============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 2 1.000 -7.920 10.306 -8.268 -99.200 -91.000 TRP 11 1.040 -11.813 30.072 -18.480 -99.200 -91.000 TRP6 11 1.020 -11.616 32.402 -18.836 -99.200 -91.000 TYR 16 0.840 -20.800 30.797 -23.804 -99.200 -91.000 PHE 17 1.000 -20.102 24.813 -17.246 -99.200 -91.000 TYR 18 0.840 -14.821 28.819 -22.996 -99.200 -91.000 TYR 31 0.840 -9.943 18.845 -8.699 -99.200 -91.000 PHE 35 1.000 -10.070 25.970 -18.952 -99.200 -91.000 TYR 39 0.840 -6.837 31.536 -18.485 -99.200 -91.000 TYR 68 0.840 -18.723 35.828 -31.338 -99.200 -91.000 PHE 69 1.000 -24.247 34.804 -27.559 -99.200 -91.000 HIS 77 0.900 -19.312 11.309 -29.032 -99.200 -91.000 TYR 85 0.840 -12.000 16.569 -36.598 -99.200 -91.000 TYR 86 0.840 -17.638 17.033 -29.133 -99.200 -91.000 TRP 96 1.040 -18.150 16.082 -39.820 -99.200 -91.000 TRP6 96 1.020 -18.370 14.408 -38.167 -99.200 -91.000 TYR 97 0.840 -19.730 23.214 -35.375 -99.200 -91.000 TYR 116 0.840 -21.559 13.237 -17.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xniA1 SER 1485 HA -0.18 -0.01 0.14 -0.75 4.49 3.69 1xniA1 SER 1485 HB2 -0.33 0.01 0.04 -0.04 3.95 3.63 1xniA1 SER 1485 HB3 -0.19 0.03 0.04 -0.04 3.93 3.77 1xniA1 PHE 1486 H -0.02 0.09 0.04 -0.55 8.34 7.90 1xniA1 PHE 1486 HA 0.10 0.21 0.72 -0.75 4.62 4.90 1xniA1 PHE 1486 HB2 0.03 0.07 0.04 -0.04 3.15 3.25 1xniA1 PHE 1486 HB3 0.04 -0.18 0.17 -0.04 3.06 3.06 1xniA1 PHE 1486 HD2 0.04 -0.02 0.00 -0.04 7.28 7.26 1xniA1 PHE 1486 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 1xniA1 PHE 1486 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 1xniA1 VAL 1487 H 0.27 0.06 0.10 -0.55 8.24 8.12 1xniA1 VAL 1487 HA 0.10 0.06 0.24 -0.75 4.13 3.78 1xniA1 VAL 1487 HB 0.08 -0.03 0.05 -0.04 2.12 2.19 1xniA1 VAL 1487 HG13 0.04 0.03 -0.23 -0.04 0.97 0.77 1xniA1 VAL 1487 HG23 0.11 -0.02 -0.05 -0.04 0.95 0.95 1xniA1 GLY 1488 H 0.03 0.69 0.21 -0.55 8.43 8.82 1xniA1 GLY 1488 HA2 0.01 0.01 0.34 -0.51 4.01 3.87 1xniA1 GLY 1488 HA3 0.02 0.09 0.66 -0.51 4.01 4.28 1xniA1 LEU 1489 H 0.03 0.26 -0.27 -0.55 8.37 7.84 1xniA1 LEU 1489 HA 0.01 0.03 0.51 -0.75 4.35 4.15 1xniA1 LEU 1489 HB2 -0.00 0.15 0.03 -0.04 1.64 1.77 1xniA1 LEU 1489 HB3 -0.01 0.12 -0.13 -0.04 1.64 1.57 1xniA1 LEU 1489 HG 0.02 -0.02 -0.02 -0.04 1.64 1.59 1xniA1 LEU 1489 HD13 0.06 0.01 -0.23 -0.04 0.93 0.73 1xniA1 LEU 1489 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1xniA1 ARG 1490 H 0.00 0.09 0.19 -0.55 8.46 8.19 1xniA1 ARG 1490 HA -0.01 0.17 0.71 -0.75 4.34 4.45 1xniA1 ARG 1490 HB2 0.00 -0.05 0.18 -0.04 1.90 1.99 1xniA1 ARG 1490 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 1xniA1 ARG 1490 HG2 0.02 -0.10 0.04 -0.04 1.67 1.59 1xniA1 ARG 1490 HG3 0.02 0.12 0.13 -0.04 1.67 1.90 1xniA1 ARG 1490 HD2 -0.00 0.05 0.00 -0.04 3.22 3.23 1xniA1 ARG 1490 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1xniA1 VAL 1491 H -0.01 0.78 0.34 -0.55 8.24 8.80 1xniA1 VAL 1491 HA 0.01 0.18 0.71 -0.75 4.13 4.29 1xniA1 VAL 1491 HB 0.01 0.10 -0.12 -0.04 2.12 2.07 1xniA1 VAL 1491 HG13 -0.05 0.02 -0.50 -0.04 0.97 0.40 1xniA1 VAL 1491 HG23 -0.05 -0.04 -0.47 -0.04 0.95 0.35 1xniA1 VAL 1492 H 0.07 0.70 0.25 -0.55 8.24 8.71 1xniA1 VAL 1492 HA 0.20 0.28 0.79 -0.75 4.13 4.64 1xniA1 VAL 1492 HB 0.05 -0.02 0.13 -0.04 2.12 2.23 1xniA1 VAL 1492 HG13 0.15 -0.05 -0.36 -0.04 0.97 0.67 1xniA1 VAL 1492 HG23 0.04 0.02 -0.16 -0.04 0.95 0.80 1xniA1 ALA 1493 H 0.43 0.63 0.23 -0.55 8.40 9.15 1xniA1 ALA 1493 HA 0.42 0.24 1.02 -0.75 4.34 5.27 1xniA1 ALA 1493 HB3 0.27 0.01 -0.13 -0.04 1.41 1.52 1xniA1 LYS 1494 H -0.20 0.52 0.27 -0.55 8.42 8.45 1xniA1 LYS 1494 HA -0.23 0.21 1.00 -0.75 4.32 4.54 1xniA1 LYS 1494 HB2 -0.56 -0.02 -0.12 -0.04 1.87 1.12 1xniA1 LYS 1494 HB3 -1.30 -0.06 -0.32 -0.04 1.79 0.07 1xniA1 LYS 1494 HG2 -1.23 -0.02 0.01 -0.04 1.46 0.19 1xniA1 LYS 1494 HG3 -0.46 0.07 0.23 -0.04 1.46 1.26 1xniA1 LYS 1494 HD2 -0.20 -0.06 -0.05 -0.04 1.69 1.35 1xniA1 LYS 1494 HD3 -0.26 -0.02 -0.27 -0.04 1.68 1.08 1xniA1 LYS 1494 HE2 -0.21 -0.11 0.13 -0.04 2.99 2.76 1xniA1 LYS 1494 HE3 -0.40 0.18 0.04 -0.04 2.99 2.77 1xniA1 TRP 1495 H -0.66 0.15 0.12 -0.55 7.97 7.04 1xniA1 TRP 1495 HA 0.06 0.24 0.92 -0.75 4.62 5.09 1xniA1 TRP 1495 HB2 0.12 0.01 0.09 -0.04 3.23 3.41 1xniA1 TRP 1495 HB3 0.12 0.03 -0.12 -0.04 3.23 3.22 1xniA1 TRP 1495 HD1 -1.18 0.07 -0.07 -0.04 7.22 6.00 1xniA1 TRP 1495 HE1 -0.65 -0.01 -0.03 -0.04 10.20 9.47 1xniA1 TRP 1495 HE3 0.04 0.01 -0.21 -0.04 7.59 7.39 1xniA1 TRP 1495 HZ2 -0.40 -0.01 -0.03 -0.04 7.44 6.96 1xniA1 TRP 1495 HZ3 -0.13 -0.00 -0.05 -0.04 7.13 6.91 1xniA1 TRP 1495 HH2 -0.26 0.00 -0.03 -0.04 7.19 6.86 1xniA1 SER 1496 H -0.42 0.17 -0.06 -0.55 8.46 7.60 1xniA1 SER 1496 HA 0.03 0.19 0.83 -0.75 4.49 4.79 1xniA1 SER 1496 HB2 -0.19 0.09 0.03 -0.04 3.95 3.83 1xniA1 SER 1496 HB3 -0.48 0.03 -0.10 -0.04 3.93 3.35 1xniA1 SER 1497 H -0.03 0.14 0.09 -0.55 8.46 