============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 7 1.040 -2.233 4.570 31.215 -99.200 -91.000 TRP6 7 1.020 -1.249 6.004 29.614 -99.200 -91.000 PHE 9 1.000 -3.695 -1.543 21.199 -99.200 -91.000 PHE 25 1.000 21.963 -8.233 24.767 -99.200 -91.000 HIS 77 0.900 8.927 18.363 28.300 -99.200 -91.000 TYR 94 0.840 3.545 -8.473 24.118 -99.200 -91.000 TYR 99 0.840 9.687 3.397 14.654 -99.200 -91.000 TYR 108 0.840 19.500 12.642 14.623 -99.200 -91.000 PHE 119 1.000 28.078 25.634 18.699 -99.200 -91.000 TYR 127 0.840 16.090 25.094 24.858 -99.200 -91.000 TYR 135 0.840 7.065 17.336 32.575 -99.200 -91.000 HIS 143 0.900 16.484 8.243 32.308 -99.200 -91.000 PHE 164 1.000 11.292 7.962 31.514 -99.200 -91.000 TRP 186 1.040 26.423 7.685 29.983 -99.200 -91.000 TRP6 186 1.020 27.437 5.753 29.072 -99.200 -91.000 PHE 193 1.000 33.820 6.166 43.654 -99.200 -91.000 TYR 197 0.840 22.025 5.889 42.017 -99.200 -91.000 HIS 199 0.900 15.370 15.719 41.299 -99.200 -91.000 TRP 204 1.040 28.865 12.454 36.619 -99.200 -91.000 TRP6 204 1.020 30.811 13.265 37.708 -99.200 -91.000 PHE 206 1.000 21.911 18.017 29.995 -99.200 -91.000 TRP 211 1.040 33.172 13.919 26.198 -99.200 -91.000 TRP6 211 1.020 33.397 11.846 25.085 -99.200 -91.000 PHE 214 1.000 27.984 20.259 22.086 -99.200 -91.000 TYR 221 0.840 34.747 9.124 32.089 -99.200 -91.000 PHE 230 1.000 34.073 1.152 39.357 -99.200 -91.000 HIS 237 0.900 40.301 11.260 33.584 -99.200 -91.000 TYR 250 0.840 35.984 20.849 28.872 -99.200 -91.000 TRP 257 1.040 30.751 15.579 33.968 -99.200 -91.000 TRP6 257 1.020 32.111 15.851 32.055 -99.200 -91.000 HIS 258 0.900 31.901 21.873 42.173 -99.200 -91.000 PHE 267 1.000 18.774 17.785 34.824 -99.200 -91.000 TYR 286 0.840 31.402 34.112 11.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3clyA1 LEU 1468 HA -0.00 -0.07 0.20 -0.75 4.35 3.72 3clyA1 PRO 1469 HA 0.01 -0.03 0.41 -0.51 4.44 4.32 3clyA1 PRO 1469 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 3clyA1 PRO 1469 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 3clyA1 PRO 1469 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 3clyA1 PRO 1469 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 3clyA1 PRO 1469 HD2 0.00 0.08 0.12 -0.04 3.68 3.84 3clyA1 PRO 1469 HD3 -0.00 0.10 0.15 -0.04 3.65 3.85 3clyA1 GLU 1470 H 0.02 0.04 0.18 -0.55 8.60 8.29 3clyA1 GLU 1470 HA 0.03 0.15 0.62 -0.75 4.29 4.33 3clyA1 GLU 1470 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 3clyA1 GLU 1470 HB3 0.03 -0.05 0.05 -0.04 1.99 1.97 3clyA1 GLU 1470 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 3clyA1 GLU 1470 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 3clyA1 ASP 1471 H 0.06 0.13 -0.05 -0.55 8.40 7.99 3clyA1 ASP 1471 HA 0.07 0.13 0.53 -0.75 4.63 4.60 3clyA1 ASP 1471 HB2 0.09 0.17 -0.26 -0.04 2.71 2.67 3clyA1 ASP 1471 HB3 0.14 -0.01 0.03 -0.04 2.70 2.82 3clyA1 PRO 1472 HA 0.04 0.06 0.41 -0.51 4.44 4.44 3clyA1 PRO 1472 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 3clyA1 PRO 1472 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 3clyA1 PRO 1472 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 3clyA1 PRO 1472 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 3clyA1 PRO 1472 HD2 0.03 0.15 0.09 -0.04 3.68 3.92 3clyA1 PRO 1472 HD3 0.04 0.10 -0.07 -0.04 3.65 3.67 3clyA1 LYS 1473 H 0.01 0.05 -0.29 -0.55 8.42 7.64 3clyA1 LYS 1473 HA -0.16 0.05 0.35 -0.75 4.32 3.81 3clyA1 LYS 1473 HB2 -0.03 -0.03 0.02 -0.04 1.87 1.78 3clyA1 LYS 1473 HB3 -0.45 0.06 -0.01 -0.04 1.79 1.36 3clyA1 LYS 1473 HG2 -0.10 0.02 0.04 -0.04 1.46 1.37 3clyA1 LYS 1473 HG3 -0.02 -0.08 0.03 -0.04 1.46 1.34 3clyA1 LYS 1473 HD2 -0.08 0.04 -0.00 -0.04 1.69 1.61 3clyA1 LYS 1473 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 3clyA1 LYS 1473 HE2 0.08 0.02 -0.01 -0.04 2.99 3.03 3clyA1 LYS 1473 HE3 0.07 -0.04 -0.01 -0.04 2.99 2.96 3clyA1 TRP 1474 H 0.22 0.29 -0.15 -0.55 7.97 7.78 3clyA1 TRP 1474 HA 0.04 0.31 0.96 -0.75 4.62 5.17 3clyA1 TRP 1474 HB2 0.02 0.00 -0.01 -0.04 3.23 3.21 3clyA1 TRP 1474 HB3 0.03 -0.11 0.03 -0.04 3.23 3.13 3clyA1 TRP 1474 HD1 0.01 -0.05 -0.07 -0.04 7.22 7.07 3clyA1 TRP 1474 HE1 -0.00 0.02 -0.06 -0.04 10.20 10.12 3clyA1 TRP 1474 HE3 0.00 -0.02 -0.34 -0.04 7.59 7.19 3clyA1 TRP 1474 HZ2 -0.01 0.05 0.00 -0.04 7.44 7.45 3clyA1 TRP 1474 HZ3 -0.01 0.27 -0.22 -0.04 7.13 7.12 3clyA1 TRP 1474 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 3clyA1 GLU 1475 H 0.15 0.17 -0.07 -0.55 8.60 8.30 3clyA1 GLU 1475 HA 0.17 0.19 0.58 -0.75 4.29 4.48 3clyA1 GLU 1475 HB2 0.09 -0.12 -0.02 -0.04 2.09 2.00 3clyA1 GLU 1475 HB3 0.07 0.06 0.08 -0.04 1.99 2.15 3clyA1 GLU 1475 HG2 0.04 -0.08 -0.03 -0.04 2.34 2.23 3clyA1 GLU 1475 HG3 0.05 0.06 -0.15 -0.04 2.34 2.26 3clyA1 PHE 1476 H 0.23 0.42 0.30 -0.55 8.34 8.73 3clyA1 PHE 1476 HA 0.05 0.27 0.88 -0.75 4.62 5.06 3clyA1 PHE 1476 HB2 0.09 0.07 -0.14 -0.04 3.15 3.13 3clyA1 PHE 1476 HB3 0.09 -0.11 -0.16 -0.04 3.06 2.83 3clyA1 PHE 1476 HD2 0.05 -0.00 -0.25 -0.04 7.28 7.04 3clyA1 PHE 1476 HE2 0.03 -0.00 -0.46 -0.04 7.38 6.90 3clyA1 PHE 1476 HZ 0.02 0.03 -0.26 -0.04 7.32 7.07 3clyA1 PRO 1477 HA -0.17 -0.01 0.47 -0.51 4.44 4.22 3clyA1 PRO 1477 HB2 -0.48 0.00 0.09 -0.04 2.28 1.84 3clyA1 PRO 1477 HB3 -0.21 -0.01 0.06 -0.04 2.02 1.81 3clyA1 PRO 1477 HG2 -0.25 0.09 0.04 -0.04 2.03 1.88 3clyA1 PRO 1477 HG3 -0.17 0.02 0.01 -0.04 2.03 1.84 3clyA1 PRO 1477 HD2 -1.12 0.16 0.11 -0.04 3.68 2.79 3clyA1 PRO 1477 HD3 -0.20 0.27 0.14 -0.04 3.65 3.82 3clyA1 ARG 1478 H -0.05 0.17 0.23 -0.55 8.46 8.26 3clyA1 ARG 1478 HA 0.12 0.10 0.37 -0.75 4.34 4.18 3clyA1 ARG 1478 HB2 0.02 -0.07 0.15 -0.04 1.90 1.96 3clyA1 ARG 1478 HB3 0.09 0.04 0.04 -0.04 1.80 1.94 3clyA1 ARG 1478 HG2 0.13 0.02 0.05 -0.04 1.67 1.82 3clyA1 ARG 1478 HG3 0.04 -0.02 0.15 -0.04 1.67 1.80 3clyA1 ARG 1478 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 3clyA1 ARG 1478 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 3clyA1 ASP 1479 H -0.05 0.04 -0.13 -0.55 8.40 7.71 3clyA1 ASP 1479 HA 0.00 0.08 0.35 -0.75 4.63 4.31 3clyA1 LYS 1480 H -0.16 0.31 -0.63 -0.55 8.42 7.38 3clyA1 LYS 1480 HA 0.02 0.10 0.70 -0.75 4.32 4.38 3clyA1 LEU 1481 H 0.09 0.75 -0.24 -0.55 8.37 8.42 3clyA1 LEU 1481 HA 0.20 0.24 1.06 -0.75 4.35 5.09 3clyA1 LEU 1481 HB2 0.53 -0.01 -0.15 -0.04 1.64 1.97 3clyA1 LEU 1481 HB3 0.20 0.08 0.13 -0.04 1.64 2.01 3clyA1 LEU 1481 HG 0.02 -0.07 -0.38 -0.04 1.64 1.17 3clyA1 LEU 1481 HD13 0.01 0.02 -0.27 -0.04 0.93 0.65 3clyA1 LEU 1481 HD23 0.11 -0.02 -0.19 -0.04 0.89 0.75 3clyA1 THR 1482 H 0.04 0.52 0.19 -0.55 8.28 8.49 3clyA1 THR 1482 HA 0.01 0.15 0.94 -0.75 4.39 4.75 3clyA1 THR 1482 HB 0.00 -0.10 0.16 -0.04 4.32 4.35 3clyA1 THR 1482 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 3clyA1 LEU 1483 H -0.03 0.14 0.06 -0.55 8.37 8.00 3clyA1 LEU 1483 HA -0.08 0.05 0.45 -0.75 4.35 4.02 3clyA1 LEU 1483 HB2 -0.05 -0.04 0.09 -0.04 1.64 1.60 3clyA1 LEU 1483 HB3 -0.07 0.12 -0.02 -0.04 1.64 1.62 3clyA1 LEU 1483 HG -0.23 0.02 -0.07 -0.04 1.64 1.32 3clyA1 LEU 1483 HD13 -0.25 -0.01 -0.15 -0.04 0.93 0.48 3clyA1 LEU 1483 HD23 -0.20 0.00 -0.06 -0.04 0.89 0.60 3clyA1 GLY 1484 H -0.06 0.52 0.23 -0.55 8.43 8.58 3clyA1 GLY 1484 HA2 -0.03 0.17 0.86 -0.51 4.01 4.49 3clyA1 GLY 1484 HA3 -0.05 -0.10 0.27 -0.51 4.01 3.63 3clyA1 LYS 1485 H -0.04 0.05 0.13 -0.55 8.42 8.01 3clyA1 LYS 1485 HA -0.01 0.13 0.48 -0.75 4.32 4.17 3clyA1 LYS 1485 HB2 -0.00 0.09 0.13 -0.04 1.87 2.05 3clyA1 LYS 1485 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.83 3clyA1 LYS 1485 HG2 -0.04 -0.11 0.11 -0.04 1.46 1.38 3clyA1 LYS 1485 HG3 -0.01 0.08 -0.13 -0.04 1.46 1.35 3clyA1 LYS 1485 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 3clyA1 LYS 1485 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3clyA1 LYS 1485 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.88 3clyA1 LYS 1485 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.95 3clyA1 PRO 1486 HA 0.01 0.21 0.63 -0.51 4.44 4.78 3clyA1 PRO 1486 HB2 0.00 -0.00 0.00 -0.04 2.28 2.24 3clyA1 PRO 1486 HB3 0.01 -0.05 0.14 -0.04 2.02 2.08 3clyA1 PRO 1486 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 3clyA1 PRO 1486 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 3clyA1 PRO 1486 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3clyA1 PRO 1486 HD3 -0.00 0.13 0.25 -0.04 3.65 3.99 3clyA1 LEU 1487 H 0.02 0.60 0.35 -0.55 8.37 8.80 3clyA1 LEU 1487 HA 0.03 0.16 0.93 -0.75 4.35 4.72 3clyA1 LEU 1487 HB2 0.04 -0.01 -0.09 -0.04 1.64 1.54 3clyA1 LEU 1487 HB3 0.06 -0.08 -0.03 -0.04 1.64 1.56 3clyA1 LEU 1487 HG 0.04 0.02 -0.28 -0.04 1.64 1.38 3clyA1 LEU 1487 HD13 0.15 -0.00 -0.26 -0.04 0.93 0.77 3clyA1 LEU 1487 HD23 0.12 0.04 -0.09 -0.04 0.89 0.92 3clyA1 GLY 1488 H 0.02 0.12 0.07 -0.55 8.43 8.10 3clyA1 GLY 1488 HA2 -0.01 -0.06 0.44 -0.51 4.01 3.87 3clyA1 GLY 1488 HA3 -0.01 0.12 0.59 -0.51 4.01 4.20 3clyA1 GLU 1489 H -0.01 0.10 0.15 -0.55 8.60 8.29 3clyA1 GLU 1489 HA -0.03 0.14 0.36 -0.75 4.29 4.00 3clyA1 GLU 1489 HB2 -0.02 -0.08 0.14 -0.04 2.09 2.09 3clyA1 GLU 1489 HB3 -0.02 0.08 0.04 -0.04 1.99 2.05 3clyA1 GLU 1489 HG2 -0.01 0.06 0.06 -0.04 2.34 2.41 3clyA1 GLU 1489 HG3 -0.00 -0.11 0.14 -0.04 2.34 2.33 3clyA1 GLY 1490 H -0.05 -0.03 -0.09 -0.55 8.43 7.72 3clyA1 GLY 1490 HA2 -0.14 0.16 0.50 -0.51 4.01 4.02 3clyA1 GLY 1490 HA3 -0.08 -0.05 0.29 -0.51 4.01 3.66 3clyA1 ALA 1491 H -0.10 0.25 -0.58 -0.55 8.40 7.43 3clyA1 ALA 1491 HA -0.07 0.06 0.59 -0.75 4.34 4.16 3clyA1 ALA 1491 HB3 -0.01 0.02 0.19 -0.04 1.41 1.57 3clyA1 PHE 1492 H 0.19 0.04 0.17 -0.55 8.34 8.18 3clyA1 PHE 1492 HA 0.01 0.33 0.90 -0.75 4.62 5.10 3clyA1 PHE 1492 HB2 0.01 -0.08 0.11 -0.04 3.15 3.16 3clyA1 PHE 1492 HB3 0.01 0.02 0.20 -0.04 3.06 3.25 3clyA1 PHE 1492 HD2 0.01 -0.04 0.03 -0.04 7.28 7.24 3clyA1 PHE 1492 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 3clyA1 PHE 1492 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 3clyA1 GLY 1493 H 0.05 0.11 -0.10 -0.55 8.43 7.95 3clyA1 GLY 1493 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 3clyA1 GLY 1493 HA3 0.06 0.22 0.67 -0.51 4.01 4.45 3clyA1 GLN 1494 H 0.09 -0.02 -0.09 -0.55 8.47 7.91 3clyA1 GLN 1494 HA 0.05 0.24 0.61 -0.75 4.36 4.50 3clyA1 GLN 1494 HB2 0.06 0.25 -0.02 -0.04 2.15 2.40 3clyA1 GLN 1494 HB3 0.07 -0.06 -0.06 -0.04 2.02 1.92 3clyA1 GLN 1494 HG2 0.05 0.01 -0.17 -0.04 2.40 2.26 3clyA1 GLN 1494 HG3 0.05 0.00 0.01 -0.04 2.39 2.42 3clyA1 GLN 1494 HE21 0.13 -0.09 0.06 -0.04 6.97 7.03 3clyA1 GLN 1494 HE22 0.07 0.06 -0.02 -0.04 7.69 7.76 3clyA1 VAL 1495 H 0.04 0.03 -0.21 -0.55 8.24 7.55 3clyA1 VAL 1495 HA 0.02 0.38 1.06 -0.75 4.13 4.83 3clyA1 VAL 1495 HB 0.03 -0.02 0.15 -0.04 2.12 2.24 3clyA1 VAL 1495 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 3clyA1 VAL 1495 HG23 0.03 -0.03 -0.09 -0.04 0.95 0.83 3clyA1 VAL 1496 H -0.01 0.69 0.29 -0.55 8.24 8.67 3clyA1 VAL 1496 HA 0.00 0.13 1.05 -0.75 4.13 4.56 3clyA1 VAL 1496 HB -0.04 0.16 -0.13 -0.04 2.12 2.07 3clyA1 VAL 1496 HG13 -0.01 -0.05 -0.35 -0.04 0.97 0.52 3clyA1 VAL 1496 HG23 -0.08 -0.00 -0.12 -0.04 0.95 0.71 3clyA1 MET 1497 H -0.03 0.67 0.17 -0.55 8.47 8.73 3clyA1 MET 1497 HA -0.08 0.20 0.69 -0.75 4.52 4.57 3clyA1 MET 1497 HB2 -0.08 0.02 0.08 -0.04 2.15 2.13 3clyA1 MET 1497 HB3 -0.10 -0.12 0.08 -0.04 2.03 1.85 3clyA1 MET 1497 HG2 -0.26 -0.02 0.04 -0.04 2.63 2.35 3clyA1 MET 1497 HG3 -0.60 0.05 0.08 -0.04 2.56 2.05 3clyA1 MET 1497 HE3 -0.11 -0.02 -0.02 -0.04 2.10 1.90 3clyA1 ALA 1498 H -0.14 0.43 0.32 -0.55 8.40 8.46 3clyA1 ALA 1498 HA -0.07 0.16 0.47 -0.75 4.34 4.14 3clyA1 ALA 1498 HB3 -0.08 0.01 -0.32 -0.04 1.41 0.99 3clyA1 GLU 1499 H -0.04 0.61 0.23 -0.55 8.60 8.85 3clyA1 GLU 1499 HA -0.04 0.21 0.84 -0.75 4.29 4.53 3clyA1 GLU 1499 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 3clyA1 GLU 1499 HB3 -0.01 -0.02 -0.08 -0.04 1.99 1.84 3clyA1 GLU 1499 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.11 3clyA1 GLU 1499 HG3 -0.03 0.01 -0.06 -0.04 2.34 2.23 3clyA1 ALA 1500 H -0.02 0.76 0.30 -0.55 8.40 8.90 3clyA1 ALA 1500 HA 0.15 0.42 1.08 -0.75 4.34 5.24 3clyA1 ALA 1500 HB3 -0.25 -0.01 -0.05 -0.04 1.41 1.06 3clyA1 VAL 1501 H 0.20 0.81 0.26 -0.55 8.24 8.96 3clyA1 VAL 1501 HA 0.08 0.08 0.63 -0.75 4.13 4.17 3clyA1 VAL 1501 HB 0.08 0.00 0.18 -0.04 2.12 2.34 3clyA1 VAL 1501 HG13 0.04 0.05 -0.22 -0.04 0.97 0.80 3clyA1 VAL 1501 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.86 3clyA1 GLY 1502 H 0.08 0.47 0.14 -0.55 8.43 8.58 3clyA1 GLY 1502 HA2 0.07 0.23 0.37 -0.51 4.01 4.18 3clyA1 GLY 1502 HA3 0.11 0.10 0.59 -0.51 4.01 4.31 3clyA1 ILE 1503 H 0.13 0.17 -0.39 -0.55 8.25 7.60 3clyA1 ILE 1503 HA 0.15 0.10 0.21 -0.75 4.18 3.89 3clyA1 ILE 1503 HB -0.32 -0.02 -0.10 -0.04 1.89 1.41 3clyA1 ILE 1503 HG12 -0.21 -0.09 -0.16 -0.04 1.49 0.99 3clyA1 ILE 1503 HG13 -0.09 0.01 -0.13 -0.04 1.21 0.96 3clyA1 ILE 1503 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 3clyA1 ILE 1503 HD13 -0.52 0.03 -0.18 -0.04 0.88 0.18 3clyA1 ASP 1504 H 0.03 0.10 -0.36 -0.55 8.40 7.63 3clyA1 ASP 1504 HA 0.01 0.09 0.63 -0.75 4.63 4.61 3clyA1 ASP 1504 HB2 0.01 0.01 0.02 -0.04 2.71 2.70 3clyA1 ASP 1504 HB3 0.01 0.06 0.13 -0.04 2.70 2.86 3clyA1 LYS 1505 H 0.00 0.23 0.08 -0.55 8.42 8.18 3clyA1 LYS 1505 HA 0.02 0.15 0.21 -0.75 4.32 3.94 3clyA1 ASP 1506 H -0.00 -0.03 -0.34 -0.55 8.40 7.48 3clyA1 ASP 1506 HA -0.00 0.03 0.36 -0.75 4.63 4.26 3clyA1 LYS 1507 H 0.01 0.02 -0.08 -0.55 8.42 7.81 3clyA1 LYS 1507 HA 0.01 0.07 0.63 -0.75 4.32 4.28 3clyA1 PRO 1508 HA 0.03 0.20 0.47 -0.51 4.44 4.63 3clyA1 PRO 1508 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 3clyA1 PRO 1508 HB3 0.01 0.12 0.11 -0.04 2.02 2.22 3clyA1 PRO 1508 HG2 0.01 -0.22 0.19 -0.04 2.03 1.96 3clyA1 PRO 1508 HG3 0.00 0.04 0.14 -0.04 2.03 2.17 3clyA1 PRO 1508 HD2 0.01 -0.07 0.34 -0.04 3.68 3.91 3clyA1 PRO 1508 HD3 0.01 0.60 0.45 -0.04 3.65 4.66 3clyA1 LYS 1509 H 0.01 0.08 0.03 -0.55 8.42 8.00 3clyA1 LYS 1509 HA 0.02 0.22 0.67 -0.75 4.32 4.48 3clyA1 GLU 1510 H 0.02 0.01 -0.35 -0.55 8.60 7.73 3clyA1 GLU 1510 HA 0.01 0.02 0.46 -0.75 4.29 4.03 3clyA1 ALA 1511 H 0.01 0.10 0.20 -0.55 8.40 8.16 3clyA1 ALA 1511 HA 0.03 0.16 0.51 -0.75 4.34 4.29 3clyA1 ALA 1511 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.36 3clyA1 VAL 1512 H 0.01 0.57 0.21 -0.55 8.24 8.48 3clyA1 VAL 1512 HA -0.01 0.16 1.03 -0.75 4.13 4.55 3clyA1 VAL 1512 HB -0.03 0.01 0.09 -0.04 2.12 2.16 3clyA1 VAL 1512 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 3clyA1 VAL 1512 HG23 0.00 0.02 -0.15 -0.04 0.95 0.78 3clyA1 THR 1513 H -0.02 0.13 0.17 -0.55 8.28 8.01 3clyA1 THR 1513 HA -0.10 0.24 0.75 -0.75 4.39 4.53 3clyA1 THR 1513 HB -0.07 -0.05 0.19 -0.04 4.32 4.34 3clyA1 THR 1513 HG23 -0.43 0.00 -0.03 -0.04 1.22 0.72 3clyA1 VAL 1514 H -0.10 0.87 0.46 -0.55 8.24 8.92 3clyA1 VAL 1514 HA 0.05 0.04 0.90 -0.75 4.13 4.37 3clyA1 VAL 1514 HB -0.03 0.10 0.07 -0.04 2.12 2.22 3clyA1 VAL 1514 HG13 -0.06 -0.01 -0.35 -0.04 0.97 0.51 3clyA1 VAL 1514 HG23 -0.09 0.02 -0.32 -0.04 0.95 0.52 3clyA1 ALA 1515 H 0.04 0.73 0.24 -0.55 8.40 8.86 3clyA1 ALA 1515 HA 0.04 0.28 0.94 -0.75 4.34 4.84 3clyA1 ALA 1515 HB3 0.11 -0.03 -0.09 -0.04 1.41 1.37 3clyA1 VAL 1516 H -0.02 0.79 0.28 -0.55 8.24 8.74 3clyA1 VAL 1516 HA -0.01 0.33 1.07 -0.75 4.13 4.76 3clyA1 VAL 1516 HB -0.14 -0.01 -0.05 -0.04 2.12 1.88 3clyA1 VAL 1516 HG13 -0.19 -0.01 -0.30 -0.04 0.97 0.43 3clyA1 VAL 1516 HG23 -0.09 -0.01 -0.39 -0.04 0.95 0.41 3clyA1 LYS 1517 H 0.03 0.59 0.34 -0.55 8.42 8.83 3clyA1 LYS 1517 HA 0.03 0.27 1.14 -0.75 4.32 5.01 3clyA1 LYS 1517 HB2 0.03 -0.06 0.03 -0.04 1.87 1.82 3clyA1 LYS 1517 HB3 0.03 -0.01 0.16 -0.04 1.79 1.93 3clyA1 LYS 1517 HG2 0.04 0.06 -0.19 -0.04 1.46 1.33 3clyA1 LYS 1517 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 3clyA1 LYS 1517 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.62 3clyA1 LYS 1517 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 3clyA1 LYS 1517 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 3clyA1 LYS 1517 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 3clyA1 MET 1518 H 0.06 0.63 0.36 -0.55 8.47 8.98 3clyA1 MET 1518 HA 0.14 0.25 0.88 -0.75 4.52 5.03 3clyA1 MET 1518 HB2 0.24 -0.06 0.15 -0.04 2.15 2.43 3clyA1 MET 1518 HB3 0.35 -0.00 -0.13 -0.04 2.03 2.21 3clyA1 MET 1518 HG2 0.07 0.14 0.01 -0.04 2.63 2.82 3clyA1 MET 1518 HG3 0.10 0.07 -0.20 -0.04 2.56 2.49 3clyA1 MET 1518 HE3 -0.15 0.00 -0.16 -0.04 2.10 1.75 3clyA1 LEU 1519 H 0.07 0.17 0.19 -0.55 8.37 8.24 3clyA1 LEU 1519 HA 0.03 0.03 0.56 -0.75 4.35 4.21 3clyA1 LEU 1519 HB2 0.02 0.01 0.14 -0.04 1.64 1.76 3clyA1 LEU 1519 HB3 0.01 0.00 0.07 -0.04 1.64 1.68 3clyA1 LEU 1519 HG 0.01 0.04 0.06 -0.04 1.64 1.72 3clyA1 LEU 1519 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.92 3clyA1 LEU 1519 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.69 3clyA1 LYS 1520 H 0.01 0.04 0.13 -0.55 8.42 8.05 3clyA1 LYS 1520 HA 0.04 0.13 0.43 -0.75 4.32 4.16 3clyA1 LYS 1520 HB2 -0.00 0.07 0.01 -0.04 1.87 1.90 3clyA1 LYS 1520 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 3clyA1 LYS 1520 HG2 -0.02 -0.13 -0.05 -0.04 1.46 1.23 3clyA1 LYS 1520 HG3 -0.02 0.05 -0.65 -0.04 1.46 0.79 3clyA1 LYS 1520 HD2 -0.09 0.07 -0.09 -0.04 1.69 1.54 3clyA1 LYS 1520 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.50 3clyA1 LYS 1520 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.82 3clyA1 LYS 1520 HE3 -0.04 -0.13 -0.05 -0.04 2.99 2.73 3clyA1 ASP 1521 H 0.03 0.17 0.09 -0.55 8.40 8.14 3clyA1 ASP 1521 HA 0.02 0.02 0.43 -0.75 4.63 4.34 3clyA1 ASP 1521 HB2 0.03 0.05 0.14 -0.04 2.71 2.88 3clyA1 ASP 1521 HB3 0.02 0.01 0.20 -0.04 2.70 2.88 3clyA1 ASP 1522 H 0.00 0.07 0.31 -0.55 8.40 8.23 3clyA1 ASP 1522 HA -0.00 0.01 0.30 -0.75 4.63 4.18 3clyA1 ALA 1523 H -0.00 0.05 0.20 -0.55 8.40 8.10 3clyA1 ALA 1523 HA -0.01 -0.00 0.54 -0.75 4.34 4.11 3clyA1 ALA 1523 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 3clyA1 THR 1524 H -0.01 0.02 0.19 -0.55 8.28 7.93 3clyA1 THR 1524 HA -0.01 0.24 0.56 -0.75 4.39 4.43 3clyA1 THR 1524 HB -0.01 -0.12 0.26 -0.04 4.32 4.41 3clyA1 THR 1524 HG23 -0.02 0.06 0.08 -0.04 1.22 1.31 3clyA1 GLU 1525 H -0.01 0.16 0.20 -0.55 8.60 8.41 3clyA1 GLU 1525 HA -0.01 0.20 0.58 -0.75 4.29 4.31 3clyA1 LYS 1526 H -0.01 0.08 0.07 -0.55 8.42 8.01 3clyA1 LYS 1526 HA -0.01 0.16 0.47 -0.75 4.32 4.18 3clyA1 LYS 1526 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 3clyA1 LYS 1526 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.77 3clyA1 LYS 1526 HG2 -0.02 0.01 -0.12 -0.04 1.46 1.30 3clyA1 LYS 1526 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 3clyA1 LYS 1526 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3clyA1 LYS 1526 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 3clyA1 LYS 1526 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3clyA1 LYS 1526 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3clyA1 ASP 1527 H -0.01 -0.01 -0.33 -0.55 8.40 7.49 3clyA1 ASP 1527 HA -0.01 0.11 0.34 -0.75 4.63 4.31 3clyA1 LEU 1528 H -0.01 0.31 -0.34 -0.55 8.37 7.78 3clyA1 LEU 1528 HA -0.01 0.03 0.43 -0.75 4.35 4.04 3clyA1 LEU 1528 HB2 -0.01 0.03 0.12 -0.04 1.64 1.73 3clyA1 LEU 1528 HB3 -0.01 0.16 0.15 -0.04 1.64 1.90 3clyA1 LEU 1528 HG -0.01 -0.01 -0.17 -0.04 1.64 1.40 3clyA1 LEU 1528 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.93 3clyA1 LEU 1528 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88 3clyA1 SER 1529 H -0.01 0.30 -0.18 -0.55 8.46 8.02 3clyA1 SER 1529 HA -0.01 0.01 0.40 -0.75 4.49 4.14 3clyA1 SER 1529 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 3clyA1 SER 1529 HB3 -0.01 0.08 0.23 -0.04 3.93 4.18 3clyA1 ASP 1530 H -0.01 0.48 -0.33 -0.55 8.40 7.99 3clyA1 ASP 1530 HA -0.02 0.09 0.59 -0.75 4.63 4.54 3clyA1 ASP 1530 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 3clyA1 ASP 1530 HB3 -0.02 0.05 0.09 -0.04 2.70 2.78 3clyA1 LEU 1531 H -0.01 0.41 -0.08 -0.55 8.37 8.15 3clyA1 LEU 1531 HA -0.01 0.04 0.53 -0.75 4.35 4.16 3clyA1 LEU 1531 HB2 0.00 -0.01 0.05 -0.04 1.64 1.63 3clyA1 LEU 1531 HB3 -0.00 0.09 0.13 -0.04 1.64 1.82 3clyA1 LEU 1531 HG 0.00 -0.00 -0.24 -0.04 1.64 1.36 3clyA1 LEU 1531 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3clyA1 LEU 1531 HD23 0.03 0.02 -0.16 -0.04 0.89 0.74 3clyA1 VAL 1532 H -0.02 0.54 -0.09 -0.55 8.24 8.12 3clyA1 VAL 1532 HA -0.03 0.04 0.39 -0.75 4.13 3.78 3clyA1 VAL 1532 HB -0.02 0.10 0.13 -0.04 2.12 2.28 3clyA1 VAL 1532 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.79 3clyA1 VAL 1532 HG23 -0.02 0.08 0.01 -0.04 0.95 0.99 3clyA1 SER 1533 H -0.03 0.44 -0.17 -0.55 8.46 8.16 3clyA1 SER 1533 HA -0.04 -0.02 0.35 -0.75 4.49 4.03 3clyA1 SER 1533 HB2 -0.03 -0.00 0.13 -0.04 3.95 4.01 3clyA1 SER 1533 HB3 -0.03 0.12 0.15 -0.04 3.93 4.14 3clyA1 GLU 1534 H -0.03 0.36 -0.41 -0.55 8.60 7.98 3clyA1 GLU 1534 HA 0.00 0.18 0.31 -0.75 4.29 4.03 3clyA1 GLU 1534 HB2 -0.01 0.17 0.07 -0.04 2.09 2.28 3clyA1 GLU 1534 HB3 -0.01 0.13 0.06 -0.04 1.99 2.13 3clyA1 GLU 1534 HG2 0.04 -0.02 -0.22 -0.04 2.34 2.10 3clyA1 GLU 1534 HG3 0.07 -0.16 -0.59 -0.04 2.34 1.62 3clyA1 MET 1535 H -0.06 0.49 -0.26 -0.55 8.47 8.09 3clyA1 MET 1535 HA -0.15 -0.02 0.39 -0.75 4.52 3.98 3clyA1 MET 1535 HB2 -0.07 -0.01 0.07 -0.04 2.15 2.09 3clyA1 MET 1535 HB3 -0.08 0.17 0.18 -0.04 2.03 2.26 3clyA1 MET 1535 HG2 -0.21 -0.00 -0.32 -0.04 2.63 2.06 3clyA1 MET 1535 HG3 -0.21 -0.04 -0.06 -0.04 2.56 2.21 3clyA1 MET 1535 HE3 -0.04 0.00 -0.07 -0.04 2.10 1.95 3clyA1 GLU 1536 H -0.09 0.73 -0.02 -0.55 8.60 8.68 3clyA1 GLU 1536 HA -0.15 -0.01 0.37 -0.75 4.29 3.74 3clyA1 GLU 1536 HB2 -0.06 0.08 0.09 -0.04 2.09 2.15 3clyA1 GLU 1536 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.83 3clyA1 GLU 1536 HG2 -0.06 0.15 -0.03 -0.04 2.34 2.36 3clyA1 GLU 1536 HG3 -0.04 -0.04 -0.06 -0.04 2.34 2.15 3clyA1 MET 1537 H -0.10 0.70 -0.26 -0.55 8.47 8.26 3clyA1 MET 1537 HA -0.09 -0.02 0.37 -0.75 4.52 4.02 3clyA1 MET 1537 HB2 -0.04 0.07 0.03 -0.04 2.15 2.17 3clyA1 MET 1537 HB3 -0.09 0.13 0.13 -0.04 2.03 2.16 3clyA1 MET 1537 HG2 0.08 -0.02 -0.11 -0.04 2.63 2.54 3clyA1 MET 1537 HG3 -0.23 -0.02 -0.29 -0.04 2.56 1.98 3clyA1 MET 1537 HE3 -0.01 0.01 -0.28 -0.04 2.10 1.77 3clyA1 MET 1538 H -0.25 0.48 -0.17 -0.55 8.47 7.98 3clyA1 MET 1538 HA -0.47 0.01 0.36 -0.75 4.52 3.66 3clyA1 MET 1538 HB2 -0.32 0.13 0.13 -0.04 2.15 2.05 3clyA1 MET 1538 HB3 -0.33 -0.07 0.01 -0.04 2.03 1.59 3clyA1 MET 1538 HG2 -0.64 -0.05 -0.02 -0.04 2.63 1.88 3clyA1 MET 1538 HG3 -0.26 0.33 0.10 -0.04 2.56 2.69 3clyA1 MET 1538 HE3 -0.04 -0.01 -0.17 -0.04 2.10 1.84 3clyA1 LYS 1539 H -0.32 0.48 -0.25 -0.55 8.42 7.78 3clyA1 LYS 1539 HA -0.53 -0.01 0.34 -0.75 4.32 3.36 3clyA1 LYS 1539 HB2 -0.22 0.14 0.16 -0.04 1.87 1.91 3clyA1 LYS 1539 HB3 -0.14 -0.06 -0.07 -0.04 1.79 1.48 3clyA1 LYS 1539 HG2 -1.57 -0.04 -0.04 -0.04 1.46 -0.23 3clyA1 LYS 1539 HG3 -0.62 0.15 -0.08 -0.04 1.46 0.87 3clyA1 LYS 1539 HD2 -0.18 -0.01 -0.08 -0.04 1.69 1.38 3clyA1 LYS 1539 HD3 -0.12 -0.04 -0.06 -0.04 1.68 1.42 3clyA1 LYS 1539 HE2 -0.34 -0.03 -0.10 -0.04 2.99 2.48 3clyA1 LYS 1539 HE3 -0.27 -0.00 -0.17 -0.04 2.99 2.50 3clyA1 MET 1540 H -0.12 0.47 -0.21 -0.55 8.47 8.05 3clyA1 MET 1540 HA 0.01 0.05 0.55 -0.75 4.52 4.38 3clyA1 MET 1540 HB2 -0.03 -0.06 0.07 -0.04 2.15 2.09 