============================================================================= 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 -1.248 46.560 -92.948 -99.200 -91.000 TRP 11 1.040 4.459 52.130 -71.832 -99.200 -91.000 TRP6 11 1.020 4.582 53.469 -69.891 -99.200 -91.000 TYR 16 0.840 13.184 47.702 -68.122 -99.200 -91.000 PHE 17 1.000 12.079 48.455 -76.931 -99.200 -91.000 TYR 18 0.840 7.074 47.627 -69.741 -99.200 -91.000 TYR 31 0.840 1.714 51.844 -86.533 -99.200 -91.000 PHE 35 1.000 2.239 49.151 -74.300 -99.200 -91.000 TYR 39 0.840 -0.291 53.628 -70.531 -99.200 -91.000 TYR 68 0.840 11.367 45.890 -59.114 -99.200 -91.000 PHE 69 1.000 16.949 47.320 -62.911 -99.200 -91.000 HIS 77 0.900 9.194 30.871 -78.554 -99.200 -91.000 TYR 85 0.840 2.200 29.928 -69.243 -99.200 -91.000 TYR 86 0.840 8.161 34.815 -74.353 -99.200 -91.000 TRP 96 1.040 8.212 26.406 -67.689 -99.200 -91.000 TRP6 96 1.020 8.298 26.494 -70.054 -99.200 -91.000 TYR 97 0.840 10.740 34.267 -65.645 -99.200 -91.000 TYR 116 0.840 12.186 40.157 -85.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xniJ1 SER 1485 HA -0.18 -0.00 0.13 -0.75 4.49 3.69 1xniJ1 SER 1485 HB2 -0.31 0.01 0.04 -0.04 3.95 3.65 1xniJ1 SER 1485 HB3 -0.19 0.03 0.04 -0.04 3.93 3.78 1xniJ1 PHE 1486 H -0.03 0.09 0.05 -0.55 8.34 7.89 1xniJ1 PHE 1486 HA 0.10 0.20 0.66 -0.75 4.62 4.83 1xniJ1 PHE 1486 HB2 0.03 0.08 0.04 -0.04 3.15 3.26 1xniJ1 PHE 1486 HB3 0.05 -0.18 0.17 -0.04 3.06 3.06 1xniJ1 PHE 1486 HD2 0.04 -0.02 0.01 -0.04 7.28 7.27 1xniJ1 PHE 1486 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.34 1xniJ1 PHE 1486 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.27 1xniJ1 VAL 1487 H 0.27 0.05 0.10 -0.55 8.24 8.11 1xniJ1 VAL 1487 HA 0.10 0.07 0.26 -0.75 4.13 3.80 1xniJ1 VAL 1487 HB 0.08 -0.03 0.06 -0.04 2.12 2.19 1xniJ1 VAL 1487 HG13 0.04 0.03 -0.23 -0.04 0.97 0.77 1xniJ1 VAL 1487 HG23 0.11 -0.02 -0.06 -0.04 0.95 0.94 1xniJ1 GLY 1488 H 0.03 0.75 0.23 -0.55 8.43 8.90 1xniJ1 GLY 1488 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 1xniJ1 GLY 1488 HA3 0.02 0.10 0.66 -0.51 4.01 4.27 1xniJ1 LEU 1489 H 0.03 0.26 -0.26 -0.55 8.37 7.86 1xniJ1 LEU 1489 HA 0.01 0.04 0.56 -0.75 4.35 4.20 1xniJ1 LEU 1489 HB2 -0.00 0.15 0.03 -0.04 1.64 1.78 1xniJ1 LEU 1489 HB3 -0.01 0.12 -0.13 -0.04 1.64 1.58 1xniJ1 LEU 1489 HG 0.03 -0.02 -0.03 -0.04 1.64 1.58 1xniJ1 LEU 1489 HD13 0.06 0.01 -0.26 -0.04 0.93 0.71 1xniJ1 LEU 1489 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1xniJ1 ARG 1490 H 0.00 0.09 0.19 -0.55 8.46 8.19 1xniJ1 ARG 1490 HA -0.01 0.17 0.68 -0.75 4.34 4.43 1xniJ1 ARG 1490 HB2 0.00 -0.04 0.18 -0.04 1.90 2.00 1xniJ1 ARG 1490 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.72 1xniJ1 ARG 1490 HG2 0.01 -0.09 0.04 -0.04 1.67 1.59 1xniJ1 ARG 1490 HG3 0.02 0.12 0.13 -0.04 1.67 1.89 1xniJ1 ARG 1490 HD2 -0.00 0.04 0.00 -0.04 3.22 3.22 1xniJ1 ARG 1490 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.21 1xniJ1 VAL 1491 H -0.01 0.75 0.34 -0.55 8.24 8.77 1xniJ1 VAL 1491 HA 0.01 0.17 0.66 -0.75 4.13 4.22 1xniJ1 VAL 1491 HB 0.01 0.12 -0.12 -0.04 2.12 2.08 1xniJ1 VAL 1491 HG13 -0.05 0.02 -0.49 -0.04 0.97 0.41 1xniJ1 VAL 1491 HG23 -0.05 -0.04 -0.47 -0.04 0.95 0.35 1xniJ1 VAL 1492 H 0.06 0.74 0.26 -0.55 8.24 8.76 1xniJ1 VAL 1492 HA 0.19 0.23 0.72 -0.75 4.13 4.52 1xniJ1 VAL 1492 HB 0.04 -0.02 0.12 -0.04 2.12 2.22 1xniJ1 VAL 1492 HG13 0.14 -0.05 -0.34 -0.04 0.97 0.69 1xniJ1 VAL 1492 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 1xniJ1 ALA 1493 H 0.42 0.64 0.20 -0.55 8.40 9.11 1xniJ1 ALA 1493 HA 0.42 0.22 0.98 -0.75 4.34 5.21 1xniJ1 ALA 1493 HB3 0.25 0.01 -0.13 -0.04 1.41 1.51 1xniJ1 LYS 1494 H -0.19 0.54 0.28 -0.55 8.42 8.49 1xniJ1 LYS 1494 HA -0.21 0.21 1.01 -0.75 4.32 4.58 1xniJ1 LYS 1494 HB2 -0.54 0.00 -0.11 -0.04 1.87 1.18 1xniJ1 LYS 1494 HB3 -1.31 -0.07 -0.29 -0.04 1.79 0.08 1xniJ1 LYS 1494 HG2 -1.12 -0.02 0.01 -0.04 1.46 0.29 1xniJ1 LYS 1494 HG3 -0.43 0.06 0.23 -0.04 1.46 1.28 1xniJ1 LYS 1494 HD2 -0.19 -0.06 -0.05 -0.04 1.69 1.34 1xniJ1 LYS 1494 HD3 -0.25 -0.02 -0.29 -0.04 1.68 1.08 1xniJ1 LYS 1494 HE2 -0.20 -0.12 0.14 -0.04 2.99 2.76 1xniJ1 LYS 1494 HE3 -0.37 0.22 0.06 -0.04 2.99 2.85 1xniJ1 TRP 1495 H -0.67 0.15 0.12 -0.55 7.97 7.03 1xniJ1 TRP 1495 HA 0.07 0.24 0.91 -0.75 4.62 5.08 1xniJ1 TRP 1495 HB2 0.13 0.01 0.08 -0.04 3.23 3.40 1xniJ1 TRP 1495 HB3 0.15 0.02 -0.12 -0.04 3.23 3.24 1xniJ1 TRP 1495 HD1 -1.23 0.06 -0.08 -0.04 7.22 5.93 1xniJ1 TRP 1495 HE1 -0.76 -0.01 -0.03 -0.04 10.20 9.36 1xniJ1 TRP 1495 HE3 0.03 0.01 -0.27 -0.04 7.59 7.32 1xniJ1 TRP 1495 HZ2 -0.45 -0.00 -0.03 -0.04 7.44 6.92 1xniJ1 TRP 1495 HZ3 -0.13 -0.00 -0.05 -0.04 7.13 6.90 1xniJ1 TRP 1495 HH2 -0.26 0.00 -0.03 -0.04 7.19 6.86 1xniJ1 SER 1496 H -0.43 0.16 -0.04 -0.55 8.46 7.60 1xniJ1 SER 1496 HA 0.05 0.20 0.86 -0.75 4.49 4.84 1xniJ1 SER 1496 HB2 -0.17 0.09 0.03 -0.04 3.95 3.85 1xniJ1 SER 1496 HB3 -0.43 0.03 -0.09 -0.04 3.93 3.40 1xniJ1 SER 1497 H -0.02 0.14 0.09 -0.55 8.46 8.12 1xniJ1 SER 1497 HA -0.06 0.03 0.44 -0.75 4.49 4.14 1xniJ1 SER 1497 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 1xniJ1 SER 1497 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 1xniJ1 ASN 1498 H -0.10 0.09 0.19 -0.55 8.53 8.17 1xniJ1 ASN 1498 HA -0.13 -0.00 0.37 -0.75 4.76 4.24 1xniJ1 ASN 1498 HB2 -0.09 -0.04 0.16 -0.04 2.88 2.87 1xniJ1 ASN 1498 HB3 -0.07 -0.05 -0.02 -0.04 2.79 2.61 1xniJ1 ASN 1498 HD21 -0.04 -0.00 -0.08 -0.04 7.03 6.86 1xniJ1 ASN 1498 HD22 -0.04 -0.05 -0.12 -0.04 7.74 7.48 1xniJ1 GLY 1499 H -0.26 0.32 -0.15 -0.55 8.43 7.79 1xniJ1 GLY 1499 HA2 -0.18 0.16 0.83 -0.51 4.01 4.31 1xniJ1 GLY 1499 HA3 -0.38 -0.04 0.28 -0.51 4.01 3.36 1xniJ1 TYR 1500 H 0.10 0.08 0.11 -0.55 8.29 8.03 1xniJ1 TYR 1500 HA -0.16 0.08 0.61 -0.75 4.56 4.35 1xniJ1 TYR 1500 HB2 -0.86 -0.03 -0.02 -0.04 3.06 2.11 1xniJ1 TYR 1500 HB3 -0.41 0.07 0.06 -0.04 2.98 2.66 1xniJ1 TYR 1500 HD2 -0.09 -0.05 -0.26 -0.04 7.15 6.70 1xniJ1 TYR 1500 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1xniJ1 PHE 1501 H 0.22 0.62 0.27 -0.55 8.34 8.90 1xniJ1 PHE 1501 HA -0.00 0.13 0.22 -0.75 4.62 4.21 1xniJ1 PHE 1501 HB2 -0.05 -0.10 0.12 -0.04 3.15 3.07 1xniJ1 PHE 1501 HB3 0.02 0.03 -0.31 -0.04 3.06 2.75 1xniJ1 PHE 1501 HD2 -0.02 0.13 -0.16 -0.04 7.28 7.19 1xniJ1 PHE 1501 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 1xniJ1 PHE 1501 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 1xniJ1 TYR 1502 H 0.42 0.81 0.23 -0.55 8.29 9.20 1xniJ1 TYR 1502 HA 0.19 0.22 1.08 -0.75 4.56 5.30 1xniJ1 TYR 1502 HB2 0.37 0.01 0.07 -0.04 3.06 3.48 1xniJ1 TYR 1502 HB3 0.30 0.02 0.09 -0.04 2.98 3.35 1xniJ1 TYR 1502 HD2 -0.03 0.08 0.00 -0.04 7.15 7.16 1xniJ1 TYR 1502 HE2 -0.25 -0.02 -0.02 -0.04 6.85 6.51 1xniJ1 SER 1503 H 0.31 0.20 0.23 -0.55 8.46 8.66 1xniJ1 SER 1503 HA 0.18 0.21 0.65 -0.75 4.49 4.77 1xniJ1 SER 1503 HB2 0.15 0.11 0.15 -0.04 3.95 4.32 1xniJ1 SER 1503 HB3 0.19 -0.08 0.19 -0.04 3.93 4.19 1xniJ1 GLY 1504 H 0.06 0.87 0.52 -0.55 8.43 9.34 1xniJ1 GLY 1504 HA2 -0.05 0.02 0.74 -0.51 4.01 4.21 1xniJ1 GLY 1504 HA3 -0.37 -0.03 0.22 -0.51 4.01 3.32 1xniJ1 LYS 1505 H -0.23 0.26 0.12 -0.55 8.42 8.02 1xniJ1 LYS 1505 HA -0.06 0.28 0.83 -0.75 4.32 4.62 1xniJ1 LYS 1505 HB2 -0.04 -0.02 -0.21 -0.04 1.87 1.57 1xniJ1 LYS 1505 HB3 -0.06 -0.02 0.04 -0.04 1.79 1.71 1xniJ1 LYS 1505 HG2 -0.02 -0.06 -0.20 -0.04 1.46 1.14 1xniJ1 LYS 1505 HG3 -0.02 0.07 -0.37 -0.04 1.46 1.10 1xniJ1 LYS 1505 HD2 -0.01 0.08 -0.04 -0.04 1.69 1.69 1xniJ1 LYS 1505 HD3 -0.01 -0.02 -0.16 -0.04 1.68 1.45 1xniJ1 LYS 1505 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1xniJ1 LYS 1505 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.80 1xniJ1 ILE 1506 H -0.05 0.82 0.09 -0.55 8.25 8.56 1xniJ1 ILE 1506 HA -0.05 0.04 0.47 -0.75 4.18 3.89 1xniJ1 ILE 1506 HB -0.00 -0.11 0.09 -0.04 1.89 1.84 1xniJ1 ILE 1506 HG12 -0.08 0.10 -0.09 -0.04 1.49 1.37 1xniJ1 ILE 1506 HG13 -0.13 0.11 -0.16 -0.04 1.21 1.00 1xniJ1 ILE 1506 HG23 0.09 -0.01 -0.31 -0.04 0.93 0.67 1xniJ1 ILE 1506 HD13 -0.24 -0.01 -0.18 -0.04 0.88 0.41 1xniJ1 THR 1507 H -0.01 0.74 0.51 -0.55 8.28 8.97 1xniJ1 THR 1507 HA 0.00 0.11 0.69 -0.75 4.39 4.44 1xniJ1 THR 1507 HB -0.04 -0.02 -0.10 -0.04 4.32 4.12 1xniJ1 THR 1507 HG23 -0.01 0.03 -0.28 -0.04 1.22 0.91 1xniJ1 ARG 1508 H 0.07 0.38 0.23 -0.55 8.46 8.58 1xniJ1 ARG 1508 HA 0.06 0.09 0.49 -0.75 4.34 4.23 1xniJ1 ARG 1508 HB2 0.02 0.19 -0.23 -0.04 1.90 1.84 1xniJ1 ARG 1508 HB3 0.02 -0.10 -0.12 -0.04 1.80 1.55 1xniJ1 ARG 1508 HG2 0.01 0.04 -0.15 -0.04 1.67 1.53 1xniJ1 ARG 1508 HG3 0.02 0.03 0.07 -0.04 1.67 1.74 1xniJ1 ARG 1508 HD2 -0.00 -0.02 -0.19 -0.04 3.22 2.96 1xniJ1 ARG 1508 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 1xniJ1 ASP 1509 H 0.06 0.21 0.13 -0.55 8.40 8.25 1xniJ1 ASP 1509 HA -0.14 0.16 0.87 -0.75 4.63 4.76 1xniJ1 ASP 1509 HB2 0.12 0.03 0.12 -0.04 2.71 2.93 1xniJ1 ASP 1509 HB3 0.01 0.02 0.23 -0.04 2.70 2.92 1xniJ1 VAL 1510 H -0.18 0.34 0.25 -0.55 8.24 8.10 1xniJ1 VAL 1510 HA -0.05 0.10 0.52 -0.75 4.13 3.95 1xniJ1 VAL 1510 HB -0.07 0.03 -0.28 -0.04 2.12 1.76 1xniJ1 VAL 1510 HG13 -0.03 0.02 0.02 -0.04 0.97 0.94 1xniJ1 VAL 1510 HG23 -0.01 -0.03 -0.17 -0.04 0.95 0.70 1xniJ1 GLY 1511 H -0.23 0.02 -0.27 -0.55 8.43 7.39 1xniJ1 GLY 1511 HA2 -0.13 -0.07 0.36 -0.51 4.01 3.67 1xniJ1 GLY 1511 HA3 -0.07 0.14 0.39 -0.51 4.01 3.95 1xniJ1 ALA 1512 H -0.06 0.12 0.17 -0.55 8.40 8.08 1xniJ1 ALA 1512 HA -0.02 0.04 0.34 -0.75 4.34 3.95 1xniJ1 ALA 1512 HB3 -0.02 0.12 0.17 -0.04 1.41 1.64 1xniJ1 GLY 1513 H -0.08 0.04 -0.01 -0.55 8.43 7.83 1xniJ1 GLY 1513 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 1xniJ1 GLY 1513 HA3 0.03 0.08 0.39 -0.51 4.01 4.00 1xniJ1 LYS 1514 H -0.14 0.13 -0.80 -0.55 8.42 7.05 1xniJ1 LYS 1514 HA 0.10 0.26 0.94 -0.75 4.32 4.87 1xniJ1 LYS 1514 HB2 -0.04 0.21 -0.16 -0.04 1.87 1.84 1xniJ1 