8.11 1xniA1 SER 1497 HA -0.07 0.03 0.44 -0.75 4.49 4.14 1xniA1 SER 1497 HB2 -0.04 0.02 0.06 -0.04 3.95 3.95 1xniA1 SER 1497 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 1xniA1 ASN 1498 H -0.11 0.09 0.19 -0.55 8.53 8.16 1xniA1 ASN 1498 HA -0.14 0.00 0.38 -0.75 4.76 4.24 1xniA1 ASN 1498 HB2 -0.10 -0.04 0.16 -0.04 2.88 2.87 1xniA1 ASN 1498 HB3 -0.07 -0.05 -0.02 -0.04 2.79 2.61 1xniA1 ASN 1498 HD21 -0.04 -0.00 -0.08 -0.04 7.03 6.86 1xniA1 ASN 1498 HD22 -0.05 -0.05 -0.11 -0.04 7.74 7.50 1xniA1 GLY 1499 H -0.27 0.30 -0.16 -0.55 8.43 7.76 1xniA1 GLY 1499 HA2 -0.21 0.16 0.83 -0.51 4.01 4.28 1xniA1 GLY 1499 HA3 -0.39 -0.04 0.28 -0.51 4.01 3.34 1xniA1 TYR 1500 H -0.00 0.08 0.11 -0.55 8.29 7.93 1xniA1 TYR 1500 HA -0.19 0.10 0.66 -0.75 4.56 4.38 1xniA1 TYR 1500 HB2 -0.88 -0.03 -0.02 -0.04 3.06 2.09 1xniA1 TYR 1500 HB3 -0.43 0.07 0.04 -0.04 2.98 2.62 1xniA1 TYR 1500 HD2 -0.10 -0.05 -0.27 -0.04 7.15 6.69 1xniA1 TYR 1500 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 1xniA1 PHE 1501 H 0.19 0.65 0.27 -0.55 8.34 8.90 1xniA1 PHE 1501 HA -0.04 0.12 0.23 -0.75 4.62 4.18 1xniA1 PHE 1501 HB2 -0.06 -0.10 0.13 -0.04 3.15 3.08 1xniA1 PHE 1501 HB3 0.01 0.04 -0.30 -0.04 3.06 2.77 1xniA1 PHE 1501 HD2 -0.02 0.14 -0.14 -0.04 7.28 7.22 1xniA1 PHE 1501 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 1xniA1 PHE 1501 HZ -0.01 0.01 -0.06 -0.04 7.32 7.21 1xniA1 TYR 1502 H 0.37 0.75 0.19 -0.55 8.29 9.04 1xniA1 TYR 1502 HA 0.19 0.23 1.07 -0.75 4.56 5.29 1xniA1 TYR 1502 HB2 0.38 0.02 0.06 -0.04 3.06 3.47 1xniA1 TYR 1502 HB3 0.29 0.01 0.11 -0.04 2.98 3.35 1xniA1 TYR 1502 HD2 -0.02 0.07 0.01 -0.04 7.15 7.17 1xniA1 TYR 1502 HE2 -0.28 -0.02 -0.03 -0.04 6.85 6.48 1xniA1 SER 1503 H 0.32 0.20 0.24 -0.55 8.46 8.68 1xniA1 SER 1503 HA 0.18 0.22 0.70 -0.75 4.49 4.83 1xniA1 SER 1503 HB2 0.16 0.12 0.15 -0.04 3.95 4.34 1xniA1 SER 1503 HB3 0.19 -0.08 0.21 -0.04 3.93 4.20 1xniA1 GLY 1504 H 0.07 0.99 0.53 -0.55 8.43 9.47 1xniA1 GLY 1504 HA2 -0.05 0.03 0.78 -0.51 4.01 4.26 1xniA1 GLY 1504 HA3 -0.37 -0.03 0.20 -0.51 4.01 3.30 1xniA1 LYS 1505 H -0.24 0.26 0.09 -0.55 8.42 7.98 1xniA1 LYS 1505 HA -0.06 0.29 0.87 -0.75 4.32 4.66 1xniA1 LYS 1505 HB2 -0.04 -0.02 -0.20 -0.04 1.87 1.57 1xniA1 LYS 1505 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 1xniA1 LYS 1505 HG2 -0.02 -0.07 -0.18 -0.04 1.46 1.15 1xniA1 LYS 1505 HG3 -0.02 0.10 -0.34 -0.04 1.46 1.15 1xniA1 LYS 1505 HD2 -0.01 0.09 -0.03 -0.04 1.69 1.69 1xniA1 LYS 1505 HD3 -0.01 -0.02 -0.16 -0.04 1.68 1.45 1xniA1 LYS 1505 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1xniA1 LYS 1505 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.80 1xniA1 ILE 1506 H -0.05 0.85 0.11 -0.55 8.25 8.61 1xniA1 ILE 1506 HA -0.05 0.03 0.45 -0.75 4.18 3.86 1xniA1 ILE 1506 HB -0.00 -0.10 0.08 -0.04 1.89 1.83 1xniA1 ILE 1506 HG12 -0.08 0.06 -0.11 -0.04 1.49 1.32 1xniA1 ILE 1506 HG13 -0.12 0.10 -0.16 -0.04 1.21 1.00 1xniA1 ILE 1506 HG23 0.09 -0.01 -0.30 -0.04 0.93 0.66 1xniA1 ILE 1506 HD13 -0.26 -0.01 -0.17 -0.04 0.88 0.40 1xniA1 THR 1507 H -0.01 0.74 0.51 -0.55 8.28 8.97 1xniA1 THR 1507 HA -0.00 0.13 0.74 -0.75 4.39 4.51 1xniA1 THR 1507 HB -0.05 -0.02 -0.08 -0.04 4.32 4.13 1xniA1 THR 1507 HG23 -0.01 0.02 -0.29 -0.04 1.22 0.90 1xniA1 ARG 1508 H 0.07 0.36 0.23 -0.55 8.46 8.57 1xniA1 ARG 1508 HA 0.07 0.08 0.47 -0.75 4.34 4.21 1xniA1 ARG 1508 HB2 0.02 0.22 -0.10 -0.04 1.90 2.00 1xniA1 ARG 1508 HB3 0.02 -0.10 -0.15 -0.04 1.80 1.52 1xniA1 ARG 1508 HG2 0.01 0.05 -0.36 -0.04 1.67 1.33 1xniA1 ARG 1508 HG3 0.02 0.02 0.04 -0.04 1.67 1.70 1xniA1 ARG 1508 HD2 -0.00 -0.05 -0.21 -0.04 3.22 2.91 1xniA1 ARG 1508 HD3 -0.00 0.04 -0.08 -0.04 3.22 3.13 1xniA1 ASP 1509 H 0.06 0.21 0.13 -0.55 8.40 8.25 1xniA1 ASP 1509 HA -0.14 0.15 0.85 -0.75 4.63 4.74 1xniA1 ASP 1509 HB2 0.11 0.03 0.12 -0.04 2.71 2.92 1xniA1 ASP 1509 HB3 0.01 0.02 0.22 -0.04 2.70 2.91 1xniA1 VAL 1510 H -0.17 0.37 0.28 -0.55 8.24 8.17 1xniA1 VAL 1510 HA -0.05 0.10 0.55 -0.75 4.13 3.98 1xniA1 VAL 1510 HB -0.06 0.04 -0.26 -0.04 2.12 1.80 1xniA1 VAL 1510 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.92 1xniA1 VAL 1510 HG23 -0.01 -0.03 -0.17 -0.04 0.95 0.70 1xniA1 GLY 1511 H -0.23 0.04 -0.19 -0.55 8.43 7.50 1xniA1 GLY 1511 HA2 -0.12 -0.06 0.36 -0.51 4.01 3.68 1xniA1 GLY 1511 HA3 -0.07 0.16 0.44 -0.51 4.01 4.04 1xniA1 ALA 1512 H -0.06 0.13 0.17 -0.55 8.40 8.09 1xniA1 ALA 1512 HA -0.02 0.05 0.34 -0.75 4.34 3.95 1xniA1 ALA 1512 HB3 -0.02 0.11 0.13 -0.04 1.41 1.60 1xniA1 GLY 1513 H -0.08 0.04 -0.03 -0.55 8.43 7.82 1xniA1 GLY 1513 HA2 -0.00 0.06 0.29 -0.51 4.01 3.84 1xniA1 GLY 1513 HA3 0.02 0.08 0.37 -0.51 4.01 3.97 1xniA1 LYS 1514 H -0.14 0.15 -0.82 -0.55 8.42 7.05 1xniA1 LYS 1514 HA 0.10 0.22 0.91 -0.75 4.32 4.79 1xniA1 LYS 1514 HB2 -0.04 0.25 -0.14 -0.04 1.87 1.90 1xniA1 LYS 1514 HB3 0.01 -0.06 -0.20 -0.04 1.79 1.50 1xniA1 LYS 1514 HG2 0.06 -0.07 -0.29 -0.04 1.46 1.12 1xniA1 LYS 1514 HG3 0.02 0.12 -0.23 -0.04 1.46 1.33 1xniA1 LYS 1514 HD2 0.01 0.06 -0.09 -0.04 1.69 1.63 1xniA1 LYS 1514 HD3 0.03 -0.06 -0.17 -0.04 1.68 1.45 1xniA1 LYS 1514 HE2 0.05 -0.06 -0.12 -0.04 2.99 2.83 1xniA1 LYS 1514 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 1xniA1 TYR 1515 H 0.23 0.57 0.26 -0.55 8.29 8.80 1xniA1 TYR 1515 HA 0.01 -0.06 1.07 -0.75 4.56 4.83 1xniA1 TYR 1515 HB2 0.01 0.03 -0.03 -0.04 3.06 3.04 1xniA1 TYR 1515 HB3 0.00 0.07 0.05 -0.04 2.98 3.06 1xniA1 TYR 1515 HD2 0.01 0.01 -0.17 -0.04 7.15 6.97 1xniA1 TYR 1515 HE2 -0.02 0.05 -0.07 -0.04 6.85 6.76 1xniA1 LYS 1516 H 0.08 0.56 0.30 -0.55 8.42 8.81 1xniA1 LYS 1516 HA 0.03 0.15 0.69 -0.75 4.32 4.44 1xniA1 LYS 1516 HB2 0.00 -0.01 -0.03 -0.04 1.87 1.79 1xniA1 LYS 1516 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 1xniA1 LYS 1516 HG2 -0.04 0.03 -0.25 -0.04 1.46 1.17 1xniA1 LYS 1516 HG3 -0.03 -0.02 -0.17 -0.04 1.46 1.20 1xniA1 LYS 1516 HD2 -0.02 -0.00 -0.13 -0.04 1.69 1.50 1xniA1 LYS 1516 HD3 -0.04 0.03 -0.12 -0.04 1.68 1.51 1xniA1 LYS 1516 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.81 1xniA1 LYS 1516 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.87 1xniA1 LEU 1517 H -0.01 0.77 0.38 -0.55 8.37 8.96 1xniA1 LEU 1517 HA -0.11 0.16 1.14 -0.75 4.35 4.78 1xniA1 LEU 1517 HB2 -0.22 -0.00 -0.04 -0.04 1.64 1.34 1xniA1 LEU 1517 HB3 -0.57 -0.04 -0.14 -0.04 1.64 0.86 1xniA1 LEU 1517 HG 0.06 0.06 -0.21 -0.04 1.64 1.50 1xniA1 LEU 1517 HD13 -0.01 0.00 -0.26 -0.04 0.93 0.62 1xniA1 LEU 1517 HD23 -0.05 0.02 -0.38 -0.04 0.89 0.44 1xniA1 LEU 1518 H -0.21 0.63 0.24 -0.55 8.37 8.47 1xniA1 LEU 1518 HA -0.09 0.24 0.98 -0.75 4.35 4.73 1xniA1 LEU 1518 HB2 -0.06 -0.03 -0.04 -0.04 1.64 1.47 1xniA1 LEU 1518 HB3 -0.08 -0.01 0.14 -0.04 1.64 1.66 1xniA1 LEU 1518 HG -0.02 0.01 -0.32 -0.04 1.64 1.27 1xniA1 LEU 1518 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.77 1xniA1 LEU 1518 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.76 1xniA1 PHE 1519 H 0.18 0.66 0.14 -0.55 8.34 8.77 1xniA1 PHE 1519 HA 0.07 0.07 0.73 -0.75 4.62 4.74 1xniA1 PHE 1519 HB2 0.03 -0.01 0.07 -0.04 3.15 3.19 1xniA1 PHE 1519 HB3 0.11 -0.03 0.07 -0.04 3.06 3.17 1xniA1 PHE 1519 HD2 0.08 0.13 -0.24 -0.04 7.28 7.21 1xniA1 PHE 1519 HE2 0.19 0.11 -0.11 -0.04 7.38 7.53 1xniA1 PHE 1519 HZ 0.35 0.01 -0.30 -0.04 7.32 7.34 1xniA1 ASP 1520 H 0.19 0.58 0.33 -0.55 8.40 8.96 1xniA1 ASP 1520 HA 0.06 0.09 0.37 -0.75 4.63 4.40 1xniA1 ASP 1520 HB2 0.14 0.02 0.18 -0.04 2.71 3.01 1xniA1 ASP 1520 HB3 0.07 -0.04 0.06 -0.04 2.70 2.75 1xniA1 ASP 1521 H 0.14 0.07 -0.31 -0.55 8.40 7.75 1xniA1 ASP 1521 HA 0.04 0.15 0.54 -0.75 4.63 4.60 1xniA1 ASP 1521 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 1xniA1 ASP 1521 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 1xniA1 GLY 1522 H 0.08 0.59 -0.58 -0.55 8.43 7.97 1xniA1 GLY 1522 HA2 0.03 0.02 0.28 -0.51 4.01 3.83 1xniA1 GLY 1522 HA3 0.03 0.10 0.61 -0.51 4.01 4.24 1xniA1 TYR 1523 H 0.12 -0.00 -0.44 -0.55 8.29 7.42 1xniA1 TYR 1523 HA -0.12 0.08 0.45 -0.75 4.56 4.21 1xniA1 TYR 1523 HB2 -0.28 0.03 0.03 -0.04 3.06 2.79 1xniA1 TYR 1523 HB3 -0.32 -0.09 -0.01 -0.04 2.98 2.52 1xniA1 TYR 1523 HD2 -0.91 -0.02 -0.04 -0.04 7.15 6.14 1xniA1 TYR 1523 HE2 -0.82 -0.00 -0.04 -0.04 6.85 5.95 1xniA1 GLU 1524 H -0.70 0.21 0.24 -0.55 8.60 7.80 1xniA1 GLU 1524 HA -0.20 0.30 1.05 -0.75 4.29 4.68 1xniA1 GLU 1524 HB2 -0.11 0.08 -0.14 -0.04 2.09 1.87 1xniA1 GLU 1524 HB3 -0.17 -0.05 0.10 -0.04 1.99 1.82 1xniA1 GLU 1524 HG2 -0.12 -0.09 -0.13 -0.04 2.34 1.96 1xniA1 GLU 1524 HG3 -0.11 0.26 -0.01 -0.04 2.34 2.45 1xniA1 CYS 1525 H -0.14 0.50 0.35 -0.55 8.50 8.67 1xniA1 CYS 1525 HA -0.15 0.05 0.38 -0.75 4.58 4.10 1xniA1 CYS 1525 HB2 -0.05 -0.04 0.21 -0.04 2.97 3.05 1xniA1 CYS 1525 HB3 -0.49 0.15 0.01 -0.04 2.97 2.60 1xniA1 ASP 1526 H 0.01 0.13 0.17 -0.55 8.40 8.17 1xniA1 ASP 1526 HA 0.06 0.20 0.76 -0.75 4.63 4.90 1xniA1 ASP 1526 HB2 0.05 -0.00 0.05 -0.04 2.71 2.76 1xniA1 ASP 1526 HB3 0.05 0.00 -0.10 -0.04 2.70 2.61 1xniA1 VAL 1527 H 0.14 0.67 0.35 -0.55 8.24 8.85 1xniA1 VAL 1527 HA 0.16 0.13 0.88 -0.75 4.13 4.55 1xniA1 VAL 1527 HB 0.19 -0.02 -0.07 -0.04 2.12 2.17 1xniA1 VAL 1527 HG13 0.20 0.06 -0.19 -0.04 0.97 1.00 1xniA1 VAL 1527 HG23 0.38 0.01 -0.38 -0.04 0.95 0.92 1xniA1 LEU 1528 H 0.11 0.15 0.10 -0.55 8.37 8.18 1xniA1 LEU 1528 HA 0.11 0.14 0.49 -0.75 4.35 4.33 1xniA1 LEU 1528 HB2 0.08 0.02 0.13 -0.04 1.64 1.83 1xniA1 LEU 1528 HB3 0.08 -0.07 0.03 -0.04 1.64 1.63 1xniA1 LEU 1528 HG 0.05 0.00 0.01 -0.04 1.64 1.66 1xniA1 LEU 1528 HD13 0.07 -0.01 0.08 -0.04 0.93 1.03 1xniA1 LEU 1528 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 1xniA1 GLY 1529 H 0.18 0.86 0.46 -0.55 8.43 9.39 1xniA1 GLY 1529 HA2 0.12 0.07 0.36 -0.51 4.01 4.05 1xniA1 GLY 1529 HA3 0.20 0.06 0.38 -0.51 4.01 4.15 1xniA1 LYS 1530 H 0.09 0.05 -0.26 -0.55 8.42 