============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 2 0.840 8.305 -32.180 -29.704 -99.200 -91.000 PHE 10 1.000 13.657 -24.334 -36.823 -99.200 -91.000 PHE 12 1.000 19.199 -19.781 -33.868 -99.200 -91.000 TRP 15 1.040 21.425 -9.418 -34.493 -99.200 -91.000 TRP6 15 1.020 21.325 -10.092 -36.747 -99.200 -91.000 TRP 19 1.040 22.750 -8.111 -26.344 -99.200 -91.000 TRP6 19 1.020 21.394 -8.598 -24.487 -99.200 -91.000 PHE 25 1.000 17.938 2.156 -17.433 -99.200 -91.000 HIS 48 0.900 19.113 -23.673 -44.539 -99.200 -91.000 PHE 52 1.000 26.834 -10.915 -43.595 -99.200 -91.000 HIS 53 0.900 22.684 -6.095 -37.854 -99.200 -91.000 PHE 60 1.000 32.451 2.724 -38.486 -99.200 -91.000 HIS 70 0.900 38.052 -9.363 -38.999 -99.200 -91.000 PHE 74 1.000 30.469 -15.550 -41.747 -99.200 -91.000 PHE 93 1.000 21.581 -1.111 -35.588 -99.200 -91.000 HIS 95 0.900 30.634 6.124 -35.932 -99.200 -91.000 PHE 98 1.000 25.277 5.343 -39.957 -99.200 -91.000 PHE 103 1.000 18.782 3.709 -46.485 -99.200 -91.000 TYR 113 0.840 29.594 6.566 -43.722 -99.200 -91.000 TYR 133 0.840 21.642 -5.679 -47.642 -99.200 -91.000 TRP 136 1.040 15.039 -1.874 -37.039 -99.200 -91.000 TRP6 136 1.020 16.650 -1.497 -35.360 -99.200 -91.000 PHE 161 1.000 14.212 1.372 -48.505 -99.200 -91.000 TYR 167 0.840 25.083 -1.323 -56.733 -99.200 -91.000 TYR 173 0.840 25.112 -7.506 -57.332 -99.200 -91.000 PHE 177 1.000 17.246 -3.748 -52.154 -99.200 -91.000 HIS 197 0.900 1.737 2.867 -40.309 -99.200 -91.000 PHE 201 1.000 8.824 3.849 -48.405 -99.200 -91.000 TYR 211 0.840 12.347 -1.895 -53.280 -99.200 -91.000 HIS 219 0.900 10.862 -4.798 -34.052 -99.200 -91.000 PHE 227 1.000 4.667 -11.303 -36.292 -99.200 -91.000 HIS 229 0.900 -6.180 -10.895 -36.662 -99.200 -91.000 TRP 236 1.040 -5.586 -10.669 -49.489 -99.200 -91.000 TRP6 236 1.020 -5.834 -8.371 -49.943 -99.200 -91.000 PHE 241 1.000 9.712 -9.817 -51.156 -99.200 -91.000 HIS 242 0.900 14.447 -13.324 -43.184 -99.200 -91.000 TYR 253 0.840 12.394 -4.099 -21.829 -99.200 -91.000 PHE 259 1.000 8.234 -18.921 -32.354 -99.200 -91.000 PHE 268 1.000 -2.096 -23.642 -31.892 -99.200 -91.000 TRP 269 1.040 -4.259 -18.597 -32.465 -99.200 -91.000 TRP6 269 1.020 -5.555 -20.349 -33.316 -99.200 -91.000 TYR 279 0.840 8.311 -17.658 -44.711 -99.200 -91.000 HIS 284 0.900 17.010 -13.884 -38.729 -99.200 -91.000 PHE 285 1.000 13.995 -19.424 -34.307 -99.200 -91.000 PHE 287 1.000 17.788 -16.148 -29.195 -99.200 -91.000 TRP 299 1.040 26.454 -22.049 -27.128 -99.200 -91.000 TRP6 299 1.020 26.347 -20.890 -29.160 -99.200 -91.000 TYR 309 0.840 8.408 -22.907 -36.795 -99.200 -91.000 PHE 319 1.000 -7.273 -25.955 -34.351 -99.200 -91.000 PHE 356 1.000 -32.462 -3.377 -47.486 -99.200 -91.000 PHE 359 1.000 -30.685 -11.528 -44.016 -99.200 -91.000 PHE 371 1.000 -16.900 -17.096 -34.584 -99.200 -91.000 HIS 381 0.900 -5.956 -30.941 -31.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xymB1 SER 501 HA -0.04 -0.04 0.08 -0.75 4.49 3.74 1xymB1 SER 501 HB2 0.02 -0.01 0.02 -0.04 3.95 3.95 1xymB1 SER 501 HB3 0.02 0.02 -0.04 -0.04 3.93 3.89 1xymB1 TYR 502 H 0.18 0.15 -0.09 -0.55 8.29 7.98 1xymB1 TYR 502 HA 0.07 0.13 0.49 -0.75 4.56 4.49 1xymB1 TYR 502 HB2 0.05 -0.05 0.17 -0.04 3.06 3.19 1xymB1 TYR 502 HB3 0.08 -0.00 0.11 -0.04 2.98 3.12 1xymB1 TYR 502 HD2 0.05 -0.02 -0.15 -0.04 7.15 7.00 1xymB1 TYR 502 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 1xymB1 GLN 503 H 0.07 0.20 -0.13 -0.55 8.47 8.06 1xymB1 GLN 503 HE21 0.03 0.05 0.05 -0.04 6.97 7.06 1xymB1 GLN 503 HE22 0.04 -0.11 0.02 -0.04 7.69 7.60 1xymB1 GLN 503 HA 0.11 0.19 0.79 -0.75 4.36 4.69 1xymB1 GLN 503 HB2 0.04 -0.04 0.06 -0.04 2.15 2.16 1xymB1 GLN 503 HB3 0.06 0.11 -0.03 -0.04 2.02 2.11 1xymB1 GLN 503 HG2 0.06 -0.09 -0.07 -0.04 2.40 2.26 1xymB1 GLN 503 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.34 1xymB1 PRO 504 HA 0.22 -0.03 0.69 -0.51 4.44 4.81 1xymB1 PRO 504 HB2 0.30 0.15 -0.01 -0.04 2.28 2.68 1xymB1 PRO 504 HB3 0.46 -0.08 0.08 -0.04 2.02 2.44 1xymB1 PRO 504 HG2 0.12 0.32 0.28 -0.04 2.03 2.71 1xymB1 PRO 504 HG3 0.12 -0.07 0.12 -0.04 2.03 2.15 1xymB1 PRO 504 HD2 0.10 0.05 0.34 -0.04 3.68 4.14 1xymB1 PRO 504 HD3 0.15 0.13 0.11 -0.04 3.65 4.00 1xymB1 THR 505 H 0.10 0.15 0.31 -0.55 8.28 8.29 1xymB1 THR 505 HA 0.07 0.22 0.42 -0.75 4.39 4.35 1xymB1 THR 505 HB 0.03 0.03 0.16 -0.04 4.32 4.49 1xymB1 THR 505 HG23 0.04 0.04 -0.09 -0.04 1.22 1.16 1xymB1 PRO 506 HA 0.11 0.01 0.32 -0.51 4.44 4.37 1xymB1 PRO 506 HB2 0.16 0.02 0.05 -0.04 2.28 2.46 1xymB1 PRO 506 HB3 0.14 0.14 0.13 -0.04 2.02 2.39 1xymB1 PRO 506 HG2 0.05 -0.04 0.09 -0.04 2.03 2.08 1xymB1 PRO 506 HG3 0.05 0.14 0.07 -0.04 2.03 2.24 1xymB1 PRO 506 HD2 0.05 0.06 0.22 -0.04 3.68 3.97 1xymB1 PRO 506 HD3 0.08 0.27 -0.06 -0.04 3.65 3.90 1xymB1 GLU 507 H -0.01 0.08 -0.47 -0.55 8.60 7.66 1xymB1 GLU 507 HA -0.10 0.12 0.43 -0.75 4.29 3.99 1xymB1 GLU 507 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 1xymB1 GLU 507 HB3 -0.07 0.04 -0.14 -0.04 1.99 1.79 1xymB1 GLU 507 HG2 -0.07 0.05 0.10 -0.04 2.34 2.38 1xymB1 GLU 507 HG3 -0.04 -0.00 0.04 -0.04 2.34 2.30 1xymB1 ASP 508 H -0.15 0.47 -0.10 -0.55 8.40 8.07 1xymB1 ASP 508 HA -0.37 0.13 0.61 -0.75 4.63 4.25 1xymB1 ASP 508 HB2 -0.44 0.13 0.15 -0.04 2.71 2.51 1xymB1 ASP 508 HB3 -1.46 -0.04 0.11 -0.04 2.70 1.27 1xymB1 ARG 509 H -0.32 0.40 -0.47 -0.55 8.46 7.51 1xymB1 ARG 509 HA -0.51 0.09 0.24 -0.75 4.34 3.41 1xymB1 ARG 509 HB2 -0.36 0.11 -0.05 -0.04 1.90 1.56 1xymB1 ARG 509 HB3 -0.33 -0.10 0.04 -0.04 1.80 1.36 1xymB1 ARG 509 HG2 -0.38 0.08 -0.21 -0.04 1.67 1.11 1xymB1 ARG 509 HG3 -0.30 0.06 -0.26 -0.04 1.67 1.13 1xymB1 ARG 509 HD2 -0.25 0.11 -0.08 -0.04 3.22 2.96 1xymB1 ARG 509 HD3 -0.31 -0.09 -0.15 -0.04 3.22 2.63 1xymB1 PHE 510 H -0.15 0.08 -0.30 -0.55 8.34 7.41 1xymB1 PHE 510 HA -0.17 0.29 0.65 -0.75 4.62 4.63 1xymB1 PHE 510 HB2 0.13 -0.04 0.10 -0.04 3.15 3.30 1xymB1 PHE 510 HB3 0.17 -0.01 0.01 -0.04 3.06 3.19 1xymB1 PHE 510 HD2 -0.10 0.08 0.00 -0.04 7.28 7.23 1xymB1 PHE 510 HE2 -0.42 -0.02 -0.01 -0.04 7.38 6.88 1xymB1 PHE 510 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.31 1xymB1 THR 511 H -0.05 0.55 0.30 -0.55 8.28 8.53 1xymB1 THR 511 HA 0.26 0.29 0.90 -0.75 4.39 5.10 1xymB1 THR 511 HB 0.26 -0.04 -0.21 -0.04 4.32 4.29 1xymB1 THR 511 HG23 0.19 0.04 -0.32 -0.04 1.22 1.09 1xymB1 PHE 512 H 0.34 0.49 0.32 -0.55 8.34 8.93 1xymB1 PHE 512 HA -0.07 0.18 1.06 -0.75 4.62 5.04 1xymB1 PHE 512 HB2 0.11 0.04 0.08 -0.04 3.15 3.34 1xymB1 PHE 512 HB3 0.04 -0.02 0.11 -0.04 3.06 3.14 1xymB1 PHE 512 HD2 0.25 -0.00 -0.05 -0.04 7.28 7.45 1xymB1 PHE 512 HE2 -0.10 -0.00 -0.03 -0.04 7.38 7.21 1xymB1 PHE 512 HZ -0.29 0.16 0.02 -0.04 7.32 7.18 1xymB1 GLY 513 H -0.38 0.29 0.25 -0.55 8.43 8.05 1xymB1 GLY 513 HA2 -0.25 0.14 0.72 -0.51 4.01 4.11 1xymB1 GLY 513 HA3 -2.22 -0.02 0.30 -0.51 4.01 1.56 1xymB1 LEU 514 H 0.13 0.55 0.32 -0.55 8.37 8.82 1xymB1 LEU 514 HA 0.09 0.12 0.43 -0.75 4.35 4.24 1xymB1 LEU 514 HB2 0.37 -0.15 0.18 -0.04 1.64 2.00 1xymB1 LEU 514 HB3 0.19 0.06 0.06 -0.04 1.64 1.91 1xymB1 LEU 514 HG 0.28 0.24 0.13 -0.04 1.64 2.25 1xymB1 LEU 514 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.74 1xymB1 LEU 514 HD23 0.25 -0.00 0.01 -0.04 0.89 1.11 1xymB1 TRP 515 H 0.49 0.01 -0.18 -0.55 7.97 7.74 1xymB1 TRP 515 HE1 0.02 0.04 -0.15 -0.04 10.20 10.06 1xymB1 TRP 515 HA 0.15 0.15 0.30 -0.75 4.62 4.45 1xymB1 TRP 515 HB2 0.16 0.06 0.02 -0.04 3.23 3.43 1xymB1 TRP 515 HB3 0.26 -0.09 0.02 -0.04 3.23 3.38 1xymB1 TRP 515 HD1 0.01 0.07 -0.27 -0.04 7.22 6.99 1xymB1 TRP 515 HE3 0.28 -0.08 0.04 -0.04 7.59 7.78 1xymB1 TRP 515 HZ2 0.18 0.06 -0.12 -0.04 7.44 7.52 1xymB1 TRP 515 HZ3 0.01 -0.02 -0.47 -0.04 7.13 6.61 1xymB1 TRP 515 HH2 0.05 0.09 -0.21 -0.04 7.19 7.07 1xymB1 THR 516 H -0.59 0.34 -0.52 -0.55 8.28 6.96 1xymB1 THR 516 HA -0.30 0.26 0.75 -0.75 4.39 4.34 1xymB1 THR 516 HB -0.48 0.12 0.14 -0.04 4.32 4.06 1xymB1 THR 516 HG23 -0.65 0.03 0.14 -0.04 1.22 0.70 1xymB1 VAL 517 H -0.15 0.18 0.10 -0.55 8.24 7.83 1xymB1 VAL 517 HA -0.26 0.10 0.41 -0.75 4.13 3.62 1xymB1 VAL 517 HB -0.58 0.00 0.00 -0.04 2.12 1.50 1xymB1 VAL 517 HG13 -0.02 0.01 0.02 -0.04 0.97 0.93 1xymB1 VAL 517 HG23 0.05 0.02 -0.01 -0.04 0.95 0.98 1xymB1 GLY 518 H -0.04 0.07 -0.51 -0.55 8.43 7.41 1xymB1 GLY 518 HA2 -0.00 0.01 0.42 -0.51 4.01 3.93 1xymB1 GLY 518 HA3 0.08 0.13 0.26 -0.51 4.01 3.97 1xymB1 TRP 519 H 0.16 0.45 -0.56 -0.55 7.97 7.48 1xymB1 TRP 519 HE1 0.04 0.14 0.01 -0.04 10.20 10.35 1xymB1 TRP 519 HA 0.03 -0.12 0.52 -0.75 4.62 4.30 1xymB1 TRP 519 HB2 -0.01 0.23 0.24 -0.04 3.23 3.64 1xymB1 TRP 519 HB3 -0.10 0.11 0.14 -0.04 3.23 3.34 1xymB1 TRP 519 HD1 0.07 -0.02 0.08 -0.04 7.22 7.31 1xymB1 TRP 519 HE3 -0.08 0.21 -0.12 -0.04 7.59 7.56 1xymB1 TRP 519 HZ2 0.03 0.11 -0.22 -0.04 7.44 7.32 1xymB1 TRP 519 HZ3 -0.01 -0.02 -0.12 -0.04 7.13 6.94 1xymB1 TRP 519 HH2 0.03 -0.07 -0.09 -0.04 7.19 7.02 1xymB1 GLN 520 H -0.19 0.07 0.20 -0.55 8.47 8.00 1xymB1 GLN 520 HE21 -0.02 -0.08 0.03 -0.04 6.97 6.86 1xymB1 GLN 520 HE22 -0.06 0.34 0.06 -0.04 7.69 7.99 1xymB1 GLN 520 HA -0.25 0.26 0.46 -0.75 4.36 4.08 1xymB1 GLN 520 HB2 -0.18 -0.13 0.10 -0.04 2.15 1.90 1xymB1 GLN 520 HB3 -0.18 0.07 0.16 -0.04 2.02 2.04 1xymB1 GLN 520 HG2 -0.07 0.19 -0.37 -0.04 2.40 2.11 1xymB1 GLN 520 HG3 -0.03 0.12 0.01 -0.04 2.39 2.45 1xymB1 GLY 521 H -2.13 0.07 -0.23 -0.55 8.43 5.59 1xymB1 GLY 521 HA2 -2.70 0.07 0.16 -0.51 4.01 1.03 1xymB1 GLY 521 HA3 -0.83 0.11 0.39 -0.51 4.01 3.17 1xymB1 ARG 522 H -0.50 -0.06 -0.22 -0.55 8.46 7.12 1xymB1 ARG 522 HA -0.09 0.23 0.34 -0.75 4.34 4.07 1xymB1 ARG 522 HB2 -0.08 -0.07 0.04 -0.04 1.90 1.75 1xymB1 ARG 522 HB3 -0.00 -0.09 0.11 -0.04 1.80 1.78 1xymB1 ARG 522 HG2 0.05 -0.06 -0.06 -0.04 1.67 1.55 1xymB1 ARG 522 HG3 0.02 0.20 -0.09 -0.04 1.67 1.76 1xymB1 ARG 522 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.16 1xymB1 ARG 522 HD3 -0.03 -0.05 0.07 -0.04 3.22 3.17 1xymB1 ASP 523 H 0.04 0.49 0.25 -0.55 8.40 8.63 1xymB1 ASP 523 HA 0.21 0.17 0.60 -0.75 4.63 4.86 1xymB1 ASP 523 HB2 0.21 -0.00 0.12 -0.04 2.71 3.00 1xymB1 ASP 523 HB3 0.33 0.08 -0.21 -0.04 2.70 2.86 1xymB1 PRO 524 HA -0.15 0.09 0.46 -0.51 4.44 4.33 1xymB1 PRO 524 HB2 -0.70 0.04 0.01 -0.04 2.28 1.58 1xymB1 PRO 524 HB3 -0.17 0.03 0.11 -0.04 2.02 1.95 1xymB1 PRO 524 HG2 0.20 -0.00 0.02 -0.04 2.03 2.21 1xymB1 PRO 524 HG3 0.04 0.04 0.05 -0.04 2.03 2.11 1xymB1 PRO 524 HD2 0.12 0.11 0.20 -0.04 3.68 4.07 1xymB1 PRO 524 HD3 0.05 0.15 0.14 -0.04 3.65 3.95 1xymB1 PHE 525 H 0.16 0.05 -0.40 -0.55 8.34 7.60 1xymB1 PHE 525 HA -0.01 0.23 0.91 -0.75 4.62 5.00 1xymB1 PHE 525 HB2 -0.02 -0.01 0.02 -0.04 3.15 3.10 1xymB1 PHE 525 HB3 -0.02 0.01 0.16 -0.04 3.06 3.17 1xymB1 PHE 525 HD2 -0.04 -0.01 -0.04 -0.04 7.28 7.15 1xymB1 PHE 525 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.25 1xymB1 PHE 525 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 1xymB1 GLY 526 H 0.04 0.47 -0.11 -0.55 8.43 8.29 1xymB1 GLY 526 HA2 0.03 0.05 0.70 -0.51 4.01 4.28 1xymB1 GLY 526 HA3 0.04 0.07 0.18 -0.51 4.01 3.79 1xymB1 ASP 527 H -0.01 0.11 0.13 -0.55 8.40 8.08 1xymB1 ASP 527 HA -0.04 0.10 0.64 -0.75 4.63 4.58 1xymB1 ASP 527 HB2 -0.03 0.06 0.07 -0.04 2.71 2.77 1xymB1 ASP 527 HB3 -0.04 -0.03 0.14 -0.04 2.70 2.74 1xymB1 ALA 528 H -0.07 0.04 0.12 -0.55 8.40 7.93 1xymB1 ALA 528 HA -0.21 0.04 0.14 -0.75 4.34 3.56 1xymB1 ALA 528 HB3 -0.11 0.02 0.09 -0.04 1.41 1.37 1xymB1 THR 529 H -0.24 0.42 0.33 -0.55 8.28 8.24 1xymB1 THR 529 HA -0.09 0.11 0.86 -0.75 4.39 4.51 1xymB1 THR 529 HB -0.09 -0.03 0.14 -0.04 4.32 4.30 1xymB1 THR 529 HG23 -0.10 0.02 -0.04 -0.04 1.22 1.06 1xymB1 ARG 530 H -0.17 0.28 0.12 -0.55 8.46 8.14 1xymB1 ARG 530 HA -0.08 0.12 0.78 -0.75 4.34 4.40 1xymB1 ARG 530 HB2 -0.17 -0.02 0.02 -0.04 1.90 1.69 1xymB1 ARG 530 HB3 -0.11 0.04 0.01 -0.04 1.80 1.70 1xymB1 ARG 530 HG2 -0.10 -0.05 -0.01 -0.04 1.67 1.47 1xymB1 ARG 530 HG3 -0.16 -0.02 -0.37 -0.04 1.67 1.09 1xymB1 ARG 530 HD2 -0.14 -0.11 -0.15 -0.04 3.22 2.77 1xymB1 ARG 530 HD3 -0.12 0.10 -0.26 -0.04 3.22 2.90 1xymB1 PRO 531 HA -0.03 0.03 0.59 -0.51 4.44 4.52 1xymB1 PRO 531 HB2 -0.00 0.09 0.03 -0.04 2.28 2.36 1xymB1 PRO 531 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1xymB1 PRO 531 HG2 -0.02 0.06 -0.02 -0.04 2.03 2.01 1xymB1 PRO 531 HG3 -0.01 -0.00 0.05 -0.04 2.03 2.03 1xymB1 PRO 531 HD2 -0.06 0.09 0.24 -0.04 3.68 3.91 1xymB1 PRO 531 HD3 -0.04 0.13 0.12 -0.04 3.65 3.82 1xymB1 ALA 532 H -0.00 0.03 0.14 -0.55 8.40 8.03 1xymB1 ALA 532 HA 0.01 0.13 0.41 -0.75 4.34 4.12 1xymB1 ALA 532 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1xymB1 LEU 533 H 0.03 0.21 0.18 -0.55 8.37 8.24 1xymB1 LEU 533 HA 0.06 0.14 0.89 -0.75 4.35 4.68 1xymB1 LEU 533 HB2 0.06 0.00 0.06 -0.04 1.64 1.73 1xymB1 LEU 533 HB3 0.11 0.01 -0.15 -0.04 1.64 1.57 1xymB1 LEU 533 HG -0.04 0.14 -0.05 -0.04 1.64 1.66 1xymB1 LEU 533 HD13 -0.05 -0.01 -0.22 -0.04 0.93 0.61 1xymB1 LEU 533 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.93 1xymB1 ASP 534 H 0.09 0.13 0.11 -0.55 8.40 8.19 1xymB1 ASP 534 HA 0.09 0.20 0.58 -0.75 4.63 4.75 1xymB1 ASP 534 HB2 0.08 0.10 0.11 -0.04 2.71 2.96 1xymB1 ASP 534 HB3 0.09 -0.11 0.18 -0.04 2.70 2.82 1xymB1 PRO 535 HA 0.16 0.08 0.38 -0.51 4.44 4.55 1xymB1 PRO 535 HB2 0.17 0.02 0.10 -0.04 2.28 2.52 1xymB1 PRO 535 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 1xymB1 PRO 535 HG2 0.00 0.14 0.18 -0.04 2.03 2.32 1xymB1 PRO 535 HG3 0.05 0.12 0.13 -0.04 2.03 2.29 1xymB1 PRO 535 HD2 0.11 0.05 0.26 -0.04 3.68 4.07 1xymB1 PRO 535 HD3 0.09 0.30 0.33 -0.04 3.65 4.32 1xymB1 VAL 536 H 0.15 0.14 -0.24 -0.55 8.24 7.73 1xymB1 VAL 536 HA 0.13 0.12 0.31 -0.75 4.13 3.94 1xymB1 VAL 536 HB 0.08 -0.07 0.05 -0.04 2.12 2.15 1xymB1 VAL 536 HG13 0.04 0.02 -0.05 -0.04 0.97 0.95 1xymB1 VAL 536 HG23 0.12 0.03 -0.05 -0.04 0.95 1.01 1xymB1 GLU 537 H 0.10 0.05 -0.22 -0.55 8.60 7.99 1xymB1 GLU 537 HA 0.05 0.06 0.44 -0.75 4.29 4.09 1xymB1 GLU 537 HB2 0.09 -0.04 0.13 -0.04 2.09 2.23 1xymB1 GLU 537 HB3 0.13 0.25 0.21 -0.04 1.99 2.53 1xymB1 GLU 537 HG2 0.22 0.04 -0.06 -0.04 2.34 2.50 1xymB1 GLU 537 HG3 0.11 0.01 0.05 -0.04 2.34 2.47 1xymB1 THR 538 H 0.16 0.37 -0.31 -0.55 8.28 7.95 1xymB1 THR 538 HA 0.34 -0.00 0.29 -0.75 4.39 4.27 1xymB1 THR 538 HB 0.20 0.18 0.13 -0.04 4.32 4.78 1xymB1 THR 538 HG23 0.21 -0.01 -0.10 -0.04 1.22 1.27 1xymB1 VAL 539 