LYS 1514 HB3 0.01 -0.06 -0.18 -0.04 1.79 1.53 1xniJ1 LYS 1514 HG2 0.06 -0.06 -0.31 -0.04 1.46 1.11 1xniJ1 LYS 1514 HG3 0.02 0.11 -0.25 -0.04 1.46 1.30 1xniJ1 LYS 1514 HD2 0.01 0.06 -0.09 -0.04 1.69 1.63 1xniJ1 LYS 1514 HD3 0.03 -0.05 -0.17 -0.04 1.68 1.45 1xniJ1 LYS 1514 HE2 0.05 -0.05 -0.14 -0.04 2.99 2.81 1xniJ1 LYS 1514 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1xniJ1 TYR 1515 H 0.23 0.59 0.29 -0.55 8.29 8.85 1xniJ1 TYR 1515 HA 0.01 -0.08 1.04 -0.75 4.56 4.78 1xniJ1 TYR 1515 HB2 0.01 0.01 -0.04 -0.04 3.06 3.01 1xniJ1 TYR 1515 HB3 0.00 0.08 0.05 -0.04 2.98 3.08 1xniJ1 TYR 1515 HD2 0.02 0.01 -0.19 -0.04 7.15 6.95 1xniJ1 TYR 1515 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.74 1xniJ1 LYS 1516 H 0.08 0.55 0.30 -0.55 8.42 8.80 1xniJ1 LYS 1516 HA 0.03 0.16 0.71 -0.75 4.32 4.47 1xniJ1 LYS 1516 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.80 1xniJ1 LYS 1516 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 1xniJ1 LYS 1516 HG2 -0.04 0.05 -0.22 -0.04 1.46 1.21 1xniJ1 LYS 1516 HG3 -0.03 -0.02 -0.16 -0.04 1.46 1.20 1xniJ1 LYS 1516 HD2 -0.02 -0.00 -0.13 -0.04 1.69 1.50 1xniJ1 LYS 1516 HD3 -0.04 0.03 -0.12 -0.04 1.68 1.51 1xniJ1 LYS 1516 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1xniJ1 LYS 1516 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.87 1xniJ1 LEU 1517 H -0.01 0.81 0.41 -0.55 8.37 9.03 1xniJ1 LEU 1517 HA -0.11 0.16 1.15 -0.75 4.35 4.80 1xniJ1 LEU 1517 HB2 -0.16 -0.00 -0.02 -0.04 1.64 1.41 1xniJ1 LEU 1517 HB3 -0.57 -0.04 -0.13 -0.04 1.64 0.87 1xniJ1 LEU 1517 HG 0.05 0.04 -0.21 -0.04 1.64 1.48 1xniJ1 LEU 1517 HD13 -0.04 0.00 -0.27 -0.04 0.93 0.58 1xniJ1 LEU 1517 HD23 -0.05 0.02 -0.39 -0.04 0.89 0.43 1xniJ1 LEU 1518 H -0.21 0.61 0.25 -0.55 8.37 8.46 1xniJ1 LEU 1518 HA -0.09 0.24 0.98 -0.75 4.35 4.73 1xniJ1 LEU 1518 HB2 -0.06 -0.02 -0.05 -0.04 1.64 1.47 1xniJ1 LEU 1518 HB3 -0.07 -0.02 0.14 -0.04 1.64 1.64 1xniJ1 LEU 1518 HG -0.02 0.02 -0.33 -0.04 1.64 1.28 1xniJ1 LEU 1518 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.78 1xniJ1 LEU 1518 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1xniJ1 PHE 1519 H 0.18 0.65 0.14 -0.55 8.34 8.76 1xniJ1 PHE 1519 HA 0.08 0.09 0.76 -0.75 4.62 4.79 1xniJ1 PHE 1519 HB2 0.04 -0.01 0.08 -0.04 3.15 3.21 1xniJ1 PHE 1519 HB3 0.12 -0.03 0.08 -0.04 3.06 3.18 1xniJ1 PHE 1519 HD2 0.08 0.15 -0.23 -0.04 7.28 7.24 1xniJ1 PHE 1519 HE2 0.19 0.11 -0.11 -0.04 7.38 7.53 1xniJ1 PHE 1519 HZ 0.37 0.01 -0.31 -0.04 7.32 7.35 1xniJ1 ASP 1520 H 0.20 0.58 0.30 -0.55 8.40 8.93 1xniJ1 ASP 1520 HA 0.07 0.09 0.36 -0.75 4.63 4.39 1xniJ1 ASP 1520 HB2 0.15 0.02 0.15 -0.04 2.71 2.98 1xniJ1 ASP 1520 HB3 0.08 -0.04 0.07 -0.04 2.70 2.77 1xniJ1 ASP 1521 H 0.16 0.06 -0.36 -0.55 8.40 7.71 1xniJ1 ASP 1521 HA 0.05 0.16 0.59 -0.75 4.63 4.68 1xniJ1 ASP 1521 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 1xniJ1 ASP 1521 HB3 0.04 0.01 0.07 -0.04 2.70 2.78 1xniJ1 GLY 1522 H 0.08 0.64 -0.48 -0.55 8.43 8.12 1xniJ1 GLY 1522 HA2 0.03 0.02 0.28 -0.51 4.01 3.84 1xniJ1 GLY 1522 HA3 0.03 0.12 0.66 -0.51 4.01 4.31 1xniJ1 TYR 1523 H 0.12 0.00 -0.41 -0.55 8.29 7.46 1xniJ1 TYR 1523 HA -0.11 0.08 0.44 -0.75 4.56 4.21 1xniJ1 TYR 1523 HB2 -0.27 0.03 0.03 -0.04 3.06 2.81 1xniJ1 TYR 1523 HB3 -0.31 -0.09 -0.00 -0.04 2.98 2.54 1xniJ1 TYR 1523 HD2 -0.87 -0.03 -0.04 -0.04 7.15 6.17 1xniJ1 TYR 1523 HE2 -0.86 -0.00 -0.04 -0.04 6.85 5.91 1xniJ1 GLU 1524 H -0.68 0.21 0.24 -0.55 8.60 7.82 1xniJ1 GLU 1524 HA -0.22 0.27 1.04 -0.75 4.29 4.62 1xniJ1 GLU 1524 HB2 -0.12 0.07 -0.13 -0.04 2.09 1.88 1xniJ1 GLU 1524 HB3 -0.17 -0.06 0.11 -0.04 1.99 1.82 1xniJ1 GLU 1524 HG2 -0.12 -0.10 -0.11 -0.04 2.34 1.97 1xniJ1 GLU 1524 HG3 -0.11 0.35 0.06 -0.04 2.34 2.61 1xniJ1 CYS 1525 H -0.15 0.49 0.35 -0.55 8.50 8.65 1xniJ1 CYS 1525 HA -0.15 0.05 0.39 -0.75 4.58 4.12 1xniJ1 CYS 1525 HB2 -0.04 -0.03 0.21 -0.04 2.97 3.06 1xniJ1 CYS 1525 HB3 -0.48 0.15 0.01 -0.04 2.97 2.61 1xniJ1 ASP 1526 H 0.01 0.14 0.18 -0.55 8.40 8.19 1xniJ1 ASP 1526 HA 0.06 0.23 0.82 -0.75 4.63 4.99 1xniJ1 ASP 1526 HB2 0.04 -0.01 0.07 -0.04 2.71 2.78 1xniJ1 ASP 1526 HB3 0.05 0.01 -0.09 -0.04 2.70 2.62 1xniJ1 VAL 1527 H 0.14 0.69 0.37 -0.55 8.24 8.89 1xniJ1 VAL 1527 HA 0.16 0.16 0.92 -0.75 4.13 4.62 1xniJ1 VAL 1527 HB 0.19 -0.02 -0.09 -0.04 2.12 2.15 1xniJ1 VAL 1527 HG13 0.19 0.06 -0.17 -0.04 0.97 1.01 1xniJ1 VAL 1527 HG23 0.37 0.00 -0.36 -0.04 0.95 0.92 1xniJ1 LEU 1528 H 0.12 0.16 0.11 -0.55 8.37 8.21 1xniJ1 LEU 1528 HA 0.11 0.15 0.53 -0.75 4.35 4.38 1xniJ1 LEU 1528 HB2 0.08 0.02 0.13 -0.04 1.64 1.83 1xniJ1 LEU 1528 HB3 0.08 -0.08 0.04 -0.04 1.64 1.64 1xniJ1 LEU 1528 HG 0.05 0.00 0.01 -0.04 1.64 1.66 1xniJ1 LEU 1528 HD13 0.07 -0.00 0.07 -0.04 0.93 1.03 1xniJ1 LEU 1528 HD23 0.05 0.03 -0.04 -0.04 0.89 0.89 1xniJ1 GLY 1529 H 0.19 0.91 0.45 -0.55 8.43 9.43 1xniJ1 GLY 1529 HA2 0.12 0.06 0.32 -0.51 4.01 4.00 1xniJ1 GLY 1529 HA3 0.21 0.07 0.37 -0.51 4.01 