7.75 1xniA1 LYS 1530 HA 0.07 0.11 0.27 -0.75 4.32 4.01 1xniA1 LYS 1530 HB2 0.06 0.01 0.07 -0.04 1.87 1.97 1xniA1 LYS 1530 HB3 0.06 -0.00 0.06 -0.04 1.79 1.86 1xniA1 LYS 1530 HG2 0.06 -0.09 -0.08 -0.04 1.46 1.31 1xniA1 LYS 1530 HG3 0.06 0.05 -0.28 -0.04 1.46 1.25 1xniA1 LYS 1530 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1xniA1 LYS 1530 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1xniA1 LYS 1530 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 1xniA1 LYS 1530 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 1xniA1 ASP 1531 H 0.10 0.54 -0.62 -0.55 8.40 7.87 1xniA1 ASP 1531 HA 0.18 0.14 0.81 -0.75 4.63 4.99 1xniA1 ASP 1531 HB2 0.07 0.11 0.07 -0.04 2.71 2.92 1xniA1 ASP 1531 HB3 -0.03 -0.04 0.26 -0.04 2.70 2.86 1xniA1 ILE 1532 H 0.12 0.60 -0.20 -0.55 8.25 8.22 1xniA1 ILE 1532 HA 0.18 0.04 0.93 -0.75 4.18 4.58 1xniA1 ILE 1532 HB -0.01 0.14 0.20 -0.04 1.89 2.18 1xniA1 ILE 1532 HG12 0.11 -0.05 -0.28 -0.04 1.49 1.23 1xniA1 ILE 1532 HG13 0.10 0.08 -0.37 -0.04 1.21 0.98 1xniA1 ILE 1532 HG23 -0.05 -0.03 -0.33 -0.04 0.93 0.48 1xniA1 ILE 1532 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 1xniA1 LEU 1533 H 0.19 0.70 0.29 -0.55 8.37 8.99 1xniA1 LEU 1533 HA 0.07 0.35 0.69 -0.75 4.35 4.70 1xniA1 LEU 1533 HB2 -0.00 -0.02 0.24 -0.04 1.64 1.81 1xniA1 LEU 1533 HB3 -0.06 -0.05 -0.05 -0.04 1.64 1.44 1xniA1 LEU 1533 HG -0.03 -0.01 -0.11 -0.04 1.64 1.45 1xniA1 LEU 1533 HD13 -0.55 -0.05 -0.04 -0.04 0.93 0.25 1xniA1 LEU 1533 HD23 -0.05 0.04 -0.32 -0.04 0.89 0.52 1xniA1 LEU 1534 H 0.10 0.83 0.22 -0.55 8.37 8.97 1xniA1 LEU 1534 HA 0.02 0.06 0.60 -0.75 4.35 4.27 1xniA1 LEU 1534 HB2 0.00 0.14 0.07 -0.04 1.64 1.81 1xniA1 LEU 1534 HB3 0.07 -0.05 0.23 -0.04 1.64 1.85 1xniA1 LEU 1534 HG -0.06 -0.02 -0.07 -0.04 1.64 1.45 1xniA1 LEU 1534 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.83 1xniA1 LEU 1534 HD23 0.01 0.00 -0.13 -0.04 0.89 0.74 1xniA1 CYS 1535 H -0.00 0.37 0.02 -0.55 8.50 8.35 1xniA1 CYS 1535 HA 0.06 0.13 0.68 -0.75 4.58 4.69 1xniA1 CYS 1535 HB2 -0.33 0.07 -0.14 -0.04 2.97 2.54 1xniA1 CYS 1535 HB3 -0.53 0.06 -0.25 -0.04 2.97 2.21 1xniA1 ASP 1536 H 0.00 0.27 -0.02 -0.55 8.40 8.11 1xniA1 ASP 1536 HA 0.01 -0.04 0.54 -0.75 4.63 4.38 1xniA1 ASP 1536 HB2 0.01 0.11 -0.21 -0.04 2.71 2.58 1xniA1 ASP 1536 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 1xniA1 PRO 1537 HA 0.04 0.10 0.25 -0.51 4.44 4.32 1xniA1 PRO 1537 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 1xniA1 PRO 1537 HB3 -0.20 -0.03 0.03 -0.04 2.02 1.78 1xniA1 PRO 1537 HG2 -0.56 0.16 -0.33 -0.04 2.03 1.26 1xniA1 PRO 1537 HG3 -1.03 -0.03 -0.04 -0.04 2.03 0.90 1xniA1 PRO 1537 HD2 -0.20 0.07 0.13 -0.04 3.68 3.63 1xniA1 PRO 1537 HD3 -0.22 0.07 0.20 -0.04 3.65 3.66 1xniA1 ILE 1538 H 0.34 0.08 -0.01 -0.55 8.25 8.11 1xniA1 ILE 1538 HA -0.07 0.09 0.31 -0.75 4.18 3.75 1xniA1 ILE 1538 HB 0.14 -0.04 -0.01 -0.04 1.89 1.94 1xniA1 ILE 1538 HG12 -0.05 0.06 -0.07 -0.04 1.49 1.39 1xniA1 ILE 1538 HG13 0.14 -0.10 0.02 -0.04 1.21 1.24 1xniA1 ILE 1538 HG23 -0.09 0.03 -0.15 -0.04 0.93 0.68 1xniA1 ILE 1538 HD13 -0.22 0.00 -0.12 -0.04 0.88 0.50 1xniA1 PRO 1539 HA 0.15 0.03 0.34 -0.51 4.44 4.45 1xniA1 PRO 1539 HB2 0.02 -0.05 -0.02 -0.04 2.28 2.19 1xniA1 PRO 1539 HB3 0.09 0.02 0.04 -0.04 2.02 2.13 1xniA1 PRO 1539 HG2 -0.27 0.04 0.02 -0.04 2.03 1.78 1xniA1 PRO 1539 HG3 -0.10 0.12 0.04 -0.04 2.03 2.05 1xniA1 PRO 1539 HD2 -0.16 0.07 0.11 -0.04 3.68 3.65 1xniA1 PRO 1539 HD3 -0.27 0.16 0.17 -0.04 3.65 3.67 1xniA1 LEU 1540 H 0.19 0.12 0.07 -0.55 8.37 8.20 1xniA1 LEU 1540 HA -0.04 0.05 0.21 -0.75 4.35 3.83 1xniA1 LEU 1540 HB2 0.07 -0.06 0.10 -0.04 1.64 1.71 1xniA1 LEU 1540 HB3 0.00 0.08 -0.08 -0.04 1.64 1.60 1xniA1 LEU 1540 HG 0.18 -0.01 0.01 -0.04 1.64 1.77 1xniA1 LEU 1540 HD13 0.05 0.01 -0.03 -0.04 0.93 0.91 1xniA1 LEU 1540 HD23 -0.27 0.01 -0.25 -0.04 0.89 0.34 1xniA1 ASP 1541 H 0.03 0.01 -0.22 -0.55 8.40 7.67 1xniA1 ASP 1541 HA -0.01 0.58 1.14 -0.75 4.63 5.58 1xniA1 ASP 1541 HB2 0.01 -0.06 0.07 -0.04 2.71 2.69 1xniA1 ASP 1541 HB3 -0.00 -0.03 0.20 -0.04 2.70 2.82 1xniA1 THR 1542 H -0.00 0.54 -0.37 -0.55 8.28 7.91 1xniA1 THR 1542 HA -0.03 0.01 0.40 -0.75 4.39 4.02 1xniA1 THR 1542 HB -0.05 -0.01 -0.07 -0.04 4.32 4.15 1xniA1 THR 1542 HG23 -0.09 0.04 -0.10 -0.04 1.22 1.03 1xniA1 GLU 1543 H -0.04 0.11 0.23 -0.55 8.60 8.34 1xniA1 GLU 1543 HA -0.05 0.22 0.90 -0.75 4.29 4.61 1xniA1 GLU 1543 HB2 -0.03 0.02 0.13 -0.04 2.09 2.16 1xniA1 GLU 1543 HB3 -0.04 -0.07 0.18 -0.04 1.99 2.02 1xniA1 GLU 1543 HG2 -0.04 0.06 -0.08 -0.04 2.34 2.24 1xniA1 GLU 1543 HG3 -0.03 0.02 0.05 -0.04 2.34 2.33 1xniA1 VAL 1544 H -0.08 0.75 0.41 -0.55 8.24 8.77 1xniA1 VAL 1544 HA -0.08 0.11 0.96 -0.75 4.13 4.37 1xniA1 VAL 1544 HB -0.17 0.10 0.07 -0.04 2.12 2.08 1xniA1 VAL 1544 HG13 -0.16 0.02 -0.42 -0.04 0.97 0.36 1xniA1 VAL 1544 HG23 -0.21 0.00 -0.33 -0.04 0.95 0.37 1xniA1 THR 1545 