============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 12 1.000 31.132 12.449 50.184 -99.200 -91.000 HIS 13 0.900 29.023 5.361 45.920 -99.200 -91.000 PHE 14 1.000 25.750 2.744 53.846 -99.200 -91.000 PHE 19 1.000 17.652 -6.288 56.033 -99.200 -91.000 TRP 23 1.040 17.471 2.104 58.262 -99.200 -91.000 TRP6 23 1.020 15.272 2.709 57.639 -99.200 -91.000 PHE 27 1.000 21.944 9.931 64.416 -99.200 -91.000 TYR 29 0.840 30.597 3.052 62.628 -99.200 -91.000 HIS 32 0.900 28.817 6.312 70.399 -99.200 -91.000 PHE 40 1.000 24.840 13.308 71.817 -99.200 -91.000 PHE 48 1.000 16.828 13.035 70.163 -99.200 -91.000 TYR 56 0.840 11.375 11.723 60.798 -99.200 -91.000 TYR 61 0.840 12.186 11.832 49.332 -99.200 -91.000 HIS 62 0.900 9.591 15.061 51.942 -99.200 -91.000 TRP 64 1.040 13.487 5.720 61.323 -99.200 -91.000 TRP6 64 1.020 14.609 7.346 62.582 -99.200 -91.000 HIS 66 0.900 14.514 12.979 53.299 -99.200 -91.000 HIS 72 0.900 25.946 7.974 54.451 -99.200 -91.000 TYR 75 0.840 30.011 9.027 59.234 -99.200 -91.000 PHE 85 1.000 31.571 22.453 59.180 -99.200 -91.000 HIS 100 0.900 15.658 16.552 57.211 -99.200 -91.000 HIS 104 0.900 7.102 16.499 55.006 -99.200 -91.000 PHE 107 1.000 -0.616 16.066 51.755 -99.200 -91.000 TYR 111 0.840 -2.836 20.193 50.440 -99.200 -91.000 PHE 115 1.000 -6.935 21.310 54.335 -99.200 -91.000 HIS 117 0.900 -2.384 21.716 59.097 -99.200 -91.000 TYR 123 0.840 5.274 26.811 63.833 -99.200 -91.000 HIS 131 0.900 4.682 20.280 63.529 -99.200 -91.000 HIS 132 0.900 9.496 19.113 59.421 -99.200 -91.000 PHE 133 1.000 14.224 24.529 67.052 -99.200 -91.000 HIS 145 0.900 12.657 10.603 75.382 -99.200 -91.000 PHE 148 1.000 22.067 18.176 72.135 -99.200 -91.000 TYR 156 0.840 19.152 22.442 75.902 -99.200 -91.000 TYR 175 0.840 19.962 25.826 46.405 -99.200 -91.000 PHE 176 1.000 15.736 27.647 44.351 -99.200 -91.000 TYR 186 0.840 35.112 29.512 45.256 -99.200 -91.000 HIS 194 0.900 38.638 31.666 60.997 -99.200 -91.000 HIS 198 0.900 30.936 35.668 55.122 -99.200 -91.000 TRP 219 1.040 19.927 4.967 36.201 -99.200 -91.000 TRP6 219 1.020 18.670 6.963 36.207 -99.200 -91.000 TYR 230 0.840 8.597 12.895 39.902 -99.200 -91.000 PHE 233 1.000 7.584 16.439 44.433 -99.200 -91.000 TRP 234 1.040 2.972 12.379 40.100 -99.200 -91.000 TRP6 234 1.020 3.937 10.356 39.303 -99.200 -91.000 PHE 266 1.000 15.613 19.138 42.163 -99.200 -91.000 TYR 267 0.840 19.478 15.398 38.492 -99.200 -91.000 TYR 275 0.840 24.554 17.775 45.608 -99.200 -91.000 TRP 299 1.040 17.047 11.719 35.932 -99.200 -91.000 TRP6 299 1.020 15.000 10.529 35.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovvA1 LEU 454 HA -0.14 -0.02 0.14 -0.75 4.35 3.57 2ovvA1 LEU 454 HB2 -0.04 -0.05 -0.06 -0.04 1.64 1.46 2ovvA1 LEU 454 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 2ovvA1 LEU 454 HG -0.03 0.00 0.02 -0.04 1.64 1.59 2ovvA1 LEU 454 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 2ovvA1 LEU 454 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2ovvA1 PRO 455 HA -0.05 0.05 0.33 -0.51 4.44 4.27 2ovvA1 PRO 455 HB2 -0.03 -0.16 0.01 -0.04 2.28 2.06 2ovvA1 PRO 455 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 2ovvA1 PRO 455 HG2 -0.04 0.03 0.07 -0.04 2.03 2.04 2ovvA1 PRO 455 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 2ovvA1 PRO 455 HD2 -0.07 0.09 0.11 -0.04 3.68 3.77 2ovvA1 PRO 455 HD3 -0.06 0.16 0.15 -0.04 3.65 3.87 2ovvA1 ALA 456 H -0.03 0.13 0.19 -0.55 8.40 8.14 2ovvA1 ALA 456 HA -0.05 0.18 0.18 -0.75 4.34 3.90 2ovvA1 ALA 456 HB3 -0.02 0.02 0.09 -0.04 1.41 1.47 2ovvA1 ARG 457 H -0.01 0.06 -0.12 -0.55 8.46 7.83 2ovvA1 ARG 457 HA 0.00 0.11 0.44 -0.75 4.34 4.14 2ovvA1 ARG 457 HB2 0.01 0.00 0.08 -0.04 1.90 1.95 2ovvA1 ARG 457 HB3 0.03 -0.00 0.02 -0.04 1.80 1.80 2ovvA1 ARG 457 HG2 0.06 -0.00 -0.05 -0.04 1.67 1.64 2ovvA1 ARG 457 HG3 0.04 0.02 0.04 -0.04 1.67 1.72 2ovvA1 ARG 457 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 2ovvA1 ARG 457 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 2ovvA1 ILE 458 H -0.02 0.15 -0.27 -0.55 8.25 7.56 2ovvA1 ILE 458 HA 0.02 0.05 0.46 -0.75 4.18 3.96 2ovvA1 ILE 458 HB -0.07 0.15 0.05 -0.04 1.89 1.98 2ovvA1 ILE 458 HG12 0.24 0.06 -0.04 -0.04 1.49 1.71 2ovvA1 ILE 458 HG13 0.08 -0.16 -0.07 -0.04 1.21 1.03 2ovvA1 ILE 458 HG23 -0.08 0.02 -0.12 -0.04 0.93 0.71 2ovvA1 ILE 458 HD13 0.06 0.00 -0.01 -0.04 0.88 0.89 2ovvA1 CYS 459 H -0.13 0.49 -0.18 -0.55 8.50 8.14 2ovvA1 CYS 459 HA -0.25 0.05 0.33 -0.75 4.58 3.95 2ovvA1 CYS 459 HB2 -0.12 0.10 -0.04 -0.04 2.97 2.87 2ovvA1 CYS 459 HB3 -0.06 0.12 0.02 -0.04 2.97 3.01 2ovvA1 ARG 460 H -0.06 0.29 -0.38 -0.55 8.46 7.77 2ovvA1 ARG 460 HA -0.03 0.10 0.60 -0.75 4.34 4.26 2ovvA1 ARG 460 HB2 -0.01 0.03 0.10 -0.04 1.90 1.97 2ovvA1 ARG 460 HB3 -0.01 0.05 0.11 -0.04 1.80 1.91 2ovvA1 ARG 460 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.51 2ovvA1 ARG 460 HG3 -0.00 0.00 0.03 -0.04 1.67 1.66 2ovvA1 ARG 460 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2ovvA1 ARG 460 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 2ovvA1 ASP 461 H -0.07 0.46 0.00 -0.55 8.40 8.25 2ovvA1 ASP 461 HA -0.03 0.03 0.11 -0.75 4.63 3.99 2ovvA1 ASP 461 HB2 0.12 0.12 0.15 -0.04 2.71 3.06 2ovvA1 ASP 461 HB3 0.28 -0.06 0.05 -0.04 2.70 2.94 2ovvA1 ILE 462 H -0.38 0.50 -0.27 -0.55 8.25 7.55 2ovvA1 ILE 462 HA -1.50 0.01 0.34 -0.75 4.18 2.28 2ovvA1 ILE 462 HB -0.74 -0.00 0.04 -0.04 1.89 1.15 2ovvA1 ILE 462 HG12 -0.18 0.03 -0.09 -0.04 1.49 1.20 2ovvA1 ILE 462 HG13 -0.54 -0.03 0.02 -0.04 1.21 0.61 2ovvA1 ILE 462 HG23 -0.10 0.02 -0.20 -0.04 0.93 0.61 2ovvA1 ILE 462 HD13 -0.18 -0.02 -0.07 -0.04 0.88 0.57 2ovvA1 GLU 463 H -0.11 0.28 -0.43 -0.55 8.60 7.80 2ovvA1 GLU 463 HA 0.02 0.11 0.54 -0.75 4.29 4.20 2ovvA1 GLU 463 HB2 -0.05 0.11 0.03 -0.04 2.09 2.15 2ovvA1 GLU 463 HB3 -0.07 -0.06 0.08 -0.04 1.99 1.90 2ovvA1 GLU 463 HG2 0.02 0.13 0.02 -0.04 2.34 2.46 2ovvA1 GLU 463 HG3 0.01 -0.06 0.03 -0.04 2.34 2.27 2ovvA1 LEU 464 H -0.09 0.47 -0.41 -0.55 8.37 7.79 2ovvA1 LEU 464 HA -0.14 0.07 0.67 -0.75 4.35 4.20 2ovvA1 LEU 464 HB2 -0.21 0.09 0.07 -0.04 1.64 1.54 2ovvA1 LEU 464 HB3 -0.59 -0.15 0.03 -0.04 1.64 0.88 2ovvA1 LEU 464 HG -0.08 0.06 -0.02 -0.04 1.64 1.56 2ovvA1 LEU 464 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2ovvA1 LEU 464 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 2ovvA1 PHE 465 H 0.06 0.12 0.14 -0.55 8.34 8.11 2ovvA1 PHE 465 HA 0.09 0.14 0.40 -0.75 4.62 4.50 2ovvA1 PHE 465 HB2 0.06 -0.09 0.08 -0.04 3.15 3.17 2ovvA1 PHE 465 HB3 0.05 0.04 -0.04 -0.04 3.06 3.07 2ovvA1 PHE 465 HD2 0.01 -0.03 0.04 -0.04 7.28 7.26 2ovvA1 PHE 465 HE2 -0.02 0.03 -0.09 -0.04 7.38 7.27 2ovvA1 PHE 465 HZ -0.02 0.06 -0.11 -0.04 7.32 7.20 2ovvA1 HIS 466 H -0.03 -0.03 -0.22 -0.55 8.41 7.58 2ovvA1 HIS 466 HA 0.14 0.26 0.50 -0.75 4.63 4.77 2ovvA1 HIS 466 HB2 0.07 -0.22 0.19 -0.04 3.26 3.26 2ovvA1 HIS 466 HB3 0.10 0.18 0.07 -0.04 3.20 3.52 2ovvA1 HIS 466 HD2 0.07 -0.05 -0.15 -0.04 6.97 6.79 2ovvA1 HIS 466 HE1 0.08 0.01 -0.01 -0.04 7.75 7.79 2ovvA1 PHE 467 H 0.18 0.46 -0.67 -0.55 8.34 7.76 2ovvA1 PHE 467 HA -0.08 -0.11 0.40 -0.75 4.62 4.08 2ovvA1 PHE 467 HB2 -0.15 0.27 0.10 -0.04 3.15 3.33 2ovvA1 PHE 467 HB3 -0.61 0.06 -0.02 -0.04 3.06 2.45 2ovvA1 PHE 467 HD2 -0.51 -0.02 -0.19 -0.04 7.28 6.52 2ovvA1 PHE 467 HE2 -0.13 -0.09 -0.12 -0.04 7.38 7.01 2ovvA1 PHE 467 HZ -0.07 -0.08 -0.07 -0.04 7.32 7.06 2ovvA1 ASP 468 H -0.54 0.11 0.19 -0.55 8.40 7.61 2ovvA1 ASP 468 HA -0.35 0.18 0.70 -0.75 4.63 4.41 2ovvA1 ASP 468 HB2 -0.16 0.08 0.08 -0.04 2.71 2.67 2ovvA1 ASP 468 HB3 -0.25 -0.03 0.15 -0.04 2.70 2.52 2ovvA1 ILE 469 H -0.41 0.18 0.04 -0.55 8.25 7.52 2ovvA1 ILE 469 HA -0.52 0.14 0.35 -0.75 4.18 3.40 2ovvA1 ILE 469 HB -0.25 -0.02 0.08 -0.04 1.89 1.66 2ovvA1 ILE 469 HG12 -0.55 -0.03 0.02 -0.04 1.49 0.88 2ovvA1 ILE 469 HG13 -0.58 0.15 -0.18 -0.04 1.21 0.56 2ovvA1 ILE 469 HG23 -0.22 0.02 -0.12 -0.04 0.93 0.57 2ovvA1 ILE 469 HD13 -1.61 -0.02 -0.05 -0.04 0.88 -0.84 2ovvA1 GLY 470 H -0.18 -0.03 -0.40 -0.55 8.43 7.27 2ovvA1 GLY 470 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 2ovvA1 GLY 470 HA3 0.09 0.08 0.34 -0.51 4.01 4.02 2ovvA1 PRO 471 HA 0.06 0.15 0.37 -0.51 4.44 4.51 2ovvA1 PRO 471 HB2 -0.36 0.02 0.07 -0.04 2.28 1.97 2ovvA1 PRO 471 HB3 -0.17 0.04 0.05 -0.04 2.02 1.90 2ovvA1 PRO 471 HG2 -1.25 0.03 -0.06 -0.04 2.03 0.71 2ovvA1 PRO 471 HG3 -0.35 0.05 0.03 -0.04 2.03 1.73 2ovvA1 PRO 471 HD2 -0.14 0.11 0.15 -0.04 3.68 3.76 2ovvA1 PRO 471 HD3 -0.11 0.11 0.16 -0.04 3.65 3.77 2ovvA1 PHE 472 H -0.07 0.18 -0.26 -0.55 8.34 7.64 2ovvA1 PHE 472 HA -0.21 0.10 0.79 -0.75 4.62 4.54 2ovvA1 PHE 472 HB2 -0.09 0.06 0.15 -0.04 3.15 3.23 2ovvA1 PHE 472 HB3 -0.14 -0.05 0.04 -0.04 3.06 2.88 2ovvA1 PHE 472 HD2 -0.04 0.02 0.01 -0.04 7.28 7.23 2ovvA1 PHE 472 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 2ovvA1 PHE 472 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 2ovvA1 GLU 473 H -0.45 0.28 0.15 -0.55 8.60 8.03 2ovvA1 GLU 473 HA -2.67 0.13 0.25 -0.75 4.29 1.25 2ovvA1 GLU 473 HB2 -0.37 -0.02 0.12 -0.04 2.09 1.78 2ovvA1 GLU 473 HB3 -0.41 0.03 -0.02 -0.04 1.99 1.54 2ovvA1 GLU 473 HG2 -1.70 -0.00 -0.02 -0.04 2.34 0.58 2ovvA1 GLU 473 HG3 -0.50 0.09 0.05 -0.04 2.34 1.94 2ovvA1 ASN 474 H -0.21 0.08 -0.15 -0.55 8.53 7.71 2ovvA1 ASN 474 HA -0.06 0.12 0.40 -0.75 4.76 4.46 2ovvA1 ASN 474 HB2 -0.03 0.03 0.11 -0.04 2.88 2.95 2ovvA1 ASN 474 HB3 -0.07 0.00 0.08 -0.04 2.79 2.77 2ovvA1 ASN 474 HD21 -0.06 0.01 -0.09 -0.04 7.03 6.84 2ovvA1 ASN 474 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.61 2ovvA1 MET 475 H -0.18 0.38 -0.55 -0.55 8.47 7.57 2ovvA1 MET 475 HA 0.03 0.09 0.70 -0.75 4.52 4.59 2ovvA1 MET 475 HB2 0.10 0.25 0.05 -0.04 2.15 2.50 2ovvA1 MET 475 HB3 0.09 -0.01 0.06 -0.04 2.03 2.13 2ovvA1 MET 475 HG2 -0.04 -0.01 -0.08 -0.04 2.63 2.46 2ovvA1 MET 475 HG3 0.01 -0.08 -0.04 -0.04 2.56 2.41 2ovvA1 MET 475 HE3 -0.02 0.00 0.02 -0.04 2.10 2.06 2ovvA1 TRP 476 H -0.05 0.42 -0.14 -0.55 7.97 7.65 2ovvA1 TRP 476 HA -0.01 0.06 0.29 -0.75 4.62 4.21 2ovvA1 TRP 476 HB2 -0.00 0.11 0.10 -0.04 3.23 3.39 2ovvA1 TRP 476 HB3 -0.28 -0.05 -0.00 -0.04 3.23 2.86 2ovvA1 TRP 476 HD1 -0.03 -0.04 -0.10 -0.04 7.22 7.02 2ovvA1 TRP 476 HE1 -0.08 0.34 -0.27 -0.04 10.20 10.14 2ovvA1 TRP 476 HE3 -0.71 0.03 -0.09 -0.04 7.59 6.79 2ovvA1 TRP 476 HZ2 -0.11 0.12 -0.08 -0.04 7.44 7.33 2ovvA1 TRP 476 HZ3 0.07 -0.10 -0.10 -0.04 7.13 6.96 2ovvA1 TRP 476 HH2 -0.06 -0.02 -0.04 -0.04 7.19 7.03 2ovvA1 PRO 477 HA 0.29 0.07 0.57 -0.51 4.44 4.86 2ovvA1 PRO 477 HB2 0.14 0.04 0.02 -0.04 2.28 2.44 2ovvA1 PRO 477 HB3 0.20 0.01 0.05 -0.04 2.02 2.24 2ovvA1 PRO 477 HG2 0.16 0.06 0.03 -0.04 2.03 2.24 2ovvA1 PRO 477 HG3 0.39 0.05 0.01 -0.04 2.03 2.43 2ovvA1 PRO 477 HD2 0.15 0.18 -0.35 -0.04 3.68 3.62 2ovvA1 PRO 477 HD3 0.35 0.24 0.11 -0.04 3.65 4.31 2ovvA1 GLY 478 H 0.13 0.27 -0.25 -0.55 8.43 8.04 2ovvA1 GLY 478 HA2 0.09 -0.01 0.32 -0.51 4.01 3.90 2ovvA1 GLY 478 HA3 0.08 0.10 0.26 -0.51 4.01 3.94 2ovvA1 ILE 479 H 0.15 0.42 -0.21 -0.55 8.25 8.06 2ovvA1 ILE 479 HA 0.05 0.05 0.53 -0.75 4.18 4.05 2ovvA1 ILE 479 HB 0.17 0.09 0.16 -0.04 1.89 2.27 2ovvA1 ILE 479 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.47 2ovvA1 ILE 479 HG13 0.10 0.04 0.01 -0.04 1.21 1.32 2ovvA1 ILE 479 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 2ovvA1 ILE 479 HD13 0.27 -0.03 -0.08 -0.04 0.88 0.99 2ovvA1 PHE 480 H 0.24 0.52 -0.13 -0.55 8.34 8.41 2ovvA1 PHE 480 HA -0.04 0.05 0.37 -0.75 4.62 4.25 2ovvA1 PHE 480 HB2 -0.02 0.04 0.10 -0.04 3.15 3.23 2ovvA1 PHE 480 HB3 0.05 0.04 0.15 -0.04 3.06 3.26 2ovvA1 PHE 480 HD2 -0.02 0.00 -0.11 -0.04 7.28 7.11 2ovvA1 PHE 480 HE2 -0.01 0.03 -0.08 -0.04 7.38 7.27 2ovvA1 PHE 480 HZ 0.05 -0.04 -0.39 -0.04 7.32 6.90 2ovvA1 VAL 481 H 0.14 0.67 0.02 -0.55 8.24 8.52 2ovvA1 VAL 481 HA -0.23 -0.01 0.47 -0.75 4.13 3.60 2ovvA1 VAL 481 HB 0.03 0.07 0.12 -0.04 2.12 2.30 2ovvA1 VAL 481 HG13 -0.25 -0.01 -0.09 -0.04 0.97 0.58 2ovvA1 VAL 481 HG23 0.06 0.02 -0.01 -0.04 0.95 0.97 2ovvA1 TYR 482 H 0.09 0.64 -0.25 -0.55 8.29 8.22 2ovvA1 TYR 482 HA -0.01 -0.06 0.28 -0.75 4.56 4.02 2ovvA1 TYR 482 HB2 -0.03 0.03 0.12 -0.04 3.06 3.14 2ovvA1 TYR 482 HB3 -0.11 0.15 0.17 -0.04 2.98 3.15 2ovvA1 TYR 482 HD2 -0.12 0.01 -0.10 -0.04 7.15 6.89 2ovvA1 TYR 482 HE2 -0.05 0.00 -0.08 -0.04 6.85 6.68 2ovvA1 MET 483 H -0.16 0.51 -0.21 -0.55 8.47 8.07 2ovvA1 MET 483 HA -0.55 0.03 0.36 -0.75 4.52 3.60 2ovvA1 MET 483 HB2 -0.39 0.09 0.11 -0.04 2.15 1.92 2ovvA1 MET 483 HB3 -0.37 -0.05 -0.03 -0.04 2.03 1.54 2ovvA1 MET 483 HG2 -1.35 -0.02 -0.03 -0.04 2.63 1.19 2ovvA1 MET 483 HG3 -0.29 0.21 0.04 -0.04 2.56 2.48 2ovvA1 MET 483 HE3 0.02 -0.01 -0.19 -0.04 2.10 1.88 2ovvA1 ILE 484 H -0.39 0.53 -0.21 -0.55 