4.14 1xniJ1 LYS 1530 H 0.09 0.04 -0.30 -0.55 8.42 7.70 1xniJ1 LYS 1530 HA 0.07 0.11 0.29 -0.75 4.32 4.03 1xniJ1 LYS 1530 HB2 0.06 0.01 0.06 -0.04 1.87 1.96 1xniJ1 LYS 1530 HB3 0.06 0.00 0.05 -0.04 1.79 1.86 1xniJ1 LYS 1530 HG2 0.06 -0.09 -0.07 -0.04 1.46 1.32 1xniJ1 LYS 1530 HG3 0.06 0.05 -0.26 -0.04 1.46 1.27 1xniJ1 LYS 1530 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1xniJ1 LYS 1530 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1xniJ1 LYS 1530 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 1xniJ1 LYS 1530 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 1xniJ1 ASP 1531 H 0.10 0.58 -0.51 -0.55 8.40 8.02 1xniJ1 ASP 1531 HA 0.17 0.14 0.79 -0.75 4.63 4.98 1xniJ1 ASP 1531 HB2 0.07 0.09 0.10 -0.04 2.71 2.93 1xniJ1 ASP 1531 HB3 -0.04 -0.04 0.28 -0.04 2.70 2.85 1xniJ1 ILE 1532 H 0.12 0.53 -0.30 -0.55 8.25 8.05 1xniJ1 ILE 1532 HA 0.18 0.04 0.95 -0.75 4.18 4.59 1xniJ1 ILE 1532 HB -0.01 0.16 0.18 -0.04 1.89 2.18 1xniJ1 ILE 1532 HG12 0.10 -0.04 -0.28 -0.04 1.49 1.22 1xniJ1 ILE 1532 HG13 0.10 0.07 -0.44 -0.04 1.21 0.91 1xniJ1 ILE 1532 HG23 -0.06 -0.03 -0.34 -0.04 0.93 0.47 1xniJ1 ILE 1532 HD13 -0.03 -0.03 -0.21 -0.04 0.88 0.57 1xniJ1 LEU 1533 H 0.19 0.72 0.29 -0.55 8.37 9.03 1xniJ1 LEU 1533 HA 0.07 0.33 0.67 -0.75 4.35 4.67 1xniJ1 LEU 1533 HB2 -0.00 -0.02 0.24 -0.04 1.64 1.81 1xniJ1 LEU 1533 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.43 1xniJ1 LEU 1533 HG -0.03 -0.02 -0.11 -0.04 1.64 1.45 1xniJ1 LEU 1533 HD13 -0.54 -0.05 -0.05 -0.04 0.93 0.26 1xniJ1 LEU 1533 HD23 -0.03 0.05 -0.33 -0.04 0.89 0.53 1xniJ1 LEU 1534 H 0.09 0.77 0.20 -0.55 8.37 8.89 1xniJ1 LEU 1534 HA 0.01 0.08 0.60 -0.75 4.35 4.29 1xniJ1 LEU 1534 HB2 -0.00 0.13 0.07 -0.04 1.64 1.80 1xniJ1 LEU 1534 HB3 0.07 -0.04 0.23 -0.04 1.64 1.86 1xniJ1 LEU 1534 HG -0.06 -0.01 -0.07 -0.04 1.64 1.46 1xniJ1 LEU 1534 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 1xniJ1 LEU 1534 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 1xniJ1 CYS 1535 H -0.01 0.36 -0.05 -0.55 8.50 8.24 1xniJ1 CYS 1535 HA 0.04 0.15 0.75 -0.75 4.58 4.77 1xniJ1 CYS 1535 HB2 -0.36 0.08 -0.14 -0.04 2.97 2.51 1xniJ1 CYS 1535 HB3 -0.65 0.05 -0.25 -0.04 2.97 2.08 1xniJ1 ASP 1536 H 0.00 0.28 -0.03 -0.55 8.40 8.10 1xniJ1 ASP 1536 HA 0.01 -0.04 0.55 -0.75 4.63 4.40 1xniJ1 ASP 1536 HB2 0.01 0.11 -0.22 -0.04 2.71 2.56 1xniJ1 ASP 1536 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 1xniJ1 PRO 1537 HA 0.05 0.10 0.25 -0.51 4.44 4.33 1xniJ1 PRO 1537 HB2 0.07 0.05 0.01 -0.04 2.28 2.37 1xniJ1 PRO 1537 HB3 -0.18 -0.03 0.02 -0.04 2.02 1.80 1xniJ1 PRO 1537 HG2 -0.49 0.16 -0.32 -0.04 2.03 1.34 1xniJ1 PRO 1537 HG3 -0.98 -0.03 -0.04 -0.04 2.03 0.95 1xniJ1 PRO 1537 HD2 -0.18 0.07 0.13 -0.04 3.68 3.66 1xniJ1 PRO 1537 HD3 -0.21 0.07 0.20 -0.04 3.65 3.67 1xniJ1 ILE 1538 H 0.32 0.08 -0.02 -0.55 8.25 8.08 1xniJ1 ILE 1538 HA -0.08 0.08 0.30 -0.75 4.18 3.73 1xniJ1 ILE 1538 HB 0.04 -0.04 -0.02 -0.04 1.89 1.83 1xniJ1 ILE 1538 HG12 -0.07 0.06 -0.07 -0.04 1.49 1.37 1xniJ1 ILE 1538 HG13 0.10 -0.09 0.02 -0.04 1.21 1.20 1xniJ1 ILE 1538 HG23 -0.11 0.03 -0.15 -0.04 0.93 0.66 1xniJ1 ILE 1538 HD13 -0.24 0.00 -0.11 -0.04 0.88 0.49 1xniJ1 PRO 1539 HA 0.15 0.03 0.34 -0.51 4.44 4.46 1xniJ1 PRO 1539 HB2 0.02 -0.05 -0.03 -0.04 2.28 2.18 1xniJ1 PRO 1539 HB3 0.09 0.02 0.04 -0.04 2.02 2.13 1xniJ1 PRO 1539 HG2 -0.26 0.04 0.02 -0.04 2.03 1.79 1xniJ1 PRO 1539 HG3 -0.10 0.12 0.04 -0.04 2.03 2.05 1xniJ1 PRO 1539 HD2 -0.17 0.07 0.10 -0.04 3.68 3.64 1xniJ1 PRO 1539 HD3 -0.28 0.16 0.16 -0.04 3.65 3.65 1xniJ1 LEU 1540 H 0.18 0.12 0.08 -0.55 8.37 8.20 1xniJ1 LEU 1540 HA -0.03 0.05 0.21 -0.75 4.35 3.82 1xniJ1 LEU 1540 HB2 0.07 -0.06 0.10 -0.04 1.64 1.72 1xniJ1 LEU 1540 HB3 0.01 0.08 -0.08 -0.04 1.64 1.61 1xniJ1 LEU 1540 HG 0.18 -0.01 0.00 -0.04 1.64 1.76 1xniJ1 LEU 1540 HD13 0.05 0.00 -0.02 -0.04 0.93 0.93 1xniJ1 LEU 1540 HD23 -0.22 0.01 -0.25 -0.04 0.89 0.39 1xniJ1 ASP 1541 H 0.03 0.01 -0.21 -0.55 8.40 7.68 1xniJ1 ASP 1541 HA -0.02 0.60 1.14 -0.75 4.63 5.60 1xniJ1 ASP 1541 HB2 0.01 -0.06 0.07 -0.04 2.71 2.68 1xniJ1 ASP 1541 HB3 -0.01 -0.03 0.20 -0.04 2.70 2.82 1xniJ1 THR 1542 H -0.01 0.53 -0.39 -0.55 8.28 7.86 1xniJ1 THR 1542 HA -0.03 0.01 0.38 -0.75 4.39 3.99 1xniJ1 THR 1542 HB -0.07 -0.02 -0.08 -0.04 4.32 4.10 1xniJ1 THR 1542 HG23 -0.09 0.04 -0.09 -0.04 1.22 1.04 1xniJ1 GLU 1543 H -0.05 0.12 0.22 -0.55 8.60 8.34 1xniJ1 GLU 1543 HA -0.06 0.19 0.87 -0.75 4.29 4.54 1xniJ1 GLU 1543 HB2 -0.04 0.02 0.12 -0.04 2.09 2.15 1xniJ1 GLU 1543 HB3 -0.04 -0.07 0.18 -0.04 1.99 2.02 1xniJ1 GLU 1543 HG2 -0.04 0.06 -0.13 -0.04 2.34 2.18 1xniJ1 GLU 1543 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28 1xniJ1 VAL 1544 H -0.09 0.89 0.43 -0.55 8.24 8.92 1xniJ1 VAL 1544 HA -0.08 0.12 0.98 -0.75 4.13 4.38 1xniJ1 VAL 1544 HB -0.17 0.08 0.06 -0.04 2.12 2.04 1xniJ1 VAL 1544 HG13 -0.18 0.00 -0.41 -0.04 0.97 0.35 1xniJ1 VAL 1544 