============================================================================= 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. HIS 2 0.900 48.434 161.904 71.137 -99.200 -91.000 PHE 10 1.000 47.340 174.361 63.040 -99.200 -91.000 HIS 16 0.900 45.332 161.562 64.335 -99.200 -91.000 HIS 17 0.900 40.372 169.002 69.040 -99.200 -91.000 TYR 19 0.840 36.688 159.804 64.011 -99.200 -91.000 HIS 24 0.900 32.111 158.313 65.992 -99.200 -91.000 TYR 33 0.840 26.631 160.401 61.899 -99.200 -91.000 PHE 38 1.000 20.973 163.868 63.130 -99.200 -91.000 PHE 40 1.000 13.971 163.787 69.203 -99.200 -91.000 TYR 45 0.840 17.621 161.102 73.411 -99.200 -91.000 PHE 50 1.000 13.051 169.008 70.403 -99.200 -91.000 HIS 57 0.900 23.687 165.521 66.964 -99.200 -91.000 PHE 58 1.000 17.007 169.721 67.716 -99.200 -91.000 TYR 59 0.840 15.643 170.264 60.329 -99.200 -91.000 TRP 98 1.040 21.708 189.331 59.210 -99.200 -91.000 TRP6 98 1.020 20.657 191.449 59.164 -99.200 -91.000 TYR 114 0.840 34.829 189.078 49.931 -99.200 -91.000 PHE 118 1.000 31.919 199.593 51.354 -99.200 -91.000 PHE 120 1.000 25.513 191.797 56.538 -99.200 -91.000 HIS 122 0.900 29.163 201.135 54.185 -99.200 -91.000 HIS 123 0.900 24.766 199.598 49.441 -99.200 -91.000 PHE 128 1.000 16.811 195.583 57.434 -99.200 -91.000 HIS 134 0.900 34.102 201.506 56.502 -99.200 -91.000 TYR 155 0.840 33.767 191.986 60.129 -99.200 -91.000 PHE 156 1.000 40.320 194.061 63.608 -99.200 -91.000 HIS 165 0.900 46.507 199.355 57.471 -99.200 -91.000 HIS 179 0.900 35.712 202.435 75.250 -99.200 -91.000 TYR 189 0.840 43.319 187.683 52.072 -99.200 -91.000 TYR 193 0.840 50.721 176.320 59.489 -99.200 -91.000 HIS 207 0.900 39.308 181.419 59.800 -99.200 -91.000 TYR 211 0.840 45.324 180.828 51.648 -99.200 -91.000 HIS 215 0.900 42.772 170.475 48.173 -99.200 -91.000 HIS 249 0.900 29.880 166.601 49.058 -99.200 -91.000 HIS 268 0.900 48.655 178.154 49.052 -99.200 -91.000 PHE 278 1.000 60.917 187.216 38.559 -99.200 -91.000 HIS 289 0.900 50.846 197.423 48.052 -99.200 -91.000 TYR 290 0.840 54.894 187.952 50.787 -99.200 -91.000 PHE 296 1.000 53.417 194.691 54.981 -99.200 -91.000 TYR 299 0.840 59.848 192.484 58.117 -99.200 -91.000 PHE 315 1.000 52.311 192.535 40.615 -99.200 -91.000 PHE 327 1.000 51.210 190.265 35.186 -99.200 -91.000 PHE 334 1.000 50.516 183.436 39.101 -99.200 -91.000 HIS 349 0.900 44.515 195.741 35.961 -99.200 -91.000 HIS 355 0.900 36.729 197.309 42.023 -99.200 -91.000 TYR 358 0.840 33.813 201.749 41.193 -99.200 -91.000 HIS 365 0.900 39.309 210.257 42.947 -99.200 -91.000 TYR 366 0.840 34.462 203.758 45.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ukjD1 MET 1501 HA -0.13 0.18 0.25 -0.75 4.52 4.07 1ukjD1 MET 1501 HB2 -0.10 -0.09 0.02 -0.04 2.15 1.94 1ukjD1 MET 1501 HB3 -0.05 -0.05 -0.03 -0.04 2.03 1.85 1ukjD1 MET 1501 HG2 -0.12 -0.10 0.05 -0.04 2.63 2.43 1ukjD1 MET 1501 HG3 -0.16 0.10 0.15 -0.04 2.56 2.61 1ukjD1 MET 1501 HE3 -0.12 0.02 0.04 -0.04 2.10 1.99 1ukjD1 HIS 1502 H 0.04 0.13 0.05 -0.55 8.41 8.09 1ukjD1 HIS 1502 HA 0.03 -0.13 0.33 -0.75 4.63 4.10 1ukjD1 HIS 1502 HB2 0.11 -0.01 0.11 -0.04 3.26 3.44 1ukjD1 HIS 1502 HB3 0.07 0.06 0.00 -0.04 3.20 3.29 1ukjD1 HIS 1502 HD2 0.04 -0.05 0.03 -0.04 6.97 6.94 1ukjD1 HIS 1502 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 1ukjD1 GLY 1503 H 0.08 -0.03 0.10 -0.55 8.43 8.03 1ukjD1 GLY 1503 HA2 0.26 0.01 0.43 -0.51 4.01 4.20 1ukjD1 GLY 1503 HA3 0.15 -0.09 0.41 -0.51 4.01 3.97 1ukjD1 SER 1504 H 0.28 0.05 0.09 -0.55 8.46 8.34 1ukjD1 SER 1504 HA -0.14 0.35 0.91 -0.75 4.49 4.85 1ukjD1 SER 1504 HB2 -1.48 0.10 0.09 -0.04 3.95 2.62 1ukjD1 SER 1504 HB3 -0.01 -0.12 0.28 -0.04 3.93 4.04 1ukjD1 ASN 1505 H 0.01 0.21 0.16 -0.55 8.53 8.35 1ukjD1 ASN 1505 HA 0.00 0.06 0.34 -0.75 4.76 4.41 1ukjD1 ASN 1505 HB2 -0.02 0.08 0.15 -0.04 2.88 3.05 1ukjD1 ASN 1505 HB3 -0.00 0.02 0.13 -0.04 2.79 2.90 1ukjD1 ASN 1505 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 1ukjD1 ASN 1505 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 1ukjD1 LYS 1506 H -0.06 -0.21 -1.19 -0.55 8.42 6.40 1ukjD1 LYS 1506 HA -0.04 0.05 0.13 -0.75 4.32 3.71 1ukjD1 LYS 1506 HB2 -0.01 0.20 0.08 -0.04 1.87 2.10 1ukjD1 LYS 1506 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 1ukjD1 LYS 1506 HG2 -0.03 -0.21 -0.36 -0.04 1.46 0.82 1ukjD1 LYS 1506 HG3 -0.01 0.02 -0.15 -0.04 1.46 1.29 1ukjD1 LYS 1506 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1ukjD1 LYS 1506 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.67 1ukjD1 LYS 1506 HE2 -0.05 0.24 0.02 -0.04 2.99 3.15 1ukjD1 LYS 1506 HE3 -0.09 -0.12 -0.02 -0.04 2.99 2.72 1ukjD1 LEU 1507 H -0.02 0.30 -0.43 -0.55 8.37 7.67 1ukjD1 LEU 1507 HA 0.00 0.08 0.55 -0.75 4.35 4.22 1ukjD1 LEU 1507 HB2 -0.04 -0.05 -0.04 -0.04 1.64 1.47 1ukjD1 LEU 1507 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 1ukjD1 LEU 1507 HG -0.03 0.24 0.05 -0.04 1.64 1.87 1ukjD1 LEU 1507 HD13 -0.08 -0.04 -0.04 -0.04 0.93 0.74 1ukjD1 LEU 1507 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1ukjD1 PRO 1508 HA 0.09 -0.07 0.42 -0.51 4.44 4.37 1ukjD1 PRO 1508 HB2 0.07 0.10 -0.00 -0.04 2.28 2.41 1ukjD1 PRO 1508 HB3 0.19 -0.08 0.06 -0.04 2.02 2.16 1ukjD1 PRO 1508 HG2 0.04 0.34 -0.25 -0.04 2.03 2.12 1ukjD1 PRO 1508 HG3 -0.11 -0.11 -0.02 -0.04 2.03 1.75 1ukjD1 PRO 1508 HD2 -0.02 0.35 0.15 -0.04 3.68 4.12 1ukjD1 PRO 1508 HD3 -0.05 -0.02 0.10 -0.04 3.65 3.63 1ukjD1 GLY 1509 H 0.09 0.02 0.18 -0.55 8.43 8.17 1ukjD1 GLY 1509 HA2 0.09 0.21 0.40 -0.51 4.01 4.20 1ukjD1 GLY 1509 HA3 0.09 -0.04 0.37 -0.51 4.01 3.92 1ukjD1 PHE 1510 H 0.24 0.20 0.16 -0.55 8.34 8.38 1ukjD1 PHE 1510 HA 0.01 0.15 0.32 -0.75 4.62 4.35 1ukjD1 PHE 1510 HB2 0.07 0.10 0.15 -0.04 3.15 3.44 1ukjD1 PHE 1510 HB3 0.09 -0.08 0.10 -0.04 3.06 3.12 1ukjD1 PHE 1510 HD2 0.01 0.01 -0.14 -0.04 7.28 7.12 1ukjD1 PHE 1510 HE2 -0.01 0.09 -0.15 -0.04 7.38 7.27 1ukjD1 PHE 1510 HZ 0.07 -0.11 -0.18 -0.04 7.32 7.07 1ukjD1 ALA 1511 H 0.19 0.06 -0.18 -0.55 8.40 7.93 1ukjD1 ALA 1511 HA 0.06 0.11 0.40 -0.75 4.34 4.16 1ukjD1 ALA 1511 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1ukjD1 THR 1512 H 0.05 0.12 -0.38 -0.55 8.28 7.52 1ukjD1 THR 1512 HA -0.02 0.09 0.51 -0.75 4.39 4.21 1ukjD1 THR 1512 HB 0.09 0.10 0.10 -0.04 4.32 4.56 1ukjD1 THR 1512 HG23 0.22 0.04 -0.06 -0.04 1.22 1.38 1ukjD1 ARG 1513 H -0.01 0.60 -0.08 -0.55 8.46 8.42 1ukjD1 ARG 1513 HA 0.06 0.11 0.35 -0.75 4.34 4.10 1ukjD1 ARG 1513 HB2 -0.17 0.07 -0.03 -0.04 1.90 1.73 1ukjD1 ARG 1513 HB3 -0.22 -0.09 -0.08 -0.04 1.80 1.37 1ukjD1 ARG 1513 HG2 -0.06 0.20 -0.00 -0.04 1.67 1.77 1ukjD1 ARG 1513 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.51 1ukjD1 ARG 1513 HD2 -0.28 -0.13 -0.07 -0.04 3.22 2.70 1ukjD1 ARG 1513 HD3 -0.11 -0.18 0.04 -0.04 3.22 2.93 1ukjD1 ALA 1514 H -0.19 0.48 -0.34 -0.55 8.40 7.80 1ukjD1 ALA 1514 HA -0.17 0.04 0.47 -0.75 4.34 3.92 1ukjD1 ALA 1514 HB3 -0.27 -0.01 0.06 -0.04 1.41 1.14 1ukjD1 ILE 1515 H -0.13 0.33 -0.51 -0.55 8.25 7.40 1ukjD1 ILE 1515 HA -0.12 0.17 0.99 -0.75 4.18 4.47 1ukjD1 ILE 1515 HB -0.44 0.12 0.19 -0.04 1.89 1.71 1ukjD1 ILE 1515 HG12 -0.12 -0.07 0.09 -0.04 1.49 1.35 1ukjD1 ILE 1515 HG13 -0.13 -0.05 -0.20 -0.04 1.21 0.80 1ukjD1 ILE 1515 HG23 -0.41 -0.03 -0.08 -0.04 0.93 0.36 1ukjD1 ILE 1515 HD13 -0.12 0.01 0.08 -0.04 0.88 0.81 1ukjD1 HIS 1516 H -0.05 0.36 0.16 -0.55 8.41 8.33 1ukjD1 HIS 1516 HA 0.09 0.21 0.96 -0.75 4.63 5.13 1ukjD1 HIS 1516 HB2 0.07 0.09 -0.26 -0.04 3.26 3.13 1ukjD1 HIS 1516 HB3 0.06 -0.03 0.01 -0.04 3.20 3.20 1ukjD1 HIS 1516 HD2 0.06 0.06 -0.08 -0.04 6.97 6.97 1ukjD1 HIS 1516 HE1 -0.03 -0.12 0.00 -0.04 7.75 7.56 1ukjD1 HIS 1517 H 0.14 0.28 0.05 -0.55 8.41 8.34 1ukjD1 HIS 1517 HA 0.06 0.01 0.29 -0.75 4.63 4.24 1ukjD1 HIS 1517 HB2 -0.02 0.07 0.21 -0.04 3.26 3.48 1ukjD1 HIS 1517 HB3 -0.03 -0.01 0.10 -0.04 3.20 3.22 1ukjD1 HIS 1517 HD2 0.02 -0.25 -0.14 -0.04 6.97 6.56 1ukjD1 HIS 1517 HE1 -0.01 0.10 -0.00 -0.04 7.75 7.79 1ukjD1 GLY 1518 H -0.19 0.03 0.19 -0.55 8.43 7.91 1ukjD1 GLY 1518 HA2 -0.20 -0.09 0.33 -0.51 4.01 3.54 1ukjD1 GLY 1518 HA3 -0.33 0.03 0.42 -0.51 4.01 3.61 1ukjD1 TYR 1519 H 0.06 0.58 -0.09 -0.55 8.29 8.29 1ukjD1 TYR 1519 HA -0.04 0.03 0.79 -0.75 4.56 4.58 1ukjD1 TYR 1519 HB2 -0.06 0.02 -0.26 -0.04 3.06 2.72 1ukjD1 TYR 1519 HB3 -0.00 0.13 -0.06 -0.04 2.98 3.01 1ukjD1 TYR 1519 HD2 -0.10 0.04 -0.03 -0.04 7.15 7.01 1ukjD1 TYR 1519 HE2 -0.39 0.18 -0.08 -0.04 6.85 6.52 1ukjD1 ASP 1520 H -0.41 0.18 0.01 -0.55 8.40 7.63 1ukjD1 ASP 1520 HA -0.30 0.30 0.87 -0.75 4.63 4.75 1ukjD1 ASP 1520 HB2 -0.10 0.07 -0.11 -0.04 2.71 2.53 1ukjD1 ASP 1520 HB3 -0.11 -0.10 0.12 -0.04 2.70 2.57 1ukjD1 PRO 1521 HA -0.18 0.20 0.25 -0.51 4.44 4.19 1ukjD1 PRO 1521 HB2 -0.06 -0.05 -0.11 -0.04 2.28 2.02 1ukjD1 PRO 1521 HB3 0.01 0.07 -0.54 -0.04 2.02 1.52 1ukjD1 PRO 1521 HG2 -0.05 0.02 -0.02 -0.04 2.03 1.93 1ukjD1 PRO 1521 HG3 0.03 0.29 -0.04 -0.04 2.03 2.27 1ukjD1 PRO 1521 HD2 -0.20 0.06 0.17 -0.04 3.68 3.66 1ukjD1 PRO 1521 HD3 -0.38 0.33 -0.00 -0.04 3.65 3.55 1ukjD1 GLN 1522 H -0.10 0.17 -0.33 -0.55 8.47 7.66 1ukjD1 GLN 1522 HA -0.02 0.03 0.29 -0.75 4.36 3.90 1ukjD1 GLN 1522 HB2 -0.06 0.00 0.03 -0.04 2.15 2.09 1ukjD1 GLN 1522 HB3 -0.04 0.05 -0.09 -0.04 2.02 1.89 1ukjD1 GLN 1522 HG2 -0.02 0.01 0.00 -0.04 2.40 2.35 1ukjD1 GLN 1522 HG3 -0.03 0.00 0.01 -0.04 2.39 2.34 1ukjD1 GLN 1522 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 1ukjD1 GLN 1522 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.57 1ukjD1 ASP 1523 H -0.04 0.53 -0.31 -0.55 8.40 8.03 1ukjD1 ASP 1523 HA -0.06 0.07 0.54 -0.75 4.63 4.43 1ukjD1 ASP 1523 HB2 0.11 0.08 0.04 -0.04 2.71 2.90 1ukjD1 ASP 1523 HB3 -0.10 -0.03 0.14 -0.04 2.70 2.68 1ukjD1 HIS 1524 H 0.10 0.72 -0.34 -0.55 8.41 8.34 1ukjD1 HIS 1524 HA 0.07 0.17 0.89 -0.75 4.63 5.01 1ukjD1 HIS 1524 HB2 0.19 0.04 0.10 -0.04 3.26 3.56 1ukjD1 HIS 1524 HB3 0.18 -0.02 0.18 -0.04 3.20 3.49 1ukjD1 HIS 1524 HD2 0.26 -0.04 0.00 -0.04 6.97 7.15 1ukjD1 HIS 1524 HE1 0.09 -0.01 -0.05 -0.04 7.75 7.73 1ukjD1 GLY 1525 H 0.02 0.24 -0.10 -0.55 8.43 8.05 1ukjD1 GLY 1525 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 1ukjD1 GLY 1525 HA3 0.05 0.05 0.37 -0.51 4.01 3.96 1ukjD1 GLY 1526 H 0.05 0.40 -0.46 -0.55 8.43 7.88 1ukjD1 GLY 1526 HA2 0.01 -0.16 -0.24 -0.51 4.01 3.11 1ukjD1 GLY 1526 HA3 0.02 0.03 0.28 -0.51 4.01 3.82 1ukjD1 ALA 1527 H 0.13 0.34 -0.24 -0.55 8.40 8.08 1ukjD1 ALA 1527 HA 0.07 0.03 0.59 -0.75 4.34 4.27 1ukjD1 ALA 1527 HB3 0.11 0.02 0.00 -0.04 1.41 1.51 1ukjD1 LEU 1528 H 0.06 0.13 0.13 -0.55 8.37 8.14 1ukjD1 LEU 1528 HA 0.11 0.02 0.28 -0.75 4.35 4.01 1ukjD1 LEU 1528 HB2 0.04 -0.02 0.17 -0.04 1.64 1.79 1ukjD1 LEU 1528 HB3 0.05 -0.01 0.05 -0.04 1.64 1.68 1ukjD1 LEU 1528 HG 0.03 -0.02 0.04 -0.04 1.64 1.64 1ukjD1 LEU 1528 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1ukjD1 LEU 1528 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1ukjD1 VAL 1529 H 0.04 0.01 -0.11 -0.55 8.24 7.63 1ukjD1 VAL 1529 HA -0.05 0.25 0.75 -0.75 4.13 4.33 1ukjD1 VAL 1529 HB -0.05 0.05 0.02 -0.04 2.12 2.10 1ukjD1 VAL 1529 HG13 -0.00 -0.03 -0.00 -0.04 0.97 0.89 1ukjD1 VAL 1529 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.65 1ukjD1 PRO 1530 HA -0.19 0.12 0.34 -0.51 4.44 4.20 1ukjD1 PRO 1530 HB2 -0.30 -0.01 -0.09 -0.04 2.28 1.84 1ukjD1 PRO 1530 HB3 -0.98 0.02 0.04 -0.04 2.02 1.06 1ukjD1 PRO 1530 HG2 -0.30 -0.06 0.01 -0.04 2.03 1.64 1ukjD1 PRO 1530 HG3 -0.61 0.07 0.01 -0.04 2.03 1.46 1ukjD1 PRO 1530 HD2 -0.27 0.05 0.19 -0.04 3.68 3.61 1ukjD1 PRO 1530 HD3 -0.85 0.26 0.13 -0.04 3.65 3.15 1ukjD1 PRO 1531 HA -0.03 0.05 0.52 -0.51 4.44 4.47 1ukjD1 PRO 1531 HB2 -0.12 -0.01 -0.07 -0.04 2.28 2.04 1ukjD1 PRO 1531 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 1ukjD1 PRO 1531 HG2 0.23 -0.05 0.04 -0.04 2.03 2.20 1ukjD1 PRO 1531 HG3 0.13 0.07 0.06 -0.04 2.03 2.25 1ukjD1 PRO 1531 HD2 0.06 0.04 0.19 -0.04 3.68 3.93 1ukjD1 PRO 1531 HD3 0.12 0.22 0.16 -0.04 3.65 4.11 1ukjD1 VAL 1532 H -0.03 0.14 0.14 -0.55 8.24 7.93 1ukjD1 VAL 1532 HA 0.07 0.09 0.60 -0.75 4.13 4.13 1ukjD1 VAL 1532 HB -0.02 0.12 0.03 -0.04 2.12 2.21 1ukjD1 VAL 1532 HG13 -0.01 -0.01 0.12 -0.04 0.97 1.03 1ukjD1 VAL 1532 HG23 0.03 -0.03 -0.30 -0.04 0.95 0.60 1ukjD1 TYR 1533 H 0.32 0.12 0.10 -0.55 8.29 8.29 1ukjD1 TYR 1533 HA -0.01 0.20 0.53 -0.75 4.56 4.53 1ukjD1 TYR 1533 HB2 0.03 -0.23 0.27 -0.04 3.06 3.08 1ukjD1 TYR 1533 HB3 0.09 0.03 0.20 -0.04 2.98 3.26 1ukjD1 TYR 1533 HD2 0.10 0.05 -0.00 -0.04 7.15 7.26 1ukjD1 TYR 1533 HE2 0.11 0.06 -0.02 -0.04 6.85 6.96 1ukjD1 GLN 1534 H -0.01 0.52 -0.16 -0.55 8.47 8.27 1ukjD1 GLN 1534 HA 0.01 0.02 0.53 -0.75 4.36 4.17 1ukjD1 GLN 1534 HB2 0.02 -0.07 -0.00 -0.04 2.15 2.06 1ukjD1 GLN 1534 HB3 -0.02 0.08 0.19 -0.04 2.02 2.23 1ukjD1 GLN 1534 HG2 -0.02 0.03 0.05 -0.04 2.40 2.42 1ukjD1 GLN 1534 HG3 -0.03 0.04 -0.03 -0.04 2.39 2.33 1ukjD1 GLN 1534 HE21 -0.00 -0.08 0.02 -0.04 6.97 6.86 1ukjD1 GLN 1534 HE22 -0.02 0.06 -0.06 -0.04 7.69 7.62 1ukjD1 THR 1535 H -0.03 0.57 0.17 -0.55 8.28 8.44 1ukjD1 THR 1535 HA -0.12 0.11 0.73 -0.75 4.39 4.35 1ukjD1 THR 1535 HB -0.17 0.03 -0.23 -0.04 4.32 3.91 1ukjD1 THR 1535 HG23 -0.48 0.01 -0.16 -0.04 1.22 0.54 1ukjD1 ALA 1536 H -0.13 0.14 0.16 -0.55 8.40 8.03 1ukjD1 ALA 1536 HA -0.19 0.13 0.76 -0.75 4.34 4.30 1ukjD1 ALA 1536 HB3 -0.10 0.02 0.10 -0.04 1.41 1.38 1ukjD1 THR 1537 H -0.18 0.07 0.08 -0.55 8.28 7.70 1ukjD1 THR 1537 HA 0.12 0.28 1.12 -0.75 4.39 5.15 1ukjD1 THR 1537 HB 0.24 0.05 0.03 -0.04 4.32 4.60 1ukjD1 THR 1537 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 1ukjD1 PHE 1538 H 0.25 0.55 0.15 -0.55 8.34 8.74 1ukjD1 PHE 1538 HA -0.01 0.10 0.80 -0.75 4.62 4.76 1ukjD1 PHE 1538 HB2 0.06 -0.03 -0.41 -0.04 3.15 2.73 1ukjD1 PHE 1538 HB3 0.05 0.09 -0.12 -0.04 3.06 3.04 1ukjD1 PHE 1538 HD2 0.03 -0.02 -0.28 -0.04 7.28 6.97 1ukjD1 PHE 1538 HE2 -0.04 0.00 -0.10 -0.04 7.38 7.20 1ukjD1 PHE 1538 HZ -0.12 -0.03 0.04 -0.04 7.32 7.16 1ukjD1 THR 1539 H -0.00 0.10 0.10 -0.55 8.28 7.94 1ukjD1 THR 1539 HA -0.32 0.15 0.70 -0.75 4.39 4.17 1ukjD1 THR 1539 HB -0.05 0.03 0.09 -0.04 4.32 4.35 1ukjD1 THR 1539 HG23 -0.04 -0.00 -0.03 -0.04 1.22 1.11 1ukjD1 PHE 1540 H -0.09 0.15 0.18 -0.55 8.34 8.03 1ukjD1 PHE 1540 HA 0.05 0.23 0.84 -0.75 4.62 4.99 1ukjD1 PHE 1540 HB2 0.12 -0.03 0.03 -0.04 3.15 3.24 1ukjD1 PHE 1540 HB3 0.23 -0.07 0.12 -0.04 3.06 3.31 1ukjD1 PHE 1540 HD2 0.28 0.00 -0.04 -0.04 7.28 7.48 1ukjD1 PHE 1540 HE2 0.18 0.10 0.00 -0.04 7.38 7.62 1ukjD1 PHE 1540 HZ -0.15 -0.02 0.04 -0.04 7.32 7.14 1ukjD1 PRO 1541 HA 0.00 0.13 0.52 -0.51 4.44 4.59 1ukjD1 PRO 1541 HB2 -0.06 0.02 0.01 -0.04 2.28 2.21 1ukjD1 PRO 1541 HB3 -0.12 0.07 0.08 -0.04 2.02 2.01 1ukjD1 PRO 1541 HG2 -0.14 -0.08 0.07 -0.04 2.03 1.85 1ukjD1 PRO 1541 HG3 -0.54 0.10 0.07 -0.04 2.03 1.61 1ukjD1 PRO 1541 HD2 -0.08 0.04 0.23 -0.04 3.68 3.83 1ukjD1 PRO 1541 HD3 -0.43 0.25 0.20 -0.04 3.65 3.63 1ukjD1 THR 1542 H 0.13 0.23 0.03 -0.55 8.28 8.12 1ukjD1 THR 1542 HA 0.07 0.23 0.57 -0.75 4.39 4.51 1ukjD1 THR 1542 HB 0.06 -0.07 0.16 -0.04 4.32 4.43 1ukjD1 THR 1542 HG23 0.03 0.04 -0.18 -0.04 1.22 1.08 1ukjD1 VAL 1543 H 0.07 0.23 0.14 -0.55 8.24 8.13 1ukjD1 VAL 1543 HA 0.09 0.14 0.47 -0.75 4.13 4.08 1ukjD1 VAL 1543 HB 0.05 -0.00 0.16 -0.04 2.12 2.28 1ukjD1 VAL 1543 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1ukjD1 VAL 1543 HG23 0.07 0.03 0.04 -0.04 0.95 1.05 1ukjD1 GLU 1544 H 0.04 0.07 -0.10 -0.55 8.60 8.07 1ukjD1 GLU 1544 HA -0.00 0.13 0.39 -0.75 4.29 4.05 1ukjD1 GLU 1544 HB2 0.05 -0.08 0.08 -0.04 2.09 2.10 1ukjD1 GLU 1544 HB3 0.02 0.08 -0.06 -0.04 1.99 2.00 1ukjD1 GLU 1544 HG2 0.02 0.07 0.02 -0.04 2.34 2.40 1ukjD1 GLU 1544 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 1ukjD1 TYR 1545 H 0.14 0.05 -0.22 -0.55 8.29 7.70 1ukjD1 TYR 1545 HA -0.07 0.07 0.30 -0.75 4.56 4.11 1ukjD1 TYR 1545 HB2 0.01 -0.00 0.07 -0.04 3.06 3.09 1ukjD1 TYR 1545 HB3 0.02 -0.01 0.11 -0.04 2.98 3.06 1ukjD1 TYR 1545 HD2 0.08 -0.01 -0.14 -0.04 7.15 7.04 1ukjD1 TYR 1545 HE2 0.16 0.07 -0.06 -0.04 6.85 6.98 1ukjD1 GLY 1546 H -0.08 0.31 -0.23 -0.55 8.43 7.88 1ukjD1 GLY 1546 HA2 -1.95 0.07 0.35 -0.51 4.01 1.97 1ukjD1 GLY 1546 HA3 -1.27 0.05 0.29 -0.51 4.01 2.57 1ukjD1 ALA 1547 H -0.17 0.39 -0.36 -0.55 8.40 7.71 1ukjD1 ALA 1547 HA 0.10 0.03 0.44 -0.75 4.34 4.16 1ukjD1 ALA 1547 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 1ukjD1 ALA 1548 H -0.14 0.63 0.10 -0.55 8.40 8.45 1ukjD1 ALA 1548 HA -0.10 -0.01 0.27 -0.75 4.34 3.74 1ukjD1 ALA 1548 HB3 -0.17 0.00 -0.01 -0.04 1.41 1.19 1ukjD1 CYS 1549 H -0.45 0.43 -0.81 -0.55 8.50 7.13 1ukjD1 CYS 1549 HA -0.28 0.21 0.43 -0.75 4.58 4.19 1ukjD1 CYS 1549 HB2 -0.74 0.19 0.11 -0.04 2.97 2.49 1ukjD1 CYS 1549 HB3 -0.40 -0.04 -0.13 -0.04 2.97 2.37 1ukjD1 PHE 1550 H -0.48 0.51 0.15 -0.55 8.34 7.97 1ukjD1 PHE 1550 HA -0.18 -0.01 0.41 -0.75 4.62 4.09 1ukjD1 PHE 1550 HB2 -0.20 0.06 0.20 -0.04 3.15 3.17 1ukjD1 PHE 1550 HB3 -0.18 -0.06 0.12 -0.04 3.06 2.90 1ukjD1 PHE 1550 HD2 -0.46 -0.04 -0.03 -0.04 7.28 6.72 1ukjD1 PHE 1550 HE2 -0.79 -0.08 -0.03 -0.04 7.38 6.43 1ukjD1 PHE 1550 HZ 0.06 -0.04 0.01 -0.04 7.32 7.31 1ukjD1 ALA 1551 H -0.05 0.26 -0.84 -0.55 8.40 7.22 1ukjD1 ALA 1551 HA 0.01 0.19 0.84 -0.75 4.34 4.63 1ukjD1 ALA 1551 HB3 -0.02 -0.03 0.03 -0.04 1.41 1.34 1ukjD1 GLY 1552 H -0.03 0.64 -0.20 -0.55 8.43 8.29 1ukjD1 GLY 1552 HA2 -0.03 0.07 0.38 -0.51 4.01 3.92 1ukjD1 GLY 1552 HA3 -0.02 -0.02 0.31 -0.51 4.01 3.78 1ukjD1 GLU 1553 H -0.06 0.11 -0.91 -0.55 8.60 7.20 1ukjD1 GLU 1553 HA -0.04 -0.00 0.39 -0.75 4.29 3.88 1ukjD1 GLU 1553 HB2 -0.08 -0.08 0.02 -0.04 2.09 1.90 1ukjD1 GLU 1553 HB3 -0.04 -0.08 0.07 -0.04 1.99 1.90 1ukjD1 GLU 1553 HG2 -0.03 0.02 0.07 -0.04 2.34 2.35 1ukjD1 GLU 1553 HG3 -0.05 0.09 0.00 -0.04 2.34 2.34 1ukjD1 GLN 1554 H -0.14 0.51 -0.33 -0.55 8.47 7.96 1ukjD1 GLN 1554 HA -0.09 0.15 0.85 -0.75 4.36 4.52 1ukjD1 GLN 1554 HB2 -0.25 -0.12 -0.30 -0.04 2.15 1.43 1ukjD1 GLN 1554 HB3 -0.44 0.01 -0.31 -0.04 2.02 1.23 1ukjD1 GLN 1554 HG2 -0.16 -0.09 -0.09 -0.04 2.40 2.02 1ukjD1 GLN 1554 HG3 -0.08 0.03 0.00 -0.04 2.39 2.31 1ukjD1 GLN 1554 HE21 -0.04 0.02 -0.13 -0.04 6.97 6.78 1ukjD1 GLN 1554 HE22 -0.09 -0.12 -0.29 -0.04 7.69 7.15 1ukjD1 ALA 1555 H -0.07 0.13 0.10 -0.55 8.40 8.01 1ukjD1 ALA 1555 HA -0.12 0.20 0.86 -0.75 4.34 4.52 1ukjD1 ALA 1555 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 1ukjD1 GLY 1556 H -0.20 0.45 0.23 -0.55 8.43 8.36 1ukjD1 GLY 1556 HA2 -0.06 0.03 0.33 -0.51 4.01 3.80 1ukjD1 GLY 1556 HA3 0.09 0.06 0.33 -0.51 4.01 3.98 1ukjD1 HIS 1557 H 0.13 0.16 0.11 -0.55 8.41 8.26 1ukjD1 HIS 1557 HA -0.29 0.27 1.00 -0.75 4.63 4.85 1ukjD1 HIS 1557 HB2 -1.24 -0.02 -0.04 -0.04 3.26 1.93 1ukjD1 HIS 1557 HB3 -0.94 -0.05 0.10 -0.04 3.20 2.27 1ukjD1 HIS 1557 HD2 -0.43 0.23 -0.50 -0.04 6.97 6.23 1ukjD1 HIS 1557 HE1 -0.20 0.04 -0.13 -0.04 7.75 7.41 1ukjD1 PHE 1558 H -0.28 -0.04 0.22 -0.55 8.34 7.69 1ukjD1 PHE 1558 HA 0.17 0.25 0.63 -0.75 4.62 4.91 1ukjD1 PHE 1558 HB2 0.40 -0.01 0.10 -0.04 3.15 3.60 1ukjD1 PHE 1558 HB3 0.42 0.14 -0.02 -0.04 3.06 3.56 1ukjD1 PHE 1558 HD2 0.16 0.02 -0.26 -0.04 7.28 7.16 1ukjD1 PHE 1558 HE2 0.13 0.05 -0.03 -0.04 7.38 7.49 1ukjD1 PHE 1558 HZ 0.17 0.06 0.01 -0.04 7.32 7.52 1ukjD1 TYR 1559 H -0.33 0.11 0.27 -0.55 8.29 7.79 1ukjD1 TYR 1559 HA 0.24 0.33 0.98 -0.75 4.56 5.36 1ukjD1 TYR 1559 HB2 0.51 0.07 -0.21 -0.04 3.06 3.39 1ukjD1 TYR 1559 HB3 0.21 -0.09 0.17 -0.04 2.98 3.22 1ukjD1 TYR 1559 HD2 0.15 0.01 0.11 -0.04 7.15 7.38 1ukjD1 TYR 1559 HE2 0.07 0.01 -0.02 -0.04 6.85 6.87 1ukjD1 SER 1560 H -0.17 0.69 0.27 -0.55 8.46 8.70 1ukjD1 SER 1560 HA 0.02 0.11 0.17 -0.75 4.49 4.04 1ukjD1 SER 1560 HB2 -0.16 0.01 0.23 -0.04 3.95 4.00 1ukjD1 SER 1560 HB3 -0.03 -0.06 0.21 -0.04 3.93 4.01 1ukjD1 ARG 1561 H -0.08 0.04 -0.64 -0.55 8.46 7.22 1ukjD1 ARG 1561 HA -0.01 0.15 0.75 -0.75 4.34 4.48 1ukjD1 ARG 1561 HB2 0.08 -0.01 0.01 -0.04 1.90 1.94 1ukjD1 ARG 1561 HB3 0.38 -0.05 0.03 -0.04 1.80 2.11 1ukjD1 ARG 1561 HG2 0.20 0.03 -0.18 -0.04 1.67 1.68 1ukjD1 ARG 1561 HG3 0.10 -0.00 -0.12 -0.04 1.67 1.61 1ukjD1 ARG 1561 HD2 0.10 0.18 -0.00 -0.04 3.22 3.45 1ukjD1 ARG 1561 HD3 0.10 -0.07 -0.01 -0.04 3.22 3.20 1ukjD1 ILE 1562 H 0.09 0.15 0.10 -0.55 8.25 8.04 1ukjD1 ILE 1562 HA 0.07 0.19 0.69 -0.75 4.18 4.38 1ukjD1 ILE 1562 HB -0.05 -0.03 0.23 -0.04 1.89 2.01 1ukjD1 ILE 1562 HG12 0.31 0.03 0.03 -0.04 1.49 1.82 1ukjD1 ILE 1562 HG13 0.16 0.08 -0.00 -0.04 1.21 1.40 1ukjD1 ILE 1562 HG23 0.06 0.01 -0.13 -0.04 0.93 0.82 1ukjD1 ILE 1562 HD13 0.36 -0.04 -0.03 -0.04 0.88 1.13 1ukjD1 SER 1563 H -0.10 0.38 0.16 -0.55 8.46 8.35 1ukjD1 SER 1563 HA -0.03 0.08 0.52 -0.75 4.49 4.30 1ukjD1 SER 1563 HB2 -0.09 0.17 -0.16 -0.04 3.95 3.83 1ukjD1 SER 1563 HB3 -0.22 -0.06 0.01 -0.04 3.93 3.62 1ukjD1 ASN 1564 H -0.02 0.22 0.13 -0.55 8.53 8.31 1ukjD1 ASN 1564 HA -0.19 0.23 0.86 -0.75 4.76 4.90 1ukjD1 ASN 1564 HB2 0.03 0.12 0.07 -0.04 2.88 3.06 1ukjD1 ASN 1564 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.81 1ukjD1 ASN 1564 HD21 0.15 0.31 0.25 -0.04 7.03 7.70 1ukjD1 ASN 1564 HD22 0.15 0.11 0.19 -0.04 7.74 8.14 1ukjD1 PRO 1565 HA -0.20 0.14 0.48 -0.51 4.44 4.36 1ukjD1 PRO 1565 HB2 -0.85 0.02 0.11 -0.04 2.28 1.52 1ukjD1 PRO 1565 HB3 -0.54 0.12 0.07 -0.04 2.02 1.62 1ukjD1 PRO 1565 HG2 -0.80 0.08 0.09 -0.04 2.03 1.35 1ukjD1 PRO 1565 HG3 -1.37 0.08 0.03 -0.04 2.03 0.73 1ukjD1 PRO 1565 HD2 -0.07 0.10 0.26 -0.04 3.68 3.92 1ukjD1 PRO 1565 HD3 -0.73 0.19 0.22 -0.04 3.65 3.28 1ukjD1 THR 1566 H -0.11 0.15 0.05 -0.55 8.28 7.82 1ukjD1 THR 1566 HA -0.07 0.18 0.37 -0.75 4.39 4.12 1ukjD1 THR 1566 HB 0.02 -0.04 0.08 -0.04 4.32 4.34 1ukjD1 THR 1566 HG23 -0.02 0.04 -0.12 -0.04 1.22 1.09 1ukjD1 LEU 1567 H -0.04 0.06 -0.36 -0.55 8.37 7.49 1ukjD1 LEU 1567 HA -0.02 0.04 0.40 -0.75 4.35 4.01 1ukjD1 LEU 1567 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 1ukjD1 LEU 1567 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 1ukjD1 LEU 1567 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 1ukjD1 LEU 1567 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.72 1ukjD1 LEU 1567 HD23 0.00 0.07 -0.00 -0.04 0.89 0.92 1ukjD1 ASN 1568 H -0.05 0.41 -0.20 -0.55 8.53 8.14 1ukjD1 ASN 1568 HA -0.02 -0.02 0.36 -0.75 4.76 4.33 1ukjD1 ASN 1568 HB2 -0.05 0.24 0.33 -0.04 2.88 3.37 1ukjD1 ASN 1568 HB3 -0.02 -0.01 -0.00 -0.04 2.79 2.72 1ukjD1 ASN 1568 HD21 0.05 -0.01 -0.12 -0.04 7.03 6.92 1ukjD1 ASN 1568 HD22 0.06 0.01 -0.05 -0.04 7.74 7.71 1ukjD1 LEU 1569 H -0.06 0.45 -0.15 -0.55 8.37 8.06 1ukjD1 LEU 1569 HA -0.05 0.08 0.40 -0.75 4.35 4.03 1ukjD1 LEU 1569 HB2 -0.09 0.00 0.10 -0.04 1.64 1.61 1ukjD1 LEU 1569 HB3 -0.09 0.02 0.11 -0.04 1.64 1.64 1ukjD1 LEU 1569 HG -0.08 -0.00 -0.23 -0.04 1.64 1.29 1ukjD1 LEU 1569 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1ukjD1 LEU 1569 HD23 -0.26 -0.00 -0.06 -0.04 0.89 0.52 1ukjD1 LEU 1570 H -0.05 0.35 -0.12 -0.55 8.37 8.01 1ukjD1 LEU 1570 HA -0.03 0.06 0.35 -0.75 4.35 3.97 1ukjD1 LEU 1570 HB2 -0.04 0.03 0.09 -0.04 1.64 1.68 1ukjD1 LEU 1570 HB3 -0.03 0.19 0.19 -0.04 1.64 1.95 1ukjD1 LEU 1570 HG -0.01 -0.04 -0.23 -0.04 1.64 1.31 1ukjD1 LEU 1570 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1ukjD1 LEU 1570 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1ukjD1 GLU 1571 H -0.02 0.54 -0.38 -0.55 8.60 8.20 1ukjD1 GLU 1571 HA 0.01 -0.08 0.36 -0.75 4.29 3.82 1ukjD1 GLU 1571 HB2 -0.00 0.21 0.11 -0.04 2.09 2.36 1ukjD1 GLU 1571 HB3 0.01 -0.01 -0.19 -0.04 1.99 1.75 1ukjD1 GLU 1571 HG2 0.01 -0.21 -0.27 -0.04 2.34 1.83 1ukjD1 GLU 1571 HG3 -0.00 0.11 -0.07 -0.04 2.34 2.33 1ukjD1 ALA 1572 H -0.01 0.65 0.03 -0.55 8.40 8.52 1ukjD1 ALA 1572 HA 0.04 -0.00 0.49 -0.75 4.34 4.12 1ukjD1 ALA 1572 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1ukjD1 ARG 1573 H 0.02 0.70 -0.16 -0.55 8.46 8.47 1ukjD1 ARG 1573 HA 0.30 0.03 0.38 -0.75 4.34 4.30 1ukjD1 ARG 1573 HB2 -0.00 0.06 0.13 -0.04 1.90 2.05 1ukjD1 ARG 1573 HB3 -0.01 -0.05 -0.08 -0.04 1.80 1.62 1ukjD1 ARG 1573 HG2 0.08 0.03 -0.03 -0.04 1.67 1.71 1ukjD1 ARG 1573 HG3 -0.01 0.00 -0.13 -0.04 1.67 1.49 1ukjD1 ARG 1573 HD2 -0.04 -0.08 -0.08 -0.04 3.22 2.98 1ukjD1 ARG 1573 HD3 0.01 0.08 -0.12 -0.04 3.22 3.16 1ukjD1 MET 1574 H 0.01 0.71 0.01 -0.55 8.47 8.65 1ukjD1 MET 1574 HA -0.03 0.01 0.32 -0.75 4.52 4.07 1ukjD1 MET 1574 HB2 0.01 0.07 0.07 -0.04 2.15 2.25 1ukjD1 MET 1574 HB3 0.00 -0.10 -0.07 -0.04 2.03 1.82 1ukjD1 MET 1574 HG2 -0.02 0.19 0.04 -0.04 2.63 2.79 1ukjD1 MET 1574 HG3 -0.02 -0.12 -0.07 -0.04 2.56 2.31 1ukjD1 MET 1574 HE3 -0.18 -0.03 -0.04 -0.04 2.10 1.81 1ukjD1 ALA 1575 H 0.04 0.40 -0.59 -0.55 8.40 7.70 1ukjD1 ALA 1575 HA 0.03 -0.07 0.29 -0.75 4.34 3.84 1ukjD1 ALA 1575 HB3 0.04 0.07 -0.21 -0.04 1.41 1.28 1ukjD1 SER 1576 H 0.04 0.48 -0.16 -0.55 8.46 8.27 1ukjD1 SER 1576 HA -0.10 -0.01 0.36 -0.75 4.49 3.99 1ukjD1 SER 1576 HB2 -0.33 0.10 0.17 -0.04 3.95 3.86 1ukjD1 SER 1576 HB3 -0.24 0.15 0.14 -0.04 3.93 3.93 1ukjD1 LEU 1577 H -0.10 0.56 -0.12 -0.55 8.37 8.16 1ukjD1 LEU 1577 HA -0.18 0.03 0.31 -0.75 4.35 3.76 1ukjD1 LEU 1577 HB2 -0.06 0.01 0.04 -0.04 1.64 1.60 1ukjD1 LEU 1577 HB3 -0.01 -0.08 -0.06 -0.04 1.64 1.45 1ukjD1 LEU 1577 HG -0.24 0.19 -0.07 -0.04 1.64 1.47 1ukjD1 LEU 1577 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.59 1ukjD1 LEU 1577 HD23 -1.25 -0.02 -0.11 -0.04 0.89 -0.52 1ukjD1 GLU 1578 H 0.02 0.42 -0.38 -0.55 8.60 8.12 1ukjD1 GLU 1578 HA 0.10 0.05 0.55 -0.75 4.29 4.24 1ukjD1 GLU 1578 HB2 0.06 0.19 0.14 -0.04 2.09 2.44 1ukjD1 GLU 1578 HB3 0.07 -0.14 -0.03 -0.04 1.99 1.86 1ukjD1 GLU 1578 HG2 0.10 -0.00 -0.01 -0.04 2.34 2.39 1ukjD1 GLU 1578 HG3 0.16 -0.10 -0.05 -0.04 2.34 2.31 1ukjD1 GLY 1579 H 0.01 0.43 -0.28 -0.55 8.43 8.05 1ukjD1 GLY 1579 HA2 0.00 0.02 0.28 -0.51 4.01 3.81 1ukjD1 GLY 1579 HA3 0.02 0.02 0.49 -0.51 4.01 4.04 1ukjD1 GLY 1580 H 0.02 0.43 -0.03 -0.55 8.43 8.31 1ukjD1 GLY 1580 HA2 0.02 0.20 0.77 -0.51 4.01 4.49 1ukjD1 GLY 1580 HA3 0.02 -0.07 0.17 -0.51 4.01 3.62 1ukjD1 GLU 1581 H 0.02 0.06 0.00 -0.55 8.60 8.14 1ukjD1 GLU 1581 HA 0.02 0.15 0.52 -0.75 4.29 4.23 1ukjD1 GLU 1581 HB2 0.02 -0.11 0.08 -0.04 2.09 2.03 1ukjD1 GLU 1581 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1ukjD1 GLU 1581 HG2 0.02 0.10 0.01 -0.04 2.34 2.42 1ukjD1 GLU 1581 HG3 0.02 -0.01 0.09 -0.04 2.34 2.40 1ukjD1 ALA 1582 H 0.02 0.61 0.18 -0.55 8.40 8.67 1ukjD1 ALA 1582 HA 0.03 0.19 0.78 -0.75 4.34 4.58 1ukjD1 ALA 1582 HB3 0.02 0.03 -0.11 -0.04 1.41 1.31 1ukjD1 GLY 1583 H 0.02 0.22 0.17 -0.55 8.43 8.29 1ukjD1 GLY 1583 HA2 0.03 0.30 1.08 -0.51 4.01 4.91 1ukjD1 GLY 1583 HA3 0.03 0.04 0.39 -0.51 4.01 3.96 1ukjD1 LEU 1584 H 0.03 0.31 0.30 -0.55 8.37 8.47 1ukjD1 LEU 1584 HA 0.01 0.09 0.65 -0.75 4.35 4.34 1ukjD1 LEU 1584 HB2 0.02 0.14 -0.20 -0.04 1.64 1.56 1ukjD1 LEU 1584 HB3 0.03 -0.08 -0.04 -0.04 1.64 1.51 1ukjD1 LEU 1584 HG 0.03 0.00 -0.36 -0.04 1.64 1.27 1ukjD1 LEU 1584 HD13 0.02 0.01 0.06 -0.04 0.93 0.97 1ukjD1 LEU 1584 HD23 0.03 0.00 -0.16 -0.04 0.89 0.73 1ukjD1 ALA 1585 H 0.01 0.18 0.12 -0.55 8.40 8.16 1ukjD1 ALA 1585 HA 0.02 0.22 0.99 -0.75 4.34 4.81 1ukjD1 ALA 1585 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1ukjD1 LEU 1586 H 0.02 0.48 0.23 -0.55 8.37 8.55 1ukjD1 LEU 1586 HA 0.02 0.31 0.96 -0.75 4.35 4.89 1ukjD1 LEU 1586 HB2 0.02 -0.13 -0.18 -0.04 1.64 1.31 1ukjD1 LEU 1586 HB3 0.02 0.04 -0.04 -0.04 1.64 1.62 1ukjD1 LEU 1586 HG 0.03 0.19 -0.59 -0.04 1.64 1.23 1ukjD1 LEU 1586 HD13 0.03 -0.03 -0.34 -0.04 0.93 0.55 1ukjD1 LEU 1586 HD23 0.03 0.07 -0.19 -0.04 0.89 0.76 1ukjD1 ALA 1587 H 0.02 0.88 -0.10 -0.55 8.40 8.65 1ukjD1 ALA 1587 HA 0.02 0.03 0.11 -0.75 4.34 3.75 1ukjD1 ALA 1587 HB3 0.02 0.04 -0.18 -0.04 1.41 1.25 1ukjD1 SER 1588 H 0.02 0.15 -0.68 -0.55 8.46 7.41 1ukjD1 SER 1588 HA 0.02 0.08 -0.09 -0.75 4.49 3.75 1ukjD1 SER 1588 HB2 0.03 -0.03 0.07 -0.04 3.95 3.97 1ukjD1 SER 1588 HB3 0.03 0.32 -0.55 -0.04 3.93 3.69 1ukjD1 GLY 1589 H 0.01 0.21 0.10 -0.55 8.43 8.20 1ukjD1 GLY 1589 HA2 0.01 0.22 0.64 -0.51 4.01 4.37 1ukjD1 GLY 1589 HA3 -0.02 0.03 0.41 -0.51 4.01 3.92 1ukjD1 MET 1590 H 0.01 0.13 -0.14 -0.55 8.47 7.93 1ukjD1 MET 1590 HA -0.04 0.08 0.39 -0.75 4.52 4.20 1ukjD1 MET 1590 HB2 0.01 0.01 -0.01 -0.04 2.15 2.13 1ukjD1 MET 1590 HB3 -0.05 0.12 -0.09 -0.04 2.03 1.96 1ukjD1 MET 1590 HG2 0.10 -0.06 -0.02 -0.04 2.63 2.60 1ukjD1 MET 1590 HG3 0.09 0.11 -0.05 -0.04 2.56 2.66 1ukjD1 MET 1590 HE3 -0.06 0.04 -0.14 -0.04 2.10 1.90 1ukjD1 GLY 1591 H -0.00 0.00 -0.48 -0.55 8.43 7.41 1ukjD1 GLY 1591 HA2 -0.01 0.12 0.25 -0.51 4.01 3.86 1ukjD1 GLY 1591 HA3 0.01 0.01 0.14 -0.51 4.01 3.66 1ukjD1 ALA 1592 H -0.00 0.19 -0.66 -0.55 8.40 7.38 1ukjD1 ALA 1592 HA 0.02 0.14 0.41 -0.75 4.34 4.16 1ukjD1 ALA 1592 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1ukjD1 ILE 1593 H -0.02 0.44 0.01 -0.55 8.25 8.13 1ukjD1 ILE 1593 HA 0.01 0.03 0.30 -0.75 4.18 3.77 1ukjD1 ILE 1593 HB -0.12 -0.01 0.18 -0.04 1.89 1.90 1ukjD1 ILE 1593 HG12 0.16 -0.00 -0.03 -0.04 1.49 1.57 1ukjD1 ILE 1593 HG13 0.03 0.07 0.05 -0.04 1.21 1.32 1ukjD1 ILE 1593 HG23 -0.17 0.00 -0.19 -0.04 0.93 0.54 1ukjD1 ILE 1593 HD13 0.06 -0.05 -0.13 -0.04 0.88 0.72 1ukjD1 THR 1594 H -0.27 0.63 -0.03 -0.55 8.28 8.07 1ukjD1 THR 1594 HA -0.66 0.01 0.29 -0.75 4.39 3.27 1ukjD1 THR 1594 HB -0.55 0.02 -0.04 -0.04 4.32 3.71 1ukjD1 THR 1594 HG23 -0.89 0.06 -0.01 -0.04 1.22 0.35 1ukjD1 SER 1595 H 0.01 0.28 -0.47 -0.55 8.46 7.72 1ukjD1 SER 1595 HA 0.21 0.08 0.27 -0.75 4.49 4.30 1ukjD1 SER 1595 HB2 0.05 0.08 0.08 -0.04 3.95 4.12 1ukjD1 SER 1595 HB3 0.07 -0.08 -0.15 -0.04 3.93 3.74 1ukjD1 THR 1596 H 0.03 0.52 -0.31 -0.55 8.28 7.96 1ukjD1 THR 1596 HA 0.06 0.02 0.36 -0.75 4.39 4.08 1ukjD1 THR 1596 HB 0.04 0.03 0.04 -0.04 4.32 4.39 1ukjD1 THR 1596 HG23 0.05 -0.03 -0.15 -0.04 1.22 1.05 1ukjD1 LEU 1597 H -0.01 0.52 -0.06 -0.55 8.37 8.27 1ukjD1 LEU 1597 HA 0.00 0.04 0.41 -0.75 4.35 4.04 1ukjD1 LEU 1597 HB2 -0.05 0.03 0.03 -0.04 1.64 1.61 1ukjD1 LEU 1597 HB3 -0.13 -0.00 -0.08 -0.04 1.64 1.39 1ukjD1 LEU 1597 HG -0.12 0.12 -0.04 -0.04 1.64 1.56 1ukjD1 LEU 1597 HD13 -0.29 -0.02 -0.13 -0.04 0.93 0.45 1ukjD1 LEU 1597 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.64 1ukjD1 TRP 1598 H 0.16 0.80 -0.07 -0.55 7.97 8.31 1ukjD1 TRP 1598 HA 0.04 0.02 0.34 -0.75 4.62 4.25 1ukjD1 TRP 1598 HB2 0.02 0.13 0.07 -0.04 3.23 3.41 1ukjD1 TRP 1598 HB3 0.00 0.00 -0.04 -0.04 3.23 3.16 1ukjD1 TRP 1598 HD1 -0.03 -0.06 -0.32 -0.04 7.22 6.76 1ukjD1 TRP 1598 HE1 0.07 -0.07 -0.07 -0.04 10.20 10.09 1ukjD1 TRP 1598 HE3 -0.04 0.12 0.04 -0.04 7.59 7.67 1ukjD1 TRP 1598 HZ2 0.08 -0.03 -0.07 -0.04 7.44 7.37 1ukjD1 TRP 1598 HZ3 -0.25 0.08 -0.04 -0.04 7.13 6.87 1ukjD1 TRP 1598 HH2 -0.57 0.04 -0.15 -0.04 7.19 6.46 1ukjD1 THR 1599 H 0.17 0.18 -0.70 -0.55 8.28 7.38 1ukjD1 THR 1599 HA 0.12 0.26 0.96 -0.75 4.39 4.98 1ukjD1 THR 1599 HB 0.07 -0.03 -0.01 -0.04 4.32 4.31 1ukjD1 THR 1599 HG23 0.12 0.05 0.03 -0.04 1.22 1.39 1ukjD1 LEU 1600 H 0.08 0.18 -0.03 -0.55 8.37 8.07 1ukjD1 LEU 1600 HA 0.05 0.13 0.71 -0.75 4.35 4.48 1ukjD1 LEU 1600 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 1ukjD1 LEU 1600 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 1ukjD1 LEU 1600 HG 0.05 0.09 -0.04 -0.04 1.64 1.70 1ukjD1 LEU 1600 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.76 1ukjD1 LEU 1600 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 1ukjD1 LEU 1601 H 0.08 0.36 -0.10 -0.55 8.37 8.16 1ukjD1 LEU 1601 HA 0.03 0.19 1.00 -0.75 4.35 4.82 1ukjD1 LEU 1601 HB2 -0.00 0.15 -0.00 -0.04 1.64 1.75 1ukjD1 LEU 1601 HB3 -0.00 0.01 -0.14 -0.04 1.64 1.47 1ukjD1 LEU 1601 HG -0.07 -0.03 -0.19 -0.04 1.64 1.32 1ukjD1 LEU 1601 HD13 -0.00 0.03 -0.23 -0.04 0.93 0.68 1ukjD1 LEU 1601 HD23 -0.06 -0.05 -0.13 -0.04 0.89 0.61 1ukjD1 ARG 1602 H 0.03 0.22 0.16 -0.55 8.46 8.32 1ukjD1 ARG 1602 HA 0.08 0.17 0.61 -0.75 4.34 4.45 1ukjD1 ARG 1602 HB2 0.04 -0.04 -0.11 -0.04 1.90 1.74 1ukjD1 ARG 1602 HB3 0.04 0.08 0.00 -0.04 1.80 1.88 1ukjD1 ARG 1602 HG2 0.05 0.03 -0.25 -0.04 1.67 1.46 1ukjD1 ARG 1602 HG3 0.04 -0.06 -0.03 -0.04 1.67 1.58 1ukjD1 ARG 1602 HD2 0.06 -0.04 0.13 -0.04 3.22 3.33 1ukjD1 ARG 1602 HD3 0.09 0.29 0.31 -0.04 3.22 3.87 1ukjD1 PRO 1603 HA 0.05 0.11 0.29 -0.51 4.44 4.38 1ukjD1 PRO 1603 HB2 0.04 -0.04 0.09 -0.04 2.28 2.34 1ukjD1 PRO 1603 HB3 0.06 0.02 0.15 -0.04 2.02 2.21 1ukjD1 PRO 1603 HG2 0.07 -0.03 0.10 -0.04 2.03 2.14 1ukjD1 PRO 1603 HG3 0.12 0.27 0.16 -0.04 2.03 2.53 1ukjD1 PRO 1603 HD2 0.06 0.07 0.19 -0.04 3.68 3.95 1ukjD1 PRO 1603 HD3 0.09 0.14 0.20 -0.04 3.65 4.04 1ukjD1 GLY 1604 H 0.02 0.83 0.41 -0.55 8.43 9.14 1ukjD1 GLY 1604 HA2 0.01 -0.06 0.44 -0.51 4.01 3.89 1ukjD1 GLY 1604 HA3 0.01 0.10 0.76 -0.51 4.01 4.38 1ukjD1 ASP 1605 H 0.01 0.47 -0.28 -0.55 8.40 8.05 1ukjD1 ASP 1605 HA 0.00 0.14 0.55 -0.75 4.63 4.57 1ukjD1 ASP 1605 HB2 0.00 0.05 0.18 -0.04 2.71 2.91 1ukjD1 ASP 1605 HB3 -0.00 -0.04 0.12 -0.04 2.70 2.74 1ukjD1 GLU 1606 H -0.01 0.54 0.45 -0.55 8.60 9.04 1ukjD1 GLU 1606 HA -0.04 0.26 1.12 -0.75 4.29 4.87 1ukjD1 GLU 1606 HB2 -0.02 0.03 -0.18 -0.04 2.09 1.88 1ukjD1 GLU 1606 HB3 -0.02 -0.10 -0.24 -0.04 1.99 1.59 1ukjD1 GLU 1606 HG2 -0.05 0.04 -0.23 -0.04 2.34 2.07 1ukjD1 GLU 1606 HG3 -0.04 -0.03 -0.16 -0.04 2.34 2.07 1ukjD1 VAL 1607 H -0.08 0.97 0.38 -0.55 8.24 8.96 1ukjD1 VAL 1607 HA -0.03 0.25 1.14 -0.75 4.13 4.74 1ukjD1 VAL 1607 HB -0.15 -0.08 0.06 -0.04 2.12 1.91 1ukjD1 VAL 1607 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.67 1ukjD1 VAL 1607 HG23 -0.11 0.03 -0.23 -0.04 0.95 0.60 1ukjD1 LEU 1608 H -0.00 0.48 0.30 -0.55 8.37 8.60 1ukjD1 LEU 1608 HA -0.04 0.26 0.80 -0.75 4.35 4.62 1ukjD1 LEU 1608 HB2 -0.00 0.04 0.16 -0.04 1.64 1.80 1ukjD1 LEU 1608 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.51 1ukjD1 LEU 1608 HG -0.03 -0.05 -0.11 -0.04 1.64 1.40 1ukjD1 LEU 1608 HD13 -0.03 0.05 -0.12 -0.04 0.93 0.78 1ukjD1 LEU 1608 HD23 -0.06 0.00 -0.22 -0.04 0.89 0.58 1ukjD1 LEU 1609 H -0.07 0.80 0.32 -0.55 8.37 8.87 1ukjD1 LEU 1609 HA 0.14 0.33 1.22 -0.75 4.35 5.29 1ukjD1 LEU 1609 HB2 -0.23 0.06 -0.10 -0.04 1.64 1.32 1ukjD1 LEU 1609 HB3 0.10 -0.07 0.03 -0.04 1.64 1.66 1ukjD1 LEU 1609 HG -0.20 0.08 -0.26 -0.04 1.64 1.22 1ukjD1 LEU 1609 HD13 -0.56 -0.02 -0.15 -0.04 0.93 0.17 1ukjD1 LEU 1609 HD23 -0.07 -0.01 -0.21 -0.04 0.89 0.55 1ukjD1 GLY 1610 H 0.25 0.32 0.34 -0.55 8.43 8.80 1ukjD1 GLY 1610 HA2 0.09 0.13 0.54 -0.51 4.01 4.26 1ukjD1 GLY 1610 HA3 0.19 -0.07 0.42 -0.51 4.01 4.04 1ukjD1 ASN 1611 H 0.09 0.03 0.21 -0.55 8.53 8.31 1ukjD1 ASN 1611 HA 0.09 0.09 0.35 -0.75 4.76 4.54 1ukjD1 ASN 1611 HB2 -0.04 -0.10 0.16 -0.04 2.88 2.87 1ukjD1 ASN 1611 HB3 -0.06 0.06 -0.04 -0.04 2.79 2.70 1ukjD1 ASN 1611 HD21 -0.03 0.01 -0.12 -0.04 7.03 6.84 1ukjD1 ASN 1611 HD22 -0.06 0.05 -0.06 -0.04 7.74 7.62 1ukjD1 THR 1612 H 0.06 0.05 0.02 -0.55 8.28 7.85 1ukjD1 THR 1612 HA 0.02 0.24 0.91 -0.75 4.39 4.80 1ukjD1 THR 1612 HB 0.01 -0.04 -0.08 -0.04 4.32 4.16 1ukjD1 THR 1612 HG23 -0.05 0.00 -0.03 -0.04 1.22 1.10 1ukjD1 LEU 1613 H 0.13 0.27 0.11 -0.55 8.37 8.33 1ukjD1 LEU 1613 HA 0.21 0.12 0.85 -0.75 4.35 4.77 1ukjD1 LEU 1613 HB2 0.45 0.03 -0.08 -0.04 1.64 2.00 1ukjD1 LEU 1613 HB3 0.33 -0.09 -0.08 -0.04 1.64 1.76 1ukjD1 LEU 1613 HG 0.38 0.15 -0.55 -0.04 1.64 1.58 1ukjD1 LEU 1613 HD13 0.34 0.01 -0.18 -0.04 0.93 1.06 1ukjD1 LEU 1613 HD23 0.39 -0.01 -0.08 -0.04 0.89 1.14 1ukjD1 TYR 1614 H 0.29 0.12 0.09 -0.55 8.29 8.24 1ukjD1 TYR 1614 HA 0.06 0.08 0.42 -0.75 4.56 4.37 1ukjD1 TYR 1614 HB2 0.05 0.08 0.11 -0.04 3.06 3.26 1ukjD1 TYR 1614 HB3 0.11 -0.04 0.09 -0.04 2.98 3.09 1ukjD1 TYR 1614 HD2 0.07 0.00 -0.05 -0.04 7.15 7.14 1ukjD1 TYR 1614 HE2 0.07 0.05 -0.01 -0.04 6.85 6.91 1ukjD1 GLY 1615 H -0.40 0.16 0.18 -0.55 8.43 7.82 1ukjD1 GLY 1615 HA2 -0.08 0.17 0.38 -0.51 4.01 3.96 1ukjD1 GLY 1615 HA3 -0.30 0.07 0.38 -0.51 4.01 3.65 1ukjD1 CYS 1616 H -0.52 0.10 -0.08 -0.55 8.50 7.46 1ukjD1 CYS 1616 HA 0.09 0.11 0.36 -0.75 4.58 4.39 1ukjD1 CYS 1616 HB2 0.28 -0.05 -0.05 -0.04 2.97 3.11 1ukjD1 CYS 1616 HB3 0.13 0.07 0.03 -0.04 2.97 3.16 1ukjD1 THR 1617 H 0.24 0.30 -0.47 -0.55 8.28 7.80 1ukjD1 THR 1617 HA 0.19 0.09 0.51 -0.75 4.39 4.42 1ukjD1 THR 1617 HB 0.29 0.08 -0.01 -0.04 4.32 4.64 1ukjD1 THR 1617 HG23 0.09 0.01 -0.08 -0.04 1.22 1.20 1ukjD1 PHE 1618 H 0.31 0.52 -0.14 -0.55 8.34 8.47 1ukjD1 PHE 1618 HA 0.15 0.07 0.38 -0.75 4.62 4.46 1ukjD1 PHE 1618 HB2 0.13 -0.01 -0.02 -0.04 3.15 3.21 1ukjD1 PHE 1618 HB3 0.09 0.15 0.18 -0.04 3.06 3.44 1ukjD1 PHE 1618 HD2 0.18 -0.02 -0.11 -0.04 7.28 7.29 1ukjD1 PHE 1618 HE2 -0.05 0.05 -0.03 -0.04 7.38 7.31 1ukjD1 PHE 1618 HZ -0.26 0.04 -0.02 -0.04 7.32 7.05 1ukjD1 ALA 1619 H 0.30 0.52 0.04 -0.55 8.40 8.71 1ukjD1 ALA 1619 HA 0.07 0.07 0.31 -0.75 4.34 4.04 1ukjD1 ALA 1619 HB3 0.23 0.01 -0.00 -0.04 1.41 1.61 1ukjD1 PHE 1620 H 0.20 0.21 -0.77 -0.55 8.34 7.43 1ukjD1 PHE 1620 HA -0.00 0.07 0.40 -0.75 4.62 4.33 1ukjD1 PHE 1620 HB2 -0.02 0.04 0.10 -0.04 3.15 3.22 1ukjD1 PHE 1620 HB3 -0.09 0.10 0.14 -0.04 3.06 3.17 1ukjD1 PHE 1620 HD2 -0.17 0.03 -0.02 -0.04 7.28 7.08 1ukjD1 PHE 1620 HE2 -0.51 0.06 -0.08 -0.04 7.38 6.81 1ukjD1 PHE 1620 HZ -1.71 0.12 -0.05 -0.04 7.32 5.63 1ukjD1 LEU 1621 H -0.21 0.46 -0.17 -0.55 8.37 7.91 1ukjD1 LEU 1621 HA -0.77 0.00 0.42 -0.75 4.35 3.25 1ukjD1 LEU 1621 HB2 -0.57 0.07 0.14 -0.04 1.64 1.25 1ukjD1 LEU 1621 HB3 -0.59 0.02 -0.07 -0.04 1.64 0.96 1ukjD1 LEU 1621 HG -0.30 -0.07 -0.02 -0.04 1.64 1.22 1ukjD1 LEU 1621 HD13 -0.18 0.00 -0.11 -0.04 0.93 0.60 1ukjD1 LEU 1621 HD23 -0.41 -0.01 -0.12 -0.04 0.89 0.31 1ukjD1 HIS 1622 H -0.48 0.59 0.01 -0.55 8.41 7.99 1ukjD1 HIS 1622 HA -0.29 0.14 0.48 -0.75 4.63 4.20 1ukjD1 HIS 1622 HB2 -0.80 -0.01 -0.01 -0.04 3.26 2.40 1ukjD1 HIS 1622 HB3 -0.47 0.01 -0.00 -0.04 3.20 2.70 1ukjD1 HIS 1622 HD2 -2.11 -0.01 -0.02 -0.04 6.97 4.78 1ukjD1 HIS 1622 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 1ukjD1 HIS 1623 H -0.16 0.28 -0.31 -0.55 8.41 7.68 1ukjD1 HIS 1623 HA 0.02 0.21 0.90 -0.75 4.63 5.00 1ukjD1 HIS 1623 HB2 0.07 0.21 0.06 -0.04 3.26 3.56 1ukjD1 HIS 1623 HB3 0.06 -0.04 0.11 -0.04 3.20 3.29 1ukjD1 HIS 1623 HD2 0.11 -0.07 -0.02 -0.04 6.97 6.95 1ukjD1 HIS 1623 HE1 0.05 0.01 -0.09 -0.04 7.75 7.69 1ukjD1 GLY 1624 H -0.14 0.08 -0.40 -0.55 8.43 7.42 1ukjD1 GLY 1624 HA2 0.23 0.19 0.88 -0.51 4.01 4.80 1ukjD1 GLY 1624 HA3 -0.03 -0.00 0.48 -0.51 4.01 3.95 1ukjD1 ILE 1625 H -1.10 0.20 0.14 -0.55 8.25 6.93 1ukjD1 ILE 1625 HA -0.12 0.07 0.27 -0.75 4.18 3.65 1ukjD1 ILE 1625 HB -1.64 -0.04 0.02 -0.04 1.89 0.19 1ukjD1 ILE 1625 HG12 -0.31 -0.00 -0.21 -0.04 1.49 0.93 1ukjD1 ILE 1625 HG13 -0.18 0.03 -0.01 -0.04 1.21 1.01 1ukjD1 ILE 1625 HG23 -0.98 0.03 -0.17 -0.04 0.93 -0.23 1ukjD1 ILE 1625 HD13 -0.42 -0.00 -0.21 -0.04 0.88 0.20 1ukjD1 GLY 1626 H -0.31 0.06 -0.67 -0.55 8.43 6.96 1ukjD1 GLY 1626 HA2 -0.16 0.08 0.46 -0.51 4.01 3.87 1ukjD1 GLY 1626 HA3 -0.20 0.26 0.34 -0.51 4.01 3.90 1ukjD1 GLU 1627 H 0.05 0.53 -0.35 -0.55 8.60 8.28 1ukjD1 GLU 1627 HA -0.05 0.09 0.59 -0.75 4.29 4.16 1ukjD1 GLU 1627 HB2 -0.07 0.11 -0.02 -0.04 2.09 2.08 1ukjD1 GLU 1627 HB3 -0.13 -0.07 0.15 -0.04 1.99 1.89 1ukjD1 GLU 1627 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 1ukjD1 GLU 1627 HG3 0.05 -0.07 -0.25 -0.04 2.34 2.02 1ukjD1 PHE 1628 H 0.15 0.29 -0.80 -0.55 8.34 7.43 1ukjD1 PHE 1628 HA 0.05 0.18 0.84 -0.75 4.62 4.94 1ukjD1 PHE 1628 HB2 0.15 0.10 -0.01 -0.04 3.15 3.35 1ukjD1 PHE 1628 HB3 0.14 -0.02 0.15 -0.04 3.06 3.29 1ukjD1 PHE 1628 HD2 0.13 0.08 -0.15 -0.04 7.28 7.29 1ukjD1 PHE 1628 HE2 0.12 -0.03 -0.08 -0.04 7.38 7.35 1ukjD1 PHE 1628 HZ 0.08 -0.05 -0.05 -0.04 7.32 7.26 1ukjD1 GLY 1629 H 0.03 0.23 -0.14 -0.55 8.43 8.01 1ukjD1 GLY 1629 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1ukjD1 GLY 1629 HA3 0.06 0.10 0.61 -0.51 4.01 4.27 1ukjD1 VAL 1630 H 0.02 0.19 -0.12 -0.55 8.24 7.78 1ukjD1 VAL 1630 HA -0.02 0.20 0.80 -0.75 4.13 4.36 1ukjD1 VAL 1630 HB -0.09 0.15 -0.07 -0.04 2.12 2.06 1ukjD1 VAL 1630 HG13 -0.13 -0.02 -0.37 -0.04 0.97 0.41 1ukjD1 VAL 1630 HG23 0.00 0.02 -0.31 -0.04 0.95 0.62 1ukjD1 LYS 1631 H -0.04 0.67 0.27 -0.55 8.42 8.77 1ukjD1 LYS 1631 HA -0.06 0.09 0.69 -0.75 4.32 4.28 1ukjD1 LYS 1631 HB2 -0.04 0.02 0.13 -0.04 1.87 1.95 1ukjD1 LYS 1631 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.66 1ukjD1 LYS 1631 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1ukjD1 LYS 1631 HG3 -0.02 -0.01 -0.12 -0.04 1.46 1.27 1ukjD1 LYS 1631 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.68 1ukjD1 LYS 1631 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.53 1ukjD1 LYS 1631 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1ukjD1 LYS 1631 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1ukjD1 LEU 1632 H -0.10 0.22 0.21 -0.55 8.37 8.15 1ukjD1 LEU 1632 HA -0.16 0.27 1.03 -0.75 4.35 4.73 1ukjD1 LEU 1632 HB2 -0.25 -0.03 0.01 -0.04 1.64 1.33 1ukjD1 LEU 1632 HB3 -0.37 -0.04 -0.03 -0.04 1.64 1.15 1ukjD1 LEU 1632 HG -0.22 0.12 -0.17 -0.04 1.64 1.34 1ukjD1 LEU 1632 HD13 -0.54 0.05 -0.21 -0.04 0.93 0.19 1ukjD1 LEU 1632 HD23 -0.33 -0.00 -0.24 -0.04 0.89 0.28 1ukjD1 ARG 1633 H -0.14 0.70 0.32 -0.55 8.46 8.80 1ukjD1 ARG 1633 HA -0.02 0.11 0.87 -0.75 4.34 4.54 1ukjD1 ARG 1633 HB2 -0.03 0.04 -0.18 -0.04 1.90 1.69 1ukjD1 ARG 1633 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 1ukjD1 ARG 1633 HG2 -0.01 -0.05 -0.17 -0.04 1.67 1.40 1ukjD1 ARG 1633 HG3 0.01 0.08 -0.13 -0.04 1.67 1.59 1ukjD1 ARG 1633 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1ukjD1 ARG 1633 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 1ukjD1 HIS 1634 H 0.12 0.15 0.12 -0.55 8.41 8.25 1ukjD1 HIS 1634 HA 0.05 0.29 0.69 -0.75 4.63 4.91 1ukjD1 HIS 1634 HB2 0.05 -0.06 0.13 -0.04 3.26 3.34 1ukjD1 HIS 1634 HB3 0.06 -0.02 -0.09 -0.04 3.20 3.11 1ukjD1 HIS 1634 HD2 0.16 -0.01 -0.01 -0.04 6.97 7.06 1ukjD1 HIS 1634 HE1 0.35 -0.14 -0.09 -0.04 7.75 7.83 1ukjD1 VAL 1635 H 0.10 0.91 0.32 -0.55 8.24 9.02 1ukjD1 VAL 1635 HA 0.03 0.17 0.72 -0.75 4.13 4.30 1ukjD1 VAL 1635 HB -0.01 -0.07 -0.07 -0.04 2.12 1.93 1ukjD1 VAL 1635 HG13 0.00 0.08 -0.37 -0.04 0.97 0.64 1ukjD1 VAL 1635 HG23 -0.03 -0.02 -0.40 -0.04 0.95 0.47 1ukjD1 ASP 1636 H -0.01 0.22 0.07 -0.55 8.40 8.14 1ukjD1 ASP 1636 HA 0.01 0.07 0.74 -0.75 4.63 4.70 1ukjD1 ASP 1636 HB2 -0.03 0.11 0.11 -0.04 2.71 2.86 1ukjD1 ASP 1636 HB3 -0.01 0.02 0.26 -0.04 2.70 2.93 1ukjD1 MET 1637 H -0.05 0.27 0.13 -0.55 8.47 8.27 1ukjD1 MET 1637 HA -0.16 0.14 0.22 -0.75 4.52 3.97 1ukjD1 MET 1637 HB2 -0.39 0.01 -0.03 -0.04 2.15 1.69 1ukjD1 MET 1637 HB3 -0.65 0.00 0.00 -0.04 2.03 1.34 1ukjD1 MET 1637 HG2 -0.17 0.05 0.01 -0.04 2.63 2.48 1ukjD1 MET 1637 HG3 -0.74 -0.01 -0.09 -0.04 2.56 1.69 1ukjD1 MET 1637 HE3 0.04 0.07 -0.46 -0.04 2.10 1.71 1ukjD1 ALA 1638 H 0.06 0.02 -0.60 -0.55 8.40 7.33 1ukjD1 ALA 1638 HA -0.07 0.01 0.59 -0.75 4.34 4.11 1ukjD1 ALA 1638 HB3 0.01 0.08 0.05 -0.04 1.41 1.51 1ukjD1 ASP 1639 H -0.01 0.56 -0.16 -0.55 8.40 8.24 1ukjD1 ASP 1639 HA -0.01 0.13 0.80 -0.75 4.63 4.80 1ukjD1 ASP 1639 HB2 0.00 0.03 0.07 -0.04 2.71 2.76 1ukjD1 ASP 1639 HB3 -0.01 0.11 0.28 -0.04 2.70 3.05 1ukjD1 LEU 1640 H -0.02 0.26 0.10 -0.55 8.37 8.17 1ukjD1 LEU 1640 HA -0.03 0.12 0.44 -0.75 4.35 4.12 1ukjD1 LEU 1640 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1ukjD1 LEU 1640 HB3 -0.01 0.07 0.01 -0.04 1.64 1.67 1ukjD1 LEU 1640 HG -0.02 0.04 -0.01 -0.04 1.64 1.61 1ukjD1 LEU 1640 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1ukjD1 LEU 1640 HD23 -0.04 0.00 -0.21 -0.04 0.89 0.60 1ukjD1 GLN 1641 H -0.01 0.07 -0.10 -0.55 8.47 7.89 1ukjD1 GLN 1641 HA 0.00 0.17 0.47 -0.75 4.36 4.25 1ukjD1 GLN 1641 HB2 -0.00 0.03 -0.06 -0.04 2.15 2.06 1ukjD1 GLN 1641 HB3 -0.00 0.09 0.05 -0.04 2.02 2.11 1ukjD1 GLN 1641 HG2 -0.00 0.08 0.02 -0.04 2.40 2.46 1ukjD1 GLN 1641 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.34 1ukjD1 GLN 1641 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1ukjD1 GLN 1641 HE22 -0.00 0.07 -0.00 -0.04 7.69 7.71 1ukjD1 ALA 1642 H -0.01 0.02 -0.34 -0.55 8.40 7.52 1ukjD1 ALA 1642 HA -0.01 0.16 0.45 -0.75 4.34 4.18 1ukjD1 ALA 1642 HB3 -0.01 0.04 0.07 -0.04 1.41 1.46 1ukjD1 LEU 1643 H -0.03 0.36 -0.13 -0.55 8.37 8.03 1ukjD1 LEU 1643 HA -0.04 0.05 0.30 -0.75 4.35 3.90 1ukjD1 LEU 1643 HB2 -0.06 -0.03 -0.04 -0.04 1.64 1.47 1ukjD1 LEU 1643 HB3 -0.04 0.01 0.14 -0.04 1.64 1.71 1ukjD1 LEU 1643 HG -0.04 0.06 -0.25 -0.04 1.64 1.37 1ukjD1 LEU 1643 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.64 1ukjD1 LEU 1643 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 1ukjD1 GLU 1644 H -0.02 0.45 -0.10 -0.55 8.60 8.38 1ukjD1 GLU 1644 HA -0.04 0.01 0.27 -0.75 4.29 3.78 1ukjD1 GLU 1644 HB2 0.04 -0.05 0.11 -0.04 2.09 2.14 1ukjD1 GLU 1644 HB3 0.01 0.10 0.12 -0.04 1.99 2.18 1ukjD1 GLU 1644 HG2 0.04 -0.05 -0.05 -0.04 2.34 2.23 1ukjD1 GLU 1644 HG3 0.04 0.08 -0.36 -0.04 2.34 2.06 1ukjD1 ALA 1645 H -0.01 0.07 -1.05 -0.55 8.40 6.86 1ukjD1 ALA 1645 HA 0.00 0.05 0.52 -0.75 4.34 4.17 1ukjD1 ALA 1645 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 1ukjD1 ALA 1646 H -0.03 0.46 0.06 -0.55 8.40 8.34 1ukjD1 ALA 1646 HA -0.02 0.03 0.45 -0.75 4.34 4.04 1ukjD1 ALA 1646 HB3 -0.03 -0.04 0.04 -0.04 1.41 1.35 1ukjD1 MET 1647 H -0.08 0.21 -0.58 -0.55 8.47 7.48 1ukjD1 MET 1647 HA -0.16 -0.09 0.34 -0.75 4.52 3.85 1ukjD1 MET 1647 HB2 -0.22 -0.03 0.01 -0.04 2.15 1.86 1ukjD1 MET 1647 HB3 -0.36 0.06 -0.03 -0.04 2.03 1.66 1ukjD1 MET 1647 HG2 -1.38 -0.03 -0.12 -0.04 2.63 1.07 1ukjD1 MET 1647 HG3 -0.91 0.07 -0.11 -0.04 2.56 1.57 1ukjD1 MET 1647 HE3 -0.12 0.01 -0.17 -0.04 2.10 1.78 1ukjD1 THR 1648 H -0.08 0.11 0.23 -0.55 8.28 8.00 1ukjD1 