63 2.46 1a4lD1 MET 1815 HG3 -0.09 -0.03 -0.20 -0.04 2.56 2.20 1a4lD1 MET 1815 HE3 -0.31 0.06 -0.25 -0.04 2.10 1.56 1a4lD1 GLY 1816 H 0.05 0.15 -1.02 -0.55 8.43 7.07 1a4lD1 GLY 1816 HA2 0.05 0.24 0.28 -0.51 4.01 4.07 1a4lD1 GLY 1816 HA3 0.03 -0.14 0.24 -0.51 4.01 3.63 1a4lD1 PHE 1817 H 0.27 0.53 0.11 -0.55 8.34 8.69 1a4lD1 PHE 1817 HA -0.25 0.03 0.60 -0.75 4.62 4.24 1a4lD1 PHE 1817 HB2 -0.20 0.01 -0.29 -0.04 3.15 2.63 1a4lD1 PHE 1817 HB3 -1.00 -0.08 -0.08 -0.04 3.06 1.86 1a4lD1 PHE 1817 HD2 -0.19 0.11 -0.21 -0.04 7.28 6.95 1a4lD1 PHE 1817 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.21 1a4lD1 PHE 1817 HZ -0.25 -0.09 -0.22 -0.04 7.32 6.72 1a4lD1 THR 1818 H -0.40 0.07 0.23 -0.55 8.28 7.63 1a4lD1 THR 1818 HA -0.11 0.34 0.95 -0.75 4.39 4.81 1a4lD1 THR 1818 HB -0.08 -0.08 0.17 -0.04 4.32 4.29 1a4lD1 THR 1818 HG23 -0.08 0.08 -0.07 -0.04 1.22 1.11 1a4lD1 GLU 1819 H 0.02 0.26 0.18 -0.55 8.60 8.51 1a4lD1 GLU 1819 HA 0.25 0.10 0.39 -0.75 4.29 4.28 1a4lD1 GLU 1819 HB2 0.20 0.11 0.16 -0.04 2.09 2.52 1a4lD1 GLU 1819 HB3 0.07 -0.03 0.14 -0.04 1.99 2.13 1a4lD1 GLU 1819 HG2 0.13 -0.01 -0.16 -0.04 2.34 2.26 1a4lD1 GLU 1819 HG3 0.41 0.03 0.04 -0.04 2.34 2.78 1a4lD1 GLU 1820 H -0.06 0.09 -0.14 -0.55 8.60 7.94 1a4lD1 GLU 1820 HA -0.05 0.11 0.40 -0.75 4.29 4.00 1a4lD1 GLU 1820 HB2 -0.04 0.01 0.11 -0.04 2.09 2.13 1a4lD1 GLU 1820 HB3 -0.09 -0.03 0.07 -0.04 1.99 1.90 1a4lD1 GLU 1820 HG2 -0.06 0.03 -0.10 -0.04 2.34 2.17 1a4lD1 GLU 1820 HG3 -0.03 0.02 0.06 -0.04 2.34 2.34 1a4lD1 GLU 1821 H -0.24 0.09 -0.34 -0.55 8.60 7.56 1a4lD1 GLU 1821 HA -0.17 0.09 0.43 -0.75 4.29 3.88 1a4lD1 GLU 1821 HB2 -0.33 -0.02 0.14 -0.04 2.09 1.84 1a4lD1 GLU 1821 HB3 -0.52 0.08 0.19 -0.04 1.99 1.70 1a4lD1 GLU 1821 HG2 -0.74 0.04 0.03 -0.04 2.34 1.62 1a4lD1 GLU 1821 HG3 -0.26 -0.02 -0.11 -0.04 2.34 1.90 1a4lD1 PHE 1822 H -0.45 0.53 0.05 -0.55 8.34 7.91 1a4lD1 PHE 1822 HA -0.24 -0.02 0.37 -0.75 4.62 3.98 1a4lD1 PHE 1822 HB2 -1.04 0.04 0.12 -0.04 3.15 2.23 1a4lD1 PHE 1822 HB3 -1.69 0.03 -0.01 -0.04 3.06 1.35 1a4lD1 PHE 1822 HD2 -0.12 -0.03 -0.12 -0.04 7.28 6.97 1a4lD1 PHE 1822 HE2 -0.07 0.02 -0.18 -0.04 7.38 7.11 1a4lD1 PHE 1822 HZ 0.03 0.15 -0.09 -0.04 7.32 7.36 1a4lD1 LYS 1823 H -0.18 0.64 -0.20 -0.55 8.42 8.11 1a4lD1 