3clyA1 MET 1540 HB3 -0.06 0.10 0.15 -0.04 2.03 2.18 3clyA1 MET 1540 HG2 -0.02 0.06 -0.36 -0.04 2.63 2.27 3clyA1 MET 1540 HG3 -0.00 -0.06 0.00 -0.04 2.56 2.46 3clyA1 MET 1540 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.98 3clyA1 ILE 1541 H -0.10 0.48 -0.02 -0.55 8.25 8.06 3clyA1 ILE 1541 HA -0.02 0.02 0.36 -0.75 4.18 3.78 3clyA1 ILE 1541 HB 0.03 -0.06 0.03 -0.04 1.89 1.85 3clyA1 ILE 1541 HG12 -0.20 0.14 0.10 -0.04 1.49 1.48 3clyA1 ILE 1541 HG13 -0.03 0.23 -0.16 -0.04 1.21 1.21 3clyA1 ILE 1541 HG23 -0.08 0.03 0.00 -0.04 0.93 0.85 3clyA1 ILE 1541 HD13 -0.36 -0.06 -0.09 -0.04 0.88 0.33 3clyA1 GLY 1542 H 0.03 0.19 -0.41 -0.55 8.43 7.69 3clyA1 GLY 1542 HA2 0.12 -0.01 0.30 -0.51 4.01 3.91 3clyA1 GLY 1542 HA3 0.17 0.11 0.50 -0.51 4.01 4.27 3clyA1 LYS 1543 H 0.08 0.06 0.13 -0.55 8.42 8.13 3clyA1 LYS 1543 HA 0.01 0.15 0.53 -0.75 4.32 4.27 3clyA1 HIS 1544 H -0.04 0.36 0.17 -0.55 8.41 8.36 3clyA1 HIS 1544 HA -0.33 0.09 0.60 -0.75 4.63 4.23 3clyA1 HIS 1544 HB2 -1.21 0.22 -0.21 -0.04 3.26 2.02 3clyA1 HIS 1544 HB3 -0.28 -0.01 -0.03 -0.04 3.20 2.84 3clyA1 HIS 1544 HD2 -0.64 0.09 0.04 -0.04 6.97 6.42 3clyA1 HIS 1544 HE1 -0.10 0.03 -0.15 -0.04 7.75 7.48 3clyA1 LYS 1545 H -0.72 0.17 0.11 -0.55 8.42 7.43 3clyA1 LYS 1545 HA -0.13 0.08 0.36 -0.75 4.32 3.87 3clyA1 LYS 1545 HB2 -0.23 0.01 0.12 -0.04 1.87 1.73 3clyA1 LYS 1545 HB3 -0.32 -0.02 0.08 -0.04 1.79 1.49 3clyA1 LYS 1545 HG2 -0.08 0.04 -0.17 -0.04 1.46 1.21 3clyA1 LYS 1545 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.39 3clyA1 LYS 1545 HD2 -0.08 0.00 0.01 -0.04 1.69 1.57 3clyA1 LYS 1545 HD3 -0.08 -0.00 -0.02 -0.04 1.68 1.54 3clyA1 LYS 1545 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 3clyA1 LYS 1545 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3clyA1 ASN 1546 H 0.37 0.01 -0.35 -0.55 8.53 8.01 3clyA1 ASN 1546 HA 0.03 0.48 1.04 -0.75 4.76 5.56 3clyA1 ASN 1546 HB2 0.19 -0.09 0.10 -0.04 2.88 3.04 3clyA1 ASN 1546 HB3 0.04 -0.03 0.18 -0.04 2.79 2.93 3clyA1 ASN 1546 HD21 -0.01 -0.10 -0.02 -0.04 7.03 6.86 3clyA1 ASN 1546 HD22 -0.01 0.53 0.10 -0.04 7.74 8.32 3clyA1 ILE 1547 H 0.08 0.60 -0.27 -0.55 8.25 8.11 3clyA1 ILE 1547 HA 0.13 0.02 0.91 -0.75 4.18 4.49 3clyA1 ILE 1547 HB 0.09 0.00 0.06 -0.04 1.89 2.00 3clyA1 ILE 1547 HG12 0.17 -0.00 -0.04 -0.04 1.49 1.57 3clyA1 ILE 1547 HG13 0.07 -0.20 -0.39 -0.04 1.21 0.65 3clyA1 ILE 1547 HG23 0.19 0.08 -0.10 -0.04 0.93 1.06 3clyA1 ILE 1547 HD13 0.21 0.04 -0.09 -0.04 0.88 1.00 3clyA1 ILE 1548 H 0.13 0.60 0.08 -0.55 8.25 8.51 3clyA1 ILE 1548 HA 0.03 -0.02 0.31 -0.75 4.18 3.73 3clyA1 ILE 1548 HB 0.06 0.01 -0.11 -0.04 1.89 1.81 3clyA1 ILE 1548 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 3clyA1 ILE 1548 HG13 0.02 0.01 -0.03 -0.04 1.21 1.17 3clyA1 ILE 1548 HG23 0.14 0.00 -0.09 -0.04 0.93 0.94 3clyA1 ILE 1548 HD13 -0.01 0.02 -0.16 -0.04 0.88 0.68 3clyA1 ASN 1549 H 0.02 0.03 0.16 -0.55 8.53 8.19 3clyA1 ASN 1549 HA 0.01 0.24 0.80 -0.75 4.76 5.05 3clyA1 ASN 1549 HB2 0.03 -0.12 0.10 -0.04 2.88 2.85 3clyA1 ASN 1549 HB3 0.06 0.15 -0.10 -0.04 2.79 2.86 3clyA1 ASN 1549 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 3clyA1 ASN 1549 HD22 0.01 -0.08 0.01 -0.04 7.74 7.63 3clyA1 LEU 1550 H -0.03 0.22 0.14 -0.55 8.37 8.15 3clyA1 LEU 1550 HA -0.06 0.09 0.67 -0.75 4.35 4.29 3clyA1 LEU 1550 HB2 -0.28 -0.02 0.02 -0.04 1.64 1.31 3clyA1 LEU 1550 HB3 -0.40 0.04 0.05 -0.04 1.64 1.29 3clyA1 LEU 1550 HG -0.44 0.01 -0.28 -0.04 1.64 0.90 3clyA1 LEU 1550 HD13 -0.15 0.05 0.02 -0.04 0.93 0.81 3clyA1 LEU 1550 HD23 -1.01 0.00 -0.12 -0.04 0.89 -0.27 3clyA1 LEU 1551 H 0.04 0.76 0.41 -0.55 8.37 9.04 3clyA1 LEU 1551 HA 0.22 0.15 0.83 -0.75 4.35 4.79 3clyA1 LEU 1551 HB2 -0.02 0.01 -0.17 -0.04 1.64 1.41 3clyA1 LEU 1551 HB3 -0.01 0.00 -0.07 -0.04 1.64 1.52 3clyA1 LEU 1551 HG 0.03 -0.03 -0.24 -0.04 1.64 1.35 3clyA1 LEU 1551 HD13 -0.02 -0.02 -0.25 -0.04 0.93 0.60 3clyA1 LEU 1551 HD23 0.05 0.01 -0.21 -0.04 0.89 0.70 3clyA1 GLY 1552 H 0.10 0.35 0.31 -0.55 8.43 8.65 3clyA1 GLY 1552 HA2 0.48 0.12 0.39 -0.51 4.01 4.49 3clyA1 GLY 1552 HA3 0.20 0.12 0.46 -0.51 4.01 4.27 3clyA1 ALA 1553 H 0.24 0.68 0.31 -0.55 8.40 9.08 3clyA1 ALA 1553 HA 0.13 0.16 0.84 -0.75 4.34 4.72 3clyA1 ALA 1553 HB3 0.06 -0.01 -0.08 -0.04 1.41 1.35 3clyA1 CYS 1554 H 0.17 0.60 0.29 -0.55 8.50 9.01 3clyA1 CYS 1554 HA 0.12 0.09 0.92 -0.75 4.58 4.96 3clyA1 CYS 1554 HB2 0.19 -0.02 0.25 -0.04 2.97 3.35 3clyA1 CYS 1554 HB3 0.09 0.05 0.07 -0.04 2.97 3.14 3clyA1 THR 1555 H 0.05 0.08 0.08 -0.55 8.28 7.93 3clyA1 THR 1555 HA -0.02 0.21 0.94 -0.75 4.39 4.77 3clyA1 THR 1555 HB 0.00 0.05 -0.00 -0.04 4.32 4.34 3clyA1 THR 1555 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.96 3clyA1 GLN 1556 H 0.01 -0.04 0.07 -0.55 8.47 7.96 3clyA1 GLN 1556 HA -0.01 0.25 0.87 -0.75 4.36 4.71 3clyA1 GLN 1556 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 3clyA1 GLN 1556 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 3clyA1 GLN 1556 HG2 0.02 -0.10 -0.05 -0.04 2.40 2.23 3clyA1 GLN 1556 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.32 3clyA1 GLN 1556 HE21 0.01 0.73 -0.17 -0.04 6.97 7.49 3clyA1 GLN 1556 HE22 0.02 -0.18 -0.29 -0.04 7.69 7.20 3clyA1 ASP 1557 H -0.02 0.14 0.14 -0.55 8.40 8.12 3clyA1 ASP 1557 HA -0.02 -0.00 0.34 -0.75 4.63 4.19 3clyA1 GLY 1558 H -0.05 0.21 -0.21 -0.55 8.43 7.83 3clyA1 GLY 1558 HA2 -0.06 -0.04 0.24 -0.51 4.01 3.64 3clyA1 GLY 1558 HA3 -0.08 0.17 0.48 -0.51 4.01 4.07 3clyA1 PRO 1559 HA -0.16 -0.02 0.47 -0.51 4.44 4.22 3clyA1 PRO 1559 HB2 -0.66 0.05 -0.05 -0.04 2.28 1.58 3clyA1 PRO 1559 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.91 3clyA1 PRO 1559 HG2 -0.03 0.04 0.05 -0.04 2.03 2.04 3clyA1 PRO 1559 HG3 -0.07 0.00 0.04 -0.04 2.03 1.97 3clyA1 PRO 1559 HD2 -0.22 0.14 0.15 -0.04 3.68 3.71 3clyA1 PRO 1559 HD3 -0.08 0.09 0.18 -0.04 3.65 3.79 3clyA1 LEU 1560 H -0.13 -0.00 0.19 -0.55 8.37 7.89 3clyA1 LEU 1560 HA -0.12 0.36 0.65 -0.75 4.35 4.49 3clyA1 LEU 1560 HB2 -0.05 0.05 0.15 -0.04 1.64 1.76 3clyA1 LEU 1560 HB3 -0.03 -0.14 0.21 -0.04 1.64 1.64 3clyA1 LEU 1560 HG 0.02 -0.02 -0.32 -0.04 1.64 1.28 3clyA1 LEU 1560 HD13 -0.00 0.04 -0.09 -0.04 0.93 0.83 3clyA1 LEU 1560 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 3clyA1 TYR 1561 H 0.03 0.54 0.34 -0.55 8.29 8.64 3clyA1 TYR 1561 HA 0.02 0.29 1.00 -0.75 4.56 5.12 3clyA1 TYR 1561 HB2 0.06 -0.10 0.15 -0.04 3.06 3.14 3clyA1 TYR 1561 HB3 0.04 -0.03 -0.11 -0.04 2.98 2.84 3clyA1 TYR 1561 HD2 0.05 0.06 -0.11 -0.04 7.15 7.10 3clyA1 TYR 1561 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.72 3clyA1 VAL 1562 H 0.12 0.69 0.29 -0.55 8.24 8.80 3clyA1 VAL 1562 HA 0.04 0.17 1.00 -0.75 4.13 4.58 3clyA1 VAL 1562 HB 0.03 -0.08 0.21 -0.04 2.12 2.23 3clyA1 VAL 1562 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 3clyA1 VAL 1562 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 3clyA1 ILE 1563 H 0.04 0.74 0.37 -0.55 8.25 8.85 3clyA1 ILE 1563 HA -0.01 0.25 0.90 -0.75 4.18 4.57 3clyA1 ILE 1563 HB -0.04 -0.06 0.04 -0.04 1.89 1.80 3clyA1 ILE 1563 HG12 -0.01 -0.02 -0.27 -0.04 1.49 1.15 3clyA1 ILE 1563 HG13 0.07 -0.00 -0.25 -0.04 1.21 0.98 3clyA1 ILE 1563 HG23 -0.13 -0.00 -0.22 -0.04 0.93 0.53 3clyA1 ILE 1563 HD13 -0.10 -0.00 -0.31 -0.04 0.88 0.42 3clyA1 VAL 1564 H 0.00 0.77 0.42 -0.55 8.24 8.89 3clyA1 VAL 1564 HA 0.01 0.17 1.10 -0.75 4.13 4.65 3clyA1 VAL 1564 HB 0.02 0.03 0.00 -0.04 2.12 2.13 3clyA1 VAL 1564 HG13 -0.00 -0.01 -0.27 -0.04 0.97 0.65 3clyA1 VAL 1564 HG23 0.03 0.04 -0.14 -0.04 0.95 0.84 3clyA1 GLU 1565 H 0.02 0.50 0.22 -0.55 8.60 8.79 3clyA1 GLU 1565 HA 0.04 0.05 0.45 -0.75 4.29 4.07 3clyA1 GLU 1565 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 3clyA1 GLU 1565 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 3clyA1 GLU 1565 HG2 0.02 0.07 0.22 -0.04 2.34 2.61 3clyA1 GLU 1565 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23 3clyA1 TYR 1566 H 0.14 0.22 0.22 -0.55 8.29 8.32 3clyA1 TYR 1566 HA -0.02 0.10 0.55 -0.75 4.56 4.44 3clyA1 TYR 1566 HB2 -0.02 -0.03 -0.24 -0.04 3.06 2.73 3clyA1 TYR 1566 HB3 -0.02 0.07 0.04 -0.04 2.98 3.04 3clyA1 TYR 1566 HD2 -0.01 -0.01 -0.18 -0.04 7.15 6.90 3clyA1 TYR 1566 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.70 3clyA1 ALA 1567 H -0.43 0.21 0.04 -0.55 8.40 7.67 3clyA1 ALA 1567 HA -0.23 0.04 0.71 -0.75 4.34 4.10 3clyA1 ALA 1567 HB3 -0.19 0.05 -0.15 -0.04 1.41 1.08 3clyA1 SER 1568 H -0.24 0.08 0.09 -0.55 8.46 7.85 3clyA1 SER 1568 HA -0.42 0.08 0.31 -0.75 4.49 3.70 3clyA1 SER 1568 HB2 0.06 0.06 0.09 -0.04 3.95 4.13 3clyA1 SER 1568 HB3 0.10 0.01 0.09 -0.04 3.93 4.08 3clyA1 LYS 1569 H -0.16 0.43 -0.32 -0.55 8.42 7.82 3clyA1 LYS 1569 HA 0.01 0.24 0.99 -0.75 4.32 4.80 3clyA1 LYS 1569 HB2 -0.11 0.07 -0.13 -0.04 1.87 1.65 3clyA1 LYS 1569 HB3 0.18 -0.01 0.08 -0.04 1.79 2.00 3clyA1 LYS 1569 HG2 0.06 0.05 -0.14 -0.04 1.46 1.39 3clyA1 LYS 1569 HG3 -0.01 -0.18 -0.39 -0.04 1.46 0.84 3clyA1 LYS 1569 HD2 0.02 0.05 -0.10 -0.04 1.69 1.63 3clyA1 LYS 1569 HD3 0.30 0.01 -0.06 -0.04 1.68 1.89 3clyA1 LYS 1569 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3clyA1 LYS 1569 HE3 0.04 0.03 0.08 -0.04 2.99 3.09 3clyA1 GLY 1570 H -0.15 0.29 -0.19 -0.55 8.43 7.83 3clyA1 GLY 1570 HA2 -0.07 -0.01 0.32 -0.51 4.01 3.74 3clyA1 GLY 1570 HA3 -0.01 0.03 0.39 -0.51 4.01 3.91 3clyA1 ASN 1571 H -0.01 -0.02 0.21 -0.55 8.53 8.16 3clyA1 ASN 1571 HA -0.05 0.32 0.80 -0.75 4.76 5.08 3clyA1 ASN 1571 HB2 -0.03 0.17 0.26 -0.04 2.88 3.24 3clyA1 ASN 1571 HB3 -0.03 0.03 0.17 -0.04 2.79 2.92 3clyA1 ASN 1571 HD21 -0.00 -0.05 0.08 -0.04 7.03 7.02 3clyA1 ASN 1571 HD22 -0.01 0.08 0.12 -0.04 7.74 7.88 3clyA1 LEU 1572 H -0.03 0.73 0.30 -0.55 8.37 8.83 3clyA1 LEU 1572 HA 0.03 0.10 0.25 -0.75 4.35 3.98 3clyA1 LEU 1572 HB2 -0.04 0.03 0.02 -0.04 1.64 1.61 3clyA1 LEU 1572 HB3 -0.00 0.00 0.19 -0.04 1.64 1.79 3clyA1 LEU 1572 HG 0.03 -0.03 -0.22 -0.04 1.64 1.37 3clyA1 LEU 1572 HD13 0.05 0.01 -0.05 -0.04 0.93 0.89 3clyA1 LEU 1572 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 3clyA1 ARG 1573 H 0.03 0.12 -0.31 -0.55 8.46 7.75 3clyA1 ARG 1573 HA 0.05 0.11 0.37 -0.75 4.34 4.12 3clyA1 ARG 1573 HB2 0.07 -0.08 -0.03 -0.04 1.90 1.82 3clyA1 ARG 1573 HB3 0.04 -0.09 -0.01 -0.04 1.80 1.71 3clyA1 ARG 1573 HG2 0.05 0.02 -0.29 -0.04 1.67 1.41 3clyA1 ARG 1573 HG3 0.07 0.14 0.05 -0.04 1.67 1.88 3clyA1 ARG 1573 HD2 0.07 -0.10 -0.06 -0.04 3.22 3.09 3clyA1 ARG 1573 HD3 0.08 0.07 -0.06 -0.04 3.22 3.27 3clyA1 GLU 1574 H 0.04 0.03 -0.17 -0.55 8.60 7.95 3clyA1 GLU 1574 HA 0.02 0.06 0.39 -0.75 4.29 4.01 3clyA1 GLU 1574 HB2 0.04 0.09 0.13 -0.04 2.09 2.30 3clyA1 GLU 1574 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 3clyA1 GLU 1574 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 3clyA1 GLU 1574 HG3 0.02 -0.09 0.08 -0.04 2.34 2.31 3clyA1 TYR 1575 H 0.14 0.48 -0.25 -0.55 8.29 8.11 3clyA1 TYR 1575 HA -0.03 0.05 0.31 -0.75 4.56 4.14 3clyA1 TYR 1575 HB2 -0.04 0.20 -0.06 -0.04 3.06 3.12 3clyA1 TYR 1575 HB3 -0.04 -0.01 0.02 -0.04 2.98 2.91 3clyA1 TYR 1575 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 3clyA1 TYR 1575 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.65 3clyA1 LEU 1576 H 0.09 0.55 -0.18 -0.55 8.37 8.29 3clyA1 LEU 1576 HA -0.20 0.05 0.38 -0.75 4.35 3.83 3clyA1 LEU 1576 HB2 -0.00 0.04 -0.10 -0.04 1.64 1.54 3clyA1 LEU 1576 HB3 -0.06 -0.06 -0.16 -0.04 1.64 1.32 3clyA1 LEU 1576 HG 0.14 0.13 0.02 -0.04 1.64 1.88 3clyA1 LEU 1576 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 3clyA1 LEU 1576 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 3clyA1 ARG 1577 H -0.02 0.52 -0.15 -0.55 8.46 8.26 3clyA1 ARG 