H -0.09 0.89 0.35 -0.55 8.28 8.88 1xniA1 THR 1545 HA -0.06 0.25 0.82 -0.75 4.39 4.65 1xniA1 THR 1545 HB -0.06 -0.07 -0.03 -0.04 4.32 4.12 1xniA1 THR 1545 HG23 -0.06 0.03 -0.37 -0.04 1.22 0.79 1xniA1 ALA 1546 H -0.19 0.57 0.08 -0.55 8.40 8.31 1xniA1 ALA 1546 HA -0.33 0.18 0.90 -0.75 4.34 4.33 1xniA1 ALA 1546 HB3 -1.18 -0.01 -0.11 -0.04 1.41 0.07 1xniA1 LEU 1547 H -0.07 0.72 0.29 -0.55 8.37 8.77 1xniA1 LEU 1547 HA -0.09 0.17 0.53 -0.75 4.35 4.20 1xniA1 LEU 1547 HB2 0.02 -0.06 0.17 -0.04 1.64 1.73 1xniA1 LEU 1547 HB3 -0.07 -0.07 0.07 -0.04 1.64 1.53 1xniA1 LEU 1547 HG -0.09 0.12 0.04 -0.04 1.64 1.67 1xniA1 LEU 1547 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1xniA1 LEU 1547 HD23 -0.20 -0.02 -0.00 -0.04 0.89 0.63 1xniA1 SER 1548 H -0.10 0.51 0.34 -0.55 8.46 8.66 1xniA1 SER 1548 HA 0.02 0.04 0.47 -0.75 4.49 4.26 1xniA1 SER 1548 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 1xniA1 SER 1548 HB3 0.14 0.14 -0.04 -0.04 3.93 4.12 1xniA1 GLU 1549 H -0.04 0.13 0.12 -0.55 8.60 8.27 1xniA1 GLU 1549 HA -0.10 -0.03 0.39 -0.75 4.29 3.80 1xniA1 GLU 1549 HB2 -0.03 0.01 0.15 -0.04 2.09 2.18 1xniA1 GLU 1549 HB3 -0.03 0.03 0.10 -0.04 1.99 2.06 1xniA1 GLU 1549 HG2 -0.02 0.03 -0.15 -0.04 2.34 2.16 1xniA1 GLU 1549 HG3 -0.03 -0.08 0.07 -0.04 2.34 2.26 1xniA1 ASP 1550 H -0.18 0.09 0.20 -0.55 8.40 7.96 1xniA1 ASP 1550 HA -0.12 -0.02 0.34 -0.75 4.63 4.08 1xniA1 ASP 1550 HB2 -0.01 0.20 -0.11 -0.04 2.71 2.75 1xniA1 ASP 1550 HB3 0.05 -0.02 0.24 -0.04 2.70 2.94 1xniA1 GLU 1551 H -0.47 0.43 -0.11 -0.55 8.60 7.89 1xniA1 GLU 1551 HA -0.05 0.07 0.87 -0.75 4.29 4.42 1xniA1 GLU 1551 HB2 -0.10 0.05 0.09 -0.04 2.09 2.08 1xniA1 GLU 1551 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 1xniA1 GLU 1551 HG2 -0.03 0.18 -0.46 -0.04 2.34 1.98 1xniA1 GLU 1551 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.14 1xniA1 TYR 1552 H 0.13 0.13 0.11 -0.55 8.29 8.10 1xniA1 TYR 1552 HA -0.26 0.29 0.98 -0.75 4.56 4.82 1xniA1 TYR 1552 HB2 -0.81 0.01 -0.01 -0.04 3.06 2.21 1xniA1 TYR 1552 HB3 -0.60 0.03 0.08 -0.04 2.98 2.45 1xniA1 TYR 1552 HD2 -0.11 0.03 -0.06 -0.04 7.15 6.97 1xniA1 TYR 1552 HE2 -0.03 0.05 -0.07 -0.04 6.85 6.76 1xniA1 PHE 1553 H 0.12 -0.03 0.06 -0.55 8.34 7.94 1xniA1 PHE 1553 HA 0.10 0.29 1.01 -0.75 4.62 5.27 1xniA1 PHE 1553 HB2 0.08 -0.01 0.01 -0.04 3.15 3.19 1xniA1 PHE 1553 HB3 0.07 0.01 0.07 -0.04 3.06 3.16 1xniA1 PHE 1553 HD2 0.15 -0.01 -0.03 -0.04 7.28 7.34 1xniA1 PHE 1553 HE2 0.09 0.00 -0.04 -0.04 7.38 7.39 1xniA1 PHE 1553 HZ 0.04 0.02 -0.03 -0.04 7.32 7.30 1xniA1 SER 1554 H 0.07 -0.01 -0.05 -0.55 8.46 7.92 1xniA1 SER 1554 HA 0.07 -0.02 0.41 -0.75 4.49 4.19 1xniA1 SER 1554 HB2 0.02 0.10 0.01 -0.04 3.95 4.04 1xniA1 SER 1554 HB3 0.05 -0.06 0.09 -0.04 3.93 3.97 1xniA1 ALA 1555 H 0.03 0.04 0.28 -0.55 8.40 8.20 1xniA1 ALA 1555 HA -0.04 0.29 0.97 -0.75 4.34 4.81 1xniA1 ALA 1555 HB3 0.00 -0.03 0.15 -0.04 1.41 1.50 1xniA1 GLY 1556 H -0.07 0.53 0.41 -0.55 8.43 8.76 1xniA1 GLY 1556 HA2 -0.05 0.07 0.56 -0.51 4.01 4.08 1xniA1 GLY 1556 HA3 -0.09 0.03 0.21 -0.51 4.01 3.66 1xniA1 VAL 1557 H -0.06 0.59 0.34 -0.55 8.24 8.56 1xniA1 VAL 1557 HA -0.06 0.31 1.13 -0.75 4.13 4.76 1xniA1 VAL 1557 HB -0.04 -0.08 0.10 -0.04 2.12 2.05 1xniA1 VAL 1557 HG13 -0.03 0.11 -0.21 -0.04 0.97 0.80 1xniA1 VAL 1557 HG23 -0.03 -0.03 -0.09 -0.04 0.95 0.75 1xniA1 VAL 1558 H -0.05 0.60 0.21 -0.55 8.24 8.44 1xniA1 VAL 1558 HA -0.02 -0.03 0.51 -0.75 4.13 3.84 1xniA1 VAL 1558 HB 0.00 0.21 0.13 -0.04 2.12 2.42 1xniA1 VAL 1558 HG13 0.09 -0.04 -0.07 -0.04 0.97 0.91 1xniA1 VAL 1558 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.78 1xniA1 LYS 1559 H -0.07 0.73 0.53 -0.55 8.42 9.06 1xniA1 LYS 1559 HA -0.07 0.23 0.93 -0.75 4.32 4.65 1xniA1 LYS 1559 HB2 -0.09 0.02 -0.01 -0.04 1.87 1.74 1xniA1 LYS 1559 HB3 -0.10 -0.08 0.02 -0.04 1.79 1.60 1xniA1 LYS 1559 HG2 -0.06 -0.09 -0.05 -0.04 1.46 1.23 1xniA1 LYS 1559 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.41 1xniA1 LYS 1559 HD2 -0.04 0.42 -0.28 -0.04 1.69 1.75 1xniA1 LYS 1559 HD3 -0.05 -0.01 -0.20 -0.04 1.68 1.38 1xniA1 LYS 1559 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.82 1xniA1 LYS 1559 HE3 -0.03 -0.08 -0.05 -0.04 2.99 2.78 1xniA1 GLY 1560 H -0.11 0.20 0.30 -0.55 8.43 8.27 1xniA1 GLY 1560 HA2 -0.11 0.11 0.54 -0.51 4.01 4.04 1xniA1 GLY 1560 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 1xniA1 HIS 1561 H 0.10 0.30 0.17 -0.55 8.41 8.44 1xniA1 HIS 1561 HA 0.04 0.26 0.95 -0.75 4.63 5.14 1xniA1 HIS 1561 HB2 0.03 -0.03 0.12 -0.04 3.26 3.34 1xniA1 HIS 1561 HB3 -0.04 0.01 0.01 -0.04 3.20 3.14 1xniA1 HIS 1561 HD2 -0.25 -0.00 0.02 -0.04 6.97 6.70 1xniA1 HIS 1561 HE1 0.06 -0.17 -0.10 -0.04 7.75 7.49 1xniA1 ARG 1562 H 0.22 0.61 0.29 -0.55 8.46 9.03 1xniA1 ARG 1562 HA 0.06 0.16 0.82 -0.75 4.34 4.63 1xniA1 ARG 1562 HB2 -0.25 -0.02 -0.02 -0.04 1.90 1.58 1xniA1 ARG 1562 HB3 -0.29 0.00 -0.03 -0.04 1.80 1.44 1xniA1 ARG 1562 HG2 0.29 0.09 -0.39 -0.04 1.67 1.61 1xniA1 ARG 1562 HG3 0.34 -0.02 -0.17 -0.04 1.67 1.78 1xniA1 ARG 1562 HD2 0.01 0.02 0.08 -0.04 3.22 3.28 1xniA1 ARG 1562 HD3 0.11 0.01 -0.02 -0.04 3.22 3.28 1xniA1 LYS 1563 H -0.00 0.21 0.08 -0.55 8.42 8.16 1xniA1 LYS 1563 HA 0.07 0.37 1.02 -0.75 4.32 5.02 1xniA1 LYS 1563 HB2 0.01 0.01 -0.05 -0.04 1.87 1.80 1xniA1 LYS 1563 HB3 0.00 -0.01 0.18 -0.04 1.79 1.92 1xniA1 LYS 1563 HG2 0.01 -0.15 -0.15 -0.04 1.46 1.13 1xniA1 LYS 1563 HG3 0.01 0.06 -0.28 -0.04 1.46 1.22 1xniA1 LYS 1563 HD2 -0.02 0.03 -0.11 -0.04 1.69 1.55 1xniA1 LYS 1563 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1xniA1 LYS 1563 HE2 -0.01 0.01 -0.19 -0.04 2.99 2.77 1xniA1 LYS 1563 HE3 -0.01 0.05 -0.08 -0.04 2.99 2.91 1xniA1 GLU 1564 H 0.19 0.53 0.10 -0.55 8.60 8.87 1xniA1 GLU 1564 HA -0.07 0.11 0.91 -0.75 4.29 4.49 1xniA1 GLU 1564 HB2 -0.12 0.02 0.10 -0.04 2.09 2.05 1xniA1 GLU 1564 HB3 -0.14 0.03 -0.01 -0.04 1.99 1.84 1xniA1 GLU 1564 HG2 -0.47 -0.06 -0.20 -0.04 2.34 1.57 1xniA1 GLU 1564 HG3 -0.59 0.02 -0.06 -0.04 2.34 1.66 1xniA1 SER 1565 H -0.02 0.22 0.12 -0.55 8.46 8.24 1xniA1 SER 1565 HA -0.00 0.03 0.35 -0.75 4.49 4.11 1xniA1 SER 1565 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 1xniA1 SER 1565 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 1xniA1 GLY 1566 H 0.01 0.09 -0.20 -0.55 8.43 7.78 1xniA1 GLY 1566 HA2 0.00 -0.00 0.25 -0.51 4.01 3.75 1xniA1 GLY 1566 HA3 0.00 0.16 0.53 -0.51 4.01 4.19 1xniA1 GLU 1567 H 0.05 0.17 -0.59 -0.55 8.60 7.69 1xniA1 GLU 1567 HA -0.03 0.19 0.98 -0.75 4.29 4.67 1xniA1 GLU 1567 HB2 0.11 0.12 0.03 -0.04 2.09 2.30 1xniA1 GLU 1567 HB3 -0.19 -0.05 0.03 -0.04 1.99 1.74 1xniA1 GLU 1567 HG2 -0.02 0.10 -0.13 -0.04 2.34 2.25 1xniA1 GLU 1567 HG3 0.02 0.14 -0.34 -0.04 2.34 2.11 1xniA1 LEU 1568 H -0.09 0.15 0.18 -0.55 8.37 8.07 1xniA1 LEU 1568 HA 0.01 0.23 0.90 -0.75 4.35 4.73 1xniA1 LEU 1568 HB2 -0.06 0.02 0.09 -0.04 1.64 1.64 1xniA1 LEU 1568 HB3 -0.09 -0.09 0.16 -0.04 1.64 1.58 1xniA1 LEU 1568 HG -0.15 0.02 -0.02 -0.04 1.64 1.45 1xniA1 LEU 1568 HD13 -0.41 -0.01 -0.07 -0.04 0.93 0.40 1xniA1 LEU 1568 HD23 -0.13 0.04 0.04 -0.04 0.89 0.80 1xniA1 TYR 1569 H 0.16 0.72 0.47 -0.55 8.29 9.09 1xniA1 TYR 1569 HA 0.16 0.18 1.01 -0.75 4.56 5.16 1xniA1 TYR 1569 HB2 -0.13 -0.04 0.06 -0.04 3.06 2.91 1xniA1 TYR 1569 HB3 0.24 0.01 -0.05 -0.04 2.98 3.14 1xniA1 TYR 1569 HD2 -0.03 0.03 -0.21 -0.04 7.15 6.90 1xniA1 TYR 1569 HE2 -0.06 0.06 -0.06 -0.04 6.85 6.75 1xniA1 TYR 1570 H 0.56 0.78 0.34 -0.55 8.29 9.42 1xniA1 TYR 1570 HA 0.30 0.29 1.06 -0.75 4.56 5.46 1xniA1 TYR 1570 HB2 0.20 -0.02 0.04 -0.04 3.06 3.23 1xniA1 TYR 1570 HB3 0.10 0.03 -0.11 -0.04 2.98 2.96 1xniA1 TYR 1570 HD2 0.12 0.04 -0.12 -0.04 7.15 7.16 1xniA1 TYR 1570 HE2 0.13 0.09 0.01 -0.04 6.85 7.05 1xniA1 SER 1571 H 0.15 0.50 0.17 -0.55 8.46 8.73 1xniA1 SER 1571 HA -0.57 0.22 0.75 -0.75 4.49 4.14 1xniA1 SER 1571 HB2 -0.96 -0.02 -0.11 -0.04 3.95 2.82 1xniA1 SER 1571 HB3 -0.26 -0.10 0.05 -0.04 3.93 3.58 1xniA1 ILE 1572 H 0.02 0.66 0.22 -0.55 8.25 8.60 1xniA1 ILE 1572 HA -0.06 0.23 0.84 -0.75 4.18 4.43 1xniA1 ILE 1572 HB -0.00 0.01 -0.03 -0.04 1.89 1.83 1xniA1 ILE 1572 HG12 0.09 -0.01 -0.34 -0.04 1.49 1.18 1xniA1 ILE 1572 HG13 -0.40 0.01 -0.24 -0.04 1.21 0.53 1xniA1 ILE 1572 HG23 -0.16 0.00 -0.43 -0.04 0.93 0.31 1xniA1 ILE 1572 HD13 -0.11 0.01 -0.34 -0.04 0.88 0.40 1xniA1 GLU 1573 H -0.07 0.78 0.28 -0.55 8.60 9.04 1xniA1 GLU 1573 HA -0.06 0.31 0.94 -0.75 4.29 4.73 1xniA1 GLU 1573 HB2 -0.08 0.00 -0.09 -0.04 2.09 1.88 1xniA1 GLU 1573 HB3 -0.05 0.03 0.12 -0.04 1.99 2.05 1xniA1 GLU 1573 HG2 -0.04 -0.15 -0.31 -0.04 2.34 1.80 1xniA1 GLU 1573 HG3 -0.05 0.02 -0.32 -0.04 2.34 1.95 1xniA1 LYS 1574 H -0.03 1.03 0.32 -0.55 8.42 9.18 1xniA1 LYS 1574 HA -0.02 0.04 0.82 -0.75 4.32 4.41 1xniA1 LYS 1574 HB2 -0.02 0.08 -0.07 -0.04 1.87 1.82 1xniA1 LYS 1574 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1xniA1 LYS 1574 HG2 0.00 -0.04 -0.22 -0.04 1.46 1.16 1xniA1 LYS 1574 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.46 1xniA1 LYS 1574 HD2 -0.00 0.34 0.02 -0.04 1.69 2.00 1xniA1 LYS 1574 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 1xniA1 LYS 1574 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1xniA1 LYS 1574 HE3 0.01 -0.02 0.04 -0.04 2.99 2.97 1xniA1 GLU 1575 H -0.01 0.15 0.12 -0.55 8.60 8.31 1xniA1 GLU 1575 HA -0.01 0.02 0.36 -0.75 4.29 3.91 1xniA1 GLU 1575 HB2 -0.00 0.21 0.08 -0.04 2.09 2.34 1xniA1 GLU 1575 HB3 -0.00 0.01 0.18 -0.04 1.99 2.14 1xniA1 GLU 1575 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 1xniA1 GLU 1575 HG3 -0.00 -0.07 -0.19 -0.04 2.34 2.03 1xniA1 GLY 1576 H -0.02 0.05 -0.11 -0.55 8.43 7.81 1xniA1 GLY 1576 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 1xniA1 GLY 1576 HA3 -0.01 0.09 0.31 -0.51 4.01 3.88 1xniA1 GLN 1577 H -0.02 0.25 -0.67 -0.55 8.47 