LYS 1823 HA -0.04 0.07 0.43 -0.75 4.32 4.02 1a4lD1 LYS 1823 HB2 -0.10 0.12 0.17 -0.04 1.87 2.03 1a4lD1 LYS 1823 HB3 -0.08 -0.04 -0.01 -0.04 1.79 1.63 1a4lD1 LYS 1823 HG2 -1.21 0.01 0.03 -0.04 1.46 0.24 1a4lD1 LYS 1823 HG3 -0.05 0.01 0.04 -0.04 1.46 1.42 1a4lD1 LYS 1823 HD2 -0.08 -0.06 -0.03 -0.04 1.69 1.48 1a4lD1 LYS 1823 HD3 -0.16 0.00 0.02 -0.04 1.68 1.50 1a4lD1 LYS 1823 HE2 -0.29 0.04 0.08 -0.04 2.99 2.77 1a4lD1 LYS 1823 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.83 1a4lD1 ARG 1824 H -0.07 0.43 -0.10 -0.55 8.46 8.17 1a4lD1 ARG 1824 HA 0.01 0.01 0.42 -0.75 4.34 4.02 1a4lD1 ARG 1824 HB2 -0.04 0.08 0.18 -0.04 1.90 2.08 1a4lD1 ARG 1824 HB3 -0.08 0.04 0.24 -0.04 1.80 1.95 1a4lD1 ARG 1824 HG2 -0.03 -0.02 -0.10 -0.04 1.67 1.49 1a4lD1 ARG 1824 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1a4lD1 ARG 1824 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.13 1a4lD1 ARG 1824 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.12 1a4lD1 LEU 1825 H -0.10 0.64 0.04 -0.55 8.37 8.41 1a4lD1 LEU 1825 HA -0.16 0.09 0.50 -0.75 4.35 4.03 1a4lD1 LEU 1825 HB2 -0.61 0.25 0.18 -0.04 1.64 1.41 1a4lD1 LEU 1825 HB3 -0.52 0.01 0.11 -0.04 1.64 1.20 1a4lD1 LEU 1825 HG -0.31 -0.13 -0.11 -0.04 1.64 1.05 1a4lD1 LEU 1825 HD13 0.05 0.07 -0.06 -0.04 0.93 0.95 1a4lD1 LEU 1825 HD23 0.03 0.00 -0.07 -0.04 0.89 0.82 1a4lD1 ASN 1826 H 0.06 0.42 -0.43 -0.55 8.53 8.04 1a4lD1 ASN 1826 HA 0.12 0.01 0.69 -0.75 4.76 4.82 1a4lD1 ASN 1826 HB2 0.31 0.23 0.23 -0.04 2.88 3.60 1a4lD1 ASN 1826 HB3 0.28 -0.04 0.02 -0.04 2.79 3.01 1a4lD1 ASN 1826 HD21 0.41 -0.14 0.10 -0.04 7.03 7.35 1a4lD1 ASN 1826 HD22 0.16 0.44 0.11 -0.04 7.74 8.40 1a4lD1 ILE 1827 H 0.10 0.52 -0.03 -0.55 8.25 8.28 1a4lD1 ILE 1827 HA 0.03 0.02 0.50 -0.75 4.18 3.97 1a4lD1 ILE 1827 HB 0.05 0.15 0.22 -0.04 1.89 2.27 1a4lD1 ILE 1827 HG12 -0.15 -0.07 0.02 -0.04 1.49 1.26 1a4lD1 ILE 1827 HG13 0.09 0.04 0.02 -0.04 1.21 1.32 1a4lD1 ILE 1827 HG23 0.13 -0.02 -0.04 -0.04 0.93 0.96 1a4lD1 ILE 1827 HD13 -0.17 -0.01 -0.08 -0.04 0.88 0.58 1a4lD1 ASN 1828 H 0.03 0.44 -0.18 -0.55 8.53 8.27 1a4lD1 ASN 1828 HA 0.03 0.02 0.30 -0.75 4.76 4.36 1a4lD1 ASN 1828 HB2 -0.03 -0.00 0.27 -0.04 2.88 3.08 1a4lD1 ASN 1828 HB3 0.05 0.04 -0.03 -0.04 2.79 2.81 1a4lD1 ASN 1828 