8.25 7.63 2ovvA1 ILE 484 HA -0.12 0.04 0.35 -0.75 4.18 3.69 2ovvA1 ILE 484 HB -0.71 0.16 0.07 -0.04 1.89 1.37 2ovvA1 ILE 484 HG12 0.11 -0.02 0.00 -0.04 1.49 1.54 2ovvA1 ILE 484 HG13 -0.15 0.01 -0.04 -0.04 1.21 0.99 2ovvA1 ILE 484 HG23 -0.14 -0.00 -0.07 -0.04 0.93 0.68 2ovvA1 ILE 484 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 2ovvA1 HIS 485 H -0.17 0.70 -0.08 -0.55 8.41 8.32 2ovvA1 HIS 485 HA -0.02 0.23 0.11 -0.75 4.63 4.19 2ovvA1 HIS 485 HB2 -0.10 0.15 0.04 -0.04 3.26 3.31 2ovvA1 HIS 485 HB3 -0.06 -0.13 -0.18 -0.04 3.20 2.78 2ovvA1 HIS 485 HD2 0.03 -0.01 -0.08 -0.04 6.97 6.86 2ovvA1 HIS 485 HE1 0.08 0.06 0.09 -0.04 7.75 7.94 2ovvA1 ARG 486 H -0.16 0.58 -0.24 -0.55 8.46 8.09 2ovvA1 ARG 486 HA -0.09 -0.03 0.47 -0.75 4.34 3.94 2ovvA1 ARG 486 HB2 -0.32 0.23 0.12 -0.04 1.90 1.89 2ovvA1 ARG 486 HB3 0.02 0.02 -0.09 -0.04 1.80 1.72 2ovvA1 ARG 486 HG2 -0.12 -0.06 0.04 -0.04 1.67 1.50 2ovvA1 ARG 486 HG3 -0.41 -0.06 -0.01 -0.04 1.67 1.15 2ovvA1 ARG 486 HD2 -0.18 -0.05 -0.04 -0.04 3.22 2.91 2ovvA1 ARG 486 HD3 -0.42 0.05 -0.07 -0.04 3.22 2.73 2ovvA1 SER 487 H 0.01 0.36 -0.38 -0.55 8.46 7.90 2ovvA1 SER 487 HA -0.02 0.09 0.58 -0.75 4.49 4.38 2ovvA1 SER 487 HB2 0.03 0.09 0.04 -0.04 3.95 4.07 2ovvA1 SER 487 HB3 0.01 -0.13 -0.01 -0.04 3.93 3.76 2ovvA1 CYS 488 H 0.03 0.32 -0.42 -0.55 8.50 7.88 2ovvA1 CYS 488 HA 0.00 -0.05 0.06 -0.75 4.58 3.83 2ovvA1 CYS 488 HB2 0.02 0.15 0.08 -0.04 2.97 3.18 2ovvA1 CYS 488 HB3 0.02 -0.04 0.17 -0.04 2.97 3.09 2ovvA1 GLY 489 H -0.01 0.12 -0.03 -0.55 8.43 7.97 2ovvA1 GLY 489 HA2 -0.03 -0.05 0.37 -0.51 4.01 3.79 2ovvA1 GLY 489 HA3 -0.02 0.05 0.10 -0.51 4.01 3.62 2ovvA1 THR 490 H -0.12 0.11 0.10 -0.55 8.28 7.82 2ovvA1 THR 490 HA -0.92 0.11 0.60 -0.75 4.39 3.42 2ovvA1 THR 490 HB -0.47 -0.01 0.06 -0.04 4.32 3.86 2ovvA1 THR 490 HG23 -0.35 0.02 0.02 -0.04 1.22 0.86 2ovvA1 SER 491 H -0.08 0.04 -0.17 -0.55 8.46 7.70 2ovvA1 SER 491 HA -0.02 0.19 0.66 -0.75 4.49 4.57 2ovvA1 SER 491 HB2 -0.04 -0.05 0.12 -0.04 3.95 3.94 2ovvA1 SER 491 HB3 -0.02 0.03 0.10 -0.04 3.93 3.99 2ovvA1 CYS 492 H 0.02 0.36 -0.47 -0.55 8.50 7.86 2ovvA1 CYS 492 HA -0.09 0.04 -0.20 -0.75 4.58 3.58 2ovvA1 CYS 492 HB2 -0.13 0.02 0.19 -0.04 2.97 3.01 2ovvA1 CYS 492 HB3 -0.17 0.20 0.22 -0.04 2.97 3.19 2ovvA1 PHE 493 H 0.03 0.23 0.11 -0.55 8.34 8.16 2ovvA1 PHE 493 HA 0.01 0.04 0.35 -0.75 4.62 4.27 2ovvA1 PHE 493 HB2 0.04 0.04 0.08 -0.04 3.15 3.27 2ovvA1 PHE 493 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.93 2ovvA1 PHE 493 HD2 -0.07 0.08 0.07 -0.04 7.28 7.31 2ovvA1 PHE 493 HE2 -0.31 0.02 -0.10 -0.04 7.38 6.95 2ovvA1 PHE 493 HZ 0.13 -0.03 -0.09 -0.04 7.32 7.29 2ovvA1 GLU 494 H 0.15 0.12 0.21 -0.55 8.60 8.54 2ovvA1 GLU 494 HA 0.09 0.13 0.68 -0.75 4.29 4.43 2ovvA1 GLU 494 HB2 0.07 0.10 0.18 -0.04 2.09 2.40 2ovvA1 GLU 494 HB3 0.06 -0.14 0.13 -0.04 1.99 1.99 2ovvA1 GLU 494 HG2 0.04 0.08 0.10 -0.04 2.34 2.53 2ovvA1 GLU 494 HG3 0.04 0.07 0.05 -0.04 2.34 2.45 2ovvA1 LEU 495 H 0.09 0.21 0.21 -0.55 8.37 8.34 2ovvA1 LEU 495 HA 0.12 0.12 0.22 -0.75 4.35 4.05 2ovvA1 LEU 495 HB2 0.13 0.12 0.16 -0.04 1.64 2.01 2ovvA1 LEU 495 HB3 0.07 -0.05 0.12 -0.04 1.64 1.75 2ovvA1 LEU 495 HG 0.07 -0.05 -0.14 -0.04 1.64 1.48 2ovvA1 LEU 495 HD13 0.16 0.01 0.03 -0.04 0.93 1.10 2ovvA1 LEU 495 HD23 0.08 0.01 -0.01 -0.04 0.89 0.94 2ovvA1 GLU 496 H 0.04 0.10 -0.09 -0.55 8.60 8.10 2ovvA1 GLU 496 HA 0.02 0.09 0.44 -0.75 4.29 4.09 2ovvA1 GLU 496 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 2ovvA1 GLU 496 HB3 0.00 0.08 -0.05 -0.04 1.99 1.99 2ovvA1 GLU 496 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2ovvA1 GLU 496 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 2ovvA1 LYS 497 H 0.02 0.05 -0.21 -0.55 8.42 7.72 2ovvA1 LYS 497 HA -0.04 0.22 0.53 -0.75 4.32 4.28 2ovvA1 LYS 497 HB2 0.02 -0.10 0.08 -0.04 1.87 1.83 2ovvA1 LYS 497 HB3 0.02 0.06 0.05 -0.04 1.79 1.88 2ovvA1 LYS 497 HG2 -0.01 -0.05 -0.40 -0.04 1.46 0.96 2ovvA1 LYS 497 HG3 -0.01 0.37 -0.02 -0.04 1.46 1.76 2ovvA1 LYS 497 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.58 2ovvA1 LYS 497 HD3 0.04 0.07 -0.15 -0.04 1.68 1.60 2ovvA1 LYS 497 HE2 0.04 -0.08 -0.40 -0.04 2.99 2.51 2ovvA1 LYS 497 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 2ovvA1 LEU 498 H 0.02 0.55 -0.13 -0.55 8.37 8.26 2ovvA1 LEU 498 HA -0.10 0.05 0.27 -0.75 4.35 3.81 2ovvA1 LEU 498 HB2 -0.09 0.01 -0.00 -0.04 1.64 1.52 2ovvA1 LEU 498 HB3 0.01 0.07 0.05 -0.04 1.64 1.73 2ovvA1 LEU 498 HG 0.03 -0.05 -0.21 -0.04 1.64 1.37 2ovvA1 LEU 498 HD13 -0.40 -0.00 -0.00 -0.04 0.93 0.49 2ovvA1 LEU 498 HD23 -0.09 0.01 -0.05 -0.04 0.89 0.72 2ovvA1 CYS 499 H 0.02 0.50 -0.16 -0.55 8.50 8.31 2ovvA1 CYS 499 HA 0.06 0.00 0.42 -0.75 4.58 4.30 2ovvA1 CYS 499 HB2 0.02 0.00 0.18 -0.04 2.97 3.12 2ovvA1 CYS 499 HB3 0.02 0.00 0.03 -0.04 2.97 2.98 2ovvA1 ARG 500 H -0.04 0.53 -0.20 -0.55 8.46 8.20 2ovvA1 ARG 500 HA -0.08 -0.02 0.38 -0.75 4.34 3.86 2ovvA1 ARG 500 HB2 -0.12 0.09 0.18 -0.04 1.90 2.01 2ovvA1 ARG 500 HB3 -0.27 0.22 0.15 -0.04 1.80 1.85 2ovvA1 ARG 500 HG2 -0.88 0.01 -0.14 -0.04 1.67 0.62 2ovvA1 ARG 500 HG3 -0.16 -0.08 0.03 -0.04 1.67 1.42 2ovvA1 ARG 500 HD2 -0.26 0.20 -0.09 -0.04 3.22 3.04 2ovvA1 ARG 500 HD3 -0.09 0.00 -0.05 -0.04 3.22 3.05 2ovvA1 PHE 501 H 0.05 0.44 -0.21 -0.55 8.34 8.06 2ovvA1 PHE 501 HA 0.09 0.07 0.45 -0.75 4.62 4.47 2ovvA1 PHE 501 HB2 -0.09 0.08 0.13 -0.04 3.15 3.23 2ovvA1 PHE 501 HB3 -0.11 0.08 0.21 -0.04 3.06 3.20 2ovvA1 PHE 501 HD2 -0.01 0.08 -0.06 -0.04 7.28 7.25 2ovvA1 PHE 501 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 2ovvA1 PHE 501 HZ 0.03 0.02 -0.05 -0.04 7.32 7.28 2ovvA1 ILE 502 H 0.12 0.57 -0.04 -0.55 8.25 8.35 2ovvA1 ILE 502 HA -0.05 0.02 0.30 -0.75 4.18 3.71 2ovvA1 ILE 502 HB 0.10 0.07 0.21 -0.04 1.89 2.22 2ovvA1 ILE 502 HG12 0.09 -0.01 0.02 -0.04 1.49 1.55 2ovvA1 ILE 502 HG13 0.24 0.09 0.07 -0.04 1.21 1.58 2ovvA1 ILE 502 HG23 0.25 -0.02 -0.09 -0.04 0.93 1.03 2ovvA1 ILE 502 HD13 0.28 -0.03 -0.07 -0.04 0.88 1.03 2ovvA1 MET 503 H -0.05 0.50 -0.17 -0.55 8.47 8.20 2ovvA1 MET 503 HA -0.19 -0.01 0.44 -0.75 4.52 4.01 2ovvA1 MET 503 HB2 -0.05 0.10 0.08 -0.04 2.15 2.24 2ovvA1 MET 503 HB3 -0.08 -0.04 0.03 -0.04 2.03 1.90 2ovvA1 MET 503 HG2 -0.01 0.22 0.06 -0.04 2.63 2.85 2ovvA1 MET 503 HG3 -0.03 -0.04 0.00 -0.04 2.56 2.45 2ovvA1 MET 503 HE3 0.04 -0.01 0.00 -0.04 2.10 2.09 2ovvA1 SER 504 H -0.09 0.48 -0.17 -0.55 8.46 8.14 2ovvA1 SER 504 HA -0.11 0.03 0.60 -0.75 4.49 4.25 2ovvA1 SER 504 HB2 0.00 0.11 0.15 -0.04 3.95 4.17 2ovvA1 SER 504 HB3 -0.12 -0.05 0.06 -0.04 3.93 3.79 2ovvA1 VAL 505 H -0.35 0.49 -0.19 -0.55 8.24 7.64 2ovvA1 VAL 505 HA -0.23 0.04 0.44 -0.75 4.13 3.62 2ovvA1 VAL 505 HB -0.26 0.10 0.16 -0.04 2.12 2.08 2ovvA1 VAL 505 HG13 0.20 -0.02 -0.16 -0.04 0.97 0.95 2ovvA1 VAL 505 HG23 -0.69 0.03 -0.03 -0.04 0.95 0.21 2ovvA1 LYS 506 H -0.71 0.62 0.04 -0.55 8.42 7.82 2ovvA1 LYS 506 HA -1.71 -0.06 0.43 -0.75 4.32 2.22 2ovvA1 LYS 506 HB2 -1.54 0.01 0.15 -0.04 1.87 0.44 2ovvA1 LYS 506 HB3 -0.62 0.16 0.20 -0.04 1.79 1.48 2ovvA1 LYS 506 HG2 -0.57 0.05 -0.25 -0.04 1.46 0.65 2ovvA1 LYS 506 HG3 -1.61 -0.09 0.02 -0.04 1.46 -0.27 2ovvA1 LYS 506 HD2 -0.22 -0.02 -0.01 -0.04 1.69 1.40 2ovvA1 LYS 506 HD3 -0.27 0.04 0.00 -0.04 1.68 1.41 2ovvA1 LYS 506 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.83 2ovvA1 LYS 506 HE3 -0.07 -0.04 -0.05 -0.04 2.99 2.79 2ovvA1 LYS 507 H -0.32 0.42 -0.36 -0.55 8.42 7.61 2ovvA1 LYS 507 HA -0.17 -0.03 0.38 -0.75 4.32 3.75 2ovvA1 LYS 507 HB2 -0.15 0.02 0.15 -0.04 1.87 1.85 2ovvA1 LYS 507 HB3 -0.14 0.18 0.12 -0.04 1.79 1.90 2ovvA1 LYS 507 HG2 -0.08 0.01 -0.11 -0.04 1.46 1.24 2ovvA1 LYS 507 HG3 -0.08 -0.06 0.08 -0.04 1.46 1.35 2ovvA1 LYS 507 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.56 2ovvA1 LYS 507 HD3 -0.07 0.02 -0.00 -0.04 1.68 1.58 2ovvA1 LYS 507 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.90 2ovvA1 LYS 507 HE3 -0.05 -0.03 0.01 -0.04 2.99 2.89 2ovvA1 ASN 508 H -0.16 0.41 -0.25 -0.55 8.53 7.98 2ovvA1 ASN 508 HA -0.09 0.12 0.88 -0.75 4.76 4.92 2ovvA1 ASN 508 HB2 -0.17 0.10 0.11 -0.04 2.88 2.88 2ovvA1 ASN 508 HB3 -0.15 -0.13 0.16 -0.04 2.79 2.63 2ovvA1 ASN 508 HD21 -0.11 -0.13 -0.02 -0.04 7.03 6.73 2ovvA1 ASN 508 HD22 -0.15 0.67 0.13 -0.04 7.74 8.35 2ovvA1 TYR 509 H 0.02 0.40 -0.16 -0.55 8.29 8.00 2ovvA1 TYR 509 HA 0.01 -0.08 0.86 -0.75 4.56 4.59 2ovvA1 TYR 509 HB2 -0.04 0.22 0.19 -0.04 3.06 3.39 2ovvA1 TYR 509 HB3 0.11 -0.14 0.04 -0.04 2.98 2.95 2ovvA1 TYR 509 HD2 0.01 0.15 -0.12 -0.04 7.15 7.14 2ovvA1 TYR 509 HE2 0.00 0.04 -0.14 -0.04 6.85 6.71 2ovvA1 ARG 510 H 0.14 0.15 0.18 -0.55 8.46 8.38 2ovvA1 ARG 510 HA 0.05 0.26 0.82 -0.75 4.34 4.71 2ovvA1 ARG 510 HB2 0.07 0.17 0.06 -0.04 1.90 2.16 2ovvA1 ARG 510 HB3 0.04 -0.07 -0.04 -0.04 1.80 1.69 2ovvA1 ARG 510 HG2 0.03 0.01 -0.07 -0.04 1.67 1.59 2ovvA1 ARG 510 HG3 0.02 -0.01 -0.25 -0.04 1.67 1.39 2ovvA1 ARG 510 HD2 0.05 0.27 -0.27 -0.04 3.22 3.23 2ovvA1 ARG 510 HD3 0.04 -0.06 -0.08 -0.04 3.22 3.08 2ovvA1 ARG 511 H 0.04 0.19 0.07 -0.55 8.46 8.20 2ovvA1 ARG 511 HA 0.06 0.10 0.51 -0.75 4.34 4.26 2ovvA1 ARG 511 HB2 0.02 0.00 0.20 -0.04 1.90 2.09 2ovvA1 ARG 511 HB3 0.03 0.01 0.13 -0.04 1.80 1.92 2ovvA1 ARG 511 HG2 0.04 0.01 -0.05 -0.04 1.67 1.63 2ovvA1 ARG 511 HG3 0.02 0.02 0.06 -0.04 1.67 1.73 2ovvA1 ARG 511 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2ovvA1 ARG 511 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2ovvA1 VAL 512 H 0.05 0.39 -0.26 -0.55 8.24 7.87 2ovvA1 VAL 512 HA -0.01 0.22 0.76 -0.75 4.13 4.35 2ovvA1 VAL 512 HB -0.05 -0.04 0.01 -0.04 2.12 2.00 2ovvA1 VAL 512 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.61 2ovvA1 VAL 512 HG23 0.02 -0.03 -0.31 -0.04 0.95 0.59 2ovvA1 PRO 513 HA -0.02 0.12 0.38 -0.51 4.44 4.40 2ovvA1 PRO 513 HB2 -0.09 0.12 0.10 -0.04 2.28 2.37 2ovvA1 PRO 513 HB3 -0.05 0.03 0.12 -0.04 2.02 2.08 2ovvA1 PRO 513 HG2 -0.06 0.05 -0.03 -0.04 2.03 1.94 2ovvA1 PRO 513 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 2ovvA1 PRO 513 HD2 -0.08 0.04 0.18 -0.04 3.68 3.78 2ovvA1 PRO 513 HD3 -0.05 0.19 0.20 -0.04 3.65 3.96 2ovvA1 TYR 514 H -0.06 -0.03 -0.20 -0.55 8.29 7.45 2ovvA1 TYR 514 HA -0.24 0.28 1.04 -0.75 4.56 4.88 2ovvA1 TYR 514 HB2 -0.37 0.07 -0.48 -0.04 3.06 2.24 2ovvA1 TYR 514 HB3 -0.48 -0.07 0.03 -0.04 2.98 2.42 2ovvA1 TYR 514 HD2 -0.80 0.00 -0.03 -0.04 7.15 6.28 2ovvA1 TYR 514 HE2 -0.41 0.02 -0.03 -0.04 6.85 6.39 2ovvA1 HIS 515 H -0.19 0.05 0.02 -0.55 8.41 7.74 2ovvA1 HIS 515 HA -0.70 0.15 0.54 -0.75 4.63 3.87 2ovvA1 HIS 515 HB2 -0.56 -0.10 0.15 -0.04 3.26 2.71 2ovvA1 HIS 515 HB3 -0.65 0.09 0.17 -0.04 3.20 2.76 2ovvA1 HIS 515 HD2 -0.47 0.09 -0.02 -0.04 6.97 6.53 2ovvA1 HIS 515 HE1 -0.06 -0.00 -0.04 -0.04 7.75 7.60 2ovvA1 ASN 516 H -0.20 0.49 0.03 -0.55 8.53 8.29 2ovvA1 ASN 516 HA 0.21 0.27 0.77 -0.75 4.76 5.25 2ovvA1 ASN 516 HB2 0.13 -0.08 0.17 -0.04 2.88 3.06 2ovvA1 ASN 516 HB3 0.04 0.11 -0.16 -0.04 2.79 2.74 2ovvA1 ASN 516 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.93 2ovvA1 ASN 516 HD22 -0.00 0.43 -0.19 -0.04 7.74 7.94 2ovvA1 TRP 517 H 0.28 0.27 0.14 -0.55 7.97 8.11 2ovvA1 TRP 517 HA -0.80 0.14 0.50 -0.75 4.62 3.71 2ovvA1 TRP 517 HB2 -0.02 0.16 0.16 -0.04 3.23 3.49 2ovvA1 TRP 517 HB3 0.13 -0.04 0.15 -0.04 3.23 3.42 2ovvA1 TRP 517 HD1 0.36 -0.02 -0.03 -0.04 7.22 7.48 2ovvA1 TRP 517 HE1 0.24 0.02 -0.02 -0.04 10.20 10.40 2ovvA1 TRP 517 HE3 -0.79 0.02 0.04 -0.04 7.59 6.83 2ovvA1 TRP 517 HZ2 0.04 -0.04 -0.06 -0.04 7.44 7.34 2ovvA1 TRP 517 HZ3 -0.21 0.14 -0.05 -0.04 7.13 6.97 2ovvA1 TRP 517 HH2 -0.18 0.00 0.01 -0.04 7.19 6.98 2ovvA1 LYS 518 H -0.01 0.12 -0.13 -0.55 8.42 7.84 2ovvA1 LYS 518 HA -1.54 0.08 0.39 -0.75 4.32 2.50 2ovvA1 LYS 518 HB2 -0.13 0.00 0.06 -0.04 1.87 1.76 2ovvA1 LYS 518 HB3 -0.26 0.05 -0.03 -0.04 1.79 1.51 2ovvA1 LYS 518 HG2 -0.56 -0.02 -0.10 -0.04 1.46 0.74 2ovvA1 LYS 518 HG3 -1.33 0.04 -0.01 -0.04 1.46 0.12 2ovvA1 LYS 518 HD2 0.13 0.00 -0.05 -0.04 1.69 1.73 2ovvA1 LYS 518 HD3 -0.11 0.03 -0.06 -0.04 1.68 1.50 2ovvA1 LYS 518 HE2 -0.20 -0.09 -0.09 -0.04 2.99 2.58 2ovvA1 LYS 518 HE3 0.14 0.23 -0.16 -0.04 2.99 3.16 2ovvA1 HIS 519 H -0.25 0.12 -0.34 -0.55 8.41 7.39 2ovvA1 HIS 519 HA -0.38 0.05 0.47 -0.75 4.63 4.02 2ovvA1 HIS 519 HB2 -0.66 0.16 0.20 -0.04 3.26 2.92 2ovvA1 HIS 519 HB3 -0.40 0.07 0.24 -0.04 3.20 3.07 2ovvA1 HIS 519 HD2 -0.17 0.01 -0.12 -0.04 6.97 6.64 2ovvA1 HIS 519 HE1 -0.04 0.24 0.08 -0.04 7.75 7.98 2ovvA1 ALA 520 H -0.41 0.40 -0.14 -0.55 8.40 7.70 2ovvA1 ALA 520 HA -0.23 0.08 0.30 -0.75 4.34 3.74 2ovvA1 ALA 520 HB3 -0.54 0.06 0.12 -0.04 1.41 1.02 2ovvA1 VAL 521 H -0.82 0.44 -0.15 -0.55 8.24 7.16 2ovvA1 VAL 521 HA -0.40 0.05 0.41 -0.75 4.13 3.43 2ovvA1 VAL 521 HB -1.05 0.05 