H 0.13 0.54 -0.07 -0.55 8.24 8.29 1xymB1 VAL 539 HA 0.07 0.02 0.38 -0.75 4.13 3.84 1xymB1 VAL 539 HB 0.03 0.07 0.14 -0.04 2.12 2.32 1xymB1 VAL 539 HG13 -0.08 -0.00 -0.24 -0.04 0.97 0.61 1xymB1 VAL 539 HG23 0.08 0.04 -0.02 -0.04 0.95 1.01 1xymB1 GLN 540 H 0.01 0.46 -0.21 -0.55 8.47 8.18 1xymB1 GLN 540 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.84 1xymB1 GLN 540 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 1xymB1 GLN 540 HA -0.05 0.08 0.35 -0.75 4.36 3.99 1xymB1 GLN 540 HB2 -0.04 0.04 0.18 -0.04 2.15 2.29 1xymB1 GLN 540 HB3 -0.06 -0.03 0.02 -0.04 2.02 1.91 1xymB1 GLN 540 HG2 -0.02 0.02 0.02 -0.04 2.40 2.37 1xymB1 GLN 540 HG3 -0.00 0.21 0.09 -0.04 2.39 2.65 1xymB1 ARG 541 H -0.17 0.62 0.07 -0.55 8.46 8.43 1xymB1 ARG 541 HA -0.36 0.04 0.49 -0.75 4.34 3.76 1xymB1 ARG 541 HB2 -0.73 0.10 0.13 -0.04 1.90 1.35 1xymB1 ARG 541 HB3 -1.75 -0.02 -0.03 -0.04 1.80 -0.04 1xymB1 ARG 541 HG2 -1.29 -0.04 0.01 -0.04 1.67 0.31 1xymB1 ARG 541 HG3 -0.55 0.01 0.05 -0.04 1.67 1.14 1xymB1 ARG 541 HD2 -0.16 0.07 0.03 -0.04 3.22 3.11 1xymB1 ARG 541 HD3 -0.17 -0.05 0.00 -0.04 3.22 2.96 1xymB1 LEU 542 H -0.14 0.60 -0.25 -0.55 8.37 8.03 1xymB1 LEU 542 HA -0.15 -0.01 0.47 -0.75 4.35 3.90 1xymB1 LEU 542 HB2 0.04 0.16 0.11 -0.04 1.64 1.91 1xymB1 LEU 542 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.61 1xymB1 LEU 542 HG 0.10 0.04 0.02 -0.04 1.64 1.75 1xymB1 LEU 542 HD13 0.16 -0.02 -0.08 -0.04 0.93 0.96 1xymB1 LEU 542 HD23 -0.36 -0.03 -0.03 -0.04 0.89 0.43 1xymB1 ALA 543 H -0.05 0.51 -0.14 -0.55 8.40 8.16 1xymB1 ALA 543 HA 0.02 0.13 0.36 -0.75 4.34 4.10 1xymB1 ALA 543 HB3 -0.03 0.03 0.12 -0.04 1.41 1.50 1xymB1 GLU 544 H -0.11 0.41 -0.18 -0.55 8.60 8.18 1xymB1 GLU 544 HA -0.05 0.05 0.39 -0.75 4.29 3.92 1xymB1 GLU 544 HB2 -0.19 0.09 0.11 -0.04 2.09 2.06 1xymB1 GLU 544 HB3 -0.11 -0.07 0.05 -0.04 1.99 1.82 1xymB1 GLU 544 HG2 -0.08 -0.05 0.03 -0.04 2.34 2.21 1xymB1 GLU 544 HG3 -0.10 0.16 0.08 -0.04 2.34 2.43 1xymB1 LEU 545 H -0.11 0.34 -0.37 -0.55 8.37 7.69 1xymB1 LEU 545 HA -0.04 0.05 0.63 -0.75 4.35 4.24 1xymB1 LEU 545 HB2 -0.09 0.09 0.19 -0.04 1.64 1.79 1xymB1 LEU 545 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1xymB1 LEU 545 HG -0.01 -0.05 0.08 -0.04 1.64 1.62 1xymB1 LEU 545 HD13 -0.15 0.02 -0.03 -0.04 0.93 0.74 1xymB1 LEU 545 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 1xymB1 GLY 546 H 0.03 0.38 -0.34 -0.55 8.43 7.95 1xymB1 GLY 546 HA2 0.07 0.04 0.17 -0.51 4.01 3.78 1xymB1 GLY 546 HA3 0.11 0.17 0.72 -0.51 4.01 4.51 1xymB1 ALA 547 H 0.12 0.36 0.02 -0.55 8.40 8.35 1xymB1 ALA 547 HA 0.34 0.04 0.45 -0.75 4.34 4.41 1xymB1 ALA 547 HB3 0.30 -0.02 -0.03 -0.04 1.41 1.62 1xymB1 HIS 548 H 0.29 0.57 0.28 -0.55 8.41 9.00 1xymB1 HIS 548 HA 0.05 0.16 0.85 -0.75 4.63 4.94 1xymB1 HIS 548 HB2 0.00 -0.01 0.21 -0.04 3.26 3.43 1xymB1 HIS 548 HB3 0.04 0.02 -0.06 -0.04 3.20 3.15 1xymB1 HIS 548 HD2 -0.02 -0.03 0.11 -0.04 6.97 6.99 1xymB1 HIS 548 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 1xymB1 GLY 549 H 0.21 0.26 0.20 -0.55 8.43 8.55 1xymB1 GLY 549 HA2 0.02 0.04 0.48 -0.51 4.01 4.04 1xymB1 GLY 549 HA3 0.03 0.12 0.45 -0.51 4.01 4.10 1xymB1 VAL 550 H 0.14 0.65 0.39 -0.55 8.24 8.86 1xymB1 VAL 550 HA 0.25 0.16 1.09 -0.75 4.13 4.88 1xymB1 VAL 550 HB 0.30 -0.04 0.09 -0.04 2.12 2.43 1xymB1 VAL 550 HG13 0.20 -0.01 -0.18 -0.04 0.97 0.94 1xymB1 VAL 550 HG23 0.27 0.00 -0.06 -0.04 0.95 1.12 1xymB1 THR 551 H 0.24 0.43 0.35 -0.55 8.28 8.75 1xymB1 THR 551 HA 0.26 0.39 0.91 -0.75 4.39 5.20 1xymB1 THR 551 HB 0.09 0.03 -0.03 -0.04 4.32 4.37 1xymB1 THR 551 HG23 0.02 0.00 -0.25 -0.04 1.22 0.95 1xymB1 PHE 552 H -0.08 0.40 0.28 -0.55 8.34 8.39 1xymB1 PHE 552 HA 0.54 -0.10 0.73 -0.75 4.62 5.04 1xymB1 PHE 552 HB2 0.11 0.05 0.04 -0.04 3.15 3.31 1xymB1 PHE 552 HB3 0.13 0.12 -0.27 -0.04 3.06 3.00 1xymB1 PHE 552 HD2 0.13 0.05 -0.37 -0.04 7.28 7.04 1xymB1 PHE 552 HE2 0.13 0.05 -0.08 -0.04 7.38 7.43 1xymB1 PHE 552 HZ 0.11 0.05 -0.14 -0.04 7.32 7.30 1xymB1 HIS 553 H 0.46 0.08 0.14 -0.55 8.41 8.55 1xymB1 HIS 553 HA -0.07 0.29 0.57 -0.75 4.63 4.66 1xymB1 HIS 553 HB2 0.07 -0.05 0.04 -0.04 3.26 3.29 1xymB1 HIS 553 HB3 -0.03 -0.13 -0.05 -0.04 3.20 2.94 1xymB1 HIS 553 HD2 -0.06 0.05 -0.57 -0.04 6.97 6.34 1xymB1 HIS 553 HE1 -1.81 0.07 -0.11 -0.04 7.75 5.85 1xymB1 ASP 554 H 0.15 0.40 0.29 -0.55 8.40 8.69 1xymB1 ASP 554 HA 0.33 0.15 0.47 -0.75 4.63 4.83 1xymB1 ASP 554 HB2 0.12 0.08 0.09 -0.04 2.71 2.96 1xymB1 ASP 554 HB3 0.18 0.11 0.20 -0.04 2.70 3.15 1xymB1 ASP 555 H 0.12 -0.03 -0.11 -0.55 8.40 7.84 1xymB1 ASP 555 HA 0.09 0.43 0.14 -0.75 4.63 4.54 1xymB1 ASP 555 HB2 0.03 -0.05 0.04 -0.04 2.71 2.69 1xymB1 ASP 555 HB3 0.10 0.01 0.11 -0.04 2.70 2.88 1xymB1 ASP 556 H 0.21 0.15 -0.55 -0.55 8.40 7.67 1xymB1 ASP 556 HA 0.14 0.11 0.55 -0.75 4.63 4.67 1xymB1 ASP 556 HB2 0.32 0.10 0.08 -0.04 2.71 3.17 1xymB1 ASP 556 HB3 0.26 0.04 0.02 -0.04 2.70 2.98 1xymB1 LEU 557 H 0.07 0.38 -0.09 -0.55 8.37 8.19 1xymB1 LEU 557 HA -0.17 0.15 0.82 -0.75 4.35 4.40 1xymB1 LEU 557 HB2 -0.49 -0.05 -0.00 -0.04 1.64 1.06 1xymB1 LEU 557 HB3 -0.20 0.06 0.13 -0.04 1.64 1.59 1xymB1 LEU 557 HG -0.24 -0.02 -0.27 -0.04 1.64 1.06 1xymB1 LEU 557 HD13 -0.66 0.01 0.01 -0.04 0.93 0.26 1xymB1 LEU 557 HD23 -0.81 -0.00 -0.06 -0.04 0.89 -0.02 1xymB1 ILE 558 H -0.03 0.50 0.07 -0.55 8.25 8.23 1xymB1 ILE 558 HA -0.30 0.19 0.81 -0.75 4.18 4.12 1xymB1 ILE 558 HB -0.01 -0.06 0.07 -0.04 1.89 1.85 1xymB1 ILE 558 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.43 1xymB1 ILE 558 HG13 -0.06 0.05 -0.39 -0.04 1.21 0.77 1xymB1 ILE 558 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1xymB1 ILE 558 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 1xymB1 PRO 559 HA 0.04 0.05 0.39 -0.51 4.44 4.40 1xymB1 PRO 559 HB2 0.03 0.07 0.00 -0.04 2.28 2.35 1xymB1 PRO 559 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 1xymB1 PRO 559 HG2 -0.05 -0.05 0.02 -0.04 2.03 1.91 1xymB1 PRO 559 HG3 -0.07 0.04 0.04 -0.04 2.03 2.00 1xymB1 PRO 559 HD2 -0.65 0.07 0.19 -0.04 3.68 3.25 1xymB1 PRO 559 HD3 -0.41 0.23 0.01 -0.04 3.65 3.44 1xymB1 PHE 560 H 0.20 0.09 0.18 -0.55 8.34 8.26 1xymB1 PHE 560 HA 0.03 -0.01 0.45 -0.75 4.62 4.34 1xymB1 PHE 560 HB2 0.05 -0.02 0.18 -0.04 3.15 3.31 1xymB1 PHE 560 HB3 0.06 0.03 0.10 -0.04 3.06 3.22 1xymB1 PHE 560 HD2 0.06 0.02 -0.08 -0.04 7.28 7.24 1xymB1 PHE 560 HE2 -0.02 0.02 -0.00 -0.04 7.38 7.33 1xymB1 PHE 560 HZ -0.31 0.00 -0.00 -0.04 7.32 6.97 1xymB1 GLY 561 H -0.77 0.08 0.19 -0.55 8.43 7.39 1xymB1 GLY 561 HA2 -0.34 0.00 0.31 -0.51 4.01 3.47 1xymB1 GLY 561 HA3 -0.10 0.06 0.39 -0.51 4.01 3.86 1xymB1 SER 562 H -0.09 0.18 -0.14 -0.55 8.46 7.86 1xymB1 SER 562 HA 0.01 0.04 0.46 -0.75 4.49 4.25 1xymB1 SER 562 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.84 1xymB1 SER 562 HB3 0.04 -0.03 -0.02 -0.04 3.93 3.88 1xymB1 SER 563 H 0.02 0.09 0.19 -0.55 8.46 8.21 1xymB1 SER 563 HA -0.01 0.21 0.71 -0.75 4.49 4.65 1xymB1 SER 563 HB2 0.01 -0.02 0.17 -0.04 3.95 4.06 1xymB1 SER 563 HB3 0.01 0.15 0.15 -0.04 3.93 4.20 1xymB1 ASP 564 H 0.00 0.21 0.15 -0.55 8.40 8.22 1xymB1 ASP 564 HA 0.02 0.13 0.34 -0.75 4.63 4.36 1xymB1 ASP 564 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1xymB1 ASP 564 HB3 0.01 0.00 0.09 -0.04 2.70 2.76 1xymB1 THR 565 H 0.01 0.07 -0.19 -0.55 8.28 7.62 1xymB1 THR 565 HA 0.02 0.16 0.43 -0.75 4.39 4.24 1xymB1 THR 565 HB 0.01 0.08 0.04 -0.04 4.32 4.41 1xymB1 THR 565 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1xymB1 GLU 566 H 0.03 0.01 -0.19 -0.55 8.60 7.90 1xymB1 GLU 566 HA 0.01 0.09 0.41 -0.75 4.29 4.05 1xymB1 GLU 566 HB2 0.07 0.08 0.15 -0.04 2.09 2.34 1xymB1 GLU 566 HB3 0.15 0.07 0.04 -0.04 1.99 2.21 1xymB1 GLU 566 HG2 0.04 0.07 0.06 -0.04 2.34 2.47 1xymB1 GLU 566 HG3 0.03 -0.09 0.09 -0.04 2.34 2.33 1xymB1 ARG 567 H 0.06 0.45 -0.31 -0.55 8.46 8.10 1xymB1 ARG 567 HA 0.13 0.05 0.44 -0.75 4.34 4.20 1xymB1 ARG 567 HB2 0.04 0.03 -0.03 -0.04 1.90 1.89 1xymB1 ARG 567 HB3 0.04 0.13 0.12 -0.04 1.80 2.04 1xymB1 ARG 567 HG2 0.04 0.01 -0.23 -0.04 1.67 1.46 1xymB1 ARG 567 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.61 1xymB1 ARG 567 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.10 1xymB1 ARG 567 HD3 0.03 0.00 -0.03 -0.04 3.22 3.17 1xymB1 GLU 568 H 0.04 0.49 -0.09 -0.55 8.60 8.49 1xymB1 GLU 568 HA 0.04 0.03 0.34 -0.75 4.29 3.95 1xymB1 GLU 568 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 1xymB1 GLU 568 HB3 0.02 0.09 0.17 -0.04 1.99 2.23 1xymB1 GLU 568 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 1xymB1 GLU 568 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 1xymB1 SER 569 H 0.01 0.40 -0.36 -0.55 8.46 7.96 1xymB1 SER 569 HA -0.02 0.01 0.50 -0.75 4.49 4.22 1xymB1 SER 569 HB2 -0.03 0.04 0.13 -0.04 3.95 4.05 1xymB1 SER 569 HB3 -0.08 0.19 0.24 -0.04 3.93 4.23 1xymB1 HIS 570 H 0.04 0.55 -0.02 -0.55 8.41 8.43 1xymB1 HIS 570 HA 0.03 -0.03 0.41 -0.75 4.63 4.29 1xymB1 HIS 570 HB2 -0.00 0.05 0.22 -0.04 3.26 3.48 1xymB1 HIS 570 HB3 -0.02 0.12 0.05 -0.04 3.20 3.30 1xymB1 HIS 570 HD2 0.02 -0.04 0.12 -0.04 6.97 7.02 1xymB1 HIS 570 HE1 0.02 -0.08 0.03 -0.04 7.75 7.68 1xymB1 ILE 571 H 0.10 0.58 -0.13 -0.55 8.25 8.25 1xymB1 ILE 571 HA 0.08 0.02 0.44 -0.75 4.18 3.98 1xymB1 ILE 571 HB 0.06 0.07 0.09 -0.04 1.89 2.06 1xymB1 ILE 571 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.40 1xymB1 ILE 571 HG13 0.05 0.06 0.01 -0.04 1.21 1.29 1xymB1 ILE 571 HG23 0.07 -0.00 -0.08 -0.04 0.93 0.87 1xymB1 ILE 571 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 1xymB1 LYS 572 H 0.05 0.45 -0.24 -0.55 8.42 8.13 1xymB1 LYS 572 HA 0.04 0.03 0.43 -0.75 4.32 4.07 1xymB1 LYS 572 HB2 0.02 0.18 0.20 -0.04 1.87 2.23 1xymB1 LYS 572 HB3 0.02 0.13 0.27 -0.04 1.79 2.16 1xymB1 LYS 572 HG2 0.01 -0.04 -0.17 -0.04 1.46 1.23 1xymB1 LYS 572 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1xymB1 LYS 572 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 1xymB1 LYS 572 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1xymB1 LYS 572 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1xymB1 LYS 572 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1xymB1 ARG 573 H 0.04 0.52 0.03 -0.55 8.46 8.50 1xymB1 ARG 573 HA 0.03 0.04 0.40 -0.75 4.34 4.06 1xymB1 ARG 573 HB2 0.10 0.01 -0.07 -0.04 1.90 1.89 1xymB1 ARG 573 HB3 0.04 -0.04 0.11 -0.04 1.80 1.86 1xymB1 ARG 573 HG2 -0.01 0.10 0.14 -0.04 1.67 1.87 1xymB1 ARG 573 HG3 0.02 0.05 0.11 -0.04 1.67 1.81 1xymB1 ARG 573 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 1xymB1 ARG 573 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.08 1xymB1 PHE 574 H 0.21 0.39 -0.39 -0.55 8.34 7.99 1xymB1 PHE 574 HA 0.01 -0.03 0.51 -0.75 4.62 4.36 1xymB1 PHE 574 HB2 0.00 0.03 0.12 -0.04 3.15 3.26 1xymB1 PHE 574 HB3 -0.03 0.15 0.18 -0.04 3.06 3.32 1xymB1 PHE 574 HD2 -0.05 -0.02 -0.07 -0.04 7.28 7.09 1xymB1 PHE 574 HE2 -0.07 0.02 -0.09 -0.04 7.38 7.19 1xymB1 PHE 574 HZ 0.05 0.02 -0.14 -0.04 7.32 7.21 1xymB1 ARG 575 H 0.11 0.55 -0.02 -0.55 8.46 8.55 1xymB1 ARG 575 HA -0.13 0.05 0.39 -0.75 4.34 3.89 1xymB1 ARG 575 HB2 0.05 0.32 0.27 -0.04 1.90 2.50 1xymB1 ARG 575 HB3 0.01 -0.00 0.08 -0.04 1.80 1.84 1xymB1 ARG 575 HG2 -0.01 0.00 0.07 -0.04 1.67 1.69 1xymB1 ARG 575 HG3 0.03 -0.01 0.05 -0.04 1.67 1.70 1xymB1 ARG 575 HD2 0.02 0.05 -0.03 -0.04 3.22 3.23 1xymB1 ARG 575 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 1xymB1 GLN 576 H -0.01 0.38 -0.42 -0.55 8.47 7.88 1xymB1 GLN 576 HE21 -0.00 -0.06 -0.09 -0.04 6.97 6.78 1xymB1 GLN 576 HE22 -0.02 -0.00 -0.59 -0.04 7.69 7.04 1xymB1 GLN 576 HA -0.03 0.04 0.49 -0.75 4.36 4.11 1xymB1 GLN 576 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 1xymB1 GLN 576 HB3 0.00 0.12 0.16 -0.04 2.02 2.26 1xymB1 GLN 576 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.28 1xymB1 GLN 576 HG3 -0.00 -0.04 -0.01 -0.04 2.39 2.29 1xymB1 ALA 577 H -0.05 0.43 -0.06 -0.55 8.40 8.16 1xymB1 ALA 577 HA -0.04 0.03 0.50 -0.75 4.34 4.08 1xymB1 ALA 577 HB3 -0.05 0.01 0.15 -0.04 1.41 1.47 1xymB1 LEU 578 H -0.23 0.52 -0.19 -0.55 8.37 7.93 1xymB1 LEU 578 HA -0.16 -0.01 0.37 -0.75 4.35 3.79 1xymB1 LEU 578 HB2 -0.29 0.06 0.14 -0.04 1.64 1.51 1xymB1 LEU 578 HB3 -0.15 0.09 -0.03 -0.04 1.64 1.51 1xymB1 LEU 578 HG -0.17 0.16 -0.11 -0.04 1.64 1.48 1xymB1 LEU 578 HD13 -0.36 -0.04 -0.11 -0.04 0.93 0.39 1xymB1 LEU 578 HD23 -0.49 -0.01 -0.13 -0.04 0.89 0.21 1xymB1 ASP 579 H -0.09 0.45 -0.12 -0.55 8.40 8.09 1xymB1 ASP 579 HA -0.05 0.07 0.48 -0.75 4.63 4.38 1xymB1 ASP 579 HB2 -0.04 0.07 0.23 -0.04 2.71 2.94 1xymB1 ASP 579 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 1xymB1 ALA 580 H -0.05 0.46 -0.18 -0.55 8.40 8.08 1xymB1 ALA 580 HA -0.03 0.03 0.42 -0.75 4.34 4.01 1xymB1 ALA 580 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.43 1xymB1 THR 581 H -0.05 0.31 -0.39 -0.55 8.28 7.60 1xymB1 THR 581 HA -0.03 0.19 1.00 -0.75 4.39 4.79 1xymB1 THR 581 HB -0.04 -0.02 0.06 -0.04 4.32 4.28 1xymB1 THR 581 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 1xymB1 GLY 582 H -0.05 0.34 -0.03 -0.55 8.43 8.14 1xymB1 GLY 582 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 1xymB1 GLY 582 HA3 -0.03 0.06 0.68 -0.51 4.01 4.21 1xymB1 MET 583 H -0.06 0.05 -0.16 -0.55 8.47 7.74 1xymB1 MET 583 HA -0.09 0.20 0.45 -0.75 4.52 4.32 1xymB1 MET 583 HB2 -0.08 -0.09 0.05 -0.04 2.15 1.98 1xymB1 MET 583 HB3 -0.03 -0.04 -0.04 -0.04 2.03 1.87 1xymB1 MET 583 HG2 -0.03 0.02 -0.10 -0.04 2.63 2.48 1xymB1 MET 583 HG3 -0.02 -0.05 -0.05 -0.04 2.56 2.40 1xymB1 MET 583 HE3 0.08 -0.04 -0.22 -0.04 2.10 1.88 1xymB1 THR 584 H -0.19 0.49 0.44 -0.55 8.28 8.47 1xymB1 THR 584 HA -0.07 0.18 0.76 -0.75 4.39 4.51 1xymB1 THR 584 HB -0.05 -0.00 0.05 -0.04 4.32 4.27 1xymB1 THR 584 HG23 -0.24 0.04 0.03 -0.04 1.22 1.01 1xymB1 VAL 585 H 0.03 0.32 0.05 -0.55 8.24 8.09 1xymB1 VAL 585 HA 0.15 0.34 0.98 -0.75 4.13 4.85 1xymB1 VAL 585 HB 0.16 0.18 0.10 -0.04 2.12 2.52 1xymB1 VAL 585 HG13 0.41 -0.04 -0.06 -0.04 0.97 1.24 1xymB1 VAL 585 HG23 0.22 -0.01 -0.12 -0.04 0.95 0.99 1xymB1 PRO 586 HA 0.05 0.18 0.64 -0.51 4.44 4.80 1xymB1 PRO 586 HB2 0.12 -0.03 -0.05 -0.04 2.28 2.27 1xymB1 PRO 586 HB3 0.09 0.08 0.09 -0.04 2.02 2.24 1xymB1 PRO 586 HG2 0.16 -0.00 -0.11 -0.04 2.03 2.03 1xymB1 PRO 586 HG3 0.12 0.09 -0.13 -0.04 2.03 2.08 1xymB1 PRO 586 HD2 0.13 0.04 0.02 -0.04 3.68 3.83 1xymB1 PRO 586 HD3 