1577 HA -0.04 0.13 0.42 -0.75 4.34 4.10 3clyA1 ARG 1577 HB2 -0.00 0.03 0.15 -0.04 1.90 2.03 3clyA1 ARG 1577 HB3 -0.01 -0.10 0.03 -0.04 1.80 1.68 3clyA1 ARG 1577 HG2 -0.00 0.15 0.12 -0.04 1.67 1.90 3clyA1 ARG 1577 HG3 0.01 0.10 0.12 -0.04 1.67 1.86 3clyA1 ARG 1577 HD2 0.02 -0.12 -0.03 -0.04 3.22 3.05 3clyA1 ARG 1577 HD3 0.01 -0.06 0.01 -0.04 3.22 3.15 3clyA1 ALA 1578 H -0.07 0.43 -0.38 -0.55 8.40 7.84 3clyA1 ALA 1578 HA -0.05 -0.01 0.48 -0.75 4.34 4.01 3clyA1 ALA 1578 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 3clyA1 ARG 1579 H -0.15 0.40 -0.65 -0.55 8.46 7.52 3clyA1 ARG 1579 HA -0.10 0.21 0.56 -0.75 4.34 4.26 3clyA1 ARG 1579 HB2 -0.18 -0.16 0.07 -0.04 1.90 1.59 3clyA1 ARG 1579 HB3 -0.16 0.06 -0.71 -0.04 1.80 0.94 3clyA1 ARG 1579 HG2 -0.40 0.18 0.05 -0.04 1.67 1.46 3clyA1 ARG 1579 HG3 -0.55 -0.10 -0.18 -0.04 1.67 0.80 3clyA1 ARG 1579 HD2 -0.19 0.05 -0.82 -0.04 3.22 2.21 3clyA1 ARG 1579 HD3 -0.32 0.13 -0.17 -0.04 3.22 2.82 3clyA1 ARG 1580 H -0.06 0.25 -0.30 -0.55 8.46 7.79 3clyA1 ARG 1580 HA -0.06 0.14 0.54 -0.75 4.34 4.21 3clyA1 ARG 1580 HB2 -0.04 0.10 0.13 -0.04 1.90 2.05 3clyA1 ARG 1580 HB3 -0.04 -0.09 0.09 -0.04 1.80 1.73 3clyA1 ARG 1580 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 3clyA1 ARG 1580 HG3 -0.06 0.15 0.05 -0.04 1.67 1.77 3clyA1 ARG 1580 HD2 -0.03 0.01 0.11 -0.04 3.22 3.27 3clyA1 ARG 1580 HD3 -0.03 -0.12 0.05 -0.04 3.22 3.08 3clyA1 GLU 1595 HA -0.06 0.22 0.46 -0.75 4.29 4.15 3clyA1 GLU 1595 HB2 -0.03 0.00 -0.04 -0.04 2.09 1.98 3clyA1 GLU 1595 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.98 3clyA1 GLU 1595 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 3clyA1 GLU 1595 HG3 -0.02 -0.02 -0.09 -0.04 2.34 2.17 3clyA1 GLU 1596 H -0.04 0.18 0.09 -0.55 8.60 8.28 3clyA1 GLU 1596 HA -0.03 -0.04 0.52 -0.75 4.29 3.99 3clyA1 GLU 1596 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 3clyA1 GLU 1596 HB3 -0.03 -0.01 0.19 -0.04 1.99 2.11 3clyA1 GLU 1596 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 3clyA1 GLU 1596 HG3 -0.02 0.14 -0.08 -0.04 2.34 2.34 3clyA1 GLN 1597 H -0.04 0.14 0.45 -0.55 8.47 8.48 3clyA1 GLN 1597 HA -0.08 0.12 0.29 -0.75 4.36 3.93 3clyA1 MET 1598 H -0.07 0.41 0.25 -0.55 8.47 8.51 3clyA1 MET 1598 HA -0.04 0.05 0.69 -0.75 4.52 4.46 3clyA1 MET 1598 HB2 -0.07 0.06 0.13 -0.04 2.15 2.23 3clyA1 MET 1598 HB3 -0.07 -0.09 -0.00 -0.04 2.03 1.83 3clyA1 MET 1598 HG2 -0.17 0.11 0.01 -0.04 2.63 2.55 3clyA1 MET 1598 HG3 -0.13 -0.02 -0.01 -0.04 2.56 2.36 3clyA1 MET 1598 HE3 0.01 -0.04 -0.16 -0.04 2.10 1.86 3clyA1 THR 1599 H -0.01 0.06 0.23 -0.55 8.28 8.01 3clyA1 THR 1599 HA 0.04 0.29 0.88 -0.75 4.39 4.86 3clyA1 THR 1599 HB 0.07 -0.02 0.18 -0.04 4.32 4.51 3clyA1 THR 1599 HG23 0.02 0.07 -0.04 -0.04 1.22 1.23 3clyA1 PHE 1600 H 0.20 0.23 0.19 -0.55 8.34 8.41 3clyA1 PHE 1600 HA 0.07 0.15 0.40 -0.75 4.62 4.49 3clyA1 PHE 1600 HB2 0.03 0.10 0.18 -0.04 3.15 3.42 3clyA1 PHE 1600 HB3 0.03 -0.04 0.17 -0.04 3.06 3.18 3clyA1 PHE 1600 HD2 0.10 0.09 0.03 -0.04 7.28 7.46 3clyA1 PHE 1600 HE2 0.01 -0.02 0.05 -0.04 7.38 7.39 3clyA1 PHE 1600 HZ -0.00 -0.08 0.03 -0.04 7.32 7.23 3clyA1 LYS 1601 H 0.12 0.13 -0.13 -0.55 8.42 7.98 3clyA1 LYS 1601 HA -0.14 0.06 0.39 -0.75 4.32 3.88 3clyA1 LYS 1601 HB2 0.07 0.05 0.07 -0.04 1.87 2.02 3clyA1 LYS 1601 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 3clyA1 LYS 1601 HG2 -0.02 -0.03 -0.12 -0.04 1.46 1.25 3clyA1 LYS 1601 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 3clyA1 LYS 1601 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 3clyA1 LYS 1601 HD3 0.03 0.06 -0.01 -0.04 1.68 1.73 3clyA1 LYS 1601 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.84 3clyA1 LYS 1601 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 3clyA1 ASP 1602 H -0.02 0.09 -0.25 -0.55 8.40 7.67 3clyA1 ASP 1602 HA -0.03 0.06 0.42 -0.75 4.63 4.33 3clyA1 ASP 1602 HB2 -0.03 0.08 0.19 -0.04 2.71 2.91 3clyA1 ASP 1602 HB3 -0.00 0.08 0.07 -0.04 2.70 2.81 3clyA1 LEU 1603 H -0.14 0.46 -0.19 -0.55 8.37 7.96 3clyA1 LEU 1603 HA -0.25 0.05 0.44 -0.75 4.35 3.83 3clyA1 LEU 1603 HB2 -0.27 0.11 0.13 -0.04 1.64 1.58 3clyA1 LEU 1603 HB3 -0.96 -0.06 -0.05 -0.04 1.64 0.52 3clyA1 LEU 1603 HG -0.11 0.12 -0.08 -0.04 1.64 1.53 3clyA1 LEU 1603 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.76 3clyA1 LEU 1603 HD23 -0.23 0.02 -0.07 -0.04 0.89 0.57 3clyA1 VAL 1604 H -0.29 0.53 -0.07 -0.55 8.24 7.86 3clyA1 VAL 1604 HA 0.03 -0.01 0.43 -0.75 4.13 3.83 3clyA1 VAL 1604 HB -0.19 0.13 0.16 -0.04 2.12 2.17 3clyA1 VAL 1604 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 3clyA1 VAL 1604 HG23 -0.60 0.06 0.03 -0.04 0.95 0.39 3clyA1 SER 1605 H -0.07 0.62 -0.13 -0.55 8.46 8.34 3clyA1 SER 1605 HA 0.08 -0.02 0.41 -0.75 4.49 4.20 3clyA1 SER 1605 HB2 -0.01 0.02 0.11 -0.04 3.95 4.04 3clyA1 SER 1605 HB3 -0.00 0.14 0.19 -0.04 3.93 4.21 3clyA1 CYS 1606 H -0.04 0.61 -0.12 -0.55 8.50 8.40 3clyA1 CYS 1606 HA -0.00 0.00 0.41 -0.75 4.58 4.23 3clyA1 CYS 1606 HB2 -0.11 0.13 0.17 -0.04 2.97 3.12 3clyA1 CYS 1606 HB3 -0.05 -0.09 -0.03 -0.04 2.97 2.76 3clyA1 THR 1607 H -0.03 0.56 -0.18 -0.55 8.28 8.08 3clyA1 THR 1607 HA 0.05 -0.02 0.37 -0.75 4.39 4.03 3clyA1 THR 1607 HB 0.15 0.12 0.17 -0.04 4.32 4.72 3clyA1 THR 1607 HG23 0.22 -0.03 -0.06 -0.04 1.22 1.30 3clyA1 TYR 1608 H 0.21 0.78 -0.05 -0.55 8.29 8.68 3clyA1 TYR 1608 HA 0.10 -0.04 0.38 -0.75 4.56 4.24 3clyA1 TYR 1608 HB2 0.04 0.04 0.05 -0.04 3.06 3.15 3clyA1 TYR 1608 HB3 0.03 0.14 0.18 -0.04 2.98 3.29 3clyA1 TYR 1608 HD2 0.03 -0.00 -0.08 -0.04 7.15 7.06 3clyA1 TYR 1608 HE2 0.02 0.05 -0.02 -0.04 6.85 6.86 3clyA1 GLN 1609 H 0.10 0.67 -0.11 -0.55 8.47 8.58 3clyA1 GLN 1609 HA -0.19 -0.02 0.42 -0.75 4.36 3.83 3clyA1 GLN 1609 HB2 0.01 0.15 0.19 -0.04 2.15 2.45 3clyA1 GLN 1609 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 3clyA1 GLN 1609 HG2 0.05 -0.07 0.06 -0.04 2.40 2.40 3clyA1 GLN 1609 HG3 0.11 0.32 0.14 -0.04 2.39 2.92 3clyA1 GLN 1609 HE21 0.00 0.14 0.00 -0.04 6.97 7.07 3clyA1 GLN 1609 HE22 0.05 0.00 -0.27 -0.04 7.69 7.43 3clyA1 LEU 1610 H 0.06 0.54 -0.17 -0.55 8.37 8.25 3clyA1 LEU 1610 HA 0.02 0.04 0.50 -0.75 4.35 4.16 3clyA1 LEU 1610 HB2 0.19 0.14 0.12 -0.04 1.64 2.04 3clyA1 LEU 1610 HB3 0.18 -0.08 -0.00 -0.04 1.64 1.69 3clyA1 LEU 1610 HG 0.01 0.10 0.03 -0.04 1.64 1.73 3clyA1 LEU 1610 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3clyA1 LEU 1610 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 3clyA1 ALA 1611 H 0.15 0.62 -0.12 -0.55 8.40 8.50 3clyA1 ALA 1611 HA -0.31 -0.02 0.44 -0.75 4.34 3.70 3clyA1 ALA 1611 HB3 -0.02 0.04 0.03 -0.04 1.41 1.41 3clyA1 ARG 1612 H -0.20 0.52 -0.23 -0.55 8.46 8.00 3clyA1 ARG 1612 HA -0.13 -0.00 0.45 -0.75 4.34 3.90 3clyA1 ARG 1612 HB2 -0.15 0.19 0.19 -0.04 1.90 2.10 3clyA1 ARG 1612 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.70 3clyA1 ARG 1612 HG2 -0.32 -0.07 0.02 -0.04 1.67 1.26 3clyA1 ARG 1612 HG3 -0.91 0.25 0.04 -0.04 1.67 1.00 3clyA1 ARG 1612 HD2 -0.47 -0.01 -0.03 -0.04 3.22 2.66 3clyA1 ARG 1612 HD3 -0.24 0.00 -0.01 -0.04 3.22 2.93 3clyA1 GLY 1613 H -0.09 0.57 -0.06 -0.55 8.43 8.30 3clyA1 GLY 1613 HA2 -0.47 -0.03 0.36 -0.51 4.01 3.36 3clyA1 GLY 1613 HA3 -0.10 0.16 0.32 -0.51 4.01 3.88 3clyA1 MET 1614 H -0.25 0.64 -0.14 -0.55 8.47 8.17 3clyA1 MET 1614 HA -0.33 0.02 0.46 -0.75 4.52 3.91 3clyA1 MET 1614 HB2 -0.92 0.11 0.15 -0.04 2.15 1.45 3clyA1 MET 1614 HB3 -2.04 -0.10 0.02 -0.04 2.03 -0.12 3clyA1 MET 1614 HG2 -0.17 0.15 0.06 -0.04 2.63 2.63 3clyA1 MET 1614 HG3 -0.18 -0.03 -0.01 -0.04 2.56 2.30 3clyA1 MET 1614 HE3 -0.16 -0.04 0.04 -0.04 2.10 1.91 3clyA1 GLU 1615 H -0.28 0.62 -0.21 -0.55 8.60 8.19 3clyA1 GLU 1615 HA -0.03 -0.14 0.39 -0.75 4.29 3.75 3clyA1 GLU 1615 HB2 -0.02 0.03 -0.02 -0.04 2.09 2.04 3clyA1 GLU 1615 HB3 -0.07 0.16 0.17 -0.04 1.99 2.21 3clyA1 GLU 1615 HG2 -0.01 0.05 -0.30 -0.04 2.34 2.04 3clyA1 GLU 1615 HG3 0.01 -0.17 -0.08 -0.04 2.34 2.06 3clyA1 TYR 1616 H -0.13 0.56 -0.23 -0.55 8.29 7.94 3clyA1 TYR 1616 HA -0.11 0.01 0.42 -0.75 4.56 4.13 3clyA1 TYR 1616 HB2 -0.41 -0.05 0.10 -0.04 3.06 2.66 3clyA1 TYR 1616 HB3 -0.56 0.16 0.16 -0.04 2.98 2.70 3clyA1 TYR 1616 HD2 -0.03 -0.04 -0.11 -0.04 7.15 6.92 3clyA1 TYR 1616 HE2 0.04 0.06 -0.13 -0.04 6.85 6.77 3clyA1 LEU 1617 H -0.08 0.49 -0.07 -0.55 8.37 8.16 3clyA1 LEU 1617 HA -0.08 0.09 0.37 -0.75 4.35 3.98 3clyA1 LEU 1617 HB2 0.07 0.06 0.08 -0.04 1.64 1.81 3clyA1 LEU 1617 HB3 -0.06 -0.01 0.15 -0.04 1.64 1.68 3clyA1 LEU 1617 HG 0.12 0.11 -0.29 -0.04 1.64 1.54 3clyA1 LEU 1617 HD13 0.17 0.01 -0.08 -0.04 0.93 0.99 3clyA1 LEU 1617 HD23 0.24 -0.03 -0.17 -0.04 0.89 0.88 3clyA1 ALA 1618 H -0.14 0.71 -0.07 -0.55 8.40 8.36 3clyA1 ALA 1618 HA -0.06 0.08 0.51 -0.75 4.34 4.11 3clyA1 ALA 1618 HB3 -0.10 -0.02 0.16 -0.04 1.41 1.41 3clyA1 SER 1619 H -0.17 0.48 -0.28 -0.55 8.46 7.94 3clyA1 SER 1619 HA -0.12 -0.03 0.49 -0.75 4.49 4.07 3clyA1 SER 1619 HB2 -0.09 -0.08 0.14 -0.04 3.95 3.87 3clyA1 SER 1619 HB3 -0.10 0.01 0.16 -0.04 3.93 3.96 3clyA1 GLN 1620 H -0.20 0.43 -0.46 -0.55 8.47 7.70 3clyA1 GLN 1620 HA -0.11 0.09 0.64 -0.75 4.36 4.23 3clyA1 GLN 1620 HB2 -0.11 0.08 0.10 -0.04 2.15 2.17 3clyA1 GLN 1620 HB3 -0.10 -0.06 0.14 -0.04 2.02 1.96 3clyA1 GLN 1620 HG2 -0.60 0.19 0.06 -0.04 2.40 2.00 3clyA1 GLN 1620 HG3 -0.35 0.00 0.05 -0.04 2.39 2.06 3clyA1 GLN 1620 HE21 -0.02 -0.14 0.01 -0.04 6.97 6.78 3clyA1 GLN 1620 HE22 -0.07 0.64 0.23 -0.04 7.69 8.45 3clyA1 LYS 1621 H -0.05 0.43 -0.52 -0.55 8.42 7.74 3clyA1 LYS 1621 HA 0.25 0.06 0.31 -0.75 4.32 4.18 3clyA1 LYS 1621 HB2 0.04 0.14 -0.14 -0.04 1.87 1.88 3clyA1 LYS 1621 HB3 0.10 -0.13 0.08 -0.04 1.79 1.80 3clyA1 LYS 1621 HG2 0.14 -0.04 0.05 -0.04 1.46 1.56 3clyA1 LYS 1621 HG3 0.02 0.10 -0.10 -0.04 1.46 1.44 3clyA1 LYS 1621 HD2 0.03 -0.02 0.01 -0.04 1.69 1.68 3clyA1 LYS 1621 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 3clyA1 LYS 1621 HE2 0.04 0.10 0.09 -0.04 2.99 3.18 3clyA1 LYS 1621 HE3 0.07 -0.01 0.08 -0.04 2.99 3.08 3clyA1 CYS 1622 H 0.15 0.37 -0.06 -0.55 8.50 8.42 3clyA1 CYS 1622 HA 0.07 0.07 1.02 -0.75 4.58 4.98 3clyA1 CYS 1622 HB2 0.06 0.05 -0.06 -0.04 2.97 2.99 3clyA1 CYS 1622 HB3 0.08 0.03 -0.10 -0.04 2.97 2.94 3clyA1 ILE 1623 H 0.05 0.65 0.28 -0.55 8.25 8.67 3clyA1 ILE 1623 HA 0.18 0.14 0.88 -0.75 4.18 4.63 3clyA1 ILE 1623 HB 0.10 -0.11 -0.07 -0.04 1.89 1.76 3clyA1 ILE 1623 HG12 -0.01 0.12 -0.01 -0.04 1.49 1.54 3clyA1 ILE 1623 HG13 -0.01 -0.06 -0.12 -0.04 1.21 0.99 3clyA1 ILE 1623 HG23 -0.08 -0.01 -0.36 -0.04 0.93 0.45 3clyA1 ILE 1623 HD13 -0.00 0.02 -0.25 -0.04 0.88 0.60 3clyA1 HIS 1624 H 0.22 0.05 0.12 -0.55 8.41 8.25 3clyA1 HIS 1624 HA -0.00 0.22 0.67 -0.75 4.63 4.76 3clyA1 HIS 1624 HB2 -0.03 0.08 0.01 -0.04 3.26 3.28 3clyA1 HIS 1624 HB3 0.01 -0.11 0.10 -0.04 3.20 3.16 3clyA1 HIS 1624 HD2 -0.62 0.02 -0.12 -0.04 6.97 6.20 3clyA1 HIS 1624 HE1 -0.22 0.17 -0.11 -0.04 7.75 7.54 3clyA1 ARG 1625 H 0.21 0.01 0.03 -0.55 8.46 8.15 3clyA1 ARG 1625 HA 0.18 -0.01 0.24 -0.75 4.34 4.00 3clyA1 ARG 1625 HB2 -0.08 0.32 -0.41 -0.04 1.90 1.70 3clyA1 ARG 1625 HB3 -0.09 0.00 0.03 -0.04 1.80 1.71 3clyA1 ARG 1625 HG2 -0.07 -0.08 -0.12 -0.04 1.67 1.36 3clyA1 ARG 1625 HG3 -0.03 -0.17 -0.47 -0.04 1.67 0.96 3clyA1 ARG 1625 HD2 -0.32 -0.07 -0.16 -0.04 3.22 2.63 3clyA1 ARG 1625 HD3 -0.22 0.60 -0.11 -0.04 3.22 3.45 3clyA1 ASP 1626 H 0.64 0.02 -0.61 -0.55 8.40 7.91 3clyA1 ASP 1626 HA 0.05 0.18 0.59 -0.75 4.63 4.70 3clyA1 ASP 1626 HB2 -0.00 0.02 -0.27 -0.04 2.71 2.42 3clyA1 ASP 1626 HB3 0.12 0.10 0.06 -0.04 2.70 2.94 3clyA1 LEU 1627 H 0.09 0.03 -0.07 -0.55 8.37 7.88 3clyA1 LEU 1627 HA -0.41 0.10 0.46 -0.75 4.35 3.75 3clyA1 LEU 1627 HB2 -0.10 -0.10 0.07 -0.04 1.64 1.48 3clyA1 LEU 1627 HB3 0.15 0.03 0.05 -0.04 1.64 1.83 3clyA1 LEU 1627 HG 0.08 0.02 -0.28 -0.04 1.64 1.41 3clyA1 LEU 1627 HD13 -0.20 0.00 -0.02 -0.04 0.93 0.67 3clyA1 LEU 1627 HD23 0.31 0.00 -0.09 -0.04 0.89 1.07 3clyA1 ALA 1628 H -0.18 0.35 0.24 -0.55 8.40 8.25 3clyA1 ALA 1628 HA 0.05 0.14 0.46 -0.75 4.34 4.24 3clyA1 ALA 1628 HB3 -0.93 0.04 -0.12 -0.04 1.41 0.36 3clyA1 ALA 1629 H 0.17 0.26 0.11 -0.55 8.40 8.39 3clyA1 ALA 1629 HA 0.01 0.12 0.37 -0.75 4.34 4.09 3clyA1 ALA 1629 HB3 0.11 0.03 0.03 -0.04 1.41 1.53 3clyA1 ARG 1630 H -0.09 0.14 -0.21 -0.55 8.46 7.74 3clyA1 ARG 1630 HA -0.03 -0.04 0.42 -0.75 4.34 3.94 3clyA1 ARG 1630 HB2 -0.07 0.02 0.04 -0.04 1.90 1.85 3clyA1 ARG 1630 HB3 -0.07 0.00 0.06 -0.04 1.80 1.76 3clyA1 ARG 1630 HG2 -0.35 -0.08 -0.06 -0.04 1.67 1.14 3clyA1 ARG 1630 HG3 -0.21 0.12 -0.23 -0.04 1.67 1.31 3clyA1 ARG 1630 HD2 -0.13 0.01 -0.09 -0.04 3.22 2.97 3clyA1 ARG 1630 HD3 -0.18 -0.00 -0.05 -0.04 3.22 2.95 3clyA1 ASN 1631 H -0.13 0.36 -0.51 -0.55 8.53 7.71 3clyA1 ASN 1631 HA -0.06 0.14 0.80 -0.75 4.76 4.89 3clyA1 ASN 1631 HB2 -0.15 -0.02 0.20 -0.04 2.88 2.86 3clyA1 ASN 1631 HB3 -0.06 0.17 0.20 -0.04 2.79 3.05 3clyA1 ASN 1631 HD21 -0.12 -0.11 -0.02 -0.04 7.03 6.74 3clyA1 ASN 1631 HD22 -0.13 0.73 0.16 -0.04 7.74 8.46 3clyA1 VAL 1632 H -0.06 0.39 -0.21 -0.55 8.24 7.80 3clyA1 VAL 1632 HA -0.06 0.25 0.95 -0.75 4.13 4.50 3clyA1 VAL 1632 HB -0.05 -0.04 0.19 -0.04 2.12 2.18 3clyA1 VAL 1632 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.69 3clyA1 VAL 1632 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.71 3clyA1 LEU 1633 H -0.06 0.74 0.29 -0.55 8.37 8.80 3clyA1 LEU 1633 HA -0.09 0.22 0.91 -0.75 4.35 4.64 3clyA1 LEU 1633 HB2 -0.07 -0.01 -0.07 -0.04 1.64 1.45 3clyA1 LEU 1633 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.43 3clyA1 LEU 1633 HG -0.04 -0.01 -0.30 -0.04 1.64 1.26 3clyA1 LEU 1633 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3clyA1 LEU 1633 HD23 -0.05 0.01 -0.23 -0.04 0.89 0.58 3clyA1 VAL 1634 H -0.16 0.54 0.07 -0.55 8.24 8.13 3clyA1 VAL 1634 HA -0.22 0.34 0.91 -0.75 4.13 4.41 3clyA1 VAL 1634 HB -0.41 0.03 -0.12 -0.04 2.12 1.58 3clyA1 VAL 1634 HG13 -0.81 0.04 -0.22 -0.04 0.97 -0.05 3clyA1 VAL 1634 HG23 -0.48 0.01 -0.40 -0.04 0.95 0.03 3clyA1 THR 1635 H -0.14 0.51 0.12 -0.55 8.28 8.22 3clyA1 THR 1635 HA -0.13 0.01 0.58 -0.75 4.39 4.10 3clyA1 THR 1635 HB -0.06 -0.05 0.17 -0.04 4.32 4.35 3clyA1 THR 1635 HG23 -0.07 0.10 -0.06 -0.04 1.22 1.15 3clyA1 GLU 1636 H -0.05 0.17 0.20 -0.55 8.60 8.37 3clyA1 GLU 1636 HA -0.01 0.14 0.36 -0.75 4.29 4.02 3clyA1 GLU 1636 HB2 0.01 -0.01 0.17 -0.04 2.09 2.21 3clyA1 GLU 1636 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.05 3clyA1 GLU 1636 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 3clyA1 GLU 1636 HG3 0.01 0.03 -0.16 -0.04 2.34 2.18 3clyA1 ASN 1637 H -0.03 -0.01 -0.30 -0.55 8.53 7.65 3clyA1 ASN 1637 HA -0.00 0.27 0.73 -0.75 4.76 5.01 3clyA1 ASN 1637 HB2 -0.02 -0.05 0.04 -0.04 2.88 2.80 3clyA1 ASN 1637 HB3 -0.01 0.06 0.14 -0.04 2.79 2.94 3clyA1 ASN 1637 HD21 -0.00 0.03 -0.02 -0.04 7.03 6.99 3clyA1 ASN 1637 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.67 3clyA1 ASN 1638 H -0.05 0.50 -0.61 -0.55 8.53 7.83 3clyA1 ASN 1638 HA -0.16 0.09 0.17 -0.75 4.76 4.11 3clyA1 ASN 1638 HB2 0.01 0.13 -0.04 -0.04 2.88 2.94 3clyA1 ASN 1638 HB3 0.02 -0.03 0.11 -0.04 2.79 2.84 3clyA1 ASN 1638 HD21 0.05 0.03 -0.09 -0.04 7.03 6.98 3clyA1 ASN 1638 HD22 0.03 0.01 -0.20 -0.04 7.74 7.54 3clyA1 VAL 1639 H -0.08 -0.11 -0.28 -0.55 8.24 7.22 3clyA1 VAL 1639 HA -0.05 0.17 0.67 -0.75 4.13 4.17 3clyA1 VAL 1639 HB -0.06 -0.15 0.00 -0.04 2.12 1.88 3clyA1 VAL 1639 HG13 -0.04 0.05 -0.13 -0.04 0.97 0.81 3clyA1 VAL 1639 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 3clyA1 MET 1640 H -0.05 0.13 0.13 -0.55 8.47 8.14 3clyA1 MET 1640 HA -0.11 0.19 0.62 -0.75 4.52 4.46 3clyA1 MET 1640 HB2 -0.03 -0.06 0.08 -0.04 2.15 2.10 3clyA1 MET 1640 HB3 -0.04 -0.01 -0.06 -0.04 2.03 1.88 3clyA1 MET 1640 HG2 -0.05 0.03 0.04 -0.04 2.63 2.61 3clyA1 MET 1640 HG3 -0.03 0.10 0.11 -0.04 2.56 2.70 3clyA1 MET 1640 HE3 -0.26 0.01 -0.31 -0.04 2.10 1.50 3clyA1 LYS 1641 H -0.07 0.61 0.25 -0.55 8.42 8.65 3clyA1 LYS 1641 HA 0.00 0.22 0.66 -0.75 4.32 4.45 3clyA1 LYS 1641 HB2 -0.04 -0.11 -0.04 -0.04 1.87 1.63 3clyA1 LYS 1641 HB3 0.01 -0.02 -0.26 -0.04 1.79 1.48 3clyA1 LYS 1641 HG2 -0.06 0.05 -0.54 -0.04 1.46 0.88 3clyA1 LYS 1641 HG3 -0.04 -0.10 -0.27 -0.04 1.46 1.01 3clyA1 LYS 1641 HD2 0.00 -0.00 -0.48 -0.04 1.69 1.17 3clyA1 LYS 1641 HD3 -0.01 0.25 -0.24 -0.04 1.68 1.64 3clyA1 LYS 1641 HE2 -0.04 -0.13 -0.17 -0.04 2.99 2.62 3clyA1 LYS 1641 HE3 -0.03 -0.12 -0.14 -0.04 2.99 2.67 3clyA1 ILE 1642 H 0.04 0.71 0.22 -0.55 8.25 8.66 3clyA1 ILE 1642 HA -0.05 0.05 0.63 -0.75 4.18 4.05 3clyA1 ILE 1642 HB 0.11 -0.00 0.24 -0.04 1.89 2.20 3clyA1 ILE 1642 HG12 -0.08 -0.05 0.05 -0.04 1.49 1.37 3clyA1 ILE 1642 HG13 -0.01 0.14 0.14 -0.04 1.21 1.44 3clyA1 ILE 1642 HG23 -0.17 -0.00 -0.09 -0.04 0.93 0.63 3clyA1 ILE 1642 HD13 -0.06 0.00 -0.07 -0.04 0.88 0.72 3clyA1 ALA 1643 H -0.06 0.69 0.42 -0.55 8.40 8.91 3clyA1 ALA 1643 HA 0.21 0.14 0.74 -0.75 4.34 4.68 3clyA1 ALA 1643 HB3 0.03 -0.04 -0.10 -0.04 1.41 1.26 3clyA1 ASP 1644 H 0.08 0.11 0.07 -0.55 8.40 8.11 3clyA1 ASP 1644 HA 0.03 -0.00 0.37 -0.75 4.63 4.28 3clyA1 ASP 1644 HB2 -0.02 0.00 -0.01 -0.04 2.71 2.65 3clyA1 ASP 1644 HB3 -0.03 0.18 0.15 -0.04 2.70 2.96 3clyA1 PHE 1645 H 0.24 0.16 -0.03 -0.55 8.34 8.16 3clyA1 PHE 1645 HA -0.38 0.18 0.64 -0.75 4.62 4.31 3clyA1 PHE 1645 HB2 -0.10 0.06 0.09 -0.04 3.15 3.16 3clyA1 PHE 1645 HB3 -0.14 0.04 0.16 -0.04 3.06 3.08 3clyA1 PHE 1645 HD2 -0.08 -0.07 -0.12 -0.04 7.28 6.97 3clyA1 PHE 1645 HE2 0.04 0.04 -0.15 -0.04 7.38 7.27 3clyA1 PHE 1645 HZ 0.07 0.00 -0.14 -0.04 7.32 7.22 3clyA1 GLY 1646 H -0.08 0.13 -0.68 -0.55 8.43 7.25 3clyA1 GLY 1646 HA2 -0.02 0.11 0.35 -0.51 4.01 3.94 3clyA1 GLY 1646 HA3 -0.04 -0.01 0.21 -0.51 4.01 3.67 3clyA1 LEU 1647 H -0.15 0.08 -0.25 -0.55 8.37 7.51 3clyA1 LEU 1647 HA -0.08 0.22 0.84 -0.75 4.35 4.57 3clyA1 LEU 1647 HB2 -0.09 0.01 -0.13 -0.04 1.64 1.39 3clyA1 LEU 1647 HB3 -0.11 -0.02 0.01 -0.04 1.64 1.48 3clyA1 LEU 1647 HG -0.06 -0.13 -0.24 -0.04 1.64 1.17 3clyA1 LEU 1647 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 3clyA1 LEU 1647 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.76 3clyA1 ALA 1648 H -0.13 -0.01 -0.32 -0.55 8.40 7.39 3clyA1 ALA 1648 HA -0.08 0.06 0.33 -0.75 4.34 3.90 3clyA1 ALA 1648 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 3clyA1 ARG 1649 H -0.01 0.37 0.23 -0.55 8.46 8.50 3clyA1 ARG 1649 HA -0.03 0.17 0.80 -0.75 4.34 4.54 3clyA1 ARG 1649 HB2 -0.05 -0.11 -0.08 -0.04 1.90 1.62 3clyA1 ARG 1649 HB3 -0.04 0.01 -0.09 -0.04 1.80 1.64 3clyA1 ARG 1649 HG2 -0.10 0.26 -0.52 -0.04 1.67 1.27 3clyA1 ARG 1649 HG3 -0.12 -0.04 -0.15 -0.04 1.67 1.32 3clyA1 ARG 1649 HD2 -0.05 -0.08 -0.03 -0.04 3.22 3.03 3clyA1 ARG 1649 HD3 -0.05 0.19 0.00 -0.04 3.22 3.33 3clyA1 ASP 1650 H -0.01 0.21 0.12 -0.55 8.40 8.17 3clyA1 ASP 1650 HA 0.01 0.17 0.77 -0.75 4.63 4.82 3clyA1 ASP 1650 HB2 -0.01 0.07 0.08 -0.04 2.71 2.80 3clyA1 ASP 1650 HB3 -0.01 -0.01 0.23 -0.04 2.70 2.87 3clyA1 ILE 1651 H 0.02 0.56 0.30 -0.55 8.25 8.57 3clyA1 ILE 1651 HA -0.00 0.19 1.01 -0.75 4.18 4.62 3clyA1 ILE 1651 HB -0.02 -0.20 0.17 -0.04 1.89 1.80 3clyA1 ILE 1651 HG12 -0.05 0.06 -0.11 -0.04 1.49 1.35 3clyA1 ILE 1651 HG13 -0.01 0.08 -0.05 -0.04 1.21 1.19 3clyA1 ILE 1651 HG23 -0.03 0.03 -0.28 -0.04 0.93 0.62 3clyA1 ILE 1651 HD13 -0.37 -0.00 -0.07 -0.04 0.88 0.40 3clyA1 ASN 1652 H 0.01 0.16 -0.23 -0.55 8.53 7.93 3clyA1 ASN 1652 HA 0.03 0.13 0.53 -0.75 4.76 4.70 3clyA1 ASN 1652 HB2 0.01 -0.04 0.09 -0.04 2.88 2.90 3clyA1 ASN 1652 HB3 0.01 0.01 -0.03 -0.04 2.79 2.74 3clyA1 ASN 1652 HD21 0.01 0.50 0.10 -0.04 7.03 7.59 3clyA1 ASN 1652 HD22 0.01 -0.16 0.04 -0.04 7.74 7.59 3clyA1 ASN 1653 H 0.01 0.07 -0.14 -0.55 8.53 7.92 3clyA1 ASN 1653 HA 0.01 0.26 0.86 -0.75 4.76 5.14 3clyA1 ASN 1653 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 3clyA1 ASN 1653 HB3 0.01 0.03 0.06 -0.04 2.79 2.84 3clyA1 ASN 1653 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 3clyA1 ASN 1653 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 3clyA1 ILE 1654 H 0.01 -0.03 -0.19 -0.55 8.25 7.49 3clyA1 ILE 1654 HA 0.01 0.27 1.01 -0.75 4.18 4.72 3clyA1 ILE 1654 HB 0.01 0.04 0.08 -0.04 1.89 1.98 3clyA1 ILE 1654 HG12 0.00 -0.15 0.07 -0.04 1.49 1.37 3clyA1 ILE 1654 HG13 0.00 -0.02 -0.01 -0.04 1.21 1.15 3clyA1 ILE 1654 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 3clyA1 ILE 1654 HD13 0.00 0.04 0.02 -0.04 0.88 0.89 3clyA1 ASP 1655 H 0.01 0.36 -0.02 -0.55 8.40 8.21 3clyA1 ASP 1655 HA 0.02 0.11 0.26 -0.75 4.63 4.27 3clyA1 ASP 1655 HB2 0.02 0.29 0.14 -0.04 2.71 3.11 3clyA1 ASP 1655 HB3 0.03 -0.09 0.09 -0.04 2.70 2.69 3clyA1 LYS 1658 HA 0.15 0.26 0.45 -0.75 4.32 4.42 3clyA1 LYS 1658 HB2 0.05 -0.08 0.07 -0.04 1.87 1.86 3clyA1 LYS 1658 HB3 0.04 -0.10 0.10 -0.04 1.79 1.78 3clyA1 LYS 1658 HG2 0.04 -0.04 -0.28 -0.04 1.46 1.14 3clyA1 LYS 1658 HG3 0.05 0.24 -0.02 -0.04 1.46 1.69 3clyA1 LYS 1658 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 3clyA1 LYS 1658 HD3 0.02 -0.10 -0.04 -0.04 1.68 1.53 3clyA1 LYS 1658 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 3clyA1 LYS 1658 HE3 0.02 0.24 -0.01 -0.04 2.99 3.20 3clyA1 LYS 1659 H 0.17 0.22 0.18 -0.55 8.42 8.44 3clyA1 LYS 1659 HA 0.02 0.06 0.73 -0.75 4.32 4.38 3clyA1 LYS 1659 HB2 0.02 -0.15 0.02 -0.04 1.87 1.72 3clyA1 LYS 1659 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 3clyA1 LYS 1659 HG2 0.26 0.07 0.09 -0.04 1.46 1.83 3clyA1 LYS 1659 HG3 0.10 0.04 -0.19 -0.04 1.46 1.37 3clyA1 LYS 1659 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 3clyA1 LYS 1659 HD3 0.19 0.01 -0.11 -0.04 1.68 1.73 3clyA1 LYS 1659 HE2 0.04 0.03 -0.24 -0.04 2.99 2.78 3clyA1 LYS 1659 HE3 0.05 0.04 -0.32 -0.04 2.99 2.72 3clyA1 THR 1660 H 0.02 -0.10 0.25 -0.55 8.28 7.90 3clyA1 THR 1660 HA 0.02 0.24 0.81 -0.75 4.39 4.71 3clyA1 THR 1660 HB 0.01 -0.06 0.02 -0.04 4.32 4.25 3clyA1 THR 1660 HG23 0.01 -0.01 0.08 -0.04 1.22 1.26 3clyA1 THR 1661 H 0.01 -0.19 0.13 -0.55 8.28 7.69 3clyA1 THR 1661 HA 0.00 0.09 0.46 -0.75 4.39 4.19 3clyA1 THR 1661 HB -0.00 -0.09 0.22 -0.04 4.32 4.41 3clyA1 THR 1661 HG23 -0.00 -0.01 0.08 -0.04 1.22 1.25 3clyA1 ASN 1662 H 0.00 0.15 0.14 -0.55 8.53 8.28 3clyA1 ASN 1662 HA 0.02 0.22 0.50 -0.75 4.76 4.74 3clyA1 GLY 1663 H 0.01 0.10 0.08 -0.55 8.43 8.07 3clyA1 GLY 1663 HA2 0.00 -0.07 0.35 -0.51 4.01 3.79 3clyA1 GLY 1663 HA3 0.00 0.26 0.85 -0.51 4.01 4.61 3clyA1 ARG 1664 H 0.01 0.07 0.13 -0.55 8.46 8.12 3clyA1 ARG 1664 HA 0.04 0.06 0.54 -0.75 4.34 4.23 3clyA1 LEU 1665 H 0.07 0.16 0.21 -0.55 8.37 8.26 3clyA1 LEU 1665 HA 0.05 0.25 0.82 -0.75 4.35 4.72 3clyA1 LEU 1665 HB2 0.10 -0.05 -0.02 -0.04 1.64 1.62 3clyA1 LEU 1665 HB3 0.11 0.04 -0.08 -0.04 1.64 1.66 3clyA1 LEU 1665 HG 0.05 0.06 -0.73 -0.04 1.64 0.97 3clyA1 LEU 1665 HD13 0.12 -0.00 -0.15 -0.04 0.93 0.85 3clyA1 LEU 1665 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 3clyA1 PRO 1666 HA 0.19 0.06 0.47 -0.51 4.44 4.64 3clyA1 PRO 1666 HB2 0.18 -0.03 0.10 -0.04 2.28 2.50 3clyA1 PRO 1666 HB3 -0.04 0.04 0.05 -0.04 2.02 2.02 3clyA1 PRO 1666 HG2 0.17 0.01 -0.02 -0.04 2.03 2.16 3clyA1 PRO 1666 HG3 0.05 0.12 0.09 -0.04 2.03 2.25 3clyA1 PRO 1666 HD2 0.09 0.17 0.11 -0.04 3.68 4.01 3clyA1 PRO 1666 HD3 0.04 0.15 0.11 -0.04 3.65 3.91 3clyA1 VAL 1667 H 0.12 0.52 0.04 -0.55 8.24 8.38 3clyA1 VAL 1667 HA -0.00 0.07 0.20 -0.75 4.13 