0.07 -0.04 2.12 1.15 2ovvA1 VAL 521 HG13 -0.34 -0.02 -0.08 -0.04 0.97 0.49 2ovvA1 VAL 521 HG23 -1.25 0.01 -0.01 -0.04 0.95 -0.33 2ovvA1 THR 522 H -0.49 0.42 -0.30 -0.55 8.28 7.37 2ovvA1 THR 522 HA -0.17 0.01 0.46 -0.75 4.39 3.93 2ovvA1 THR 522 HB -0.30 0.13 0.19 -0.04 4.32 4.31 2ovvA1 THR 522 HG23 -0.10 -0.01 -0.08 -0.04 1.22 1.00 2ovvA1 VAL 523 H -0.32 0.65 -0.10 -0.55 8.24 7.93 2ovvA1 VAL 523 HA -0.12 0.12 0.46 -0.75 4.13 3.84 2ovvA1 VAL 523 HB -0.21 0.16 0.09 -0.04 2.12 2.12 2ovvA1 VAL 523 HG13 -0.32 -0.05 -0.22 -0.04 0.97 0.34 2ovvA1 VAL 523 HG23 -0.54 0.08 -0.02 -0.04 0.95 0.44 2ovvA1 ALA 524 H -0.11 0.50 -0.26 -0.55 8.40 7.99 2ovvA1 ALA 524 HA 0.05 -0.01 0.42 -0.75 4.34 4.04 2ovvA1 ALA 524 HB3 0.16 0.02 0.05 -0.04 1.41 1.61 2ovvA1 HIS 525 H 0.06 0.53 -0.21 -0.55 8.41 8.24 2ovvA1 HIS 525 HA 0.04 -0.01 0.37 -0.75 4.63 4.28 2ovvA1 HIS 525 HB2 0.01 -0.06 0.06 -0.04 3.26 3.22 2ovvA1 HIS 525 HB3 -0.00 0.09 0.15 -0.04 3.20 3.39 2ovvA1 HIS 525 HD2 -0.08 -0.08 0.01 -0.04 6.97 6.78 2ovvA1 HIS 525 HE1 0.12 0.15 -0.00 -0.04 7.75 7.97 2ovvA1 CYS 526 H 0.05 0.47 -0.22 -0.55 8.50 8.26 2ovvA1 CYS 526 HA -0.03 0.07 0.42 -0.75 4.58 4.28 2ovvA1 CYS 526 HB2 0.09 0.09 0.18 -0.04 2.97 3.29 2ovvA1 CYS 526 HB3 0.02 0.04 0.18 -0.04 2.97 3.17 2ovvA1 MET 527 H -0.02 0.47 -0.25 -0.55 8.47 8.12 2ovvA1 MET 527 HA -0.03 -0.02 0.34 -0.75 4.52 4.05 2ovvA1 MET 527 HB2 -0.03 0.01 0.03 -0.04 2.15 2.12 2ovvA1 MET 527 HB3 0.01 0.14 0.12 -0.04 2.03 2.26 2ovvA1 MET 527 HG2 -0.03 -0.01 -0.25 -0.04 2.63 2.31 2ovvA1 MET 527 HG3 -0.04 -0.00 -0.31 -0.04 2.56 2.16 2ovvA1 MET 527 HE3 -0.08 0.02 -0.15 -0.04 2.10 1.84 2ovvA1 TYR 528 H 0.05 0.67 -0.06 -0.55 8.29 8.40 2ovvA1 TYR 528 HA -0.11 -0.05 0.44 -0.75 4.56 4.08 2ovvA1 TYR 528 HB2 -0.11 -0.06 0.06 -0.04 3.06 2.90 2ovvA1 TYR 528 HB3 -0.23 0.23 0.18 -0.04 2.98 3.13 2ovvA1 TYR 528 HD2 -0.20 0.10 -0.07 -0.04 7.15 6.94 2ovvA1 TYR 528 HE2 -0.12 0.03 -0.13 -0.04 6.85 6.59 2ovvA1 ALA 529 H -0.22 0.59 -0.26 -0.55 8.40 7.96 2ovvA1 ALA 529 HA -0.50 0.02 0.32 -0.75 4.34 3.43 2ovvA1 ALA 529 HB3 -0.57 0.04 0.01 -0.04 1.41 0.85 2ovvA1 ILE 530 H 0.00 0.57 -0.06 -0.55 8.25 8.21 2ovvA1 ILE 530 HA 0.25 0.01 0.40 -0.75 4.18 4.08 2ovvA1 ILE 530 HB -0.00 0.11 0.15 -0.04 1.89 2.11 2ovvA1 ILE 530 HG12 0.14 -0.06 0.00 -0.04 1.49 1.53 2ovvA1 ILE 530 HG13 0.24 0.12 0.04 -0.04 1.21 1.57 2ovvA1 ILE 530 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.73 2ovvA1 ILE 530 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 2ovvA1 LEU 531 H -0.12 0.70 -0.15 -0.55 8.37 8.25 2ovvA1 LEU 531 HA -0.00 -0.02 0.30 -0.75 4.35 3.87 2ovvA1 LEU 531 HB2 -0.16 0.14 0.13 -0.04 1.64 1.71 2ovvA1 LEU 531 HB3 -0.07 -0.08 -0.00 -0.04 1.64 1.45 2ovvA1 LEU 531 HG -0.14 0.21 0.01 -0.04 1.64 1.69 2ovvA1 LEU 531 HD13 -0.08 -0.04 -0.09 -0.04 0.93 0.68 2ovvA1 LEU 531 HD23 -0.27 -0.04 -0.07 -0.04 0.89 0.47 2ovvA1 GLN 532 H -0.36 0.74 -0.09 -0.55 8.47 8.22 2ovvA1 GLN 532 HA -0.21 -0.02 0.41 -0.75 4.36 3.78 2ovvA1 GLN 532 HB2 -0.51 0.14 0.10 -0.04 2.15 1.84 2ovvA1 GLN 532 HB3 -0.31 -0.08 -0.01 -0.04 2.02 1.58 2ovvA1 GLN 532 HG2 -1.01 0.11 0.04 -0.04 2.40 1.49 2ovvA1 GLN 532 HG3 -1.44 -0.03 -0.08 -0.04 2.39 0.80 2ovvA1 GLN 532 HE21 -0.09 -0.03 -0.03 -0.04 6.97 6.78 2ovvA1 GLN 532 HE22 -0.16 0.01 -0.03 -0.04 7.69 7.46 2ovvA1 ASN 533 H -0.11 0.42 -0.41 -0.55 8.53 7.89 2ovvA1 ASN 533 HA -0.04 0.08 0.79 -0.75 4.76 4.84 2ovvA1 ASN 533 HB2 0.10 0.15 0.08 -0.04 2.88 3.18 2ovvA1 ASN 533 HB3 0.10 -0.08 0.16 -0.04 2.79 2.92 2ovvA1 ASN 533 HD21 -0.39 -0.01 0.02 -0.04 7.03 6.61 2ovvA1 ASN 533 HD22 -0.40 0.62 0.13 -0.04 7.74 8.04 2ovvA1 ASN 534 H 0.00 0.36 -0.46 -0.55 8.53 7.89 2ovvA1 ASN 534 HA 0.03 0.11 0.68 -0.75 4.76 4.83 2ovvA1 ASN 534 HB2 0.14 0.08 0.09 -0.04 2.88 3.15 2ovvA1 ASN 534 HB3 0.10 -0.12 0.16 -0.04 2.79 2.89 2ovvA1 ASN 534 HD21 0.11 -0.11 -0.18 -0.04 7.03 6.81 2ovvA1 ASN 534 HD22 0.10 0.66 -0.05 -0.04 7.74 8.41 2ovvA1 ASN 535 H -0.00 0.17 -0.18 -0.55 8.53 7.96 2ovvA1 ASN 535 HA 0.00 0.03 0.47 -0.75 4.76 4.51 2ovvA1 ASN 535 HB2 -0.03 0.18 0.13 -0.04 2.88 3.12 2ovvA1 ASN 535 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 2ovvA1 ASN 535 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 2ovvA1 ASN 535 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.63 2ovvA1 GLY 536 H 0.01 0.15 0.21 -0.55 8.43 8.26 2ovvA1 GLY 536 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 2ovvA1 GLY 536 HA3 -0.02 0.13 0.40 -0.51 4.01 4.01 2ovvA1 LEU 537 H -0.03 0.40 -0.16 -0.55 8.37 8.04 2ovvA1 LEU 537 HA -0.22 0.11 0.64 -0.75 4.35 4.14 2ovvA1 LEU 537 HB2 -0.18 0.17 0.13 -0.04 1.64 1.72 2ovvA1 LEU 537 HB3 -0.79 -0.07 -0.02 -0.04 1.64 0.72 2ovvA1 LEU 537 HG -0.10 0.06 -0.12 -0.04 1.64 1.44 2ovvA1 LEU 537 HD13 -0.06 0.01 0.01 -0.04 0.93 0.85 2ovvA1 LEU 537 HD23 -0.18 -0.01 0.01 -0.04 0.89 0.66 2ovvA1 PHE 538 H 0.07 0.16 0.08 -0.55 8.34 8.09 2ovvA1 PHE 538 HA -0.01 0.10 0.74 -0.75 4.62 4.69 2ovvA1 PHE 538 HB2 -0.01 0.06 0.04 -0.04 3.15 3.19 2ovvA1 PHE 538 HB3 -0.01 -0.08 -0.02 -0.04 3.06 2.91 2ovvA1 PHE 538 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.22 2ovvA1 PHE 538 HE2 -0.01 0.04 -0.07 -0.04 7.38 7.30 2ovvA1 PHE 538 HZ -0.01 0.02 -0.11 -0.04 7.32 7.18 2ovvA1 THR 539 H 0.11 0.08 0.14 -0.55 8.28 8.06 2ovvA1 THR 539 HA 0.03 0.21 0.50 -0.75 4.39 4.38 2ovvA1 THR 539 HB 0.02 -0.04 0.16 -0.04 4.32 4.42 2ovvA1 THR 539 HG23 0.02 0.06 0.07 -0.04 1.22 1.32 2ovvA1 ASP 540 H 0.02 0.19 0.18 -0.55 8.40 8.24 2ovvA1 ASP 540 HA 0.02 0.24 0.41 -0.75 4.63 4.54 2ovvA1 ASP 540 HB2 -0.00 -0.10 0.13 -0.04 2.71 2.70 2ovvA1 ASP 540 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 2ovvA1 LEU 541 H 0.02 0.04 -0.20 -0.55 8.37 7.69 2ovvA1 LEU 541 HA 0.01 0.11 0.38 -0.75 4.35 4.10 2ovvA1 LEU 541 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 2ovvA1 LEU 541 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 2ovvA1 LEU 541 HG -0.06 0.01 -0.11 -0.04 1.64 1.45 2ovvA1 LEU 541 HD13 -0.07 0.01 0.02 -0.04 0.93 0.85 2ovvA1 LEU 541 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2ovvA1 GLU 542 H 0.05 0.04 -0.25 -0.55 8.60 7.89 2ovvA1 GLU 542 HA 0.03 0.05 0.43 -0.75 4.29 4.04 2ovvA1 GLU 542 HB2 0.15 0.03 0.09 -0.04 2.09 2.32 2ovvA1 GLU 542 HB3 0.10 0.08 -0.03 -0.04 1.99 2.10 2ovvA1 GLU 542 HG2 0.07 0.05 0.01 -0.04 2.34 2.42 2ovvA1 GLU 542 HG3 0.06 -0.11 0.02 -0.04 2.34 2.27 2ovvA1 ARG 543 H 0.06 0.54 -0.26 -0.55 8.46 8.24 2ovvA1 ARG 543 HA -0.01 0.03 0.28 -0.75 4.34 3.88 2ovvA1 ARG 543 HB2 0.04 0.09 0.10 -0.04 1.90 2.09 2ovvA1 ARG 543 HB3 0.02 0.03 -0.02 -0.04 1.80 1.79 2ovvA1 ARG 543 HG2 0.04 -0.10 -0.08 -0.04 1.67 1.49 2ovvA1 ARG 543 HG3 0.09 0.15 -0.20 -0.04 1.67 1.67 2ovvA1 ARG 543 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2ovvA1 ARG 543 HD3 0.08 -0.03 -0.03 -0.04 3.22 3.21 2ovvA1 LYS 544 H 0.08 0.54 -0.06 -0.55 8.42 8.42 2ovvA1 LYS 544 HA 0.21 0.06 0.39 -0.75 4.32 4.22 2ovvA1 LYS 544 HB2 0.15 0.00 0.16 -0.04 1.87 2.13 2ovvA1 LYS 544 HB3 0.45 -0.06 -0.02 -0.04 1.79 2.12 2ovvA1 LYS 544 HG2 0.20 0.02 0.03 -0.04 1.46 1.67 2ovvA1 LYS 544 HG3 0.06 0.13 0.08 -0.04 1.46 1.69 2ovvA1 LYS 544 HD2 -0.06 -0.09 -0.04 -0.04 1.69 1.46 2ovvA1 LYS 544 HD3 -0.54 -0.06 -0.01 -0.04 1.68 1.03 2ovvA1 LYS 544 HE2 -0.15 0.18 0.06 -0.04 2.99 3.04 2ovvA1 LYS 544 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 2ovvA1 GLY 545 H 0.10 0.60 -0.12 -0.55 8.43 8.46 2ovvA1 GLY 545 HA2 0.19 -0.03 0.36 -0.51 4.01 4.01 2ovvA1 GLY 545 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 2ovvA1 LEU 546 H 0.04 0.76 -0.12 -0.55 8.37 8.50 2ovvA1 LEU 546 HA 0.04 -0.01 0.40 -0.75 4.35 4.02 2ovvA1 LEU 546 HB2 -0.04 0.13 0.09 -0.04 1.64 1.78 2ovvA1 LEU 546 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.46 2ovvA1 LEU 546 HG -0.05 0.15 0.05 -0.04 1.64 1.76 2ovvA1 LEU 546 HD13 -0.28 -0.02 -0.09 -0.04 0.93 0.50 2ovvA1 LEU 546 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 2ovvA1 LEU 547 H 0.10 0.56 -0.18 -0.55 8.37 8.30 2ovvA1 LEU 547 HA 0.15 0.04 0.49 -0.75 4.35 4.27 2ovvA1 LEU 547 HB2 0.13 0.10 0.12 -0.04 1.64 1.94 2ovvA1 LEU 547 HB3 0.09 -0.06 -0.03 -0.04 1.64 1.60 2ovvA1 LEU 547 HG 0.04 0.12 0.01 -0.04 1.64 1.77 2ovvA1 LEU 547 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.70 2ovvA1 LEU 547 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2ovvA1 ILE 548 H 0.25 0.55 -0.11 -0.55 8.25 8.39 2ovvA1 ILE 548 HA 0.29 0.01 0.43 -0.75 4.18 4.16 2ovvA1 ILE 548 HB 0.29 0.10 0.11 -0.04 1.89 2.35 2ovvA1 ILE 548 HG12 0.23 0.08 0.03 -0.04 1.49 1.79 2ovvA1 ILE 548 HG13 0.11 -0.06 -0.05 -0.04 1.21 1.16 2ovvA1 ILE 548 HG23 0.22 -0.02 -0.12 -0.04 0.93 0.97 2ovvA1 ILE 548 HD13 -0.13 -0.02 -0.04 -0.04 0.88 0.65 2ovvA1 ALA 549 H 0.17 0.63 -0.17 -0.55 8.40 8.48 2ovvA1 ALA 549 HA 0.19 -0.01 0.36 -0.75 4.34 4.12 2ovvA1 ALA 549 HB3 0.11 0.01 0.09 -0.04 1.41 1.57 2ovvA1 CYS 550 H 0.12 0.63 -0.19 -0.55 8.50 8.52 2ovvA1 CYS 550 HA 0.06 -0.01 0.34 -0.75 4.58 4.22 2ovvA1 CYS 550 HB2 0.10 0.16 0.17 -0.04 2.97 3.36 2ovvA1 CYS 550 HB3 0.02 -0.07 -0.20 -0.04 2.97 2.67 2ovvA1 LEU 551 H 0.12 0.49 -0.20 -0.55 8.37 8.24 2ovvA1 LEU 551 HA -0.09 0.01 0.31 -0.75 4.35 3.83 2ovvA1 LEU 551 HB2 -0.34 0.08 0.09 -0.04 1.64 1.43 2ovvA1 LEU 551 HB3 -0.01 0.08 0.03 -0.04 1.64 1.70 2ovvA1 LEU 551 HG 0.07 -0.03 0.00 -0.04 1.64 1.64 2ovvA1 LEU 551 HD13 -0.79 -0.01 -0.07 -0.04 0.93 0.01 2ovvA1 LEU 551 HD23 -0.34 -0.01 -0.05 -0.04 0.89 0.45 2ovvA1 CYS 552 H 0.18 0.42 -0.44 -0.55 8.50 8.11 2ovvA1 CYS 552 HA 0.22 0.13 0.69 -0.75 4.58 4.87 2ovvA1 CYS 552 HB2 0.19 0.07 0.04 -0.04 2.97 3.23 2ovvA1 CYS 552 HB3 0.11 -0.07 0.11 -0.04 2.97 3.09 2ovvA1 HIS 553 H 0.23 0.40 -0.29 -0.55 8.41 8.21 2ovvA1 HIS 553 HA 0.10 0.00 -0.15 -0.75 4.63 3.83 2ovvA1 HIS 553 HB2 0.08 -0.08 0.06 -0.04 3.26 3.28 2ovvA1 HIS 553 HB3 0.06 0.22 0.06 -0.04 3.20 3.50 2ovvA1 HIS 553 HD2 0.11 -0.06 -0.17 -0.04 6.97 6.81 2ovvA1 HIS 553 HE1 -0.38 -0.02 -0.11 -0.04 7.75 7.19 2ovvA1 ASP 554 H -0.31 0.14 -0.35 -0.55 8.40 7.33 2ovvA1 ASP 554 HA -1.44 0.14 0.70 -0.75 4.63 3.28 2ovvA1 ASP 554 HB2 -0.19 0.03 -0.04 -0.04 2.71 2.47 2ovvA1 ASP 554 HB3 -0.04 -0.04 0.12 -0.04 2.70 2.70 2ovvA1 LEU 555 H -0.33 0.45 -0.06 -0.55 8.37 7.87 2ovvA1 LEU 555 HA -1.13 -0.02 0.22 -0.75 4.35 2.67 2ovvA1 LEU 555 HB2 -0.12 0.10 0.20 -0.04 1.64 1.77 2ovvA1 LEU 555 HB3 -0.22 -0.01 -0.05 -0.04 1.64 1.32 2ovvA1 LEU 555 HG -0.16 -0.01 0.06 -0.04 1.64 1.48 2ovvA1 LEU 555 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 2ovvA1 LEU 555 HD23 -0.33 -0.02 -0.08 -0.04 0.89 0.42 2ovvA1 ASP 556 H -0.45 0.22 0.39 -0.55 8.40 8.01 2ovvA1 ASP 556 HA -0.05 0.10 0.37 -0.75 4.63 4.30 2ovvA1 ASP 556 HB2 -0.06 0.03 -0.11 -0.04 2.71 2.53 2ovvA1 ASP 556 HB3 0.08 0.11 -0.10 -0.04 2.70 2.75 2ovvA1 HIS 557 H 0.03 0.25 0.04 -0.55 8.41 8.19 2ovvA1 HIS 557 HA 0.14 -0.00 0.47 -0.75 4.63 4.49 2ovvA1 HIS 557 HB2 -0.03 0.41 0.16 -0.04 3.26 3.76 2ovvA1 HIS 557 HB3 0.04 0.10 0.17 -0.04 3.20 3.47 2ovvA1 HIS 557 HD2 0.03 0.09 0.02 -0.04 6.97 7.06 2ovvA1 HIS 557 HE1 -0.20 -0.03 -0.17 -0.04 7.75 7.30 2ovvA1 ARG 558 H -0.11 0.09 0.23 -0.55 8.46 8.12 2ovvA1 ARG 558 HA 0.05 0.24 0.67 -0.75 4.34 4.54 2ovvA1 ARG 558 HB2 0.09 -0.08 0.09 -0.04 1.90 1.96 2ovvA1 ARG 558 HB3 0.16 0.02 0.11 -0.04 1.80 2.05 2ovvA1 ARG 558 HG2 0.06 0.00 0.01 -0.04 1.67 1.70 2ovvA1 ARG 558 HG3 0.04 0.11 -0.15 -0.04 1.67 1.62 2ovvA1 ARG 558 HD2 -0.06 0.06 0.09 -0.04 3.22 3.27 2ovvA1 ARG 558 HD3 -0.10 -0.08 0.03 -0.04 3.22 3.02 2ovvA1 GLY 559 H 0.61 0.08 -0.08 -0.55 8.43 8.50 2ovvA1 GLY 559 HA2 0.01 -0.06 0.29 -0.51 4.01 3.74 2ovvA1 GLY 559 HA3 -0.30 0.20 0.69 -0.51 4.01 4.08 2ovvA1 PHE 560 H 0.03 0.04 -0.06 -0.55 8.34 7.81 2ovvA1 PHE 560 HA 0.06 0.18 0.92 -0.75 4.62 5.03 2ovvA1 PHE 560 HB2 0.01 -0.02 -0.01 -0.04 3.15 3.09 2ovvA1 PHE 560 HB3 0.18 -0.02 -0.00 -0.04 3.06 3.18 2ovvA1 PHE 560 HD2 -0.14 -0.07 -0.03 -0.04 7.28 6.99 2ovvA1 PHE 560 HE2 -0.15 0.02 -0.11 -0.04 7.38 7.10 2ovvA1 PHE 560 HZ -0.10 0.02 -0.05 -0.04 7.32 7.15 2ovvA1 SER 561 H 0.28 0.15 0.16 -0.55 8.46 8.51 2ovvA1 SER 561 HA 0.14 0.18 0.59 -0.75 4.49 4.65 2ovvA1 SER 561 HB2 0.13 -0.03 0.20 -0.04 3.95 4.21 2ovvA1 SER 561 HB3 0.18 0.16 0.14 -0.04 3.93 4.37 2ovvA1 ASN 562 H 0.10 0.19 0.20 -0.55 8.53 8.47 2ovvA1 ASN 562 HA 0.04 0.13 0.50 -0.75 4.76 4.68 2ovvA1 ASN 562 HB2 0.07 0.02 0.17 -0.04 2.88 3.09 2ovvA1 ASN 562 HB3 0.05 0.11 0.08 -0.04 2.79 3.00 2ovvA1 ASN 562 HD21 0.06 0.03 0.03 -0.04 7.03 7.10 2ovvA1 ASN 562 HD22 0.07 0.07 0.11 -0.04 7.74 7.95 2ovvA1 SER 563 H 0.10 0.03 -0.14 -0.55 8.46 7.90 2ovvA1 SER 563 HA 0.06 0.15 0.42 -0.75 4.49 4.37 2ovvA1 SER 563 HB2 0.07 0.01 0.11 -0.04 3.95 4.09 2ovvA1 SER 563 HB3 0.10 -0.04 0.09 -0.04 3.93 4.03 