0.10 0.25 -0.12 -0.04 3.65 3.84 1xymB1 MET 587 H 0.04 0.25 -0.12 -0.55 8.47 8.10 1xymB1 MET 587 HA -0.10 0.31 0.89 -0.75 4.52 4.87 1xymB1 MET 587 HB2 -0.18 0.12 -0.28 -0.04 2.15 1.77 1xymB1 MET 587 HB3 -0.17 -0.11 -0.14 -0.04 2.03 1.56 1xymB1 MET 587 HG2 -0.33 0.15 -0.08 -0.04 2.63 2.32 1xymB1 MET 587 HG3 -0.76 -0.03 -0.20 -0.04 2.56 1.53 1xymB1 MET 587 HE3 -0.28 -0.02 -0.24 -0.04 2.10 1.52 1xymB1 ALA 588 H -0.28 0.56 0.38 -0.55 8.40 8.51 1xymB1 ALA 588 HA -0.54 -0.00 0.81 -0.75 4.34 3.86 1xymB1 ALA 588 HB3 -0.67 0.03 0.04 -0.04 1.41 0.77 1xymB1 THR 589 H -0.57 0.59 0.43 -0.55 8.28 8.18 1xymB1 THR 589 HA -0.91 0.25 0.71 -0.75 4.39 3.68 1xymB1 THR 589 HB -0.40 0.06 -0.28 -0.04 4.32 3.66 1xymB1 THR 589 HG23 -0.74 -0.03 -0.24 -0.04 1.22 0.17 1xymB1 THR 590 H -0.01 0.32 0.25 -0.55 8.28 8.28 1xymB1 THR 590 HA 0.09 0.04 0.97 -0.75 4.39 4.74 1xymB1 THR 590 HB 0.00 -0.04 -0.09 -0.04 4.32 4.16 1xymB1 THR 590 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1xymB1 ASN 591 H -0.00 0.11 0.17 -0.55 8.53 8.27 1xymB1 ASN 591 HD21 -0.61 0.09 0.01 -0.04 7.03 6.47 1xymB1 ASN 591 HD22 -0.46 0.02 -0.01 -0.04 7.74 7.25 1xymB1 ASN 591 HA -0.44 0.18 0.83 -0.75 4.76 4.59 1xymB1 ASN 591 HB2 -0.31 -0.01 0.11 -0.04 2.88 2.64 1xymB1 ASN 591 HB3 -0.18 0.01 0.26 -0.04 2.79 2.84 1xymB1 LEU 592 H -0.24 0.35 0.06 -0.55 8.37 7.99 1xymB1 LEU 592 HA -1.27 0.20 0.77 -0.75 4.35 3.30 1xymB1 LEU 592 HB2 -0.46 0.04 0.12 -0.04 1.64 1.30 1xymB1 LEU 592 HB3 -0.83 -0.03 0.16 -0.04 1.64 0.90 1xymB1 LEU 592 HG -0.31 -0.03 -0.29 -0.04 1.64 0.96 1xymB1 LEU 592 HD13 -0.55 0.00 -0.02 -0.04 0.93 0.32 1xymB1 LEU 592 HD23 -0.52 0.05 -0.02 -0.04 0.89 0.37 1xymB1 PHE 593 H -0.71 -0.09 -0.23 -0.55 8.34 6.76 1xymB1 PHE 593 HA -0.09 0.29 0.76 -0.75 4.62 4.82 1xymB1 PHE 593 HB2 -0.15 0.12 -0.05 -0.04 3.15 3.03 1xymB1 PHE 593 HB3 -0.38 -0.04 -0.21 -0.04 3.06 2.39 1xymB1 PHE 593 HD2 -0.09 0.03 -0.15 -0.04 7.28 7.03 1xymB1 PHE 593 HE2 0.02 0.07 -0.00 -0.04 7.38 7.42 1xymB1 PHE 593 HZ -0.60 0.01 -0.04 -0.04 7.32 6.66 1xymB1 THR 594 H -0.39 -0.12 0.01 -0.55 8.28 7.23 1xymB1 THR 594 HA 0.09 0.25 0.40 -0.75 4.39 4.38 1xymB1 THR 594 HB -0.16 -0.08 0.06 -0.04 4.32 4.11 1xymB1 THR 594 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.06 1xymB1 HIS 595 H 0.13 -0.05 -0.08 -0.55 8.41 7.85 1xymB1 HIS 595 HA -0.21 0.18 0.44 -0.75 4.63 4.28 1xymB1 HIS 595 HB2 -0.44 0.00 0.09 -0.04 3.26 2.87 1xymB1 HIS 595 HB3 -0.33 -0.09 -0.04 -0.04 3.20 2.71 1xymB1 HIS 595 HD2 -1.06 0.01 0.01 -0.04 6.97 5.88 1xymB1 HIS 595 HE1 -0.14 0.04 0.00 -0.04 7.75 7.61 1xymB1 PRO 596 HA -0.09 0.15 0.35 -0.51 4.44 4.34 1xymB1 PRO 596 HB2 -0.19 -0.01 0.05 -0.04 2.28 2.09 1xymB1 PRO 596 HB3 -0.12 0.06 0.08 -0.04 2.02 2.00 1xymB1 PRO 596 HG2 -0.30 0.04 0.08 -0.04 2.03 1.82 1xymB1 PRO 596 HG3 -0.19 0.11 0.09 -0.04 2.03 1.99 1xymB1 PRO 596 HD2 -1.26 0.05 0.22 -0.04 3.68 2.65 1xymB1 PRO 596 HD3 -0.39 0.29 0.24 -0.04 3.65 3.74 1xymB1 VAL 597 H 0.19 0.08 -0.37 -0.55 8.24 7.59 1xymB1 VAL 597 HA -0.09 0.06 0.28 -0.75 4.13 3.62 1xymB1 VAL 597 HB -0.12 -0.01 0.05 -0.04 2.12 2.00 1xymB1 VAL 597 HG13 -0.90 0.00 -0.15 -0.04 0.97 -0.12 1xymB1 VAL 597 HG23 -0.24 0.01 0.02 -0.04 0.95 0.70 1xymB1 PHE 598 H -0.08 0.45 -0.56 -0.55 8.34 7.59 1xymB1 PHE 598 HA 0.01 0.29 0.58 -0.75 4.62 4.75 1xymB1 PHE 598 HB2 -0.02 0.08 -0.30 -0.04 3.15 2.87 1xymB1 PHE 598 HB3 -0.04 0.08 -0.11 -0.04 3.06 2.96 1xymB1 PHE 598 HD2 -0.01 0.04 -0.15 -0.04 7.28 7.12 1xymB1 PHE 598 HE2 0.08 0.01 -0.02 -0.04 7.38 7.41 1xymB1 PHE 598 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1xymB1 LYS 599 H 0.02 0.50 -0.42 -0.55 8.42 7.97 1xymB1 LYS 599 HA 0.03 0.08 0.31 -0.75 4.32 3.99 1xymB1 LYS 599 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 1xymB1 LYS 599 HB3 -0.01 0.04 0.12 -0.04 1.79 1.89 1xymB1 LYS 599 HG2 -0.01 0.09 0.05 -0.04 1.46 1.54 1xymB1 LYS 599 HG3 -0.01 -0.05 -0.15 -0.04 1.46 1.22 1xymB1 LYS 599 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1xymB1 LYS 599 HD3 -0.03 0.02 0.02 -0.04 1.68 1.64 1xymB1 LYS 599 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1xymB1 LYS 599 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1xymB1 ASP 600 H 0.03 0.15 -0.28 -0.55 8.40 7.75 1xymB1 ASP 600 HA -0.00 0.28 1.02 -0.75 4.63 5.18 1xymB1 ASP 600 HB2 0.00 -0.01 0.06 -0.04 2.71 2.73 1xymB1 ASP 600 HB3 0.02 -0.09 0.12 -0.04 2.70 2.70 1xymB1 GLY 601 H 0.05 0.50 -0.34 -0.55 8.43 8.09 1xymB1 GLY 601 HA2 -0.05 -0.06 0.05 -0.51 4.01 3.43 1xymB1 GLY 601 HA3 -0.01 0.14 0.67 -0.51 4.01 4.30 1xymB1 GLY 602 H -0.10 0.03 -0.03 -0.55 8.43 7.78 1xymB1 GLY 602 HA2 0.16 0.24 0.80 -0.51 4.01 4.71 1xymB1 GLY 602 HA3 -0.25 0.02 0.36 -0.51 4.01 3.63 1xymB1 PHE 603 H -0.25 0.12 0.12 -0.55 8.34 7.77 1xymB1 PHE 603 HA -0.06 0.16 0.36 -0.75 4.62 4.32 1xymB1 PHE 603 HB2 -0.11 -0.04 0.01 -0.04 3.15 2.97 1xymB1 PHE 603 HB3 -0.13 0.12 0.04 -0.04 3.06 3.06 1xymB1 PHE 603 HD2 -0.26 0.01 -0.08 -0.04 7.28 6.91 1xymB1 PHE 603 HE2 -0.40 0.06 -0.16 -0.04 7.38 6.83 1xymB1 PHE 603 HZ -0.15 0.04 -0.07 -0.04 7.32 7.10 1xymB1 THR 604 H 0.05 -0.13 -0.44 -0.55 8.28 7.21 1xymB1 THR 604 HA 0.05 0.30 0.82 -0.75 4.39 4.81 1xymB1 THR 604 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1xymB1 THR 604 HG23 0.05 -0.00 -0.24 -0.04 1.22 0.99 1xymB1 ALA 605 H 0.07 0.21 -0.47 -0.55 8.40 7.66 1xymB1 ALA 605 HA 0.03 0.37 0.36 -0.75 4.34 4.35 1xymB1 ALA 605 HB3 0.08 0.02 -0.19 -0.04 1.41 1.27 1xymB1 ASN 606 H 0.02 0.16 0.16 -0.55 8.53 8.33 1xymB1 ASN 606 HD21 0.00 0.40 0.21 -0.04 7.03 7.61 1xymB1 ASN 606 HD22 0.00 -0.10 0.10 -0.04 7.74 7.71 1xymB1 ASN 606 HA 0.02 0.12 0.42 -0.75 4.76 4.56 1xymB1 ASN 606 HB2 0.01 -0.06 0.16 -0.04 2.88 2.95 1xymB1 ASN 606 HB3 0.01 -0.03 0.04 -0.04 2.79 2.77 1xymB1 ASP 607 H 0.02 0.05 -0.23 -0.55 8.40 7.69 1xymB1 ASP 607 HA 0.01 0.07 0.52 -0.75 4.63 4.48 1xymB1 ASP 607 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 1xymB1 ASP 607 HB3 0.01 -0.12 0.02 -0.04 2.70 2.57 1xymB1 ARG 608 H 0.01 0.23 0.20 -0.55 8.46 8.36 1xymB1 ARG 608 HA 0.03 0.18 0.40 -0.75 4.34 4.20 1xymB1 ARG 608 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 1xymB1 ARG 608 HB3 0.01 -0.05 0.12 -0.04 1.80 1.84 1xymB1 ARG 608 HG2 0.02 -0.04 -0.12 -0.04 1.67 1.48 1xymB1 ARG 608 HG3 0.01 0.05 0.06 -0.04 1.67 1.75 1xymB1 ARG 608 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1xymB1 ARG 608 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1xymB1 ASP 609 H 0.02 0.09 -0.18 -0.55 8.40 7.78 1xymB1 ASP 609 HA 0.03 0.11 0.21 -0.75 4.63 4.23 1xymB1 ASP 609 HB2 0.00 0.04 0.03 -0.04 2.71 2.74 1xymB1 ASP 609 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 1xymB1 VAL 610 H 0.04 0.10 -0.26 -0.55 8.24 7.57 1xymB1 VAL 610 HA 0.12 0.00 0.39 -0.75 4.13 3.89 1xymB1 VAL 610 HB 0.07 0.12 0.06 -0.04 2.12 2.33 1xymB1 VAL 610 HG13 0.15 0.03 -0.04 -0.04 0.97 1.07 1xymB1 VAL 610 HG23 -0.03 -0.01 0.05 -0.04 0.95 0.91 1xymB1 ARG 611 H 0.08 0.38 -0.29 -0.55 8.46 8.08 1xymB1 ARG 611 HA 0.16 0.16 0.22 -0.75 4.34 4.12 1xymB1 ARG 611 HB2 0.05 0.07 0.08 -0.04 1.90 2.06 1xymB1 ARG 611 HB3 0.06 -0.02 0.02 -0.04 1.80 1.82 1xymB1 ARG 611 HG2 0.09 -0.05 -0.10 -0.04 1.67 1.57 1xymB1 ARG 611 HG3 0.06 0.17 -0.10 -0.04 1.67 1.75 1xymB1 ARG 611 HD2 0.05 0.20 -0.08 -0.04 3.22 3.35 1xymB1 ARG 611 HD3 0.04 0.16 -0.23 -0.04 3.22 3.15 1xymB1 ARG 612 H 0.08 0.39 -0.28 -0.55 8.46 8.10 1xymB1 ARG 612 HA 0.03 0.05 0.47 -0.75 4.34 4.13 1xymB1 ARG 612 HB2 0.06 0.12 0.17 -0.04 1.90 2.21 1xymB1 ARG 612 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 1xymB1 ARG 612 HG2 0.01 -0.00 0.02 -0.04 1.67 1.65 1xymB1 ARG 612 HG3 0.02 0.07 0.01 -0.04 1.67 1.73 1xymB1 ARG 612 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 1xymB1 ARG 612 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.09 1xymB1 TYR 613 H 0.21 0.54 -0.05 -0.55 8.29 8.44 1xymB1 TYR 613 HA 0.04 0.00 0.44 -0.75 4.56 4.29 1xymB1 TYR 613 HB2 0.02 0.02 0.11 -0.04 3.06 3.17 1xymB1 TYR 613 HB3 0.06 0.14 0.22 -0.04 2.98 3.36 1xymB1 TYR 613 HD2 0.02 0.04 -0.02 -0.04 7.15 7.15 1xymB1 TYR 613 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.69 1xymB1 ALA 614 H 0.25 0.72 -0.10 -0.55 8.40 8.73 1xymB1 ALA 614 HA 0.06 -0.06 0.37 -0.75 4.34 3.96 1xymB1 ALA 614 HB3 0.21 0.07 -0.00 -0.04 1.41 1.64 1xymB1 LEU 615 H 0.08 0.49 -0.30 -0.55 8.37 8.09 1xymB1 LEU 615 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 1xymB1 LEU 615 HB2 -0.03 0.18 0.21 -0.04 1.64 1.95 1xymB1 LEU 615 HB3 -0.10 -0.03 -0.02 -0.04 1.64 1.45 1xymB1 LEU 615 HG -0.17 0.05 0.06 -0.04 1.64 1.54 1xymB1 LEU 615 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.75 1xymB1 LEU 615 HD23 -0.36 -0.02 0.04 -0.04 0.89 0.51 1xymB1 ARG 616 H -0.04 0.54 -0.04 -0.55 8.46 8.37 1xymB1 ARG 616 HA -0.09 0.05 0.52 -0.75 4.34 4.07 1xymB1 ARG 616 HB2 -0.05 0.05 0.17 -0.04 1.90 2.03 1xymB1 ARG 616 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.69 1xymB1 ARG 616 HG2 -0.01 0.15 0.06 -0.04 1.67 1.83 1xymB1 ARG 616 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.59 1xymB1 ARG 616 HD2 -0.07 0.00 -0.00 -0.04 3.22 3.11 1xymB1 ARG 616 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1xymB1 LYS 617 H -0.20 0.70 -0.03 -0.55 8.42 8.33 1xymB1 LYS 617 HA -0.10 0.01 0.49 -0.75 4.32 3.96 1xymB1 LYS 617 HB2 -0.51 0.06 0.11 -0.04 1.87 1.49 1xymB1 LYS 617 HB3 -0.16 0.10 0.13 -0.04 1.79 1.83 1xymB1 LYS 617 HG2 -0.01 -0.07 -0.06 -0.04 1.46 1.28 1xymB1 LYS 617 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 1xymB1 LYS 617 HD2 0.07 0.01 -0.00 -0.04 1.69 1.73 1xymB1 LYS 617 HD3 0.09 0.04 0.02 -0.04 1.68 1.78 1xymB1 LYS 617 HE2 0.28 -0.01 0.05 -0.04 2.99 3.26 1xymB1 LYS 617 HE3 0.55 -0.04 0.06 -0.04 2.99 3.52 1xymB1 THR 618 H -0.02 0.48 -0.25 -0.55 8.28 7.94 1xymB1 THR 618 HA 0.08 -0.05 0.42 -0.75 4.39 4.08 1xymB1 THR 618 HB 0.06 0.16 0.14 -0.04 4.32 4.64 1xymB1 THR 618 HG23 0.19 -0.01 -0.11 -0.04 1.22 1.24 1xymB1 ILE 619 H -0.08 0.54 -0.09 -0.55 8.25 8.07 1xymB1 ILE 619 HA -0.11 0.04 0.43 -0.75 4.18 3.78 1xymB1 ILE 619 HB -0.20 0.06 0.20 -0.04 1.89 1.91 1xymB1 ILE 619 HG12 -0.41 -0.01 0.04 -0.04 1.49 1.07 1xymB1 ILE 619 HG13 -0.17 0.05 0.08 -0.04 1.21 1.13 1xymB1 ILE 619 HG23 -0.55 -0.00 -0.09 -0.04 0.93 0.24 1xymB1 ILE 619 HD13 -0.33 -0.01 -0.05 -0.04 0.88 0.44 1xymB1 ARG 620 H -0.05 0.50 -0.23 -0.55 8.46 8.13 1xymB1 ARG 620 HA 0.02 0.04 0.38 -0.75 4.34 4.03 1xymB1 ARG 620 HB2 -0.02 0.12 0.15 -0.04 1.90 2.11 1xymB1 ARG 620 HB3 0.00 0.06 0.16 -0.04 1.80 1.98 1xymB1 ARG 620 HG2 0.04 -0.03 -0.07 -0.04 1.67 1.57 1xymB1 ARG 620 HG3 0.02 -0.00 0.05 -0.04 1.67 1.70 1xymB1 ARG 620 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 1xymB1 ARG 620 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.14 1xymB1 ASN 621 H 0.04 0.39 -0.22 -0.55 8.53 8.19 1xymB1 ASN 621 HD21 0.08 -0.02 0.01 -0.04 7.03 7.06 1xymB1 ASN 621 HD22 0.22 0.03 -0.16 -0.04 7.74 7.80 1xymB1 ASN 621 HA 0.15 0.02 0.41 -0.75 4.76 4.59 1xymB1 ASN 621 HB2 0.14 0.01 0.16 -0.04 2.88 3.15 1xymB1 ASN 621 HB3 0.25 0.10 0.01 -0.04 2.79 3.11 1xymB1 ILE 622 H -0.05 0.42 -0.30 -0.55 8.25 7.77 1xymB1 ILE 622 HA -0.20 0.03 0.48 -0.75 4.18 3.73 1xymB1 ILE 622 HB -0.00 0.10 0.17 -0.04 1.89 2.11 1xymB1 ILE 622 HG12 -0.98 0.00 -0.06 -0.04 1.49 0.41 1xymB1 ILE 622 HG13 -0.99 0.01 -0.05 -0.04 1.21 0.14 1xymB1 ILE 622 HG23 0.17 0.01 -0.17 -0.04 0.93 0.89 1xymB1 ILE 622 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 1xymB1 ASP 623 H 0.11 0.48 -0.14 -0.55 8.40 8.30 1xymB1 ASP 623 HA 0.09 0.06 0.37 -0.75 4.63 4.40 1xymB1 ASP 623 HB2 0.11 0.11 0.15 -0.04 2.71 3.04 1xymB1 ASP 623 HB3 0.13 -0.03 -0.00 -0.04 2.70 2.76 1xymB1 LEU 624 H 0.10 0.34 -0.20 -0.55 8.37 8.06 1xymB1 LEU 624 HA 0.09 0.04 0.40 -0.75 4.35 4.13 1xymB1 LEU 624 HB2 0.11 -0.02 0.08 -0.04 1.64 1.77 1xymB1 LEU 624 HB3 0.20 0.05 0.15 -0.04 1.64 2.00 1xymB1 LEU 624 HG 0.26 0.04 -0.21 -0.04 1.64 1.69 1xymB1 LEU 624 HD13 0.08 -0.01 0.01 -0.04 0.93 0.98 1xymB1 LEU 624 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.89 1xymB1 ALA 625 H 0.17 0.56 -0.13 -0.55 8.40 8.46 1xymB1 ALA 625 HA 0.28 -0.02 0.34 -0.75 4.34 4.19 1xymB1 ALA 625 HB3 0.16 0.03 0.03 -0.04 1.41 1.58 1xymB1 VAL 626 H -0.07 0.50 -0.20 -0.55 8.24 7.93 1xymB1 VAL 626 HA -0.12 0.18 0.48 -0.75 4.13 3.91 1xymB1 VAL 626 HB -0.44 0.07 0.14 -0.04 2.12 1.84 1xymB1 VAL 626 HG13 -0.50 -0.00 -0.09 -0.04 0.97 0.34 1xymB1 VAL 626 HG23 -0.56 0.03 -0.03 -0.04 0.95 0.35 1xymB1 GLU 627 H -0.04 0.39 -0.16 -0.55 8.60 8.25 1xymB1 GLU 627 HA -0.02 0.03 0.36 -0.75 4.29 3.90 1xymB1 GLU 627 HB2 0.05 0.14 0.20 -0.04 2.09 2.44 1xymB1 GLU 627 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 1xymB1 GLU 627 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1xymB1 GLU 627 HG3 -0.01 0.21 0.13 -0.04 2.34 2.63 1xymB1 LEU 628 H 0.08 0.40 -0.19 -0.55 8.37 8.12 1xymB1 LEU 628 HA 0.06 0.05 0.60 -0.75 4.35 4.30 1xymB1 LEU 628 HB2 0.21 0.07 0.10 -0.04 1.64 1.99 1xymB1 LEU 628 HB3 0.20 -0.02 0.06 -0.04 1.64 1.84 1xymB1 LEU 628 HG 0.12 -0.01 0.03 -0.04 1.64 1.74 1xymB1 LEU 628 HD13 0.09 0.02 -0.07 -0.04 0.93 0.93 1xymB1 LEU 628 HD23 0.21 -0.03 -0.06 -0.04 0.89 0.97 1xymB1 GLY 629 H 0.02 0.33 -0.52 -0.55 8.43 7.72 1xymB1 GLY 629 HA2 -0.01 0.05 0.29 -0.51 4.01 3.84 1xymB1 GLY 629 HA3 0.01 0.01 0.50 -0.51 4.01 4.02 1xymB1 ALA 630 H 0.05 0.44 0.02 -0.55 8.40 8.35 1xymB1 ALA 630 HA 0.03 0.25 0.47 -0.75 4.34 4.33 1xymB1 ALA 630 HB3 0.03 -0.07 -0.20 -0.04 1.41 1.13 1xymB1 LYS 631 H -0.00 0.37 0.32 -0.55 8.42 8.55 1xymB1 LYS 631 HA -0.05 0.35 1.22 -0.75 4.32 5.09 1xymB1 LYS 631 HB2 -0.03 0.01 0.18 -0.04 1.87 1.99 1xymB1 LYS 631 HB3 -0.06 -0.06 0.16 -0.04 1.79 1.78 1xymB1 LYS 631 HG2 -0.05 -0.08 0.03 -0.04 1.46 1.32 1xymB1 LYS 631 HG3 -0.05 0.20 0.09 -0.04 1.46 1.66 1xymB1 LYS 631 HD2 -0.02 0.06 -0.66 -0.04 1.69 1.02 1xymB1 LYS 631 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 1xymB1 LYS 631 HE2 -0.03 -0.10 0.00 -0.04 2.99 2.83 1xymB1 LYS 631 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1xymB1 THR 632 H -0.03 0.26 0.15 -0.55 8.28 8.11 1xymB1 THR 632 HA -0.04 0.24 0.95 -0.75 4.39 4.79 1xymB1 THR 632 HB -0.07 -0.06 0.05 -0.04 4.32 4.20 1xymB1 THR 632 HG23 0.02 -0.03 -0.35 -0.04 1.22 0.82 1xymB1 TYR 633 H 0.03 0.73 0.30 -0.55 8.29 8.80 1xymB1 TYR 633 HA -0.07 0.21 1.03 -0.75 4.56 