3.64 3clyA1 VAL 1667 HB -0.28 0.04 0.03 -0.04 2.12 1.87 3clyA1 VAL 1667 HG13 0.12 0.05 0.06 -0.04 0.97 1.17 3clyA1 VAL 1667 HG23 -0.16 -0.01 -0.10 -0.04 0.95 0.64 3clyA1 LYS 1668 H 0.17 0.05 -0.23 -0.55 8.42 7.86 3clyA1 LYS 1668 HA -0.19 0.14 0.38 -0.75 4.32 3.89 3clyA1 LYS 1668 HB2 -0.12 -0.07 0.02 -0.04 1.87 1.66 3clyA1 LYS 1668 HB3 -0.52 0.02 0.02 -0.04 1.79 1.27 3clyA1 LYS 1668 HG2 -0.26 0.04 -0.02 -0.04 1.46 1.17 3clyA1 LYS 1668 HG3 -0.10 -0.11 0.01 -0.04 1.46 1.21 3clyA1 LYS 1668 HD2 -0.05 -0.09 -0.02 -0.04 1.69 1.49 3clyA1 LYS 1668 HD3 -0.09 0.12 -0.12 -0.04 1.68 1.56 3clyA1 LYS 1668 HE2 -0.14 -0.06 -0.06 -0.04 2.99 2.69 3clyA1 LYS 1668 HE3 -0.06 -0.22 -0.04 -0.04 2.99 2.63 3clyA1 TRP 1669 H 0.45 0.51 -0.48 -0.55 7.97 7.91 3clyA1 TRP 1669 HA 0.24 0.15 0.82 -0.75 4.62 5.07 3clyA1 TRP 1669 HB2 0.11 0.08 0.01 -0.04 3.23 3.39 3clyA1 TRP 1669 HB3 0.17 -0.01 0.09 -0.04 3.23 3.45 3clyA1 TRP 1669 HD1 0.14 0.14 0.11 -0.04 7.22 7.57 3clyA1 TRP 1669 HE1 0.11 -0.14 -0.02 -0.04 10.20 10.11 3clyA1 TRP 1669 HE3 0.06 -0.01 -0.18 -0.04 7.59 7.43 3clyA1 TRP 1669 HZ2 0.10 -0.02 0.00 -0.04 7.44 7.48 3clyA1 TRP 1669 HZ3 0.05 -0.03 -0.06 -0.04 7.13 7.05 3clyA1 TRP 1669 HH2 0.07 0.01 -0.03 -0.04 7.19 7.21 3clyA1 MET 1670 H 0.11 0.40 -0.13 -0.55 8.47 8.31 3clyA1 MET 1670 HA 0.07 0.07 0.81 -0.75 4.52 4.71 3clyA1 MET 1670 HB2 -0.12 0.07 0.05 -0.04 2.15 2.11 3clyA1 MET 1670 HB3 -0.18 -0.02 -0.10 -0.04 2.03 1.69 3clyA1 MET 1670 HG2 0.18 -0.01 -0.14 -0.04 2.63 2.61 3clyA1 MET 1670 HG3 0.18 0.09 -0.28 -0.04 2.56 2.51 3clyA1 MET 1670 HE3 0.06 0.01 -0.24 -0.04 2.10 1.89 3clyA1 ALA 1671 H -0.31 0.07 0.19 -0.55 8.40 7.81 3clyA1 ALA 1671 HA -2.65 0.23 0.44 -0.75 4.34 1.61 3clyA1 ALA 1671 HB3 -0.30 0.01 0.19 -0.04 1.41 1.26 3clyA1 PRO 1672 HA -0.83 0.08 0.42 -0.51 4.44 3.60 3clyA1 PRO 1672 HB2 -0.18 0.02 0.09 -0.04 2.28 2.18 3clyA1 PRO 1672 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 3clyA1 PRO 1672 HG2 -0.27 0.14 0.09 -0.04 2.03 1.94 3clyA1 PRO 1672 HG3 -0.53 0.08 0.10 -0.04 2.03 1.63 3clyA1 PRO 1672 HD2 -0.91 0.12 0.20 -0.04 3.68 3.05 3clyA1 PRO 1672 HD3 -3.04 0.21 0.24 -0.04 3.65 1.02 3clyA1 GLU 1673 H -0.29 0.19 -0.14 -0.55 8.60 7.81 3clyA1 GLU 1673 HA -0.09 0.07 0.44 -0.75 4.29 3.96 3clyA1 GLU 1673 HB2 -0.08 0.03 0.07 -0.04 2.09 2.07 3clyA1 GLU 1673 HB3 -0.07 0.07 0.10 -0.04 1.99 2.04 3clyA1 GLU 1673 HG2 -0.21 0.15 -0.13 -0.04 2.34 2.11 3clyA1 GLU 1673 HG3 -0.08 -0.00 -0.09 -0.04 2.34 2.13 3clyA1 ALA 1674 H -0.41 0.21 -0.35 -0.55 8.40 7.30 3clyA1 ALA 1674 HA -0.62 0.05 0.41 -0.75 4.34 3.43 3clyA1 ALA 1674 HB3 -0.78 0.02 -0.00 -0.04 1.41 0.60 3clyA1 LEU 1675 H -0.49 0.41 -0.14 -0.55 8.37 7.59 3clyA1 LEU 1675 HA -0.18 0.06 0.42 -0.75 4.35 3.89 3clyA1 LEU 1675 HB2 -1.05 0.04 0.13 -0.04 1.64 0.71 3clyA1 LEU 1675 HB3 -0.54 -0.04 -0.05 -0.04 1.64 0.97 3clyA1 LEU 1675 HG -0.43 0.02 -0.20 -0.04 1.64 0.99 3clyA1 LEU 1675 HD13 -0.62 0.02 -0.10 -0.04 0.93 0.19 3clyA1 LEU 1675 HD23 -0.17 -0.03 -0.03 -0.04 0.89 0.62 3clyA1 PHE 1676 H -0.43 0.79 0.11 -0.55 8.34 8.25 3clyA1 PHE 1676 HA -0.02 0.14 0.67 -0.75 4.62 4.66 3clyA1 PHE 1676 HB2 -0.07 0.01 0.06 -0.04 3.15 3.11 3clyA1 PHE 1676 HB3 -0.03 -0.03 0.03 -0.04 3.06 2.99 3clyA1 PHE 1676 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.15 3clyA1 PHE 1676 HE2 0.12 -0.02 -0.07 -0.04 7.38 7.36 3clyA1 PHE 1676 HZ -0.02 0.07 0.06 -0.04 7.32 7.39 3clyA1 ASP 1677 H -0.04 0.23 -0.03 -0.55 8.40 8.01 3clyA1 ASP 1677 HA 0.03 0.20 0.89 -0.75 4.63 4.99 3clyA1 ASP 1677 HB2 -0.04 0.10 0.17 -0.04 2.71 2.90 3clyA1 ASP 1677 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.77 3clyA1 ARG 1678 H -0.10 0.08 -0.46 -0.55 8.46 7.43 3clyA1 ARG 1678 HA -0.10 0.29 0.34 -0.75 4.34 4.12 3clyA1 VAL 1679 H -0.19 0.38 -0.23 -0.55 8.24 7.65 3clyA1 VAL 1679 HA 0.03 0.23 0.92 -0.75 4.13 4.56 3clyA1 VAL 1679 HB -0.08 -0.09 -0.06 -0.04 2.12 1.85 3clyA1 VAL 1679 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 3clyA1 VAL 1679 HG23 -0.01 0.08 -0.13 -0.04 0.95 0.84 3clyA1 TYR 1680 H 0.21 0.36 0.23 -0.55 8.29 8.54 3clyA1 TYR 1680 HA -0.01 0.05 0.92 -0.75 4.56 4.77 3clyA1 TYR 1680 HB2 -0.01 0.09 -0.00 -0.04 3.06 3.09 3clyA1 TYR 1680 HB3 0.01 -0.08 -0.04 -0.04 2.98 2.83 3clyA1 TYR 1680 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 3clyA1 TYR 1680 HE2 -0.00 0.03 -0.10 -0.04 6.85 6.74 3clyA1 THR 1681 H 0.10 0.09 0.23 -0.55 8.28 8.15 3clyA1 THR 1681 HA -0.07 0.32 0.67 -0.75 4.39 4.56 3clyA1 THR 1681 HB -0.01 0.02 0.20 -0.04 4.32 4.49 3clyA1 THR 1681 HG23 0.01 0.06 -0.28 -0.04 1.22 0.97 3clyA1 HIS 1682 H -0.15 0.34 0.17 -0.55 8.41 8.22 3clyA1 HIS 1682 HA 0.19 0.08 0.51 -0.75 4.63 4.66 3clyA1 HIS 1682 HB2 0.07 0.04 0.14 -0.04 3.26 3.46 3clyA1 HIS 1682 HB3 0.16 -0.02 0.12 -0.04 3.20 3.42 3clyA1 HIS 1682 HD2 0.05 0.03 0.08 -0.04 6.97 7.08 3clyA1 HIS 1682 HE1 0.05 -0.00 -0.18 -0.04 7.75 7.57 3clyA1 GLN 1683 H 0.11 0.13 -0.15 -0.55 8.47 8.01 3clyA1 GLN 1683 HA 0.03 0.17 0.47 -0.75 4.36 4.28 3clyA1 GLN 1683 HB2 0.06 -0.07 0.01 -0.04 2.15 2.11 3clyA1 GLN 1683 HB3 0.08 0.11 0.04 -0.04 2.02 2.21 3clyA1 GLN 1683 HG2 0.03 0.34 -0.21 -0.04 2.40 2.52 3clyA1 GLN 1683 HG3 0.02 0.02 -0.03 -0.04 2.39 2.36 3clyA1 GLN 1683 HE21 0.04 0.02 -0.02 -0.04 6.97 6.97 3clyA1 GLN 1683 HE22 0.02 0.05 -0.13 -0.04 7.69 7.59 3clyA1 SER 1684 H 0.11 0.12 -0.31 -0.55 8.46 7.83 3clyA1 SER 1684 HA 0.16 0.16 0.68 -0.75 4.49 4.73 3clyA1 SER 1684 HB2 0.03 -0.01 0.18 -0.04 3.95 4.11 3clyA1 SER 1684 HB3 -0.01 0.08 0.17 -0.04 3.93 4.13 3clyA1 ASP 1685 H 0.24 0.34 -0.15 -0.55 8.40 8.28 3clyA1 ASP 1685 HA 0.33 0.01 0.55 -0.75 4.63 4.77 3clyA1 ASP 1685 HB2 0.43 0.19 0.30 -0.04 2.71 3.59 3clyA1 ASP 1685 HB3 0.58 0.02 0.05 -0.04 2.70 3.30 3clyA1 VAL 1686 H 0.14 0.36 -0.16 -0.55 8.24 8.03 3clyA1 VAL 1686 HA -0.14 -0.04 0.41 -0.75 4.13 3.61 3clyA1 VAL 1686 HB -0.02 0.17 0.23 -0.04 2.12 2.46 3clyA1 VAL 1686 HG13 -0.12 0.05 -0.08 -0.04 0.97 0.79 3clyA1 VAL 1686 HG23 -0.77 0.06 0.04 -0.04 0.95 0.24 3clyA1 TRP 1687 H 0.39 0.32 -0.17 -0.55 7.97 7.96 3clyA1 TRP 1687 HA 0.32 0.30 0.40 -0.75 4.62 4.88 3clyA1 TRP 1687 HB2 0.17 0.09 0.22 -0.04 3.23 3.67 3clyA1 TRP 1687 HB3 0.17 0.03 0.24 -0.04 3.23 3.63 3clyA1 TRP 1687 HD1 0.19 0.16 -0.65 -0.04 7.22 6.88 3clyA1 TRP 1687 HE1 -0.14 0.04 -0.37 -0.04 10.20 9.70 3clyA1 TRP 1687 HE3 0.18 0.11 0.04 -0.04 7.59 7.87 3clyA1 TRP 1687 HZ2 -0.32 -0.00 -0.04 -0.04 7.44 7.04 3clyA1 TRP 1687 HZ3 0.09 0.17 -0.14 -0.04 7.13 7.22 3clyA1 TRP 1687 HH2 -0.10 0.07 0.01 -0.04 7.19 7.13 3clyA1 SER 1688 H 0.53 0.35 -0.19 -0.55 8.46 8.61 3clyA1 SER 1688 HA 0.59 0.13 0.48 -0.75 4.49 4.93 3clyA1 SER 1688 HB2 0.42 0.08 0.21 -0.04 3.95 4.63 3clyA1 SER 1688 HB3 0.38 -0.01 0.20 -0.04 3.93 4.47 3clyA1 PHE 1689 H 0.48 0.51 -0.28 -0.55 8.34 8.50 3clyA1 PHE 1689 HA 0.21 -0.07 0.39 -0.75 4.62 4.39 3clyA1 PHE 1689 HB2 0.46 -0.02 0.10 -0.04 3.15 3.65 3clyA1 PHE 1689 HB3 0.16 0.24 0.16 -0.04 3.06 3.58 3clyA1 PHE 1689 HD2 0.10 0.04 -0.15 -0.04 7.28 7.23 3clyA1 PHE 1689 HE2 0.06 -0.04 -0.21 -0.04 7.38 7.15 3clyA1 PHE 1689 HZ 0.09 0.12 -0.03 -0.04 7.32 7.45 3clyA1 GLY 1690 H 0.19 0.60 -0.18 -0.55 8.43 8.49 3clyA1 GLY 1690 HA2 -0.23 -0.05 0.45 -0.51 4.01 3.67 3clyA1 GLY 1690 HA3 -0.56 0.18 0.31 -0.51 4.01 3.43 3clyA1 VAL 1691 H 0.39 0.48 -0.16 -0.55 8.24 8.40 3clyA1 VAL 1691 HA 0.41 0.01 0.45 -0.75 4.13 4.24 3clyA1 VAL 1691 HB 0.30 0.16 0.17 -0.04 2.12 2.70 3clyA1 VAL 1691 HG13 -0.60 -0.04 -0.02 -0.04 0.97 0.27 3clyA1 VAL 1691 HG23 0.05 0.06 0.05 -0.04 0.95 1.07 3clyA1 LEU 1692 H 0.20 0.55 -0.25 -0.55 8.37 8.33 3clyA1 LEU 1692 HA 0.25 -0.10 0.39 -0.75 4.35 4.14 3clyA1 LEU 1692 HB2 0.12 0.03 -0.05 -0.04 1.64 1.71 3clyA1 LEU 1692 HB3 -0.21 0.24 0.13 -0.04 1.64 1.76 3clyA1 LEU 1692 HG -0.15 0.01 -0.28 -0.04 1.64 1.18 3clyA1 LEU 1692 HD13 0.04 -0.06 -0.15 -0.04 0.93 0.72 3clyA1 LEU 1692 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.64 3clyA1 MET 1693 H -0.13 0.63 -0.17 -0.55 8.47 8.25 3clyA1 MET 1693 HA -0.04 -0.03 0.39 -0.75 4.52 4.09 3clyA1 MET 1693 HB2 -0.06 0.25 0.19 -0.04 2.15 2.49 3clyA1 MET 1693 HB3 0.11 -0.07 -0.02 -0.04 2.03 2.00 3clyA1 MET 1693 HG2 -0.10 -0.09 0.01 -0.04 2.63 2.41 3clyA1 MET 1693 HG3 -0.61 0.20 0.02 -0.04 2.56 2.13 3clyA1 MET 1693 HE3 0.06 -0.02 -0.02 -0.04 2.10 2.08 3clyA1 TRP 1694 H 0.34 0.50 -0.28 -0.55 7.97 7.99 3clyA1 TRP 1694 HA 0.15 -0.01 0.35 -0.75 4.62 4.35 3clyA1 TRP 1694 HB2 0.27 0.08 0.11 -0.04 3.23 3.64 3clyA1 TRP 1694 HB3 0.09 0.18 0.13 -0.04 3.23 3.59 3clyA1 TRP 1694 HD1 0.25 0.04 -0.04 -0.04 7.22 7.42 3clyA1 TRP 1694 HE1 0.01 0.26 -0.07 -0.04 10.20 10.35 3clyA1 TRP 1694 HE3 -0.02 0.09 -0.42 -0.04 7.59 7.20 3clyA1 TRP 1694 HZ2 -0.04 0.00 -0.06 -0.04 7.44 7.30 3clyA1 TRP 1694 HZ3 -0.03 -0.06 -1.03 -0.04 7.13 5.97 3clyA1 TRP 1694 HH2 -0.03 0.08 -0.16 -0.04 7.19 7.04 3clyA1 GLU 1695 H 0.37 0.52 -0.16 -0.55 8.60 8.78 3clyA1 GLU 1695 HA 0.19 0.04 0.33 -0.75 4.29 4.10 3clyA1 GLU 1695 HB2 0.21 0.11 0.15 -0.04 2.09 2.52 3clyA1 GLU 1695 HB3 0.19 -0.12 -0.00 -0.04 1.99 2.02 3clyA1 GLU 1695 HG2 0.45 0.20 0.03 -0.04 2.34 2.98 3clyA1 GLU 1695 HG3 0.43 0.25 0.04 -0.04 2.34 3.02 3clyA1 ILE 1696 H 0.01 0.61 -0.20 -0.55 8.25 8.12 3clyA1 ILE 1696 HA -0.12 -0.01 0.42 -0.75 4.18 3.71 3clyA1 ILE 1696 HB -0.24 0.14 0.18 -0.04 1.89 1.92 3clyA1 ILE 1696 HG12 -0.09 -0.07 -0.03 -0.04 1.49 1.26 3clyA1 ILE 1696 HG13 -0.06 0.23 0.04 -0.04 1.21 1.38 3clyA1 ILE 1696 HG23 -0.50 -0.00 -0.11 -0.04 0.93 0.28 3clyA1 ILE 1696 HD13 -0.13 -0.03 -0.14 -0.04 0.88 0.54 3clyA1 PHE 1697 H -0.02 0.67 -0.06 -0.55 8.34 8.38 3clyA1 PHE 1697 HA -0.09 0.10 0.46 -0.75 4.62 4.33 3clyA1 PHE 1697 HB2 -0.15 0.13 0.05 -0.04 3.15 3.14 3clyA1 PHE 1697 HB3 -0.12 -0.11 -0.07 -0.04 3.06 2.72 3clyA1 PHE 1697 HD2 -0.01 0.17 -0.10 -0.04 7.28 7.30 3clyA1 PHE 1697 HE2 -0.06 -0.00 -0.03 -0.04 7.38 7.25 3clyA1 PHE 1697 HZ -0.14 -0.05 -0.14 -0.04 7.32 6.96 3clyA1 THR 1698 H -0.27 0.35 -0.51 -0.55 8.28 7.30 3clyA1 THR 1698 HA -0.27 0.06 0.75 -0.75 4.39 4.18 3clyA1 THR 1698 HB -0.43 -0.04 0.10 -0.04 4.32 3.91 3clyA1 THR 1698 HG23 -1.45 0.00 -0.05 -0.04 1.22 -0.32 3clyA1 LEU 1699 H -0.15 0.34 -0.49 -0.55 8.37 7.52 3clyA1 LEU 1699 HA -0.10 0.08 0.31 -0.75 4.35 3.88 3clyA1 LEU 1699 HB2 -0.08 0.12 -0.15 -0.04 1.64 1.49 3clyA1 LEU 1699 HB3 -0.07 0.06 0.02 -0.04 1.64 1.61 3clyA1 LEU 1699 HG -0.07 0.00 -0.07 -0.04 1.64 1.47 3clyA1 LEU 1699 HD13 -0.10 0.04 -0.00 -0.04 0.93 0.83 3clyA1 LEU 1699 HD23 -0.07 -0.03 -0.31 -0.04 0.89 0.43 3clyA1 GLY 1700 H -0.04 0.65 0.08 -0.55 8.43 8.57 3clyA1 GLY 1700 HA2 0.06 -0.13 0.25 -0.51 4.01 3.68 3clyA1 GLY 1700 HA3 0.02 0.12 0.58 -0.51 4.01 4.22 3clyA1 GLY 1701 H -0.05 0.06 -0.20 -0.55 8.43 7.70 3clyA1 GLY 1701 HA2 0.08 0.12 0.45 -0.51 4.01 4.16 3clyA1 GLY 1701 HA3 -0.00 0.03 0.19 -0.51 4.01 3.72 3clyA1 SER 1702 H 0.25 0.13 0.09 -0.55 8.46 8.39 3clyA1 SER 1702 HA 0.27 0.15 0.74 -0.75 4.49 4.89 3clyA1 SER 1702 HB2 0.16 -0.00 0.02 -0.04 3.95 4.09 3clyA1 SER 1702 HB3 0.14 -0.06 0.08 -0.04 3.93 4.06 3clyA1 PRO 1703 HA -1.36 -0.01 0.33 -0.51 4.44 2.90 3clyA1 PRO 1703 HB2 -0.67 0.00 -0.01 -0.04 2.28 1.57 3clyA1 PRO 1703 HB3 -0.94 0.08 0.06 -0.04 2.02 1.17 3clyA1 PRO 1703 HG2 -1.29 0.00 -0.00 -0.04 2.03 0.70 3clyA1 PRO 1703 HG3 -0.23 0.06 0.01 -0.04 2.03 1.84 3clyA1 PRO 1703 HD2 -0.17 0.04 0.13 -0.04 3.68 3.64 3clyA1 PRO 1703 HD3 0.23 0.25 0.24 -0.04 3.65 4.33 3clyA1 TYR 1704 H -1.27 0.07 0.12 -0.55 8.29 6.67 3clyA1 TYR 1704 HA -0.27 -0.00 0.32 -0.75 4.56 3.85 3clyA1 TYR 1704 HB2 -0.25 0.14 0.01 -0.04 3.06 2.91 3clyA1 TYR 1704 HB3 -0.18 -0.02 0.08 -0.04 2.98 2.82 3clyA1 TYR 1704 