2ovvA1 TYR 564 H 0.21 -0.01 -0.22 -0.55 8.29 7.73 2ovvA1 TYR 564 HA 0.04 0.12 0.32 -0.75 4.56 4.28 2ovvA1 TYR 564 HB2 0.07 -0.02 0.09 -0.04 3.06 3.16 2ovvA1 TYR 564 HB3 0.06 -0.00 0.07 -0.04 2.98 3.07 2ovvA1 TYR 564 HD2 -0.20 -0.03 -0.10 -0.04 7.15 6.78 2ovvA1 TYR 564 HE2 -0.52 0.08 -0.15 -0.04 6.85 6.22 2ovvA1 LEU 565 H 0.07 0.38 -0.26 -0.55 8.37 8.00 2ovvA1 LEU 565 HA -0.18 0.05 0.34 -0.75 4.35 3.81 2ovvA1 LEU 565 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 2ovvA1 LEU 565 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 2ovvA1 LEU 565 HG -0.32 -0.03 0.02 -0.04 1.64 1.27 2ovvA1 LEU 565 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.78 2ovvA1 LEU 565 HD23 -0.14 -0.02 -0.08 -0.04 0.89 0.62 2ovvA1 GLN 566 H 0.01 0.43 -0.20 -0.55 8.47 8.16 2ovvA1 GLN 566 HA 0.01 0.04 0.46 -0.75 4.36 4.11 2ovvA1 GLN 566 HB2 0.02 -0.00 0.15 -0.04 2.15 2.28 2ovvA1 GLN 566 HB3 0.02 0.05 0.22 -0.04 2.02 2.26 2ovvA1 GLN 566 HG2 0.00 0.04 -0.19 -0.04 2.40 2.21 2ovvA1 GLN 566 HG3 0.01 0.03 0.04 -0.04 2.39 2.42 2ovvA1 GLN 566 HE21 0.02 -0.04 0.01 -0.04 6.97 6.91 2ovvA1 GLN 566 HE22 0.01 0.04 0.01 -0.04 7.69 7.70 2ovvA1 LYS 567 H -0.03 0.54 0.03 -0.55 8.42 8.41 2ovvA1 LYS 567 HA -0.03 0.05 0.43 -0.75 4.32 4.01 2ovvA1 LYS 567 HB2 -0.02 -0.00 0.13 -0.04 1.87 1.94 2ovvA1 LYS 567 HB3 -0.00 0.03 0.04 -0.04 1.79 1.81 2ovvA1 LYS 567 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2ovvA1 LYS 567 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 2ovvA1 LYS 567 HD2 0.08 -0.08 -0.12 -0.04 1.69 1.52 2ovvA1 LYS 567 HD3 0.05 0.04 -0.05 -0.04 1.68 1.68 2ovvA1 LYS 567 HE2 0.03 0.04 -0.02 -0.04 2.99 2.99 2ovvA1 LYS 567 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.91 2ovvA1 PHE 568 H -0.18 0.56 -0.22 -0.55 8.34 7.95 2ovvA1 PHE 568 HA -0.22 0.09 0.42 -0.75 4.62 4.15 2ovvA1 PHE 568 HB2 -1.01 -0.02 0.04 -0.04 3.15 2.13 2ovvA1 PHE 568 HB3 -0.41 -0.06 0.07 -0.04 3.06 2.61 2ovvA1 PHE 568 HD2 -0.08 -0.02 -0.15 -0.04 7.28 6.99 2ovvA1 PHE 568 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.31 2ovvA1 PHE 568 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 2ovvA1 ASP 569 H -0.03 0.27 -0.53 -0.55 8.40 7.57 2ovvA1 ASP 569 HA -0.02 0.03 0.30 -0.75 4.63 4.17 2ovvA1 ASP 569 HB2 -0.13 0.06 -0.20 -0.04 2.71 2.40 2ovvA1 ASP 569 HB3 -0.19 0.09 0.35 -0.04 2.70 2.92 2ovvA1 HIS 570 H 0.19 0.52 0.07 -0.55 8.41 8.65 2ovvA1 HIS 570 HA 0.16 0.17 0.45 -0.75 4.63 4.67 2ovvA1 HIS 570 HB2 0.06 0.08 0.13 -0.04 3.26 3.48 2ovvA1 HIS 570 HB3 0.01 -0.18 0.06 -0.04 3.20 3.04 2ovvA1 HIS 570 HD2 -0.05 0.07 0.02 -0.04 6.97 6.97 2ovvA1 HIS 570 HE1 -0.10 0.06 0.01 -0.04 7.75 7.67 2ovvA1 PRO 571 HA -0.11 0.11 0.44 -0.51 4.44 4.37 2ovvA1 PRO 571 HB2 -0.26 -0.00 0.04 -0.04 2.28 2.02 2ovvA1 PRO 571 HB3 -0.15 0.05 0.09 -0.04 2.02 1.97 2ovvA1 PRO 571 HG2 -0.26 0.04 0.09 -0.04 2.03 1.86 2ovvA1 PRO 571 HG3 -0.16 0.10 0.11 -0.04 2.03 2.03 2ovvA1 PRO 571 HD2 -1.20 0.04 0.22 -0.04 3.68 2.70 2ovvA1 PRO 571 HD3 -0.22 0.28 0.24 -0.04 3.65 3.92 2ovvA1 LEU 572 H 0.19 0.12 -0.29 -0.55 8.37 7.85 2ovvA1 LEU 572 HA -0.04 0.08 0.34 -0.75 4.35 3.99 2ovvA1 LEU 572 HB2 0.25 -0.03 -0.00 -0.04 1.64 1.81 2ovvA1 LEU 572 HB3 0.12 0.03 -0.04 -0.04 1.64 1.72 2ovvA1 LEU 572 HG 0.12 -0.03 -0.00 -0.04 1.64 1.68 2ovvA1 LEU 572 HD13 -0.27 0.01 -0.02 -0.04 0.93 0.61 2ovvA1 LEU 572 HD23 -0.09 0.02 -0.02 -0.04 0.89 0.75 2ovvA1 ALA 573 H 0.11 0.30 -0.37 -0.55 8.40 7.90 2ovvA1 ALA 573 HA 0.07 0.20 0.36 -0.75 4.34 4.21 2ovvA1 ALA 573 HB3 0.04 0.01 -0.08 -0.04 1.41 1.35 2ovvA1 ALA 574 H -0.02 0.30 -0.37 -0.55 8.40 7.76 2ovvA1 ALA 574 HA -0.02 0.10 0.60 -0.75 4.34 4.27 2ovvA1 ALA 574 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 2ovvA1 LEU 575 H -0.12 0.36 -0.09 -0.55 8.37 7.97 2ovvA1 LEU 575 HA -0.18 0.04 0.49 -0.75 4.35 3.94 2ovvA1 LEU 575 HB2 -0.26 -0.00 0.07 -0.04 1.64 1.41 2ovvA1 LEU 575 HB3 -0.54 0.07 0.12 -0.04 1.64 1.25 2ovvA1 LEU 575 HG -1.19 -0.00 -0.13 -0.04 1.64 0.28 2ovvA1 LEU 575 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.71 2ovvA1 LEU 575 HD23 -0.35 -0.01 -0.04 -0.04 0.89 0.44 2ovvA1 TYR 576 H -0.02 0.62 -0.16 -0.55 8.29 8.18 2ovvA1 TYR 576 HA 0.03 0.10 0.80 -0.75 4.56 4.73 2ovvA1 TYR 576 HB2 0.02 -0.05 0.12 -0.04 3.06 3.11 2ovvA1 TYR 576 HB3 0.03 0.02 -0.03 -0.04 2.98 2.96 2ovvA1 TYR 576 HD2 0.04 0.03 -0.05 -0.04 7.15 7.13 2ovvA1 TYR 576 HE2 0.11 -0.01 -0.08 -0.04 6.85 6.83 2ovvA1 SER 577 H 0.10 0.14 0.01 -0.55 8.46 8.16 2ovvA1 SER 577 HA 0.05 0.30 0.29 -0.75 4.49 4.38 2ovvA1 SER 577 HB2 0.04 -0.05 0.00 -0.04 3.95 3.90 2ovvA1 SER 577 HB3 0.03 0.11 0.06 -0.04 3.93 4.09 2ovvA1 THR 578 H 0.08 0.12 -0.06 -0.55 8.28 7.87 2ovvA1 THR 578 HA 0.05 0.15 0.94 -0.75 4.39 4.78 2ovvA1 THR 578 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 2ovvA1 THR 578 HG23 0.04 0.02 -0.13 -0.04 1.22 1.11 2ovvA1 SER 579 H 0.05 0.12 0.12 -0.55 8.46 8.20 2ovvA1 SER 579 HA 0.05 -0.06 0.34 -0.75 4.49 4.06 2ovvA1 SER 579 HB2 0.01 0.17 0.01 -0.04 3.95 4.11 2ovvA1 SER 579 HB3 0.02 -0.00 0.21 -0.04 3.93 4.13 2ovvA1 THR 580 H 0.04 0.06 -0.21 -0.55 8.28 7.62 2ovvA1 THR 580 HA 0.11 0.21 0.05 -0.75 4.39 4.02 2ovvA1 THR 580 HB 0.04 -0.24 0.09 -0.04 4.32 4.17 2ovvA1 THR 580 HG23 0.11 0.05 -0.31 -0.04 1.22 1.03 2ovvA1 MET 581 H -0.04 0.00 -0.04 -0.55 8.47 7.84 2ovvA1 MET 581 HA -0.19 0.12 0.32 -0.75 4.52 4.02 2ovvA1 MET 581 HB2 -0.07 -0.10 0.09 -0.04 2.15 2.02 2ovvA1 MET 581 HB3 -0.34 0.12 0.00 -0.04 2.03 1.77 2ovvA1 MET 581 HG2 -0.09 -0.12 -0.03 -0.04 2.63 2.35 2ovvA1 MET 581 HG3 -0.25 0.10 0.03 -0.04 2.56 2.40 2ovvA1 MET 581 HE3 -0.20 0.04 0.01 -0.04 2.10 1.91 2ovvA1 GLU 582 H -0.06 -0.01 -0.37 -0.55 8.60 7.61 2ovvA1 GLU 582 HA 0.08 0.16 0.31 -0.75 4.29 4.09 2ovvA1 GLU 582 HB2 0.03 0.02 0.12 -0.04 2.09 2.21 2ovvA1 GLU 582 HB3 0.08 0.07 -0.12 -0.04 1.99 1.99 2ovvA1 GLU 582 HG2 0.14 0.08 -0.03 -0.04 2.34 2.49 2ovvA1 GLU 582 HG3 0.27 0.13 -0.06 -0.04 2.34 2.64 2ovvA1 GLN 583 H -0.16 0.61 -0.01 -0.55 8.47 8.36 2ovvA1 GLN 583 HA -0.15 0.00 0.47 -0.75 4.36 3.93 2ovvA1 GLN 583 HB2 -0.96 0.10 0.05 -0.04 2.15 1.29 2ovvA1 GLN 583 HB3 -0.89 -0.04 0.01 -0.04 2.02 1.05 2ovvA1 GLN 583 HG2 -0.11 -0.08 0.02 -0.04 2.40 2.19 2ovvA1 GLN 583 HG3 -0.10 0.23 0.02 -0.04 2.39 2.50 2ovvA1 GLN 583 HE21 0.13 -0.08 0.01 -0.04 6.97 6.99 2ovvA1 GLN 583 HE22 0.08 0.41 -0.01 -0.04 7.69 8.12 2ovvA1 HIS 584 H -0.25 0.41 -0.26 -0.55 8.41 7.77 2ovvA1 HIS 584 HA -0.06 -0.02 0.51 -0.75 4.63 4.31 2ovvA1 HIS 584 HB2 0.05 -0.03 0.09 -0.04 3.26 3.33 2ovvA1 HIS 584 HB3 -0.25 0.17 0.17 -0.04 3.20 3.24 2ovvA1 HIS 584 HD2 -0.05 0.11 -0.07 -0.04 6.97 6.92 2ovvA1 HIS 584 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.70 2ovvA1 HIS 585 H -0.28 0.55 -0.04 -0.55 8.41 8.09 2ovvA1 HIS 585 HA -0.16 0.10 0.26 -0.75 4.63 4.08 2ovvA1 HIS 585 HB2 0.06 0.06 0.10 -0.04 3.26 3.44 2ovvA1 HIS 585 HB3 0.02 -0.03 -0.11 -0.04 3.20 3.03 2ovvA1 HIS 585 HD2 0.10 -0.01 -0.03 -0.04 6.97 6.99 2ovvA1 HIS 585 HE1 -0.04 -0.10 -0.26 -0.04 7.75 7.30 2ovvA1 PHE 586 H 0.16 0.52 -0.18 -0.55 8.34 8.29 2ovvA1 PHE 586 HA 0.03 0.03 0.52 -0.75 4.62 4.45 2ovvA1 PHE 586 HB2 0.01 0.03 0.09 -0.04 3.15 3.23 2ovvA1 PHE 586 HB3 -0.06 0.10 0.11 -0.04 3.06 3.18 2ovvA1 PHE 586 HD2 0.02 0.04 -0.09 -0.04 7.28 7.21 2ovvA1 PHE 586 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 2ovvA1 PHE 586 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 2ovvA1 SER 587 H -0.02 0.63 -0.09 -0.55 8.46 8.43 2ovvA1 SER 587 HA -0.16 -0.04 0.47 -0.75 4.49 3.99 2ovvA1 SER 587 HB2 0.12 -0.00 0.12 -0.04 3.95 4.15 2ovvA1 SER 587 HB3 0.03 0.13 0.20 -0.04 3.93 4.25 2ovvA1 GLN 588 H -0.21 0.66 -0.18 -0.55 8.47 8.20 2ovvA1 GLN 588 HA -0.14 -0.03 0.37 -0.75 4.36 3.82 2ovvA1 GLN 588 HB2 -0.19 0.19 0.11 -0.04 2.15 2.22 2ovvA1 GLN 588 HB3 -0.17 -0.06 -0.03 -0.04 2.02 1.72 2ovvA1 GLN 588 HG2 -0.65 0.01 -0.01 -0.04 2.40 1.71 2ovvA1 GLN 588 HG3 -0.50 0.09 -0.16 -0.04 2.39 1.78 2ovvA1 GLN 588 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.83 2ovvA1 GLN 588 HE22 -0.14 0.04 -0.08 -0.04 7.69 7.47 2ovvA1 THR 589 H -0.11 0.51 -0.19 -0.55 8.28 7.94 2ovvA1 THR 589 HA 0.00 0.02 0.45 -0.75 4.39 4.11 2ovvA1 THR 589 HB -0.14 0.13 0.18 -0.04 4.32 4.45 2ovvA1 THR 589 HG23 0.18 -0.04 -0.13 -0.04 1.22 1.19 2ovvA1 VAL 590 H -0.33 0.57 -0.09 -0.55 8.24 7.83 2ovvA1 VAL 590 HA -0.05 -0.03 0.43 -0.75 4.13 3.72 2ovvA1 VAL 590 HB -0.27 0.17 0.16 -0.04 2.12 2.14 2ovvA1 VAL 590 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 2ovvA1 VAL 590 HG23 -0.65 0.01 0.01 -0.04 0.95 0.28 2ovvA1 SER 591 H -0.09 0.57 -0.15 -0.55 8.46 8.25 2ovvA1 SER 591 HA -0.02 -0.02 0.28 -0.75 4.49 3.97 2ovvA1 SER 591 HB2 -0.06 0.11 0.10 -0.04 3.95 4.05 2ovvA1 SER 591 HB3 -0.04 -0.06 -0.00 -0.04 3.93 3.78 2ovvA1 ILE 592 H -0.04 0.57 -0.25 -0.55 8.25 7.97 2ovvA1 ILE 592 HA -0.12 0.00 0.42 -0.75 4.18 3.73 2ovvA1 ILE 592 HB -0.03 0.13 0.14 -0.04 1.89 2.09 2ovvA1 ILE 592 HG12 -0.16 -0.06 -0.04 -0.04 1.49 1.19 2ovvA1 ILE 592 HG13 -0.11 0.12 0.04 -0.04 1.21 1.22 2ovvA1 ILE 592 HG23 -0.17 -0.02 -0.12 -0.04 0.93 0.58 2ovvA1 ILE 592 HD13 -0.19 -0.02 -0.14 -0.04 0.88 0.49 2ovvA1 LEU 593 H 0.13 0.51 -0.16 -0.55 8.37 8.30 2ovvA1 LEU 593 HA 0.28 0.06 0.31 -0.75 4.35 4.25 2ovvA1 LEU 593 HB2 0.16 0.18 0.15 -0.04 1.64 2.09 2ovvA1 LEU 593 HB3 0.26 -0.14 -0.01 -0.04 1.64 1.70 2ovvA1 LEU 593 HG 0.31 0.19 0.03 -0.04 1.64 2.13 2ovvA1 LEU 593 HD13 0.21 -0.03 -0.08 -0.04 0.93 0.98 2ovvA1 LEU 593 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 2ovvA1 GLN 594 H 0.05 0.38 -0.53 -0.55 8.47 7.83 2ovvA1 GLN 594 HA 0.07 -0.00 0.40 -0.75 4.36 4.07 2ovvA1 GLN 594 HB2 0.02 0.16 0.07 -0.04 2.15 2.37 2ovvA1 GLN 594 HB3 0.02 -0.08 0.04 -0.04 2.02 1.96 2ovvA1 GLN 594 HG2 0.05 -0.07 -0.02 -0.04 2.40 2.32 2ovvA1 GLN 594 HG3 0.10 -0.01 -0.12 -0.04 2.39 2.32 2ovvA1 GLN 594 HE21 0.06 -0.03 -0.06 -0.04 6.97 6.90 2ovvA1 GLN 594 HE22 0.09 -0.03 -0.06 -0.04 7.69 7.64 2ovvA1 LEU 595 H -0.02 0.35 -0.38 -0.55 8.37 7.77 2ovvA1 LEU 595 HA -0.04 0.00 0.55 -0.75 4.35 4.10 2ovvA1 LEU 595 HB2 -0.52 0.13 0.04 -0.04 1.64 1.25 2ovvA1 LEU 595 HB3 -0.28 -0.03 -0.01 -0.04 1.64 1.28 2ovvA1 LEU 595 HG -0.18 0.19 0.09 -0.04 1.64 1.70 2ovvA1 LEU 595 HD13 -0.48 -0.00 0.02 -0.04 0.93 0.43 2ovvA1 LEU 595 HD23 -0.11 -0.03 -0.00 -0.04 0.89 0.71 2ovvA1 GLU 596 H 0.02 0.10 0.15 -0.55 8.60 8.32 2ovvA1 GLU 596 HA 0.07 0.01 0.33 -0.75 4.29 3.94 2ovvA1 GLU 596 HB2 0.03 0.02 0.17 -0.04 2.09 2.28 2ovvA1 GLU 596 HB3 0.06 0.01 0.08 -0.04 1.99 2.09 2ovvA1 GLU 596 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 2ovvA1 GLU 596 HG3 0.03 0.01 0.07 -0.04 2.34 2.42 2ovvA1 GLY 597 H 0.09 0.09 0.19 -0.55 8.43 8.26 2ovvA1 GLY 597 HA2 0.05 -0.05 0.34 -0.51 4.01 3.84 2ovvA1 GLY 597 HA3 0.06 0.11 0.41 -0.51 4.01 4.08 2ovvA1 HIS 598 H 0.25 0.60 -0.22 -0.55 8.41 8.49 2ovvA1 HIS 598 HA 0.10 0.15 0.76 -0.75 4.63 4.88 2ovvA1 HIS 598 HB2 0.09 0.23 -0.01 -0.04 3.26 3.54 2ovvA1 HIS 598 HB3 0.22 -0.08 0.06 -0.04 3.20 3.36 2ovvA1 HIS 598 HD2 -0.01 -0.06 -0.03 -0.04 6.97 6.82 2ovvA1 HIS 598 HE1 -0.00 -0.05 -0.08 -0.04 7.75 7.58 2ovvA1 ASN 599 H 0.12 0.03 -0.10 -0.55 8.53 8.03 2ovvA1 ASN 599 HA 0.12 0.17 0.63 -0.75 4.76 4.92 2ovvA1 ASN 599 HB2 0.11 0.25 0.13 -0.04 2.88 3.32 2ovvA1 ASN 599 HB3 0.08 -0.08 0.19 -0.04 2.79 2.94 2ovvA1 ASN 599 HD21 -0.03 0.05 -0.19 -0.04 7.03 6.82 2ovvA1 ASN 599 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2ovvA1 ILE 600 H -0.22 0.50 0.24 -0.55 8.25 8.21 2ovvA1 ILE 600 HA -0.04 0.01 0.31 -0.75 4.18 3.71 2ovvA1 ILE 600 HB -0.49 -0.05 0.08 -0.04 1.89 1.38 2ovvA1 ILE 600 HG12 -0.99 0.13 0.09 -0.04 1.49 0.67 2ovvA1 ILE 600 HG13 -1.50 -0.04 -0.19 -0.04 1.21 -0.56 2ovvA1 ILE 600 HG23 -0.39 0.05 -0.12 -0.04 0.93 0.43 2ovvA1 ILE 600 HD13 -1.32 0.01 -0.05 -0.04 0.88 -0.52 2ovvA1 PHE 601 H 0.11 0.10 -0.58 -0.55 8.34 7.42 2ovvA1 PHE 601 HA 0.16 0.17 0.77 -0.75 4.62 4.98 2ovvA1 PHE 601 HB2 0.38 0.05 -0.01 -0.04 3.15 3.53 2ovvA1 PHE 601 HB3 0.27 -0.04 0.13 -0.04 3.06 3.37 2ovvA1 PHE 601 HD2 0.05 0.02 -0.06 -0.04 7.28 7.25 2ovvA1 PHE 601 HE2 0.14 0.03 -0.12 -0.04 7.38 7.39 2ovvA1 PHE 601 HZ 0.10 0.06 -0.15 -0.04 7.32 7.28 2ovvA1 SER 602 H 0.14 0.33 -0.29 -0.55 8.46 8.09 2ovvA1 SER 602 HA 0.09 0.09 0.25 -0.75 4.49 4.17 2ovvA1 SER 602 HB2 0.04 -0.02 0.07 -0.04 3.95 4.01 2ovvA1 SER 602 HB3 0.07 0.07 0.13 -0.04 3.93 4.15 2ovvA1 THR 603 H 0.10 0.06 -0.25 -0.55 8.28 7.64 2ovvA1 THR 603 HA 0.04 0.16 0.63 -0.75 4.39 4.47 2ovvA1 THR 603 HB 0.02 0.00 0.07 -0.04 4.32 4.38 2ovvA1 THR 603 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.18 2ovvA1 LEU 604 H 0.14 0.29 -0.42 -0.55 8.37 7.83 2ovvA1 LEU 604 HA 0.06 0.03 0.58 -0.75 4.35 4.26 2ovvA1 LEU 604 HB2 0.19 0.17 -0.00 -0.04 