HD21 -0.01 0.04 -0.12 -0.04 7.03 6.90 1a4lD1 ASN 1828 HD22 -0.10 -0.02 -0.01 -0.04 7.74 7.57 1a4lD1 ALA 1829 H 0.06 0.47 -0.26 -0.55 8.40 8.12 1a4lD1 ALA 1829 HA -0.04 -0.00 0.26 -0.75 4.34 3.80 1a4lD1 ALA 1829 HB3 0.10 0.01 0.09 -0.04 1.41 1.56 1a4lD1 ALA 1830 H 0.02 0.40 -0.44 -0.55 8.40 7.84 1a4lD1 ALA 1830 HA -0.03 -0.04 0.36 -0.75 4.34 3.88 1a4lD1 ALA 1830 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1a4lD1 LYS 1831 H -0.01 0.55 -0.06 -0.55 8.42 8.34 1a4lD1 LYS 1831 HA -0.03 -0.02 0.39 -0.75 4.32 3.90 1a4lD1 LYS 1831 HB2 0.00 0.10 0.16 -0.04 1.87 2.08 1a4lD1 LYS 1831 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 1a4lD1 LYS 1831 HG2 0.01 -0.06 0.02 -0.04 1.46 1.40 1a4lD1 LYS 1831 HG3 0.03 0.05 0.04 -0.04 1.46 1.54 1a4lD1 LYS 1831 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1a4lD1 LYS 1831 HD3 0.04 -0.07 -0.02 -0.04 1.68 1.58 1a4lD1 LYS 1831 HE2 0.06 -0.05 -0.19 -0.04 2.99 2.77 1a4lD1 LYS 1831 HE3 0.03 0.04 -0.09 -0.04 2.99 2.93 1a4lD1 SER 1832 H -0.12 0.50 -0.26 -0.55 8.46 8.03 1a4lD1 SER 1832 HA -0.14 0.11 0.53 -0.75 4.49 4.23 1a4lD1 SER 1832 HB2 -0.71 -0.05 -0.08 -0.04 3.95 3.08 1a4lD1 SER 1832 HB3 -0.42 -0.07 0.05 -0.04 3.93 3.45 1a4lD1 SER 1833 H -0.18 0.25 -0.57 -0.55 8.46 7.41 1a4lD1 SER 1833 HA -0.35 -0.06 0.27 -0.75 4.49 3.60 1a4lD1 SER 1833 HB2 0.08 -0.19 0.05 -0.04 3.95 3.86 1a4lD1 SER 1833 HB3 -0.06 0.11 0.12 -0.04 3.93 4.07 1a4lD1 PHE 1834 H -0.06 0.03 0.04 -0.55 8.34 7.80 1a4lD1 PHE 1834 HA -0.48 0.30 0.73 -0.75 4.62 4.41 1a4lD1 PHE 1834 HB2 -0.05 -0.12 0.01 -0.04 3.15 2.95 1a4lD1 PHE 1834 HB3 -0.23 0.12 0.16 -0.04 3.06 3.08 1a4lD1 PHE 1834 HD2 -0.34 0.04 -0.14 -0.04 7.28 6.80 1a4lD1 PHE 1834 HE2 -0.01 -0.03 -0.16 -0.04 7.38 7.14 1a4lD1 PHE 1834 HZ 0.03 0.03 -0.18 -0.04 7.32 7.16 1a4lD1 LEU 1835 H -0.05 0.08 -0.54 -0.55 8.37 7.32 1a4lD1 LEU 1835 HA 0.05 0.09 0.40 -0.75 4.35 4.14 1a4lD1 LEU 1835 HB2 -0.22 -0.04 -0.04 -0.04 1.64 1.29 1a4lD1 LEU 1835 HB3 -0.12 0.04 -0.16 -0.04 1.64 1.36 1a4lD1 LEU 1835 HG -0.12 -0.07 -0.08 -0.04 1.64 1.34 1a4lD1 LEU 1835 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 1a4lD1 LEU 1835 HD23 -0.70 -0.00 -0.17 -0.04 0.89 -0.02 1a4lD1 PRO 1836 HA 0.06 0.22 0.65 -0.51 4.44 4.86 1a4lD1 PRO 1836 HB2 0.02 -0.20 0.05 -0.04 2.28 2.11 1a4lD1 PRO 1836 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 1a4lD1 PRO 1836 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 1a4lD1 PRO 1836 HG3 0.07 0.18 0.07 -0.04 2.03 2.30 1a4lD1 PRO 1836 HD2 0.02 -0.03 0.20 -0.04 3.68 3.83 1a4lD1 PRO 1836 HD3 0.06 0.20 0.20 -0.04 3.65 4.07 1a4lD1 GLU 1837 H 0.02 0.20 0.14 -0.55 8.60 8.43 1a4lD1 GLU 1837 HA -0.01 0.16 0.23 -0.75 4.29 3.91 1a4lD1 GLU 1837 HB2 0.01 -0.04 0.14 -0.04 2.09 2.17 1a4lD1 GLU 1837 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1a4lD1 GLU 1837 HG2 0.03 0.03 0.10 -0.04 2.34 2.46 1a4lD1 GLU 1837 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1a4lD1 GLU 1838 H 0.00 0.11 -0.18 -0.55 8.60 7.99 1a4lD1 GLU 1838 HA -0.01 0.09 0.38 -0.75 4.29 3.99 1a4lD1 GLU 1838 HB2 -0.00 0.02 0.05 -0.04 2.09 2.12 1a4lD1 GLU 1838 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 1a4lD1 GLU 1838 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1a4lD1 GLU 1838 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1a4lD1 GLU 1839 H -0.01 0.17 -0.11 -0.55 8.60 8.10 1a4lD1 GLU 1839 HA -0.03 0.06 0.45 -0.75 4.29 4.02 1a4lD1 GLU 1839 HB2 -0.04 0.11 0.07 -0.04 2.09 2.19 1a4lD1 GLU 1839 HB3 -0.06 0.02 0.05 -0.04 1.99 1.96 1a4lD1 GLU 1839 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 1a4lD1 GLU 1839 HG3 -0.00 -0.10 0.06 -0.04 2.34 2.26 1a4lD1 LYS 1840 H -0.05 0.50 -0.35 -0.55 8.42 7.96 1a4lD1 LYS 1840 HA -0.14 0.03 0.41 -0.75 4.32 3.87 1a4lD1 LYS 1840 HB2 -0.08 0.04 -0.20 -0.04 1.87 1.59 1a4lD1 LYS 1840 HB3 -0.04 0.04 -0.06 -0.04 1.79 1.69 1a4lD1 LYS 1840 HG2 -0.04 -0.11 -0.27 -0.04 1.46 0.99 1a4lD1 LYS 1840 HG3 -0.09 0.09 -0.07 -0.04 1.46 1.36 1a4lD1 LYS 1840 HD2 -0.02 -0.11 -0.08 -0.04 1.69 1.44 1a4lD1 LYS 1840 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 1a4lD1 LYS 1840 HE2 -0.08 0.05 -0.09 -0.04 2.99 2.83 1a4lD1 LYS 1840 HE3 -0.04 -0.03 -0.23 -0.04 2.99 2.65 1a4lD1 LYS 1841 H -0.03 0.49 -0.17 -0.55 8.42 8.15 1a4lD1 LYS 1841 HA -0.02 0.05 0.49 -0.75 4.32 4.08 1a4lD1 LYS 1841 HB2 -0.02 0.12 0.17 -0.04 1.87 2.10 1a4lD1 LYS 1841 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.71 1a4lD1 LYS 1841 HG2 -0.02 0.45 0.10 -0.04 1.46 1.95 1a4lD1 LYS 1841 HG3 -0.01 -0.08 0.00 -0.04 