HD2 -0.25 0.00 -0.18 -0.04 7.15 6.68 3clyA1 TYR 1704 HE2 -0.36 0.17 -0.07 -0.04 6.85 6.55 3clyA1 PRO 1705 HA 0.05 0.00 0.35 -0.51 4.44 4.33 3clyA1 PRO 1705 HB2 0.10 0.01 -0.03 -0.04 2.28 2.31 3clyA1 PRO 1705 HB3 0.18 0.07 0.09 -0.04 2.02 2.31 3clyA1 PRO 1705 HG2 0.08 0.01 0.05 -0.04 2.03 2.14 3clyA1 PRO 1705 HG3 0.23 0.03 0.04 -0.04 2.03 2.29 3clyA1 PRO 1705 HD2 -0.16 -0.01 0.17 -0.04 3.68 3.64 3clyA1 PRO 1705 HD3 -0.12 0.19 0.09 -0.04 3.65 3.77 3clyA1 GLY 1706 H 0.04 0.12 0.12 -0.55 8.43 8.17 3clyA1 GLY 1706 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 3clyA1 GLY 1706 HA3 0.02 0.09 0.43 -0.51 4.01 4.04 3clyA1 ILE 1707 H 0.01 0.47 -0.47 -0.55 8.25 7.71 3clyA1 ILE 1707 HA -0.02 0.17 0.82 -0.75 4.18 4.39 3clyA1 ILE 1707 HB -0.03 0.18 0.09 -0.04 1.89 2.09 3clyA1 ILE 1707 HG12 -0.07 -0.03 -0.15 -0.04 1.49 1.21 3clyA1 ILE 1707 HG13 -0.01 0.17 -0.30 -0.04 1.21 1.03 3clyA1 ILE 1707 HG23 -0.12 -0.01 -0.26 -0.04 0.93 0.51 3clyA1 ILE 1707 HD13 -0.09 -0.04 -0.11 -0.04 0.88 0.61 3clyA1 PRO 1708 HA 0.02 0.04 0.41 -0.51 4.44 4.39 3clyA1 PRO 1708 HB2 0.01 -0.12 0.06 -0.04 2.28 2.20 3clyA1 PRO 1708 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 3clyA1 PRO 1708 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 3clyA1 PRO 1708 HG3 0.01 0.07 0.05 -0.04 2.03 2.13 3clyA1 PRO 1708 HD2 -0.01 0.03 0.21 -0.04 3.68 3.86 3clyA1 PRO 1708 HD3 -0.00 0.52 0.33 -0.04 3.65 4.45 3clyA1 VAL 1709 H 0.03 0.15 0.19 -0.55 8.24 8.06 3clyA1 VAL 1709 HA -0.07 0.15 0.35 -0.75 4.13 3.81 3clyA1 VAL 1709 HB 0.07 -0.04 0.13 -0.04 2.12 2.24 3clyA1 VAL 1709 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 3clyA1 VAL 1709 HG23 0.06 0.02 0.10 -0.04 0.95 1.09 3clyA1 GLU 1710 H 0.07 0.07 -0.25 -0.55 8.60 7.95 3clyA1 GLU 1710 HA 0.34 0.08 0.37 -0.75 4.29 4.33 3clyA1 GLU 1711 H 0.02 0.52 -0.40 -0.55 8.60 8.20 3clyA1 GLU 1711 HA 0.05 0.08 0.58 -0.75 4.29 4.25 3clyA1 LEU 1712 H -0.09 0.45 -0.26 -0.55 8.37 7.92 3clyA1 LEU 1712 HA -0.24 0.03 0.33 -0.75 4.35 3.71 3clyA1 LEU 1712 HB2 -0.36 0.05 0.04 -0.04 1.64 1.33 3clyA1 LEU 1712 HB3 -0.49 0.09 0.08 -0.04 1.64 1.27 3clyA1 LEU 1712 HG -0.52 -0.03 -0.26 -0.04 1.64 0.79 3clyA1 LEU 1712 HD13 -0.96 -0.00 -0.04 -0.04 0.93 -0.11 3clyA1 LEU 1712 HD23 -0.58 0.01 -0.13 -0.04 0.89 0.15 3clyA1 PHE 1713 H 0.01 0.24 -0.22 -0.55 8.34 7.81 3clyA1 PHE 1713 HA 0.12 0.05 0.29 -0.75 4.62 4.34 3clyA1 PHE 1713 HB2 0.03 0.03 0.04 -0.04 3.15 3.21 3clyA1 PHE 1713 HB3 0.16 0.02 -0.02 -0.04 3.06 3.18 3clyA1 PHE 1713 HD2 0.13 0.11 0.01 -0.04 7.28 7.49 3clyA1 PHE 1713 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 3clyA1 PHE 1713 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 3clyA1 LYS 1714 H 0.13 0.21 -0.26 -0.55 8.42 7.95 3clyA1 LYS 1714 HA 0.02 0.05 0.43 -0.75 4.32 4.07 3clyA1 LYS 1714 HB2 0.03 -0.01 0.09 -0.04 1.87 1.93 3clyA1 LYS 1714 HB3 0.00 0.09 0.08 -0.04 1.79 1.92 3clyA1 LYS 1714 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.30 3clyA1 LYS 1714 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.42 3clyA1 LYS 1714 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.62 3clyA1 LYS 1714 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3clyA1 LYS 1714 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3clyA1 LYS 1714 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 3clyA1 LEU 1715 H -0.04 0.33 -0.13 -0.55 8.37 7.98 3clyA1 LEU 1715 HA -0.03 0.02 0.38 -0.75 4.35 3.96 3clyA1 LEU 1715 HB2 -0.16 0.15 0.15 -0.04 1.64 1.74 3clyA1 LEU 1715 HB3 -0.15 -0.06 -0.03 -0.04 1.64 1.37 3clyA1 LEU 1715 HG -0.12 0.09 0.04 -0.04 1.64 1.61 3clyA1 LEU 1715 HD13 -0.32 -0.02 -0.11 -0.04 0.93 0.45 3clyA1 LEU 1715 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.60 3clyA1 LEU 1716 H -0.01 0.63 -0.13 -0.55 8.37 8.31 3clyA1 LEU 1716 HA 0.07 0.09 0.44 -0.75 4.35 4.20 3clyA1 LEU 1716 HB2 0.16 0.09 0.10 -0.04 1.64 1.95 3clyA1 LEU 1716 HB3 0.10 -0.04 -0.00 -0.04 1.64 1.65 3clyA1 LEU 1716 HG -0.23 0.03 -0.04 -0.04 1.64 1.35 3clyA1 LEU 1716 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.40 3clyA1 LEU 1716 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 3clyA1 LYS 1717 H 0.08 0.48 -0.13 -0.55 8.42 8.30 3clyA1 LYS 1717 HA -0.02 0.01 0.45 -0.75 4.32 4.00 3clyA1 LYS 1717 HB2 -0.06 0.13 0.19 -0.04 1.87 2.08 3clyA1 LYS 1717 HB3 -0.11 -0.06 0.05 -0.04 1.79 1.64 3clyA1 LYS 1717 HG2 -0.52 0.06 0.08 -0.04 1.46 1.03 3clyA1 LYS 1717 HG3 -0.34 -0.06 0.02 -0.04 1.46 1.04 3clyA1 LYS 1717 HD2 -0.29 -0.02 0.05 -0.04 1.69 1.39 3clyA1 LYS 1717 HD3 -0.41 0.00 0.05 -0.04 1.68 1.29 3clyA1 LYS 1717 HE2 -2.25 -0.01 -0.00 -0.04 2.99 0.68 3clyA1 LYS 1717 HE3 -0.66 -0.01 0.00 -0.04 2.99 2.28 3clyA1 GLU 1718 H 0.03 0.30 -0.56 -0.55 8.60 7.82 3clyA1 GLU 1718 HA 0.01 0.06 0.62 -0.75 4.29 4.23 3clyA1 GLU 1718 HB2 0.03 0.12 0.18 -0.04 2.09 2.37 3clyA1 GLU 1718 HB3 0.03 -0.08 0.11 -0.04 1.99 2.01 3clyA1 GLU 1718 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 3clyA1 GLU 1718 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 3clyA1 GLY 1719 H 0.07 0.51 -0.39 -0.55 8.43 8.08 3clyA1 GLY 1719 HA2 0.08 0.04 0.32 -0.51 4.01 3.94 3clyA1 GLY 1719 HA3 0.05 0.01 0.51 -0.51 4.01 4.08 3clyA1 HIS 1720 H 0.14 0.45 -0.08 -0.55 8.41 8.38 3clyA1 HIS 1720 HA 0.02 0.01 0.33 -0.75 4.63 4.24 3clyA1 HIS 1720 HB2 -0.01 0.02 0.01 -0.04 3.26 3.24 3clyA1 HIS 1720 HB3 -0.03 -0.08 -0.23 -0.04 3.20 2.81 3clyA1 HIS 1720 HD2 0.05 -0.04 -0.28 -0.04 6.97 6.66 3clyA1 HIS 1720 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 3clyA1 ARG 1721 H -0.61 0.23 0.17 -0.55 8.46 7.70 3clyA1 ARG 1721 HA -0.38 0.10 0.70 -0.75 4.34 4.00 3clyA1 ARG 1721 HB2 -0.07 -0.05 0.02 -0.04 1.90 1.75 3clyA1 ARG 1721 HB3 -0.02 0.01 0.01 -0.04 1.80 1.75 3clyA1 ARG 1721 HG2 -0.03 0.21 -0.52 -0.04 1.67 1.28 3clyA1 ARG 1721 HG3 0.02 -0.06 -0.07 -0.04 1.67 1.52 3clyA1 ARG 1721 HD2 -0.04 -0.09 0.02 -0.04 3.22 3.07 3clyA1 ARG 1721 HD3 -0.16 0.08 0.09 -0.04 3.22 3.19 3clyA1 MET 1722 H -0.74 0.12 0.08 -0.55 8.47 7.38 3clyA1 MET 1722 HA -0.25 0.01 0.42 -0.75 4.52 3.94 3clyA1 MET 1722 HB2 -0.61 0.01 0.07 -0.04 2.15 1.57 3clyA1 MET 1722 HB3 -0.43 0.12 0.03 -0.04 2.03 1.71 3clyA1 MET 1722 HG2 -0.92 -0.02 0.08 -0.04 2.63 1.73 3clyA1 MET 1722 HG3 -1.66 0.05 0.05 -0.04 2.56 0.96 3clyA1 MET 1722 HE3 -1.24 0.04 0.02 -0.04 2.10 0.89 3clyA1 ASP 1723 H 0.07 0.04 0.14 -0.55 8.40 8.11 3clyA1 ASP 1723 HA 0.12 0.10 0.50 -0.75 4.63 4.60 3clyA1 ASP 1723 HB2 0.11 -0.02 0.03 -0.04 2.71 2.79 3clyA1 ASP 1723 HB3 0.01 0.02 0.08 -0.04 2.70 2.76 3clyA1 LYS 1724 H -0.40 0.07 0.11 -0.55 8.42 7.64 3clyA1 LYS 1724 HA -0.43 0.12 0.45 -0.75 4.32 3.70 3clyA1 LYS 1724 HB2 -2.08 -0.04 0.08 -0.04 1.87 -0.21 3clyA1 LYS 1724 HB3 -0.52 -0.05 0.07 -0.04 1.79 1.25 3clyA1 LYS 1724 HG2 -0.28 0.36 -0.21 -0.04 1.46 1.29 3clyA1 LYS 1724 HG3 -0.38 -0.10 -0.01 -0.04 1.46 0.93 3clyA1 LYS 1724 HD2 -0.12 0.07 -0.29 -0.04 1.69 1.30 3clyA1 LYS 1724 HD3 -0.25 -0.12 -0.06 -0.04 1.68 1.21 3clyA1 LYS 1724 HE2 -0.12 -0.13 -0.06 -0.04 2.99 2.64 3clyA1 LYS 1724 HE3 -0.20 -0.09 -0.09 -0.04 2.99 2.57 3clyA1 PRO 1725 HA -0.17 0.07 0.47 -0.51 4.44 4.30 3clyA1 PRO 1725 HB2 -0.14 -0.07 -0.11 -0.04 2.28 1.93 3clyA1 PRO 1725 HB3 -0.38 0.08 -0.12 -0.04 2.02 1.56 3clyA1 PRO 1725 HG2 -0.36 0.02 0.01 -0.04 2.03 1.65 3clyA1 PRO 1725 HG3 -0.97 0.09 -0.02 -0.04 2.03 1.09 3clyA1 PRO 1725 HD2 -0.06 0.02 0.14 -0.04 3.68 3.73 3clyA1 PRO 1725 HD3 0.19 0.26 0.20 -0.04 3.65 4.26 3clyA1 ALA 1726 H -0.10 0.14 0.15 -0.55 8.40 8.03 3clyA1 ALA 1726 HA -0.08 0.10 0.36 -0.75 4.34 3.97 3clyA1 ALA 1726 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 3clyA1 ASN 1727 H -0.03 0.15 -0.12 -0.55 8.53 7.98 3clyA1 ASN 1727 HA 0.02 0.07 0.39 -0.75 4.76 4.48 3clyA1 ASN 1727 HB2 0.14 0.25 0.09 -0.04 2.88 3.32 3clyA1 ASN 1727 HB3 0.19 -0.08 0.14 -0.04 2.79 3.00 3clyA1 ASN 1727 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 3clyA1 ASN 1727 HD22 -0.00 0.01 -0.13 -0.04 7.74 7.57 3clyA1 CYS 1728 H -0.07 0.41 -0.75 -0.55 8.50 7.53 3clyA1 CYS 1728 HA -0.29 0.01 0.72 -0.75 4.58 4.27 3clyA1 CYS 1728 HB2 -0.24 -0.06 -0.05 -0.04 2.97 2.58 3clyA1 CYS 1728 HB3 -0.18 0.19 0.04 -0.04 2.97 2.98 3clyA1 THR 1729 H -0.08 0.06 0.15 -0.55 8.28 7.86 3clyA1 THR 1729 HA -0.13 0.21 0.49 -0.75 4.39 4.20 3clyA1 THR 1729 HB -0.08 -0.08 0.17 -0.04 4.32 4.29 3clyA1 THR 1729 HG23 -0.29 0.06 0.07 -0.04 1.22 1.01 3clyA1 ASN 1730 H -0.05 0.19 0.18 -0.55 8.53 8.30 3clyA1 ASN 1730 HA 0.04 0.17 0.43 -0.75 4.76 4.65 3clyA1 ASN 1730 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.92 3clyA1 ASN 1730 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 3clyA1 ASN 1730 HD21 -0.03 0.05 0.04 -0.04 7.03 7.05 3clyA1 ASN 1730 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.71 3clyA1 GLU 1731 H -0.02 0.09 -0.09 -0.55 8.60 8.03 3clyA1 GLU 1731 HA -0.01 0.12 0.40 -0.75 4.29 4.04 3clyA1 GLU 1731 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 3clyA1 GLU 1731 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 3clyA1 GLU 1731 HG2 0.00 0.01 -0.26 -0.04 2.34 2.05 3clyA1 GLU 1731 HG3 -0.00 0.03 0.01 -0.04 2.34 2.33 3clyA1 LEU 1732 H -0.04 0.07 -0.31 -0.55 8.37 7.55 3clyA1 LEU 1732 HA -0.06 0.09 0.46 -0.75 4.35 4.10 3clyA1 LEU 1732 HB2 -0.23 0.02 0.06 -0.04 1.64 1.45 3clyA1 LEU 1732 HB3 -0.31 0.06 -0.01 -0.04 1.64 1.34 3clyA1 LEU 1732 HG 0.03 -0.08 -0.01 -0.04 1.64 1.54 3clyA1 LEU 1732 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 3clyA1 LEU 1732 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 3clyA1 TYR 1733 H 0.03 0.37 -0.37 -0.55 8.29 7.78 3clyA1 TYR 1733 HA -0.15 0.07 0.46 -0.75 4.56 4.19 3clyA1 TYR 1733 HB2 -0.09 0.09 0.03 -0.04 3.06 3.06 3clyA1 TYR 1733 HB3 -0.07 0.09 0.12 -0.04 2.98 3.08 3clyA1 TYR 1733 HD2 -0.02 -0.01 -0.02 -0.04 7.15 7.07 3clyA1 TYR 1733 HE2 0.13 0.08 -0.17 -0.04 6.85 6.86 3clyA1 MET 1734 H -0.05 0.48 -0.15 -0.55 8.47 8.20 3clyA1 MET 1734 HA -0.28 0.06 0.42 -0.75 4.52 3.97 3clyA1 MET 1734 HB2 -0.06 0.10 0.13 -0.04 2.15 2.28 3clyA1 MET 1734 HB3 -0.08 -0.02 0.00 -0.04 2.03 1.89 3clyA1 MET 1734 HG2 -0.01 0.14 0.06 -0.04 2.63 2.77 3clyA1 MET 1734 HG3 -0.03 -0.04 -0.01 -0.04 2.56 2.44 3clyA1 MET 1734 HE3 -0.07 -0.01 -0.11 -0.04 2.10 1.86 3clyA1 MET 1735 H -0.12 0.32 -0.34 -0.55 8.47 7.78 3clyA1 MET 1735 HA -0.11 0.03 0.42 -0.75 4.52 4.11 3clyA1 MET 1735 HB2 -0.05 0.00 0.09 -0.04 2.15 2.16 3clyA1 MET 1735 HB3 -0.08 0.16 0.14 -0.04 2.03 2.22 3clyA1 MET 1735 HG2 -0.03 0.02 -0.22 -0.04 2.63 2.36 3clyA1 MET 1735 HG3 -0.03 -0.03 0.01 -0.04 2.56 2.46 3clyA1 MET 1735 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 3clyA1 MET 1736 H -0.26 0.43 -0.28 -0.55 8.47 7.81 3clyA1 MET 1736 HA -0.60 -0.02 0.41 -0.75 4.52 3.55 3clyA1 MET 1736 HB2 -0.25 0.09 0.21 -0.04 2.15 2.16 3clyA1 MET 1736 HB3 -0.57 0.15 0.13 -0.04 2.03 1.70 3clyA1 MET 1736 HG2 -1.55 -0.01 -0.08 -0.04 2.63 0.95 3clyA1 MET 1736 HG3 -0.41 -0.02 0.07 -0.04 2.56 2.16 3clyA1 MET 1736 HE3 0.03 -0.02 -0.18 -0.04 2.10 1.89 3clyA1 ARG 1737 H -0.57 0.61 -0.08 -0.55 8.46 7.86 3clyA1 ARG 1737 HA -0.28 0.04 0.35 -0.75 4.34 3.70 3clyA1 ARG 1737 HB2 -0.32 0.03 0.09 -0.04 1.90 1.66 3clyA1 ARG 1737 HB3 -0.18 -0.03 -0.01 -0.04 1.80 1.55 3clyA1 ARG 1737 HG2 -1.09 0.19 0.03 -0.04 1.67 0.77 3clyA1 ARG 1737 HG3 -0.64 -0.08 -0.05 -0.04 1.67 0.86 3clyA1 ARG 1737 HD2 0.14 -0.02 -0.07 -0.04 3.22 3.22 3clyA1 ARG 1737 HD3 -0.18 0.05 -0.07 -0.04 3.22 2.98 3clyA1 ASP 1738 H -0.26 0.47 -0.40 -0.55 8.40 7.66 3clyA1 ASP 1738 HA -0.01 -0.00 0.42 -0.75 4.63 4.28 3clyA1 ASP 1738 HB2 -0.13 0.15 0.21 -0.04 2.71 2.89 3clyA1 ASP 1738 HB3 -0.07 -0.05 0.06 -0.04 