1.64 1.96 2ovvA1 LEU 604 HB3 0.08 -0.17 -0.00 -0.04 1.64 1.51 2ovvA1 LEU 604 HG 0.22 -0.03 -0.04 -0.04 1.64 1.75 2ovvA1 LEU 604 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2ovvA1 LEU 604 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.78 2ovvA1 SER 605 H 0.04 0.05 0.15 -0.55 8.46 8.16 2ovvA1 SER 605 HA 0.03 0.19 0.58 -0.75 4.49 4.54 2ovvA1 SER 605 HB2 0.02 -0.00 0.17 -0.04 3.95 4.10 2ovvA1 SER 605 HB3 0.02 0.14 0.17 -0.04 3.93 4.22 2ovvA1 SER 606 H 0.02 0.19 0.15 -0.55 8.46 8.28 2ovvA1 SER 606 HA 0.04 0.17 0.45 -0.75 4.49 4.40 2ovvA1 SER 606 HB2 0.02 -0.04 0.10 -0.04 3.95 4.00 2ovvA1 SER 606 HB3 0.03 0.05 0.04 -0.04 3.93 4.00 2ovvA1 SER 607 H 0.04 0.09 -0.12 -0.55 8.46 7.91 2ovvA1 SER 607 HA 0.05 0.13 0.41 -0.75 4.49 4.33 2ovvA1 SER 607 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 2ovvA1 SER 607 HB3 0.02 0.06 -0.04 -0.04 3.93 3.93 2ovvA1 GLU 608 H 0.04 0.06 -0.20 -0.55 8.60 7.95 2ovvA1 GLU 608 HA -0.00 0.06 0.45 -0.75 4.29 4.05 2ovvA1 GLU 608 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 2ovvA1 GLU 608 HB3 -0.00 0.04 0.00 -0.04 1.99 1.99 2ovvA1 GLU 608 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2ovvA1 GLU 608 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 2ovvA1 TYR 609 H 0.15 0.55 -0.31 -0.55 8.29 8.14 2ovvA1 TYR 609 HA -0.12 0.02 0.47 -0.75 4.56 4.18 2ovvA1 TYR 609 HB2 0.04 0.14 0.02 -0.04 3.06 3.22 2ovvA1 TYR 609 HB3 0.02 0.10 0.13 -0.04 2.98 3.20 2ovvA1 TYR 609 HD2 0.11 0.05 -0.13 -0.04 7.15 7.14 2ovvA1 TYR 609 HE2 0.16 -0.03 -0.09 -0.04 6.85 6.84 2ovvA1 GLU 610 H 0.16 0.54 -0.08 -0.55 8.60 8.68 2ovvA1 GLU 610 HA 0.06 0.03 0.33 -0.75 4.29 3.96 2ovvA1 GLU 610 HB2 0.05 0.07 0.09 -0.04 2.09 2.26 2ovvA1 GLU 610 HB3 0.06 -0.03 0.03 -0.04 1.99 2.01 2ovvA1 GLU 610 HG2 0.13 -0.02 0.02 -0.04 2.34 2.43 2ovvA1 GLU 610 HG3 0.15 0.24 0.11 -0.04 2.34 2.81 2ovvA1 GLN 611 H -0.01 0.42 -0.35 -0.55 8.47 7.98 2ovvA1 GLN 611 HA -0.02 0.02 0.40 -0.75 4.36 4.00 2ovvA1 GLN 611 HB2 -0.01 0.06 0.10 -0.04 2.15 2.25 2ovvA1 GLN 611 HB3 -0.04 0.09 0.16 -0.04 2.02 2.19 2ovvA1 GLN 611 HG2 -0.03 -0.03 -0.19 -0.04 2.40 2.11 2ovvA1 GLN 611 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 2ovvA1 GLN 611 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.89 2ovvA1 GLN 611 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 2ovvA1 VAL 612 H -0.17 0.72 -0.01 -0.55 8.24 8.23 2ovvA1 VAL 612 HA -0.14 0.01 0.42 -0.75 4.13 3.67 2ovvA1 VAL 612 HB -0.31 0.02 0.12 -0.04 2.12 1.91 2ovvA1 VAL 612 HG13 -1.05 0.03 0.00 -0.04 0.97 -0.08 2ovvA1 VAL 612 HG23 -0.26 0.00 0.03 -0.04 0.95 0.69 2ovvA1 LEU 613 H -0.28 0.62 -0.15 -0.55 8.37 8.01 2ovvA1 LEU 613 HA -0.01 0.03 0.44 -0.75 4.35 4.05 2ovvA1 LEU 613 HB2 -0.19 0.14 0.10 -0.04 1.64 1.65 2ovvA1 LEU 613 HB3 0.11 -0.02 -0.04 -0.04 1.64 1.66 2ovvA1 LEU 613 HG 0.03 -0.01 0.01 -0.04 1.64 1.64 2ovvA1 LEU 613 HD13 -0.39 0.01 -0.11 -0.04 0.93 0.41 2ovvA1 LEU 613 HD23 -0.40 0.01 -0.06 -0.04 0.89 0.39 2ovvA1 GLU 614 H -0.05 0.45 -0.33 -0.55 8.60 8.11 2ovvA1 GLU 614 HA -0.08 0.02 0.53 -0.75 4.29 4.01 2ovvA1 GLU 614 HB2 -0.02 0.15 0.15 -0.04 2.09 2.33 2ovvA1 GLU 614 HB3 -0.03 0.13 0.13 -0.04 1.99 2.18 2ovvA1 GLU 614 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 2ovvA1 GLU 614 HG3 -0.03 -0.03 -0.06 -0.04 2.34 2.17 2ovvA1 ILE 615 H -0.05 0.46 -0.13 -0.55 8.25 7.99 2ovvA1 ILE 615 HA -0.02 0.01 0.43 -0.75 4.18 3.84 2ovvA1 ILE 615 HB -0.04 0.18 0.19 -0.04 1.89 2.18 2ovvA1 ILE 615 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 2ovvA1 ILE 615 HG13 -0.02 0.11 0.03 -0.04 1.21 1.28 2ovvA1 ILE 615 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.70 2ovvA1 ILE 615 HD13 -0.01 -0.04 -0.14 -0.04 0.88 0.64 2ovvA1 ILE 616 H -0.00 0.49 -0.23 -0.55 8.25 7.96 2ovvA1 ILE 616 HA 0.07 0.04 0.34 -0.75 4.18 3.88 2ovvA1 ILE 616 HB 0.17 0.07 0.15 -0.04 1.89 2.24 2ovvA1 ILE 616 HG12 0.15 0.10 0.04 -0.04 1.49 1.74 2ovvA1 ILE 616 HG13 0.06 -0.01 0.03 -0.04 1.21 1.24 2ovvA1 ILE 616 HG23 0.30 -0.01 -0.13 -0.04 0.93 1.04 2ovvA1 ILE 616 HD13 0.18 -0.03 -0.11 -0.04 0.88 0.88 2ovvA1 ARG 617 H -0.13 0.51 -0.19 -0.55 8.46 8.10 2ovvA1 ARG 617 HA -0.75 0.01 0.27 -0.75 4.34 3.12 2ovvA1 ARG 617 HB2 -1.14 0.12 0.14 -0.04 1.90 0.98 2ovvA1 ARG 617 HB3 -0.40 0.03 0.15 -0.04 1.80 1.54 2ovvA1 ARG 617 HG2 -0.50 -0.05 -0.13 -0.04 1.67 0.94 2ovvA1 ARG 617 HG3 -1.69 -0.01 0.01 -0.04 1.67 -0.06 2ovvA1 ARG 617 HD2 -0.24 -0.02 -0.04 -0.04 3.22 2.88 2ovvA1 ARG 617 HD3 -0.34 0.01 -0.03 -0.04 3.22 2.82 2ovvA1 LYS 618 H -0.13 0.57 -0.16 -0.55 8.42 8.15 2ovvA1 LYS 618 HA -0.09 -0.02 0.30 -0.75 4.32 3.76 2ovvA1 LYS 618 HB2 -0.04 0.11 0.10 -0.04 1.87 2.00 2ovvA1 LYS 618 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 2ovvA1 LYS 618 HG2 -0.04 -0.06 0.00 -0.04 1.46 1.32 2ovvA1 LYS 618 HG3 -0.08 0.01 0.04 -0.04 1.46 1.39 2ovvA1 LYS 618 HD2 -0.03 0.10 -0.08 -0.04 1.69 1.64 2ovvA1 LYS 618 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 2ovvA1 LYS 618 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2ovvA1 LYS 618 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2ovvA1 ALA 619 H -0.03 0.47 -0.34 -0.55 8.40 7.96 2ovvA1 ALA 619 HA -0.01 0.00 0.37 -0.75 4.34 3.96 2ovvA1 ALA 619 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 2ovvA1 ILE 620 H 0.03 0.62 -0.08 -0.55 8.25 8.28 2ovvA1 ILE 620 HA 0.14 0.05 0.35 -0.75 4.18 3.96 2ovvA1 ILE 620 HB 0.12 0.04 0.11 -0.04 1.89 2.12 2ovvA1 ILE 620 HG12 0.22 0.03 -0.04 -0.04 1.49 1.65 2ovvA1 ILE 620 HG13 0.16 0.11 0.06 -0.04 1.21 1.49 2ovvA1 ILE 620 HG23 0.23 -0.01 -0.07 -0.04 0.93 1.04 2ovvA1 ILE 620 HD13 0.30 -0.02 -0.17 -0.04 0.88 0.95 2ovvA1 ILE 621 H -0.02 0.59 -0.12 -0.55 8.25 8.15 2ovvA1 ILE 621 HA 0.03 -0.07 0.36 -0.75 4.18 3.75 2ovvA1 ILE 621 HB -0.04 0.13 0.11 -0.04 1.89 2.05 2ovvA1 ILE 621 HG12 -0.12 0.29 0.04 -0.04 1.49 1.65 2ovvA1 ILE 621 HG13 -0.09 -0.06 -0.04 -0.04 1.21 0.98 2ovvA1 ILE 621 HG23 -0.00 -0.04 -0.08 -0.04 0.93 0.77 2ovvA1 ILE 621 HD13 -0.03 -0.03 -0.17 -0.04 0.88 0.61 2ovvA1 ALA 622 H 0.01 0.52 -0.30 -0.55 8.40 8.08 2ovvA1 ALA 622 HA 0.03 -0.06 0.33 -0.75 4.34 3.89 2ovvA1 ALA 622 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2ovvA1 THR 623 H 0.07 0.44 -0.54 -0.55 8.28 7.69 2ovvA1 THR 623 HA 0.04 0.06 0.44 -0.75 4.39 4.18 2ovvA1 THR 623 HB 0.14 -0.12 0.11 -0.04 4.32 4.41 2ovvA1 THR 623 HG23 -0.06 0.06 -0.03 -0.04 1.22 1.15 2ovvA1 ASP 624 H 0.09 0.60 -0.32 -0.55 8.40 8.22 2ovvA1 ASP 624 HA 0.13 -0.04 0.72 -0.75 4.63 4.68 2ovvA1 ASP 624 HB2 0.08 0.03 0.20 -0.04 2.71 2.98 2ovvA1 ASP 624 HB3 0.07 0.19 0.26 -0.04 2.70 3.19 2ovvA1 LEU 625 H 0.14 0.24 0.15 -0.55 8.37 8.35 2ovvA1 LEU 625 HA 0.08 0.16 0.29 -0.75 4.35 4.13 2ovvA1 LEU 625 HB2 0.13 0.12 0.13 -0.04 1.64 1.97 2ovvA1 LEU 625 HB3 0.20 -0.07 0.02 -0.04 1.64 1.75 2ovvA1 LEU 625 HG 0.11 -0.05 0.03 -0.04 1.64 1.69 2ovvA1 LEU 625 HD13 -0.23 0.03 0.03 -0.04 0.93 0.71 2ovvA1 LEU 625 HD23 0.25 0.01 -0.02 -0.04 0.89 1.08 2ovvA1 ALA 626 H 0.17 0.02 -0.34 -0.55 8.40 7.70 2ovvA1 ALA 626 HA 0.38 0.11 0.54 -0.75 4.34 4.62 2ovvA1 ALA 626 HB3 0.13 0.00 0.07 -0.04 1.41 1.57 2ovvA1 LEU 627 H 0.12 0.58 -0.18 -0.55 8.37 8.34 2ovvA1 LEU 627 HA 0.08 0.03 0.52 -0.75 4.35 4.23 2ovvA1 LEU 627 HB2 0.06 0.31 0.09 -0.04 1.64 2.05 2ovvA1 LEU 627 HB3 0.03 -0.06 0.06 -0.04 1.64 1.64 2ovvA1 LEU 627 HG 0.07 -0.15 0.04 -0.04 1.64 1.56 2ovvA1 LEU 627 HD13 0.04 0.04 -0.02 -0.04 0.93 0.95 2ovvA1 LEU 627 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.85 2ovvA1 TYR 628 H 0.12 0.30 -0.36 -0.55 8.29 7.80 2ovvA1 TYR 628 HA -0.12 0.07 0.32 -0.75 4.56 4.07 2ovvA1 TYR 628 HB2 -0.19 0.07 0.06 -0.04 3.06 2.96 2ovvA1 TYR 628 HB3 -0.36 0.18 0.17 -0.04 2.98 2.93 2ovvA1 TYR 628 HD2 -1.03 0.01 -0.03 -0.04 7.15 6.06 2ovvA1 TYR 628 HE2 -0.43 0.05 0.00 -0.04 6.85 6.44 2ovvA1 PHE 629 H -0.01 0.27 -0.23 -0.55 8.34 7.83 2ovvA1 PHE 629 HA -0.53 0.11 0.33 -0.75 4.62 3.78 2ovvA1 PHE 629 HB2 -0.05 0.02 0.12 -0.04 3.15 3.20 2ovvA1 PHE 629 HB3 -0.08 0.02 0.06 -0.04 3.06 3.01 2ovvA1 PHE 629 HD2 0.05 0.09 0.10 -0.04 7.28 7.48 2ovvA1 PHE 629 HE2 0.11 0.02 -0.06 -0.04 7.38 7.41 2ovvA1 PHE 629 HZ 0.10 -0.05 -0.04 -0.04 7.32 7.29 2ovvA1 GLY 630 H 0.03 0.20 -0.15 -0.55 8.43 7.96 2ovvA1 GLY 630 HA2 -0.03 0.05 0.37 -0.51 4.01 3.89 2ovvA1 GLY 630 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 2ovvA1 ASN 631 H -0.12 0.44 -0.21 -0.55 8.53 8.09 2ovvA1 ASN 631 HA -0.07 -0.01 0.38 -0.75 4.76 4.30 2ovvA1 ASN 631 HB2 -0.05 0.07 0.10 -0.04 2.88 2.96 2ovvA1 ASN 631 HB3 -0.12 0.08 0.12 -0.04 2.79 2.82 2ovvA1 ASN 631 HD21 -0.02 0.29 0.07 -0.04 7.03 7.32 2ovvA1 ASN 631 HD22 -0.02 0.02 -0.14 -0.04 7.74 7.56 2ovvA1 ARG 632 H -0.42 0.76 -0.09 -0.55 8.46 8.16 2ovvA1 ARG 632 HA -0.17 0.00 0.34 -0.75 4.34 3.76 2ovvA1 ARG 632 HB2 -0.96 0.10 0.11 -0.04 1.90 1.11 2ovvA1 ARG 632 HB3 -0.51 0.06 0.04 -0.04 1.80 1.35 2ovvA1 ARG 632 HG2 -0.11 -0.09 0.07 -0.04 1.67 1.50 2ovvA1 ARG 632 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 2ovvA1 ARG 632 HD2 -0.05 -0.00 -0.06 -0.04 3.22 3.07 2ovvA1 ARG 632 HD3 0.01 -0.01 -0.24 -0.04 3.22 2.94 2ovvA1 LYS 633 H -0.16 0.46 -0.23 -0.55 8.42 7.93 2ovvA1 LYS 633 HA -0.06 0.03 0.46 -0.75 4.32 3.99 2ovvA1 LYS 633 HB2 -0.05 0.10 0.14 -0.04 1.87 2.02 2ovvA1 LYS 633 HB3 -0.05 0.09 0.14 -0.04 1.79 1.94 2ovvA1 LYS 633 HG2 -0.03 -0.05 -0.12 -0.04 1.46 1.22 2ovvA1 LYS 633 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 2ovvA1 LYS 633 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2ovvA1 LYS 633 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2ovvA1 LYS 633 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2ovvA1 LYS 633 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2ovvA1 GLN 634 H -0.07 0.55 -0.12 -0.55 8.47 8.28 2ovvA1 GLN 634 HA -0.04 0.01 0.47 -0.75 4.36 4.04 2ovvA1 GLN 634 HB2 -0.06 0.16 0.17 -0.04 2.15 2.37 2ovvA1 GLN 634 HB3 -0.06 -0.08 0.02 -0.04 2.02 1.86 2ovvA1 GLN 634 HG2 -0.04 0.22 0.10 -0.04 2.40 2.64 2ovvA1 GLN 634 HG3 -0.03 -0.05 0.01 -0.04 2.39 2.27 2ovvA1 GLN 634 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2ovvA1 GLN 634 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 2ovvA1 LEU 635 H -0.08 0.52 -0.17 -0.55 8.37 8.10 2ovvA1 LEU 635 HA -0.07 -0.02 0.29 -0.75 4.35 3.80 2ovvA1 LEU 635 HB2 -0.07 0.11 0.11 -0.04 1.64 1.75 2ovvA1 LEU 635 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.51 2ovvA1 LEU 635 HG -0.06 0.11 -0.01 -0.04 1.64 1.63 2ovvA1 LEU 635 HD13 -0.04 0.01 -0.21 -0.04 0.93 0.65 2ovvA1 LEU 635 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.69 2ovvA1 GLU 636 H -0.04 0.59 -0.13 -0.55 8.60 8.47 2ovvA1 GLU 636 HA 0.03 0.02 0.51 -0.75 4.29 4.11 2ovvA1 GLU 636 HB2 -0.03 0.05 0.13 -0.04 2.09 2.20 2ovvA1 GLU 636 HB3 -0.02 0.10 0.19 -0.04 1.99 2.22 2ovvA1 GLU 636 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.30 2ovvA1 GLU 636 HG3 0.02 -0.03 -0.12 -0.04 2.34 2.17 2ovvA1 GLU 637 H -0.02 0.58 -0.14 -0.55 8.60 8.47 2ovvA1 GLU 637 HA 0.01 -0.00 0.40 -0.75 4.29 3.95 2ovvA1 GLU 637 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 2ovvA1 GLU 637 HB3 -0.02 0.12 0.18 -0.04 1.99 2.23 2ovvA1 GLU 637 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2ovvA1 GLU 637 HG3 -0.01 -0.02 -0.15 -0.04 2.34 2.12 2ovvA1 MET 638 H -0.02 0.45 -0.30 -0.55 8.47 8.04 2ovvA1 MET 638 HA -0.02 -0.01 0.33 -0.75 4.52 4.06 2ovvA1 MET 638 HB2 -0.07 0.16 0.12 -0.04 2.15 2.32 2ovvA1 MET 638 HB3 -0.08 -0.13 -0.10 -0.04 2.03 1.68 2ovvA1 MET 638 HG2 -0.16 -0.05 -0.09 -0.04 2.63 2.29 2ovvA1 MET 638 HG3 -0.12 0.20 0.01 -0.04 2.56 2.60 2ovvA1 MET 638 HE3 -0.20 -0.01 -0.09 -0.04 2.10 1.76 2ovvA1 TYR 639 H 0.12 0.63 -0.04 -0.55 8.29 8.44 2ovvA1 TYR 639 HA -0.01 0.00 0.52 -0.75 4.56 4.31 2ovvA1 TYR 639 HB2 -0.02 0.05 0.13 -0.04 3.06 3.18 2ovvA1 TYR 639 HB3 -0.02 0.05 0.14 -0.04 2.98 3.11 2ovvA1 TYR 639 HD2 -0.01 -0.04 -0.06 -0.04 7.15 7.01 2ovvA1 TYR 639 HE2 0.00 0.04 -0.01 -0.04 6.85 6.84 2ovvA1 GLN 640 H 0.08 0.55 -0.10 -0.55 8.47 8.46 2ovvA1 GLN 640 HA -0.07 0.05 0.31 -0.75 4.36 3.90 2ovvA1 GLN 640 HB2 0.02 0.08 0.12 -0.04 2.15 2.33 2ovvA1 GLN 640 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 2ovvA1 GLN 640 HG2 0.10 0.11 0.05 -0.04 2.40 2.62 2ovvA1 GLN 640 HG3 0.05 -0.06 0.01 -0.04 2.39 2.35 2ovvA1 GLN 640 HE21 0.20 -0.00 -0.03 -0.04 6.97 7.10 2ovvA1 GLN 640 HE22 0.13 -0.01 -0.01 -0.04 7.69 7.76 2ovvA1 THR 641 H -0.02 0.39 -0.19 -0.55 8.28 7.91 2ovvA1 THR 641 HA -0.04 0.14 0.77 -0.75 4.39 4.51 2ovvA1 THR 641 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 2ovvA1 THR 641 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 2ovvA1 GLY 642 H -0.12 0.37 -0.47 -0.55 8.43 7.67 2ovvA1 GLY 642 HA2 -0.13 0.08 0.36 -0.51 4.01 