HG23 -0.21 0.01 -0.30 -0.04 0.95 0.41 1xniJ1 THR 1545 H -0.09 0.91 0.36 -0.55 8.28 8.90 1xniJ1 THR 1545 HA -0.06 0.23 0.83 -0.75 4.39 4.64 1xniJ1 THR 1545 HB -0.04 -0.07 -0.01 -0.04 4.32 4.16 1xniJ1 THR 1545 HG23 -0.03 0.03 -0.38 -0.04 1.22 0.80 1xniJ1 ALA 1546 H -0.18 0.54 0.08 -0.55 8.40 8.30 1xniJ1 ALA 1546 HA -0.35 0.16 0.86 -0.75 4.34 4.26 1xniJ1 ALA 1546 HB3 -1.18 -0.01 -0.11 -0.04 1.41 0.07 1xniJ1 LEU 1547 H -0.07 0.70 0.29 -0.55 8.37 8.74 1xniJ1 LEU 1547 HA -0.08 0.17 0.54 -0.75 4.35 4.22 1xniJ1 LEU 1547 HB2 0.02 -0.04 0.19 -0.04 1.64 1.76 1xniJ1 LEU 1547 HB3 -0.07 -0.06 0.07 -0.04 1.64 1.54 1xniJ1 LEU 1547 HG -0.10 0.11 0.04 -0.04 1.64 1.64 1xniJ1 LEU 1547 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1xniJ1 LEU 1547 HD23 -0.20 -0.02 -0.00 -0.04 0.89 0.62 1xniJ1 SER 1548 H -0.09 0.49 0.35 -0.55 8.46 8.67 1xniJ1 SER 1548 HA 0.03 0.06 0.49 -0.75 4.49 4.31 1xniJ1 SER 1548 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 1xniJ1 SER 1548 HB3 0.16 0.13 -0.12 -0.04 3.93 4.06 1xniJ1 GLU 1549 H -0.03 0.14 0.12 -0.55 8.60 8.28 1xniJ1 GLU 1549 HA -0.10 -0.02 0.41 -0.75 4.29 3.82 1xniJ1 GLU 1549 HB2 -0.03 0.01 0.15 -0.04 2.09 2.18 1xniJ1 GLU 1549 HB3 -0.02 0.03 0.11 -0.04 1.99 2.06 1xniJ1 GLU 1549 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.17 1xniJ1 GLU 1549 HG3 -0.03 -0.07 0.07 -0.04 2.34 2.26 1xniJ1 ASP 1550 H -0.18 0.10 0.21 -0.55 8.40 7.98 1xniJ1 ASP 1550 HA -0.13 -0.01 0.34 -0.75 4.63 4.08 1xniJ1 ASP 1550 HB2 -0.01 0.20 -0.13 -0.04 2.71 2.74 1xniJ1 ASP 1550 HB3 0.06 -0.01 0.24 -0.04 2.70 2.94 1xniJ1 GLU 1551 H -0.45 0.44 -0.13 -0.55 8.60 7.91 1xniJ1 GLU 1551 HA -0.04 0.07 0.87 -0.75 4.29 4.44 1xniJ1 GLU 1551 HB2 -0.09 0.00 0.09 -0.04 2.09 2.05 1xniJ1 GLU 1551 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 1xniJ1 GLU 1551 HG2 -0.03 0.19 -0.49 -0.04 2.34 1.97 1xniJ1 GLU 1551 HG3 0.01 -0.02 -0.14 -0.04 2.34 2.14 1xniJ1 TYR 1552 H 0.14 0.15 0.09 -0.55 8.29 8.12 1xniJ1 TYR 1552 HA -0.26 0.28 0.93 -0.75 4.56 4.76 1xniJ1 TYR 1552 HB2 -0.75 0.01 -0.00 -0.04 3.06 2.28 1xniJ1 TYR 1552 HB3 -0.59 0.03 0.09 -0.04 2.98 2.47 1xniJ1 TYR 1552 HD2 -0.12 0.03 -0.06 -0.04 7.15 6.96 1xniJ1 TYR 1552 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.76 1xniJ1 PHE 1553 H 0.11 -0.04 0.03 -0.55 8.34 7.88 1xniJ1 PHE 1553 HA 0.10 0.28 0.99 -0.75 4.62 5.23 1xniJ1 PHE 1553 HB2 0.08 -0.01 -0.00 -0.04 3.15 3.17 1xniJ1 PHE 1553 HB3 0.07 0.00 0.05 -0.04 3.06 3.14 1xniJ1 PHE 1553 HD2 0.14 -0.01 -0.03 -0.04 7.28 7.34 1xniJ1 PHE 1553 HE2 0.10 -0.00 -0.03 -0.04 7.38 7.40 1xniJ1 PHE 1553 HZ 0.05 0.01 -0.03 -0.04 7.32 7.31 1xniJ1 SER 1554 H 0.07 -0.02 -0.04 -0.55 8.46 7.93 1xniJ1 SER 1554 HA 0.07 -0.03 0.40 -0.75 4.49 4.18 1xniJ1 SER 1554 HB2 0.02 0.10 0.01 -0.04 3.95 4.04 1xniJ1 SER 1554 HB3 0.05 -0.06 0.10 -0.04 3.93 3.97 1xniJ1 ALA 1555 H 0.03 0.04 0.28 -0.55 8.40 8.20 1xniJ1 ALA 1555 HA -0.03 0.26 0.94 -0.75 4.34 4.76 1xniJ1 ALA 1555 HB3 0.00 -0.02 0.14 -0.04 1.41 1.49 1xniJ1 GLY 1556 H -0.07 0.61 0.41 -0.55 8.43 8.83 1xniJ1 GLY 1556 HA2 -0.05 0.09 0.58 -0.51 4.01 4.12 1xniJ1 GLY 1556 HA3 -0.09 0.02 0.18 -0.51 4.01 3.61 1xniJ1 VAL 1557 H -0.06 0.59 0.34 -0.55 8.24 8.57 1xniJ1 VAL 1557 HA -0.07 0.30 1.12 -0.75 4.13 4.74 1xniJ1 VAL 1557 HB -0.05 -0.08 0.09 -0.04 2.12 2.04 1xniJ1 VAL 1557 HG13 -0.04 0.12 -0.22 -0.04 0.97 0.79 1xniJ1 VAL 1557 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.77 1xniJ1 VAL 1558 H -0.06 0.62 0.22 -0.55 8.24 8.47 1xniJ1 VAL 1558 HA -0.04 -0.04 0.50 -0.75 4.13 3.80 1xniJ1 VAL 1558 HB -0.02 0.24 0.13 -0.04 2.12 2.43 1xniJ1 VAL 1558 HG13 0.07 -0.03 -0.11 -0.04 0.97 0.86 1xniJ1 VAL 1558 HG23 -0.10 0.01 -0.08 -0.04 0.95 0.75 1xniJ1 LYS 1559 H -0.08 0.67 0.53 -0.55 8.42 9.00 1xniJ1 LYS 1559 HA -0.07 0.23 0.94 -0.75 4.32 4.67 1xniJ1 LYS 1559 HB2 -0.10 0.03 -0.01 -0.04 1.87 1.75 1xniJ1 LYS 1559 HB3 -0.10 -0.08 -0.01 -0.04 1.79 1.57 1xniJ1 LYS 1559 HG2 -0.06 -0.08 -0.05 -0.04 1.46 1.23 1xniJ1 LYS 1559 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.42 1xniJ1 LYS 1559 HD2 -0.05 0.38 -0.23 -0.04 1.69 1.76 1xniJ1 LYS 1559 HD3 -0.06 -0.01 -0.20 -0.04 1.68 1.36 1xniJ1 LYS 1559 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1xniJ1 LYS 1559 HE3 -0.04 -0.07 -0.06 -0.04 2.99 2.79 1xniJ1 GLY 1560 H -0.10 0.17 0.32 -0.55 8.43 8.28 1xniJ1 GLY 1560 HA2 -0.09 0.12 0.62 -0.51 4.01 4.15 1xniJ1 GLY 1560 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 1xniJ1 HIS 1561 H 0.10 0.28 0.18 -0.55 8.41 8.43 1xniJ1 HIS 1561 HA 0.07 0.27 0.99 -0.75 4.63 5.21 1xniJ1 HIS 1561 HB2 0.04 -0.02 0.12 -0.04 3.26 3.36 1xniJ1 HIS 1561 HB3 -0.03 0.01 0.01 -0.04 3.20 3.15 1xniJ1 HIS 1561 HD2 -0.21 0.00 -0.02 -0.04 6.97 6.70 1xniJ1 HIS 1561 HE1 0.07 -0.16 -0.11 -0.04 7.75 7.51 1xniJ1 ARG 1562 H 0.22 0.65 0.30 -0.55 8.46 9.07 1xniJ1 ARG 1562 HA 0.06 0.14 0.79 -0.75 4.34 4.58 1xniJ1 ARG 1562 HB2 -0.30 -0.02 -0.03 -0.04 1.90 1.51 1xniJ1 ARG 1562 HB3 -0.31 0.00 -0.05 -0.04 1.80 1.40 1xniJ1 ARG 1562 HG2 0.30 0.10 -0.41 -0.04 1.67 1.63 1xniJ1 ARG 1562 HG3 0.29 -0.02 -0.18 -0.04 1.67 1.72 1xniJ1 ARG 1562 HD2 0.01 0.01 0.08 -0.04 3.22 3.29 1xniJ1 ARG 1562 HD3 0.11 0.01 -0.02 -0.04 3.22 3.28 1xniJ1 LYS 1563 H -0.01 0.21 0.08 -0.55 8.42 8.15 1xniJ1 LYS 1563 HA 0.07 0.36 1.02 -0.75 4.32 5.02 1xniJ1 LYS 1563 HB2 0.00 0.01 -0.04 -0.04 1.87 1.80 1xniJ1 LYS 1563 HB3 -0.00 -0.01 0.18 -0.04 1.79 1.91 1xniJ1 LYS 1563 HG2 0.00 -0.15 -0.15 -0.04 1.46 1.12 1xniJ1 LYS 1563 HG3 0.01 0.07 -0.29 -0.04 1.46 1.21 1xniJ1 LYS 1563 HD2 -0.02 0.02 -0.11 -0.04 1.69 1.55 1xniJ1 LYS 1563 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1xniJ1 LYS 1563 HE2 -0.01 0.01 -0.20 -0.04 2.99 2.75 1xniJ1 LYS 1563 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.91 1xniJ1 GLU 1564 H 0.18 0.52 0.10 -0.55 8.60 8.85 1xniJ1 GLU 1564 HA -0.07 0.12 0.93 -0.75 4.29 4.51 1xniJ1 GLU 1564 HB2 -0.19 0.02 0.10 -0.04 2.09 1.98 1xniJ1 GLU 1564 HB3 -0.16 0.03 0.00 -0.04 1.99 1.83 1xniJ1 GLU 1564 HG2 -0.47 -0.05 -0.21 -0.04 2.34 1.58 1xniJ1 GLU 1564 HG3 -0.56 0.02 -0.06 -0.04 2.34 1.70 1xniJ1 SER 1565 H -0.02 0.22 0.11 -0.55 8.46 8.23 1xniJ1 SER 1565 HA -0.00 0.03 0.35 -0.75 4.49 4.11 1xniJ1 SER 1565 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 1xniJ1 SER 1565 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.89 1xniJ1 GLY 1566 H 0.01 0.09 -0.19 -0.55 8.43 7.80 1xniJ1 GLY 1566 HA2 0.00 -0.00 0.25 -0.51 4.01 3.75 1xniJ1 GLY 1566 HA3 0.00 0.16 0.52 -0.51 4.01 4.18 1xniJ1 GLU 1567 H 0.06 0.17 -0.63 -0.55 8.60 7.65 1xniJ1 GLU 1567 HA -0.04 0.19 1.01 -0.75 4.29 4.70 1xniJ1 GLU 1567 HB2 0.14 0.11 0.03 -0.04 2.09 2.33 1xniJ1 GLU 1567 HB3 -0.19 -0.05 0.03 -0.04 1.99 1.75 1xniJ1 GLU 1567 HG2 -0.02 0.09 -0.15 -0.04 2.34 2.22 1xniJ1 GLU 1567 HG3 0.03 0.15 -0.32 -0.04 2.34 2.15 1xniJ1 LEU 1568 H -0.10 0.15 0.18 -0.55 8.37 8.06 1xniJ1 LEU 1568 HA -0.00 0.21 0.88 -0.75 4.35 4.68 1xniJ1 LEU 1568 HB2 -0.08 0.02 0.08 -0.04 1.64 1.62 1xniJ1 LEU 1568 HB3 -0.11 -0.09 0.17 -0.04 1.64 1.56 1xniJ1 LEU 1568 HG -0.17 0.02 -0.02 -0.04 1.64 1.43 1xniJ1 LEU 1568 HD13 -0.46 -0.01 -0.08 -0.04 0.93 0.34 1xniJ1 LEU 1568 HD23 -0.15 0.04 0.03 -0.04 0.89 0.77 1xniJ1 TYR 1569 H 0.14 0.69 0.47 -0.55 8.29 9.05 1xniJ1 TYR 1569 HA 0.14 0.17 1.02 -0.75 4.56 5.14 1xniJ1 TYR 1569 HB2 -0.14 -0.03 0.06 -0.04 3.06 2.91 1xniJ1 TYR 1569 HB3 0.21 0.02 -0.01 -0.04 2.98 3.16 1xniJ1 TYR 1569 HD2 -0.03 0.04 -0.22 -0.04 7.15 6.90 1xniJ1 TYR 1569 HE2 -0.05 0.06 -0.06 -0.04 6.85 6.75 1xniJ1 TYR 1570 H 0.56 0.68 0.32 -0.55 8.29 9.30 1xniJ1 TYR 1570 HA 0.31 0.31 1.12 -0.75 4.56 5.54 1xniJ1 TYR 1570 HB2 0.19 -0.03 0.03 -0.04 3.06 3.21 1xniJ1 TYR 1570 HB3 0.10 0.03 -0.08 -0.04 2.98 2.98 1xniJ1 TYR 1570 HD2 0.13 0.04 -0.12 -0.04 7.15 7.16 1xniJ1 TYR 1570 HE2 0.14 0.10 -0.00 -0.04 6.85 7.05 1xniJ1 SER 1571 H 0.15 0.68 0.27 -0.55 8.46 9.01 1xniJ1 SER 1571 HA -0.59 0.22 0.79 -0.75 4.49 4.16 1xniJ1 SER 1571 HB2 -1.14 -0.01 -0.10 -0.04 3.95 2.65 1xniJ1 SER 1571 HB3 -0.28 -0.11 0.11 -0.04 3.93 3.61 1xniJ1 ILE 1572 H 0.02 0.63 0.21 -0.55 8.25 8.57 1xniJ1 ILE 1572 HA -0.07 0.24 0.83 -0.75 4.18 4.43 1xniJ1 ILE 1572 HB -0.01 0.01 -0.03 -0.04 1.89 1.82 1xniJ1 ILE 1572 HG12 0.07 0.00 -0.29 -0.04 1.49 1.24 1xniJ1 ILE 1572 HG13 -0.39 0.00 -0.24 -0.04 1.21 0.54 1xniJ1 ILE 1572 HG23 -0.15 0.00 -0.43 -0.04 0.93 0.31 1xniJ1 ILE 1572 HD13 -0.11 0.01 -0.37 -0.04 0.88 0.38 1xniJ1 GLU 1573 H -0.07 0.81 0.29 -0.55 8.60 9.08 1xniJ1 GLU 1573 HA -0.06 0.29 0.91 -0.75 4.29 4.68 1xniJ1 GLU 1573 HB2 -0.08 0.01 -0.09 -0.04 2.09 1.89 1xniJ1 GLU 1573 HB3 -0.06 0.02 0.11 -0.04 1.99 2.02 1xniJ1 GLU 1573 HG2 -0.04 -0.15 -0.30 -0.04 2.34 1.81 1xniJ1 GLU 1573 HG3 -0.05 0.01 -0.33 -0.04 2.34 1.93 1xniJ1 LYS 1574 H -0.03 0.98 0.31 -0.55 8.42 9.13 1xniJ1 LYS 1574 HA -0.02 0.04 0.81 -0.75 4.32 4.39 1xniJ1 LYS 1574 HB2 -0.02 0.11 -0.02 -0.04 1.87 1.89 1xniJ1 LYS 1574 HB3 0.01 0.02 0.05 -0.04 1.79 1.82 1xniJ1 LYS 1574 HG2 0.00 -0.03 -0.24 -0.04 1.46 1.15 1xniJ1 LYS 1574 HG3 -0.01 -0.07 0.07 -0.04 1.46 1.41 1xniJ1 LYS 1574 HD2 -0.00 0.40 0.04 -0.04 1.69 2.08 1xniJ1 LYS 1574 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 1xniJ1 LYS 1574 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 1xniJ1 LYS 1574 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1xniJ1 GLU 1575 H -0.01 0.15 0.12 -0.55 8.60 8.32 1xniJ1 GLU 1575 HA -0.01 0.02 0.36 -0.75 4.29 3.91 1xniJ1 GLU 1575 HB2 -0.00 0.21 0.04 -0.04 2.09 2.30 1xniJ1 GLU 1575 HB3 -0.00 0.01 0.19 -0.04 1.99 2.14 1xniJ1 GLU 1575 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 1xniJ1 GLU 1575 HG3 -0.00 -0.07 -0.16 -0.04 2.34 2.07 1xniJ1 GLY 1576 H -0.02 0.05 -0.13 -0.55 8.43 7.78 1xniJ1 GLY 1576 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 1xniJ1 GLY 1576 HA3 -0.02 0.08 0.31 -0.51 4.01 3.88 1xniJ1 