1.46 1.32 1a4lD1 LYS 1841 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.60 1a4lD1 LYS 1841 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.55 1a4lD1 LYS 1841 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1a4lD1 LYS 1841 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1a4lD1 GLU 1842 H -0.03 0.46 -0.16 -0.55 8.60 8.32 1a4lD1 GLU 1842 HA -0.02 -0.01 0.34 -0.75 4.29 3.86 1a4lD1 GLU 1842 HB2 -0.04 0.22 0.17 -0.04 2.09 2.40 1a4lD1 GLU 1842 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 1a4lD1 GLU 1842 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.27 1a4lD1 GLU 1842 HG3 -0.02 0.38 0.14 -0.04 2.34 2.81 1a4lD1 LEU 1843 H -0.06 0.36 -0.40 -0.55 8.37 7.72 1a4lD1 LEU 1843 HA -0.05 0.04 0.43 -0.75 4.35 4.02 1a4lD1 LEU 1843 HB2 -0.15 0.15 0.17 -0.04 1.64 1.78 1a4lD1 LEU 1843 HB3 -0.09 0.07 -0.01 -0.04 1.64 1.57 1a4lD1 LEU 1843 HG -0.20 0.01 -0.02 -0.04 1.64 1.38 1a4lD1 LEU 1843 HD13 -0.23 -0.01 -0.04 -0.04 0.93 0.61 1a4lD1 LEU 1843 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 1a4lD1 LEU 1844 H -0.02 0.57 -0.09 -0.55 8.37 8.28 1a4lD1 LEU 1844 HA 0.05 -0.01 0.50 -0.75 4.35 4.13 1a4lD1 LEU 1844 HB2 0.02 0.13 0.20 -0.04 1.64 1.95 1a4lD1 LEU 1844 HB3 0.12 -0.06 0.04 -0.04 1.64 1.69 1a4lD1 LEU 1844 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1a4lD1 LEU 1844 HD13 0.00 0.04 -0.06 -0.04 0.93 0.87 1a4lD1 LEU 1844 HD23 0.13 -0.00 0.05 -0.04 0.89 1.03 1a4lD1 GLU 1845 H 0.01 0.58 -0.28 -0.55 8.60 8.36 1a4lD1 GLU 1845 HA 0.04 -0.01 0.35 -0.75 4.29 3.91 1a4lD1 GLU 1845 HB2 -0.00 0.18 0.15 -0.04 2.09 2.38 1a4lD1 GLU 1845 HB3 0.00 -0.07 -0.02 -0.04 1.99 1.87 1a4lD1 GLU 1845 HG2 -0.01 -0.07 -0.00 -0.04 2.34 2.21 1a4lD1 GLU 1845 HG3 -0.01 0.30 -0.04 -0.04 2.34 2.54 1a4lD1 ARG 1846 H -0.01 0.48 -0.17 -0.55 8.46 8.20 1a4lD1 ARG 1846 HA -0.02 -0.01 0.44 -0.75 4.34 4.01 1a4lD1 ARG 1846 HB2 -0.02 0.09 0.16 -0.04 1.90 2.09 1a4lD1 ARG 1846 HB3 -0.04 0.08 0.14 -0.04 1.80 1.93 1a4lD1 ARG 1846 HG2 -0.04 -0.09 0.02 -0.04 1.67 1.53 1a4lD1 ARG 1846 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 1a4lD1 ARG 1846 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 1a4lD1 ARG 1846 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1a4lD1 LEU 1847 H -0.10 