2.70 2.61 3clyA1 CYS 1739 H -0.36 0.47 -0.20 -0.55 8.50 7.86 3clyA1 CYS 1739 HA -0.10 -0.02 0.40 -0.75 4.58 4.10 3clyA1 CYS 1739 HB2 -0.75 0.24 0.21 -0.04 2.97 2.63 3clyA1 CYS 1739 HB3 -0.23 -0.00 0.05 -0.04 2.97 2.75 3clyA1 TRP 1740 H -0.32 0.26 -0.62 -0.55 7.97 6.73 3clyA1 TRP 1740 HA -0.62 0.11 0.79 -0.75 4.62 4.15 3clyA1 TRP 1740 HB2 -0.43 0.04 0.07 -0.04 3.23 2.87 3clyA1 TRP 1740 HB3 -0.94 -0.04 0.14 -0.04 3.23 2.36 3clyA1 TRP 1740 HD1 -1.85 0.05 -0.16 -0.04 7.22 5.21 3clyA1 TRP 1740 HE1 -0.60 -0.02 -0.07 -0.04 10.20 9.46 3clyA1 TRP 1740 HE3 -0.32 0.02 -0.08 -0.04 7.59 7.17 3clyA1 TRP 1740 HZ2 -0.24 -0.02 -0.40 -0.04 7.44 6.73 3clyA1 TRP 1740 HZ3 -0.08 0.14 -0.11 -0.04 7.13 7.04 3clyA1 TRP 1740 HH2 -0.09 -0.02 -0.09 -0.04 7.19 6.96 3clyA1 HIS 1741 H 0.19 0.39 -0.40 -0.55 8.41 8.05 3clyA1 HIS 1741 HA 0.11 -0.01 0.41 -0.75 4.63 4.39 3clyA1 HIS 1741 HB2 0.03 0.21 0.10 -0.04 3.26 3.56 3clyA1 HIS 1741 HB3 0.09 0.02 -0.09 -0.04 3.20 3.17 3clyA1 HIS 1741 HD2 0.00 0.04 -0.01 -0.04 6.97 6.96 3clyA1 HIS 1741 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 3clyA1 ALA 1742 H -0.11 0.10 0.17 -0.55 8.40 8.02 3clyA1 ALA 1742 HA 0.25 0.11 0.39 -0.75 4.34 4.34 3clyA1 ALA 1742 HB3 0.08 0.00 0.10 -0.04 1.41 1.55 3clyA1 VAL 1743 H 0.86 0.05 -0.33 -0.55 8.24 8.27 3clyA1 VAL 1743 HA 0.13 0.21 0.77 -0.75 4.13 4.48 3clyA1 VAL 1743 HB -0.01 -0.03 0.09 -0.04 2.12 2.12 3clyA1 VAL 1743 HG13 0.03 -0.04 -0.07 -0.04 0.97 0.85 3clyA1 VAL 1743 HG23 0.21 0.01 -0.05 -0.04 0.95 1.08 3clyA1 PRO 1744 HA 0.11 0.17 0.34 -0.51 4.44 4.55 3clyA1 PRO 1744 HB2 0.04 -0.02 0.07 -0.04 2.28 2.33 3clyA1 PRO 1744 HB3 0.05 -0.06 0.01 -0.04 2.02 1.98 3clyA1 PRO 1744 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 3clyA1 PRO 1744 HG3 0.05 0.05 0.05 -0.04 2.03 2.15 3clyA1 PRO 1744 HD2 0.05 0.03 0.19 -0.04 3.68 3.91 3clyA1 PRO 1744 HD3 0.08 0.44 0.33 -0.04 3.65 4.46 3clyA1 SER 1745 H 0.02 0.11 -0.15 -0.55 8.46 7.88 3clyA1 SER 1745 HA -0.00 0.08 0.40 -0.75 4.49 4.20 3clyA1 SER 1745 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 3clyA1 SER 1745 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 3clyA1 GLN 1746 H -0.09 0.34 -0.49 -0.55 8.47 7.69 3clyA1 GLN 1746 HA -0.15 0.08 0.63 -0.75 4.36 4.16 3clyA1 GLN 1746 HB2 -0.32 -0.11 0.01 -0.04 2.15 1.69 3clyA1 GLN 1746 HB3 -0.86 0.10 0.04 -0.04 2.02 1.26 3clyA1 GLN 1746 HG2 -0.88 -0.06 0.01 -0.04 2.40 1.43 3clyA1 GLN 1746 HG3 -0.53 0.04 0.03 -0.04 2.39 1.89 3clyA1 GLN 1746 HE21 -0.06 -0.03 0.02 -0.04 6.97 6.85 3clyA1 GLN 1746 HE22 -0.09 0.00 0.04 -0.04 7.69 7.60 3clyA1 ARG 1747 H -0.04 0.30 -0.16 -0.55 8.46 8.00 3clyA1 ARG 1747 HA -0.01 0.21 0.52 -0.75 4.34 4.30 3clyA1 ARG 1747 HB2 0.02 0.01 0.15 -0.04 1.90 2.03 3clyA1 ARG 1747 HB3 0.00 -0.02 0.10 -0.04 1.80 1.83 3clyA1 ARG 1747 HG2 0.17 0.02 -0.02 -0.04 1.67 1.80 3clyA1 ARG 1747 HG3 0.15 -0.02 -0.02 -0.04 1.67 1.74 3clyA1 ARG 1747 HD2 0.17 -0.15 0.11 -0.04 3.22 3.31 3clyA1 ARG 1747 HD3 0.29 0.17 0.12 -0.04 3.22 3.76 3clyA1 PRO 1748 HA -0.08 0.07 0.45 -0.51 4.44 4.38 3clyA1 PRO 1748 HB2 -0.10 -0.05 -0.01 -0.04 2.28 2.08 3clyA1 PRO 1748 HB3 -0.07 0.03 0.06 -0.04 2.02 2.00 3clyA1 PRO 1748 HG2 -0.14 -0.02 -0.08 -0.04 2.03 1.76 3clyA1 PRO 1748 HG3 -0.09 0.03 -0.02 -0.04 2.03 1.91 3clyA1 PRO 1748 HD2 -0.08 0.16 -0.16 -0.04 3.68 3.56 3clyA1 PRO 1748 HD3 -0.06 0.12 0.04 -0.04 3.65 3.71 3clyA1 THR 1749 H -0.09 0.04 0.18 -0.55 8.28 7.87 3clyA1 THR 1749 HA -0.19 0.25 0.69 -0.75 4.39 4.39 3clyA1 THR 1749 HB -0.05 -0.04 0.15 -0.04 4.32 4.34 3clyA1 THR 1749 HG23 -0.04 0.06 0.03 -0.04 1.22 1.23 3clyA1 PHE 1750 H -0.15 0.23 0.14 -0.55 8.34 8.01 3clyA1 PHE 1750 HA -0.20 0.10 0.39 -0.75 4.62 4.15 3clyA1 PHE 1750 HB2 -0.11 0.02 0.10 -0.04 3.15 3.12 3clyA1 PHE 1750 HB3 -0.15 0.08 -0.01 -0.04 3.06 2.94 3clyA1 PHE 1750 HD2 -0.28 -0.01 0.03 -0.04 7.28 6.98 3clyA1 PHE 1750 HE2 -0.20 0.00 -0.00 -0.04 7.38 7.14 3clyA1 PHE 1750 HZ 0.11 0.05 -0.39 -0.04 7.32 7.05 3clyA1 LYS 1751 H 0.03 0.09 -0.19 -0.55 8.42 7.80 3clyA1 LYS 1751 HA 0.02 0.11 0.40 -0.75 4.32 4.11 3clyA1 LYS 1751 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 3clyA1 LYS 1751 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 3clyA1 LYS 1751 HG2 0.01 -0.01 -0.23 -0.04 1.46 1.19 3clyA1 LYS 1751 HG3 0.02 0.03 0.02 -0.04 1.46 1.48 3clyA1 LYS 1751 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 3clyA1 LYS 1751 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 3clyA1 LYS 1751 HE2 0.00 0.03 -0.01 -0.04 2.99 2.96 3clyA1 LYS 1751 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3clyA1 GLN 1752 H -0.03 0.07 -0.24 -0.55 8.47 7.73 3clyA1 GLN 1752 HA -0.00 0.06 0.44 -0.75 4.36 4.11 3clyA1 GLN 1752 HB2 -0.05 0.04 0.16 -0.04 2.15 2.25 3clyA1 GLN 1752 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 3clyA1 GLN 1752 HG2 -0.02 0.04 0.03 -0.04 2.40 2.42 3clyA1 GLN 1752 HG3 -0.03 -0.08 0.07 -0.04 2.39 2.31 3clyA1 GLN 1752 HE21 -0.03 0.08 0.01 -0.04 6.97 6.99 3clyA1 GLN 1752 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 3clyA1 LEU 1753 H -0.06 0.54 -0.14 -0.55 8.37 8.17 3clyA1 LEU 1753 HA -0.01 0.02 0.41 -0.75 4.35 4.02 3clyA1 LEU 1753 HB2 -0.11 0.06 0.13 -0.04 1.64 1.68 3clyA1 LEU 1753 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.44 3clyA1 LEU 1753 HG -0.15 0.06 -0.14 -0.04 1.64 1.36 3clyA1 LEU 1753 HD13 -0.42 -0.00 -0.13 -0.04 0.93 0.34 3clyA1 LEU 1753 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 3clyA1 VAL 1754 H 0.01 0.63 -0.19 -0.55 8.24 8.15 3clyA1 VAL 1754 HA 0.10 0.01 0.38 -0.75 4.13 3.86 3clyA1 VAL 1754 HB 0.04 0.16 0.16 -0.04 2.12 2.44 3clyA1 VAL 1754 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.85 3clyA1 VAL 1754 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.76 3clyA1 GLU 1755 H 0.05 0.46 -0.14 -0.55 8.60 8.43 3clyA1 GLU 1755 HA 0.08 0.03 0.43 -0.75 4.29 4.07 3clyA1 GLU 1755 HB2 0.03 0.09 0.16 -0.04 2.09 2.32 3clyA1 GLU 1755 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 3clyA1 GLU 1755 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 3clyA1 GLU 1755 HG3 0.04 0.23 0.11 -0.04 2.34 2.67 3clyA1 ASP 1756 H 0.04 0.58 -0.12 -0.55 8.40 8.36 3clyA1 ASP 1756 HA 0.03 0.04 0.55 -0.75 4.63 4.49 3clyA1 ASP 1756 HB2 0.03 0.09 0.15 -0.04 2.71 2.94 3clyA1 ASP 1756 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 3clyA1 LEU 1757 H 0.11 0.75 -0.03 -0.55 8.37 8.65 3clyA1 LEU 1757 HA 0.09 -0.03 0.44 -0.75 4.35 4.10 3clyA1 LEU 1757 HB2 0.29 0.13 0.15 -0.04 1.64 2.17 3clyA1 LEU 1757 HB3 0.30 -0.07 0.02 -0.04 1.64 1.85 3clyA1 LEU 1757 HG 0.14 0.09 0.07 -0.04 1.64 1.90 3clyA1 LEU 1757 HD13 0.27 -0.02 -0.21 -0.04 0.93 0.92 3clyA1 LEU 1757 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 3clyA1 ASP 1758 H 0.12 0.54 -0.28 -0.55 8.40 8.23 3clyA1 ASP 1758 HA -0.51 0.02 0.49 -0.75 4.63 3.88 3clyA1 ASP 1758 HB2 0.18 0.06 0.11 -0.04 2.71 3.02 3clyA1 ASP 1758 HB3 0.05 0.11 0.17 -0.04 2.70 2.99 3clyA1 ARG 1759 H 0.00 0.45 -0.16 -0.55 8.46 8.20 3clyA1 ARG 1759 HA -0.02 0.02 0.41 -0.75 4.34 4.00 3clyA1 ARG 1759 HB2 0.01 0.09 0.18 -0.04 1.90 2.14 3clyA1 ARG 1759 HB3 0.01 0.13 0.20 -0.04 1.80 2.10 3clyA1 ARG 1759 HG2 0.01 -0.05 -0.16 -0.04 1.67 1.43 3clyA1 ARG 1759 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 3clyA1 ARG 1759 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 3clyA1 ARG 1759 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3clyA1 ILE 1760 H 0.01 0.57 -0.11 -0.55 8.25 8.17 3clyA1 ILE 1760 HA 0.04 0.01 0.42 -0.75 4.18 3.89 3clyA1 ILE 1760 HB 0.04 0.09 0.12 -0.04 1.89 2.10 3clyA1 ILE 1760 HG12 0.04 -0.07 0.01 -0.04 1.49 1.43 3clyA1 ILE 1760 HG13 0.03 0.25 0.09 -0.04 1.21 1.54 3clyA1 ILE 1760 HG23 0.09 -0.03 -0.09 -0.04 0.93 0.86 3clyA1 ILE 1760 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 3clyA1 LEU 1761 H -0.07 0.58 -0.24 -0.55 8.37 8.09 3clyA1 LEU 1761 HA -0.05 -0.02 0.45 -0.75 4.35 3.97 3clyA1 LEU 1761 HB2 -0.15 0.04 0.08 -0.04 1.64 1.57 3clyA1 LEU 1761 HB3 -0.30 0.09 0.19 -0.04 1.64 1.59 3clyA1 LEU 1761 HG -0.14 0.00 -0.23 -0.04 1.64 1.23 3clyA1 LEU 1761 HD13 -0.06 -0.04 0.02 -0.04 0.93 0.82 3clyA1 LEU 1761 HD23 -0.26 -0.00 -0.03 -0.04 0.89 0.56 3clyA1 THR 1762 H -0.09 0.68 -0.06 -0.55 8.28 8.26 3clyA1 THR 1762 HA -0.05 0.02 0.43 -0.75 4.39 4.03 3clyA1 THR 1762 HB -0.04 0.10 0.18 -0.04 4.32 4.52 3clyA1 THR 1762 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.04 3clyA1 LEU 1763 H -0.00 0.56 -0.13 -0.55 8.37 8.24 3clyA1 LEU 1763 HA 0.02 0.04 0.37 -0.75 4.35 4.02 3clyA1 LEU 1763 HB2 0.02 0.22 0.17 -0.04 1.64 2.01 3clyA1 LEU 1763 HB3 0.05 0.00 0.03 -0.04 1.64 1.67 3clyA1 LEU 1763 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 3clyA1 LEU 1763 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3clyA1 LEU 1763 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.86 3clyA1 THR 1764 H 0.05 0.55 -0.15 -0.55 8.28 8.19 3clyA1 THR 1764 HA 0.12 -0.00 0.38 -0.75 4.39 4.13 3clyA1 THR 1764 HB 0.06 0.09 0.14 -0.04 4.32 4.57 3clyA1 THR 1764 HG23 0.28 -0.04 -0.02 -0.04 1.22 1.40 3clyA1 THR 1765 H 0.02 0.61 -0.16 -0.55 8.28 8.19 3clyA1 THR 1765 HA 0.03 -0.03 0.43 -0.75 4.39 4.06 3clyA1 THR 1765 HB -0.01 0.10 0.14 -0.04 4.32 4.50 3clyA1 THR 1765 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 3clyA1 ASN 1766 H 0.02 0.45 -0.25 -0.55 8.53 8.20 3clyA1 ASN 1766 HA 0.01 0.12 0.74 -0.75 4.76 4.88 3clyA1 ASN 1766 HB2 0.01 0.08 0.11 -0.04 2.88 3.03 3clyA1 ASN 1766 HB3 0.01 -0.07 0.14 -0.04 2.79 2.83 3clyA1 ASN 1766 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.91 3clyA1 ASN 1766 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.64 3clyA1 GLU 1767 H 0.05 0.19 -0.28 -0.55 8.60 8.01 3clyA1 GLU 1767 HA 0.02 0.18 0.92 -0.75 4.29 4.66 3clyA1 GLU 1767 HB2 0.05 0.23 0.02 -0.04 2.09 2.35 3clyA1 GLU 1767 HB3 0.07 -0.11 0.03 -0.04 1.99 1.93 3clyA1 GLU 1767 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 3clyA1 GLU 1767 HG3 0.02 0.02 -0.26 -0.04 2.34 2.08 3clyA1 GLU 1768 H 0.08 0.35 0.11 -0.55 8.60 8.59 3clyA1 GLU 1768 HA 0.17 -0.08 0.43 -0.75 4.29 4.06 3clyA1 GLU 1768 HB2 0.12 0.01 0.10 -0.04 2.09 2.28 3clyA1 GLU 1768 HB3 0.13 -0.02 0.20 -0.04 1.99 2.26 3clyA1 GLU 1768 HG2 0.06 0.17 0.13 -0.04 2.34 2.66 3clyA1 GLU 1768 HG3 0.07 -0.02 -0.12 -0.04 2.34 2.23 3clyA1 TYR 1769 H 0.33 0.01 0.22 -0.55 8.29 8.30 3clyA1 TYR 1769 HA 0.00 0.11 0.56 -0.75 4.56 4.48 3clyA1 TYR 1769 HB2 -0.01 -0.06 0.14 -0.04 3.06 3.09 3clyA1 TYR 1769 HB3 -0.00 0.02 -0.00 -0.04 2.98 2.96 3clyA1 TYR 1769 HD2 -0.01 -0.00 0.05 -0.04 7.15 7.14 3clyA1 TYR 1769 HE2 -0.02 -0.00 0.02 -0.04 6.85 6.81 3clyA1 LEU 1770 H 0.04 0.18 0.17 -0.55 8.37 8.22 3clyA1 LEU 1770 HA 0.06 0.17 0.96 -0.75 4.35 4.79 3clyA1 LEU 1770 HB2 0.01 -0.02 0.01 -0.04 1.64 1.61 3clyA1 LEU 1770 HB3 0.02 0.06 -0.14 -0.04 1.64 1.54 3clyA1 LEU 1770 HG 0.03 -0.02 -0.02 -0.04 1.64 1.59 3clyA1 LEU 1770 HD13 0.05 0.12 -0.50 -0.04 0.93 0.56 3clyA1 LEU 1770 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 3clyA1 ASP 1771 H 0.03 0.17 0.12 -0.55 8.40 8.18 3clyA1 ASP 1771 HA 0.03 0.03 0.64 -0.75 4.63 4.58 3clyA1 ASP 1771 HB2 0.02 -0.02 0.08 -0.04 2.71 2.75 3clyA1 ASP 1771 HB3 0.02 0.00 0.16 -0.04 2.70 2.84 3clyA1 LEU 1772 H 0.01 0.08 0.09 -0.55 8.37 8.01 3clyA1 LEU 1772 HA 0.01 0.22 0.53 -0.75 4.35 4.36 3clyA1 LEU 1772 HB2 0.00 -0.01 0.09 -0.04 1.64 1.69 3clyA1 LEU 1772 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 3clyA1 LEU 1772 HG 0.00 0.07 0.02 -0.04 1.64 1.69 3clyA1 LEU 1772 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 3clyA1 LEU 1772 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.63