GLN 1577 H -0.02 0.25 -0.63 -0.55 8.47 7.52 1xniJ1 GLN 1577 HA -0.04 0.13 0.83 -0.75 4.36 4.53 1xniJ1 GLN 1577 HB2 -0.01 0.12 -0.01 -0.04 2.15 2.21 1xniJ1 GLN 1577 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.95 1xniJ1 GLN 1577 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.37 1xniJ1 GLN 1577 HG3 -0.01 0.05 -0.51 -0.04 2.39 1.88 1xniJ1 GLN 1577 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 1xniJ1 GLN 1577 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.66 1xniJ1 ARG 1578 H -0.08 0.17 0.14 -0.55 8.46 8.15 1xniJ1 ARG 1578 HA -0.09 0.42 1.19 -0.75 4.34 5.11 1xniJ1 ARG 1578 HB2 -0.22 -0.03 -0.03 -0.04 1.90 1.57 1xniJ1 ARG 1578 HB3 -0.30 0.01 -0.19 -0.04 1.80 1.28 1xniJ1 ARG 1578 HG2 -0.11 0.01 -0.36 -0.04 1.67 1.16 1xniJ1 ARG 1578 HG3 -0.10 -0.07 -0.28 -0.04 1.67 1.18 1xniJ1 ARG 1578 HD2 -0.15 -0.01 -0.13 -0.04 3.22 2.90 1xniJ1 ARG 1578 HD3 -0.21 -0.00 -0.22 -0.04 3.22 2.75 1xniJ1 LYS 1579 H -0.07 0.61 0.33 -0.55 8.42 8.74 1xniJ1 LYS 1579 HA -0.14 0.14 0.84 -0.75 4.32 4.40 1xniJ1 LYS 1579 HB2 0.18 0.01 -0.03 -0.04 1.87 1.99 1xniJ1 LYS 1579 HB3 -0.12 0.02 0.06 -0.04 1.79 1.70 1xniJ1 LYS 1579 HG2 -0.02 0.03 -0.07 -0.04 1.46 1.36 1xniJ1 LYS 1579 HG3 0.01 -0.02 -0.40 -0.04 1.46 1.01 1xniJ1 LYS 1579 HD2 0.11 0.01 -0.10 -0.04 1.69 1.67 1xniJ1 LYS 1579 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 1xniJ1 LYS 1579 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1xniJ1 LYS 1579 HE3 0.03 0.02 -0.10 -0.04 2.99 2.90 1xniJ1 TRP 1580 H 0.09 0.14 0.16 -0.55 7.97 7.80 1xniJ1 TRP 1580 HA 0.16 0.31 0.97 -0.75 4.62 5.30 1xniJ1 TRP 1580 HB2 -0.02 -0.02 0.09 -0.04 3.23 3.24 1xniJ1 TRP 1580 HB3 0.11 0.00 -0.06 -0.04 3.23 3.24 1xniJ1 TRP 1580 HD1 -0.03 0.01 -0.02 -0.04 7.22 7.13 1xniJ1 TRP 1580 HE1 -0.02 0.02 -0.09 -0.04 10.20 10.06 1xniJ1 TRP 1580 HE3 0.17 0.11 -0.42 -0.04 7.59 7.41 1xniJ1 TRP 1580 HZ2 -0.01 0.02 -0.12 -0.04 7.44 7.29 1xniJ1 TRP 1580 HZ3 0.08 0.01 -0.50 -0.04 7.13 6.68 1xniJ1 TRP 1580 HH2 0.02 0.01 -0.23 -0.04 7.19 6.94 1xniJ1 TYR 1581 H 0.64 0.56 0.36 -0.55 8.29 9.30 1xniJ1 TYR 1581 HA 0.20 0.15 0.87 -0.75 4.56 5.03 1xniJ1 TYR 1581 HB2 0.19 -0.03 0.01 -0.04 3.06 3.19 1xniJ1 TYR 1581 HB3 0.12 0.04 -0.05 -0.04 2.98 3.04 1xniJ1 TYR 1581 HD2 0.06 0.06 -0.18 -0.04 7.15 7.05 1xniJ1 TYR 1581 HE2 -0.01 0.08 -0.30 -0.04 6.85 6.58 1xniJ1 LYS 1582 H 0.18 0.16 0.17 -0.55 8.42 8.37 1xniJ1 LYS 1582 HA -0.26 0.20 0.69 -0.75 4.32 4.19 1xniJ1 LYS 1582 HB2 0.03 -0.03 0.11 -0.04 1.87 1.94 1xniJ1 LYS 1582 HB3 -0.12 -0.01 0.13 -0.04 1.79 1.75 1xniJ1 LYS 1582 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 1xniJ1 LYS 1582 HG3 0.03 0.03 0.05 -0.04 1.46 1.52 1xniJ1 LYS 1582 HD2 -0.67 0.04 0.03 -0.04 1.69 1.05 1xniJ1 LYS 1582 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 1xniJ1 LYS 1582 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1xniJ1 LYS 1582 HE3 -0.10 -0.06 0.04 -0.04 2.99 2.83 1xniJ1 ARG 1583 H -0.10 0.52 0.32 -0.55 8.46 8.65 1xniJ1 ARG 1583 HA 0.45 0.05 0.34 -0.75 4.34 4.43 1xniJ1 ARG 1583 HB2 0.09 -0.00 0.13 -0.04 1.90 2.07 1xniJ1 ARG 1583 HB3 -0.01 0.01 0.26 -0.04 1.80 2.02 1xniJ1 ARG 1583 HG2 0.07 -0.02 -0.03 -0.04 1.67 1.65 1xniJ1 ARG 1583 HG3 0.15 0.03 -0.38 -0.04 1.67 1.43 1xniJ1 ARG 1583 HD2 0.08 0.03 0.00 -0.04 3.22 3.29 1xniJ1 ARG 1583 HD3 0.16 -0.00 0.02 -0.04 3.22 3.36 1xniJ1 MET 1584 H 0.06 0.06 -0.20 -0.55 8.47 7.84 1xniJ1 MET 1584 HA 0.13 0.07 0.43 -0.75 4.52 4.39 1xniJ1 MET 1584 HB2 0.07 0.00 0.08 -0.04 2.15 2.26 1xniJ1 MET 1584 HB3 0.05 -0.02 0.01 -0.04 2.03 2.03 1xniJ1 MET 1584 HG2 0.08 0.03 -0.10 -0.04 2.63 2.60 1xniJ1 MET 1584 HG3 0.12 -0.03 0.11 -0.04 2.56 2.72 1xniJ1 MET 1584 HE3 0.03 -0.00 -0.05 -0.04 2.10 2.04 1xniJ1 ALA 1585 H 0.13 0.66 -0.41 -0.55 8.40 8.23 1xniJ1 ALA 1585 HA 0.08 0.12 0.75 -0.75 4.34 4.54 1xniJ1 ALA 1585 HB3 0.21 0.01 0.11 -0.04 1.41 1.70 1xniJ1 VAL 1586 H 0.06 0.40 -0.06 -0.55 8.24 8.09 1xniJ1 VAL 1586 HA -0.16 0.21 0.97 -0.75 4.13 4.39 1xniJ1 VAL 1586 HB -0.35 -0.01 -0.05 -0.04 2.12 1.67 1xniJ1 VAL 1586 HG13 -0.23 -0.01 -0.13 -0.04 0.97 0.56 1xniJ1 VAL 1586 HG23 -0.42 0.05 0.04 -0.04 0.95 0.58 1xniJ1 ILE 1587 H -0.13 0.77 0.42 -0.55 8.25 8.76 1xniJ1 ILE 1587 HA -0.07 0.25 0.96 -0.75 4.18 4.56 1xniJ1 ILE 1587 HB -0.20 0.01 0.02 -0.04 1.89 1.67 1xniJ1 ILE 1587 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.33 1xniJ1 ILE 1587 HG13 -0.05 0.05 -0.49 -0.04 1.21 0.68 1xniJ1 ILE 1587 HG23 -0.37 0.03 -0.08 -0.04 0.93 0.47 1xniJ1 ILE 1587 HD13 -0.16 -0.02 -0.06 -0.04 0.88 0.60 1xniJ1 LEU 1588 H 0.01 0.48 0.27 -0.55 8.37 8.59 1xniJ1 LEU 1588 HA -0.00 0.11 1.01 -0.75 4.35 4.71 1xniJ1 LEU 1588 HB2 -0.02 -0.05 0.13 -0.04 1.64 1.65 1xniJ1 LEU 1588 HB3 -0.16 0.00 -0.07 -0.04 1.64 1.37 1xniJ1 LEU 1588 HG -0.08 0.01 -0.23 -0.04 1.64 1.30 1xniJ1 LEU 1588 HD13 -0.26 0.02 -0.12 -0.04 0.93 0.52 1xniJ1 LEU 1588 HD23 -0.12 0.05 -0.12 -0.04 0.89 