THR 1648 HA 0.02 0.26 0.82 -0.75 4.39 4.74 1ukjD1 THR 1648 HB 0.01 0.01 0.13 -0.04 4.32 4.43 1ukjD1 THR 1648 HG23 -0.02 0.10 -0.21 -0.04 1.22 1.06 1ukjD1 PRO 1649 HA 0.07 0.17 0.42 -0.51 4.44 4.59 1ukjD1 PRO 1649 HB2 0.03 0.05 0.00 -0.04 2.28 2.32 1ukjD1 PRO 1649 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 1ukjD1 PRO 1649 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1ukjD1 PRO 1649 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1ukjD1 PRO 1649 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 1ukjD1 PRO 1649 HD3 0.05 0.17 0.18 -0.04 3.65 4.01 1ukjD1 ALA 1650 H 0.01 0.02 -0.37 -0.55 8.40 7.51 1ukjD1 ALA 1650 HA 0.01 0.19 0.62 -0.75 4.34 4.41 1ukjD1 ALA 1650 HB3 0.00 0.04 0.06 -0.04 1.41 1.46 1ukjD1 THR 1651 H -0.00 0.46 -0.32 -0.55 8.28 7.87 1ukjD1 THR 1651 HA -0.02 0.03 0.55 -0.75 4.39 4.19 1ukjD1 THR 1651 HB -0.05 0.18 0.17 -0.04 4.32 4.58 1ukjD1 THR 1651 HG23 -0.04 -0.03 -0.19 -0.04 1.22 0.92 1ukjD1 ARG 1652 H -0.00 0.45 0.48 -0.55 8.46 8.83 1ukjD1 ARG 1652 HA 0.02 0.26 0.88 -0.75 4.34 4.74 1ukjD1 ARG 1652 HB2 0.01 -0.02 0.19 -0.04 1.90 2.03 1ukjD1 ARG 1652 HB3 0.01 -0.02 0.04 -0.04 1.80 1.80 1ukjD1 ARG 1652 HG2 0.02 0.06 0.05 -0.04 1.67 1.76 1ukjD1 ARG 1652 HG3 0.02 -0.01 0.07 -0.04 1.67 1.71 1ukjD1 ARG 1652 HD2 0.02 -0.10 -0.01 -0.04 3.22 3.09 1ukjD1 ARG 1652 HD3 0.03 0.02 0.12 -0.04 3.22 3.35 1ukjD1 VAL 1653 H 0.01 0.32 0.34 -0.55 8.24 8.35 1ukjD1 VAL 1653 HA 0.04 0.01 0.85 -0.75 4.13 4.28 1ukjD1 VAL 1653 HB 0.05 0.10 0.13 -0.04 2.12 2.36 1ukjD1 VAL 1653 HG13 0.02 0.03 -0.27 -0.04 0.97 0.72 1ukjD1 VAL 1653 HG23 0.03 -0.04 -0.23 -0.04 0.95 0.67 1ukjD1 ILE 1654 H 0.08 0.76 0.30 -0.55 8.25 8.84 1ukjD1 ILE 1654 HA 0.10 0.25 1.02 -0.75 4.18 4.80 1ukjD1 ILE 1654 HB 0.13 -0.06 0.02 -0.04 1.89 1.94 1ukjD1 ILE 1654 HG12 0.02 -0.01 -0.11 -0.04 1.49 1.35 1ukjD1 ILE 1654 HG13 0.03 0.06 -0.39 -0.04 1.21 0.87 1ukjD1 ILE 1654 HG23 0.22 -0.01 -0.24 -0.04 0.93 0.86 1ukjD1 ILE 1654 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1ukjD1 TYR 1655 H 0.22 0.64 0.28 -0.55 8.29 8.89 1ukjD1 TYR 1655 HA -0.00 0.35 1.15 -0.75 4.56 5.30 1ukjD1 TYR 1655 HB2 -0.01 0.02 -0.11 -0.04 3.06 2.92 1ukjD1 TYR 1655 HB3 0.01 0.00 0.04 -0.04 2.98 2.99 1ukjD1 TYR 1655 HD2 0.01 -0.00 -0.19 -0.04 7.15 6.93 1ukjD1 TYR 1655 HE2 0.01 -0.07 -0.13 -0.04 6.85 6.62 1ukjD1 PHE 1656 H -0.83 0.52 0.39 -0.55 8.34 7.88 1ukjD1 PHE 1656 HA -0.09 0.03 0.50 -0.75 4.62 4.31 1ukjD1 PHE 1656 HB2 -0.02 0.01 0.17 -0.04 3.15 3.26 1ukjD1 PHE 1656 HB3 -0.00 0.13 -0.03 -0.04 3.06 3.12 1ukjD1 PHE 1656 HD2 -0.05 0.09 -0.50 -0.04 7.28 6.77 1ukjD1 PHE 1656 HE2 -0.04 0.01 -0.25 -0.04 7.38 7.06 1ukjD1 PHE 1656 HZ -0.04 -0.00 -0.19 -0.04 7.32 7.05 1ukjD1 GLU 1657 H 0.14 0.26 0.23 -0.55 8.60 8.68 1ukjD1 GLU 1657 HA -0.21 0.13 0.98 -0.75 4.29 4.44 1ukjD1 GLU 1657 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 1ukjD1 GLU 1657 HB3 -0.14 0.09 0.19 -0.04 1.99 2.09 1ukjD1 GLU 1657 HG2 -0.08 -0.01 0.01 -0.04 2.34 2.22 1ukjD1 GLU 1657 HG3 0.01 -0.06 -0.07 -0.04 2.34 2.18 1ukjD1 SER 1658 H -0.07 0.29 0.07 -0.55 8.46 8.20 1ukjD1 SER 1658 HA 0.06 0.07 0.49 -0.75 4.49 4.35 1ukjD1 SER 1658 HB2 0.27 -0.01 -0.40 -0.04 3.95 3.78 1ukjD1 SER 1658 HB3 0.08 0.02 0.02 -0.04 3.93 4.01 1ukjD1 PRO 1659 HA 0.05 0.25 0.19 -0.51 4.44 4.42 1ukjD1 PRO 1659 HB2 0.13 -0.11 -0.10 -0.04 2.28 2.15 1ukjD1 PRO 1659 HB3 0.08 0.18 -0.04 -0.04 2.02 2.20 1ukjD1 PRO 1659 HG2 0.26 -0.08 -0.06 -0.04 2.03 2.12 1ukjD1 PRO 1659 HG3 0.09 0.15 0.02 -0.04 2.03 2.25 1ukjD1 PRO 1659 HD2 0.10 -0.01 0.28 -0.04 3.68 4.02 1ukjD1 PRO 1659 HD3 0.04 0.18 0.13 -0.04 3.65 3.96 1ukjD1 ALA 1660 H 0.09 0.36 -0.04 -0.55 8.40 8.27 1ukjD1 ALA 1660 HA -0.08 0.06 0.78 -0.75 4.34 4.34 1ukjD1 ALA 1660 HB3 0.08 0.06 -0.05 -0.04 1.41 1.46 1ukjD1 ASN 1661 H -0.00 0.09 0.02 -0.55 8.53 8.09 1ukjD1 ASN 1661 HA 0.09 -0.02 0.25 -0.75 4.76 4.32 1ukjD1 ASN 1661 HB2 0.05 -0.01 -0.03 -0.04 2.88 2.86 1ukjD1 ASN 1661 HB3 0.05 0.06 0.04 -0.04 2.79 2.90 1ukjD1 ASN 1661 HD21 0.32 0.03 -0.04 -0.04 7.03 7.29 1ukjD1 ASN 1661 HD22 0.14 -0.05 -0.03 -0.04 7.74 7.76 1ukjD1 PRO 1662 HA 0.03 0.01 0.33 -0.51 4.44 4.30 1ukjD1 PRO 1662 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 1ukjD1 PRO 1662 HB3 -0.05 0.01 0.04 -0.04 2.02 1.97 1ukjD1 PRO 1662 HG2 -0.10 0.06 0.02 -0.04 2.03 1.98 1ukjD1 PRO 1662 HG3 -0.07 0.14 -0.02 -0.04 2.03 2.04 1ukjD1 PRO 1662 HD2 -0.06 0.05 0.23 -0.04 3.68 3.85 1ukjD1 PRO 1662 HD3 -0.05 0.17 0.26 -0.04 3.65 4.00 1ukjD1 ASN 1663 H -0.06 0.25 -0.16 -0.55 8.53 8.01 1ukjD1 ASN 1663 HA -0.11 0.26 0.94 -0.75 4.76 5.10 1ukjD1 ASN 1663 HB2 -0.29 0.02 0.15 -0.04 2.88 2.72 1ukjD1 ASN 1663 HB3 -1.73 0.03 -0.05 -0.04 2.79 1.00 1ukjD1 ASN 1663 HD21 -0.13 0.05 -0.01 -0.04 7.03 6.90 1ukjD1 ASN 1663 HD22 -0.34 0.01 -0.05 -0.04 7.74 7.32 1ukjD1 MET 1664 H 0.14 0.05 -0.34 -0.55 8.47 7.77 1ukjD1 MET 1664 HA 0.16 -0.07 0.10 -0.75 4.52 3.96 1ukjD1 MET 1664 HB2 0.23 0.04 -0.08 -0.04 2.15 2.31 1ukjD1 MET 1664 HB3 0.13 -0.00 0.04 -0.04 2.03 2.16 1ukjD1 MET 1664 HG2 0.23 -0.03 -0.29 -0.04 2.63 2.50 1ukjD1 MET 1664 HG3 0.14 0.14 -0.09 -0.04 2.56 2.70 1ukjD1 MET 1664 HE3 0.22 0.03 -0.24 -0.04 2.10 2.07 1ukjD1 HIS 1665 H 0.19 0.23 -0.30 -0.55 8.41 7.99 1ukjD1 HIS 1665 HA 0.07 0.05 0.49 -0.75 4.63 4.48 1ukjD1 HIS 1665 HB2 -0.01 0.02 0.06 -0.04 3.26 3.29 1ukjD1 HIS 1665 HB3 0.02 -0.03 0.08 -0.04 3.20 3.23 1ukjD1 HIS 1665 HD2 -0.00 -0.09 -0.10 -0.04 6.97 6.73 1ukjD1 HIS 1665 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.67 1ukjD1 MET 1666 H -0.35 0.08 0.21 -0.55 8.47 7.87 1ukjD1 MET 1666 HA -0.05 0.12 0.81 -0.75 4.52 4.65 1ukjD1 MET 1666 HB2 -0.10 -0.04 -0.01 -0.04 2.15 1.96 1ukjD1 MET 1666 HB3 -0.03 0.04 0.08 -0.04 2.03 2.07 1ukjD1 MET 1666 HG2 0.19 0.10 0.06 -0.04 2.63 2.93 1ukjD1 MET 1666 HG3 0.18 -0.00 0.00 -0.04 2.56 2.70 1ukjD1 MET 1666 HE3 0.00 0.09 0.01 -0.04 2.10 2.16 1ukjD1 ALA 1667 H -0.03 0.24 0.14 -0.55 8.40 8.21 1ukjD1 ALA 1667 HA -0.16 0.13 0.58 -0.75 4.34 4.14 1ukjD1 ALA 1667 HB3 -0.15 0.03 -0.19 -0.04 1.41 1.06 1ukjD1 ASP 1668 H -0.12 0.46 -0.01 -0.55 8.40 8.18 1ukjD1 ASP 1668 HA -0.02 0.19 0.79 -0.75 4.63 4.84 1ukjD1 ASP 1668 HB2 -0.04 0.09 0.09 -0.04 2.71 2.80 1ukjD1 ASP 1668 HB3 -0.05 0.06 0.21 -0.04 2.70 2.88 1ukjD1 ILE 1669 H 0.05 0.35 -0.07 -0.55 8.25 8.02 1ukjD1 ILE 1669 HA 0.21 0.04 0.28 -0.75 4.18 3.96 1ukjD1 ILE 1669 HB 0.05 0.04 0.11 -0.04 1.89 2.05 1ukjD1 ILE 1669 HG12 0.26 -0.03 -0.10 -0.04 1.49 1.58 1ukjD1 ILE 1669 HG13 0.15 0.01 -0.09 -0.04 1.21 1.24 1ukjD1 ILE 1669 HG23 0.07 0.02 -0.18 -0.04 0.93 0.80 1ukjD1 ILE 1669 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 1ukjD1 ALA 1670 H 0.03 0.12 -0.04 -0.55 8.40 7.96 1ukjD1 ALA 1670 HA 0.03 0.41 0.41 -0.75 4.34 4.43 1ukjD1 ALA 1670 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1ukjD1 GLY 1671 H 0.00 0.01 -0.35 -0.55 8.43 7.55 1ukjD1 GLY 1671 HA2 0.01 0.11 0.43 -0.51 4.01 4.05 1ukjD1 GLY 1671 HA3 -0.01 0.00 0.26 -0.51 4.01 3.76 1ukjD1 VAL 1672 H -0.00 0.61 -0.13 -0.55 8.24 8.16 1ukjD1 VAL 1672 HA -0.02 -0.02 0.40 -0.75 4.13 3.74 1ukjD1 VAL 1672 HB 0.05 0.11 0.11 -0.04 2.12 2.34 1ukjD1 VAL 1672 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 1ukjD1 VAL 1672 HG23 -0.23 0.00 -0.01 -0.04 0.95 0.67 1ukjD1 ALA 1673 H 0.05 0.68 -0.14 -0.55 8.40 8.45 1ukjD1 ALA 1673 HA 0.06 -0.03 0.26 -0.75 4.34 3.87 1ukjD1 ALA 1673 HB3 0.04 0.06 -0.03 -0.04 1.41 1.45 1ukjD1 LYS 1674 H 0.03 0.30 -0.52 -0.55 8.42 7.68 1ukjD1 LYS 1674 HA 0.03 0.06 0.44 -0.75 4.32 4.09 1ukjD1 LYS 1674 HB2 0.02 0.08 0.15 -0.04 1.87 2.08 1ukjD1 LYS 1674 HB3 0.02 0.10 0.16 -0.04 1.79 2.03 1ukjD1 LYS 1674 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.33 1ukjD1 LYS 1674 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1ukjD1 LYS 1674 HD2 0.01 0.00 0.00 -0.04 1.69 1.67 1ukjD1 LYS 1674 HD3 0.01 0.03 0.01 -0.04 1.68 1.70 1ukjD1 LYS 1674 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1ukjD1 LYS 1674 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1ukjD1 ILE 1675 H 0.04 0.38 -0.03 -0.55 8.25 8.09 1ukjD1 ILE 1675 HA 0.11 0.04 0.42 -0.75 4.18 3.98 1ukjD1 ILE 1675 HB 0.02 0.06 0.16 -0.04 1.89 2.09 1ukjD1 ILE 1675 HG12 0.05 -0.00 0.06 -0.04 1.49 1.55 1ukjD1 ILE 1675 HG13 0.04 -0.00 0.07 -0.04 1.21 1.27 1ukjD1 ILE 1675 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 1ukjD1 ILE 1675 HD13 -0.00 -0.03 0.03 -0.04 0.88 0.83 1ukjD1 ALA 1676 H 0.05 0.61 -0.10 -0.55 8.40 8.41 1ukjD1 ALA 1676 HA 0.07 -0.04 0.32 -0.75 4.34 3.93 1ukjD1 ALA 1676 HB3 0.05 0.02 -0.09 -0.04 1.41 1.36 1ukjD1 ARG 1677 H 0.06 0.51 -0.37 -0.55 8.46 8.10 1ukjD1 ARG 1677 HA 0.04 0.01 0.39 -0.75 4.34 4.03 1ukjD1 ARG 1677 HB2 0.04 0.25 0.33 -0.04 1.90 2.47 1ukjD1 ARG 1677 HB3 0.03 -0.05 0.01 -0.04 1.80 1.75 1ukjD1 ARG 1677 HG2 0.02 -0.06 0.00 -0.04 1.67 1.60 1ukjD1 ARG 1677 HG3 0.02 -0.07 0.03 -0.04 1.67 1.62 1ukjD1 ARG 1677 HD2 0.02 -0.07 0.04 -0.04 3.22 3.17 1ukjD1 ARG 1677 HD3 0.03 0.01 0.05 -0.04 3.22 3.27 1ukjD1 LYS 1678 H 0.06 0.44 -0.15 -0.55 8.42 8.22 1ukjD1 LYS 1678 HA -0.01 0.05 0.53 -0.75 4.32 4.14 1ukjD1 LYS 1678 HB2 -0.05 -0.08 0.09 -0.04 1.87 1.79 1ukjD1 LYS 1678 HB3 0.01 0.05 0.14 -0.04 1.79 1.94 1ukjD1 LYS 1678 HG2 0.08 0.16 0.11 -0.04 1.46 1.76 1ukjD1 LYS 1678 HG3 -0.34 0.03 -0.37 -0.04 1.46 0.73 1ukjD1 LYS 1678 HD2 -0.15 -0.03 -0.04 -0.04 1.69 1.43 1ukjD1 LYS 1678 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 1ukjD1 LYS 1678 HE2 0.10 0.05 0.00 -0.04 2.99 3.09 1ukjD1 LYS 1678 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1ukjD1 HIS 1679 H 0.19 0.32 -0.12 -0.55 8.41 8.26 1ukjD1 HIS 1679 HA 0.01 0.07 0.59 -0.75 4.63 4.54 1ukjD1 HIS 1679 HB2 0.01 -0.06 0.09 -0.04 3.26 3.27 1ukjD1 HIS 1679 HB3 0.01 0.05 -0.06 -0.04 3.20 3.16 1ukjD1 HIS 1679 HD2 0.01 -0.00 -0.17 -0.04 6.97 6.76 1ukjD1 HIS 1679 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.65 1ukjD1 GLY 1680 H 0.10 0.60 0.05 -0.55 8.43 8.63 1ukjD1 GLY 1680 HA2 0.04 0.01 0.27 -0.51 4.01 3.82 1ukjD1 GLY 1680 HA3 0.05 0.15 0.90 -0.51 4.01 4.59 1ukjD1 ALA 1681 H 0.08 0.05 0.11 -0.55 8.40 8.09 1ukjD1 ALA 1681 HA 0.04 0.32 0.47 -0.75 4.34 4.41 1ukjD1 ALA 1681 HB3 0.03 -0.05 -0.22 -0.04 1.41 1.13 1ukjD1 THR 1682 H 0.04 0.62 0.39 -0.55 8.28 8.78 1ukjD1 THR 1682 HA 0.04 0.14 0.81 -0.75 4.39 4.62 1ukjD1 THR 1682 HB 0.04 0.04 0.24 -0.04 4.32 4.60 1ukjD1 THR 1682 HG23 0.03 -0.05 -0.21 -0.04 1.22 0.96 1ukjD1 VAL 1683 H 0.03 0.22 0.20 -0.55 8.24 8.14 1ukjD1 VAL 1683 HA 0.07 0.25 0.97 -0.75 4.13 4.66 1ukjD1 VAL 1683 HB 0.04 -0.07 0.21 -0.04 2.12 2.26 1ukjD1 VAL 1683 HG13 0.09 -0.00 -0.20 -0.04 0.97 0.81 1ukjD1 VAL 1683 HG23 0.09 0.04 -0.18 -0.04 0.95 0.86 1ukjD1 VAL 1684 H -0.02 0.73 0.36 -0.55 8.24 8.76 1ukjD1 VAL 1684 HA -0.10 0.45 1.17 -0.75 4.13 4.90 1ukjD1 VAL 1684 HB 0.02 -0.00 -0.09 -0.04 2.12 2.01 1ukjD1 VAL 1684 HG13 0.10 0.02 -0.20 -0.04 0.97 0.84 1ukjD1 VAL 1684 HG23 0.09 -0.04 -0.23 -0.04 0.95 0.73 1ukjD1 VAL 1685 H -0.25 0.55 0.39 -0.55 8.24 8.39 1ukjD1 VAL 1685 HA -0.79 0.29 1.05 -0.75 4.13 3.93 1ukjD1 VAL 1685 HB -0.27 -0.04 0.11 -0.04 2.12 1.87 1ukjD1 VAL 1685 HG13 -0.42 0.00 -0.19 -0.04 0.97 0.32 1ukjD1 VAL 1685 HG23 -0.44 0.02 -0.13 -0.04 0.95 0.37 1ukjD1 ASP 1686 H -0.52 0.62 0.40 -0.55 8.40 8.35 1ukjD1 ASP 1686 HA -0.24 0.19 0.83 -0.75 4.63 4.66 1ukjD1 ASP 1686 HB2 -0.16 0.03 0.07 -0.04 2.71 2.61 1ukjD1 ASP 1686 HB3 -0.23 -0.00 0.26 -0.04 2.70 2.69 1ukjD1 ASN 1687 H -0.43 0.55 0.28 -0.55 8.53 8.38 1ukjD1 ASN 1687 HA -0.11 0.15 0.65 -0.75 4.76 4.69 1ukjD1 ASN 1687 HB2 -0.24 0.02 0.05 -0.04 2.88 2.68 1ukjD1 ASN 1687 HB3 -0.49 0.02 0.10 -0.04 2.79 2.38 1ukjD1 ASN 1687 HD21 0.07 0.59 -0.07 -0.04 7.03 7.58 1ukjD1 ASN 1687 HD22 0.15 -0.06 -0.05 -0.04 7.74 7.74 1ukjD1 THR 1688 H -0.08 0.17 -0.44 -0.55 8.28 7.37 1ukjD1 THR 1688 HA 0.33 0.08 0.41 -0.75 4.39 4.46 1ukjD1 THR 1688 HB 0.04 0.03 0.08 -0.04 4.32 4.43 1ukjD1 THR 1688 HG23 0.15 0.06 -0.11 -0.04 1.22 1.28 1ukjD1 TYR 1689 H 0.24 0.10 -0.08 -0.55 8.29 8.00 1ukjD1 TYR 1689 HA 0.25 0.10 0.45 -0.75 4.56 4.61 1ukjD1 TYR 1689 HB2 0.06 0.03 0.04 -0.04 3.06 3.15 1ukjD1 TYR 1689 HB3 0.09 0.07 -0.06 -0.04 2.98 3.04 1ukjD1 TYR 1689 HD2 0.07 -0.02 -0.16 -0.04 7.15 7.00 1ukjD1 TYR 1689 HE2 0.04 -0.03 -0.11 -0.04 6.85 6.71 1ukjD1 CYS 1690 H 0.17 0.00 -0.23 -0.55 8.50 7.90 1ukjD1 CYS 1690 HA 0.02 0.14 0.74 -0.75 4.58 4.72 1ukjD1 CYS 1690 HB2 0.06 -0.04 0.11 -0.04 2.97 3.05 1ukjD1 CYS 1690 HB3 0.01 0.04 -0.08 -0.04 2.97 2.90 1ukjD1 THR 1691 H 0.21 0.31 0.04 -0.55 8.28 8.29 1ukjD1 THR 1691 HA 0.22 0.06 0.35 -0.75 4.39 4.26 1ukjD1 THR 1691 HB 0.08 -0.00 0.10 -0.04 4.32 4.45 1ukjD1 THR 1691 HG23 0.09 0.04 -0.50 -0.04 1.22 0.81 1ukjD1 PRO 1692 HA 0.14 0.27 0.39 -0.51 4.44 4.74 1ukjD1 PRO 1692 HB2 0.36 0.19 -0.31 -0.04 2.28 2.48 1ukjD1 PRO 1692 HB3 0.16 -0.01 -0.17 -0.04 2.02 1.95 1ukjD1 PRO 1692 HG2 0.29 0.04 -0.03 -0.04 2.03 2.30 1ukjD1 PRO 1692 HG3 0.04 0.03 -0.02 -0.04 2.03 2.04 1ukjD1 PRO 1692 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1ukjD1 PRO 1692 HD3 -0.15 0.06 0.11 -0.04 3.65 3.63 1ukjD1 TYR 1693 H 0.19 -0.01 -0.54 -0.55 8.29 7.38 1ukjD1 TYR 1693 HA -0.87 0.09 0.38 -0.75 4.56 3.40 1ukjD1 TYR 1693 HB2 -0.17 -0.05 -0.03 -0.04 3.06 2.77 1ukjD1 TYR 1693 HB3 -0.15 0.07 0.03 -0.04 2.98 2.87 1ukjD1 TYR 1693 HD2 -0.84 0.03 -0.04 -0.04 7.15 6.26 1ukjD1 TYR 1693 HE2 -0.20 -0.02 -0.05 -0.04 6.85 6.53 1ukjD1 LEU 1694 H -0.07 0.33 -0.14 -0.55 8.37 7.95 1ukjD1 LEU 1694 HA -0.37 0.10 0.79 -0.75 4.35 4.12 1ukjD1 LEU 1694 HB2 -0.09 0.08 0.14 -0.04 1.64 1.73 1ukjD1 LEU 1694 HB3 -0.15 -0.08 0.16 -0.04 1.64 1.53 1ukjD1 LEU 1694 HG -0.08 0.02 0.03 -0.04 1.64 1.57 1ukjD1 LEU 1694 HD13 -0.11 0.02 0.07 -0.04 0.93 0.87 1ukjD1 LEU 1694 HD23 -0.36 -0.00 -0.12 -0.04 0.89 0.36 1ukjD1 GLN 1695 H -0.03 0.54 -0.14 -0.55 8.47 8.29 1ukjD1 GLN 1695 HA -0.05 0.20 0.62 -0.75 4.36 4.38 1ukjD1 GLN 1695 HB2 -0.04 0.03 -0.25 -0.04 2.15 1.85 1ukjD1 GLN 1695 HB3 0.00 -0.14 -0.02 -0.04 2.02 1.82 1ukjD1 GLN 1695 HG2 -0.01 -0.14 -0.17 -0.04 2.40 2.05 1ukjD1 GLN 1695 HG3 -0.03 0.47 0.05 -0.04 2.39 2.85 1ukjD1 GLN 1695 HE21 -0.00 0.20 0.03 -0.04 6.97 7.16 1ukjD1 GLN 1695 HE22 -0.01 -0.11 -0.04 -0.04 7.69 7.48 1ukjD1 ARG 1696 H -0.01 0.26 0.02 -0.55 8.46 8.18 1ukjD1 ARG 1696 HA 0.04 0.17 0.91 -0.75 4.34 4.72 1ukjD1 ARG 1696 HB2 0.01 0.03 0.12 -0.04 1.90 2.03 1ukjD1 ARG 1696 HB3 0.03 -0.15 0.22 -0.04 1.80 1.85 1ukjD1 ARG 1696 HG2 0.07 0.18 0.10 -0.04 1.67 1.98 1ukjD1 ARG 1696 HG3 0.09 0.04 0.02 -0.04 1.67 1.78 1ukjD1 ARG 1696 HD2 0.05 -0.11 -0.01 -0.04 3.22 3.11 1ukjD1 ARG 1696 HD3 0.12 0.20 0.01 -0.04 3.22 3.51 1ukjD1 PRO 1697 HA -0.00 0.05 0.36 -0.51 4.44 4.34 1ukjD1 PRO 1697 HB2 -0.07 0.05 -0.05 -0.04 2.28 2.16 1ukjD1 PRO 1697 HB3 -0.07 -0.02 0.03 -0.04 2.02 1.91 1ukjD1 PRO 1697 HG2 -0.10 -0.01 -0.02 -0.04 2.03 1.86 1ukjD1 PRO 1697 HG3 -0.05 0.07 -0.03 -0.04 2.03 1.97 1ukjD1 PRO 1697 HD2 0.01 0.13 0.10 -0.04 3.68 3.87 1ukjD1 PRO 1697 HD3 0.01 0.26 -0.47 -0.04 3.65 3.41 1ukjD1 LEU 1698 H 0.01 0.18 -0.37 -0.55 8.37 7.64 1ukjD1 LEU 1698 HA 0.00 0.16 0.33 -0.75 4.35 4.09 1ukjD1 LEU 1698 HB2 0.02 0.01 -0.03 -0.04 