4.98 1xymB1 TYR 633 HB2 -0.17 0.04 -0.12 -0.04 3.06 2.76 1xymB1 TYR 633 HB3 -0.13 -0.03 0.05 -0.04 2.98 2.83 1xymB1 TYR 633 HD2 0.14 -0.00 -0.18 -0.04 7.15 7.06 1xymB1 TYR 633 HE2 0.05 -0.04 -0.19 -0.04 6.85 6.63 1xymB1 VAL 634 H -0.43 0.55 0.29 -0.55 8.24 8.09 1xymB1 VAL 634 HA 0.10 0.29 0.91 -0.75 4.13 4.67 1xymB1 VAL 634 HB -0.21 -0.06 -0.03 -0.04 2.12 1.78 1xymB1 VAL 634 HG13 0.04 -0.03 -0.28 -0.04 0.97 0.66 1xymB1 VAL 634 HG23 -0.16 0.01 -0.22 -0.04 0.95 0.54 1xymB1 ALA 635 H 0.22 0.78 0.34 -0.55 8.40 9.20 1xymB1 ALA 635 HA 0.18 0.05 0.80 -0.75 4.34 4.61 1xymB1 ALA 635 HB3 0.44 0.01 0.02 -0.04 1.41 1.85 1xymB1 TRP 636 H 0.21 0.18 0.05 -0.55 7.97 7.86 1xymB1 TRP 636 HE1 -0.10 0.09 -0.21 -0.04 10.20 9.94 1xymB1 TRP 636 HA 0.03 0.35 0.87 -0.75 4.62 5.11 1xymB1 TRP 636 HB2 0.00 0.06 0.01 -0.04 3.23 3.26 1xymB1 TRP 636 HB3 -0.02 -0.09 0.16 -0.04 3.23 3.24 1xymB1 TRP 636 HD1 0.03 0.44 -0.07 -0.04 7.22 7.57 1xymB1 TRP 636 HE3 -0.44 -0.06 0.00 -0.04 7.59 7.05 1xymB1 TRP 636 HZ2 -0.19 0.26 -0.00 -0.04 7.44 7.46 1xymB1 TRP 636 HZ3 -1.88 -0.05 -0.05 -0.04 7.13 5.12 1xymB1 TRP 636 HH2 -0.40 0.06 -0.03 -0.04 7.19 6.78 1xymB1 GLY 637 H -0.11 0.36 -0.05 -0.55 8.43 8.09 1xymB1 GLY 637 HA2 -0.42 0.01 0.52 -0.51 4.01 3.61 1xymB1 GLY 637 HA3 -0.26 0.06 0.34 -0.51 4.01 3.64 1xymB1 GLY 638 H -1.39 0.44 -0.10 -0.55 8.43 6.84 1xymB1 GLY 638 HA2 -0.98 0.17 0.07 -0.51 4.01 2.76 1xymB1 GLY 638 HA3 -1.99 0.04 0.20 -0.51 4.01 1.75 1xymB1 ARG 639 H -0.42 0.02 -0.29 -0.55 8.46 7.22 1xymB1 ARG 639 HA -0.15 0.19 0.62 -0.75 4.34 4.24 1xymB1 ARG 639 HB2 -0.12 -0.12 0.03 -0.04 1.90 1.65 1xymB1 ARG 639 HB3 -0.05 0.04 0.05 -0.04 1.80 1.81 1xymB1 ARG 639 HG2 -0.11 -0.18 -0.12 -0.04 1.67 1.22 1xymB1 ARG 639 HG3 0.03 0.08 0.07 -0.04 1.67 1.81 1xymB1 ARG 639 HD2 0.01 0.07 -0.03 -0.04 3.22 3.22 1xymB1 ARG 639 HD3 -0.05 -0.03 -0.11 -0.04 3.22 2.99 1xymB1 GLU 640 H -0.25 0.39 -0.41 -0.55 8.60 7.79 1xymB1 GLU 640 HA -0.09 0.08 0.49 -0.75 4.29 4.02 1xymB1 GLU 640 HB2 -0.14 0.15 0.19 -0.04 2.09 2.25 1xymB1 GLU 640 HB3 -0.08 0.00 0.01 -0.04 1.99 1.89 1xymB1 GLU 640 HG2 -0.25 -0.01 0.04 -0.04 2.34 2.08 1xymB1 GLU 640 HG3 -0.12 0.05 0.01 -0.04 2.34 2.23 1xymB1 GLY 641 H -0.05 0.38 0.13 -0.55 8.43 8.34 1xymB1 GLY 641 HA2 -0.05 -0.05 0.29 -0.51 4.01 3.69 1xymB1 GLY 641 HA3 -0.06 0.29 0.57 -0.51 4.01 4.30 1xymB1 ALA 642 H -0.03 0.47 0.21 -0.55 8.40 8.49 1xymB1 ALA 642 HA -0.02 0.12 0.65 -0.75 4.34 4.33 1xymB1 ALA 642 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.29 1xymB1 GLU 643 H -0.01 0.17 0.23 -0.55 8.60 8.44 1xymB1 GLU 643 HA -0.01 0.18 0.99 -0.75 4.29 4.69 1xymB1 GLU 643 HB2 -0.01 0.00 0.11 -0.04 2.09 2.16 1xymB1 GLU 643 HB3 -0.00 0.05 0.17 -0.04 1.99 2.16 1xymB1 GLU 643 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 1xymB1 GLU 643 HG3 -0.01 0.02 0.11 -0.04 2.34 2.42 1xymB1 SER 644 H -0.01 0.08 0.14 -0.55 8.46 8.13 1xymB1 SER 644 HA -0.00 0.23 0.83 -0.75 4.49 4.80 1xymB1 SER 644 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.97 1xymB1 SER 644 HB3 -0.00 0.14 -0.22 -0.04 3.93 3.81 1xymB1 GLY 645 H -0.00 0.20 0.15 -0.55 8.43 8.23 1xymB1 GLY 645 HA2 -0.00 0.13 0.20 -0.51 4.01 3.82 1xymB1 GLY 645 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 1xymB1 ALA 646 H -0.00 0.08 -0.05 -0.55 8.40 7.88 1xymB1 ALA 646 HA 0.00 0.21 0.58 -0.75 4.34 4.38 1xymB1 ALA 646 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1xymB1 ALA 647 H -0.00 0.10 -0.44 -0.55 8.40 7.51 1xymB1 ALA 647 HA -0.00 0.10 0.42 -0.75 4.34 4.10 1xymB1 ALA 647 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1xymB1 LYS 648 H -0.00 0.26 -0.42 -0.55 8.42 7.70 1xymB1 LYS 648 HA 0.00 0.14 0.79 -0.75 4.32 4.50 1xymB1 LYS 648 HB2 -0.01 0.08 -0.25 -0.04 1.87 1.64 1xymB1 LYS 648 HB3 -0.01 -0.05 -0.04 -0.04 1.79 1.66 1xymB1 LYS 648 HG2 -0.01 0.02 -0.11 -0.04 1.46 1.31 1xymB1 LYS 648 HG3 -0.00 -0.11 -0.31 -0.04 1.46 0.99 1xymB1 LYS 648 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1xymB1 LYS 648 HD3 0.00 -0.05 0.10 -0.04 1.68 1.69 1xymB1 LYS 648 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1xymB1 LYS 648 HE3 -0.01 0.13 0.12 -0.04 2.99 3.19 1xymB1 ASP 649 H 0.01 0.22 0.07 -0.55 8.40 8.15 1xymB1 ASP 649 HA 0.01 0.16 0.73 -0.75 4.63 4.78 1xymB1 ASP 649 HB2 0.01 0.13 0.12 -0.04 2.71 2.92 1xymB1 ASP 649 HB3 0.01 -0.03 0.24 -0.04 2.70 2.87 1xymB1 VAL 650 H 0.01 0.31 0.12 -0.55 8.24 8.14 1xymB1 VAL 650 HA 0.01 0.07 0.19 -0.75 4.13 3.64 1xymB1 VAL 650 HB 0.01 0.01 0.10 -0.04 2.12 2.21 1xymB1 VAL 650 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1xymB1 VAL 650 HG23 -0.00 0.06 -0.05 -0.04 0.95 0.92 1xymB1 ARG 651 H 0.02 0.11 -0.14 -0.55 8.46 7.90 1xymB1 ARG 651 HA 0.04 0.15 0.51 -0.75 4.34 4.28 1xymB1 ARG 651 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 1xymB1 ARG 651 HB3 0.02 0.08 0.00 -0.04 1.80 1.86 1xymB1 ARG 651 HG2 0.03 0.07 0.02 -0.04 1.67 1.75 1xymB1 ARG 651 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 1xymB1 ARG 651 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1xymB1 ARG 651 HD3 0.02 -0.02 0.02 -0.04 3.22 3.19 1xymB1 VAL 652 H 0.02 0.11 -0.23 -0.55 8.24 7.59 1xymB1 VAL 652 HA 0.02 0.11 0.44 -0.75 4.13 3.95 1xymB1 VAL 652 HB 0.02 0.08 0.13 -0.04 2.12 2.31 1xymB1 VAL 652 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 1xymB1 VAL 652 HG23 0.01 -0.01 0.02 -0.04 0.95 0.94 1xymB1 ALA 653 H 0.02 0.46 -0.10 -0.55 8.40 8.23 1xymB1 ALA 653 HA 0.03 0.08 0.32 -0.75 4.34 4.01 1xymB1 ALA 653 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1xymB1 LEU 654 H 0.04 0.50 -0.27 -0.55 8.37 8.10 1xymB1 LEU 654 HA 0.10 -0.01 0.37 -0.75 4.35 4.05 1xymB1 LEU 654 HB2 0.09 0.12 0.13 -0.04 1.64 1.93 1xymB1 LEU 654 HB3 0.19 0.00 0.02 -0.04 1.64 1.81 1xymB1 LEU 654 HG 0.04 0.16 0.07 -0.04 1.64 1.87 1xymB1 LEU 654 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.94 1xymB1 LEU 654 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.78 1xymB1 ASP 655 H 0.06 0.37 -0.26 -0.55 8.40 8.02 1xymB1 ASP 655 HA 0.06 0.05 0.54 -0.75 4.63 4.53 1xymB1 ASP 655 HB2 0.03 0.22 0.25 -0.04 2.71 3.17 1xymB1 ASP 655 HB3 0.02 -0.04 0.04 -0.04 2.70 2.68 1xymB1 ARG 656 H 0.05 0.53 -0.07 -0.55 8.46 8.42 1xymB1 ARG 656 HA 0.01 0.00 0.42 -0.75 4.34 4.03 1xymB1 ARG 656 HB2 0.04 0.07 0.17 -0.04 1.90 2.15 1xymB1 ARG 656 HB3 0.03 0.16 0.13 -0.04 1.80 2.08 1xymB1 ARG 656 HG2 0.02 0.05 0.04 -0.04 1.67 1.75 1xymB1 ARG 656 HG3 0.02 0.02 -0.01 -0.04 1.67 1.66 1xymB1 ARG 656 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1xymB1 ARG 656 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 1xymB1 MET 657 H 0.10 0.46 -0.26 -0.55 8.47 8.22 1xymB1 MET 657 HA 0.11 -0.02 0.38 -0.75 4.52 4.24 1xymB1 MET 657 HB2 0.07 0.03 0.01 -0.04 2.15 2.22 1xymB1 MET 657 HB3 0.20 0.11 0.10 -0.04 2.03 2.40 1xymB1 MET 657 HG2 -0.37 0.02 -0.10 -0.04 2.63 2.13 1xymB1 MET 657 HG3 0.52 -0.02 -0.13 -0.04 2.56 2.89 1xymB1 MET 657 HE3 -0.09 0.01 -0.11 -0.04 2.10 1.87 1xymB1 LYS 658 H 0.26 0.60 -0.12 -0.55 8.42 8.62 1xymB1 LYS 658 HA 0.22 -0.01 0.35 -0.75 4.32 4.14 1xymB1 LYS 658 HB2 -0.04 0.02 0.08 -0.04 1.87 1.88 1xymB1 LYS 658 HB3 0.07 0.12 0.22 -0.04 1.79 2.16 1xymB1 LYS 658 HG2 -0.03 -0.03 -0.23 -0.04 1.46 1.12 1xymB1 LYS 658 HG3 -0.14 -0.09 0.01 -0.04 1.46 1.20 1xymB1 LYS 658 HD2 -0.13 0.11 -0.02 -0.04 1.69 1.61 1xymB1 LYS 658 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.57 1xymB1 LYS 658 HE2 -0.05 0.01 0.03 -0.04 2.99 2.93 1xymB1 LYS 658 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.83 1xymB1 GLU 659 H 0.03 0.54 -0.27 -0.55 8.60 8.35 1xymB1 GLU 659 HA -0.03 -0.01 0.33 -0.75 4.29 3.82 1xymB1 GLU 659 HB2 -0.01 0.09 0.13 -0.04 2.09 2.25 1xymB1 GLU 659 HB3 -0.05 0.14 0.18 -0.04 1.99 2.22 1xymB1 GLU 659 HG2 -0.06 -0.04 -0.11 -0.04 2.34 2.08 1xymB1 GLU 659 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 1xymB1 ALA 660 H -0.14 0.53 -0.22 -0.55 8.40 8.02 1xymB1 ALA 660 HA -0.35 -0.01 0.27 -0.75 4.34 3.50 1xymB1 ALA 660 HB3 -0.98 0.03 0.14 -0.04 1.41 0.56 1xymB1 PHE 661 H -0.16 0.57 -0.10 -0.55 8.34 8.10 1xymB1 PHE 661 HA -0.20 0.00 0.38 -0.75 4.62 4.05 1xymB1 PHE 661 HB2 -0.11 0.11 0.12 -0.04 3.15 3.23 1xymB1 PHE 661 HB3 -0.40 0.01 -0.03 -0.04 3.06 2.60 1xymB1 PHE 661 HD2 0.12 0.07 -0.08 -0.04 7.28 7.35 1xymB1 PHE 661 HE2 0.18 -0.03 -0.08 -0.04 7.38 7.41 1xymB1 PHE 661 HZ 0.23 -0.07 -0.07 -0.04 7.32 7.38 1xymB1 ASP 662 H -0.01 0.68 -0.07 -0.55 8.40 8.46 1xymB1 ASP 662 HA 0.06 -0.00 0.56 -0.75 4.63 4.50 1xymB1 ASP 662 HB2 -0.03 0.21 0.19 -0.04 2.71 3.05 1xymB1 ASP 662 HB3 -0.00 -0.05 0.06 -0.04 2.70 2.67 1xymB1 LEU 663 H -0.08 0.53 -0.17 -0.55 8.37 8.11 1xymB1 LEU 663 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 1xymB1 LEU 663 HB2 -0.12 0.25 0.21 -0.04 1.64 1.95 1xymB1 LEU 663 HB3 -0.13 0.02 0.06 -0.04 1.64 1.55 1xymB1 LEU 663 HG -0.09 -0.03 -0.01 -0.04 1.64 1.47 1xymB1 LEU 663 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1xymB1 LEU 663 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 1xymB1 LEU 664 H -0.11 0.52 -0.09 -0.55 8.37 8.14 1xymB1 LEU 664 HA 0.10 0.01 0.48 -0.75 4.35 4.19 1xymB1 LEU 664 HB2 -0.28 0.13 0.12 -0.04 1.64 1.57 1xymB1 LEU 664 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 1xymB1 LEU 664 HG -0.31 0.14 0.02 -0.04 1.64 1.45 1xymB1 LEU 664 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1xymB1 LEU 664 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1xymB1 GLY 665 H 0.08 0.43 -0.24 -0.55 8.43 8.15 1xymB1 GLY 665 HA2 0.29 0.07 0.45 -0.51 4.01 4.31 1xymB1 GLY 665 HA3 0.23 0.06 0.33 -0.51 4.01 4.11 1xymB1 GLU 666 H 0.09 0.62 -0.05 -0.55 8.60 8.71 1xymB1 GLU 666 HA 0.05 0.06 0.51 -0.75 4.29 4.16 1xymB1 GLU 666 HB2 0.04 -0.04 0.02 -0.04 2.09 2.07 1xymB1 GLU 666 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 1xymB1 GLU 666 HG2 0.05 0.16 0.30 -0.04 2.34 2.80 1xymB1 GLU 666 HG3 0.04 -0.04 0.08 -0.04 2.34 2.38 1xymB1 TYR 667 H 0.17 0.42 -0.31 -0.55 8.29 8.03 1xymB1 TYR 667 HA -0.03 -0.01 0.36 -0.75 4.56 4.13 1xymB1 TYR 667 HB2 -0.00 0.03 0.15 -0.04 3.06 3.20 1xymB1 TYR 667 HB3 0.05 0.12 0.23 -0.04 2.98 3.34 1xymB1 TYR 667 HD2 0.02 0.02 -0.02 -0.04 7.15 7.13 1xymB1 TYR 667 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.81 1xymB1 VAL 668 H 0.17 0.62 -0.03 -0.55 8.24 8.45 1xymB1 VAL 668 HA -0.34 -0.02 0.32 -0.75 4.13 3.34 1xymB1 VAL 668 HB 0.07 0.01 0.07 -0.04 2.12 2.23 1xymB1 VAL 668 HG13 0.24 0.04 -0.00 -0.04 0.97 1.19 1xymB1 VAL 668 HG23 0.14 0.05 -0.01 -0.04 0.95 1.09 1xymB1 THR 669 H -0.01 0.35 -0.44 -0.55 8.28 7.62 1xymB1 THR 669 HA -0.04 0.07 0.48 -0.75 4.39 4.15 1xymB1 THR 669 HB -0.01 0.10 0.21 -0.04 4.32 4.58 1xymB1 THR 669 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 1xymB1 SER 670 H -0.14 0.59 0.01 -0.55 8.46 8.37 1xymB1 SER 670 HA -0.09 0.02 0.40 -0.75 4.49 4.06 1xymB1 SER 670 HB2 -0.09 -0.08 0.09 -0.04 3.95 3.82 1xymB1 SER 670 HB3 -0.07 -0.01 0.14 -0.04 3.93 3.95 1xymB1 GLN 671 H -0.44 0.39 -0.22 -0.55 8.47 7.66 1xymB1 GLN 671 HE21 -0.11 -0.05 -0.07 -0.04 6.97 6.71 1xymB1 GLN 671 HE22 -0.24 -0.02 -0.17 -0.04 7.69 7.22 1xymB1 GLN 671 HA -0.32 0.04 0.43 -0.75 4.36 3.77 1xymB1 GLN 671 HB2 -1.27 0.03 0.04 -0.04 2.15 0.91 1xymB1 GLN 671 HB3 -1.23 -0.04 0.05 -0.04 2.02 0.76 1xymB1 GLN 671 HG2 -0.94 0.17 0.06 -0.04 2.40 1.65 1xymB1 GLN 671 HG3 -1.26 -0.08 -0.04 -0.04 2.39 0.98 1xymB1 GLY 672 H -0.19 0.29 -0.64 -0.55 8.43 7.35 1xymB1 GLY 672 HA2 -0.05 0.05 0.29 -0.51 4.01 3.80 1xymB1 GLY 672 HA3 -0.04 -0.02 0.47 -0.51 4.01 3.90 1xymB1 TYR 673 H -0.07 0.36 -0.05 -0.55 8.29 7.98 1xymB1 TYR 673 HA -0.05 0.09 0.47 -0.75 4.56 4.31 1xymB1 TYR 673 HB2 -0.09 -0.01 0.09 -0.04 3.06 3.01 1xymB1 TYR 673 HB3 -0.07 0.02 -0.13 -0.04 2.98 2.75 1xymB1 TYR 673 HD2 -0.06 0.04 -0.16 -0.04 7.15 6.94 1xymB1 TYR 673 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 1xymB1 ASP 674 H 0.02 0.16 0.06 -0.55 8.40 8.09 1xymB1 ASP 674 HA -0.02 0.13 0.71 -0.75 4.63 4.70 1xymB1 ASP 674 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 1xymB1 ASP 674 HB3 -0.03 0.01 0.25 -0.04 2.70 2.88 1xymB1 THR 675 H -0.05 0.42 -0.07 -0.55 8.28 8.02 1xymB1 THR 675 HA -0.10 0.26 0.58 -0.75 4.39 4.37 1xymB1 THR 675 HB -0.11 0.02 -0.34 -0.04 4.32 3.85 1xymB1 THR 675 HG23 -0.15 -0.03 -0.21 -0.04 1.22 0.79 1xymB1 ARG 676 H -0.14 0.47 0.25 -0.55 8.46 8.48 1xymB1 ARG 676 HA -0.18 0.20 0.92 -0.75 4.34 4.53 1xymB1 ARG 676 HB2 0.01 0.13 0.14 -0.04 1.90 2.14 1xymB1 ARG 676 HB3 -0.16 0.00 -0.03 -0.04 1.80 1.57 1xymB1 ARG 676 HG2 -0.11 -0.09 0.06 -0.04 1.67 1.50 1xymB1 ARG 676 HG3 -0.33 -0.01 -0.14 -0.04 1.67 1.16 1xymB1 ARG 676 HD2 -0.27 -0.02 -0.06 -0.04 3.22 2.83 1xymB1 ARG 676 HD3 -0.25 0.05 -0.02 -0.04 3.22 2.95 1xymB1 PHE 677 H 0.19 0.79 0.39 -0.55 8.34 9.15 1xymB1 PHE 677 HA 0.22 0.25 1.13 -0.75 4.62 5.47 1xymB1 PHE 677 HB2 0.09 0.02 0.12 -0.04 3.15 3.34 1xymB1 PHE 677 HB3 0.36 -0.08 0.03 -0.04 3.06 3.34 1xymB1 PHE 677 HD2 0.00 0.09 -0.05 -0.04 7.28 7.28 1xymB1 PHE 677 HE2 0.05 -0.02 -0.14 -0.04 7.38 7.23 1xymB1 PHE 677 HZ 0.11 0.02 -0.16 -0.04 7.32 7.25 1xymB1 ALA 678 H 0.34 0.61 0.26 -0.55 8.40 9.07 1xymB1 ALA 678 HA 0.18 0.28 0.68 -0.75 4.34 4.72 1xymB1 ALA 678 HB3 0.19 -0.00 -0.35 -0.04 1.41 1.21 1xymB1 ILE 679 H 0.09 0.80 0.33 -0.55 8.25 8.92 1xymB1 ILE 679 HA 0.16 0.15 0.87 -0.75 4.18 4.61 1xymB1 ILE 679 HB 0.02 0.03 0.12 -0.04 1.89 2.02 1xymB1 ILE 679 HG12 -0.16 -0.04 -0.03 -0.04 1.49 1.22 1xymB1 ILE 679 HG13 -0.03 0.06 -0.02 -0.04 1.21 1.18 1xymB1 ILE 679 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.71 1xymB1 ILE 679 HD13 -0.26 0.00 -0.06 -0.04 0.88 0.52 1xymB1 LYS 680 H 0.19 0.63 0.32 -0.55 8.42 9.01 1xymB1 LYS 680 HA 0.15 0.26 0.70 -0.75 4.32 4.68 1xymB1 LYS 680 HB2 0.20 -0.05 -0.08 -0.04 1.87 1.89 1xymB1 LYS 680 HB3 0.35 -0.13 0.13 -0.04 1.79 2.11 1xymB1 LYS 680 HG2 0.10 0.62 0.07 -0.04 1.46 2.21 1xymB1 LYS 680 HG3 0.06 -0.12 -0.12 -0.04 1.46 1.24 1xymB1 LYS 680 HD2 0.08 0.11 -0.18 -0.04 1.69 1.65 1xymB1 LYS 680 HD3 -0.09 -0.06 -0.09 -0.04 1.68 1.39 1xymB1 LYS 680 HE2 -0.07 -0.05 -0.12 -0.04 2.99 2.71 1xymB1 LYS 680 HE3 -0.59 -0.04 -0.10 -0.04 2.99 2.23 1xymB1 PRO 681 HA 0.16 0.20 0.43 -0.51 4.44 4.72 1xymB1 PRO 681 HB2 0.14 -0.11 -0.32 -0.04 2.28 1.94 1xymB1 PRO 681 HB3 0.09 0.23 -0.28 -0.04 2.02 2.02 1xymB1 PRO 681 HG2 0.11 -0.14 -0.27 -0.04 