0.66 1xniJ1 SER 1589 H 0.08 0.15 0.10 -0.55 8.46 8.24 1xniJ1 SER 1589 HA -0.30 0.16 0.48 -0.75 4.49 4.08 1xniJ1 SER 1589 HB2 -0.12 0.03 0.14 -0.04 3.95 3.96 1xniJ1 SER 1589 HB3 0.11 0.15 0.09 -0.04 3.93 4.25 1xniJ1 LEU 1590 H -0.19 0.21 0.11 -0.55 8.37 7.95 1xniJ1 LEU 1590 HA 0.26 0.17 0.38 -0.75 4.35 4.40 1xniJ1 LEU 1590 HB2 -0.10 0.11 0.11 -0.04 1.64 1.72 1xniJ1 LEU 1590 HB3 -0.06 -0.06 0.13 -0.04 1.64 1.61 1xniJ1 LEU 1590 HG -0.03 0.01 0.03 -0.04 1.64 1.61 1xniJ1 LEU 1590 HD13 0.00 -0.00 -0.24 -0.04 0.93 0.66 1xniJ1 LEU 1590 HD23 0.11 0.01 0.06 -0.04 0.89 1.03 1xniJ1 GLU 1591 H -0.04 0.08 -0.11 -0.55 8.60 7.99 1xniJ1 GLU 1591 HA -0.01 0.11 0.33 -0.75 4.29 3.96 1xniJ1 GLU 1591 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 1xniJ1 GLU 1591 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 1xniJ1 GLU 1591 HG2 -0.03 0.03 -0.22 -0.04 2.34 2.08 1xniJ1 GLU 1591 HG3 -0.02 0.02 0.03 -0.04 2.34 2.32 1xniJ1 GLN 1592 H -0.03 -0.03 -0.37 -0.55 8.47 7.50 1xniJ1 GLN 1592 HA -0.06 0.08 0.44 -0.75 4.36 4.07 1xniJ1 GLN 1592 HB2 -0.04 -0.11 0.14 -0.04 2.15 2.09 1xniJ1 GLN 1592 HB3 -0.07 0.31 0.13 -0.04 2.02 2.34 1xniJ1 GLN 1592 HG2 -0.03 0.06 -0.05 -0.04 2.40 2.35 1xniJ1 GLN 1592 HG3 -0.01 -0.15 0.01 -0.04 2.39 2.20 1xniJ1 GLN 1592 HE21 -0.02 0.25 -0.50 -0.04 6.97 6.67 1xniJ1 GLN 1592 HE22 -0.02 -0.02 -0.22 -0.04 7.69 7.39 1xniJ1 GLY 1593 H -0.11 0.61 -0.27 -0.55 8.43 8.11 1xniJ1 GLY 1593 HA2 -0.60 0.03 0.33 -0.51 4.01 3.26 1xniJ1 GLY 1593 HA3 -1.02 0.08 0.24 -0.51 4.01 2.80 1xniJ1 ASN 1594 H -0.07 0.49 -0.14 -0.55 8.53 8.27 1xniJ1 ASN 1594 HA -0.03 0.03 0.37 -0.75 4.76 4.37 1xniJ1 ASN 1594 HB2 -0.02 0.11 0.11 -0.04 2.88 3.04 1xniJ1 ASN 1594 HB3 -0.00 -0.04 0.03 -0.04 2.79 2.74 1xniJ1 ASN 1594 HD21 0.03 -0.08 -0.10 -0.04 7.03 6.85 1xniJ1 ASN 1594 HD22 0.00 -0.05 -0.04 -0.04 7.74 7.61 1xniJ1 ARG 1595 H -0.07 0.37 -0.31 -0.55 8.46 7.90 1xniJ1 ARG 1595 HA -0.02 0.01 0.39 -0.75 4.34 3.97 1xniJ1 ARG 1595 HB2 -0.05 0.16 0.10 -0.04 1.90 2.06 1xniJ1 ARG 1595 HB3 -0.02 -0.05 0.11 -0.04 1.80 1.80 1xniJ1 ARG 1595 HG2 -0.02 -0.06 0.06 -0.04 1.67 1.61 1xniJ1 ARG 1595 HG3 -0.04 0.23 0.15 -0.04 1.67 1.97 1xniJ1 ARG 1595 HD2 -0.04 0.00 0.08 -0.04 3.22 3.22 1xniJ1 ARG 1595 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 1xniJ1 LEU 1596 H -0.09 0.49 -0.44 -0.55 8.37 7.78 1xniJ1 LEU 1596 HA 0.10 0.09 0.81 -0.75 4.35 4.60 1xniJ1 LEU 1596 HB2 -0.15 0.18 0.05 -0.04 1.64 1.67 1xniJ1 LEU 1596 HB3 -0.00 -0.08 0.04 -0.04 1.64 1.55 1xniJ1 LEU 1596 HG -0.10 0.06 -0.06 -0.04 1.64 1.50 1xniJ1 LEU 1596 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 1xniJ1 LEU 1596 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 1xniJ1 ARG 1597 H -0.04 0.30 -0.12 -0.55 8.46 8.04 1xniJ1 ARG 1597 HA 0.02 0.09 0.22 -0.75 4.34 3.91 1xniJ1 ARG 1597 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.95 1xniJ1 ARG 1597 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 1xniJ1 ARG 1597 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.64 1xniJ1 ARG 1597 HG3 0.08 0.07 -0.01 -0.04 1.67 1.76 1xniJ1 ARG 1597 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 1xniJ1 ARG 1597 HD3 0.07 0.05 0.01 -0.04 3.22 3.31 1xniJ1 GLU 1598 H 0.01 0.20 -0.26 -0.55 8.60 8.01 1xniJ1 GLU 1598 HA -0.00 0.05 0.39 -0.75 4.29 3.98 1xniJ1 GLU 1598 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 1xniJ1 GLU 1598 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 1xniJ1 GLU 1598 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1xniJ1 GLU 1598 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 1xniJ1 GLN 1599 H -0.01 0.11 -0.10 -0.55 8.47 7.92 1xniJ1 GLN 1599 HA -0.18 0.04 0.37 -0.75 4.36 3.82 1xniJ1 GLN 1599 HB2 -0.10 -0.04 0.13 -0.04 2.15 2.10 1xniJ1 GLN 1599 HB3 -0.35 0.04 0.09 -0.04 2.02 1.76 1xniJ1 GLN 1599 HG2 -0.85 0.04 -0.09 -0.04 2.40 1.47 1xniJ1 GLN 1599 HG3 -0.27 -0.03 0.04 -0.04 2.39 2.09 1xniJ1 GLN 1599 HE21 0.12 -0.04 -0.00 -0.04 6.97 7.01 1xniJ1 GLN 1599 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 1xniJ1 TYR 1600 H 0.15 0.61 -0.07 -0.55 8.29 8.44 1xniJ1 TYR 1600 HA -0.02 0.19 0.78 -0.75 4.56 4.76 1xniJ1 TYR 1600 HB2 -0.04 0.03 -0.05 -0.04 3.06 2.96 1xniJ1 TYR 1600 HB3 -0.02 -0.08 -0.08 -0.04 2.98 2.76 1xniJ1 TYR 1600 HD2 -0.02 0.24 -0.02 -0.04 7.15 7.30 1xniJ1 TYR 1600 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.77 1xniJ1 GLY 1601 H 0.01 0.24 -0.56 -0.55 8.43 7.58 1xniJ1 GLY 1601 HA2 0.05 -0.03 0.37 -0.51 4.01 3.88 1xniJ1 GLY 1601 HA3 0.02 -0.04 0.41 -0.51 4.01 3.88 1xniJ1 LEU 1602 H 0.00 0.09 -0.02 -0.55 8.37 7.90 1xniJ1 LEU 1602 HA -0.02 -0.03 0.17 -0.75 4.35 3.72 1xniJ1 LEU 1602 HB2 -0.05 -0.08 -0.03 -0.04 1.64 1.43 1xniJ1 LEU 1602 HB3 -0.01 0.73 0.12 -0.04 1.64 2.43 1xniJ1 LEU 1602 HG -0.08 0.15 0.19 -0.04 1.64 1.87 1xniJ1 LEU 1602 HD13 -0.15 -0.05 0.03 -0.04 0.93 0.72 1xniJ1 LEU 1602 HD23 -0.21 -0.01 -0.04 -0.04 0.89 0.59