1.64 1.60 1ukjD1 LEU 1698 HB3 0.02 0.18 -0.22 -0.04 1.64 1.58 1ukjD1 LEU 1698 HG 0.01 0.03 -0.12 -0.04 1.64 1.52 1ukjD1 LEU 1698 HD13 -0.00 0.05 -0.37 -0.04 0.93 0.57 1ukjD1 LEU 1698 HD23 0.03 -0.02 -0.33 -0.04 0.89 0.53 1ukjD1 GLU 1699 H 0.01 0.37 -0.17 -0.55 8.60 8.26 1ukjD1 GLU 1699 HA 0.01 0.11 0.48 -0.75 4.29 4.13 1ukjD1 GLU 1699 HB2 0.01 0.12 0.18 -0.04 2.09 2.36 1ukjD1 GLU 1699 HB3 0.01 -0.03 0.07 -0.04 1.99 1.99 1ukjD1 GLU 1699 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1ukjD1 GLU 1699 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1ukjD1 LEU 1700 H 0.01 0.18 -0.62 -0.55 8.37 7.39 1ukjD1 LEU 1700 HA 0.01 0.19 0.77 -0.75 4.35 4.56 1ukjD1 LEU 1700 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1ukjD1 LEU 1700 HB3 0.02 -0.20 -0.06 -0.04 1.64 1.36 1ukjD1 LEU 1700 HG 0.01 -0.20 0.06 -0.04 1.64 1.47 1ukjD1 LEU 1700 HD13 0.00 0.05 -0.08 -0.04 0.93 0.85 1ukjD1 LEU 1700 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.83 1ukjD1 GLY 1701 H 0.01 0.30 -0.18 -0.55 8.43 8.02 1ukjD1 GLY 1701 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 1ukjD1 GLY 1701 HA3 0.03 0.11 0.83 -0.51 4.01 4.46 1ukjD1 ALA 1702 H 0.01 0.30 0.06 -0.55 8.40 8.23 1ukjD1 ALA 1702 HA 0.01 -0.03 0.36 -0.75 4.34 3.93 1ukjD1 ALA 1702 HB3 -0.05 -0.03 -0.18 -0.04 1.41 1.11 1ukjD1 ASP 1703 H -0.00 0.39 0.41 -0.55 8.40 8.65 1ukjD1 ASP 1703 HA 0.01 0.17 0.83 -0.75 4.63 4.89 1ukjD1 ASP 1703 HB2 0.02 0.02 0.22 -0.04 2.71 2.92 1ukjD1 ASP 1703 HB3 0.02 -0.07 0.12 -0.04 2.70 2.72 1ukjD1 LEU 1704 H -0.02 0.54 0.41 -0.55 8.37 8.76 1ukjD1 LEU 1704 HA 0.00 0.28 0.98 -0.75 4.35 4.85 1ukjD1 LEU 1704 HB2 0.01 -0.03 -0.03 -0.04 1.64 1.54 1ukjD1 LEU 1704 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 1ukjD1 LEU 1704 HG 0.02 0.09 -0.21 -0.04 1.64 1.49 1ukjD1 LEU 1704 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.75 1ukjD1 LEU 1704 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.67 1ukjD1 VAL 1705 H -0.01 0.72 0.42 -0.55 8.24 8.82 1ukjD1 VAL 1705 HA -0.14 0.17 1.11 -0.75 4.13 4.52 1ukjD1 VAL 1705 HB -0.04 -0.01 -0.05 -0.04 2.12 1.99 1ukjD1 VAL 1705 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 1ukjD1 VAL 1705 HG23 -0.19 -0.02 0.11 -0.04 0.95 0.81 1ukjD1 VAL 1706 H -0.20 0.64 0.42 -0.55 8.24 8.55 1ukjD1 VAL 1706 HA -0.00 0.37 1.15 -0.75 4.13 4.89 1ukjD1 VAL 1706 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 1ukjD1 VAL 1706 HG13 0.04 0.02 -0.25 -0.04 0.97 0.74 1ukjD1 VAL 1706 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 1ukjD1 HIS 1707 H 0.08 0.61 0.39 -0.55 8.41 8.94 1ukjD1 HIS 1707 HA 0.00 0.06 0.84 -0.75 4.63 4.78 1ukjD1 HIS 1707 HB2 0.02 0.00 -0.02 -0.04 3.26 3.23 1ukjD1 HIS 1707 HB3 0.03 0.00 -0.24 -0.04 3.20 2.95 1ukjD1 HIS 1707 HD2 0.02 0.00 -0.36 -0.04 6.97 6.59 1ukjD1 HIS 1707 HE1 0.05 0.05 0.01 -0.04 7.75 7.82 1ukjD1 SER 1708 H 0.08 0.23 0.09 -0.55 8.46 8.32 1ukjD1 SER 1708 HA 0.02 0.07 0.94 -0.75 4.49 4.77 1ukjD1 SER 1708 HB2 -0.09 -0.03 0.14 -0.04 3.95 3.93 1ukjD1 SER 1708 HB3 -0.03 0.08 0.26 -0.04 3.93 4.20 1ukjD1 ALA 1709 H 0.05 0.29 -0.17 -0.55 8.40 8.03 1ukjD1 ALA 1709 HA 0.04 0.07 0.38 -0.75 4.34 4.08 1ukjD1 ALA 1709 HB3 0.02 0.01 -0.20 -0.04 1.41 1.20 1ukjD1 THR 1710 H 0.01 -0.02 -0.81 -0.55 8.28 6.91 1ukjD1 THR 1710 HA 0.01 0.21 0.37 -0.75 4.39 4.24 1ukjD1 THR 1710 HB -0.00 -0.00 0.12 -0.04 4.32 4.40 1ukjD1 THR 1710 HG23 0.01 0.09 0.16 -0.04 1.22 1.45 1ukjD1 TYR 1712 HA -0.04 0.11 0.33 -0.75 4.56 4.21 1ukjD1 TYR 1712 HB2 0.01 0.01 0.05 -0.04 3.06 3.08 1ukjD1 TYR 1712 HB3 -0.00 0.04 -0.11 -0.04 2.98 2.86 1ukjD1 TYR 1712 HD2 -0.13 0.13 0.05 -0.04 7.15 7.15 1ukjD1 TYR 1712 HE2 -0.74 0.05 0.06 -0.04 6.85 6.18 1ukjD1 LEU 1713 H 0.10 0.11 0.11 -0.55 8.37 8.14 1ukjD1 LEU 1713 HA 0.06 0.07 0.34 -0.75 4.35 4.06 1ukjD1 LEU 1713 HB2 0.02 -0.07 0.19 -0.04 1.64 1.73 1ukjD1 LEU 1713 HB3 -0.00 0.05 -0.01 -0.04 1.64 1.63 1ukjD1 LEU 1713 HG 0.01 0.01 0.04 -0.04 1.64 1.65 1ukjD1 LEU 1713 HD13 -0.17 -0.04 -0.09 -0.04 0.93 0.59 1ukjD1 LEU 1713 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.79 1ukjD1 SER 1714 H 0.05 0.20 -0.14 -0.55 8.46 8.02 1ukjD1 SER 1714 HA 0.06 0.11 0.47 -0.75 4.49 4.38 1ukjD1 SER 1714 HB2 0.03 0.00 0.03 -0.04 3.95 3.97 1ukjD1 SER 1714 HB3 0.04 0.07 0.08 -0.04 3.93 4.08 1ukjD1 GLY 1715 H 0.06 0.05 -0.44 -0.55 8.43 7.56 1ukjD1 GLY 1715 HA2 0.05 0.48 0.43 -0.51 4.01 4.46 1ukjD1 GLY 1715 HA3 0.06 0.14 0.23 -0.51 4.01 3.93 1ukjD1 HIS 1716 H 0.17 0.02 -0.88 -0.55 8.41 7.18 1ukjD1 HIS 1716 HA 0.02 0.10 1.01 -0.75 4.63 5.01 1ukjD1 HIS 1716 HB2 0.00 -0.01 0.00 -0.04 3.26 3.22 1ukjD1 HIS 1716 HB3 0.00 -0.03 0.12 -0.04 3.20 3.25 1ukjD1 HIS 1716 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.87 1ukjD1 HIS 1716 HE1 0.00 0.07 -0.01 -0.04 7.75 7.77 1ukjD1 GLY 1717 H 0.04 0.12 -0.13 -0.55 8.43 7.92 1ukjD1 GLY 1717 HA2 0.02 0.12 0.30 -0.51 4.01 3.94 1ukjD1 GLY 1717 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 1ukjD1 ASP 1718 H 0.05 0.01 -0.16 -0.55 8.40 7.75 1ukjD1 ASP 1718 HA 0.04 0.25 0.92 -0.75 4.63 5.08 1ukjD1 ASP 1718 HB2 0.04 -0.04 0.10 -0.04 2.71 2.77 1ukjD1 ASP 1718 HB3 0.04 0.09 -0.04 -0.04 2.70 2.75 1ukjD1 ILE 1719 H 0.03 0.17 0.05 -0.55 8.25 7.95 1ukjD1 ILE 1719 HA 0.04 0.18 0.68 -0.75 4.18 4.34 1ukjD1 ILE 1719 HB 0.04 -0.00 0.01 -0.04 1.89 1.89 1ukjD1 ILE 1719 HG12 0.02 -0.09 -0.19 -0.04 1.49 1.19 1ukjD1 ILE 1719 HG13 0.02 -0.04 -0.64 -0.04 1.21 0.51 1ukjD1 ILE 1719 HG23 0.01 0.03 -0.32 -0.04 0.93 0.61 1ukjD1 ILE 1719 HD13 -0.00 0.05 -0.19 -0.04 0.88 0.69 1ukjD1 THR 1720 H 0.03 0.29 0.15 -0.55 8.28 8.20 1ukjD1 THR 1720 HA 0.02 0.08 0.88 -0.75 4.39 4.62 1ukjD1 THR 1720 HB 0.03 -0.04 0.12 -0.04 4.32 4.39 1ukjD1 THR 1720 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1ukjD1 ALA 1721 H 0.02 0.12 0.03 -0.55 8.40 8.03 1ukjD1 ALA 1721 HA 0.02 0.33 0.30 -0.75 4.34 4.23 1ukjD1 ALA 1721 HB3 0.02 0.03 -0.25 -0.04 1.41 1.17 1ukjD1 GLY 1722 H 0.02 0.74 0.24 -0.55 8.43 8.88 1ukjD1 GLY 1722 HA2 0.04 0.04 0.84 -0.51 4.01 4.42 1ukjD1 GLY 1722 HA3 0.03 0.30 0.07 -0.51 4.01 3.90 1ukjD1 ILE 1723 H 0.08 0.43 0.41 -0.55 8.25 8.62 1ukjD1 ILE 1723 HA 0.05 0.32 0.90 -0.75 4.18 4.70 1ukjD1 ILE 1723 HB 0.11 -0.12 -0.03 -0.04 1.89 1.80 1ukjD1 ILE 1723 HG12 0.03 -0.02 -0.62 -0.04 1.49 0.83 1ukjD1 ILE 1723 HG13 -0.01 0.01 -0.17 -0.04 1.21 1.00 1ukjD1 ILE 1723 HG23 0.07 0.01 -0.20 -0.04 0.93 0.77 1ukjD1 ILE 1723 HD13 0.01 0.03 -0.07 -0.04 0.88 0.80 1ukjD1 VAL 1724 H 0.05 0.42 0.33 -0.55 8.24 8.49 1ukjD1 VAL 1724 HA 0.05 0.28 1.04 -0.75 4.13 4.75 1ukjD1 VAL 1724 HB 0.04 0.01 0.08 -0.04 2.12 2.20 1ukjD1 VAL 1724 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 1ukjD1 VAL 1724 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.75 1ukjD1 VAL 1725 H 0.04 0.58 0.38 -0.55 8.24 8.70 1ukjD1 VAL 1725 HA 0.04 0.34 1.11 -0.75 4.13 4.86 1ukjD1 VAL 1725 HB 0.07 -0.08 0.02 -0.04 2.12 2.09 1ukjD1 VAL 1725 HG13 0.04 0.04 -0.08 -0.04 0.97 0.93 1ukjD1 VAL 1725 HG23 0.08 0.00 -0.34 -0.04 0.95 0.65 1ukjD1 GLY 1726 H 0.03 0.83 0.40 -0.55 8.43 9.15 1ukjD1 GLY 1726 HA2 0.02 0.10 0.43 -0.51 4.01 4.05 1ukjD1 GLY 1726 HA3 0.02 0.10 0.66 -0.51 4.01 4.28 1ukjD1 SER 1727 H 0.02 0.31 0.27 -0.55 8.46 8.51 1ukjD1 SER 1727 HA 0.02 0.05 0.52 -0.75 4.49 4.32 1ukjD1 SER 1727 HB2 0.02 -0.10 0.20 -0.04 3.95 4.02 1ukjD1 SER 1727 HB3 0.02 0.19 0.23 -0.04 3.93 4.32 1ukjD1 GLN 1728 H 0.02 0.19 0.21 -0.55 8.47 8.33 1ukjD1 GLN 1728 HA 0.02 0.15 0.43 -0.75 4.36 4.20 1ukjD1 GLN 1728 HB2 0.01 0.05 0.12 -0.04 2.15 2.29 1ukjD1 GLN 1728 HB3 0.01 -0.03 0.10 -0.04 2.02 2.07 1ukjD1 GLN 1728 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 1ukjD1 GLN 1728 HG3 0.01 -0.00 -0.11 -0.04 2.39 2.24 1ukjD1 GLN 1728 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1ukjD1 GLN 1728 HE22 0.01 -0.06 0.04 -0.04 7.69 7.64 1ukjD1 ALA 1729 H 0.02 0.06 -0.00 -0.55 8.40 7.92 1ukjD1 ALA 1729 HA 0.02 0.13 0.38 -0.75 4.34 4.11 1ukjD1 ALA 1729 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1ukjD1 LEU 1730 H 0.02 0.01 -0.26 -0.55 8.37 7.59 1ukjD1 LEU 1730 HA 0.03 0.17 0.44 -0.75 4.35 4.24 1ukjD1 LEU 1730 HB2 0.02 -0.08 0.06 -0.04 1.64 1.60 1ukjD1 LEU 1730 HB3 0.03 0.04 -0.13 -0.04 1.64 1.54 1ukjD1 LEU 1730 HG 0.02 -0.03 -0.01 -0.04 1.64 1.58 1ukjD1 LEU 1730 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1ukjD1 LEU 1730 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 1ukjD1 VAL 1731 H 0.02 0.41 -0.24 -0.55 8.24 7.88 1ukjD1 VAL 1731 HA 0.03 -0.02 0.23 -0.75 4.13 3.62 1ukjD1 VAL 1731 HB 0.02 0.12 -0.02 -0.04 2.12 2.20 1ukjD1 VAL 1731 HG13 0.02 -0.01 -0.33 -0.04 0.97 0.61 1ukjD1 VAL 1731 HG23 0.03 0.01 -0.24 -0.04 0.95 0.70 1ukjD1 ASP 1732 H 0.02 0.50 -0.39 -0.55 8.40 7.98 1ukjD1 ASP 1732 HA 0.02 0.01 0.41 -0.75 4.63 4.32 1ukjD1 ASP 1732 HB2 0.02 0.13 0.13 -0.04 2.71 2.96 1ukjD1 ASP 1732 HB3 0.02 -0.02 -0.05 -0.04 2.70 2.62 1ukjD1 ARG 1733 H 0.03 0.38 -0.24 -0.55 8.46 8.08 1ukjD1 ARG 1733 HA 0.03 0.04 0.35 -0.75 4.34 4.01 1ukjD1 ARG 1733 HB2 0.04 0.10 0.10 -0.04 1.90 2.10 1ukjD1 ARG 1733 HB3 0.04 0.01 0.02 -0.04 1.80 1.82 1ukjD1 ARG 1733 HG2 0.03 -0.10 0.07 -0.04 1.67 1.62 1ukjD1 ARG 1733 HG3 0.03 0.23 0.21 -0.04 1.67 2.10 1ukjD1 ARG 1733 HD2 0.02 -0.04 0.00 -0.04 3.22 3.17 1ukjD1 ARG 1733 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1ukjD1 ILE 1734 H 0.04 0.42 -0.22 -0.55 8.25 7.94 1ukjD1 ILE 1734 HA 0.06 0.01 0.39 -0.75 4.18 3.88 1ukjD1 ILE 1734 HB 0.04 0.10 0.04 -0.04 1.89 2.03 1ukjD1 ILE 1734 HG12 0.05 0.02 -0.03 -0.04 1.49 1.49 1ukjD1 ILE 1734 HG13 0.05 0.06 -0.04 -0.04 1.21 1.24 1ukjD1 ILE 1734 HG23 0.05 -0.01 -0.29 -0.04 0.93 0.64 1ukjD1 ILE 1734 HD13 0.04 -0.04 -0.25 -0.04 0.88 0.59 1ukjD1 ARG 1735 H 0.04 0.65 -0.16 -0.55 8.46 8.43 1ukjD1 ARG 1735 HA 0.04 -0.04 0.49 -0.75 4.34 4.08 1ukjD1 ARG 1735 HB2 0.03 -0.04 0.11 -0.04 1.90 1.96 1ukjD1 ARG 1735 HB3 0.03 0.09 0.22 -0.04 1.80 2.11 1ukjD1 ARG 1735 HG2 0.04 -0.04 -0.30 -0.04 1.67 1.34 1ukjD1 ARG 1735 HG3 0.03 0.02 0.10 -0.04 1.67 1.77 1ukjD1 ARG 1735 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 1ukjD1 ARG 1735 HD3 0.01 0.19 0.05 -0.04 3.22 3.43 1ukjD1 LEU 1736 H 0.04 0.75 0.05 -0.55 8.37 8.66 1ukjD1 LEU 1736 HA 0.07 0.04 0.53 -0.75 4.35 4.23 1ukjD1 LEU 1736 HB2 0.04 0.10 0.08 -0.04 1.64 1.82 1ukjD1 LEU 1736 HB3 0.05 -0.04 0.16 -0.04 1.64 1.78 1ukjD1 LEU 1736 HG 0.05 0.03 0.09 -0.04 1.64 1.77 1ukjD1 LEU 1736 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 1ukjD1 LEU 1736 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 1ukjD1 GLN 1737 H 0.04 0.10 -0.71 -0.55 8.47 7.36 1ukjD1 GLN 1737 HA 0.02 0.12 0.84 -0.75 4.36 4.59 1ukjD1 GLN 1737 HB2 0.04 0.41 0.13 -0.04 2.15 2.70 1ukjD1 GLN 1737 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.97 1ukjD1 GLN 1737 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 1ukjD1 GLN 1737 HG3 0.03 0.10 -0.16 -0.04 2.39 2.31 1ukjD1 GLN 1737 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 1ukjD1 GLN 1737 HE22 0.03 -0.00 -0.12 -0.04 7.69 7.55 1ukjD1 GLY 1738 H 0.06 0.22 0.21 -0.55 8.43 8.37 1ukjD1 GLY 1738 HA2 0.08 0.01 0.38 -0.51 4.01 3.97 1ukjD1 GLY 1738 HA3 0.09 0.12 0.43 -0.51 4.01 4.13 1ukjD1 LEU 1739 H 0.05 0.70 0.22 -0.55 8.37 8.79 1ukjD1 LEU 1739 HA 0.05 -0.06 0.57 -0.75 4.35 4.16 1ukjD1 LEU 1739 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 1ukjD1 LEU 1739 HB3 0.05 0.19 0.24 -0.04 1.64 2.08 1ukjD1 LEU 1739 HG 0.03 -0.08 -0.06 -0.04 1.64 1.49 1ukjD1 LEU 1739 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 1ukjD1 LEU 1739 HD23 0.04 -0.04 -0.22 -0.04 0.89 0.63 1ukjD1 LYS 1740 H 0.05 0.47 -0.00 -0.55 8.42 8.39 1ukjD1 LYS 1740 HA 0.07 -0.01 0.34 -0.75 4.32 3.97 1ukjD1 LYS 1740 HB2 0.08 0.06 0.12 -0.04 1.87 2.09 1ukjD1 LYS 1740 HB3 0.06 0.00 -0.13 -0.04 1.79 1.68 1ukjD1 LYS 1740 HG2 0.06 0.03 -0.30 -0.04 1.46 1.22 1ukjD1 LYS 1740 HG3 0.11 -0.10 -0.04 -0.04 1.46 1.39 1ukjD1 LYS 1740 HD2 0.17 -0.11 -0.00 -0.04 1.69 1.70 1ukjD1 LYS 1740 HD3 0.10 0.03 0.04 -0.04 1.68 1.81 1ukjD1 LYS 1740 HE2 0.11 -0.07 0.01 -0.04 2.99 3.00 1ukjD1 LYS 1740 HE3 0.07 0.13 0.03 -0.04 2.99 3.18 1ukjD1 ASP 1741 H 0.02 0.35 -0.27 -0.55 8.40 7.95 1ukjD1 ASP 1741 HA -0.00 0.13 0.90 -0.75 4.63 4.91 1ukjD1 ASP 1741 HB2 -0.02 0.18 0.09 -0.04 2.71 2.91 1ukjD1 ASP 1741 HB3 -0.04 -0.08 0.00 -0.04 2.70 2.54 1ukjD1 MET 1742 H -0.03 0.41 0.05 -0.55 8.47 8.35 1ukjD1 MET 1742 HA -0.17 0.09 0.83 -0.75 4.52 4.51 1ukjD1 MET 1742 HB2 -0.12 0.08 0.11 -0.04 2.15 2.18 1ukjD1 MET 1742 HB3 -0.51 -0.11 0.07 -0.04 2.03 1.44 1ukjD1 MET 1742 HG2 -0.33 -0.02 -0.08 -0.04 2.63 2.17 1ukjD1 MET 1742 HG3 -0.13 -0.09 -0.35 -0.04 2.56 1.94 1ukjD1 MET 1742 HE3 -0.35 0.01 0.01 -0.04 2.10 1.73 1ukjD1 THR 1743 H -0.12 0.11 0.04 -0.55 8.28 7.76 1ukjD1 THR 1743 HA 0.02 -0.04 0.34 -0.75 4.39 3.95 1ukjD1 THR 1743 HB 0.07 -0.16 -0.01 -0.04 4.32 4.19 1ukjD1 THR 1743 HG23 0.19 0.01 -0.43 -0.04 1.22 0.95 1ukjD1 GLY 1744 H 0.02 1.06 0.01 -0.55 8.43 8.97 1ukjD1 GLY 1744 HA2 0.04 0.36 0.31 -0.51 4.01 4.21 1ukjD1 GLY 1744 HA3 0.03 -0.03 0.29 -0.51 4.01 3.78 1ukjD1 ALA 1745 H 0.04 0.17 -0.17 -0.55 8.40 7.89 1ukjD1 ALA 1745 HA 0.03 0.19 0.59 -0.75 4.34 4.39 1ukjD1 ALA 1745 HB3 0.03 -0.03 0.06 -0.04 1.41 1.43 1ukjD1 VAL 1746 H 0.03 0.44 0.01 -0.55 8.24 8.16 1ukjD1 VAL 1746 HA 0.02 0.13 0.59 -0.75 4.13 4.12 1ukjD1 VAL 1746 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1ukjD1 VAL 1746 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.67 1ukjD1 VAL 1746 HG23 0.03 0.04 -0.04 -0.04 0.95 0.94 1ukjD1 LEU 1747 H 0.01 0.25 0.10 -0.55 8.37 8.19 1ukjD1 LEU 1747 HA 0.02 0.10 0.55 -0.75 4.35 4.27 1ukjD1 LEU 1747 HB2 0.02 -0.05 -0.46 -0.04 1.64 1.11 1ukjD1 LEU 1747 HB3 0.01 0.03 -0.13 -0.04 1.64 1.51 1ukjD1 LEU 1747 HG 0.01 0.04 -0.39 -0.04 1.64 1.27 1ukjD1 LEU 1747 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1ukjD1 LEU 1747 HD23 0.00 0.00 -0.17 -0.04 0.89 0.68 1ukjD1 SER 1748 H 0.03 0.15 0.14 -0.55 8.46 8.24 1ukjD1 SER 1748 HA 0.02 0.24 0.52 -0.75 4.49 4.50 1ukjD1 SER 1748 HB2 0.02 0.16 0.12 -0.04 3.95 4.21 1ukjD1 SER 1748 HB3 0.07 -0.02 0.20 -0.04 3.93 4.14 1ukjD1 PRO 1749 HA 0.01 0.05 0.30 -0.51 4.44 4.29 1ukjD1 PRO 1749 HB2 0.05 -0.01 -0.21 -0.04 2.28 2.06 1ukjD1 PRO 1749 HB3 0.04 -0.03 0.02 -0.04 2.02 2.02 1ukjD1 PRO 1749 HG2 0.04 -0.03 -0.03 -0.04 2.03 1.96 1ukjD1 PRO 1749 HG3 0.04 0.26 0.07 -0.04 2.03 2.37 1ukjD1 PRO 1749 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1ukjD1 PRO 1749 HD3 0.01 0.33 0.23 -0.04 3.65 4.18 1ukjD1 HIS 1750 H 0.13 0.12 -0.42 -0.55 8.41 7.70 1ukjD1 HIS 1750 HA -0.02 0.11 0.39 -0.75 4.63 4.36 1ukjD1 HIS 1750 HB2 -0.02 0.06 0.06 -0.04 3.26 3.32 1ukjD1 HIS 1750 HB3 -0.01 -0.06 0.06 -0.04 3.20 3.14 1ukjD1 HIS 1750 HD2 -0.02 0.02 -0.00 -0.04 6.97 6.92 1ukjD1 HIS 1750 HE1 -0.01 0.07 -0.06 -0.04 7.75 7.70 1ukjD1 ASP 1751 H 0.14 0.11 -0.22 -0.55 8.40 7.89 1ukjD1 ASP 1751 HA -0.08 0.08 0.35 -0.75 4.63 4.23 1ukjD1 ASP 1751 HB2 0.06 0.10 0.13 -0.04 2.71 2.95 1ukjD1 ASP 1751 HB3 0.03 0.01 -0.07 -0.04 2.70 2.63 1ukjD1 ALA 1752 H -0.00 0.39 -0.26 -0.55 8.40 7.98 1ukjD1 ALA 1752 HA -0.02 0.04 0.33 -0.75 4.34 3.92 1ukjD1 ALA 1752 