2.03 1.69 1xymB1 PRO 681 HG3 0.09 0.07 -0.18 -0.04 2.03 1.97 1xymB1 PRO 681 HD2 0.16 -0.02 0.07 -0.04 3.68 3.84 1xymB1 PRO 681 HD3 0.12 0.37 0.14 -0.04 3.65 4.24 1xymB1 LYS 682 H 0.10 0.43 0.02 -0.55 8.42 8.41 1xymB1 LYS 682 HA -0.09 -0.01 0.32 -0.75 4.32 3.79 1xymB1 LYS 682 HB2 0.17 0.03 -0.12 -0.04 1.87 1.91 1xymB1 LYS 682 HB3 0.26 -0.01 -0.10 -0.04 1.79 1.89 1xymB1 LYS 682 HG2 -0.18 0.09 -0.01 -0.04 1.46 1.32 1xymB1 LYS 682 HG3 -1.12 -0.12 0.13 -0.04 1.46 0.31 1xymB1 LYS 682 HD2 -0.36 -0.14 -0.02 -0.04 1.69 1.14 1xymB1 LYS 682 HD3 0.34 0.11 -0.03 -0.04 1.68 2.05 1xymB1 LYS 682 HE2 -0.08 0.38 0.23 -0.04 2.99 3.48 1xymB1 LYS 682 HE3 -0.33 -0.18 0.05 -0.04 2.99 2.49 1xymB1 PRO 683 HA -0.05 0.03 0.62 -0.51 4.44 4.53 1xymB1 PRO 683 HB2 -0.02 0.02 0.01 -0.04 2.28 2.24 1xymB1 PRO 683 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 1xymB1 PRO 683 HG2 -0.03 0.03 0.08 -0.04 2.03 2.06 1xymB1 PRO 683 HG3 -0.00 0.03 -0.04 -0.04 2.03 1.98 1xymB1 PRO 683 HD2 -0.14 0.05 0.25 -0.04 3.68 3.81 1xymB1 PRO 683 HD3 0.01 0.12 0.08 -0.04 3.65 3.81 1xymB1 ASN 684 H -0.05 0.31 0.06 -0.55 8.53 8.31 1xymB1 ASN 684 HD21 -0.00 0.03 -0.08 -0.04 7.03 6.94 1xymB1 ASN 684 HD22 -0.01 -0.01 -0.17 -0.04 7.74 7.51 1xymB1 ASN 684 HA -0.02 0.05 0.30 -0.75 4.76 4.33 1xymB1 ASN 684 HB2 -0.00 0.07 0.02 -0.04 2.88 2.93 1xymB1 ASN 684 HB3 -0.01 0.10 -0.14 -0.04 2.79 2.70 1xymB1 GLU 685 H 0.00 0.64 -0.03 -0.55 8.60 8.66 1xymB1 GLU 685 HA 0.02 0.03 0.14 -0.75 4.29 3.73 1xymB1 GLU 685 HB2 0.04 -0.02 -0.19 -0.04 2.09 1.88 1xymB1 GLU 685 HB3 0.03 0.14 0.30 -0.04 1.99 2.41 1xymB1 GLU 685 HG2 0.06 0.05 -0.16 -0.04 2.34 2.25 1xymB1 GLU 685 HG3 0.06 0.01 -0.01 -0.04 2.34 2.36 1xymB1 PRO 686 HA 0.03 0.03 0.28 -0.51 4.44 4.27 1xymB1 PRO 686 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1xymB1 PRO 686 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 1xymB1 PRO 686 HG2 -0.05 0.08 -0.07 -0.04 2.03 1.94 1xymB1 PRO 686 HG3 0.00 -0.01 -0.04 -0.04 2.03 1.94 1xymB1 PRO 686 HD2 -0.04 0.24 0.13 -0.04 3.68 3.97 1xymB1 PRO 686 HD3 0.17 0.04 0.23 -0.04 3.65 4.05 1xymB1 ARG 687 H -0.04 0.30 -0.14 -0.55 8.46 8.04 1xymB1 ARG 687 HA -0.02 0.13 0.54 -0.75 4.34 4.24 1xymB1 ARG 687 HB2 -0.05 0.08 -0.33 -0.04 1.90 1.56 1xymB1 ARG 687 HB3 -0.04 -0.14 -0.12 -0.04 1.80 1.46 1xymB1 ARG 687 HG2 -0.10 0.27 -0.06 -0.04 1.67 1.74 1xymB1 ARG 687 HG3 -0.08 -0.03 -0.57 -0.04 1.67 0.95 1xymB1 ARG 687 HD2 -0.04 -0.04 -0.20 -0.04 3.22 2.90 1xymB1 ARG 687 HD3 -0.05 0.12 -0.10 -0.04 3.22 3.14 1xymB1 GLY 688 H -0.02 0.07 -0.01 -0.55 8.43 7.93 1xymB1 GLY 688 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 1xymB1 GLY 688 HA3 -0.01 0.02 0.46 -0.51 4.01 3.97 1xymB1 ASP 689 H -0.02 0.28 0.05 -0.55 8.40 8.15 1xymB1 ASP 689 HA -0.03 0.29 0.64 -0.75 4.63 4.77 1xymB1 ASP 689 HB2 -0.03 -0.12 -0.00 -0.04 2.71 2.52 1xymB1 ASP 689 HB3 -0.04 0.04 -0.02 -0.04 2.70 2.65 1xymB1 ILE 690 H -0.05 0.67 0.17 -0.55 8.25 8.49 1xymB1 ILE 690 HA -0.08 0.17 0.84 -0.75 4.18 4.35 1xymB1 ILE 690 HB -0.04 0.14 -0.29 -0.04 1.89 1.65 1xymB1 ILE 690 HG12 -0.11 0.06 -0.32 -0.04 1.49 1.07 1xymB1 ILE 690 HG13 -0.05 -0.17 -0.58 -0.04 1.21 0.37 1xymB1 ILE 690 HG23 -0.10 0.05 -0.15 -0.04 0.93 0.69 1xymB1 ILE 690 HD13 -0.01 -0.05 -0.52 -0.04 0.88 0.26 1xymB1 LEU 691 H -0.08 0.55 0.17 -0.55 8.37 8.46 1xymB1 LEU 691 HA -0.08 -0.03 0.46 -0.75 4.35 3.94 1xymB1 LEU 691 HB2 -0.09 0.01 -0.03 -0.04 1.64 1.48 1xymB1 LEU 691 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 1xymB1 LEU 691 HG -0.06 0.10 -0.36 -0.04 1.64 1.28 1xymB1 LEU 691 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.70 1xymB1 LEU 691 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 1xymB1 LEU 692 H -0.09 0.06 0.09 -0.55 8.37 7.88 1xymB1 LEU 692 HA -0.02 -0.06 0.26 -0.75 4.35 3.77 1xymB1 LEU 692 HB2 -0.08 0.20 0.04 -0.04 1.64 1.75 1xymB1 LEU 692 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.50 1xymB1 LEU 692 HG -0.27 -0.07 -0.32 -0.04 1.64 0.94 1xymB1 LEU 692 HD13 -0.57 0.00 -0.11 -0.04 0.93 0.21 1xymB1 LEU 692 HD23 -0.17 0.02 -0.12 -0.04 0.89 0.57 1xymB1 PRO 693 HA -0.06 0.39 -0.03 -0.51 4.44 4.23 1xymB1 PRO 693 HB2 -0.13 -0.05 0.04 -0.04 2.28 2.11 1xymB1 PRO 693 HB3 -0.14 0.31 0.16 -0.04 2.02 2.32 1xymB1 PRO 693 HG2 -0.82 -0.06 0.01 -0.04 2.03 1.12 1xymB1 PRO 693 HG3 -0.41 0.04 0.06 -0.04 2.03 1.69 1xymB1 PRO 693 HD2 -0.63 -0.02 0.17 -0.04 3.68 3.15 1xymB1 PRO 693 HD3 -0.24 0.09 0.15 -0.04 3.65 3.61 1xymB1 THR 694 H 0.04 0.08 -0.38 -0.55 8.28 7.47 1xymB1 THR 694 HA 0.10 0.28 0.78 -0.75 4.39 4.80 1xymB1 THR 694 HB 0.13 -0.01 0.07 -0.04 4.32 4.47 1xymB1 THR 694 HG23 0.07 0.06 -0.23 -0.04 1.22 1.07 1xymB1 VAL 695 H 0.11 0.19 0.07 -0.55 8.24 8.07 1xymB1 VAL 695 HA 0.08 0.14 0.39 -0.75 4.13 3.99 1xymB1 VAL 695 HB 0.05 -0.07 0.10 -0.04 2.12 2.16 1xymB1 VAL 695 HG13 0.01 0.06 -0.11 -0.04 0.97 0.89 1xymB1 VAL 695 HG23 0.07 0.02 0.01 -0.04 0.95 1.00 1xymB1 GLY 696 H 0.08 0.07 -0.18 -0.55 8.43 7.86 1xymB1 GLY 696 HA2 0.02 0.14 0.33 -0.51 4.01 3.98 1xymB1 GLY 696 HA3 -0.01 0.06 0.23 -0.51 4.01 3.79 1xymB1 HIS 697 H 0.25 0.06 -0.31 -0.55 8.41 7.86 1xymB1 HIS 697 HA 0.04 0.08 0.28 -0.75 4.63 4.28 1xymB1 HIS 697 HB2 0.02 -0.06 0.01 -0.04 3.26 3.18 1xymB1 HIS 697 HB3 0.01 0.01 0.04 -0.04 3.20 3.22 1xymB1 HIS 697 HD2 0.02 0.01 0.02 -0.04 6.97 6.97 1xymB1 HIS 697 HE1 0.02 0.05 -0.04 -0.04 7.75 7.73 1xymB1 ALA 698 H 0.13 0.42 -0.23 -0.55 8.40 8.18 1xymB1 ALA 698 HA 0.07 -0.00 0.38 -0.75 4.34 4.03 1xymB1 ALA 698 HB3 0.06 0.04 0.03 -0.04 1.41 1.50 1xymB1 LEU 699 H 0.06 0.53 -0.14 -0.55 8.37 8.27 1xymB1 LEU 699 HA 0.01 0.06 0.23 -0.75 4.35 3.91 1xymB1 LEU 699 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 1xymB1 LEU 699 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 1xymB1 LEU 699 HG 0.02 0.06 0.00 -0.04 1.64 1.69 1xymB1 LEU 699 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.75 1xymB1 LEU 699 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1xymB1 ALA 700 H 0.05 0.46 -0.20 -0.55 8.40 8.16 1xymB1 ALA 700 HA 0.02 0.06 0.45 -0.75 4.34 4.11 1xymB1 ALA 700 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 1xymB1 PHE 701 H 0.17 0.45 -0.17 -0.55 8.34 8.24 1xymB1 PHE 701 HA -0.03 -0.00 0.31 -0.75 4.62 4.15 1xymB1 PHE 701 HB2 -0.00 -0.05 0.07 -0.04 3.15 3.13 1xymB1 PHE 701 HB3 -0.05 0.14 0.15 -0.04 3.06 3.26 1xymB1 PHE 701 HD2 -0.11 0.03 -0.09 -0.04 7.28 7.06 1xymB1 PHE 701 HE2 -0.22 0.03 -0.08 -0.04 7.38 7.08 1xymB1 PHE 701 HZ 0.18 -0.04 -0.48 -0.04 7.32 6.94 1xymB1 ILE 702 H 0.05 0.48 -0.18 -0.55 8.25 8.05 1xymB1 ILE 702 HA -0.35 -0.05 0.40 -0.75 4.18 3.43 1xymB1 ILE 702 HB -0.03 0.15 0.09 -0.04 1.89 2.06 1xymB1 ILE 702 HG12 -0.10 -0.09 -0.04 -0.04 1.49 1.22 1xymB1 ILE 702 HG13 0.05 0.03 0.02 -0.04 1.21 1.27 1xymB1 ILE 702 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.82 1xymB1 ILE 702 HD13 -0.03 0.05 -0.27 -0.04 0.88 0.59 1xymB1 GLU 703 H -0.07 0.36 -0.36 -0.55 8.60 7.98 1xymB1 GLU 703 HA -0.06 0.06 0.39 -0.75 4.29 3.92 1xymB1 GLU 703 HB2 -0.04 0.15 0.13 -0.04 2.09 2.28 1xymB1 GLU 703 HB3 -0.04 -0.07 0.11 -0.04 1.99 1.95 1xymB1 GLU 703 HG2 -0.02 0.23 0.12 -0.04 2.34 2.63 1xymB1 GLU 703 HG3 -0.01 -0.09 0.05 -0.04 2.34 2.25 1xymB1 ARG 704 H -0.22 0.41 -0.49 -0.55 8.46 7.61 1xymB1 ARG 704 HA -0.11 0.11 0.71 -0.75 4.34 4.30 1xymB1 ARG 704 HB2 -0.27 0.18 0.11 -0.04 1.90 1.88 1xymB1 ARG 704 HB3 -0.16 -0.11 0.11 -0.04 1.80 1.60 1xymB1 ARG 704 HG2 -0.07 0.03 -0.14 -0.04 1.67 1.45 1xymB1 ARG 704 HG3 -0.05 -0.06 -0.02 -0.04 1.67 1.50 1xymB1 ARG 704 HD2 -0.04 -0.07 0.01 -0.04 3.22 3.07 1xymB1 ARG 704 HD3 -0.06 0.04 0.05 -0.04 3.22 3.21 1xymB1 LEU 705 H -0.28 0.51 -0.24 -0.55 8.37 7.82 1xymB1 LEU 705 HA -0.25 -0.00 0.60 -0.75 4.35 3.95 1xymB1 LEU 705 HB2 -0.30 0.21 0.04 -0.04 1.64 1.54 1xymB1 LEU 705 HB3 -0.36 -0.15 -0.04 -0.04 1.64 1.05 1xymB1 LEU 705 HG -0.72 0.12 0.01 -0.04 1.64 1.01 1xymB1 LEU 705 HD13 -1.14 -0.01 -0.06 -0.04 0.93 -0.33 1xymB1 LEU 705 HD23 -0.46 -0.03 -0.06 -0.04 0.89 0.30 1xymB1 GLU 706 H -0.08 0.08 0.13 -0.55 8.60 8.18 1xymB1 GLU 706 HA -0.02 0.11 0.44 -0.75 4.29 4.07 1xymB1 GLU 706 HB2 0.02 -0.07 0.14 -0.04 2.09 2.13 1xymB1 GLU 706 HB3 0.03 0.04 -0.12 -0.04 1.99 1.89 1xymB1 GLU 706 HG2 -0.02 0.01 0.08 -0.04 2.34 2.37 1xymB1 GLU 706 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.32 1xymB1 ARG 707 H 0.12 0.05 -0.30 -0.55 8.46 7.77 1xymB1 ARG 707 HA 0.08 0.23 0.82 -0.75 4.34 4.71 1xymB1 ARG 707 HB2 0.21 -0.04 0.14 -0.04 1.90 2.17 1xymB1 ARG 707 HB3 0.12 -0.01 0.12 -0.04 1.80 1.98 1xymB1 ARG 707 HG2 0.06 0.05 -0.01 -0.04 1.67 1.73 1xymB1 ARG 707 HG3 0.07 -0.05 -0.31 -0.04 1.67 1.34 1xymB1 ARG 707 HD2 0.10 -0.06 -0.12 -0.04 3.22 3.09 1xymB1 ARG 707 HD3 0.07 0.05 -0.02 -0.04 3.22 3.27 1xymB1 PRO 708 HA 0.18 0.05 0.33 -0.51 4.44 4.49 1xymB1 PRO 708 HB2 0.04 -0.00 -0.03 -0.04 2.28 2.25 1xymB1 PRO 708 HB3 0.00 0.10 -0.00 -0.04 2.02 2.08 1xymB1 PRO 708 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1xymB1 PRO 708 HG3 -0.03 0.32 0.01 -0.04 2.03 2.29 1xymB1 PRO 708 HD2 0.05 0.02 0.07 -0.04 3.68 3.78 1xymB1 PRO 708 HD3 0.03 0.32 -0.39 -0.04 3.65 3.57 1xymB1 GLU 709 H 0.10 0.08 -0.29 -0.55 8.60 7.94 1xymB1 GLU 709 HA 0.13 0.16 0.46 -0.75 4.29 4.29 1xymB1 GLU 709 HB2 0.07 0.05 0.09 -0.04 2.09 2.25 1xymB1 GLU 709 HB3 0.06 -0.03 0.08 -0.04 1.99 2.06 1xymB1 GLU 709 HG2 0.06 0.08 -0.25 -0.04 2.34 2.19 1xymB1 GLU 709 HG3 0.04 0.00 -0.05 -0.04 2.34 2.30 1xymB1 LEU 710 H 0.14 0.32 -0.35 -0.55 8.37 7.94 1xymB1 LEU 710 HA 0.04 0.14 0.66 -0.75 4.35 4.45 1xymB1 LEU 710 HB2 -0.11 0.20 0.15 -0.04 1.64 1.84 1xymB1 LEU 710 HB3 -0.44 -0.10 0.08 -0.04 1.64 1.13 1xymB1 LEU 710 HG 0.00 0.08 0.11 -0.04 1.64 1.80 1xymB1 LEU 710 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 1xymB1 LEU 710 HD23 0.10 -0.02 0.06 -0.04 0.89 0.98 1xymB1 TYR 711 H 0.28 0.53 -0.24 -0.55 8.29 8.31 1xymB1 TYR 711 HA 0.32 0.23 1.14 -0.75 4.56 5.49 1xymB1 TYR 711 HB2 -0.03 0.03 0.01 -0.04 3.06 3.04 1xymB1 TYR 711 HB3 -0.02 -0.07 -0.01 -0.04 2.98 2.85 1xymB1 TYR 711 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 1xymB1 TYR 711 HE2 -0.11 0.01 -0.07 -0.04 6.85 6.64 1xymB1 GLY 712 H -0.02 0.49 0.34 -0.55 8.43 8.69 1xymB1 GLY 712 HA2 -0.46 0.13 0.73 -0.51 4.01 3.91 1xymB1 GLY 712 HA3 -1.61 0.11 0.45 -0.51 4.01 2.45 1xymB1 VAL 713 H -0.24 0.61 0.41 -0.55 8.24 8.47 1xymB1 VAL 713 HA 0.02 0.17 1.17 -0.75 4.13 4.74 1xymB1 VAL 713 HB 0.04 -0.03 0.08 -0.04 2.12 2.16 1xymB1 VAL 713 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 1xymB1 VAL 713 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 1xymB1 ASN 714 H 0.09 0.69 -0.00 -0.55 8.53 8.77 1xymB1 ASN 714 HD21 0.13 -0.04 -0.26 -0.04 7.03 6.81 1xymB1 ASN 714 HD22 0.06 -0.04 -0.21 -0.04 7.74 7.52 1xymB1 ASN 714 HA 0.15 0.42 0.56 -0.75 4.76 5.14 1xymB1 ASN 714 HB2 0.14 0.03 -0.27 -0.04 2.88 2.75 1xymB1 ASN 714 HB3 0.11 -0.05 -0.23 -0.04 2.79 2.59 1xymB1 PRO 715 HA 0.17 0.03 0.51 -0.51 4.44 4.64 1xymB1 PRO 715 HB2 0.25 0.01 -0.06 -0.04 2.28 2.44 1xymB1 PRO 715 HB3 0.20 -0.06 0.02 -0.04 2.02 2.14 1xymB1 PRO 715 HG2 -0.04 0.06 0.00 -0.04 2.03 2.01 1xymB1 PRO 715 HG3 0.04 -0.01 -0.01 -0.04 2.03 2.02 1xymB1 PRO 715 HD2 0.06 0.18 0.22 -0.04 3.68 4.10 1xymB1 PRO 715 HD3 0.06 0.24 -0.26 -0.04 3.65 3.65 1xymB1 GLU 716 H 0.12 0.18 0.19 -0.55 8.60 8.54 1xymB1 GLU 716 HA -0.10 0.47 0.97 -0.75 4.29 4.86 1xymB1 GLU 716 HB2 -0.32 0.13 -0.03 -0.04 2.09 1.83 1xymB1 GLU 716 HB3 -0.69 -0.10 0.10 -0.04 1.99 1.26 1xymB1 GLU 716 HG2 -0.33 -0.25 -0.17 -0.04 2.34 1.54 1xymB1 GLU 716 HG3 -0.21 0.10 -0.07 -0.04 2.34 2.12 1xymB1 VAL 717 H -0.46 0.56 0.21 -0.55 8.24 8.00 1xymB1 VAL 717 HA -2.25 0.04 0.27 -0.75 4.13 1.43 1xymB1 VAL 717 HB -0.25 -0.08 0.09 -0.04 2.12 1.83 1xymB1 VAL 717 HG13 -0.22 0.01 -0.07 -0.04 0.97 0.65 1xymB1 VAL 717 HG23 -0.31 0.09 0.16 -0.04 0.95 0.85 1xymB1 GLY 718 H -0.24 0.16 -0.18 -0.55 8.43 7.62 1xymB1 GLY 718 HA2 -0.09 0.03 0.23 -0.51 4.01 3.68 1xymB1 GLY 718 HA3 -0.08 0.06 0.18 -0.51 4.01 3.66 1xymB1 HIS 719 H -0.08 0.21 -0.34 -0.55 8.41 7.66 1xymB1 HIS 719 HA -0.03 0.10 0.43 -0.75 4.63 4.37 1xymB1 HIS 719 HB2 0.01 0.05 0.18 -0.04 3.26 3.46 1xymB1 HIS 719 HB3 0.03 0.05 -0.02 -0.04 3.20 3.21 1xymB1 HIS 719 HD2 -0.10 -0.15 -0.13 -0.04 6.97 6.54 1xymB1 HIS 719 HE1 -0.63 -0.02 -0.06 -0.04 7.75 7.00 1xymB1 GLU 720 H 0.12 0.40 -0.06 -0.55 8.60 8.52 1xymB1 GLU 720 HA 0.13 0.07 0.35 -0.75 4.29 4.09 1xymB1 GLU 720 HB2 0.36 0.11 0.04 -0.04 2.09 2.57 1xymB1 GLU 720 HB3 0.20 -0.06 -0.09 -0.04 1.99 2.01 1xymB1 GLU 720 HG2 0.40 0.10 0.03 -0.04 2.34 2.83 1xymB1 GLU 720 HG3 0.32 0.00 -0.03 -0.04 2.34 2.59 1xymB1 GLN 721 H 0.03 0.28 -0.38 -0.55 8.47 7.85 1xymB1 GLN 721 HE21 0.01 -0.01 0.06 -0.04 6.97 6.99 1xymB1 GLN 721 HE22 0.07 -0.07 0.06 -0.04 7.69 7.71 1xymB1 GLN 721 HA 0.03 0.08 0.42 -0.75 4.36 4.14 1xymB1 GLN 721 HB2 -0.03 0.05 0.11 -0.04 2.15 2.24 1xymB1 GLN 721 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.97 1xymB1 GLN 721 HG2 0.04 0.07 0.05 -0.04 2.40 2.51 1xymB1 GLN 721 HG3 0.01 0.14 0.07 -0.04 2.39 2.57 1xymB1 MET 722 H 0.03 0.40 -0.29 -0.55 8.47 8.06 1xymB1 MET 722 HA -0.01 0.04 0.51 -0.75 4.52 4.31 1xymB1 MET 722 HB2 -0.00 0.16 0.17 -0.04 2.15 2.43 1xymB1 MET 722 HB3 -0.01 -0.03 0.11 -0.04 2.03 2.05 1xymB1 MET 722 HG2 -0.04 0.19 0.09 -0.04 2.63 2.83 1xymB1 MET 722 HG3 -0.01 0.15 0.08 -0.04 2.56 2.73 1xymB1 MET 722 HE3 -0.02 0.04 -0.01 -0.04 2.10 2.07 1xymB1 ALA 723 H 0.03 0.29 -0.46 -0.55 8.40 7.72 1xymB1 ALA 723 HA 0.02 0.19 0.81 -0.75 4.34 4.60 1xymB1 ALA 723 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1xymB1 GLY 724 H 0.02 0.42 -0.34 -0.55 8.43 7.98 1xymB1 GLY 724 HA2 0.01 0.02 0.31 -0.51 4.01 3.83 1xymB1 GLY 724 HA3 0.01 0.03 0.39 -0.51 4.01 3.92 1xymB1 LEU 725 H 0.04 0.33 -0.21 -0.55 8.37 7.98 1xymB1 LEU 725 HA 0.02 0.15 0.59 -0.75 4.35 4.35 1xymB1 LEU 725 HB2 0.08 0.03 -0.04 -0.04 1.64 1.67 1xymB1 LEU 725 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 1xymB1 LEU 725 HG 0.05 0.14 -0.14 -0.04 1.64 1.65 1xymB1 LEU 725 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.93 1xymB1 LEU 725 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 1xymB1 ASN 726 H -0.02 0.17 0.11 -0.55 8.53 8.24 1xymB1 ASN 726 HD21 -0.44 0.03 -0.01 -0.04 7.03 6.56 1xymB1 ASN 726 HD22 -0.49 0.07 0.01 -0.04 