7.49 1xniA1 GLN 1577 HA -0.04 0.15 0.85 -0.75 4.36 4.56 1xniA1 GLN 1577 HB2 -0.01 0.12 -0.00 -0.04 2.15 2.21 1xniA1 GLN 1577 HB3 -0.02 -0.00 0.03 -0.04 2.02 1.98 1xniA1 GLN 1577 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1xniA1 GLN 1577 HG3 -0.01 0.04 -0.52 -0.04 2.39 1.85 1xniA1 GLN 1577 HE21 -0.00 -0.06 -0.00 -0.04 6.97 6.87 1xniA1 GLN 1577 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 1xniA1 ARG 1578 H -0.07 0.18 0.15 -0.55 8.46 8.16 1xniA1 ARG 1578 HA -0.08 0.43 1.20 -0.75 4.34 5.13 1xniA1 ARG 1578 HB2 -0.22 -0.03 -0.05 -0.04 1.90 1.55 1xniA1 ARG 1578 HB3 -0.29 0.00 -0.18 -0.04 1.80 1.29 1xniA1 ARG 1578 HG2 -0.11 0.00 -0.38 -0.04 1.67 1.14 1xniA1 ARG 1578 HG3 -0.10 -0.05 -0.28 -0.04 1.67 1.20 1xniA1 ARG 1578 HD2 -0.15 -0.01 -0.14 -0.04 3.22 2.88 1xniA1 ARG 1578 HD3 -0.20 -0.01 -0.24 -0.04 3.22 2.74 1xniA1 LYS 1579 H -0.07 0.59 0.33 -0.55 8.42 8.71 1xniA1 LYS 1579 HA -0.14 0.13 0.79 -0.75 4.32 4.34 1xniA1 LYS 1579 HB2 0.17 0.01 -0.04 -0.04 1.87 1.97 1xniA1 LYS 1579 HB3 -0.11 0.01 0.06 -0.04 1.79 1.71 1xniA1 LYS 1579 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.36 1xniA1 LYS 1579 HG3 0.01 -0.03 -0.45 -0.04 1.46 0.95 1xniA1 LYS 1579 HD2 0.12 0.01 -0.11 -0.04 1.69 1.67 1xniA1 LYS 1579 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.56 1xniA1 LYS 1579 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1xniA1 LYS 1579 HE3 0.03 0.02 -0.10 -0.04 2.99 2.90 1xniA1 TRP 1580 H 0.09 0.14 0.15 -0.55 7.97 7.81 1xniA1 TRP 1580 HA 0.16 0.31 0.96 -0.75 4.62 5.30 1xniA1 TRP 1580 HB2 -0.00 -0.02 0.09 -0.04 3.23 3.26 1xniA1 TRP 1580 HB3 0.14 -0.00 -0.07 -0.04 3.23 3.25 1xniA1 TRP 1580 HD1 -0.03 0.01 -0.02 -0.04 7.22 7.14 1xniA1 TRP 1580 HE1 -0.03 0.02 -0.09 -0.04 10.20 10.07 1xniA1 TRP 1580 HE3 0.18 0.08 -0.45 -0.04 7.59 7.36 1xniA1 TRP 1580 HZ2 -0.01 0.02 -0.12 -0.04 7.44 7.29 1xniA1 TRP 1580 HZ3 0.08 -0.00 -0.46 -0.04 7.13 6.70 1xniA1 TRP 1580 HH2 0.01 0.01 -0.21 -0.04 7.19 6.97 1xniA1 TYR 1581 H 0.62 0.57 0.35 -0.55 8.29 9.28 1xniA1 TYR 1581 HA 0.19 0.15 0.88 -0.75 4.56 5.04 1xniA1 TYR 1581 HB2 0.18 -0.03 0.01 -0.04 3.06 3.19 1xniA1 TYR 1581 HB3 0.11 0.04 -0.08 -0.04 2.98 3.01 1xniA1 TYR 1581 HD2 0.05 0.06 -0.18 -0.04 7.15 7.04 1xniA1 TYR 1581 HE2 -0.01 0.09 -0.29 -0.04 6.85 6.60 1xniA1 LYS 1582 H 0.16 0.16 0.16 -0.55 8.42 8.35 1xniA1 LYS 1582 HA -0.23 0.20 0.67 -0.75 4.32 4.20 1xniA1 LYS 1582 HB2 0.02 -0.04 0.13 -0.04 1.87 1.95 1xniA1 LYS 1582 HB3 -0.11 -0.01 0.13 -0.04 1.79 1.76 1xniA1 LYS 1582 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.40 1xniA1 LYS 1582 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1xniA1 LYS 1582 HD2 -0.63 0.04 0.03 -0.04 1.69 1.09 1xniA1 LYS 1582 HD3 -0.08 0.03 -0.01 -0.04 1.68 1.58 1xniA1 LYS 1582 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1xniA1 LYS 1582 HE3 -0.10 -0.05 0.04 -0.04 2.99 2.84 1xniA1 ARG 1583 H -0.05 0.55 0.32 -0.55 8.46 8.72 1xniA1 ARG 1583 HA 0.49 0.05 0.34 -0.75 4.34 4.46 1xniA1 ARG 1583 HB2 0.13 -0.00 0.12 -0.04 1.90 2.11 1xniA1 ARG 1583 HB3 0.02 0.00 0.26 -0.04 1.80 2.04 1xniA1 ARG 1583 HG2 0.08 -0.02 -0.05 -0.04 1.67 1.64 1xniA1 ARG 1583 HG3 0.16 0.03 -0.35 -0.04 1.67 1.47 1xniA1 ARG 1583 HD2 0.09 0.04 -0.00 -0.04 3.22 3.30 1xniA1 ARG 1583 HD3 0.16 -0.00 0.03 -0.04 3.22 3.36 1xniA1 MET 1584 H 0.06 0.05 -0.25 -0.55 8.47 7.78 1xniA1 MET 1584 HA 0.12 0.08 0.44 -0.75 4.52 4.40 1xniA1 MET 1584 HB2 0.06 -0.00 0.08 -0.04 2.15 2.25 1xniA1 MET 1584 HB3 0.05 -0.01 -0.00 -0.04 2.03 2.02 1xniA1 MET 1584 HG2 0.07 0.02 -0.07 -0.04 2.63 2.61 1xniA1 MET 1584 HG3 0.10 -0.03 0.11 -0.04 2.56 2.71 1xniA1 MET 1584 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 1xniA1 ALA 1585 H 0.12 0.64 -0.31 -0.55 8.40 8.31 1xniA1 ALA 1585 HA 0.08 0.11 0.72 -0.75 4.34 4.49 1xniA1 ALA 1585 HB3 0.20 0.00 0.11 -0.04 1.41 1.68 1xniA1 VAL 1586 H 0.05 0.39 -0.14 -0.55 8.24 8.00 1xniA1 VAL 1586 HA -0.16 0.21 0.98 -0.75 4.13 4.40 1xniA1 VAL 1586 HB -0.38 -0.01 -0.05 -0.04 2.12 1.64 1xniA1 VAL 1586 HG13 -0.27 -0.01 -0.15 -0.04 0.97 0.50 1xniA1 VAL 1586 HG23 -0.45 0.06 0.05 -0.04 0.95 0.57 1xniA1 ILE 1587 H -0.13 0.77 0.42 -0.55 8.25 8.77 1xniA1 ILE 1587 HA -0.05 0.25 0.96 -0.75 4.18 4.59 1xniA1 ILE 1587 HB -0.19 0.02 0.02 -0.04 1.89 1.69 1xniA1 ILE 1587 HG12 0.07 0.01 -0.09 -0.04 1.49 1.45 1xniA1 ILE 1587 HG13 -0.01 0.03 -0.53 -0.04 1.21 0.66 1xniA1 ILE 1587 HG23 -0.33 0.04 -0.09 -0.04 0.93 0.51 1xniA1 ILE 1587 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.67 1xniA1 LEU 1588 H 0.02 0.49 0.27 -0.55 8.37 8.61 1xniA1 LEU 1588 HA 0.00 0.10 0.99 -0.75 4.35 4.69 1xniA1 LEU 1588 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 1xniA1 LEU 1588 HB3 -0.15 -0.01 -0.06 -0.04 1.64 1.39 1xniA1 LEU 1588 HG -0.08 0.01 -0.25 -0.04 1.64 1.28 1xniA1 LEU 1588 HD13 -0.25 0.02 -0.13 -0.04 0.93 0.53 1xniA1 LEU 1588 HD23 -0.12 0.06 -0.08 -0.04 0.89 