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.29 1ukjD1 ALA 1753 H -0.07 0.59 -0.26 -0.55 8.40 8.13 1ukjD1 ALA 1753 HA -0.08 0.07 0.40 -0.75 4.34 3.97 1ukjD1 ALA 1753 HB3 -0.10 0.04 0.08 -0.04 1.41 1.39 1ukjD1 LEU 1754 H -0.19 0.53 -0.09 -0.55 8.37 8.08 1ukjD1 LEU 1754 HA -0.14 0.03 0.34 -0.75 4.35 3.82 1ukjD1 LEU 1754 HB2 -0.19 0.03 0.12 -0.04 1.64 1.57 1ukjD1 LEU 1754 HB3 -0.10 -0.04 -0.09 -0.04 1.64 1.36 1ukjD1 LEU 1754 HG -0.43 0.04 0.01 -0.04 1.64 1.22 1ukjD1 LEU 1754 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.69 1ukjD1 LEU 1754 HD23 -0.14 -0.00 0.01 -0.04 0.89 0.72 1ukjD1 LEU 1755 H -0.07 0.30 -0.73 -0.55 8.37 7.32 1ukjD1 LEU 1755 HA -0.02 0.03 0.47 -0.75 4.35 4.07 1ukjD1 LEU 1755 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.57 1ukjD1 LEU 1755 HB3 -0.03 0.15 0.11 -0.04 1.64 1.83 1ukjD1 LEU 1755 HG -0.02 0.04 -0.23 -0.04 1.64 1.40 1ukjD1 LEU 1755 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 1ukjD1 LEU 1755 HD23 -0.00 -0.05 -0.16 -0.04 0.89 0.64 1ukjD1 MET 1756 H -0.06 0.59 0.09 -0.55 8.47 8.55 1ukjD1 MET 1756 HA -0.05 0.01 0.41 -0.75 4.52 4.14 1ukjD1 MET 1756 HB2 -0.08 0.05 0.12 -0.04 2.15 2.19 1ukjD1 MET 1756 HB3 -0.08 0.06 0.04 -0.04 2.03 2.00 1ukjD1 MET 1756 HG2 -0.05 -0.05 0.03 -0.04 2.63 2.52 1ukjD1 MET 1756 HG3 -0.06 0.16 0.08 -0.04 2.56 2.70 1ukjD1 MET 1756 HE3 -0.09 0.01 -0.14 -0.04 2.10 1.85 1ukjD1 ARG 1757 H -0.08 0.44 -0.51 -0.55 8.46 7.76 1ukjD1 ARG 1757 HA -0.07 0.04 0.43 -0.75 4.34 3.99 1ukjD1 ARG 1757 HB2 -0.10 0.10 0.08 -0.04 1.90 1.93 1ukjD1 ARG 1757 HB3 -0.12 0.09 0.14 -0.04 1.80 1.87 1ukjD1 ARG 1757 HG2 -0.09 -0.01 -0.02 -0.04 1.67 1.51 1ukjD1 ARG 1757 HG3 -0.09 -0.03 -0.01 -0.04 1.67 1.51 1ukjD1 ARG 1757 HD2 -0.12 -0.03 -0.01 -0.04 3.22 3.01 1ukjD1 ARG 1757 HD3 -0.16 0.01 -0.05 -0.04 3.22 2.98 1ukjD1 GLY 1758 H -0.06 0.50 0.08 -0.55 8.43 8.40 1ukjD1 GLY 1758 HA2 -0.01 -0.06 0.39 -0.51 4.01 3.82 1ukjD1 GLY 1758 HA3 0.06 0.17 0.44 -0.51 4.01 4.16 1ukjD1 ILE 1759 H -0.02 0.34 -0.56 -0.55 8.25 7.47 1ukjD1 ILE 1759 HA 0.02 0.04 0.53 -0.75 4.18 4.01 1ukjD1 ILE 1759 HB -0.03 0.10 0.14 -0.04 1.89 2.06 1ukjD1 ILE 1759 HG12 -0.00 -0.12 0.06 -0.04 1.49 1.39 1ukjD1 ILE 1759 HG13 0.00 0.15 -0.01 -0.04 1.21 1.31 1ukjD1 ILE 1759 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 1ukjD1 ILE 1759 HD13 -0.03 -0.05 -0.09 -0.04 0.88 0.66 1ukjD1 LYS 1760 H -0.04 0.50 -0.16 -0.55 8.42 8.17 1ukjD1 LYS 1760 HA -0.06 0.17 0.39 -0.75 4.32 4.06 1ukjD1 LYS 1760 HB2 -0.04 0.09 0.14 -0.04 1.87 2.02 1ukjD1 LYS 1760 HB3 -0.06 -0.12 0.10 -0.04 1.79 1.67 1ukjD1 LYS 1760 HG2 -0.07 0.13 0.22 -0.04 1.46 1.70 1ukjD1 LYS 1760 HG3 -0.06 0.06 0.26 -0.04 1.46 1.68 1ukjD1 LYS 1760 HD2 -0.05 -0.11 0.06 -0.04 1.69 1.55 1ukjD1 LYS 1760 HD3 -0.08 -0.06 0.11 -0.04 1.68 1.61 1ukjD1 LYS 1760 HE2 -0.04 0.14 0.10 -0.04 2.99 3.14 1ukjD1 LYS 1760 HE3 -0.07 0.07 0.05 -0.04 2.99 3.00 1ukjD1 THR 1761 H 0.00 0.38 -0.61 -0.55 8.28 7.50 1ukjD1 THR 1761 HA -0.03 0.13 0.90 -0.75 4.39 4.64 1ukjD1 THR 1761 HB 0.00 -0.15 0.17 -0.04 4.32 4.31 1ukjD1 THR 1761 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 1ukjD1 LEU 1762 H -0.01 0.75 -0.23 -0.55 8.37 8.33 1ukjD1 LEU 1762 HA 0.00 0.14 0.39 -0.75 4.35 4.14 1ukjD1 LEU 1762 HB2 0.03 0.15 0.24 -0.04 1.64 2.03 1ukjD1 LEU 1762 HB3 0.07 -0.06 0.16 -0.04 1.64 1.76 1ukjD1 LEU 1762 HG -0.04 -0.08 -0.27 -0.04 1.64 1.20 1ukjD1 LEU 1762 HD13 0.06 0.00 -0.04 -0.04 0.93 0.91 1ukjD1 LEU 1762 HD23 0.29 -0.03 -0.03 -0.04 0.89 1.08 1ukjD1 ASN 1763 H -0.17 0.21 -0.08 -0.55 8.53 7.95 1ukjD1 ASN 1763 HA -1.53 0.06 0.38 -0.75 4.76 2.91 1ukjD1 ASN 1763 HB2 -0.46 0.02 -0.03 -0.04 2.88 2.37 1ukjD1 ASN 1763 HB3 -0.57 0.03 0.04 -0.04 2.79 2.25 1ukjD1 ASN 1763 HD21 -0.04 0.06 -0.03 -0.04 7.03 6.98 1ukjD1 ASN 1763 HD22 -0.08 0.01 -0.17 -0.04 7.74 7.46 1ukjD1 LEU 1764 H -0.12 0.13 -0.31 -0.55 8.37 7.52 1ukjD1 LEU 1764 HA -0.06 0.02 0.37 -0.75 4.35 3.93 1ukjD1 LEU 1764 HB2 -0.04 0.15 0.09 -0.04 1.64 1.79 1ukjD1 LEU 1764 HB3 -0.04 -0.02 0.03 -0.04 1.64 1.57 1ukjD1 LEU 1764 HG -0.05 -0.01 0.05 -0.04 1.64 1.60 1ukjD1 LEU 1764 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1ukjD1 LEU 1764 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1ukjD1 ARG 1765 H -0.05 0.68 -0.11 -0.55 8.46 8.43 1ukjD1 ARG 1765 HA -0.09 -0.02 0.42 -0.75 4.34 3.90 1ukjD1 ARG 1765 HB2 0.04 0.17 0.17 -0.04 1.90 2.23 1ukjD1 ARG 1765 HB3 0.11 -0.05 -0.01 -0.04 1.80 1.80 1ukjD1 ARG 1765 HG2 -0.05 -0.11 0.03 -0.04 1.67 1.49 1ukjD1 ARG 1765 HG3 0.01 0.12 0.08 -0.04 1.67 1.83 1ukjD1 ARG 1765 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 1ukjD1 ARG 1765 HD3 -0.01 -0.08 -0.03 -0.04 3.22 3.06 1ukjD1 MET 1766 H -0.05 0.74 -0.02 -0.55 8.47 8.60 1ukjD1 MET 1766 HA 0.07 -0.01 0.41 -0.75 4.52 4.25 1ukjD1 MET 1766 HB2 0.06 0.06 0.11 -0.04 2.15 2.35 1ukjD1 MET 1766 HB3 0.22 -0.06 -0.03 -0.04 2.03 2.12 1ukjD1 MET 1766 HG2 -0.01 0.10 -0.03 -0.04 2.63 2.66 1ukjD1 MET 1766 HG3 0.11 -0.01 0.00 -0.04 2.56 2.62 1ukjD1 MET 1766 HE3 -0.78 -0.00 0.05 -0.04 2.10 1.32 1ukjD1 ASP 1767 H 0.02 0.65 -0.23 -0.55 8.40 8.29 1ukjD1 ASP 1767 HA 0.09 -0.01 0.37 -0.75 4.63 4.33 1ukjD1 ASP 1767 HB2 0.00 0.22 0.21 -0.04 2.71 3.11 1ukjD1 ASP 1767 HB3 0.02 -0.08 -0.01 -0.04 2.70 2.59 1ukjD1 ARG 1768 H -0.04 0.44 -0.25 -0.55 8.46 8.06 1ukjD1 ARG 1768 HA -0.03 -0.01 0.58 -0.75 4.34 4.14 1ukjD1 ARG 1768 HB2 -0.07 -0.00 0.10 -0.04 1.90 1.88 1ukjD1 ARG 1768 HB3 -0.16 0.13 0.14 -0.04 1.80 1.87 1ukjD1 ARG 1768 HG2 -0.11 0.03 0.04 -0.04 1.67 1.58 1ukjD1 ARG 1768 HG3 -0.14 0.05 -0.16 -0.04 1.67 1.38 1ukjD1 ARG 1768 HD2 -0.06 0.00 0.04 -0.04 3.22 3.16 1ukjD1 ARG 1768 HD3 -0.05 -0.12 0.14 -0.04 3.22 3.15 1ukjD1 HIS 1769 H -0.03 0.60 -0.02 -0.55 8.41 8.42 1ukjD1 HIS 1769 HA 0.02 0.15 0.37 -0.75 4.63 4.41 1ukjD1 HIS 1769 HB2 -0.07 0.06 0.18 -0.04 3.26 3.39 1ukjD1 HIS 1769 HB3 -0.00 -0.13 0.00 -0.04 3.20 3.03 1ukjD1 HIS 1769 HD2 -0.02 -0.04 -0.35 -0.04 6.97 6.51 1ukjD1 HIS 1769 HE1 0.05 0.22 -0.03 -0.04 7.75 7.94 1ukjD1 CYS 1770 H 0.08 0.53 -0.29 -0.55 8.50 8.28 1ukjD1 CYS 1770 HA 0.13 0.27 0.44 -0.75 4.58 4.66 1ukjD1 CYS 1770 HB2 0.04 0.16 0.08 -0.04 2.97 3.21 1ukjD1 CYS 1770 HB3 0.06 -0.09 -0.00 -0.04 2.97 2.89 1ukjD1 ALA 1771 H 0.03 0.41 -0.13 -0.55 8.40 8.16 1ukjD1 ALA 1771 HA 0.03 0.01 0.47 -0.75 4.34 4.10 1ukjD1 ALA 1771 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 1ukjD1 ASN 1772 H 0.01 0.65 -0.18 -0.55 8.53 8.47 1ukjD1 ASN 1772 HA -0.01 -0.06 0.50 -0.75 4.76 4.44 1ukjD1 ASN 1772 HB2 0.00 0.32 0.17 -0.04 2.88 3.32 1ukjD1 ASN 1772 HB3 0.00 -0.13 -0.04 -0.04 2.79 2.58 1ukjD1 ASN 1772 HD21 -0.07 0.32 -0.09 -0.04 7.03 7.15 1ukjD1 ASN 1772 HD22 -0.06 0.09 -0.07 -0.04 7.74 7.66 1ukjD1 ALA 1773 H 0.04 0.52 -0.18 -0.55 8.40 8.24 1ukjD1 ALA 1773 HA -0.08 -0.07 0.37 -0.75 4.34 3.81 1ukjD1 ALA 1773 HB3 -0.00 0.06 0.10 -0.04 1.41 1.52 1ukjD1 GLN 1774 H 0.03 0.74 -0.04 -0.55 8.47 8.65 1ukjD1 GLN 1774 HA -0.03 -0.05 0.29 -0.75 4.36 3.82 1ukjD1 GLN 1774 HB2 0.14 0.11 0.14 -0.04 2.15 2.49 1ukjD1 GLN 1774 HB3 0.05 0.06 0.12 -0.04 2.02 2.21 1ukjD1 GLN 1774 HG2 0.08 0.02 -0.02 -0.04 2.40 2.44 1ukjD1 GLN 1774 HG3 0.07 -0.05 -0.18 -0.04 2.39 2.19 1ukjD1 GLN 1774 HE21 0.22 0.06 -0.28 -0.04 6.97 6.93 1ukjD1 GLN 1774 HE22 0.12 -0.05 -0.09 -0.04 7.69 7.63 1ukjD1 VAL 1775 H -0.01 0.45 -0.25 -0.55 8.24 7.88 1ukjD1 VAL 1775 HA 0.01 0.02 0.37 -0.75 4.13 3.77 1ukjD1 VAL 1775 HB -0.02 0.09 0.13 -0.04 2.12 2.29 1ukjD1 VAL 1775 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.78 1ukjD1 VAL 1775 HG23 0.00 0.06 0.08 -0.04 0.95 1.05 1ukjD1 LEU 1776 H -0.04 0.67 -0.11 -0.55 8.37 8.34 1ukjD1 LEU 1776 HA 0.01 -0.02 0.45 -0.75 4.35 4.03 1ukjD1 LEU 1776 HB2 -0.00 0.28 0.16 -0.04 1.64 2.04 1ukjD1 LEU 1776 HB3 -0.03 0.01 0.02 -0.04 1.64 1.59 1ukjD1 LEU 1776 HG 0.04 -0.05 -0.05 -0.04 1.64 1.54 1ukjD1 LEU 1776 HD13 0.19 -0.01 -0.09 -0.04 0.93 0.98 1ukjD1 LEU 1776 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1ukjD1 ALA 1777 H -0.19 1.00 -0.02 -0.55 8.40 8.64 1ukjD1 ALA 1777 HA -0.13 -0.04 0.36 -0.75 4.34 3.79 1ukjD1 ALA 1777 HB3 -0.38 0.01 -0.00 -0.04 1.41 1.00 1ukjD1 GLU 1778 H -0.01 0.45 -0.44 -0.55 8.60 8.05 1ukjD1 GLU 1778 HA 0.01 0.04 0.63 -0.75 4.29 4.21 1ukjD1 GLU 1778 HB2 0.04 0.13 0.14 -0.04 2.09 2.36 1ukjD1 GLU 1778 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 1ukjD1 GLU 1778 HG2 0.05 -0.09 -0.01 -0.04 2.34 2.24 1ukjD1 GLU 1778 HG3 0.04 0.28 0.02 -0.04 2.34 2.63 1ukjD1 PHE 1779 H 0.14 0.41 -0.15 -0.55 8.34 8.18 1ukjD1 PHE 1779 HA -0.04 0.07 0.52 -0.75 4.62 4.41 1ukjD1 PHE 1779 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.15 1ukjD1 PHE 1779 HB3 -0.06 0.11 0.21 -0.04 3.06 3.29 1ukjD1 PHE 1779 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 1ukjD1 PHE 1779 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.19 1ukjD1 PHE 1779 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 1ukjD1 LEU 1780 H -0.00 0.43 -0.13 -0.55 8.37 8.13 1ukjD1 LEU 1780 HA -0.31 0.04 0.44 -0.75 4.35 3.77 1ukjD1 LEU 1780 HB2 -0.19 0.06 0.06 -0.04 1.64 1.53 1ukjD1 LEU 1780 HB3 -0.39 -0.04 -0.09 -0.04 1.64 1.07 1ukjD1 LEU 1780 HG -0.06 0.09 -0.04 -0.04 1.64 1.59 1ukjD1 LEU 1780 HD13 -0.48 -0.03 -0.15 -0.04 0.93 0.23 1ukjD1 LEU 1780 HD23 -0.58 -0.02 -0.08 -0.04 0.89 0.18 1ukjD1 ALA 1781 H -0.10 0.25 -0.39 -0.55 8.40 7.62 1ukjD1 ALA 1781 HA -0.08 0.01 0.30 -0.75 4.34 3.81 1ukjD1 ALA 1781 HB3 -0.03 0.07 0.10 -0.04 1.41 1.51 1ukjD1 ARG 1782 H -0.16 0.22 -0.54 -0.55 8.46 7.43 1ukjD1 ARG 1782 HA -0.10 0.10 0.54 -0.75 4.34 4.13 1ukjD1 ARG 1782 HB2 -0.19 0.07 0.05 -0.04 1.90 1.79 1ukjD1 ARG 1782 HB3 -0.11 -0.06 0.16 -0.04 1.80 1.74 1ukjD1 ARG 1782 HG2 -0.05 -0.06 0.01 -0.04 1.67 1.54 1ukjD1 ARG 1782 HG3 -0.06 -0.03 -0.05 -0.04 1.67 1.49 1ukjD1 ARG 1782 HD2 -0.01 -0.09 0.00 -0.04 3.22 3.08 1ukjD1 ARG 1782 HD3 -0.02 0.30 0.05 -0.04 3.22 3.51 1ukjD1 GLN 1783 H -0.21 0.57 -0.64 -0.55 8.47 7.65 1ukjD1 GLN 1783 HA -0.20 0.16 0.85 -0.75 4.36 4.41 1ukjD1 GLN 1783 HB2 -0.22 0.09 0.20 -0.04 2.15 2.18 1ukjD1 GLN 1783 HB3 -0.19 -0.19 0.08 -0.04 2.02 1.68 1ukjD1 GLN 1783 HG2 -0.53 0.24 0.21 -0.04 2.40 2.28 1ukjD1 GLN 1783 HG3 -0.41 -0.14 0.02 -0.04 2.39 1.82 1ukjD1 GLN 1783 HE21 -0.70 -0.10 -0.07 -0.04 6.97 6.06 1ukjD1 GLN 1783 HE22 -0.98 0.43 -0.04 -0.04 7.69 7.05 1ukjD1 PRO 1784 HA -0.06 0.21 0.55 -0.51 4.44 4.63 1ukjD1 PRO 1784 HB2 -0.04 -0.00 0.04 -0.04 2.28 2.24 1ukjD1 PRO 1784 HB3 -0.04 0.04 0.09 -0.04 2.02 2.06 1ukjD1 PRO 1784 HG2 -0.04 0.00 0.03 -0.04 2.03 1.98 1ukjD1 PRO 1784 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 1ukjD1 PRO 1784 HD2 -0.10 0.02 0.24 -0.04 3.68 3.80 1ukjD1 PRO 1784 HD3 -0.10 0.31 0.28 -0.04 3.65 4.10 1ukjD1 GLN 1785 H -0.07 0.06 -0.27 -0.55 8.47 7.65 1ukjD1 GLN 1785 HA -0.02 0.12 0.60 -0.75 4.36 4.30 1ukjD1 GLN 1785 HB2 -0.04 -0.01 0.03 -0.04 2.15 2.09 1ukjD1 GLN 1785 HB3 -0.02 -0.06 -0.03 -0.04 2.02 1.87 1ukjD1 GLN 1785 HG2 0.00 0.01 -0.01 -0.04 2.40 2.36 1ukjD1 GLN 1785 HG3 -0.01 0.00 -0.08 -0.04 2.39 2.25 1ukjD1 GLN 1785 HE21 0.04 0.19 -0.22 -0.04 6.97 6.94 1ukjD1 GLN 1785 HE22 0.03 -0.04 -0.15 -0.04 7.69 7.49 1ukjD1 VAL 1786 H -0.08 0.22 -0.28 -0.55 8.24 7.55 1ukjD1 VAL 1786 HA 0.01 0.03 0.74 -0.75 4.13 4.16 1ukjD1 VAL 1786 HB -0.13 0.30 0.09 -0.04 2.12 2.33 1ukjD1 VAL 1786 HG13 -0.04 -0.03 -0.27 -0.04 0.97 0.58 1ukjD1 VAL 1786 HG23 -0.23 -0.06 -0.10 -0.04 0.95 0.53 1ukjD1 GLU 1787 H 0.01 0.73 0.39 -0.55 8.60 9.18 1ukjD1 GLU 1787 HA -0.02 0.24 0.83 -0.75 4.29 4.59 1ukjD1 GLU 1787 HB2 -0.01 -0.02 -0.07 -0.04 2.09 1.95 1ukjD1 GLU 1787 HB3 -0.00 -0.08 -0.02 -0.04 1.99 1.84 1ukjD1 GLU 1787 HG2 -0.00 -0.02 -0.22 -0.04 2.34 2.06 1ukjD1 GLU 1787 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 1ukjD1 LEU 1788 H -0.01 0.18 0.29 -0.55 8.37 8.28 1ukjD1 LEU 1788 HA -0.05 0.23 0.79 -0.75 4.35 4.57 1ukjD1 LEU 1788 HB2 -0.02 0.06 -0.19 -0.04 1.64 1.45 1ukjD1 LEU 1788 HB3 -0.07 -0.12 0.01 -0.04 1.64 1.41 1ukjD1 LEU 1788 HG -0.26 -0.01 -0.14 -0.04 1.64 1.19 1ukjD1 LEU 1788 HD13 0.00 0.02 0.07 -0.04 0.93 0.97 1ukjD1 LEU 1788 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.91 1ukjD1 ILE 1789 H -0.10 0.29 0.16 -0.55 8.25 8.06 1ukjD1 ILE 1789 HA -0.07 0.14 1.16 -0.75 4.18 4.66 1ukjD1 ILE 1789 HB 0.02 -0.01 0.05 -0.04 1.89 1.92 1ukjD1 ILE 1789 HG12 -0.03 0.01 -0.23 -0.04 1.49 1.20 1ukjD1 ILE 1789 HG13 -0.04 -0.07 -0.52 -0.04 1.21 0.54 1ukjD1 ILE 1789 HG23 0.07 0.01 -0.09 -0.04 0.93 0.88 1ukjD1 ILE 1789 HD13 -0.09 0.05 -0.26 -0.04 0.88 0.54 1ukjD1 HIS 1790 H 0.09 0.93 0.37 -0.55 8.41 9.25 1ukjD1 HIS 1790 HA 0.33 0.14 0.94 -0.75 4.63 5.27 1ukjD1 HIS 1790 HB2 0.20 -0.02 0.26 -0.04 3.26 3.66 1ukjD1 HIS 1790 HB3 0.28 0.02 -0.03 -0.04 3.20 3.43 1ukjD1 HIS 1790 HD2 0.09 -0.02 -0.26 -0.04 6.97 6.74 1ukjD1 HIS 1790 HE1 0.05 0.02 -0.12 -0.04 7.75 7.65 1ukjD1 TYR 1791 H 0.37 0.28 0.03 -0.55 8.29 8.42 1ukjD1 TYR 1791 HA -0.03 0.27 0.72 -0.75 4.56 4.77 1ukjD1 TYR 1791 HB2 0.07 0.06 -0.13 -0.04 3.06 3.02 1ukjD1 TYR 1791 HB3 0.05 -0.07 0.07 -0.04 2.98 2.99 1ukjD1 TYR 1791 HD2 0.02 0.09 0.03 -0.04 7.15 7.25 1ukjD1 TYR 1791 HE2 0.01 0.05 -0.21 -0.04 6.85 6.66 1ukjD1 PRO 1792 HA -1.94 0.01 0.35 -0.51 4.44 2.34 1ukjD1 PRO 1792 HB2 -0.58 0.06 0.03 -0.04 2.28 1.75 1ukjD1 PRO 1792 HB3 -0.65 -0.02 0.08 -0.04 2.02 1.39 1ukjD1 PRO 1792 HG2 -0.37 0.17 0.12 -0.04 2.03 1.90 1ukjD1 PRO 1792 HG3 -0.63 0.02 0.07 -0.04 2.03 1.45 1ukjD1 PRO 1792 HD2 -0.64 0.27 0.23 -0.04 3.68 3.50 1ukjD1 PRO 1792 HD3 -0.33 0.08 0.09 -0.04 3.65 3.45 1ukjD1 GLY 1793 H -1.23 -0.03 -0.72 -0.55 8.43 5.90 1ukjD1 GLY 1793 HA2 -0.12 0.12 0.47 -0.51 4.01 3.97 1ukjD1 GLY 1793 HA3 -0.02 -0.03 0.22 -0.51 4.01 3.67 1ukjD1 LEU 1794 H 0.21 0.33 -0.01 -0.55 8.37 8.35 1ukjD1 LEU 1794 HA 0.15 0.07 0.53 -0.75 4.35 4.36 1ukjD1 LEU 1794 HB2 0.22 0.02 0.13 -0.04 1.64 1.97 1ukjD1 LEU 1794 HB3 0.11 -0.09 0.09 -0.04 1.64 1.71 1ukjD1 LEU 1794 HG 0.30 -0.04 0.02 -0.04 1.64 1.88 1ukjD1 LEU 1794 HD13 0.09 0.04 -0.00 -0.04 0.93 1.02 1ukjD1 LEU 1794 HD23 0.12 0.01 -0.16 -0.04 0.89 0.82 1ukjD1 ALA 1795 H -0.02 0.14 0.20 -0.55 8.40 8.17 1ukjD1 ALA 1795 HA -1.04 0.17 0.42 -0.75 4.34 3.14 1ukjD1 ALA 1795 HB3 -0.23 0.01 0.11 -0.04 1.41 1.25 1ukjD1 SER 1796 H 0.01 0.01 -0.22 -0.55 8.46 7.71 1ukjD1 SER 1796 HA -0.02 0.11 0.41 -0.75 4.49 4.23 1ukjD1 SER 1796 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 1ukjD1 SER 1796 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1ukjD1 PHE 1797 H 0.26 0.27 -0.55 -0.55 8.34 7.77 1ukjD1 PHE 1797 HA 0.10 0.02 0.34 -0.75 4.62 4.32 1ukjD1 PHE 1797 HB2 0.16 0.16 0.06 -0.04 3.15 3.49 1ukjD1 PHE 1797 HB3 0.27 0.07 0.06 -0.04 3.06 3.42 1ukjD1 PHE 1797 HD2 0.11 -0.01 -0.22 -0.04 7.28 7.11 1ukjD1 PHE 1797 HE2 0.05 0.02 -0.17 -0.04 7.38 7.24 1ukjD1 PHE 1797 HZ 0.03 0.36 -0.00 -0.04 7.32 7.66 1ukjD1 PRO 1798 HA -0.10 0.14 0.47 -0.51 4.44 4.43 1ukjD1 PRO 1798 HB2 -0.34 -0.07 0.10 -0.04 2.28 1.93 1ukjD1 PRO 1798 HB3 -0.13 0.03 0.12 -0.04 2.02 2.00 1ukjD1 PRO 1798 HG2 -0.16 0.01 0.10 -0.04 2.03 1.94 1ukjD1 PRO 1798 HG3 -0.09 0.09 0.14 -0.04 2.03 2.13 1ukjD1 PRO 1798 HD2 -0.71 0.04 0.19 -0.04 3.68 3.16 1ukjD1 PRO 1798 