0.64 -0.08 -0.55 8.37 8.28 1a4lD1 LEU 1847 HA -0.50 0.03 0.38 -0.75 4.35 3.51 1a4lD1 LEU 1847 HB2 -0.22 0.05 0.16 -0.04 1.64 1.59 1a4lD1 LEU 1847 HB3 -0.75 -0.03 -0.05 -0.04 1.64 0.77 1a4lD1 LEU 1847 HG -0.12 0.23 0.00 -0.04 1.64 1.71 1a4lD1 LEU 1847 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1a4lD1 LEU 1847 HD23 -0.22 -0.01 -0.14 -0.04 0.89 0.47 1a4lD1 TYR 1848 H 0.03 0.70 -0.08 -0.55 8.29 8.40 1a4lD1 TYR 1848 HA 0.02 -0.02 0.30 -0.75 4.56 4.11 1a4lD1 TYR 1848 HB2 -0.03 0.26 0.16 -0.04 3.06 3.41 1a4lD1 TYR 1848 HB3 0.00 -0.06 -0.04 -0.04 2.98 2.84 1a4lD1 TYR 1848 HD2 0.01 0.08 0.04 -0.04 7.15 7.24 1a4lD1 TYR 1848 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.82 1a4lD1 ARG 1849 H 0.05 0.51 -0.33 -0.55 8.46 8.13 1a4lD1 ARG 1849 HA 0.07 -0.04 0.46 -0.75 4.34 4.07 1a4lD1 ARG 1849 HB2 0.03 0.06 0.15 -0.04 1.90 2.10 1a4lD1 ARG 1849 HB3 0.01 0.13 0.26 -0.04 1.80 2.16 1a4lD1 ARG 1849 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 1a4lD1 ARG 1849 HG3 0.02 -0.07 0.03 -0.04 1.67 1.61 1a4lD1 ARG 1849 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 1a4lD1 ARG 1849 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1a4lD1 GLU 1850 H -0.04 0.81 0.05 -0.55 8.60 8.88 1a4lD1 GLU 1850 HA 0.03 0.00 0.51 -0.75 4.29 4.09 1a4lD1 GLU 1850 HB2 -0.06 0.15 0.16 -0.04 2.09 2.30 1a4lD1 GLU 1850 HB3 0.02 -0.05 0.19 -0.04 1.99 2.11 1a4lD1 GLU 1850 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1a4lD1 GLU 1850 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1a4lD1 TYR 1851 H 0.10 0.34 -0.61 -0.55 8.29 7.57 1a4lD1 TYR 1851 HA -0.01 0.14 0.81 -0.75 4.56 4.75 1a4lD1 TYR 1851 HB2 -0.10 0.14 0.01 -0.04 3.06 3.07 1a4lD1 TYR 1851 HB3 -0.04 -0.13 0.06 -0.04 2.98 2.83 1a4lD1 TYR 1851 HD2 -0.10 0.01 -0.20 -0.04 7.15 6.82 1a4lD1 TYR 1851 HE2 0.02 0.08 0.01 -0.04 6.85 6.92 1a4lD1 GLN 1852 H 0.11 0.51 -0.31 -0.55 8.47 8.22 1a4lD1 GLN 1852 HA 0.09 0.09 0.42 -0.75 4.36 4.20 1a4lD1 GLN 1852 HB2 0.06 0.21 0.19 -0.04 2.15 2.57 1a4lD1 GLN 1852 HB3 0.06 -0.11 0.10 -0.04 2.02 2.02 1a4lD1 GLN 1852 HG2 0.11 0.48 0.21 -0.04 2.40 3.16 1a4lD1 GLN 1852 HG3 0.08 -0.13 0.06 -0.04 2.39 2.36 1a4lD1 GLN 1852 HE21 0.17 -0.10 -0.07 -0.04 6.97 6.92 1a4lD1 GLN 1852 HE22 0.16 0.25 -0.11 -0.04 7.69 7.95