0.71 1xniA1 SER 1589 H 0.09 0.15 0.10 -0.55 8.46 8.25 1xniA1 SER 1589 HA -0.24 0.16 0.48 -0.75 4.49 4.14 1xniA1 SER 1589 HB2 -0.10 0.03 0.14 -0.04 3.95 3.98 1xniA1 SER 1589 HB3 0.13 0.15 0.09 -0.04 3.93 4.27 1xniA1 LEU 1590 H -0.19 0.21 0.12 -0.55 8.37 7.96 1xniA1 LEU 1590 HA 0.27 0.16 0.39 -0.75 4.35 4.42 1xniA1 LEU 1590 HB2 -0.10 0.12 0.12 -0.04 1.64 1.73 1xniA1 LEU 1590 HB3 -0.06 -0.06 0.13 -0.04 1.64 1.61 1xniA1 LEU 1590 HG -0.03 0.01 0.03 -0.04 1.64 1.61 1xniA1 LEU 1590 HD13 0.00 0.00 -0.21 -0.04 0.93 0.68 1xniA1 LEU 1590 HD23 0.13 0.01 0.06 -0.04 0.89 1.05 1xniA1 GLU 1591 H -0.03 0.08 -0.11 -0.55 8.60 7.99 1xniA1 GLU 1591 HA -0.01 0.10 0.33 -0.75 4.29 3.95 1xniA1 GLU 1591 HB2 -0.02 0.02 0.08 -0.04 2.09 2.12 1xniA1 GLU 1591 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 1xniA1 GLU 1591 HG2 -0.02 0.03 -0.20 -0.04 2.34 2.10 1xniA1 GLU 1591 HG3 -0.02 0.02 0.03 -0.04 2.34 2.32 1xniA1 GLN 1592 H -0.02 -0.03 -0.35 -0.55 8.47 7.53 1xniA1 GLN 1592 HA -0.05 0.08 0.43 -0.75 4.36 4.06 1xniA1 GLN 1592 HB2 -0.04 -0.12 0.13 -0.04 2.15 2.09 1xniA1 GLN 1592 HB3 -0.07 0.30 0.11 -0.04 2.02 2.32 1xniA1 GLN 1592 HG2 -0.02 0.06 -0.05 -0.04 2.40 2.35 1xniA1 GLN 1592 HG3 -0.00 -0.14 0.00 -0.04 2.39 2.21 1xniA1 GLN 1592 HE21 -0.01 0.26 -0.49 -0.04 6.97 6.69 1xniA1 GLN 1592 HE22 -0.02 -0.02 -0.20 -0.04 7.69 7.41 1xniA1 GLY 1593 H -0.11 0.65 -0.26 -0.55 8.43 8.16 1xniA1 GLY 1593 HA2 -0.59 0.02 0.32 -0.51 4.01 3.26 1xniA1 GLY 1593 HA3 -1.04 0.08 0.25 -0.51 4.01 2.79 1xniA1 ASN 1594 H -0.08 0.50 -0.16 -0.55 8.53 8.25 1xniA1 ASN 1594 HA -0.04 0.02 0.38 -0.75 4.76 4.36 1xniA1 ASN 1594 HB2 -0.02 0.12 0.12 -0.04 2.88 3.06 1xniA1 ASN 1594 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1xniA1 ASN 1594 HD21 0.03 -0.07 -0.08 -0.04 7.03 6.87 1xniA1 ASN 1594 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 1xniA1 ARG 1595 H -0.07 0.39 -0.27 -0.55 8.46 7.95 1xniA1 ARG 1595 HA -0.02 0.00 0.40 -0.75 4.34 3.97 1xniA1 ARG 1595 HB2 -0.05 0.17 0.12 -0.04 1.90 2.09 1xniA1 ARG 1595 HB3 -0.02 -0.05 0.11 -0.04 1.80 1.79 1xniA1 ARG 1595 HG2 -0.02 -0.06 0.06 -0.04 1.67 1.61 1xniA1 ARG 1595 HG3 -0.04 0.22 0.14 -0.04 1.67 1.95 1xniA1 ARG 1595 HD2 -0.03 0.01 0.08 -0.04 3.22 3.23 1xniA1 ARG 1595 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.18 1xniA1 LEU 1596 H -0.09 0.48 -0.44 -0.55 8.37 7.77 1xniA1 LEU 1596 HA 0.10 0.10 0.81 -0.75 4.35 4.60 1xniA1 LEU 1596 HB2 -0.15 0.18 0.03 -0.04 1.64 1.66 1xniA1 LEU 1596 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.54 1xniA1 LEU 1596 HG -0.10 0.07 -0.05 -0.04 1.64 1.51 1xniA1 LEU 1596 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 1xniA1 LEU 1596 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 1xniA1 ARG 1597 H -0.04 0.30 -0.12 -0.55 8.46 8.04 1xniA1 ARG 1597 HA 0.02 0.08 0.21 -0.75 4.34 3.90 1xniA1 ARG 1597 HB2 -0.02 -0.03 0.16 -0.04 1.90 1.97 1xniA1 ARG 1597 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 1xniA1 ARG 1597 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.63 1xniA1 ARG 1597 HG3 0.07 0.06 -0.02 -0.04 1.67 1.74 1xniA1 ARG 1597 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 1xniA1 ARG 1597 HD3 0.07 0.04 0.01 -0.04 3.22 3.30 1xniA1 GLU 1598 H 0.01 0.20 -0.24 -0.55 8.60 8.02 1xniA1 GLU 1598 HA -0.00 0.05 0.39 -0.75 4.29 3.97 1xniA1 GLU 1598 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.12 1xniA1 GLU 1598 HB3 -0.02 0.00 0.02 -0.04 1.99 1.96 1xniA1 GLU 1598 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 1xniA1 GLU 1598 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 1xniA1 GLN 1599 H -0.00 0.11 -0.11 -0.55 8.47 7.92 1xniA1 GLN 1599 HA -0.18 0.03 0.37 -0.75 4.36 3.83 1xniA1 GLN 1599 HB2 -0.08 -0.04 0.13 -0.04 2.15 2.12 1xniA1 GLN 1599 HB3 -0.26 0.05 0.09 -0.04 2.02 1.85 1xniA1 GLN 1599 HG2 -0.88 0.04 -0.08 -0.04 2.40 1.44 1xniA1 GLN 1599 HG3 -0.26 -0.03 0.04 -0.04 2.39 2.10 1xniA1 GLN 1599 HE21 0.14 -0.04 0.00 -0.04 6.97 7.03 1xniA1 GLN 1599 HE22 0.05 0.02 0.04 -0.04 7.69 7.76 1xniA1 TYR 1600 H 0.17 0.64 -0.06 -0.55 8.29 8.49 1xniA1 TYR 1600 HA -0.02 0.20 0.80 -0.75 4.56 4.79 1xniA1 TYR 1600 HB2 -0.03 0.02 -0.06 -0.04 3.06 2.95 1xniA1 TYR 1600 HB3 -0.02 -0.06 -0.09 -0.04 2.98 2.77 1xniA1 TYR 1600 HD2 -0.02 0.26 -0.01 -0.04 7.15 7.34 1xniA1 TYR 1600 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1xniA1 GLY 1601 H 0.01 0.25 -0.53 -0.55 8.43 7.61 1xniA1 GLY 1601 HA2 0.05 -0.03 0.36 -0.51 4.01 3.87 1xniA1 GLY 1601 HA3 0.02 -0.04 0.41 -0.51 4.01 3.88 1xniA1 LEU 1602 H -0.00 0.10 -0.01 -0.55 8.37 7.91 1xniA1 LEU 1602 HA -0.02 -0.03 0.17 -0.75 4.35 3.72 1xniA1 LEU 1602 HB2 -0.06 -0.08 -0.04 -0.04 1.64 1.43 1xniA1 LEU 1602 HB3 -0.01 0.69 0.04 -0.04 1.64 2.32 1xniA1 LEU 1602 HG -0.07 0.15 0.19 -0.04 1.64 1.86 1xniA1 LEU 1602 HD13 -0.14 -0.05 0.03 -0.04 0.93 0.73 1xniA1 LEU 1602 HD23 -0.21 -0.01 -0.04 -0.04 0.89 0.58