7.74 7.29 1xymB1 ASN 726 HA -0.02 0.13 0.72 -0.75 4.76 4.84 1xymB1 ASN 726 HB2 -0.23 0.12 0.10 -0.04 2.88 2.82 1xymB1 ASN 726 HB3 -0.26 -0.02 0.19 -0.04 2.79 2.66 1xymB1 PHE 727 H 0.17 0.23 0.11 -0.55 8.34 8.30 1xymB1 PHE 727 HA 0.03 0.01 0.23 -0.75 4.62 4.13 1xymB1 PHE 727 HB2 0.03 0.07 0.10 -0.04 3.15 3.31 1xymB1 PHE 727 HB3 0.04 0.05 0.09 -0.04 3.06 3.20 1xymB1 PHE 727 HD2 0.05 0.00 -0.09 -0.04 7.28 7.19 1xymB1 PHE 727 HE2 0.01 0.01 -0.22 -0.04 7.38 7.13 1xymB1 PHE 727 HZ -0.02 0.16 -0.33 -0.04 7.32 7.08 1xymB1 PRO 728 HA -0.03 0.12 0.42 -0.51 4.44 4.44 1xymB1 PRO 728 HB2 0.10 -0.00 -0.01 -0.04 2.28 2.33 1xymB1 PRO 728 HB3 0.14 0.17 -0.11 -0.04 2.02 2.18 1xymB1 PRO 728 HG2 0.24 0.03 0.06 -0.04 2.03 2.32 1xymB1 PRO 728 HG3 0.22 0.14 -0.01 -0.04 2.03 2.34 1xymB1 PRO 728 HD2 0.10 0.02 0.05 -0.04 3.68 3.81 1xymB1 PRO 728 HD3 0.29 0.10 0.11 -0.04 3.65 4.11 1xymB1 HIS 729 H 0.04 0.10 -0.35 -0.55 8.41 7.66 1xymB1 HIS 729 HA -0.09 0.10 0.39 -0.75 4.63 4.28 1xymB1 HIS 729 HB2 -0.05 0.11 0.12 -0.04 3.26 3.40 1xymB1 HIS 729 HB3 -0.07 0.02 0.01 -0.04 3.20 3.11 1xymB1 HIS 729 HD2 -0.11 -0.05 -0.12 -0.04 6.97 6.65 1xymB1 HIS 729 HE1 -0.11 0.03 -0.00 -0.04 7.75 7.62 1xymB1 GLY 730 H -0.02 0.42 -0.14 -0.55 8.43 8.13 1xymB1 GLY 730 HA2 -0.03 0.02 0.38 -0.51 4.01 3.88 1xymB1 GLY 730 HA3 -0.07 -0.01 0.29 -0.51 4.01 3.72 1xymB1 ILE 731 H -0.29 0.51 -0.12 -0.55 8.25 7.81 1xymB1 ILE 731 HA -0.20 0.03 0.50 -0.75 4.18 3.75 1xymB1 ILE 731 HB -0.23 0.12 0.13 -0.04 1.89 1.86 1xymB1 ILE 731 HG12 -1.21 0.14 -0.02 -0.04 1.49 0.36 1xymB1 ILE 731 HG13 -0.60 -0.00 -0.07 -0.04 1.21 0.50 1xymB1 ILE 731 HG23 -0.15 0.02 -0.11 -0.04 0.93 0.65 1xymB1 ILE 731 HD13 -0.43 -0.02 -0.07 -0.04 0.88 0.32 1xymB1 ALA 732 H -0.07 0.46 -0.17 -0.55 8.40 8.07 1xymB1 ALA 732 HA -0.00 0.07 0.36 -0.75 4.34 4.02 1xymB1 ALA 732 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1xymB1 GLN 733 H -0.04 0.49 -0.17 -0.55 8.47 8.21 1xymB1 GLN 733 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1xymB1 GLN 733 HE22 0.10 0.05 -0.04 -0.04 7.69 7.75 1xymB1 GLN 733 HA 0.08 0.06 0.50 -0.75 4.36 4.25 1xymB1 GLN 733 HB2 -0.06 0.02 0.10 -0.04 2.15 2.17 1xymB1 GLN 733 HB3 0.00 0.05 0.07 -0.04 2.02 2.11 1xymB1 GLN 733 HG2 0.12 0.01 -0.12 -0.04 2.40 2.37 1xymB1 GLN 733 HG3 0.03 0.02 0.05 -0.04 2.39 2.45 1xymB1 ALA 734 H -0.00 0.43 -0.21 -0.55 8.40 8.07 1xymB1 ALA 734 HA 0.04 0.04 0.47 -0.75 4.34 4.14 1xymB1 ALA 734 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1xymB1 LEU 735 H 0.04 0.60 -0.13 -0.55 8.37 8.33 1xymB1 LEU 735 HA 0.07 -0.03 0.43 -0.75 4.35 4.06 1xymB1 LEU 735 HB2 0.06 0.08 0.15 -0.04 1.64 1.89 1xymB1 LEU 735 HB3 0.07 0.04 0.01 -0.04 1.64 1.72 1xymB1 LEU 735 HG -0.01 -0.00 0.03 -0.04 1.64 1.61 1xymB1 LEU 735 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1xymB1 LEU 735 HD23 0.07 0.00 -0.00 -0.04 0.89 0.91 1xymB1 TRP 736 H 0.24 0.46 -0.17 -0.55 7.97 7.95 1xymB1 TRP 736 HE1 -0.02 -0.02 -0.00 -0.04 10.20 10.12 1xymB1 TRP 736 HA -0.01 0.04 0.40 -0.75 4.62 4.31 1xymB1 TRP 736 HB2 -0.03 0.03 0.12 -0.04 3.23 3.31 1xymB1 TRP 736 HB3 -0.03 0.03 0.19 -0.04 3.23 3.38 1xymB1 TRP 736 HD1 -0.02 0.01 0.03 -0.04 7.22 7.21 1xymB1 TRP 736 HE3 -0.02 0.06 -0.07 -0.04 7.59 7.52 1xymB1 TRP 736 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 1xymB1 TRP 736 HZ3 -0.02 -0.03 -0.04 -0.04 7.13 7.00 1xymB1 TRP 736 HH2 -0.02 -0.04 -0.02 -0.04 7.19 7.07 1xymB1 ALA 737 H 0.18 0.34 -0.35 -0.55 8.40 8.02 1xymB1 ALA 737 HA -0.25 0.08 0.53 -0.75 4.34 3.95 1xymB1 ALA 737 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 1xymB1 GLY 738 H 0.01 0.35 -0.52 -0.55 8.43 7.72 1xymB1 GLY 738 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 1xymB1 GLY 738 HA3 0.01 0.06 0.49 -0.51 4.01 4.06 1xymB1 LYS 739 H 0.03 0.48 -0.05 -0.55 8.42 8.32 1xymB1 LYS 739 HA -0.08 0.35 0.98 -0.75 4.32 4.82 1xymB1 LYS 739 HB2 -0.06 -0.04 0.06 -0.04 1.87 1.79 1xymB1 LYS 739 HB3 -0.24 -0.23 0.27 -0.04 1.79 1.55 1xymB1 LYS 739 HG2 -0.04 0.17 -0.32 -0.04 1.46 1.22 1xymB1 LYS 739 HG3 -0.06 -0.09 -0.01 -0.04 1.46 1.26 1xymB1 LYS 739 HD2 -0.27 0.05 0.28 -0.04 1.69 1.71 1xymB1 LYS 739 HD3 -0.11 0.13 -0.00 -0.04 1.68 1.66 1xymB1 LYS 739 HE2 0.00 0.03 -0.05 -0.04 2.99 2.94 1xymB1 LYS 739 HE3 -0.02 -0.13 -0.00 -0.04 2.99 2.79 1xymB1 LEU 740 H 0.10 0.18 -0.21 -0.55 8.37 7.90 1xymB1 LEU 740 HA 0.05 0.09 0.78 -0.75 4.35 4.51 1xymB1 LEU 740 HB2 0.00 -0.09 -0.05 -0.04 1.64 1.46 1xymB1 LEU 740 HB3 0.09 0.05 0.11 -0.04 1.64 1.85 1xymB1 LEU 740 HG -0.08 0.03 -0.21 -0.04 1.64 1.34 1xymB1 LEU 740 HD13 -0.06 -0.00 0.05 -0.04 0.93 0.87 1xymB1 LEU 740 HD23 -0.36 -0.01 -0.07 -0.04 0.89 0.41 1xymB1 PHE 741 H 0.18 0.41 0.25 -0.55 8.34 8.63 1xymB1 PHE 741 HA 0.13 0.15 0.57 -0.75 4.62 4.71 1xymB1 PHE 741 HB2 0.12 -0.02 -0.03 -0.04 3.15 3.17 1xymB1 PHE 741 HB3 0.10 -0.04 -0.10 -0.04 3.06 2.99 1xymB1 PHE 741 HD2 0.08 -0.01 -0.39 -0.04 7.28 6.92 1xymB1 PHE 741 HE2 0.05 0.09 -0.22 -0.04 7.38 7.26 1xymB1 PHE 741 HZ 0.05 0.15 -0.16 -0.04 7.32 7.31 1xymB1 HIS 742 H 0.26 0.37 0.07 -0.55 8.41 8.56 1xymB1 HIS 742 HA 0.27 0.15 0.52 -0.75 4.63 4.82 1xymB1 HIS 742 HB2 0.13 0.15 -0.51 -0.04 3.26 2.99 1xymB1 HIS 742 HB3 0.11 -0.11 -0.24 -0.04 3.20 2.92 1xymB1 HIS 742 HD2 0.02 0.12 -0.04 -0.04 6.97 7.03 1xymB1 HIS 742 HE1 -0.45 -0.10 -0.21 -0.04 7.75 6.95 1xymB1 ILE 743 H -0.38 0.32 0.10 -0.55 8.25 7.74 1xymB1 ILE 743 HA 0.08 0.13 0.56 -0.75 4.18 4.20 1xymB1 ILE 743 HB -0.25 0.07 -0.35 -0.04 1.89 1.32 1xymB1 ILE 743 HG12 0.07 -0.03 -0.16 -0.04 1.49 1.34 1xymB1 ILE 743 HG13 0.10 0.03 0.06 -0.04 1.21 1.37 1xymB1 ILE 743 HG23 -0.19 0.03 -0.09 -0.04 0.93 0.65 1xymB1 ILE 743 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.71 1xymB1 ASP 744 H 0.09 0.67 0.16 -0.55 8.40 8.77 1xymB1 ASP 744 HA 0.04 0.26 0.88 -0.75 4.63 5.06 1xymB1 ASP 744 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.70 1xymB1 ASP 744 HB3 0.02 -0.06 -0.10 -0.04 2.70 2.52 1xymB1 LEU 745 H -0.22 0.76 0.35 -0.55 8.37 8.72 1xymB1 LEU 745 HA -0.11 -0.02 0.75 -0.75 4.35 4.21 1xymB1 LEU 745 HB2 -0.59 0.08 0.06 -0.04 1.64 1.15 1xymB1 LEU 745 HB3 -0.65 -0.04 0.02 -0.04 1.64 0.93 1xymB1 LEU 745 HG -0.37 0.08 -0.17 -0.04 1.64 1.14 1xymB1 LEU 745 HD13 -0.63 0.02 -0.10 -0.04 0.93 0.18 1xymB1 LEU 745 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.54 1xymB1 ASN 746 H 0.10 0.20 0.25 -0.55 8.53 8.54 1xymB1 ASN 746 HD21 -0.14 -0.18 -0.04 -0.04 7.03 6.64 1xymB1 ASN 746 HD22 -0.04 0.54 0.11 -0.04 7.74 8.31 1xymB1 ASN 746 HA 0.20 0.07 0.28 -0.75 4.76 4.56 1xymB1 ASN 746 HB2 0.08 0.19 0.12 -0.04 2.88 3.23 1xymB1 ASN 746 HB3 0.09 0.22 -0.15 -0.04 2.79 2.91 1xymB1 GLY 747 H 0.03 0.47 0.01 -0.55 8.43 8.39 1xymB1 GLY 747 HA2 -0.04 0.14 0.85 -0.51 4.01 4.46 1xymB1 GLY 747 HA3 -0.04 0.22 -0.02 -0.51 4.01 3.67 1xymB1 GLN 748 H -0.06 0.27 0.19 -0.55 8.47 8.33 1xymB1 GLN 748 HE21 -0.26 0.47 -0.04 -0.04 6.97 7.11 1xymB1 GLN 748 HE22 -0.12 0.52 0.03 -0.04 7.69 8.08 1xymB1 GLN 748 HA -0.09 0.09 0.73 -0.75 4.36 4.33 1xymB1 GLN 748 HB2 -0.08 -0.05 -0.16 -0.04 2.15 1.82 1xymB1 GLN 748 HB3 -0.07 -0.02 0.04 -0.04 2.02 1.93 1xymB1 GLN 748 HG2 -0.05 0.14 0.02 -0.04 2.40 2.47 1xymB1 GLN 748 HG3 -0.07 -0.04 -0.11 -0.04 2.39 2.13 1xymB1 SER 749 H -0.10 0.24 0.03 -0.55 8.46 8.08 1xymB1 SER 749 HA -0.04 0.14 0.92 -0.75 4.49 4.75 1xymB1 SER 749 HB2 -0.03 0.06 0.16 -0.04 3.95 4.09 1xymB1 SER 749 HB3 -0.04 -0.05 0.02 -0.04 3.93 3.82 1xymB1 GLY 750 H -0.05 0.11 -0.34 -0.55 8.43 7.61 1xymB1 GLY 750 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 1xymB1 GLY 750 HA3 -0.02 0.25 0.84 -0.51 4.01 4.57 1xymB1 ILE 751 H -0.01 0.13 0.12 -0.55 8.25 7.94 1xymB1 ILE 751 HA -0.01 0.12 0.68 -0.75 4.18 4.21 1xymB1 ILE 751 HB 0.00 -0.05 0.22 -0.04 1.89 2.02 1xymB1 ILE 751 HG12 0.00 0.08 -0.04 -0.04 1.49 1.49 1xymB1 ILE 751 HG13 -0.00 -0.11 0.06 -0.04 1.21 1.12 1xymB1 ILE 751 HG23 0.01 0.07 -0.02 -0.04 0.93 0.95 1xymB1 ILE 751 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1xymB1 LYS 752 H -0.03 0.44 0.31 -0.55 8.42 8.59 1xymB1 LYS 752 HA 0.06 0.07 0.43 -0.75 4.32 4.12 1xymB1 LYS 752 HB2 0.17 -0.16 0.11 -0.04 1.87 1.95 1xymB1 LYS 752 HB3 0.04 0.14 -0.10 -0.04 1.79 1.83 1xymB1 LYS 752 HG2 -0.10 -0.00 -0.60 -0.04 1.46 0.72 1xymB1 LYS 752 HG3 -0.36 0.23 -0.30 -0.04 1.46 0.99 1xymB1 LYS 752 HD2 -0.16 -0.11 -0.14 -0.04 1.69 1.24 1xymB1 LYS 752 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.57 1xymB1 LYS 752 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 1xymB1 LYS 752 HE3 -0.02 0.11 -0.19 -0.04 2.99 2.85 1xymB1 TYR 753 H 0.34 0.08 0.08 -0.55 8.29 8.24 1xymB1 TYR 753 HA 0.01 0.08 0.30 -0.75 4.56 4.20 1xymB1 TYR 753 HB2 0.04 0.03 0.05 -0.04 3.06 3.13 1xymB1 TYR 753 HB3 0.05 0.01 0.09 -0.04 2.98 3.08 1xymB1 TYR 753 HD2 0.03 0.06 -0.14 -0.04 7.15 7.05 1xymB1 TYR 753 HE2 0.02 0.04 -0.10 -0.04 6.85 6.78 1xymB1 ASP 754 H 0.10 0.13 0.11 -0.55 8.40 8.19 1xymB1 ASP 754 HA -0.11 -0.01 0.53 -0.75 4.63 4.28 1xymB1 ASP 754 HB2 -0.02 0.10 0.12 -0.04 2.71 2.87 1xymB1 ASP 754 HB3 0.00 0.02 0.18 -0.04 2.70 2.86 1xymB1 GLN 755 H -0.21 0.13 0.26 -0.55 8.47 8.09 1xymB1 GLN 755 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.89 1xymB1 GLN 755 HE22 0.03 0.04 -0.04 -0.04 7.69 7.68 1xymB1 GLN 755 HA -0.10 0.19 0.49 -0.75 4.36 4.19 1xymB1 GLN 755 HB2 -0.15 -0.08 0.16 -0.04 2.15 2.04 1xymB1 GLN 755 HB3 -0.10 0.01 -0.02 -0.04 2.02 1.88 1xymB1 GLN 755 HG2 -0.89 0.04 -0.12 -0.04 2.40 1.40 1xymB1 GLN 755 HG3 -0.53 0.19 0.03 -0.04 2.39 2.04 1xymB1 ASP 756 H -0.09 -0.00 0.07 -0.55 8.40 7.83 1xymB1 ASP 756 HA -0.04 0.00 0.39 -0.75 4.63 4.23 1xymB1 ASP 756 HB2 -0.21 0.22 -0.22 -0.04 2.71 2.47 1xymB1 ASP 756 HB3 -0.12 -0.18 0.17 -0.04 2.70 2.53 1xymB1 LEU 757 H -0.02 0.23 -0.07 -0.55 8.37 7.96 1xymB1 LEU 757 HA 0.08 0.20 0.44 -0.75 4.35 4.32 1xymB1 LEU 757 HB2 -0.01 -0.11 -0.20 -0.04 1.64 1.28 1xymB1 LEU 757 HB3 0.01 0.00 0.00 -0.04 1.64 1.62 1xymB1 LEU 757 HG -0.04 -0.05 -0.15 -0.04 1.64 1.35 1xymB1 LEU 757 HD13 -0.03 -0.03 -0.23 -0.04 0.93 0.60 1xymB1 LEU 757 HD23 0.02 0.04 -0.05 -0.04 0.89 0.87 1xymB1 ARG 758 H 0.09 0.11 0.08 -0.55 8.46 8.18 1xymB1 ARG 758 HA -0.15 0.07 0.40 -0.75 4.34 3.90 1xymB1 ARG 758 HB2 -0.36 0.12 0.05 -0.04 1.90 1.66 1xymB1 ARG 758 HB3 -0.03 -0.01 0.07 -0.04 1.80 1.78 1xymB1 ARG 758 HG2 -0.05 -0.16 -0.02 -0.04 1.67 1.41 1xymB1 ARG 758 HG3 -0.12 0.19 -0.34 -0.04 1.67 1.36 1xymB1 ARG 758 HD2 -0.13 0.14 -0.00 -0.04 3.22 3.19 1xymB1 ARG 758 HD3 -0.03 -0.06 0.02 -0.04 3.22 3.11 1xymB1 PHE 759 H -0.06 0.15 0.06 -0.55 8.34 7.94 1xymB1 PHE 759 HA -0.03 0.04 0.21 -0.75 4.62 4.09 1xymB1 PHE 759 HB2 0.18 0.01 -0.13 -0.04 3.15 3.17 1xymB1 PHE 759 HB3 -0.09 0.08 0.07 -0.04 3.06 3.07 1xymB1 PHE 759 HD2 0.08 0.09 -0.02 -0.04 7.28 7.40 1xymB1 PHE 759 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.33 1xymB1 PHE 759 HZ -0.01 0.06 0.01 -0.04 7.32 7.34 1xymB1 GLY 760 H -0.80 0.15 0.02 -0.55 8.43 7.25 1xymB1 GLY 760 HA2 -0.55 -0.02 0.32 -0.51 4.01 3.25 1xymB1 GLY 760 HA3 -0.35 0.21 0.70 -0.51 4.01 4.06 1xymB1 ALA 761 H -0.15 0.37 -0.62 -0.55 8.40 7.45 1xymB1 ALA 761 HA -0.10 0.13 0.53 -0.75 4.34 4.14 1xymB1 ALA 761 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.28 1xymB1 GLY 762 H -0.06 0.15 0.04 -0.55 8.43 8.02 1xymB1 GLY 762 HA2 -0.05 0.01 0.14 -0.51 4.01 3.61 1xymB1 GLY 762 HA3 -0.06 -0.08 0.55 -0.51 4.01 3.91 1xymB1 ASP 763 H -0.05 0.17 0.21 -0.55 8.40 8.18 1xymB1 ASP 763 HA -0.03 0.10 0.68 -0.75 4.63 4.63 1xymB1 ASP 763 HB2 -0.01 0.09 0.17 -0.04 2.71 2.92 1xymB1 ASP 763 HB3 -0.01 -0.01 0.25 -0.04 2.70 2.89 1xymB1 LEU 764 H -0.06 0.31 0.16 -0.55 8.37 8.24 1xymB1 LEU 764 HA -0.14 0.18 0.32 -0.75 4.35 3.95 1xymB1 LEU 764 HB2 -0.11 0.16 0.08 -0.04 1.64 1.73 1xymB1 LEU 764 HB3 -0.09 -0.08 0.14 -0.04 1.64 1.57 1xymB1 LEU 764 HG -0.14 -0.05 -0.21 -0.04 1.64 1.19 1xymB1 LEU 764 HD13 -0.17 0.02 0.06 -0.04 0.93 0.80 1xymB1 LEU 764 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.73 1xymB1 ARG 765 H -0.04 0.12 -0.01 -0.55 8.46 7.98 1xymB1 ARG 765 HA -0.13 0.15 0.50 -0.75 4.34 4.10 1xymB1 ARG 765 HB2 0.05 -0.04 0.09 -0.04 1.90 1.96 1xymB1 ARG 765 HB3 0.15 0.04 -0.01 -0.04 1.80 1.95 1xymB1 ARG 765 HG2 -0.12 0.01 0.03 -0.04 1.67 1.54 1xymB1 ARG 765 HG3 -0.03 0.03 0.04 -0.04 1.67 1.67 1xymB1 ARG 765 HD2 -0.14 -0.01 0.01 -0.04 3.22 3.04 1xymB1 ARG 765 HD3 -0.20 0.06 -0.01 -0.04 3.22 3.03 1xymB1 ALA 766 H 0.06 0.09 -0.33 -0.55 8.40 7.68 1xymB1 ALA 766 HA 0.30 0.05 0.46 -0.75 4.34 4.40 1xymB1 ALA 766 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 1xymB1 ALA 767 H -0.01 0.39 -0.20 -0.55 8.40 8.03 1xymB1 ALA 767 HA 0.14 -0.01 0.48 -0.75 4.34 4.21 1xymB1 ALA 767 HB3 -0.34 0.06 0.13 -0.04 1.41 1.22 1xymB1 PHE 768 H -0.01 0.42 -0.14 -0.55 8.34 8.06 1xymB1 PHE 768 HA -0.22 0.07 0.50 -0.75 4.62 4.22 1xymB1 PHE 768 HB2 -0.34 0.03 0.13 -0.04 3.15 2.92 1xymB1 PHE 768 HB3 -0.58 0.09 0.23 -0.04 3.06 2.75 1xymB1 PHE 768 HD2 -1.22 0.00 -0.03 -0.04 7.28 5.99 1xymB1 PHE 768 HE2 -1.06 -0.01 -0.22 -0.04 7.38 6.05 1xymB1 PHE 768 HZ -0.62 0.04 -0.03 -0.04 7.32 6.66 1xymB1 TRP 769 H -0.09 0.56 0.00 -0.55 7.97 7.90 1xymB1 TRP 769 HE1 0.03 -0.05 -0.05 -0.04 10.20 10.09 1xymB1 TRP 769 HA -0.21 0.08 0.53 -0.75 4.62 4.27 1xymB1 TRP 769 HB2 0.03 -0.00 0.14 -0.04 3.23 3.36 1xymB1 TRP 769 HB3 0.00 -0.04 0.06 -0.04 3.23 3.22 1xymB1 TRP 769 HD1 0.04 -0.09 -0.16 -0.04 7.22 6.97 1xymB1 TRP 769 HE3 -0.09 -0.00 0.02 -0.04 7.59 7.48 1xymB1 TRP 769 HZ2 -0.03 -0.02 -0.02 -0.04 7.44 7.32 1xymB1 TRP 769 HZ3 -0.03 0.05 -0.03 -0.04 7.13 7.07 1xymB1 TRP 769 HH2 -0.19 0.01 -0.02 -0.04 7.19 6.95 1xymB1 LEU 770 H 0.14 0.44 -0.36 -0.55 8.37 8.05 1xymB1 LEU 770 HA 0.12 -0.01 0.35 -0.75 4.35 4.06 1xymB1 LEU 770 HB2 0.29 -0.07 0.07 -0.04 1.64 1.89 1xymB1 LEU 770 HB3 0.23 0.11 0.18 -0.04 1.64 2.12 1xymB1 LEU 770 HG 0.14 0.06 -0.33 -0.04 1.64 1.47 1xymB1 LEU 770 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 1xymB1 LEU 770 HD23 0.35 -0.01 -0.05 -0.04 0.89 1.13 1xymB1 VAL 771 H -0.01 0.53 -0.07 -0.55 8.24 8.14 1xymB1 VAL 771 HA -0.07 0.03 0.42 -0.75 4.13 3.76 1xymB1 VAL 771 HB -0.23 0.09 0.12 -0.04 2.12 2.06 1xymB1 VAL 771 HG13 -0.36 0.00 -0.15 -0.04 0.97 0.41 1xymB1 VAL 771 HG23 -0.16 0.04 0.06 -0.04 0.95 0.85 1xymB1 ASP 772 H -0.28 0.55 -0.14 -0.55 8.40 7.98 1xymB1 ASP 772 