HD3 -0.06 0.22 0.21 -0.04 3.65 3.97 1ukjD1 GLN 1799 H -0.90 0.14 -0.18 -0.55 8.47 6.99 1ukjD1 GLN 1799 HA -0.03 0.19 0.84 -0.75 4.36 4.61 1ukjD1 GLN 1799 HB2 -0.21 0.02 0.11 -0.04 2.15 2.03 1ukjD1 GLN 1799 HB3 0.09 -0.04 0.18 -0.04 2.02 2.20 1ukjD1 GLN 1799 HG2 -0.05 -0.03 0.05 -0.04 2.40 2.32 1ukjD1 GLN 1799 HG3 -0.08 0.10 0.00 -0.04 2.39 2.37 1ukjD1 GLN 1799 HE21 -0.44 0.14 0.00 -0.04 6.97 6.63 1ukjD1 GLN 1799 HE22 -0.13 0.01 -0.06 -0.04 7.69 7.48 1ukjD1 TYR 1800 H 0.24 0.68 -0.47 -0.55 8.29 8.19 1ukjD1 TYR 1800 HA 0.35 0.05 0.34 -0.75 4.56 4.54 1ukjD1 TYR 1800 HB2 0.23 0.18 0.10 -0.04 3.06 3.53 1ukjD1 TYR 1800 HB3 0.09 -0.02 0.06 -0.04 2.98 3.07 1ukjD1 TYR 1800 HD2 0.08 0.09 -0.18 -0.04 7.15 7.09 1ukjD1 TYR 1800 HE2 0.02 0.07 -0.15 -0.04 6.85 6.75 1ukjD1 THR 1801 H 0.16 0.10 -0.30 -0.55 8.28 7.70 1ukjD1 THR 1801 HA 0.02 0.18 0.57 -0.75 4.39 4.41 1ukjD1 THR 1801 HB 0.05 -0.05 0.05 -0.04 4.32 4.33 1ukjD1 THR 1801 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1ukjD1 LEU 1802 H 0.03 0.10 -0.05 -0.55 8.37 7.90 1ukjD1 LEU 1802 HA -0.01 0.07 0.44 -0.75 4.35 4.10 1ukjD1 LEU 1802 HB2 -0.00 -0.03 0.12 -0.04 1.64 1.68 1ukjD1 LEU 1802 HB3 0.00 0.06 0.07 -0.04 1.64 1.73 1ukjD1 LEU 1802 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 1ukjD1 LEU 1802 HD13 -0.04 0.02 -0.26 -0.04 0.93 0.61 1ukjD1 LEU 1802 HD23 -0.02 -0.01 0.08 -0.04 0.89 0.90 1ukjD1 ALA 1803 H 0.03 0.61 -0.16 -0.55 8.40 8.33 1ukjD1 ALA 1803 HA -0.03 -0.03 0.41 -0.75 4.34 3.92 1ukjD1 ALA 1803 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 1ukjD1 ARG 1804 H -0.19 0.37 -0.21 -0.55 8.46 7.87 1ukjD1 ARG 1804 HA -0.17 0.20 0.42 -0.75 4.34 4.04 1ukjD1 ARG 1804 HB2 -0.24 0.07 0.18 -0.04 1.90 1.88 1ukjD1 ARG 1804 HB3 -0.14 -0.04 0.07 -0.04 1.80 1.65 1ukjD1 ARG 1804 HG2 -0.23 0.01 0.04 -0.04 1.67 1.45 1ukjD1 ARG 1804 HG3 -0.47 -0.01 0.02 -0.04 1.67 1.17 1ukjD1 ARG 1804 HD2 -0.63 0.00 0.03 -0.04 3.22 2.58 1ukjD1 ARG 1804 HD3 -0.67 0.03 0.04 -0.04 3.22 2.58 1ukjD1 GLN 1805 H -0.06 0.21 -0.52 -0.55 8.47 7.55 1ukjD1 GLN 1805 HA -0.05 0.18 0.77 -0.75 4.36 4.51 1ukjD1 GLN 1805 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.10 1ukjD1 GLN 1805 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.98 1ukjD1 GLN 1805 HG2 -0.03 0.34 0.17 -0.04 2.40 2.84 1ukjD1 GLN 1805 HG3 -0.03 0.33 0.17 -0.04 2.39 2.82 1ukjD1 GLN 1805 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 1ukjD1 GLN 1805 HE22 -0.01 0.04 -0.09 -0.04 7.69 7.59 1ukjD1 GLN 1806 H -0.06 0.27 -0.13 -0.55 8.47 8.01 1ukjD1 GLN 1806 HA -0.03 0.14 0.91 -0.75 4.36 4.63 1ukjD1 GLN 1806 HB2 -0.03 0.13 0.16 -0.04 2.15 2.38 1ukjD1 GLN 1806 HB3 -0.02 -0.08 -0.01 -0.04 2.02 1.87 1ukjD1 GLN 1806 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.37 1ukjD1 GLN 1806 HG3 -0.01 0.03 -0.08 -0.04 2.39 2.28 1ukjD1 GLN 1806 HE21 0.02 0.12 0.13 -0.04 6.97 7.19 1ukjD1 GLN 1806 HE22 0.00 0.08 0.00 -0.04 7.69 7.73 1ukjD1 MET 1807 H -0.08 0.63 0.19 -0.55 8.47 8.65 1ukjD1 MET 1807 HA -0.09 0.37 1.12 -0.75 4.52 5.17 1ukjD1 MET 1807 HB2 -0.13 -0.02 -0.12 -0.04 2.15 1.84 1ukjD1 MET 1807 HB3 -0.11 0.01 0.03 -0.04 2.03 1.93 1ukjD1 MET 1807 HG2 -0.05 -0.03 -0.15 -0.04 2.63 2.36 1ukjD1 MET 1807 HG3 -0.07 -0.03 -0.02 -0.04 2.56 2.40 1ukjD1 MET 1807 HE3 -0.09 -0.01 -0.09 -0.04 2.10 1.87 1ukjD1 SER 1808 H -0.16 0.62 0.32 -0.55 8.46 8.69 1ukjD1 SER 1808 HA -0.13 0.13 0.51 -0.75 4.49 4.25 1ukjD1 SER 1808 HB2 -0.21 -0.07 0.11 -0.04 3.95 3.75 1ukjD1 SER 1808 HB3 -0.18 0.02 0.09 -0.04 3.93 3.82 1ukjD1 GLN 1809 H -0.16 0.17 -0.09 -0.55 8.47 7.84 1ukjD1 GLN 1809 HA -0.12 0.23 0.67 -0.75 4.36 4.39 1ukjD1 GLN 1809 HB2 -0.14 -0.06 0.00 -0.04 2.15 1.91 1ukjD1 GLN 1809 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.91 1ukjD1 GLN 1809 HG2 -0.10 0.16 -0.00 -0.04 2.40 2.41 1ukjD1 GLN 1809 HG3 -0.20 -0.06 -0.52 -0.04 2.39 1.56 1ukjD1 GLN 1809 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 1ukjD1 GLN 1809 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.63 1ukjD1 PRO 1810 HA -0.30 0.05 0.26 -0.51 4.44 3.94 1ukjD1 PRO 1810 HB2 -0.83 -0.04 -0.07 -0.04 2.28 1.30 1ukjD1 PRO 1810 HB3 -0.46 0.05 -0.26 -0.04 2.02 1.31 1ukjD1 PRO 1810 HG2 0.02 0.07 0.04 -0.04 2.03 2.12 1ukjD1 PRO 1810 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 1ukjD1 PRO 1810 HD2 -0.07 0.11 0.21 -0.04 3.68 3.90 1ukjD1 PRO 1810 HD3 -0.13 0.21 0.07 -0.04 3.65 3.76 1ukjD1 GLY 1811 H -0.07 0.01 -0.63 -0.55 8.43 7.19 1ukjD1 GLY 1811 HA2 -0.07 0.07 0.28 -0.51 4.01 3.79 1ukjD1 GLY 1811 HA3 -0.03 0.10 0.68 -0.51 4.01 4.26 1ukjD1 GLY 1812 H -0.01 0.15 0.17 -0.55 8.43 8.19 1ukjD1 GLY 1812 HA2 0.16 0.27 0.73 -0.51 4.01 4.65 1ukjD1 GLY 1812 HA3 0.10 0.05 0.27 -0.51 4.01 3.91 1ukjD1 MET 1813 H 0.12 0.11 0.07 -0.55 8.47 8.22 1ukjD1 MET 1813 HA 0.09 0.23 1.14 -0.75 4.52 5.22 1ukjD1 MET 1813 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1ukjD1 MET 1813 HB3 -0.02 0.02 0.05 -0.04 2.03 2.05 1ukjD1 MET 1813 HG2 -0.05 -0.08 -0.05 -0.04 2.63 2.40 1ukjD1 MET 1813 HG3 -0.85 -0.04 0.01 -0.04 2.56 1.63 1ukjD1 MET 1813 HE3 -0.09 0.03 -0.09 -0.04 2.10 1.92 1ukjD1 ILE 1814 H 0.14 0.75 0.45 -0.55 8.25 9.04 1ukjD1 ILE 1814 HA 0.26 0.29 1.09 -0.75 4.18 5.07 1ukjD1 ILE 1814 HB 0.16 -0.09 0.07 -0.04 1.89 1.99 1ukjD1 ILE 1814 HG12 -0.16 0.08 -0.21 -0.04 1.49 1.15 1ukjD1 ILE 1814 HG13 0.05 -0.03 -0.39 -0.04 1.21 0.81 1ukjD1 ILE 1814 HG23 0.15 0.00 -0.15 -0.04 0.93 0.89 1ukjD1 ILE 1814 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.65 1ukjD1 ALA 1815 H 0.28 0.54 0.37 -0.55 8.40 9.04 1ukjD1 ALA 1815 HA 0.11 0.27 1.12 -0.75 4.34 5.08 1ukjD1 ALA 1815 HB3 0.23 -0.05 0.14 -0.04 1.41 1.68 1ukjD1 PHE 1816 H -0.24 0.58 0.44 -0.55 8.34 8.56 1ukjD1 PHE 1816 HA -0.14 0.09 0.76 -0.75 4.62 4.58 1ukjD1 PHE 1816 HB2 -0.11 0.13 0.21 -0.04 3.15 3.35 1ukjD1 PHE 1816 HB3 -0.06 -0.00 -0.11 -0.04 3.06 2.85 1ukjD1 PHE 1816 HD2 -0.11 -0.01 -0.30 -0.04 7.28 6.82 1ukjD1 PHE 1816 HE2 -0.30 -0.01 -0.17 -0.04 7.38 6.86 1ukjD1 PHE 1816 HZ -0.78 0.00 -0.13 -0.04 7.32 6.37 1ukjD1 GLU 1817 H 0.08 0.74 0.42 -0.55 8.60 9.29 1ukjD1 GLU 1817 HA -0.14 0.37 1.18 -0.75 4.29 4.95 1ukjD1 GLU 1817 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.15 1ukjD1 GLU 1817 HB3 -0.01 0.07 -0.12 -0.04 1.99 1.89 1ukjD1 GLU 1817 HG2 -0.00 -0.16 -0.19 -0.04 2.34 1.95 1ukjD1 GLU 1817 HG3 0.02 0.02 -0.23 -0.04 2.34 2.10 1ukjD1 LEU 1818 H -0.12 0.56 0.31 -0.55 8.37 8.57 1ukjD1 LEU 1818 HA 0.01 0.23 0.83 -0.75 4.35 4.67 1ukjD1 LEU 1818 HB2 -0.12 -0.08 0.12 -0.04 1.64 1.52 1ukjD1 LEU 1818 HB3 -0.05 0.02 0.02 -0.04 1.64 1.59 1ukjD1 LEU 1818 HG -0.09 -0.04 -0.09 -0.04 1.64 1.38 1ukjD1 LEU 1818 HD13 -0.34 -0.00 -0.22 -0.04 0.93 0.32 1ukjD1 LEU 1818 HD23 -0.06 0.03 -0.13 -0.04 0.89 0.69 1ukjD1 LYS 1819 H -0.01 0.98 0.36 -0.55 8.42 9.20 1ukjD1 LYS 1819 HA -0.01 -0.01 0.38 -0.75 4.32 3.93 1ukjD1 LYS 1819 HB2 -0.01 0.20 0.15 -0.04 1.87 2.17 1ukjD1 LYS 1819 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.71 1ukjD1 LYS 1819 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.41 1ukjD1 LYS 1819 HG3 -0.01 -0.10 0.04 -0.04 1.46 1.35 1ukjD1 LYS 1819 HD2 -0.02 -0.11 -0.21 -0.04 1.69 1.31 1ukjD1 LYS 1819 HD3 -0.02 0.05 -0.51 -0.04 1.68 1.15 1ukjD1 LYS 1819 HE2 -0.02 0.09 0.06 -0.04 2.99 3.08 1ukjD1 LYS 1819 HE3 -0.01 -0.13 0.00 -0.04 2.99 2.80 1ukjD1 GLY 1820 H -0.01 0.11 -0.21 -0.55 8.43 7.77 1ukjD1 GLY 1820 HA2 0.00 0.13 0.45 -0.51 4.01 4.07 1ukjD1 GLY 1820 HA3 -0.00 0.06 0.31 -0.51 4.01 3.86 1ukjD1 GLY 1821 H -0.01 0.39 -0.61 -0.55 8.43 7.65 1ukjD1 GLY 1821 HA2 0.00 -0.12 0.13 -0.51 4.01 3.52 1ukjD1 GLY 1821 HA3 0.01 0.03 0.26 -0.51 4.01 3.81 1ukjD1 ILE 1822 H 0.04 0.02 0.10 -0.55 8.25 7.86 1ukjD1 ILE 1822 HA 0.18 -0.02 0.52 -0.75 4.18 4.11 1ukjD1 ILE 1822 HB 0.05 -0.07 0.22 -0.04 1.89 2.05 1ukjD1 ILE 1822 HG12 0.09 -0.07 0.03 -0.04 1.49 1.50 1ukjD1 ILE 1822 HG13 0.10 -0.01 0.03 -0.04 1.21 1.29 1ukjD1 ILE 1822 HG23 0.03 0.02 -0.06 -0.04 0.93 0.87 1ukjD1 ILE 1822 HD13 -0.01 0.05 0.04 -0.04 0.88 0.92 1ukjD1 GLY 1823 H 0.12 -0.08 0.16 -0.55 8.43 8.09 1ukjD1 GLY 1823 HA2 0.05 0.02 0.41 -0.51 4.01 3.98 1ukjD1 GLY 1823 HA3 0.04 0.34 0.86 -0.51 4.01 4.74 1ukjD1 ALA 1824 H 0.01 0.59 -0.51 -0.55 8.40 7.94 1ukjD1 ALA 1824 HA 0.03 0.27 0.58 -0.75 4.34 4.46 1ukjD1 ALA 1824 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.38 1ukjD1 GLY 1825 H -0.11 0.40 0.05 -0.55 8.43 8.22 1ukjD1 GLY 1825 HA2 -0.29 0.11 0.38 -0.51 4.01 3.70 1ukjD1 GLY 1825 HA3 -0.82 0.04 0.20 -0.51 4.01 2.93 1ukjD1 ARG 1826 H 0.05 -0.13 -0.25 -0.55 8.46 7.59 1ukjD1 ARG 1826 HA 0.17 0.06 0.38 -0.75 4.34 4.20 1ukjD1 ARG 1826 HB2 0.16 -0.03 0.07 -0.04 1.90 2.06 1ukjD1 ARG 1826 HB3 0.09 -0.01 0.11 -0.04 1.80 1.95 1ukjD1 ARG 1826 HG2 0.07 0.02 -0.22 -0.04 1.67 1.50 1ukjD1 ARG 1826 HG3 0.07 0.03 -0.00 -0.04 1.67 1.73 1ukjD1 ARG 1826 HD2 0.04 0.08 -0.11 -0.04 3.22 3.19 1ukjD1 ARG 1826 HD3 0.04 0.03 -0.03 -0.04 3.22 3.21 1ukjD1 ARG 1827 H 0.06 0.45 -0.29 -0.55 8.46 8.12 1ukjD1 ARG 1827 HA 0.04 0.03 0.31 -0.75 4.34 3.97 1ukjD1 ARG 1827 HB2 0.05 0.26 0.28 -0.04 1.90 2.45 1ukjD1 ARG 1827 HB3 0.05 0.11 -0.04 -0.04 1.80 1.88 1ukjD1 ARG 1827 HG2 0.03 -0.01 0.04 -0.04 1.67 1.68 1ukjD1 ARG 1827 HG3 0.03 -0.11 0.05 -0.04 1.67 1.60 1ukjD1 ARG 1827 HD2 0.03 0.05 0.00 -0.04 3.22 3.25 1ukjD1 ARG 1827 HD3 0.03 -0.09 -0.01 -0.04 3.22 3.11 1ukjD1 PHE 1828 H 0.17 0.46 -0.37 -0.55 8.34 8.05 1ukjD1 PHE 1828 HA -0.00 0.16 0.25 -0.75 4.62 4.27 1ukjD1 PHE 1828 HB2 -0.02 0.07 0.04 -0.04 3.15 3.20 1ukjD1 PHE 1828 HB3 -0.08 -0.05 0.16 -0.04 3.06 3.05 1ukjD1 PHE 1828 HD2 -0.02 0.03 -0.26 -0.04 7.28 6.99 1ukjD1 PHE 1828 HE2 -0.02 0.00 -0.12 -0.04 7.38 7.20 1ukjD1 PHE 1828 HZ -0.05 -0.05 -0.11 -0.04 7.32 7.06 1ukjD1 MET 1829 H 0.26 0.60 -0.10 -0.55 8.47 8.69 1ukjD1 MET 1829 HA 0.02 -0.06 0.29 -0.75 4.52 4.01 1ukjD1 MET 1829 HB2 0.12 0.11 0.14 -0.04 2.15 2.47 1ukjD1 MET 1829 HB3 0.10 -0.05 -0.08 -0.04 2.03 1.96 1ukjD1 MET 1829 HG2 0.21 0.11 0.04 -0.04 2.63 2.95 1ukjD1 MET 1829 HG3 0.17 -0.15 -0.09 -0.04 2.56 2.46 1ukjD1 MET 1829 HE3 0.20 0.01 -0.19 -0.04 2.10 2.08 1ukjD1 ASN 1830 H 0.04 0.72 -0.20 -0.55 8.53 8.55 1ukjD1 ASN 1830 HA 0.01 -0.00 0.36 -0.75 4.76 4.38 1ukjD1 ASN 1830 HB2 0.03 0.19 0.08 -0.04 2.88 3.14 1ukjD1 ASN 1830 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 1ukjD1 ASN 1830 HD21 0.03 -0.06 0.00 -0.04 7.03 6.96 1ukjD1 ASN 1830 HD22 0.02 -0.00 -0.00 -0.04 7.74 7.72 1ukjD1 ALA 1831 H -0.10 0.35 -0.87 -0.55 8.40 7.24 1ukjD1 ALA 1831 HA -0.04 0.11 0.89 -0.75 4.34 4.55 1ukjD1 ALA 1831 HB3 -0.09 0.00 0.04 -0.04 1.41 1.33 1ukjD1 LEU 1832 H -0.19 0.29 0.07 -0.55 8.37 7.98 1ukjD1 LEU 1832 HA -0.15 -0.09 0.39 -0.75 4.35 3.74 1ukjD1 LEU 1832 HB2 -0.07 0.20 0.06 -0.04 1.64 1.79 1ukjD1 LEU 1832 HB3 0.01 -0.08 -0.10 -0.04 1.64 1.44 1ukjD1 LEU 1832 HG -0.63 0.15 -0.07 -0.04 1.64 1.05 1ukjD1 LEU 1832 HD13 -0.03 -0.04 -0.16 -0.04 0.93 0.66 1ukjD1 LEU 1832 HD23 -0.39 -0.03 -0.10 -0.04 0.89 0.34 1ukjD1 GLN 1833 H 0.01 -0.17 0.25 -0.55 8.47 8.01 1ukjD1 GLN 1833 HA 0.00 0.30 0.96 -0.75 4.36 4.87 1ukjD1 GLN 1833 HB2 0.00 -0.10 0.04 -0.04 2.15 2.04 1ukjD1 GLN 1833 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.03 1ukjD1 GLN 1833 HG2 -0.03 0.32 -0.32 -0.04 2.40 2.33 1ukjD1 GLN 1833 HG3 -0.02 -0.08 0.03 -0.04 2.39 2.28 1ukjD1 GLN 1833 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.87 1ukjD1 GLN 1833 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.59 1ukjD1 LEU 1834 H 0.07 -0.15 0.20 -0.55 8.37 7.95 1ukjD1 LEU 1834 HA -0.01 0.21 0.81 -0.75 4.35 4.60 1ukjD1 LEU 1834 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 1ukjD1 LEU 1834 HB3 0.04 -0.07 0.11 -0.04 1.64 1.67 1ukjD1 LEU 1834 HG -0.18 -0.04 -0.20 -0.04 1.64 1.17 1ukjD1 LEU 1834 HD13 -0.07 0.02 0.06 -0.04 0.93 0.89 1ukjD1 LEU 1834 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.57 1ukjD1 PHE 1835 H 0.28 -0.13 0.06 -0.55 8.34 7.99 1ukjD1 PHE 1835 HA 0.01 0.10 0.38 -0.75 4.62 4.36 1ukjD1 PHE 1835 HB2 -0.01 -0.08 -0.02 -0.04 3.15 2.99 1ukjD1 PHE 1835 HB3 0.03 0.11 -0.23 -0.04 3.06 2.93 1ukjD1 PHE 1835 HD2 0.03 -0.00 -0.23 -0.04 7.28 7.04 1ukjD1 PHE 1835 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 1ukjD1 PHE 1835 HZ 0.05 0.01 -0.08 -0.04 7.32 7.25 1ukjD1 SER 1836 H 0.12 0.44 0.27 -0.55 8.46 8.74 1ukjD1 SER 1836 HA 0.06 0.22 0.74 -0.75 4.49 4.76 1ukjD1 SER 1836 HB2 0.04 0.09 0.08 -0.04 3.95 4.12 1ukjD1 SER 1836 HB3 0.05 -0.00 -0.15 -0.04 3.93 3.79 1ukjD1 ARG 1837 H 0.05 0.21 0.09 -0.55 8.46 8.26 1ukjD1 ARG 1837 HA 0.08 0.19 0.75 -0.75 4.34 4.60 1ukjD1 ARG 1837 HB2 0.04 0.00 0.19 -0.04 1.90 2.09 1ukjD1 ARG 1837 HB3 0.05 -0.05 0.03 -0.04 1.80 1.79 1ukjD1 ARG 1837 HG2 0.06 -0.09 -0.09 -0.04 1.67 1.52 1ukjD1 ARG 1837 HG3 0.05 0.06 -0.13 -0.04 1.67 1.60 1ukjD1 ARG 1837 HD2 0.04 -0.07 -0.05 -0.04 3.22 3.10 1ukjD1 ARG 1837 HD3 0.03 0.03 -0.23 -0.04 3.22 3.01 1ukjD1 ALA 1838 H 0.07 0.63 0.30 -0.55 8.40 8.85 1ukjD1 ALA 1838 HA 0.05 -0.03 0.46 -0.75 4.34 4.06 1ukjD1 ALA 1838 HB3 0.04 0.06 -0.12 -0.04 1.41 1.35 1ukjD1 VAL 1839 H 0.05 0.09 0.14 -0.55 8.24 7.96 1ukjD1 VAL 1839 HA 0.07 0.08 0.58 -0.75 4.13 4.11 1ukjD1 VAL 1839 HB 0.09 -0.10 0.10 -0.04 2.12 2.17 1ukjD1 VAL 1839 HG13 0.05 -0.00 0.01 -0.04 0.97 0.99 1ukjD1 VAL 1839 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 1ukjD1 SER 1840 H 0.09 -0.02 0.09 -0.55 8.46 8.07 1ukjD1 SER 1840 HA 0.05 -0.09 0.33 -0.75 4.49 4.02 1ukjD1 SER 1840 HB2 0.04 -0.08 -0.25 -0.04 3.95 3.62 1ukjD1 SER 1840 HB3 0.01 0.17 0.24 -0.04 3.93 4.32 1ukjD1 LEU 1841 H -0.08 0.27 0.15 -0.55 8.37 8.16 1ukjD1 LEU 1841 HA -0.11 0.19 0.60 -0.75 4.35 4.27 1ukjD1 LEU 1841 HB2 -0.34 -0.03 0.13 -0.04 1.64 1.36 1ukjD1 LEU 1841 HB3 -0.12 0.06 -0.17 -0.04 1.64 1.36 1ukjD1 LEU 1841 HG -0.25 0.04 -0.23 -0.04 1.64 1.16 1ukjD1 LEU 1841 HD13 -0.63 0.01 -0.10 -0.04 0.93 0.17 1ukjD1 LEU 1841 HD23 0.07 -0.06 -0.16 -0.04 0.89 0.69 1ukjD1 GLY 1842 H -0.51 0.18 0.12 -0.55 8.43 7.67 1ukjD1 GLY 1842 HA2 -1.13 0.07 0.35 -0.51 4.01 2.79 1ukjD1 GLY 1842 HA3 -0.74 0.17 0.54 -0.51 4.01 3.46 1ukjD1 ASP 1843 H -0.11 0.06 -0.20 -0.55 8.40 7.61 1ukjD1 ASP 1843 HA -0.04 0.20 0.60 -0.75 4.63 4.64 1ukjD1 ASP 1843 HB2 -0.03 0.17 -0.06 -0.04 2.71 2.76 1ukjD1 ASP 1843 HB3 -0.02 -0.18 -0.01 -0.04 2.70 2.45 1ukjD1 ALA 1844 H -0.09 0.20 0.21 -0.55 8.40 8.18 1ukjD1 ALA 1844 HA -0.05 0.07 0.48 -0.75 4.34 4.09 1ukjD1 ALA 1844 HB3 -0.14 0.02 0.12 -0.04 1.41 1.37 1ukjD1 GLU 1845 H -0.03 0.02 -0.30 -0.55 8.60 7.75 1ukjD1 GLU 1845 HA -0.07 0.04 0.66 -0.75 4.29 4.17 1ukjD1 GLU 1845 HB2 -0.02 -0.04 -0.01 -0.04 2.09 1.98 1ukjD1 GLU 1845 HB3 -0.03 0.13 -0.16 -0.04 1.99 1.88 1ukjD1 GLU 1845 HG2 -0.03 0.08 -0.02 -0.04 2.34 2.33 1ukjD1 GLU 1845 HG3 -0.04 -0.02 -0.04 -0.04 2.34 2.20 1ukjD1 SER 1846 H -0.17 0.10 0.17 -0.55 8.46 8.01 1ukjD1 SER 1846 HA -0.08 0.36 0.63 -0.75 4.49 4.64 1ukjD1 SER 1846 HB2 -0.79 0.01 0.09 -0.04 3.95 3.22 1ukjD1 SER 1846 HB3 -1.11 0.05 0.06 -0.04 3.93 2.88 1ukjD1 LEU 1847 H 0.10 0.39 0.36 -0.55 8.37 8.67 1ukjD1 LEU 1847 HA 0.14 0.11 1.00 -0.75 4.35 4.84 1ukjD1 LEU 1847 HB2 0.07 -0.02 0.04 -0.04 1.64 1.69 1ukjD1 LEU 1847 HB3 0.08 0.13 -0.01 -0.04 1.64 1.79 1ukjD1 LEU 1847 HG 0.02 0.08 -0.31 -0.04 1.64 1.38 1ukjD1 LEU 1847 HD13 0.01 0.02 -0.36 -0.04 0.93 0.55 1ukjD1 LEU 1847 HD23 0.03 0.00 -0.24 -0.04 0.89 0.64 1ukjD1 ALA 1848 H 0.16 0.78 0.46 -0.55 8.40 9.25 1ukjD1 ALA 1848 HA 0.15 0.28 1.06 -0.75 4.34 5.08 1ukjD1 ALA 1848 HB3 0.14 -0.02 -0.08 -0.04 1.41 1.40 1ukjD1 GLN 1849 H 0.07 0.46 0.32 -0.55 8.47 8.77 1ukjD1 GLN 1849 HA 0.09 0.05 0.59 -0.75 4.36 4.33 1ukjD1 GLN 1849 HB2 0.05 -0.10 0.03 -0.04 2.15 2.09 1ukjD1 GLN 1849 HB3 0.07 0.29 -0.35 -0.04 2.02 1.98 1ukjD1 GLN 1849 HG2 0.05 0.07 0.08 -0.04 2.40 2.56 1ukjD1 GLN 1849 HG3 0.03 -0.08 -0.23 -0.04 2.39 2.06 1ukjD1 GLN 1849 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.91 1ukjD1 GLN 1849 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 1ukjD1 HIS 1850 H 0.12 0.21 0.03 -0.55 8.41 8.22 1ukjD1 HIS 1850 HA -0.08 0.32 0.94 -0.75 4.63 5.07 1ukjD1 HIS 1850 HB2 -0.00 0.10 -0.11 -0.04 3.26 3.21 1ukjD1 HIS 1850 HB3 0.01 0.02 0.06 -0.04 3.20 3.24 1ukjD1 HIS 1850 HD2 -0.11 0.37 -0.22 -0.04 6.97 6.97 1ukjD1 HIS 1850 HE1 -0.01 -0.11 -0.04 -0.04 7.75 7.54 1ukjD1 PRO 1851 HA -0.11 -0.18 0.44 -0.51 4.44 4.08 1ukjD1 PRO 1851 HB2 -0.30 0.11 0.07 -0.04 2.28 2.12 1ukjD1 PRO 1851 HB3 -0.61 0.03 0.05 -0.04 2.02 1.45 1ukjD1 PRO 1851 HG2 -0.16 0.10 0.05 -0.04 2.03 1.97 1ukjD1 PRO 1851 HG3 -0.15 -0.00 0.05 -0.04 2.03 1.88 1ukjD1 PRO 1851 HD2 -0.01 0.47 0.29 -0.04 3.68 4.39 1ukjD1 PRO 1851 HD3 -0.02 0.18 -0.13 -0.04 3.65 3.64 1ukjD1 ALA 1852 H -0.34 0.23 -0.22 -0.55 8.40 7.52 1ukjD1 ALA 1852 HA -0.18 0.11 0.12 -0.75 4.34 3.64 1ukjD1 ALA 1852 HB3 -0.26 0.06 0.04 -0.04 1.41 1.21 1ukjD1 SER 1853 H -0.53 0.39 -0.58 -0.55 8.46 7.20 1ukjD1 SER 1853 HA -0.10 0.26 0.93 -0.75 4.49 4.83 1ukjD1 SER 1853 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 1ukjD1 SER 1853 HB3 -0.07 -0.10 -0.16 -0.04 3.93 3.56 1ukjD1 MET 1854 H -0.12 0.20 0.06 -0.55 8.47 8.06 1ukjD1 MET 1854 HA -0.00 0.32 1.04 -0.75 4.52 5.13 1ukjD1 MET 1854 HB2 0.00 -0.14 0.00 -0.04 2.15 1.97 1ukjD1 MET 1854 HB3 0.02 0.03 0.01 -0.04 2.03 2.05 1ukjD1 MET 1854 HG2 0.04 0.12 -0.06 -0.04 2.63 2.69 1ukjD1 MET 1854 HG3 0.04 0.00 -0.27 -0.04 2.56 2.30 1ukjD1 MET 1854 HE3 0.05 0.03 -0.08 -0.04 2.10 2.06 1ukjD1 THR 1855 H 0.02 0.05 0.13 -0.55 8.28 7.93 1ukjD1 THR 1855 HA 0.01 0.17 0.51 -0.75 4.39 4.33 1ukjD1 THR 1855 HB 0.07 0.03 0.07 -0.04 4.32 4.45 1ukjD1 THR 1855 HG23 0.04 -0.00 0.02 -0.04 1.22 1.24 1ukjD1 HIS 1856 H 0.08 0.39 0.02 -0.55 8.41 8.34 1ukjD1 HIS 1856 HA -0.19 0.19 0.86 -0.75 4.63 4.73 1ukjD1 HIS 1856 HB2 -0.24 -0.01 -0.35 -0.04 3.26 2.62 1ukjD1 HIS 1856 HB3 -0.40 -0.01 0.03 -0.04 3.20 2.77 1ukjD1 HIS 1856 HD2 -0.75 0.04 -0.04 -0.04 6.97 6.17 1ukjD1 HIS 1856 HE1 -0.17 -0.05 -0.06 -0.04 7.75 7.43 1ukjD1 SER 1857 H -0.02 0.22 -0.63 -0.55 8.46 7.48 1ukjD1 SER 1857 HA -0.03 0.25 0.18 -0.75 4.49 4.14 1ukjD1 SER 1857 HB2 -0.02 0.03 0.01 -0.04 3.95 3.92 1ukjD1 SER 1857 HB3 -0.02 0.05 -0.36 -0.04 3.93 3.55 1ukjD1 SER 1858 H 0.02 -0.02 -0.64 -0.55 8.46 7.27 1ukjD1 SER 1858 HA 0.02 0.05 0.32 -0.75 4.49 4.12 1ukjD1 SER 1858 HB2 0.07 -0.01 -0.11 -0.04 3.95 3.85 1ukjD1 SER 1858 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 1ukjD1 TYR 1859 H 0.35 0.08 -0.20 -0.55 8.29 7.97 1ukjD1 TYR 1859 HA -0.09 0.03 0.34 -0.75 4.56 4.09 1ukjD1 TYR 1859 HB2 -0.06 0.18 0.04 -0.04 3.06 3.17 1ukjD1 TYR 1859 HB3 -0.09 -0.37 0.23 -0.04 2.98 2.71 1ukjD1 TYR 1859 HD2 -0.20 -0.11 -0.13 -0.04 7.15 6.68 1ukjD1 TYR 1859 HE2 -0.98 0.04 -0.06 -0.04 6.85 5.80 1ukjD1 THR 1860 H 0.09 -0.03 0.21 -0.55 8.28 8.00 1ukjD1 THR 1860 HA 0.01 0.39 0.86 -0.75 4.39 4.89 1ukjD1 THR 1860 HB -0.01 0.04 0.15 -0.04 4.32 4.46 1ukjD1 THR 1860 HG23 -0.02 0.05 -0.09 -0.04 1.22 1.11 1ukjD1 PRO 1861 HA -0.02 0.07 0.38 -0.51 4.44 4.36 1ukjD1 PRO 1861 HB2 -0.02 -0.01 0.10 -0.04 2.28 2.31 1ukjD1 PRO 1861 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1ukjD1 PRO 1861 HG2 0.00 0.07 0.12 -0.04 2.03 2.18 1ukjD1 PRO 1861 HG3 0.00 0.08 0.13 -0.04 2.03 2.20 1ukjD1 PRO 1861 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 1ukjD1 PRO 1861 HD3 0.00 0.26 0.20 -0.04 3.65 4.07 1ukjD1 GLU 1862 H -0.07 0.11 -0.23 -0.55 8.60 7.87 1ukjD1 GLU 1862 HA -0.49 0.07 0.34 -0.75 4.29 3.46 1ukjD1 GLU 1862 HB2 -0.12 0.06 -0.03 -0.04 2.09 1.96 1ukjD1 GLU 1862 HB3 0.07 0.06 0.06 -0.04 1.99 2.13 1ukjD1 GLU 1862 HG2 -0.04 -0.14 0.02 -0.04 2.34 2.14 1ukjD1 GLU 1862 HG3 0.01 0.08 0.03 -0.04 2.34 2.42 1ukjD1 GLU 1863 H -0.09 -0.00 -0.11 -0.55 8.60 7.86 1ukjD1 GLU 1863 HA 0.09 0.08 0.29 -0.75 4.29 3.99 1ukjD1 GLU 1863 HB2 0.10 -0.51 0.30 -0.04 2.09 1.93 1ukjD1 GLU 1863 HB3 0.13 0.09 0.03 -0.04 1.99 2.21 1ukjD1 GLU 1863 HG2 -0.03 0.07 0.04 -0.04 2.34 2.37 1ukjD1 GLU 1863 HG3 -0.04 -0.04 0.09 -0.04 2.34 2.30 1ukjD1 ARG 1864 H 0.13 0.30 -0.02 -0.55 8.46 8.32 1ukjD1 ARG 1864 HA 0.03 -0.06 0.30 -0.75 4.34 3.86 1ukjD1 ARG 1864 HB2 -0.01 0.08 0.00 -0.04 1.90 1.93 1ukjD1 ARG 1864 HB3 -0.05 0.24 -0.05 -0.04 1.80 1.90 1ukjD1 ARG 1864 HG2 -0.15 -0.11 -0.03 -0.04 1.67 1.35 1ukjD1 ARG 1864 HG3 0.03 -0.08 -0.03 -0.04 1.67 1.55 1ukjD1 ARG 1864 HD2 -0.11 -0.10 -0.15 -0.04 3.22 2.82 1ukjD1 ARG 1864 HD3 -0.04 0.21 -0.21 -0.04 3.22 3.14 1ukjD1 ALA 1865 H -0.06 0.59 -0.15 -0.55 8.40 8.23 1ukjD1 ALA 1865 HA 0.02 -0.03 0.25 -0.75 4.34 3.82 1ukjD1 ALA 1865 HB3 -0.05 -0.02 0.13 -0.04 1.41 1.43 1ukjD1 HIS 1866 H -0.30 0.98 0.10 -0.55 8.41 8.65 1ukjD1 HIS 1866 HA 0.00 -0.03 0.40 -0.75 4.63 4.25 1ukjD1 HIS 1866 HB2 0.10 0.03 0.03 -0.04 3.26 3.38 1ukjD1 HIS 1866 HB3 0.00 -0.07 0.15 -0.04 3.20 3.24 1ukjD1 HIS 1866 HD2 0.04 -0.05 -0.12 -0.04 6.97 6.80 1ukjD1 HIS 1866 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 1ukjD1 TYR 1867 H 0.17 0.38 -1.18 -0.55 8.29 7.11 1ukjD1 TYR 1867 HA 0.01 0.12 0.89 -0.75 4.56 4.83 1ukjD1 TYR 1867 HB2 0.08 0.18 -0.02 -0.04 3.06 3.27 1ukjD1 TYR 1867 HB3 -0.03 -0.18 0.09 -0.04 2.98 2.82 1ukjD1 TYR 1867 HD2 0.04 0.02 -0.07 -0.04 7.15 7.10 1ukjD1 TYR 1867 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.72 1ukjD1 GLY 1868 H 0.05 0.66 0.07 -0.55 8.43 8.66 1ukjD1 GLY 1868 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1ukjD1 GLY 1868 HA3 -0.03 0.10 0.75 -0.51 4.01 4.32 1ukjD1 ILE 1869 H -0.01 0.34 -0.30 -0.55 8.25 7.73 1ukjD1 ILE 1869 HA -0.08 0.02 0.71 -0.75 4.18 4.08 1ukjD1 ILE 1869 HB -0.16 -0.02 0.04 -0.04 1.89 1.70 1ukjD1 ILE 1869 HG12 -0.57 -0.10 -0.04 -0.04 1.49 0.74 1ukjD1 ILE 1869 HG13 -0.17 -0.00 -0.14 -0.04 1.21 0.85 1ukjD1 ILE 1869 HG23 -0.24 0.03 -0.07 -0.04 0.93 0.60 1ukjD1 ILE 1869 HD13 -0.04 0.02 -0.09 -0.04 0.88 0.73 1ukjD1 SER 1870 H -0.03 0.11 0.16 -0.55 8.46 8.16 1ukjD1 SER 1870 HA -0.00 0.15 0.35 -0.75 4.49 4.24 1ukjD1 SER 1870 HB2 0.02 0.13 0.11 -0.04 3.95 4.16 1ukjD1 SER 1870 HB3 0.01 0.05 0.13 -0.04 3.93 4.08 1ukjD1 GLU 1871 H 0.01 0.17 0.18 -0.55 8.60 8.42 1ukjD1 GLU 1871 HA 0.01 0.25 0.75 -0.75 4.29 4.54 1ukjD1 GLU 1871 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 1ukjD1 GLU 1871 HB3 0.03 -0.10 0.21 -0.04 1.99 2.09 1ukjD1 GLU 1871 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1ukjD1 GLU 1871 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 1ukjD1 GLY 1872 H 0.02 0.06 -0.07 -0.55 8.43 7.89 1ukjD1 GLY 1872 HA2 -0.00 0.21 0.66 -0.51 4.01 4.37 1ukjD1 GLY 1872 HA3 -0.04 0.11 0.31 -0.51 4.01 3.87 1ukjD1 LEU 1873 H 0.02 0.12 -0.26 -0.55 8.37 7.70 1ukjD1 LEU 1873 HA -0.16 0.40 0.93 -0.75 4.35 4.77 1ukjD1 LEU 1873 HB2 0.01 0.00 0.02 -0.04 1.64 1.63 1ukjD1 LEU 1873 HB3 -0.02 -0.08 0.11 -0.04 1.64 1.60 1ukjD1 LEU 1873 HG -0.07 0.12 -0.45 -0.04 1.64 1.20 1ukjD1 LEU 1873 HD13 0.08 0.03 -0.09 -0.04 0.93 0.91 1ukjD1 LEU 1873 HD23 -0.06 -0.04 -0.01 -0.04 0.89 0.74 1ukjD1 VAL 1874 H -0.62 0.64 0.44 -0.55 8.24 8.14 1ukjD1 VAL 1874 HA -0.12 0.21 1.12 -0.75 4.13 4.58 1ukjD1 VAL 1874 HB -0.20 -0.02 -0.06 -0.04 2.12 1.80 1ukjD1 VAL 1874 HG13 -0.70 0.01 -0.19 -0.04 0.97 0.04 1ukjD1 VAL 1874 HG23 -0.64 0.00 -0.24 -0.04 0.95 0.03 1ukjD1 ARG 1875 H -0.04 0.64 0.42 -0.55 8.46 8.93 1ukjD1 ARG 1875 HA 0.03 0.28 1.30 -0.75 4.34 5.19 1ukjD1 ARG 1875 HB2 0.04 -0.07 0.06 -0.04 1.90 1.89 1ukjD1 ARG 1875 HB3 0.05 -0.05 0.17 -0.04 1.80 1.92 1ukjD1 ARG 1875 HG2 0.09 0.12 -0.20 -0.04 1.67 1.64 1ukjD1 ARG 1875 HG3 0.11 0.03 -0.04 -0.04 1.67 1.74 1ukjD1 ARG 1875 HD2 0.17 -0.04 -0.09 -0.04 3.22 3.21 1ukjD1 ARG 1875 HD3 0.12 -0.08 -0.04 -0.04 3.22 3.18 1ukjD1 LEU 1876 H 0.14 0.94 0.49 -0.55 8.37 9.39 1ukjD1 LEU 1876 HA 0.18 0.29 1.12 -0.75 4.35 5.18 1ukjD1 LEU 1876 HB2 0.20 -0.05 0.10 -0.04 1.64 1.85 1ukjD1 LEU 1876 HB3 0.32 0.01 0.00 -0.04 1.64 1.93 1ukjD1 LEU 1876 HG 0.30 -0.01 -0.19 -0.04 1.64 1.70 1ukjD1 LEU 1876 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1ukjD1 LEU 1876 HD23 -0.11 0.01 -0.14 -0.04 0.89 0.61 1ukjD1 SER 1877 H 0.22 0.73 0.27 -0.55 8.46 9.14 1ukjD1 SER 1877 HA 0.06 0.11 0.91 -0.75 4.49 4.82 1ukjD1 SER 1877 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.01 1ukjD1 SER 1877 HB3 0.05 -0.01 0.34 -0.04 3.93 4.27 1ukjD1 VAL 1878 H 0.16 0.37 0.12 -0.55 8.24 8.34 1ukjD1 VAL 1878 HA 0.14 -0.13 0.46 -0.75 4.13 3.85 1ukjD1 VAL 1878 HB 0.15 -0.07 0.07 -0.04 2.12 2.23 1ukjD1 VAL 1878 HG13 0.15 0.11 0.16 -0.04 0.97 1.34 1ukjD1 VAL 1878 HG23 0.08 0.02 -0.12 -0.04 0.95 0.89 1ukjD1 GLY 1879 H -0.10 -0.09 0.16 -0.55 8.43 7.86 1ukjD1 GLY 1879 HA2 0.18 0.32 0.49 -0.51 4.01 4.49 1ukjD1 GLY 1879 HA3 -0.05 -0.07 0.13 -0.51 4.01 3.51 1ukjD1 LEU 1880 H -0.10 0.59 0.24 -0.55 8.37 8.54 1ukjD1 LEU 1880 HA -0.18 0.20 0.71 -0.75 4.35 4.32 1ukjD1 LEU 1880 HB2 -0.12 -0.01 0.09 -0.04 1.64 1.55 1ukjD1 LEU 1880 HB3 -0.15 -0.03 0.16 -0.04 1.64 1.58 1ukjD1 LEU 1880 HG -0.24 0.04 0.10 -0.04 1.64 1.50 1ukjD1 LEU 1880 HD13 -0.15 -0.00 0.03 -0.04 0.93 0.77 1ukjD1 LEU 1880 HD23 -0.65 0.02 -0.10 -0.04 0.89 0.12 1ukjD1 GLU 1881 H -0.12 -0.02 -0.19 -0.55 8.60 7.73 1ukjD1 GLU 1881 HA -0.08 0.08 0.38 -0.75 4.29 3.92 1ukjD1 GLU 1881 HB2 -0.14 -0.03 -0.04 -0.04 2.09 1.83 1ukjD1 GLU 1881 HB3 -0.09 -0.07 0.10 -0.04 1.99 1.89 1ukjD1 GLU 1881 HG2 -0.10 0.04 0.04 -0.04 2.34 2.28 1ukjD1 GLU 1881 HG3 -0.09 0.06 0.05 -0.04 2.34 2.32 1ukjD1 ASP 1882 H -0.06 0.10 0.15 -0.55 8.40 8.03 1ukjD1 ASP 1882 HA -0.05 0.16 0.52 -0.75 4.63 4.51 1ukjD1 ASP 1882 HB2 -0.04 0.00 0.20 -0.04 2.71 2.83 1ukjD1 ASP 1882 HB3 -0.04 -0.13 0.04 -0.04 2.70 2.53 1ukjD1 ILE 1883 H -0.05 0.25 0.19 -0.55 8.25 8.10 1ukjD1 ILE 1883 HA -0.05 0.09 0.29 -0.75 4.18 3.76 1ukjD1 ILE 1883 HB -0.04 0.12 0.14 -0.04 1.89 2.08 1ukjD1 ILE 1883 HG12 -0.04 0.07 0.01 -0.04 1.49 1.49 1ukjD1 ILE 1883 HG13 -0.07 -0.05 -0.14 -0.04 1.21 0.90 1ukjD1 ILE 1883 HG23 -0.04 0.01 0.01 -0.04 0.93 0.87 1ukjD1 ILE 1883 HD13 -0.04 -0.02 0.08 -0.04 0.88 0.87 1ukjD1 ASP 1884 H -0.05 0.13 -0.18 -0.55 8.40 7.75 1ukjD1 ASP 1884 HA -0.09 0.11 0.42 -0.75 4.63 4.32 1ukjD1 ASP 1884 HB2 -0.04 0.03 0.07 -0.04 2.71 2.72 1ukjD1 ASP 1884 HB3 -0.04 0.00 -0.01 -0.04 2.70 2.61 1ukjD1 ASP 1885 H -0.05 0.21 -0.30 -0.55 8.40 7.72 1ukjD1 ASP 1885 HA -0.03 0.09 0.44 -0.75 4.63 4.38 1ukjD1 ASP 1885 HB2 -0.05 0.16 0.15 -0.04 2.71 2.93 1ukjD1 ASP 1885 HB3 -0.04 0.01 -0.00 -0.04 2.70 2.63 1ukjD1 LEU 1886 H -0.05 0.44 -0.14 -0.55 8.37 8.07 1ukjD1 LEU 1886 HA 0.05 -0.00 0.40 -0.75 4.35 4.04 1ukjD1 LEU 1886 HB2 -0.04 0.09 0.06 -0.04 1.64 1.72 1ukjD1 LEU 1886 HB3 0.09 0.03 -0.06 -0.04 1.64 1.66 1ukjD1 LEU 1886 HG -0.23 -0.03 -0.04 -0.04 1.64 1.30 1ukjD1 LEU 1886 HD13 -0.29 -0.03 -0.09 -0.04 0.93 0.48 1ukjD1 LEU 1886 HD23 -0.10 0.01 -0.23 -0.04 0.89 0.53 1ukjD1 LEU 1887 H -0.09 0.74 -0.02 -0.55 8.37 8.46 1ukjD1 LEU 1887 HA -0.28 0.02 0.37 -0.75 4.35 3.71 1ukjD1 LEU 1887 HB2 -0.21 0.19 0.17 -0.04 1.64 1.75 1ukjD1 LEU 1887 HB3 -0.37 0.03 -0.07 -0.04 1.64 1.18 1ukjD1 LEU 1887 HG -1.01 0.01 -0.01 -0.04 1.64 0.59 1ukjD1 LEU 1887 HD13 -0.45 -0.00 0.00 -0.04 0.93 0.44 1ukjD1 LEU 1887 HD23 -0.17 0.01 -0.09 -0.04 0.89 0.59 1ukjD1 ALA 1888 H -0.08 0.45 -0.39 -0.55 8.40 7.83 1ukjD1 ALA 1888 HA -0.05 0.06 0.58 -0.75 4.34 4.17 1ukjD1 ALA 1888 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1ukjD1 ASP 1889 H 0.02 0.37 -0.35 -0.55 8.40 7.90 1ukjD1 ASP 1889 HA 0.01 0.12 0.65 -0.75 4.63 4.65 1ukjD1 ASP 1889 HB2 0.08 0.18 0.20 -0.04 2.71 3.12 1ukjD1 ASP 1889 HB3 0.24 0.12 0.17 -0.04 2.70 3.19 1ukjD1 VAL 1890 H 0.05 0.44 -0.03 -0.55 8.24 8.15 1ukjD1 VAL 1890 HA -0.02 0.06 0.45 -0.75 4.13 3.87 1ukjD1 VAL 1890 HB 0.06 0.10 0.09 -0.04 2.12 2.33 1ukjD1 VAL 1890 HG13 0.25 0.00 -0.16 -0.04 0.97 1.02 1ukjD1 VAL 1890 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 1ukjD1 GLN 1891 H 0.04 0.38 -0.24 -0.55 8.47 8.11 1ukjD1 GLN 1891 HA 0.24 0.05 0.39 -0.75 4.36 4.28 1ukjD1 GLN 1891 HB2 0.20 0.08 0.12 -0.04 2.15 2.51 1ukjD1 GLN 1891 HB3 0.04 -0.02 0.20 -0.04 2.02 2.20 1ukjD1 GLN 1891 HG2 0.08 0.01 -0.29 -0.04 2.40 2.16 1ukjD1 GLN 1891 HG3 0.16 -0.02 -0.03 -0.04 2.39 2.46 1ukjD1 GLN 1891 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1ukjD1 GLN 1891 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1ukjD1 GLN 1892 H 0.02 0.42 -0.25 -0.55 8.47 8.11 1ukjD1 GLN 1892 HA 0.02 0.02 0.39 -0.75 4.36 4.04 1ukjD1 GLN 1892 HB2 0.00 0.01 0.14 -0.04 2.15 2.26 1ukjD1 GLN 1892 HB3 -0.01 0.07 0.17 -0.04 2.02 2.20 1ukjD1 GLN 1892 HG2 -0.01 -0.05 -0.08 -0.04 2.40 2.22 1ukjD1 GLN 1892 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 1ukjD1 GLN 1892 HE21 -0.04 0.30 -0.03 -0.04 6.97 7.16 1ukjD1 GLN 1892 HE22 -0.02 -0.07 -0.08 -0.04 7.69 7.48 1ukjD1 ALA 1893 H -0.05 0.38 -0.38 -0.55 8.40 7.81 1ukjD1 ALA 1893 HA -0.10 0.09 0.33 -0.75 4.34 3.90 1ukjD1 ALA 1893 HB3 -0.53 0.02 0.02 -0.04 1.41 0.87 1ukjD1 LEU 1894 H 0.13 0.62 -0.24 -0.55 8.37 8.34 1ukjD1 LEU 1894 HA 0.31 -0.03 0.36 -0.75 4.35 4.24 1ukjD1 LEU 1894 HB2 0.17 0.26 0.21 -0.04 1.64 2.24 1ukjD1 LEU 1894 HB3 0.09 0.00 -0.05 -0.04 1.64 1.64 1ukjD1 LEU 1894 HG 0.02 -0.08 -0.04 -0.04 1.64 1.50 1ukjD1 LEU 1894 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 1ukjD1 LEU 1894 HD23 0.07 0.01 -0.09 -0.04 0.89 0.83 1ukjD1 LYS 1895 H 0.07 0.48 -0.26 -0.55 8.42 8.15 1ukjD1 LYS 1895 HA 0.04 0.01 0.40 -0.75 4.32 4.01 1ukjD1 LYS 1895 HB2 0.04 0.00 0.10 -0.04 1.87 1.97 1ukjD1 LYS 1895 HB3 0.03 0.19 0.11 -0.04 1.79 2.08 1ukjD1 LYS 1895 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 1ukjD1 LYS 1895 HG3 0.02 -0.05 0.03 -0.04 1.46 1.43 1ukjD1 LYS 1895 HD2 0.02 0.05 -0.04 -0.04 1.69 1.68 1ukjD1 LYS 1895 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1ukjD1 LYS 1895 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1ukjD1 LYS 1895 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1ukjD1 ALA 1896 H 0.03 0.36 -0.35 -0.55 8.40 7.90 1ukjD1 ALA 1896 HA 0.02 0.03 0.55 -0.75 4.34 4.18 1ukjD1 ALA 1896 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1ukjD1 SER 1897 H 0.08 0.33 -0.61 -0.55 8.46 7.71 1ukjD1 SER 1897 HA 0.07 0.04 0.51 -0.75 4.49 4.35 1ukjD1 SER 1897 HB2 0.12 -0.02 0.20 -0.04 3.95 4.20 1ukjD1 SER 1897 HB3 0.24 0.07 0.06 -0.04 3.93 4.26 1ukjD1 ALA 1898 H 0.04 0.26 -0.76 -0.55 8.40 7.39 1ukjD1 ALA 1898 HA 0.02 0.04 0.18 -0.75 4.34 3.82 1ukjD1 ALA 1898 HB3 0.02 0.02 0.05 -0.04 1.41 1.46