3.82 2ovvA1 GLY 642 HA3 -0.07 0.01 0.45 -0.51 4.01 3.88 2ovvA1 SER 643 H -0.01 0.33 -0.09 -0.55 8.46 8.14 2ovvA1 SER 643 HA 0.04 0.18 0.66 -0.75 4.49 4.61 2ovvA1 SER 643 HB2 0.07 -0.07 0.08 -0.04 3.95 4.00 2ovvA1 SER 643 HB3 0.02 0.06 -0.06 -0.04 3.93 3.91 2ovvA1 LEU 644 H 0.03 0.25 -0.20 -0.55 8.37 7.90 2ovvA1 LEU 644 HA 0.11 -0.05 0.29 -0.75 4.35 3.94 2ovvA1 LEU 644 HB2 0.04 -0.03 -0.13 -0.04 1.64 1.48 2ovvA1 LEU 644 HB3 0.08 0.08 -0.02 -0.04 1.64 1.74 2ovvA1 LEU 644 HG 0.08 -0.05 -0.39 -0.04 1.64 1.24 2ovvA1 LEU 644 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 2ovvA1 LEU 644 HD23 0.07 0.03 -0.08 -0.04 0.89 0.87 2ovvA1 ASN 645 H 0.58 0.13 0.15 -0.55 8.53 8.83 2ovvA1 ASN 645 HA 0.06 0.18 0.83 -0.75 4.76 5.08 2ovvA1 ASN 645 HB2 0.04 0.23 -0.09 -0.04 2.88 3.02 2ovvA1 ASN 645 HB3 -0.12 -0.07 0.22 -0.04 2.79 2.78 2ovvA1 ASN 645 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 2ovvA1 ASN 645 HD22 -0.07 0.06 -0.00 -0.04 7.74 7.69 2ovvA1 LEU 646 H -0.08 0.28 0.10 -0.55 8.37 8.12 2ovvA1 LEU 646 HA -0.04 0.08 0.37 -0.75 4.35 4.00 2ovvA1 LEU 646 HB2 -0.31 0.03 0.08 -0.04 1.64 1.40 2ovvA1 LEU 646 HB3 -0.22 0.04 0.09 -0.04 1.64 1.52 2ovvA1 LEU 646 HG -0.06 -0.01 -0.02 -0.04 1.64 1.52 2ovvA1 LEU 646 HD13 -0.14 0.04 0.01 -0.04 0.93 0.80 2ovvA1 LEU 646 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2ovvA1 HIS 647 H -0.17 0.05 -0.27 -0.55 8.41 7.47 2ovvA1 HIS 647 HA -0.03 0.17 0.60 -0.75 4.63 4.61 2ovvA1 HIS 647 HB2 -0.04 0.00 -0.03 -0.04 3.26 3.15 2ovvA1 HIS 647 HB3 -0.03 -0.00 0.11 -0.04 3.20 3.23 2ovvA1 HIS 647 HD2 -0.02 0.01 0.02 -0.04 6.97 6.93 2ovvA1 HIS 647 HE1 -0.03 0.04 -0.01 -0.04 7.75 7.71 2ovvA1 ASN 648 H -0.04 0.40 -0.36 -0.55 8.53 7.98 2ovvA1 ASN 648 HA -0.06 0.07 0.66 -0.75 4.76 4.68 2ovvA1 ASN 648 HB2 -0.25 0.05 0.10 -0.04 2.88 2.75 2ovvA1 ASN 648 HB3 -0.38 0.19 0.27 -0.04 2.79 2.82 2ovvA1 ASN 648 HD21 -0.24 0.01 0.03 -0.04 7.03 6.79 2ovvA1 ASN 648 HD22 -0.41 0.10 0.05 -0.04 7.74 7.43 2ovvA1 GLN 649 H -0.01 0.22 0.15 -0.55 8.47 8.28 2ovvA1 GLN 649 HA 0.02 0.13 0.39 -0.75 4.36 4.14 2ovvA1 GLN 649 HB2 0.01 0.08 0.14 -0.04 2.15 2.33 2ovvA1 GLN 649 HB3 0.01 -0.04 0.10 -0.04 2.02 2.04 2ovvA1 GLN 649 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 2ovvA1 GLN 649 HG3 0.01 -0.01 -0.14 -0.04 2.39 2.21 2ovvA1 GLN 649 HE21 0.03 0.02 -0.02 -0.04 6.97 6.95 2ovvA1 GLN 649 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 2ovvA1 SER 650 H 0.01 0.11 -0.11 -0.55 8.46 7.92 2ovvA1 SER 650 HA 0.05 0.10 0.49 -0.75 4.49 4.37 2ovvA1 SER 650 HB2 0.06 0.05 0.07 -0.04 3.95 4.09 2ovvA1 SER 650 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 2ovvA1 HIS 651 H 0.14 0.11 -0.23 -0.55 8.41 7.89 2ovvA1 HIS 651 HA 0.01 0.05 0.43 -0.75 4.63 4.37 2ovvA1 HIS 651 HB2 0.00 0.31 0.19 -0.04 3.26 3.72 2ovvA1 HIS 651 HB3 0.00 -0.04 -0.06 -0.04 3.20 3.06 2ovvA1 HIS 651 HD2 0.01 -0.12 -0.11 -0.04 6.97 6.71 2ovvA1 HIS 651 HE1 0.01 0.29 0.01 -0.04 7.75 8.02 2ovvA1 ARG 652 H 0.09 0.56 -0.10 -0.55 8.46 8.46 2ovvA1 ARG 652 HA 0.07 0.03 0.42 -0.75 4.34 4.10 2ovvA1 ARG 652 HB2 0.03 0.20 0.08 -0.04 1.90 2.16 2ovvA1 ARG 652 HB3 0.05 0.04 0.09 -0.04 1.80 1.94 2ovvA1 ARG 652 HG2 0.11 -0.08 -0.07 -0.04 1.67 1.59 2ovvA1 ARG 652 HG3 0.01 0.02 0.08 -0.04 1.67 1.74 2ovvA1 ARG 652 HD2 -0.02 0.24 0.01 -0.04 3.22 3.41 2ovvA1 ARG 652 HD3 0.03 -0.10 -0.02 -0.04 3.22 3.09 2ovvA1 ASP 653 H 0.06 0.59 -0.15 -0.55 8.40 8.35 2ovvA1 ASP 653 HA 0.04 0.01 0.38 -0.75 4.63 4.30 2ovvA1 ASP 653 HB2 0.03 0.11 0.13 -0.04 2.71 2.94 2ovvA1 ASP 653 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.62 2ovvA1 ARG 654 H 0.04 0.40 -0.25 -0.55 8.46 8.10 2ovvA1 ARG 654 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2ovvA1 ARG 654 HB2 -0.01 0.16 0.16 -0.04 1.90 2.17 2ovvA1 ARG 654 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.71 2ovvA1 ARG 654 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 2ovvA1 ARG 654 HG3 0.02 0.26 0.10 -0.04 1.67 2.00 2ovvA1 ARG 654 HD2 -0.08 -0.01 -0.05 -0.04 3.22 3.03 2ovvA1 ARG 654 HD3 -0.05 0.03 0.01 -0.04 3.22 3.17 2ovvA1 VAL 655 H 0.04 0.58 -0.08 -0.55 8.24 8.22 2ovvA1 VAL 655 HA 0.02 0.01 0.36 -0.75 4.13 3.78 2ovvA1 VAL 655 HB 0.11 0.14 0.15 -0.04 2.12 2.48 2ovvA1 VAL 655 HG13 0.13 -0.00 -0.14 -0.04 0.97 0.92 2ovvA1 VAL 655 HG23 0.04 0.05 -0.01 -0.04 0.95 0.99 2ovvA1 ILE 656 H 0.07 0.55 -0.18 -0.55 8.25 8.13 2ovvA1 ILE 656 HA -0.03 0.03 0.42 -0.75 4.18 3.84 2ovvA1 ILE 656 HB 0.03 0.09 0.11 -0.04 1.89 2.08 2ovvA1 ILE 656 HG12 -0.06 -0.03 -0.02 -0.04 1.49 1.34 2ovvA1 ILE 656 HG13 0.19 0.08 0.01 -0.04 1.21 1.45 2ovvA1 ILE 656 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 2ovvA1 ILE 656 HD13 0.12 -0.03 -0.09 -0.04 0.88 0.83 2ovvA1 GLY 657 H 0.01 0.50 -0.23 -0.55 8.43 8.16 2ovvA1 GLY 657 HA2 -0.01 0.01 0.42 -0.51 4.01 3.93 2ovvA1 GLY 657 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 2ovvA1 LEU 658 H -0.00 0.56 -0.17 -0.55 8.37 8.21 2ovvA1 LEU 658 HA 0.01 -0.02 0.39 -0.75 4.35 3.98 2ovvA1 LEU 658 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 2ovvA1 LEU 658 HB3 -0.01 0.13 0.10 -0.04 1.64 1.81 2ovvA1 LEU 658 HG -0.06 -0.04 -0.13 -0.04 1.64 1.38 2ovvA1 LEU 658 HD13 0.07 -0.01 0.03 -0.04 0.93 0.97 2ovvA1 LEU 658 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.70 2ovvA1 MET 659 H -0.02 0.60 -0.13 -0.55 8.47 8.37 2ovvA1 MET 659 HA -0.04 0.00 0.47 -0.75 4.52 4.21 2ovvA1 MET 659 HB2 -0.07 0.14 0.16 -0.04 2.15 2.34 2ovvA1 MET 659 HB3 -0.08 -0.05 -0.02 -0.04 2.03 1.84 2ovvA1 MET 659 HG2 -0.02 -0.03 -0.01 -0.04 2.63 2.54 2ovvA1 MET 659 HG3 0.00 0.09 0.03 -0.04 2.56 2.65 2ovvA1 MET 659 HE3 -0.47 -0.01 -0.08 -0.04 2.10 1.50 2ovvA1 MET 660 H -0.05 0.58 -0.21 -0.55 8.47 8.24 2ovvA1 MET 660 HA -0.08 -0.01 0.39 -0.75 4.52 4.07 2ovvA1 MET 660 HB2 -0.03 0.13 0.07 -0.04 2.15 2.28 2ovvA1 MET 660 HB3 -0.06 -0.05 -0.05 -0.04 2.03 1.83 2ovvA1 MET 660 HG2 -0.04 0.21 0.03 -0.04 2.63 2.79 2ovvA1 MET 660 HG3 -0.02 -0.00 0.03 -0.04 2.56 2.53 2ovvA1 MET 660 HE3 -0.07 0.03 -0.21 -0.04 2.10 1.81 2ovvA1 THR 661 H -0.05 0.57 -0.13 -0.55 8.28 8.12 2ovvA1 THR 661 HA -0.09 -0.01 0.44 -0.75 4.39 3.98 2ovvA1 THR 661 HB -0.15 0.13 0.12 -0.04 4.32 4.38 2ovvA1 THR 661 HG23 -0.51 -0.04 -0.07 -0.04 1.22 0.56 2ovvA1 ALA 662 H -0.13 0.66 -0.15 -0.55 8.40 8.24 2ovvA1 ALA 662 HA -0.35 -0.05 0.29 -0.75 4.34 3.47 2ovvA1 ALA 662 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 2ovvA1 CYS 663 H -0.04 0.54 -0.24 -0.55 8.50 8.22 2ovvA1 CYS 663 HA 0.04 0.04 0.50 -0.75 4.58 4.40 2ovvA1 CYS 663 HB2 -0.09 0.07 0.12 -0.04 2.97 3.04 2ovvA1 CYS 663 HB3 -0.07 0.03 0.08 -0.04 2.97 2.97 2ovvA1 ASP 664 H -0.07 0.61 -0.07 -0.55 8.40 8.32 2ovvA1 ASP 664 HA -0.05 -0.01 0.44 -0.75 4.63 4.26 2ovvA1 ASP 664 HB2 -0.10 0.17 0.17 -0.04 2.71 2.91 2ovvA1 ASP 664 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 2ovvA1 LEU 665 H 0.02 0.61 -0.25 -0.55 8.37 8.21 2ovvA1 LEU 665 HA 0.13 0.06 0.67 -0.75 4.35 4.45 2ovvA1 LEU 665 HB2 0.02 0.13 0.01 -0.04 1.64 1.76 2ovvA1 LEU 665 HB3 0.13 -0.14 0.12 -0.04 1.64 1.71 2ovvA1 LEU 665 HG -0.08 0.23 -0.00 -0.04 1.64 1.75 2ovvA1 LEU 665 HD13 -0.26 -0.03 -0.09 -0.04 0.93 0.50 2ovvA1 LEU 665 HD23 0.18 -0.02 -0.10 -0.04 0.89 0.91 2ovvA1 CYS 666 H 0.10 0.49 -0.56 -0.55 8.50 7.98 2ovvA1 CYS 666 HA 0.16 0.02 -0.11 -0.75 4.58 3.90 2ovvA1 CYS 666 HB2 0.09 -0.05 0.11 -0.04 2.97 3.08 2ovvA1 CYS 666 HB3 0.11 0.17 0.22 -0.04 2.97 3.43 2ovvA1 SER 667 H 0.11 0.17 -0.45 -0.55 8.46 7.75 2ovvA1 SER 667 HA 0.06 0.07 0.53 -0.75 4.49 4.39 2ovvA1 SER 667 HB2 0.04 -0.03 0.07 -0.04 3.95 3.98 2ovvA1 SER 667 HB3 0.11 0.03 0.05 -0.04 3.93 4.07 2ovvA1 VAL 668 H 0.11 0.55 -0.10 -0.55 8.24 8.24 2ovvA1 VAL 668 HA 0.25 0.08 0.53 -0.75 4.13 4.23 2ovvA1 VAL 668 HB 0.08 -0.03 0.14 -0.04 2.12 2.27 2ovvA1 VAL 668 HG13 0.06 -0.00 0.01 -0.04 0.97 1.00 2ovvA1 VAL 668 HG23 0.07 0.05 -0.12 -0.04 0.95 0.92 2ovvA1 THR 669 H 0.04 0.49 -0.58 -0.55 8.28 7.67 2ovvA1 THR 669 HA -0.04 0.11 0.70 -0.75 4.39 4.41 2ovvA1 THR 669 HB -0.15 -0.08 0.17 -0.04 4.32 4.21 2ovvA1 THR 669 HG23 -0.61 -0.01 -0.15 -0.04 1.22 0.41 2ovvA1 LYS 670 H 0.08 0.21 -0.22 -0.55 8.42 7.94 2ovvA1 LYS 670 HA 0.13 0.11 0.69 -0.75 4.32 4.50 2ovvA1 LYS 670 HB2 0.04 -0.00 0.04 -0.04 1.87 1.90 2ovvA1 LYS 670 HB3 0.04 -0.10 0.15 -0.04 1.79 1.84 2ovvA1 LYS 670 HG2 0.06 0.08 0.08 -0.04 1.46 1.64 2ovvA1 LYS 670 HG3 0.01 -0.10 -0.01 -0.04 1.46 1.32 2ovvA1 LYS 670 HD2 0.08 0.09 -0.14 -0.04 1.69 1.68 2ovvA1 LYS 670 HD3 0.12 0.00 -0.21 -0.04 1.68 1.56 2ovvA1 LYS 670 HE2 0.07 -0.03 -0.17 -0.04 2.99 2.82 2ovvA1 LYS 670 HE3 0.00 -0.14 -0.04 -0.04 2.99 2.77 2ovvA1 LEU 671 H 0.02 0.14 0.15 -0.55 8.37 8.13 2ovvA1 LEU 671 HA 0.02 0.17 0.63 -0.75 4.35 4.41 2ovvA1 LEU 671 HB2 -0.02 -0.07 0.08 -0.04 1.64 1.59 2ovvA1 LEU 671 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.70 2ovvA1 LEU 671 HG -0.17 0.05 0.10 -0.04 1.64 1.58 2ovvA1 LEU 671 HD13 -0.11 0.00 0.02 -0.04 0.93 0.80 2ovvA1 LEU 671 HD23 -0.41 0.02 -0.04 -0.04 0.89 0.42 2ovvA1 TRP 672 H 0.19 0.16 0.13 -0.55 7.97 7.91 2ovvA1 TRP 672 HA -0.08 0.10 0.19 -0.75 4.62 4.07 2ovvA1 TRP 672 HB2 -0.11 0.06 0.10 -0.04 3.23 3.24 2ovvA1 TRP 672 HB3 -0.10 0.01 0.12 -0.04 3.23 3.23 2ovvA1 TRP 672 HD1 -0.12 0.01 -0.07 -0.04 7.22 7.00 2ovvA1 TRP 672 HE1 -0.19 0.03 -0.05 -0.04 10.20 9.95 2ovvA1 TRP 672 HE3 -0.23 0.03 0.04 -0.04 7.59 7.38 2ovvA1 TRP 672 HZ2 -0.52 0.05 -0.05 -0.04 7.44 6.88 2ovvA1 TRP 672 HZ3 -1.14 0.05 -0.03 -0.04 7.13 5.97 2ovvA1 TRP 672 HH2 -2.45 0.03 -0.08 -0.04 7.19 4.65 2ovvA1 PRO 673 HA -0.45 0.08 0.42 -0.51 4.44 3.97 2ovvA1 PRO 673 HB2 -0.09 0.02 0.00 -0.04 2.28 2.17 2ovvA1 PRO 673 HB3 -0.12 0.05 0.06 -0.04 2.02 1.98 2ovvA1 PRO 673 HG2 -0.00 0.07 0.03 -0.04 2.03 2.08 2ovvA1 PRO 673 HG3 0.01 0.07 0.03 -0.04 2.03 2.09 2ovvA1 PRO 673 HD2 0.00 0.06 -0.16 -0.04 3.68 3.54 2ovvA1 PRO 673 HD3 0.15 0.05 0.10 -0.04 3.65 3.90 2ovvA1 VAL 674 H -0.10 0.23 -0.25 -0.55 8.24 7.56 2ovvA1 VAL 674 HA -0.12 0.04 0.53 -0.75 4.13 3.82 2ovvA1 VAL 674 HB -0.04 0.12 0.13 -0.04 2.12 2.29 2ovvA1 VAL 674 HG13 -0.06 0.02 -0.07 -0.04 0.97 0.82 2ovvA1 VAL 674 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 2ovvA1 THR 675 H -0.09 0.51 -0.12 -0.55 8.28 8.03 2ovvA1 THR 675 HA 0.00 0.10 0.38 -0.75 4.39 4.12 2ovvA1 THR 675 HB -0.02 -0.02 0.07 -0.04 4.32 4.31 2ovvA1 THR 675 HG23 0.36 -0.01 -0.15 -0.04 1.22 1.37 2ovvA1 LYS 676 H -0.73 0.69 -0.06 -0.55 8.42 7.76 2ovvA1 LYS 676 HA -0.44 0.01 0.41 -0.75 4.32 3.54 2ovvA1 LYS 676 HB2 -2.30 0.05 0.09 -0.04 1.87 -0.33 2ovvA1 LYS 676 HB3 -0.83 0.05 0.07 -0.04 1.79 1.04 2ovvA1 LYS 676 HG2 -0.35 -0.03 -0.16 -0.04 1.46 0.88 2ovvA1 LYS 676 HG3 -0.73 -0.01 0.01 -0.04 1.46 0.69 2ovvA1 LYS 676 HD2 -0.26 0.01 -0.04 -0.04 1.69 1.36 2ovvA1 LYS 676 HD3 -0.59 -0.00 -0.04 -0.04 1.68 1.00 2ovvA1 LYS 676 HE2 -0.17 -0.01 -0.06 -0.04 2.99 2.71 2ovvA1 LYS 676 HE3 -0.13 -0.02 -0.06 -0.04 2.99 2.74 2ovvA1 LEU 677 H -0.28 0.47 -0.17 -0.55 8.37 7.84 2ovvA1 LEU 677 HA -0.13 0.02 0.51 -0.75 4.35 3.99 2ovvA1 LEU 677 HB2 -0.14 0.11 0.19 -0.04 1.64 1.76 2ovvA1 LEU 677 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.48 2ovvA1 LEU 677 HG -0.19 0.00 0.08 -0.04 1.64 1.49 2ovvA1 LEU 677 HD13 -0.11 0.01 -0.00 -0.04 0.93 0.78 2ovvA1 LEU 677 HD23 -0.09 -0.02 0.04 -0.04 0.89 0.78 2ovvA1 THR 678 H -0.12 0.65 -0.16 -0.55 8.28 8.11 2ovvA1 THR 678 HA -0.08 0.01 0.46 -0.75 4.39 4.02 2ovvA1 THR 678 HB -0.05 0.15 0.17 -0.04 4.32 4.54 2ovvA1 THR 678 HG23 -0.01 -0.04 0.00 -0.04 1.22 1.13 2ovvA1 ALA 679 H -0.05 0.55 -0.18 -0.55 8.40 8.17 2ovvA1 ALA 679 HA -0.19 -0.06 0.36 -0.75 4.34 3.69 2ovvA1 ALA 679 HB3 0.23 0.07 0.11 -0.04 1.41 1.77 2ovvA1 ASN 680 H -0.06 0.36 -0.36 -0.55 8.53 7.92 2ovvA1 ASN 680 HA -0.06 -0.00 0.38 -0.75 4.76 4.33 2ovvA1 ASN 680 HB2 -0.06 0.16 0.10 -0.04 2.88 3.04 2ovvA1 ASN 680 HB3 -0.03 -0.06 0.05 -0.04 2.79 2.71 2ovvA1 ASN 680 HD21 -0.04 -0.03 0.03 -0.04 7.03 6.94 2ovvA1 ASN 680 HD22 -0.04 0.00 0.07 -0.04 7.74 7.74 2ovvA1 ASP 681 H -0.16 0.48 -0.19 -0.55 8.40 7.98 2ovvA1 ASP 681 HA -0.13 0.03 0.45 -0.75 4.63 4.22 2ovvA1 ASP 681 HB2 -0.10 0.09 0.14 -0.04 2.71 2.80 2ovvA1 ASP 681 HB3 -0.05 0.05 -0.18 -0.04 2.70 2.49 2ovvA1 ILE 682 H -0.49 0.48 -0.06 -0.55 8.25 7.62 2ovvA1 ILE 682 HA -0.99 -0.04 0.39 -0.75 4.18 2.79 2ovvA1 ILE 682 HB -0.75 0.11 0.16 -0.04 1.89 1.37 2ovvA1 ILE 682 HG12 -2.33 -0.05 -0.01 -0.04 1.49 -0.94 2ovvA1 ILE 682 HG13 -1.24 0.10 0.00 -0.04 1.21 0.03 2ovvA1 ILE 682 HG23 -1.19 -0.02 -0.08 -0.04 0.93 -0.39 2ovvA1 ILE 682 HD13 -0.55 -0.01 -0.10 -0.04 0.88 0.19 2ovvA1 TYR 683 H -0.47 0.71 -0.03 -0.55 8.29 7.95 2ovvA1 TYR 683 HA -0.72 -0.01 0.46 -0.75 4.56 3.53 2ovvA1 TYR 683 HB2 -0.81 0.15 0.12 -0.04 3.06 2.48 2ovvA1 TYR 683 HB3 -2.45 -0.04 0.02 -0.04 2.98 0.47 2ovvA1 TYR 683 HD2 -0.43 0.13 0.03 -0.04 7.15 6.84 2ovvA1 TYR 683 HE2 -0.05 -0.00 0.00 -0.04 6.85 6.77 2ovvA1 ALA 684 H -0.35 0.45 -0.32 -0.55 8.40 7.64 2ovvA1 ALA 684 HA -0.02 -0.00 0.46 -0.75 4.34 4.02 2ovvA1 ALA 684 HB3 -0.06 0.03 0.16 -0.04 1.41 1.50 2ovvA1 GLU 685 H -0.31 0.44 -0.15 -0.55 8.60 8.05 2ovvA1 GLU 685 HA -0.11 0.05 0.63 -0.75 4.29 4.11 2ovvA1 GLU 685 HB2 -0.33 0.15 0.22 -0.04 2.09 2.09 2ovvA1 GLU 685 HB3 -0.12 0.09 0.07 -0.04 1.99 1.99 2ovvA1 GLU 685 HG2 -0.13 0.04 0.16 -0.04 2.34 2.37 2ovvA1 GLU 685 HG3 -0.14 0.07 0.14 -0.04 2.34 2.37 2ovvA1 PHE 686 H -0.36 0.48 0.03 -0.55 8.34 7.93 2ovvA1 PHE 686 HA -0.04 -0.07 0.46 -0.75 4.62 4.21 2ovvA1 PHE 686 HB2 -0.42 0.08 0.19 -0.04 3.15 2.97 2ovvA1 PHE 686 HB3 -0.06 0.02 -0.06 -0.04 3.06 2.92 2ovvA1 PHE 686 HD2 -0.43 -0.00 -0.03 -0.04 7.28 6.77 2ovvA1 PHE 686 HE2 -0.34 -0.04 -0.05 -0.04 7.38 6.91 2ovvA1 PHE 686 HZ -0.26 -0.01 -0.03 -0.04 7.32 6.97 2ovvA1 TRP 687 H -0.01 0.75 -0.05 -0.55 7.97 8.11 2ovvA1 TRP 687 HA 0.11 0.22 0.52 -0.75 4.62 4.71 2ovvA1 TRP 687 HB2 0.08 0.13 0.14 -0.04 3.23 3.53 2ovvA1 TRP 687 HB3 0.06 -0.12 0.06 -0.04 3.23 3.20 2ovvA1 TRP 687 HD1 0.15 -0.06 -0.56 -0.04 7.22 6.71 2ovvA1 TRP 687 HE1 0.15 0.10 -0.25 -0.04 10.20 10.16 2ovvA1 TRP 687 HE3 0.04 0.00 -0.05 -0.04 7.59 7.55 2ovvA1 TRP 687 HZ2 -0.30 0.00 -0.00 -0.04 7.44 7.10 2ovvA1 TRP 687 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.07 2ovvA1 TRP 687 HH2 -0.13 0.01 0.00 -0.04 7.19 7.03 2ovvA1 ALA 688 H 0.18 0.50 -0.10 -0.55 8.40 8.43 2ovvA1 ALA 688 HA 0.14 -0.01 0.55 -0.75 4.34 4.26 2ovvA1 ALA 688 HB3 0.06 0.04 0.20 -0.04 1.41 1.67 2ovvA1 GLU 689 H 0.15 0.57 -0.04 -0.55 8.60 8.73 2ovvA1 GLU 689 HA 0.12 0.01 0.57 -0.75 4.29 4.24 2ovvA1 GLU 689 HB2 0.24 0.08 0.22 -0.04 2.09 2.59 2ovvA1 GLU 689 HB3 0.17 0.16 0.25 -0.04 1.99 2.53 2ovvA1 GLU 689 HG2 0.08 0.02 -0.15 -0.04 2.34 2.25 2ovvA1 GLU 689 HG3 -0.14 -0.01 0.09 -0.04 2.34 2.24 2ovvA1 GLY 690 H 0.18 0.74 0.14 -0.55 8.43 8.94 2ovvA1 GLY 690 HA2 0.10 -0.12 0.54 -0.51 4.01 4.02 2ovvA1 GLY 690 HA3 0.16 0.50 0.48 -0.51 4.01 4.64 2ovvA1 ASP 691 H 0.12 0.62 -0.09 -0.55 8.40 8.50 2ovvA1 ASP 691 HA 0.06 -0.03 0.44 -0.75 4.63 4.34 2ovvA1 ASP 691 HB2 0.08 0.21 0.22 -0.04 2.71 3.18 2ovvA1 ASP 691 HB3 0.06 -0.06 0.05 -0.04 2.70 2.71 2ovvA1 GLU 692 H 0.02 0.49 -0.11 -0.55 8.60 8.45 2ovvA1 GLU 692 HA 0.03 0.02 0.44 -0.75 4.29 4.03 2ovvA1 GLU 692 HB2 -0.50 0.08 0.21 -0.04 2.09 1.85 2ovvA1 GLU 692 HB3 -0.26 -0.05 0.04 -0.04 1.99 1.68 2ovvA1 GLU 692 HG2 0.01 0.24 0.12 -0.04 2.34 2.67 2ovvA1 GLU 692 HG3 -0.43 -0.07 0.02 -0.04 2.34 1.83 2ovvA1 MET 693 H 0.04 0.53 -0.16 -0.55 8.47 8.33 2ovvA1 MET 693 HA 0.20 -0.02 0.44 -0.75 4.52 4.38 2ovvA1 MET 693 HB2 0.08 0.15 0.27 -0.04 2.15 2.61 2ovvA1 MET 693 HB3 0.10 0.09 -0.04 -0.04 2.03 2.13 2ovvA1 MET 693 HG2 0.12 0.13 0.01 -0.04 2.63 2.84 2ovvA1 MET 693 HG3 0.11 -0.13 -0.02 -0.04 2.56 2.47 2ovvA1 MET 693 HE3 0.08 -0.00 -0.13 -0.04 2.10 2.01 2ovvA1 LYS 694 H 0.06 0.59 0.07 -0.55 8.42 8.59 2ovvA1 LYS 694 HA 0.05 0.02 0.35 -0.75 4.32 3.98 2ovvA1 LYS 694 HB2 0.04 0.13 0.20 -0.04 1.87 2.21 2ovvA1 LYS 694 HB3 0.03 -0.08 0.07 -0.04 1.79 1.78 2ovvA1 LYS 694 HG2 0.03 -0.06 0.07 -0.04 1.46 1.46 2ovvA1 LYS 694 HG3 0.05 0.20 0.16 -0.04 1.46 1.82 2ovvA1 LYS 694 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 2ovvA1 LYS 694 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2ovvA1 LYS 694 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2ovvA1 LYS 694 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2ovvA1 LYS 695 H 0.07 0.37 -0.43 -0.55 8.42 7.88 2ovvA1 LYS 695 HA 0.05 0.02 0.43 -0.75 4.32 4.07 2ovvA1 LYS 695 HB2 0.09 0.12 0.14 -0.04 1.87 2.18 2ovvA1 LYS 695 HB3 0.07 -0.06 0.08 -0.04 1.79 1.85 2ovvA1 LYS 695 HG2 0.05 -0.07 0.01 -0.04 1.46 1.41 2ovvA1 LYS 695 HG3 0.05 0.27 0.04 -0.04 1.46 1.78 2ovvA1 LYS 695 HD2 0.07 0.00 0.00 -0.04 1.69 1.72 2ovvA1 LYS 695 HD3 0.05 -0.05 0.00 -0.04 1.68 1.64 2ovvA1 LYS 695 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.90 2ovvA1 LYS 695 HE3 0.05 0.00 -0.18 -0.04 2.99 2.82 2ovvA1 LEU 696 H 0.11 0.42 -0.14 -0.55 8.37 8.21 2ovvA1 LEU 696 HA 0.06 0.09 0.79 -0.75 4.35 4.54 2ovvA1 LEU 696 HB2 0.11 0.08 0.13 -0.04 1.64 1.92 2ovvA1 LEU 696 HB3 0.05 -0.04 0.07 -0.04 1.64 1.68 2ovvA1 LEU 696 HG 0.27 0.11 0.02 -0.04 1.64 2.00 2ovvA1 LEU 696 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.82 2ovvA1 LEU 696 HD23 0.08 0.00 0.03 -0.04 0.89 0.96 2ovvA1 GLY 697 H 0.05 0.34 -0.34 -0.55 8.43 7.94 2ovvA1 GLY 697 HA2 0.03 0.03 0.25 -0.51 4.01 3.81 2ovvA1 GLY 697 HA3 0.02 0.07 0.56 -0.51 4.01 4.15 2ovvA1 ILE 698 H 0.05 0.53 -0.02 -0.55 8.25 8.27 2ovvA1 ILE 698 HA 0.03 0.11 0.80 -0.75 4.18 4.36 2ovvA1 ILE 698 HB 0.07 -0.04 -0.06 -0.04 1.89 1.82 2ovvA1 ILE 698 HG12 0.03 0.00 -0.17 -0.04 1.49 1.31 2ovvA1 ILE 698 HG13 0.03 0.03 -0.55 -0.04 1.21 0.69 2ovvA1 ILE 698 HG23 0.04 0.02 -0.16 -0.04 0.93 0.78 2ovvA1 ILE 698 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 2ovvA1 GLN 699 H 0.03 0.13 0.07 -0.55 8.47 8.15 2ovvA1 GLN 699 HA 0.03 0.08 0.50 -0.75 4.36 4.22 2ovvA1 GLN 699 HB2 0.02 0.00 0.10 -0.04 2.15 2.22 2ovvA1 GLN 699 HB3 0.02 -0.05 0.12 -0.04 2.02 2.07 2ovvA1 GLN 699 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.30 2ovvA1 GLN 699 HG3 0.02 0.12 -0.16 -0.04 2.39 2.33 2ovvA1 GLN 699 HE21 0.01 -0.10 -0.02 -0.04 6.97 6.82 2ovvA1 GLN 699 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 2ovvA1 PRO 700 HA 0.05 0.02 0.57 -0.51 4.44 4.57 2ovvA1 PRO 700 HB2 0.07 0.05 -0.09 -0.04 2.28 2.27 2ovvA1 PRO 700 HB3 0.08 0.02 0.15 -0.04 2.02 2.23 2ovvA1 PRO 700 HG2 0.05 -0.05 -0.04 -0.04 2.03 1.95 2ovvA1 PRO 700 HG3 0.06 0.08 0.06 -0.04 2.03 2.20 2ovvA1 PRO 700 HD2 0.04 0.00 0.25 -0.04 3.68 3.93 2ovvA1 PRO 700 HD3 0.05 0.32 0.24 -0.04 3.65 4.22 2ovvA1 ILE 701 H 0.03 0.05 0.11 -0.55 8.25 7.88 2ovvA1 ILE 701 HA 0.02 0.18 0.53 -0.75 4.18 4.16 2ovvA1 ILE 701 HB 0.01 0.03 0.12 -0.04 1.89 2.01 2ovvA1 ILE 701 HG12 -0.01 0.00 0.07 -0.04 1.49 1.52 2ovvA1 ILE 701 HG13 -0.02 -0.22 -0.16 -0.04 1.21 0.77 2ovvA1 ILE 701 HG23 0.01 0.02 0.06 -0.04 0.93 0.98 2ovvA1 ILE 701 HD13 -0.06 0.02 -0.00 -0.04 0.88 0.79 2ovvA1 PRO 702 HA 0.06 0.09 0.38 -0.51 4.44 4.46 2ovvA1 PRO 702 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 2ovvA1 PRO 702 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 2ovvA1 PRO 702 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 2ovvA1 PRO 702 HG3 0.02 0.09 0.08 -0.04 2.03 2.19 2ovvA1 PRO 702 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 2ovvA1 PRO 702 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 2ovvA1 MET 703 H 0.04 0.10 -0.21 -0.55 8.47 7.86 2ovvA1 MET 703 HA 0.22 0.10 0.32 -0.75 4.52 4.40 2ovvA1 MET 703 HB2 -0.02 0.01 0.05 -0.04 2.15 2.15 2ovvA1 MET 703 HB3 -0.13 -0.06 -0.04 -0.04 2.03 1.76 2ovvA1 MET 703 HG2 -0.51 0.01 -0.20 -0.04 2.63 1.89 2ovvA1 MET 703 HG3 -0.05 0.03 -0.00 -0.04 2.56 2.49 2ovvA1 MET 703 HE3 -0.82 -0.01 -0.08 -0.04 2.10 1.15 2ovvA1 MET 704 H 0.08 0.30 -0.52 -0.55 8.47 7.79 2ovvA1 MET 704 HA 0.34 0.13 0.57 -0.75 4.52 4.81 2ovvA1 MET 704 HB2 0.08 0.06 0.03 -0.04 2.15 2.28 2ovvA1 MET 704 HB3 0.15 -0.00 0.21 -0.04 2.03 2.34 2ovvA1 MET 704 HG2 -0.15 0.02 -0.11 -0.04 2.63 2.36 2ovvA1 MET 704 HG3 -0.12 -0.09 -0.10 -0.04 2.56 2.20 2ovvA1 MET 704 HE3 -0.10 -0.03 0.00 -0.04 2.10 1.94 2ovvA1 ASP 705 H 0.21 0.56 -0.35 -0.55 8.40 8.27 2ovvA1 ASP 705 HA 0.06 0.09 0.63 -0.75 4.63 4.65 2ovvA1 ASP 705 HB2 0.05 0.15 -0.11 -0.04 2.71 2.76 2ovvA1 ASP 705 HB3 0.03 -0.00 0.18 -0.04 2.70 2.86 2ovvA1 ARG 706 H -0.16 0.26 0.18 -0.55 8.46 8.19 2ovvA1 ARG 706 HA -1.68 0.12 0.34 -0.75 4.34 2.36 2ovvA1 ARG 706 HB2 -0.84 0.02 0.11 -0.04 1.90 1.15 2ovvA1 ARG 706 HB3 -0.44 0.04 0.12 -0.04 1.80 1.49 2ovvA1 ARG 706 HG2 -0.15 -0.04 0.09 -0.04 1.67 1.53 2ovvA1 ARG 706 HG3 -0.25 0.01 -0.17 -0.04 1.67 1.22 2ovvA1 ARG 706 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.12 2ovvA1 ARG 706 HD3 -0.12 0.00 -0.01 -0.04 3.22 3.05 2ovvA1 ASP 707 H -0.18 0.07 -0.36 -0.55 8.40 7.39 2ovvA1 ASP 707 HA -0.17 0.11 0.51 -0.75 4.63 4.33 2ovvA1 ASP 707 HB2 -0.07 0.00 -0.02 -0.04 2.71 2.58 2ovvA1 ASP 707 HB3 -0.07 0.03 0.04 -0.04 2.70 2.66 2ovvA1 LYS 708 H -0.13 0.55 -0.32 -0.55 8.42 7.97 2ovvA1 LYS 708 HA -0.05 0.18 0.89 -0.75 4.32 4.58 2ovvA1 LYS 708 HB2 0.02 0.19 0.13 -0.04 1.87 2.18 2ovvA1 LYS 708 HB3 0.01 -0.07 0.16 -0.04 1.79 1.85 2ovvA1 LYS 708 HG2 -0.03 -0.11 -0.20 -0.04 1.46 1.08 2ovvA1 LYS 708 HG3 0.01 -0.02 0.02 -0.04 1.46 1.44 2ovvA1 LYS 708 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2ovvA1 LYS 708 HD3 -0.02 0.06 -0.06 -0.04 1.68 1.62 2ovvA1 LYS 708 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2ovvA1 LYS 708 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.87 2ovvA1 ARG 709 H -0.24 0.36 -0.49 -0.55 8.46 7.54 2ovvA1 ARG 709 HA 0.03 0.06 0.28 -0.75 4.34 3.95 2ovvA1 ARG 709 HB2 -0.51 -0.03 0.11 -0.04 1.90 1.42 2ovvA1 ARG 709 HB3 -0.63 0.37 0.20 -0.04 1.80 1.69 2ovvA1 ARG 709 HG2 -0.14 -0.04 -0.07 -0.04 1.67 1.38 2ovvA1 ARG 709 HG3 -0.05 -0.03 -0.15 -0.04 1.67 1.39 2ovvA1 ARG 709 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.03 2ovvA1 ARG 709 HD3 -0.19 -0.03 0.01 -0.04 3.22 2.97 2ovvA1 ASP 710 H -0.05 0.15 -0.30 -0.55 8.40 7.65 2ovvA1 ASP 710 HA 0.01 0.10 0.43 -0.75 4.63 4.42 2ovvA1 ASP 710 HB2 -0.01 0.01 -0.02 -0.04 2.71 2.65 2ovvA1 ASP 710 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 2ovvA1 GLU 711 H 0.01 0.55 -0.38 -0.55 8.60 8.24 2ovvA1 GLU 711 HA 0.03 0.12 0.70 -0.75 4.29 4.38 2ovvA1 GLU 711 HB2 0.04 0.18 0.06 -0.04 2.09 2.33 2ovvA1 GLU 711 HB3 0.03 -0.11 0.14 -0.04 1.99 2.00 2ovvA1 GLU 711 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 2ovvA1 GLU 711 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 2ovvA1 VAL 712 H 0.02 0.49 -0.35 -0.55 8.24 7.85 2ovvA1 VAL 712 HA -0.05 -0.02 0.42 -0.75 4.13 3.72 2ovvA1 VAL 712 HB -0.00 0.14 0.13 -0.04 2.12 2.35 2ovvA1 VAL 712 HG13 -0.21 -0.02 -0.14 -0.04 0.97 0.56 2ovvA1 VAL 712 HG23 -0.31 -0.00 0.07 -0.04 0.95 0.66 2ovvA1 PRO 713 HA -0.14 0.03 0.48 -0.51 4.44 4.31 2ovvA1 PRO 713 HB2 0.11 0.03 0.02 -0.04 2.28 2.40 2ovvA1 PRO 713 HB3 0.29 0.10 0.04 -0.04 2.02 2.41 2ovvA1 PRO 713 HG2 0.18 0.15 0.01 -0.04 2.03 2.33 2ovvA1 PRO 713 HG3 0.39 0.01 0.02 -0.04 2.03 2.41 2ovvA1 PRO 713 HD2 0.07 0.25 -0.08 -0.04 3.68 3.88 2ovvA1 PRO 713 HD3 0.09 0.11 0.05 -0.04 3.65 3.86 2ovvA1 GLN 714 H 0.02 0.22 -0.23 -0.55 8.47 7.94 2ovvA1 GLN 714 HA 0.02 0.04 0.40 -0.75 4.36 4.07 2ovvA1 GLN 714 HB2 0.02 0.11 0.14 -0.04 2.15 2.38 2ovvA1 GLN 714 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 2ovvA1 GLN 714 HG2 0.03 0.00 0.04 -0.04 2.40 2.43 2ovvA1 GLN 714 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 2ovvA1 GLN 714 HE21 0.04 0.09 0.04 -0.04 6.97 7.10 2ovvA1 GLN 714 HE22 0.03 -0.01 0.01 -0.04 7.69 7.69 2ovvA1 GLY 715 H -0.01 0.57 -0.20 -0.55 8.43 8.25 2ovvA1 GLY 715 HA2 0.05 -0.04 0.39 -0.51 4.01 3.90 2ovvA1 GLY 715 HA3 0.05 0.07 0.30 -0.51 4.01 3.93 2ovvA1 GLN 716 H -0.21 0.57 -0.12 -0.55 8.47 8.16 2ovvA1 GLN 716 HA -0.03 -0.02 0.42 -0.75 4.36 3.97 2ovvA1 GLN 716 HB2 -1.03 0.14 0.20 -0.04 2.15 1.42 2ovvA1 GLN 716 HB3 -1.15 -0.04 0.04 -0.04 2.02 0.83 2ovvA1 GLN 716 HG2 -0.54 0.14 0.04 -0.04 2.40 2.00 2ovvA1 GLN 716 HG3 -2.38 -0.01 -0.02 -0.04 2.39 -0.06 2ovvA1 GLN 716 HE21 -0.20 -0.03 -0.03 -0.04 6.97 6.67 2ovvA1 GLN 716 HE22 0.07 0.01 -0.06 -0.04 7.69 7.68 2ovvA1 LEU 717 H -0.08 0.63 -0.04 -0.55 8.37 8.33 2ovvA1 LEU 717 HA 0.04 -0.00 0.43 -0.75 4.35 4.06 2ovvA1 LEU 717 HB2 0.02 0.12 0.21 -0.04 1.64 1.95 2ovvA1 LEU 717 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 2ovvA1 LEU 717 HG 0.04 -0.04 0.03 -0.04 1.64 1.63 2ovvA1 LEU 717 HD13 0.05 0.02 -0.06 -0.04 0.93 0.89 2ovvA1 LEU 717 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2ovvA1 GLY 718 H 0.06 0.54 -0.19 -0.55 8.43 8.29 2ovvA1 GLY 718 HA2 0.07 0.00 0.35 -0.51 4.01 3.93 2ovvA1 GLY 718 HA3 0.09 0.05 0.31 -0.51 4.01 3.94 2ovvA1 PHE 719 H 0.25 0.54 -0.11 -0.55 8.34 8.47 2ovvA1 PHE 719 HA 0.06 -0.01 0.47 -0.75 4.62 4.39 2ovvA1 PHE 719 HB2 0.02 0.03 0.13 -0.04 3.15 3.29 2ovvA1 PHE 719 HB3 0.06 0.12 0.19 -0.04 3.06 3.38 2ovvA1 PHE 719 HD2 -0.11 0.03 -0.07 -0.04 7.28 7.09 2ovvA1 PHE 719 HE2 -0.09 0.02 -0.02 -0.04 7.38 7.25 2ovvA1 PHE 719 HZ -0.09 0.04 -0.02 -0.04 7.32 7.20 2ovvA1 TYR 720 H 0.45 0.84 0.03 -0.55 8.29 9.06 2ovvA1 TYR 720 HA 0.00 -0.11 0.57 -0.75 4.56 4.27 2ovvA1 TYR 720 HB2 0.09 0.14 0.19 -0.04 3.06 3.45 2ovvA1 TYR 720 HB3 0.09 -0.03 0.02 -0.04 2.98 3.02 2ovvA1 TYR 720 HD2 0.14 0.17 0.06 -0.04 7.15 7.48 2ovvA1 TYR 720 HE2 0.20 0.08 0.04 -0.04 6.85 7.13 2ovvA1 ASN 721 H 0.14 0.60 -0.15 -0.55 8.53 8.58 2ovvA1 ASN 721 HA 0.08 0.01 0.37 -0.75 4.76 4.46 2ovvA1 ASN 721 HB2 0.07 0.09 0.15 -0.04 2.88 3.15 2ovvA1 ASN 721 HB3 0.05 -0.05 -0.01 -0.04 2.79 2.74 2ovvA1 ASN 721 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.96 2ovvA1 ASN 721 HD22 0.05 -0.03 -0.07 -0.04 7.74 7.65 2ovvA1 ALA 722 H 0.02 0.52 -0.06 -0.55 8.40 8.33 2ovvA1 ALA 722 HA 0.06 0.13 0.63 -0.75 4.34 4.41 2ovvA1 ALA 722 HB3 0.07 -0.02 0.08 -0.04 1.41 1.50 2ovvA1 VAL 723 H -0.20 0.30 -0.20 -0.55 8.24 7.58 2ovvA1 VAL 723 HA -0.08 0.18 0.95 -0.75 4.13 4.42 2ovvA1 VAL 723 HB -1.36 0.09 0.19 -0.04 2.12 0.99 2ovvA1 VAL 723 HG13 -0.62 -0.02 -0.11 -0.04 0.97 0.18 2ovvA1 VAL 723 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.83 2ovvA1 ALA 724 H -0.57 0.39 0.26 -0.55 8.40 7.93 2ovvA1 ALA 724 HA -0.34 0.04 0.25 -0.75 4.34 3.54 2ovvA1 ALA 724 HB3 -0.25 0.00 0.10 -0.04 1.41 1.22 2ovvA1 ILE 725 H -0.01 0.58 0.16 -0.55 8.25 8.43 2ovvA1 ILE 725 HA 0.12 -0.01 0.47 -0.75 4.18 4.01 2ovvA1 ILE 725 HB 0.07 0.20 0.10 -0.04 1.89 2.22 2ovvA1 ILE 725 HG12 0.22 -0.05 0.01 -0.04 1.49 1.63 2ovvA1 ILE 725 HG13 0.16 -0.01 -0.07 -0.04 1.21 1.25 2ovvA1 ILE 725 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 2ovvA1 ILE 725 HD13 0.14 -0.00 -0.11 -0.04 0.88 0.87 2ovvA1 PRO 726 HA 0.01 0.01 0.44 -0.51 4.44 4.39 2ovvA1 PRO 726 HB2 0.07 0.08 -0.09 -0.04 2.28 2.29 2ovvA1 PRO 726 HB3 0.03 -0.02 0.03 -0.04 2.02 2.01 2ovvA1 PRO 726 HG2 0.04 0.13 -0.39 -0.04 2.03 1.78 2ovvA1 PRO 726 HG3 0.03 0.06 -0.02 -0.04 2.03 2.06 2ovvA1 PRO 726 HD2 -0.06 -0.04 -0.75 -0.04 3.68 2.79 2ovvA1 PRO 726 HD3 0.02 0.19 -0.05 -0.04 3.65 3.77 2ovvA1 CYS 727 H -0.12 0.46 -0.41 -0.55 8.50 7.88 2ovvA1 CYS 727 HA 0.01 -0.02 0.29 -0.75 4.58 4.10 2ovvA1 CYS 727 HB2 -0.60 0.03 0.08 -0.04 2.97 2.44 2ovvA1 CYS 727 HB3 -0.56 0.14 0.21 -0.04 2.97 2.72 2ovvA1 TYR 728 H -0.12 0.61 0.03 -0.55 8.29 8.27 2ovvA1 TYR 728 HA -0.06 0.03 0.29 -0.75 4.56 4.06 2ovvA1 TYR 728 HB2 -0.04 0.06 0.04 -0.04 3.06 3.08 2ovvA1 TYR 728 HB3 -0.07 -0.10 -0.06 -0.04 2.98 2.71 2ovvA1 TYR 728 HD2 -0.08 0.04 -0.08 -0.04 7.15 6.98 2ovvA1 TYR 728 HE2 -0.07 -0.00 -0.09 -0.04 6.85 6.65 2ovvA1 THR 729 H 0.04 0.66 -0.19 -0.55 8.28 8.24 2ovvA1 THR 729 HA -0.00 -0.01 0.49 -0.75 4.39 4.11 2ovvA1 THR 729 HB -0.00 0.09 0.15 -0.04 4.32 4.51 2ovvA1 THR 729 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.08 2ovvA1 THR 730 H -0.04 0.59 -0.18 -0.55 8.28 8.10 2ovvA1 THR 730 HA -0.14 -0.00 0.22 -0.75 4.39 3.71 2ovvA1 THR 730 HB -0.05 0.15 0.17 -0.04 4.32 4.55 2ovvA1 THR 730 HG23 -0.07 -0.03 -0.11 -0.04 1.22 0.97 2ovvA1 LEU 731 H -0.06 0.53 -0.09 -0.55 8.37 8.20 2ovvA1 LEU 731 HA -0.04 -0.01 0.43 -0.75 4.35 3.97 2ovvA1 LEU 731 HB2 -0.06 0.04 0.03 -0.04 1.64 1.62 2ovvA1 LEU 731 HB3 0.01 0.06 0.07 -0.04 1.64 1.73 2ovvA1 LEU 731 HG 0.00 0.02 -0.16 -0.04 1.64 1.46 2ovvA1 LEU 731 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2ovvA1 LEU 731 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.84 2ovvA1 THR 732 H -0.03 0.58 -0.27 -0.55 8.28 8.01 2ovvA1 THR 732 HA -0.04 0.11 0.22 -0.75 4.39 3.93 2ovvA1 THR 732 HB -0.04 0.14 0.13 -0.04 4.32 4.51 2ovvA1 THR 732 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.09 2ovvA1 GLN 733 H -0.17 0.40 -0.30 -0.55 8.47 7.85 2ovvA1 GLN 733 HA -0.23 0.01 0.37 -0.75 4.36 3.76 2ovvA1 GLN 733 HB2 -0.54 0.14 0.12 -0.04 2.15 1.83 2ovvA1 GLN 733 HB3 -1.76 -0.06 -0.01 -0.04 2.02 0.15 2ovvA1 GLN 733 HG2 -0.31 -0.05 0.00 -0.04 2.40 2.00 2ovvA1 GLN 733 HG3 -0.21 0.10 0.01 -0.04 2.39 2.25 2ovvA1 GLN 733 HE21 -0.03 -0.05 -0.07 -0.04 6.97 6.78 2ovvA1 GLN 733 HE22 -0.05 -0.02 -0.06 -0.04 7.69 7.52 2ovvA1 ILE 734 H -0.15 0.33 -0.27 -0.55 8.25 7.61 2ovvA1 ILE 734 HA 0.01 0.04 0.57 -0.75 4.18 4.05 2ovvA1 ILE 734 HB -0.03 0.09 0.12 -0.04 1.89 2.03 2ovvA1 ILE 734 HG12 0.01 -0.08 -0.03 -0.04 1.49 1.35 2ovvA1 ILE 734 HG13 -0.16 0.05 -0.02 -0.04 1.21 1.04 2ovvA1 ILE 734 HG23 0.03 -0.04 -0.10 -0.04 0.93 0.78 2ovvA1 ILE 734 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.67 2ovvA1 LEU 735 H -0.03 0.62 -0.10 -0.55 8.37 8.31 2ovvA1 LEU 735 HA 0.02 0.15 0.82 -0.75 4.35 4.59 2ovvA1 LEU 735 HB2 0.03 0.02 0.17 -0.04 1.64 1.82 2ovvA1 LEU 735 HB3 0.06 -0.02 0.07 -0.04 1.64 1.70 2ovvA1 LEU 735 HG 0.05 -0.05 -0.19 -0.04 1.64 1.41 2ovvA1 LEU 735 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.95 2ovvA1 LEU 735 HD23 0.08 0.06 -0.10 -0.04 0.89 0.89 2ovvA1 PRO 736 HA -0.01 0.14 0.44 -0.51 4.44 4.50 2ovvA1 PRO 736 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 2ovvA1 PRO 736 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 2ovvA1 PRO 736 HG2 0.03 -0.04 0.05 -0.04 2.03 2.03 2ovvA1 PRO 736 HG3 0.02 0.14 0.02 -0.04 2.03 2.18 2ovvA1 PRO 736 HD2 0.02 0.05 0.12 -0.04 3.68 3.83 2ovvA1 PRO 736 HD3 0.02 0.27 -0.42 -0.04 3.65 3.48 2ovvA1 PRO 737 HA 0.05 0.01 0.54 -0.51 4.44 4.53 2ovvA1 PRO 737 HB2 0.09 0.07 -0.03 -0.04 2.28 2.38 2ovvA1 PRO 737 HB3 0.07 -0.00 0.21 -0.04 2.02 2.26 2ovvA1 PRO 737 HG2 0.04 0.12 0.15 -0.04 2.03 2.30 2ovvA1 PRO 737 HG3 0.03 -0.05 0.10 -0.04 2.03 2.07 2ovvA1 PRO 737 HD2 0.04 0.07 -0.23 -0.04 3.68 3.51 2ovvA1 PRO 737 HD3 0.03 0.09 0.09 -0.04 3.65 3.81 2ovvA1 THR 738 H 0.00 0.67 -0.29 -0.55 8.28 8.11 2ovvA1 THR 738 HA -0.29 0.14 0.79 -0.75 4.39 4.27 2ovvA1 THR 738 HB -0.17 -0.13 0.13 -0.04 4.32 4.11 2ovvA1 THR 738 HG23 0.04 0.01 -0.02 -0.04 1.22 1.22 2ovvA1 GLU 739 H -0.05 0.51 -0.25 -0.55 8.60 8.26 2ovvA1 GLU 739 HA -0.07 -0.03 0.35 -0.75 4.29 3.79 2ovvA1 GLU 739 HB2 -0.02 0.17 0.17 -0.04 2.09 2.37 2ovvA1 GLU 739 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2ovvA1 GLU 739 HG2 -0.02 -0.07 -0.15 -0.04 2.34 2.06 2ovvA1 GLU 739 HG3 -0.02 -0.07 0.09 -0.04 2.34 2.29 2ovvA1 PRO 740 HA -0.03 -0.01 0.50 -0.51 4.44 4.39 2ovvA1 PRO 740 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 2ovvA1 PRO 740 HB3 0.14 -0.03 0.10 -0.04 2.02 2.19 2ovvA1 PRO 740 HG2 0.29 0.12 0.08 -0.04 2.03 2.48 2ovvA1 PRO 740 HG3 0.09 -0.01 0.06 -0.04 2.03 2.12 2ovvA1 PRO 740 HD2 -0.30 0.19 -0.23 -0.04 3.68 3.31 2ovvA1 PRO 740 HD3 -0.02 0.11 -0.02 -0.04 3.65 3.67 2ovvA1 LEU 741 H -0.46 0.55 -0.20 -0.55 8.37 7.70 2ovvA1 LEU 741 HA -0.28 0.09 0.49 -0.75 4.35 3.89 2ovvA1 LEU 741 HB2 -0.27 0.15 0.14 -0.04 1.64 1.62 2ovvA1 LEU 741 HB3 -0.62 -0.04 -0.01 -0.04 1.64 0.92 2ovvA1 LEU 741 HG -0.94 -0.03 0.05 -0.04 1.64 0.68 2ovvA1 LEU 741 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2ovvA1 LEU 741 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 2ovvA1 LEU 742 H -0.15 0.31 -0.10 -0.55 8.37 7.89 2ovvA1 LEU 742 HA -0.06 0.01 0.39 -0.75 4.35 3.93 2ovvA1 LEU 742 HB2 0.02 0.07 -0.05 -0.04 1.64 1.64 2ovvA1 LEU 742 HB3 -0.03 0.15 0.13 -0.04 1.64 1.85 2ovvA1 LEU 742 HG 0.01 -0.03 -0.26 -0.04 1.64 1.32 2ovvA1 LEU 742 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.87 2ovvA1 LEU 742 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 2ovvA1 LYS 743 H -0.06 0.56 -0.10 -0.55 8.42 8.26 2ovvA1 LYS 743 HA -0.00 -0.00 0.37 -0.75 4.32 3.93 2ovvA1 LYS 743 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 2ovvA1 LYS 743 HB3 -0.01 0.09 0.13 -0.04 1.79 1.96 2ovvA1 LYS 743 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.39 2ovvA1 LYS 743 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2ovvA1 LYS 743 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2ovvA1 LYS 743 HD3 0.00 0.01 -0.18 -0.04 1.68 1.47 2ovvA1 LYS 743 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 2ovvA1 LYS 743 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2ovvA1 ALA 744 H -0.05 0.54 -0.20 -0.55 8.40 8.14 2ovvA1 ALA 744 HA 0.01 -0.07 0.33 -0.75 4.34 3.86 2ovvA1 ALA 744 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2ovvA1 CYS 745 H -0.07 0.44 -0.24 -0.55 8.50 8.08 2ovvA1 CYS 745 HA 0.18 0.30 0.53 -0.75 4.58 4.84 2ovvA1 CYS 745 HB2 -0.22 0.10 0.05 -0.04 2.97 2.86 2ovvA1 CYS 745 HB3 0.03 0.08 0.15 -0.04 2.97 3.19 2ovvA1 ARG 746 H 0.05 0.66 -0.05 -0.55 8.46 8.57 2ovvA1 ARG 746 HA 0.10 -0.03 0.50 -0.75 4.34 4.16 2ovvA1 ARG 746 HB2 0.02 0.16 0.16 -0.04 1.90 2.20 2ovvA1 ARG 746 HB3 0.03 -0.08 0.00 -0.04 1.80 1.71 2ovvA1 ARG 746 HG2 0.06 -0.07 0.03 -0.04 1.67 1.64 2ovvA1 ARG 746 HG3 0.05 0.22 0.07 -0.04 1.67 1.96 2ovvA1 ARG 746 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.11 2ovvA1 ARG 746 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2ovvA1 ASP 747 H 0.03 0.61 -0.14 -0.55 8.40 8.36 2ovvA1 ASP 747 HA -0.04 -0.01 0.43 -0.75 4.63 4.26 2ovvA1 ASP 747 HB2 0.01 0.21 0.18 -0.04 2.71 3.07 2ovvA1 ASP 747 HB3 -0.03 -0.11 0.05 -0.04 2.70 2.57 2ovvA1 ASN 748 H 0.11 0.55 -0.25 -0.55 8.53 8.39 2ovvA1 ASN 748 HA -0.03 -0.07 0.41 -0.75 4.76 4.31 2ovvA1 ASN 748 HB2 0.40 0.28 0.24 -0.04 2.88 3.75 2ovvA1 ASN 748 HB3 0.48 -0.12 0.02 -0.04 2.79 3.13 2ovvA1 ASN 748 HD21 0.20 0.15 -0.22 -0.04 7.03 7.12 2ovvA1 ASN 748 HD22 0.27 0.43 -0.15 -0.04 7.74 8.25 2ovvA1 LEU 749 H 0.06 0.59 -0.03 -0.55 8.37 8.45 2ovvA1 LEU 749 HA -0.33 -0.02 0.52 -0.75 4.35 3.76 2ovvA1 LEU 749 HB2 0.10 0.00 0.13 -0.04 1.64 1.83 2ovvA1 LEU 749 HB3 0.04 0.17 0.20 -0.04 1.64 2.01 2ovvA1 LEU 749 HG -0.00 -0.01 -0.19 -0.04 1.64 1.40 2ovvA1 LEU 749 HD13 -0.01 -0.03 0.07 -0.04 0.93 0.92 2ovvA1 LEU 749 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 2ovvA1 ASN 750 H -0.08 0.53 -0.27 -0.55 8.53 8.17 2ovvA1 ASN 750 HA -0.08 -0.02 0.32 -0.75 4.76 4.23 2ovvA1 ASN 750 HB2 -0.12 0.20 0.19 -0.04 2.88 3.11 2ovvA1 ASN 750 HB3 -0.12 -0.07 0.04 -0.04 2.79 2.61 2ovvA1 ASN 750 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.87 2ovvA1 ASN 750 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 2ovvA1 GLN 751 H -0.36 0.38 -0.18 -0.55 8.47 7.77 2ovvA1 GLN 751 HA -0.63 0.01 0.46 -0.75 4.36 3.44 2ovvA1 GLN 751 HB2 -1.30 0.12 0.20 -0.04 2.15 1.14 2ovvA1 GLN 751 HB3 -2.84 -0.05 0.04 -0.04 2.02 -0.88 2ovvA1 GLN 751 HG2 -0.53 0.19 0.08 -0.04 2.40 2.09 2ovvA1 GLN 751 HG3 -0.89 -0.09 0.03 -0.04 2.39 1.40 2ovvA1 GLN 751 HE21 -0.34 -0.01 -0.01 -0.04 6.97 6.57 2ovvA1 GLN 751 HE22 -0.35 0.04 -0.03 -0.04 7.69 7.30 2ovvA1 TRP 752 H -0.28 0.61 -0.06 -0.55 7.97 7.68 2ovvA1 TRP 752 HA -0.08 -0.01 0.52 -0.75 4.62 4.29 2ovvA1 TRP 752 HB2 -0.23 0.15 0.19 -0.04 3.23 3.30 2ovvA1 TRP 752 HB3 -0.05 -0.04 0.05 -0.04 3.23 3.15 2ovvA1 TRP 752 HD1 -0.49 0.09 -0.11 -0.04 7.22 6.66 2ovvA1 TRP 752 HE1 0.39 -0.01 -0.07 -0.04 10.20 10.48 2ovvA1 TRP 752 HE3 0.13 -0.02 0.07 -0.04 7.59 7.73 2ovvA1 TRP 752 HZ2 0.15 0.01 -0.05 -0.04 7.44 7.51 2ovvA1 TRP 752 HZ3 0.15 0.00 -0.05 -0.04 7.13 7.19 2ovvA1 TRP 752 HH2 0.10 0.01 -0.03 -0.04 7.19 7.22 2ovvA1 GLU 753 H -0.00 0.56 -0.14 -0.55 8.60 8.48 2ovvA1 GLU 753 HA 0.04 -0.02 0.43 -0.75 4.29 3.98 2ovvA1 GLU 753 HB2 -0.05 0.13 0.16 -0.04 2.09 2.29 2ovvA1 GLU 753 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 2ovvA1 GLU 753 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 2ovvA1 GLU 753 HG3 0.02 0.10 0.05 -0.04 2.34 2.46 2ovvA1 LYS 754 H -0.14 0.54 -0.17 -0.55 8.42 8.10 2ovvA1 LYS 754 HA -0.07 -0.04 0.51 -0.75 4.32 3.96 2ovvA1 LYS 754 HB2 -0.22 0.16 0.22 -0.04 1.87 1.99 2ovvA1 LYS 754 HB3 -0.27 0.09 0.15 -0.04 1.79 1.73 2ovvA1 LYS 754 HG2 -0.11 -0.00 0.03 -0.04 1.46 1.34 2ovvA1 LYS 754 HG3 -0.12 -0.04 0.04 -0.04 1.46 1.30 2ovvA1 LYS 754 HD2 -0.18 -0.04 -0.00 -0.04 1.69 1.43 2ovvA1 LYS 754 HD3 -0.31 0.01 0.02 -0.04 1.68 1.36 2ovvA1 LYS 754 HE2 -0.13 0.01 -0.03 -0.04 2.99 2.79 2ovvA1 LYS 754 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 2ovvA1 VAL 755 H -0.11 0.53 -0.04 -0.55 8.24 8.07 2ovvA1 VAL 755 HA 0.01 -0.01 0.40 -0.75 4.13 3.78 2ovvA1 VAL 755 HB 0.23 0.16 0.22 -0.04 2.12 2.68 2ovvA1 VAL 755 HG13 0.24 -0.03 -0.09 -0.04 0.97 1.05 2ovvA1 VAL 755 HG23 -0.07 0.02 0.04 -0.04 0.95 0.90 2ovvA1 ILE 756 H 0.07 0.35 -0.30 -0.55 8.25 7.82 2ovvA1 ILE 756 HA 0.07 -0.02 0.46 -0.75 4.18 3.94 2ovvA1 ILE 756 HB 0.05 0.15 0.15 -0.04 1.89 2.20 2ovvA1 ILE 756 HG12 0.08 -0.07 -0.01 -0.04 1.49 1.44 2ovvA1 ILE 756 HG13 0.14 0.02 -0.03 -0.04 1.21 1.30 2ovvA1 ILE 756 HG23 0.03 -0.04 -0.09 -0.04 0.93 0.80 2ovvA1 ILE 756 HD13 0.07 -0.03 -0.20 -0.04 0.88 0.68 2ovvA1 ARG 757 H 0.01 0.32 -0.26 -0.55 8.46 7.97 2ovvA1 ARG 757 HA 0.01 0.09 0.52 -0.75 4.34 4.20 2ovvA1 ARG 757 HB2 -0.02 0.09 0.14 -0.04 1.90 2.08 2ovvA1 ARG 757 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.75 2ovvA1 ARG 757 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.54 2ovvA1 ARG 757 HG3 -0.00 0.21 0.02 -0.04 1.67 1.85 2ovvA1 ARG 757 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.12 2ovvA1 ARG 757 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.09