HA -0.12 0.02 0.35 -0.75 4.63 4.13 1xymB1 ASP 772 HB2 -0.60 0.02 0.13 -0.04 2.71 2.22 1xymB1 ASP 772 HB3 -0.11 0.04 0.16 -0.04 2.70 2.75 1xymB1 LEU 773 H 0.03 0.42 -0.35 -0.55 8.37 7.92 1xymB1 LEU 773 HA 0.05 0.02 0.39 -0.75 4.35 4.06 1xymB1 LEU 773 HB2 0.07 0.17 0.18 -0.04 1.64 2.02 1xymB1 LEU 773 HB3 0.03 0.07 0.08 -0.04 1.64 1.78 1xymB1 LEU 773 HG 0.03 -0.05 -0.01 -0.04 1.64 1.56 1xymB1 LEU 773 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 1xymB1 LEU 773 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1xymB1 LEU 774 H 0.03 0.56 -0.05 -0.55 8.37 8.37 1xymB1 LEU 774 HA 0.05 0.01 0.34 -0.75 4.35 4.01 1xymB1 LEU 774 HB2 0.11 0.06 0.14 -0.04 1.64 1.91 1xymB1 LEU 774 HB3 0.16 0.04 -0.01 -0.04 1.64 1.79 1xymB1 LEU 774 HG 0.01 0.11 0.02 -0.04 1.64 1.75 1xymB1 LEU 774 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 1xymB1 LEU 774 HD23 -0.23 -0.02 -0.07 -0.04 0.89 0.53 1xymB1 GLU 775 H 0.05 0.56 -0.15 -0.55 8.60 8.51 1xymB1 GLU 775 HA 0.08 0.11 0.45 -0.75 4.29 4.19 1xymB1 GLU 775 HB2 0.02 0.04 0.09 -0.04 2.09 2.19 1xymB1 GLU 775 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.96 1xymB1 GLU 775 HG2 0.06 0.07 0.05 -0.04 2.34 2.47 1xymB1 GLU 775 HG3 0.05 -0.06 -0.00 -0.04 2.34 2.28 1xymB1 SER 776 H 0.04 0.51 -0.06 -0.55 8.46 8.40 1xymB1 SER 776 HA 0.03 0.08 0.51 -0.75 4.49 4.36 1xymB1 SER 776 HB2 0.04 -0.06 0.09 -0.04 3.95 3.98 1xymB1 SER 776 HB3 0.04 0.04 0.14 -0.04 3.93 4.11 1xymB1 ALA 777 H 0.05 0.56 -0.21 -0.55 8.40 8.26 1xymB1 ALA 777 HA 0.05 0.07 0.58 -0.75 4.34 4.28 1xymB1 ALA 777 HB3 0.06 -0.03 0.06 -0.04 1.41 1.46 1xymB1 GLY 778 H 0.06 0.21 -0.77 -0.55 8.43 7.37 1xymB1 GLY 778 HA2 0.04 0.07 0.28 -0.51 4.01 3.89 1xymB1 GLY 778 HA3 0.03 -0.04 0.34 -0.51 4.01 3.82 1xymB1 TYR 779 H 0.17 0.46 -0.05 -0.55 8.29 8.31 1xymB1 TYR 779 HA 0.00 0.01 0.43 -0.75 4.56 4.25 1xymB1 TYR 779 HB2 0.01 -0.04 0.05 -0.04 3.06 3.04 1xymB1 TYR 779 HB3 0.01 0.03 0.07 -0.04 2.98 3.04 1xymB1 TYR 779 HD2 -0.01 0.05 -0.11 -0.04 7.15 7.05 1xymB1 TYR 779 HE2 -0.05 0.19 -0.32 -0.04 6.85 6.63 1xymB1 GLU 780 H -0.38 0.06 0.16 -0.55 8.60 7.90 1xymB1 GLU 780 HA -0.26 0.27 0.87 -0.75 4.29 4.41 1xymB1 GLU 780 HB2 -0.17 -0.03 0.07 -0.04 2.09 1.92 1xymB1 GLU 780 HB3 -0.18 -0.04 0.12 -0.04 1.99 1.86 1xymB1 GLU 780 HG2 -0.10 0.01 -0.09 -0.04 2.34 2.12 1xymB1 GLU 780 HG3 -0.08 0.26 -0.13 -0.04 2.34 2.35 1xymB1 GLY 781 H -1.89 -0.05 -0.11 -0.55 8.43 5.83 1xymB1 GLY 781 HA2 -0.32 0.13 0.53 -0.51 4.01 3.84 1xymB1 GLY 781 HA3 -0.49 0.02 0.28 -0.51 4.01 3.32 1xymB1 PRO 782 HA -0.16 0.22 0.49 -0.51 4.44 4.49 1xymB1 PRO 782 HB2 -0.19 -0.12 -0.07 -0.04 2.28 1.86 1xymB1 PRO 782 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 1xymB1 PRO 782 HG2 0.13 -0.03 0.00 -0.04 2.03 2.08 1xymB1 PRO 782 HG3 0.02 0.09 0.03 -0.04 2.03 2.14 1xymB1 PRO 782 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 1xymB1 PRO 782 HD3 -0.08 0.18 0.20 -0.04 3.65 3.92 1xymB1 ARG 783 H -0.18 0.63 0.15 -0.55 8.46 8.50 1xymB1 ARG 783 HA -0.23 0.09 0.77 -0.75 4.34 4.21 1xymB1 ARG 783 HB2 -0.22 0.11 0.09 -0.04 1.90 1.84 1xymB1 ARG 783 HB3 -0.46 -0.11 0.05 -0.04 1.80 1.24 1xymB1 ARG 783 HG2 -0.90 -0.07 -0.03 -0.04 1.67 0.63 1xymB1 ARG 783 HG3 -0.17 -0.06 -0.05 -0.04 1.67 1.35 1xymB1 ARG 783 HD2 -0.12 0.15 -0.29 -0.04 3.22 2.91 1xymB1 ARG 783 HD3 -0.38 0.17 -0.06 -0.04 3.22 2.91 1xymB1 HIS 784 H -0.26 0.41 -0.05 -0.55 8.41 7.97 1xymB1 HIS 784 HA -0.34 0.24 0.76 -0.75 4.63 4.53 1xymB1 HIS 784 HB2 -0.07 0.00 -0.12 -0.04 3.26 3.03 1xymB1 HIS 784 HB3 -0.12 0.27 0.10 -0.04 3.20 3.41 1xymB1 HIS 784 HD2 0.06 -0.02 -0.47 -0.04 6.97 6.50 1xymB1 HIS 784 HE1 0.41 -0.08 -0.22 -0.04 7.75 7.82 1xymB1 PHE 785 H -0.61 0.68 0.40 -0.55 8.34 8.25 1xymB1 PHE 785 HA -0.26 0.23 1.10 -0.75 4.62 4.94 1xymB1 PHE 785 HB2 -0.75 -0.00 0.27 -0.04 3.15 2.63 1xymB1 PHE 785 HB3 -0.23 -0.05 0.10 -0.04 3.06 2.84 1xymB1 PHE 785 HD2 -0.85 0.06 -0.01 -0.04 7.28 6.44 1xymB1 PHE 785 HE2 -0.65 -0.02 -0.08 -0.04 7.38 6.59 1xymB1 PHE 785 HZ -0.61 0.05 -0.16 -0.04 7.32 6.55 1xymB1 ASP 786 H -0.01 0.38 -0.00 -0.55 8.40 8.22 1xymB1 ASP 786 HA 0.00 0.10 0.86 -0.75 4.63 4.84 1xymB1 ASP 786 HB2 0.16 -0.00 -0.09 -0.04 2.71 2.74 1xymB1 ASP 786 HB3 0.02 -0.04 0.08 -0.04 2.70 2.71 1xymB1 PHE 787 H 0.14 0.21 -0.09 -0.55 8.34 8.05 1xymB1 PHE 787 HA -0.07 0.12 0.73 -0.75 4.62 4.65 1xymB1 PHE 787 HB2 -0.01 0.21 -0.38 -0.04 3.15 2.92 1xymB1 PHE 787 HB3 0.03 -0.06 -0.24 -0.04 3.06 2.74 1xymB1 PHE 787 HD2 0.04 -0.02 -0.26 -0.04 7.28 7.00 1xymB1 PHE 787 HE2 0.16 -0.02 -0.13 -0.04 7.38 7.35 1xymB1 PHE 787 HZ -0.01 0.02 -0.11 -0.04 7.32 7.17 1xymB1 LYS 788 H -0.15 0.84 0.18 -0.55 8.42 8.74 1xymB1 LYS 788 HA -0.46 0.25 0.82 -0.75 4.32 4.18 1xymB1 LYS 788 HB2 -0.55 0.04 0.07 -0.04 1.87 1.39 1xymB1 LYS 788 HB3 -1.23 0.03 -0.06 -0.04 1.79 0.49 1xymB1 LYS 788 HG2 -0.87 0.09 0.00 -0.04 1.46 0.64 1xymB1 LYS 788 HG3 -0.46 -0.10 -0.39 -0.04 1.46 0.47 1xymB1 LYS 788 HD2 -0.67 0.00 -0.15 -0.04 1.69 0.84 1xymB1 LYS 788 HD3 -2.18 0.00 -0.08 -0.04 1.68 -0.62 1xymB1 LYS 788 HE2 -0.46 -0.01 -0.08 -0.04 2.99 2.41 1xymB1 LYS 788 HE3 -1.02 -0.02 -0.05 -0.04 2.99 1.86 1xymB1 PRO 789 HA 0.16 -0.01 0.49 -0.51 4.44 4.57 1xymB1 PRO 789 HB2 0.04 0.09 0.00 -0.04 2.28 2.37 1xymB1 PRO 789 HB3 0.06 -0.00 0.03 -0.04 2.02 2.06 1xymB1 PRO 789 HG2 -0.15 0.04 0.07 -0.04 2.03 1.95 1xymB1 PRO 789 HG3 0.05 -0.03 0.00 -0.04 2.03 2.01 1xymB1 PRO 789 HD2 -0.07 0.25 0.14 -0.04 3.68 3.96 1xymB1 PRO 789 HD3 -0.91 0.08 -0.19 -0.04 3.65 2.59 1xymB1 PRO 790 HA 0.32 0.06 0.45 -0.51 4.44 4.76 1xymB1 PRO 790 HB2 0.09 -0.05 0.06 -0.04 2.28 2.34 1xymB1 PRO 790 HB3 0.12 0.01 0.11 -0.04 2.02 2.22 1xymB1 PRO 790 HG2 0.08 -0.00 0.09 -0.04 2.03 2.16 1xymB1 PRO 790 HG3 0.11 0.08 0.10 -0.04 2.03 2.28 1xymB1 PRO 790 HD2 0.11 0.05 0.22 -0.04 3.68 4.02 1xymB1 PRO 790 HD3 0.14 0.22 0.28 -0.04 3.65 4.26 1xymB1 ARG 791 H 0.24 0.14 0.12 -0.55 8.46 8.41 1xymB1 ARG 791 HA -0.13 0.24 0.41 -0.75 4.34 4.11 1xymB1 ARG 791 HB2 -0.26 0.04 0.16 -0.04 1.90 1.80 1xymB1 ARG 791 HB3 -0.26 -0.00 0.12 -0.04 1.80 1.61 1xymB1 ARG 791 HG2 0.05 -0.14 -0.05 -0.04 1.67 1.48 1xymB1 ARG 791 HG3 -0.04 0.02 -0.24 -0.04 1.67 1.36 1xymB1 ARG 791 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 1xymB1 ARG 791 HD3 0.05 -0.10 -0.05 -0.04 3.22 3.08 1xymB1 THR 792 H 0.05 -0.03 -0.49 -0.55 8.28 7.26 1xymB1 THR 792 HA -0.01 0.13 0.60 -0.75 4.39 4.35 1xymB1 THR 792 HB 0.01 0.00 0.02 -0.04 4.32 4.31 1xymB1 THR 792 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1xymB1 GLU 793 H 0.00 0.41 -0.40 -0.55 8.60 8.07 1xymB1 GLU 793 HA -0.01 0.02 0.65 -0.75 4.29 4.20 1xymB1 GLU 793 HB2 -0.01 0.20 -0.07 -0.04 2.09 2.17 1xymB1 GLU 793 HB3 -0.02 -0.15 -0.04 -0.04 1.99 1.74 1xymB1 GLU 793 HG2 0.04 -0.00 -0.06 -0.04 2.34 2.28 1xymB1 GLU 793 HG3 0.04 0.01 -0.07 -0.04 2.34 2.27 1xymB1 ASP 794 H -0.02 0.04 0.15 -0.55 8.40 8.02 1xymB1 ASP 794 HA -0.06 0.38 0.85 -0.75 4.63 5.04 1xymB1 ASP 794 HB2 -0.02 -0.05 0.24 -0.04 2.71 2.84 1xymB1 ASP 794 HB3 -0.02 0.15 0.13 -0.04 2.70 2.91 1xymB1 ILE 795 H -0.05 0.21 0.15 -0.55 8.25 8.01 1xymB1 ILE 795 HA -0.23 0.18 0.42 -0.75 4.18 3.80 1xymB1 ILE 795 HB -0.05 0.09 0.14 -0.04 1.89 2.02 1xymB1 ILE 795 HG12 0.10 0.02 0.00 -0.04 1.49 1.58 1xymB1 ILE 795 HG13 0.04 -0.03 -0.06 -0.04 1.21 1.12 1xymB1 ILE 795 HG23 0.06 0.00 -0.00 -0.04 0.93 0.94 1xymB1 ILE 795 HD13 -0.39 0.02 0.04 -0.04 0.88 0.50 1xymB1 ASP 796 H 0.01 0.09 -0.16 -0.55 8.40 7.79 1xymB1 ASP 796 HA 0.19 0.15 0.60 -0.75 4.63 4.81 1xymB1 ASP 796 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 1xymB1 ASP 796 HB3 0.08 0.06 0.02 -0.04 2.70 2.82 1xymB1 GLY 797 H -0.01 0.08 -0.24 -0.55 8.43 7.70 1xymB1 GLY 797 HA2 0.02 0.05 0.43 -0.51 4.01 4.00 1xymB1 GLY 797 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 1xymB1 VAL 798 H -0.14 0.34 -0.37 -0.55 8.24 7.51 1xymB1 VAL 798 HA -0.11 0.03 0.40 -0.75 4.13 3.70 1xymB1 VAL 798 HB -0.62 0.12 0.19 -0.04 2.12 1.77 1xymB1 VAL 798 HG13 -0.80 0.01 -0.04 -0.04 0.97 0.10 1xymB1 VAL 798 HG23 -0.19 0.07 -0.09 -0.04 0.95 0.70 1xymB1 TRP 799 H -0.22 0.40 -0.13 -0.55 7.97 7.47 1xymB1 TRP 799 HE1 -0.01 -0.06 -0.03 -0.04 10.20 10.06 1xymB1 TRP 799 HA -0.04 0.04 0.43 -0.75 4.62 4.30 1xymB1 TRP 799 HB2 -0.01 0.05 0.14 -0.04 3.23 3.37 1xymB1 TRP 799 HB3 -0.03 0.02 0.06 -0.04 3.23 3.24 1xymB1 TRP 799 HD1 -0.01 -0.05 0.01 -0.04 7.22 7.13 1xymB1 TRP 799 HE3 -0.11 -0.02 -0.05 -0.04 7.59 7.37 1xymB1 TRP 799 HZ2 -0.01 -0.04 -0.08 -0.04 7.44 7.28 1xymB1 TRP 799 HZ3 -0.13 -0.00 -0.07 -0.04 7.13 6.88 1xymB1 TRP 799 HH2 -0.02 -0.05 -0.08 -0.04 7.19 7.00 1xymB1 ALA 800 H 0.12 0.50 -0.17 -0.55 8.40 8.31 1xymB1 ALA 800 HA 0.08 0.07 0.48 -0.75 4.34 4.21 1xymB1 ALA 800 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1xymB1 SER 801 H 0.06 0.54 -0.24 -0.55 8.46 8.28 1xymB1 SER 801 HA 0.00 -0.01 0.41 -0.75 4.49 4.14 1xymB1 SER 801 HB2 0.10 0.19 0.18 -0.04 3.95 4.38 1xymB1 SER 801 HB3 0.25 0.12 0.14 -0.04 3.93 4.41 1xymB1 ALA 802 H 0.12 0.49 -0.09 -0.55 8.40 8.37 1xymB1 ALA 802 HA -0.20 -0.02 0.47 -0.75 4.34 3.84 1xymB1 ALA 802 HB3 -0.06 0.04 0.10 -0.04 1.41 1.44 1xymB1 ALA 803 H 0.03 0.52 -0.18 -0.55 8.40 8.23 1xymB1 ALA 803 HA -0.01 0.07 0.46 -0.75 4.34 4.11 1xymB1 ALA 803 HB3 0.02 0.05 0.15 -0.04 1.41 1.59 1xymB1 GLY 804 H -0.07 0.45 -0.25 -0.55 8.43 8.02 1xymB1 GLY 804 HA2 -0.08 -0.00 0.36 -0.51 4.01 3.77 1xymB1 GLY 804 HA3 -0.10 0.03 0.29 -0.51 4.01 3.72 1xymB1 CYS 805 H -0.34 0.38 -0.35 -0.55 8.50 7.64 1xymB1 CYS 805 HA -0.36 0.03 0.43 -0.75 4.58 3.93 1xymB1 CYS 805 HB2 -0.98 0.22 0.20 -0.04 2.97 2.37 1xymB1 CYS 805 HB3 -2.52 -0.04 0.02 -0.04 2.97 0.38 1xymB1 MET 806 H -0.44 0.40 -0.08 -0.55 8.47 7.80 1xymB1 MET 806 HA -0.91 0.02 0.38 -0.75 4.52 3.25 1xymB1 MET 806 HB2 -0.15 0.16 0.21 -0.04 2.15 2.32 1xymB1 MET 806 HB3 -0.24 0.02 0.05 -0.04 2.03 1.82 1xymB1 MET 806 HG2 -0.85 -0.05 -0.00 -0.04 2.63 1.68 1xymB1 MET 806 HG3 -0.16 0.04 0.06 -0.04 2.56 2.45 1xymB1 MET 806 HE3 0.12 0.06 -0.10 -0.04 2.10 2.15 1xymB1 ARG 807 H -0.10 0.58 0.02 -0.55 8.46 8.40 1xymB1 ARG 807 HA 0.07 0.13 0.47 -0.75 4.34 4.25 1xymB1 ARG 807 HB2 0.00 0.07 0.12 -0.04 1.90 2.06 1xymB1 ARG 807 HB3 -0.06 0.02 0.12 -0.04 1.80 1.85 1xymB1 ARG 807 HG2 -0.10 -0.04 -0.25 -0.04 1.67 1.24 1xymB1 ARG 807 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1xymB1 ARG 807 HD2 0.03 0.03 -0.00 -0.04 3.22 3.24 1xymB1 ARG 807 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1xymB1 ASN 808 H -0.06 0.57 -0.27 -0.55 8.53 8.22 1xymB1 ASN 808 HD21 -0.12 -0.16 -0.04 -0.04 7.03 6.66 1xymB1 ASN 808 HD22 -0.15 0.55 0.12 -0.04 7.74 8.22 1xymB1 ASN 808 HA -0.10 -0.01 0.36 -0.75 4.76 4.26 1xymB1 ASN 808 HB2 -0.05 0.18 0.05 -0.04 2.88 3.02 1xymB1 ASN 808 HB3 -0.19 -0.16 -0.02 -0.04 2.79 2.38 1xymB1 TYR 809 H 0.26 0.49 -0.18 -0.55 8.29 8.30 1xymB1 TYR 809 HA 0.44 -0.05 0.38 -0.75 4.56 4.58 1xymB1 TYR 809 HB2 0.27 0.01 0.10 -0.04 3.06 3.39 1xymB1 TYR 809 HB3 0.23 0.17 0.14 -0.04 2.98 3.48 1xymB1 TYR 809 HD2 0.04 -0.01 -0.19 -0.04 7.15 6.95 1xymB1 TYR 809 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.76 1xymB1 LEU 810 H 0.28 0.63 -0.14 -0.55 8.37 8.60 1xymB1 LEU 810 HA 0.35 -0.00 0.26 -0.75 4.35 4.21 1xymB1 LEU 810 HB2 0.27 0.11 0.11 -0.04 1.64 2.08 1xymB1 LEU 810 HB3 0.35 -0.06 0.01 -0.04 1.64 1.90 1xymB1 LEU 810 HG 0.51 0.13 0.01 -0.04 1.64 2.25 1xymB1 LEU 810 HD13 0.31 0.00 -0.40 -0.04 0.93 0.80 1xymB1 LEU 810 HD23 0.33 -0.02 -0.06 -0.04 0.89 1.10 1xymB1 ILE 811 H -0.07 0.55 -0.16 -0.55 8.25 8.03 1xymB1 ILE 811 HA -0.28 0.05 0.49 -0.75 4.18 3.69 1xymB1 ILE 811 HB -0.21 0.03 0.14 -0.04 1.89 1.81 1xymB1 ILE 811 HG12 -1.71 -0.03 0.02 -0.04 1.49 -0.27 1xymB1 ILE 811 HG13 -0.62 0.21 0.08 -0.04 1.21 0.83 1xymB1 ILE 811 HG23 -0.22 -0.02 -0.04 -0.04 0.93 0.61 1xymB1 ILE 811 HD13 -0.29 -0.03 -0.04 -0.04 0.88 0.48 1xymB1 LEU 812 H -0.04 0.64 -0.04 -0.55 8.37 8.38 1xymB1 LEU 812 HA 0.03 -0.00 0.44 -0.75 4.35 4.06 1xymB1 LEU 812 HB2 -0.09 0.13 0.16 -0.04 1.64 1.80 1xymB1 LEU 812 HB3 -0.06 -0.10 0.05 -0.04 1.64 1.49 1xymB1 LEU 812 HG -0.09 0.22 0.11 -0.04 1.64 1.84 1xymB1 LEU 812 HD13 -0.18 -0.04 -0.18 -0.04 0.93 0.49 1xymB1 LEU 812 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.79 1xymB1 LYS 813 H -0.03 0.61 -0.21 -0.55 8.42 8.24 1xymB1 LYS 813 HA -0.07 -0.04 0.37 -0.75 4.32 3.82 1xymB1 LYS 813 HB2 0.04 0.06 0.06 -0.04 1.87 2.00 1xymB1 LYS 813 HB3 0.14 0.14 0.10 -0.04 1.79 2.12 1xymB1 LYS 813 HG2 0.08 -0.05 -0.13 -0.04 1.46 1.32 1xymB1 LYS 813 HG3 0.09 -0.03 0.01 -0.04 1.46 1.48 1xymB1 LYS 813 HD2 0.30 0.01 -0.04 -0.04 1.69 1.92 1xymB1 LYS 813 HD3 0.17 0.02 -0.04 -0.04 1.68 1.78 1xymB1 LYS 813 HE2 0.08 -0.04 -0.05 -0.04 2.99 2.94 1xymB1 LYS 813 HE3 0.11 0.01 -0.03 -0.04 2.99 3.05 1xymB1 GLU 814 H 0.10 0.44 -0.21 -0.55 8.60 8.38 1xymB1 GLU 814 HA 0.10 0.01 0.45 -0.75 4.29 4.10 1xymB1 GLU 814 HB2 0.22 0.03 0.16 -0.04 2.09 2.46 1xymB1 GLU 814 HB3 0.19 0.20 0.25 -0.04 1.99 2.59 1xymB1 GLU 814 HG2 0.14 -0.03 -0.36 -0.04 2.34 2.05 1xymB1 GLU 814 HG3 0.13 -0.05 0.03 -0.04 2.34 2.40 1xymB1 ARG 815 H 0.09 0.52 -0.09 -0.55 8.46 8.43 1xymB1 ARG 815 HA 0.15 0.05 0.49 -0.75 4.34 4.28 1xymB1 ARG 815 HB2 0.20 -0.01 0.09 -0.04 1.90 2.14 1xymB1 ARG 815 HB3 0.13 -0.02 -0.12 -0.04 1.80 1.75 1xymB1 ARG 815 HG2 0.05 0.21 0.10 -0.04 1.67 1.99 1xymB1 ARG 815 HG3 -0.00 0.05 0.08 -0.04 1.67 1.76 1xymB1 ARG 815 HD2 0.05 0.25 0.11 -0.04 3.22 3.59 1xymB1 ARG 815 HD3 0.11 -0.10 -0.01 -0.04 3.22 3.18 1xymB1 ALA 816 H 0.06 0.62 -0.09 -0.55 8.40 8.44 1xymB1 ALA 816 HA 0.03 -0.00 0.56 -0.75 4.34 4.17 1xymB1 ALA 816 HB3 -0.35 0.02 0.08 -0.04 1.41 1.12 1xymB1 ALA 817 H 0.03 0.57 -0.10 -0.55 8.40 8.35 1xymB1 ALA 817 HA 0.03 0.01 0.41 -0.75 4.34 4.04 1xymB1 ALA 817 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1xymB1 ALA 818 H 0.07 0.55 -0.16 -0.55 8.40 8.33 1xymB1 ALA 818 HA 0.04 0.01 0.40 -0.75 4.34 4.04 1xymB1 ALA 818 HB3 0.16 0.03 0.10 -0.04 1.41 1.65 1xymB1 PHE 819 H 0.05 0.51 -0.25 -0.55 8.34 8.10 1xymB1 PHE 819 HA -0.95 -0.06 0.48 -0.75 4.62 3.34 1xymB1 PHE 819 HB2 -0.12 0.00 0.13 -0.04 3.15 3.13 1xymB1 PHE 819 HB3 -0.01 0.17 0.25 -0.04 3.06 3.43 1xymB1 PHE 819 HD2 0.07 0.05 -0.07 -0.04 7.28 7.29 1xymB1 PHE 819 HE2 0.24 -0.02 -0.10 -0.04 7.38 7.46 1xymB1 PHE 819 HZ 0.28 -0.03 -0.06 -0.04 7.32 7.47 1xymB1 ARG 820 H 0.05 0.60 -0.02 -0.55 8.46 8.54 1xymB1 ARG 820 HA -0.32 -0.01 0.48 -0.75 4.34 3.74 1xymB1 ARG 820 HB2 0.00 0.10 0.08 -0.04 1.90 2.03 1xymB1 ARG 820 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 1xymB1 ARG 820 HG2 0.22 0.08 0.07 -0.04 1.67 2.00 1xymB1 ARG 820 HG3 0.08 0.01 0.00 -0.04 1.67 1.72 1xymB1 ARG 820 HD2 0.05 -0.00 0.00 -0.04 3.22 3.23 1xymB1 ARG 820 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1xymB1 ALA 821 H -0.07 0.44 -0.32 -0.55 8.40 7.90 1xymB1 ALA 821 HA -0.04 0.08 0.57 -0.75 4.34 4.20 1xymB1 ALA 821 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 1xymB1 ASP 822 H -0.13 0.31 -0.35 -0.55 8.40 7.69 1xymB1 ASP 822 HA 0.02 0.10 0.60 -0.75 4.63 4.60 1xymB1 ASP 822 HB2 0.07 0.20 0.16 -0.04 2.71 3.11 1xymB1 ASP 822 HB3 -0.08 0.14 0.21 -0.04 2.70 2.93 1xymB1 PRO 823 HA -0.01 0.11 0.40 -0.51 4.44 4.42 1xymB1 PRO 823 HB2 0.01 -0.03 0.11 -0.04 2.28 2.33 1xymB1 PRO 823 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1xymB1 PRO 823 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1xymB1 PRO 823 HG3 0.00 0.12 0.13 -0.04 2.03 2.24 1xymB1 PRO 823 HD2 0.03 0.02 0.25 -0.04 3.68 3.93 1xymB1 PRO 823 HD3 0.01 0.34 0.35 -0.04 3.65 4.31 1xymB1 GLU 824 H 0.02 0.18 -0.12 -0.55 8.60 8.14 1xymB1 GLU 824 HA 0.02 0.06 0.34 -0.75 4.29 3.95 1xymB1 GLU 824 HB2 0.04 0.02 0.10 -0.04 2.09 2.20 1xymB1 GLU 824 HB3 0.06 0.04 0.01 -0.04 1.99 2.07 1xymB1 GLU 824 HG2 0.05 0.00 -0.10 -0.04 2.34 2.26 1xymB1 GLU 824 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 1xymB1 VAL 825 H -0.01 0.23 -0.36 -0.55 8.24 7.55 1xymB1 VAL 825 HA -0.01 -0.01 0.52 -0.75 4.13 3.87 1xymB1 VAL 825 HB -0.25 0.30 0.18 -0.04 2.12 2.31 1xymB1 VAL 825 HG13 -0.75 0.01 -0.13 -0.04 0.97 0.07 1xymB1 VAL 825 HG23 -0.05 -0.04 0.03 -0.04 0.95 0.85 1xymB1 GLN 826 H -0.06 0.52 -0.08 -0.55 8.47 8.31 1xymB1 GLN 826 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.82 1xymB1 GLN 826 HE22 -0.04 0.36 0.06 -0.04 7.69 8.02 1xymB1 GLN 826 HA -0.05 0.04 0.39 -0.75 4.36 3.99 1xymB1 GLN 826 HB2 -0.02 0.07 0.14 -0.04 2.15 2.30 1xymB1 GLN 826 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 1xymB1 GLN 826 HG2 -0.05 -0.02 0.02 -0.04 2.40 2.31 1xymB1 GLN 826 HG3 -0.08 0.16 -0.05 -0.04 2.39 2.37 1xymB1 GLU 827 H -0.00 0.49 -0.23 -0.55 8.60 8.30 1xymB1 GLU 827 HA 0.01 0.03 0.50 -0.75 4.29 4.08 1xymB1 GLU 827 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 1xymB1 GLU 827 HB3 0.01 0.13 0.15 -0.04 1.99 2.24 1xymB1 GLU 827 HG2 0.02 -0.02 -0.19 -0.04 2.34 2.10 1xymB1 GLU 827 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1xymB1 ALA 828 H 0.02 0.50 -0.10 -0.55 8.40 8.28 1xymB1 ALA 828 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 1xymB1 ALA 828 HB3 0.08 0.03 0.14 -0.04 1.41 1.61 1xymB1 LEU 829 H 0.03 0.62 -0.22 -0.55 8.37 8.25 1xymB1 LEU 829 HA 0.08 0.01 0.39 -0.75 4.35 4.09 1xymB1 LEU 829 HB2 0.01 0.18 0.15 -0.04 1.64 1.94 1xymB1 LEU 829 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 1xymB1 LEU 829 HG 0.01 0.10 0.02 -0.04 1.64 1.73 1xymB1 LEU 829 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 1xymB1 LEU 829 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1xymB1 ARG 830 H 0.02 0.52 -0.15 -0.55 8.46 8.31 1xymB1 ARG 830 HA 0.03 -0.13 0.55 -0.75 4.34 4.04 1xymB1 ARG 830 HB2 0.02 0.19 0.25 -0.04 1.90 2.32 1xymB1 ARG 830 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 1xymB1 ARG 830 HG2 0.02 -0.11 0.08 -0.04 1.67 1.61 1xymB1 ARG 830 HG3 0.01 0.30 0.14 -0.04 1.67 2.08 1xymB1 ARG 830 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1xymB1 ARG 830 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1xymB1 ALA 831 H 0.03 0.58 -0.10 -0.55 8.40 8.36 1xymB1 ALA 831 HA 0.01 0.00 0.42 -0.75 4.34 4.02 1xymB1 ALA 831 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 1xymB1 SER 832 H 0.07 0.38 -0.33 -0.55 8.46 8.04 1xymB1 SER 832 HA -0.01 0.26 0.70 -0.75 4.49 4.69 1xymB1 SER 832 HB2 0.21 -0.04 0.10 -0.04 3.95 4.17 1xymB1 SER 832 HB3 0.50 -0.10 0.16 -0.04 3.93 4.44 1xymB1 ARG 833 H 0.05 0.39 -0.48 -0.55 8.46 7.87 1xymB1 ARG 833 HA 0.04 0.01 0.38 -0.75 4.34 4.01 1xymB1 ARG 833 HB2 0.04 0.18 -0.23 -0.04 1.90 1.85 1xymB1 ARG 833 HB3 0.04 -0.13 0.20 -0.04 1.80 1.87 1xymB1 ARG 833 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.59 1xymB1 ARG 833 HG3 0.02 -0.00 0.05 -0.04 1.67 1.69 1xymB1 ARG 833 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1xymB1 ARG 833 HD3 0.00 -0.04 -0.38 -0.04 3.22 2.76 1xymB1 LEU 834 H 0.07 0.54 -0.10 -0.55 8.37 8.33 1xymB1 LEU 834 HA 0.04 0.10 0.58 -0.75 4.35 4.31 1xymB1 LEU 834 HB2 0.05 0.08 0.07 -0.04 1.64 1.80 1xymB1 LEU 834 HB3 0.03 0.01 -0.00 -0.04 1.64 1.63 1xymB1 LEU 834 HG 0.08 0.08 -0.12 -0.04 1.64 1.65 1xymB1 LEU 834 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.96 1xymB1 LEU 834 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1xymB1 ASP 835 H 0.03 0.13 -0.17 -0.55 8.40 7.85 1xymB1 ASP 835 HA 0.02 0.13 0.57 -0.75 4.63 4.59 1xymB1 ASP 835 HB2 0.02 0.04 0.00 -0.04 2.71 2.73 1xymB1 ASP 835 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 1xymB1 GLU 836 H 0.03 0.10 -0.24 -0.55 8.60 7.93 1xymB1 GLU 836 HA 0.02 0.05 0.42 -0.75 4.29 4.03 1xymB1 GLU 836 HB2 0.03 0.15 0.08 -0.04 2.09 2.31 1xymB1 GLU 836 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1xymB1 GLU 836 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 1xymB1 GLU 836 HG3 0.02 -0.05 0.04 -0.04 2.34 2.32 1xymB1 LEU 837 H 0.02 0.28 -0.36 -0.55 8.37 7.77 1xymB1 LEU 837 HA 0.01 0.03 0.51 -0.75 4.35 4.14 1xymB1 LEU 837 HB2 0.02 0.02 0.14 -0.04 1.64 1.79 1xymB1 LEU 837 HB3 0.01 0.18 0.10 -0.04 1.64 1.89 1xymB1 LEU 837 HG -0.02 0.00 -0.05 -0.04 1.64 1.53 1xymB1 LEU 837 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.91 1xymB1 LEU 837 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1xymB1 ALA 838 H 0.01 0.33 -0.36 -0.55 8.40 7.83 1xymB1 ALA 838 HA 0.02 0.06 0.43 -0.75 4.34 4.10 1xymB1 ALA 838 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 1xymB1 GLN 839 H 0.01 0.16 -0.38 -0.55 8.47 7.72 1xymB1 GLN 839 HE21 0.02 -0.07 -0.00 -0.04 6.97 6.87 1xymB1 GLN 839 HE22 0.01 0.07 -0.01 -0.04 7.69 7.72 1xymB1 GLN 839 HA 0.01 0.03 0.58 -0.75 4.36 4.23 1xymB1 GLN 839 HB2 0.01 0.20 0.09 -0.04 2.15 2.41 1xymB1 GLN 839 HB3 0.01 0.02 -0.05 -0.04 2.02 1.97 1xymB1 GLN 839 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1xymB1 GLN 839 HG3 0.01 0.03 -0.00 -0.04 2.39 2.39 1xymB1 PRO 840 HA 0.01 0.03 0.50 -0.51 4.44 4.47 1xymB1 PRO 840 HB2 0.01 -0.16 0.04 -0.04 2.28 2.12 1xymB1 PRO 840 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1xymB1 PRO 840 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 1xymB1 PRO 840 HG3 0.02 0.12 0.10 -0.04 2.03 2.22 1xymB1 PRO 840 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 1xymB1 PRO 840 HD3 0.01 0.30 0.30 -0.04 3.65 4.23 1xymB1 THR 841 H 0.00 0.15 0.16 -0.55 8.28 8.04 1xymB1 THR 841 HA -0.01 0.18 0.50 -0.75 4.39 4.30 1xymB1 THR 841 HB -0.01 -0.09 0.08 -0.04 4.32 4.26 1xymB1 THR 841 HG23 -0.03 -0.00 -0.08 -0.04 1.22 1.07 1xymB1 ALA 842 H -0.00 0.07 -0.24 -0.55 8.40 7.69 1xymB1 ALA 842 HA -0.01 0.17 0.59 -0.75 4.34 4.34 1xymB1 ALA 842 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 1xymB1 ALA 843 H 0.00 0.30 -0.09 -0.55 8.40 8.06 1xymB1 ALA 843 HA 0.00 0.12 0.61 -0.75 4.34 4.32 1xymB1 ALA 843 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 1xymB1 ASP 844 H -0.00 0.10 -0.20 -0.55 8.40 7.74 1xymB1 ASP 844 HA 0.00 0.17 0.40 -0.75 4.63 4.44 1xymB1 ASP 844 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.65 1xymB1 ASP 844 HB3 0.00 0.02 0.11 -0.04 2.70 2.79 1xymB1 GLY 845 H -0.00 0.30 -0.77 -0.55 8.43 7.42 1xymB1 GLY 845 HA2 -0.00 0.10 0.31 -0.51 4.01 3.91 1xymB1 GLY 845 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 1xymB1 VAL 846 H -0.01 0.19 0.15 -0.55 8.24 8.02 1xymB1 VAL 846 HA -0.02 0.10 0.26 -0.75 4.13 3.72 1xymB1 VAL 846 HB -0.01 0.03 0.16 -0.04 2.12 2.25 1xymB1 VAL 846 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 1xymB1 VAL 846 HG23 -0.03 0.02 0.02 -0.04 0.95 0.92 1xymB1 GLN 847 H -0.01 0.12 -0.05 -0.55 8.47 7.99 1xymB1 GLN 847 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 1xymB1 GLN 847 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1xymB1 GLN 847 HA -0.01 0.09 0.46 -0.75 4.36 4.14 1xymB1 GLN 847 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.23 1xymB1 GLN 847 HB3 -0.00 0.07 0.01 -0.04 2.02 2.06 1xymB1 GLN 847 HG2 -0.00 0.03 0.03 -0.04 2.40 2.42 1xymB1 GLN 847 HG3 -0.01 0.03 0.04 -0.04 2.39 2.41 1xymB1 GLU 848 H -0.01 0.23 -0.25 -0.55 8.60 8.03 1xymB1 GLU 848 HA -0.00 0.06 0.34 -0.75 4.29 3.94 1xymB1 GLU 848 HB2 -0.00 0.16 -0.05 -0.04 2.09 2.16 1xymB1 GLU 848 HB3 0.00 -0.03 -0.08 -0.04 1.99 1.85 1xymB1 GLU 848 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1xymB1 GLU 848 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1xymB1 LEU 849 H -0.01 0.35 -0.28 -0.55 8.37 7.88 1xymB1 LEU 849 HA -0.01 0.03 0.37 -0.75 4.35 3.98 1xymB1 LEU 849 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.58 1xymB1 LEU 849 HB3 -0.02 0.06 0.09 -0.04 1.64 1.72 1xymB1 LEU 849 HG -0.04 0.02 -0.33 -0.04 1.64 1.25 1xymB1 LEU 849 HD13 -0.04 0.00 0.02 -0.04 0.93 0.88 1xymB1 LEU 849 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.72 1xymB1 LEU 850 H -0.02 0.53 -0.13 -0.55 8.37 8.21 1xymB1 LEU 850 HA -0.03 0.05 0.48 -0.75 4.35 4.10 1xymB1 LEU 850 HB2 -0.02 0.09 0.13 -0.04 1.64 1.80 1xymB1 LEU 850 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 1xymB1 LEU 850 HG -0.03 0.14 0.07 -0.04 1.64 1.78 1xymB1 LEU 850 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1xymB1 LEU 850 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 1xymB1 ALA 851 H -0.00 0.38 -0.31 -0.55 8.40 7.92 1xymB1 ALA 851 HA 0.01 0.04 0.50 -0.75 4.34 4.14 1xymB1 ALA 851 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1xymB1 ASP 852 H 0.01 0.32 -0.65 -0.55 8.40 7.53 1xymB1 ASP 852 HA 0.02 0.05 0.74 -0.75 4.63 4.69 1xymB1 ASP 852 HB2 0.01 0.19 0.08 -0.04 2.71 2.94 1xymB1 ASP 852 HB3 0.01 0.12 0.22 -0.04 2.70 3.01 1xymB1 ARG 853 H 0.04 0.31 0.22 -0.55 8.46 8.47 1xymB1 ARG 853 HA 0.08 0.08 0.36 -0.75 4.34 4.11 1xymB1 ARG 853 HB2 0.04 0.03 0.10 -0.04 1.90 2.03 1xymB1 ARG 853 HB3 0.05 -0.05 0.04 -0.04 1.80 1.79 1xymB1 ARG 853 HG2 0.05 0.00 0.03 -0.04 1.67 1.71 1xymB1 ARG 853 HG3 0.03 0.13 0.08 -0.04 1.67 1.88 1xymB1 ARG 853 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 1xymB1 ARG 853 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1xymB1 THR 854 H 0.05 0.14 -0.20 -0.55 8.28 7.72 1xymB1 THR 854 HA 0.10 0.09 0.25 -0.75 4.39 4.08 1xymB1 THR 854 HB 0.10 0.06 0.03 -0.04 4.32 4.47 1xymB1 THR 854 HG23 0.04 -0.00 0.01 -0.04 1.22 1.23 1xymB1 ALA 855 H 0.06 0.19 -0.54 -0.55 8.40 7.57 1xymB1 ALA 855 HA -0.09 0.10 0.41 -0.75 4.34 4.00 1xymB1 ALA 855 HB3 -0.01 0.06 0.08 -0.04 1.41 1.50 1xymB1 PHE 856 H 0.16 0.17 -0.30 -0.55 8.34 7.81 1xymB1 PHE 856 HA 0.02 0.22 0.86 -0.75 4.62 4.96 1xymB1 PHE 856 HB2 -0.02 0.08 -0.23 -0.04 3.15 2.94 1xymB1 PHE 856 HB3 0.01 -0.11 0.12 -0.04 3.06 3.04 1xymB1 PHE 856 HD2 -0.00 0.04 0.03 -0.04 7.28 7.31 1xymB1 PHE 856 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1xymB1 PHE 856 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 1xymB1 GLU 857 H 0.19 0.14 0.20 -0.55 8.60 8.58 1xymB1 GLU 857 HA -0.20 0.11 0.46 -0.75 4.29 3.92 1xymB1 GLU 857 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1xymB1 GLU 857 HB3 0.05 0.01 0.13 -0.04 1.99 2.14 1xymB1 GLU 857 HG2 0.08 -0.04 0.18 -0.04 2.34 2.52 1xymB1 GLU 857 HG3 0.07 0.01 0.05 -0.04 2.34 2.43 1xymB1 ASP 858 H 0.06 0.55 -0.03 -0.55 8.40 8.44 1xymB1 ASP 858 HA -0.00 0.24 0.94 -0.75 4.63 5.06 1xymB1 ASP 858 HB2 0.05 -0.02 -0.21 -0.04 2.71 2.49 1xymB1 ASP 858 HB3 0.03 -0.02 0.10 -0.04 2.70 2.76 1xymB1 PHE 859 H 0.12 0.25 -0.54 -0.55 8.34 7.61 1xymB1 PHE 859 HA -0.01 0.10 0.48 -0.75 4.62 4.43 1xymB1 PHE 859 HB2 0.02 0.07 -0.29 -0.04 3.15 2.91 1xymB1 PHE 859 HB3 -0.04 0.03 -0.03 -0.04 3.06 2.98 1xymB1 PHE 859 HD2 0.01 0.04 -0.05 -0.04 7.28 7.24 1xymB1 PHE 859 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.28 1xymB1 PHE 859 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 1xymB1 ASP 860 H -0.53 0.21 0.13 -0.55 8.40 7.66 1xymB1 ASP 860 HA -0.22 0.11 0.75 -0.75 4.63 4.52 1xymB1 ASP 860 HB2 -0.18 0.13 0.13 -0.04 2.71 2.75 1xymB1 ASP 860 HB3 -0.30 -0.02 0.24 -0.04 2.70 2.59 1xymB1 VAL 861 H -0.20 0.39 0.12 -0.55 8.24 8.00 1xymB1 VAL 861 HA -0.16 0.12 0.37 -0.75 4.13 3.71 1xymB1 VAL 861 HB -0.06 -0.03 0.18 -0.04 2.12 2.17 1xymB1 VAL 861 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 1xymB1 VAL 861 HG23 0.17 0.05 -0.01 -0.04 0.95 1.11 1xymB1 ASP 862 H -0.11 0.11 -0.03 -0.55 8.40 7.82 1xymB1 ASP 862 HA -0.05 0.13 0.47 -0.75 4.63 4.43 1xymB1 ASP 862 HB2 -0.07 -0.02 0.09 -0.04 2.71 2.67 1xymB1 ASP 862 HB3 -0.05 0.06 0.02 -0.04 2.70 2.69 1xymB1 ALA 863 H -0.14 0.05 -0.24 -0.55 8.40 7.53 1xymB1 ALA 863 HA -0.07 0.08 0.39 -0.75 4.34 3.98 1xymB1 ALA 863 HB3 -0.11 0.03 0.05 -0.04 1.41 1.34 1xymB1 ALA 864 H -0.20 0.30 -0.32 -0.55 8.40 7.63 1xymB1 ALA 864 HA -0.04 0.07 0.43 -0.75 4.34 4.05 1xymB1 ALA 864 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1xymB1 ALA 865 H -0.05 0.35 -0.15 -0.55 8.40 8.00 1xymB1 ALA 865 HA 0.00 0.05 0.32 -0.75 4.34 3.97 1xymB1 ALA 865 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1xymB1 ALA 866 H -0.04 0.31 -0.39 -0.55 8.40 7.74 1xymB1 ALA 866 HA -0.03 0.06 0.53 -0.75 4.34 4.15 1xymB1 ALA 866 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 1xymB1 ARG 867 H -0.03 0.40 -0.42 -0.55 8.46 7.86 1xymB1 ARG 867 HA -0.04 -0.04 0.51 -0.75 4.34 4.01 1xymB1 ARG 867 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 1xymB1 ARG 867 HB3 -0.03 0.00 0.04 -0.04 1.80 1.76 1xymB1 ARG 867 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.58 1xymB1 ARG 867 HG3 -0.02 0.16 0.21 -0.04 1.67 1.98 1xymB1 ARG 867 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 1xymB1 ARG 867 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.10 1xymB1 GLY 868 H -0.05 0.09 0.24 -0.55 8.43 8.16 1xymB1 GLY 868 HA2 -0.09 0.10 0.47 -0.51 4.01 3.99 1xymB1 GLY 868 HA3 -0.07 -0.08 0.37 -0.51 4.01 3.73 1xymB1 MET 869 H -0.23 0.07 0.21 -0.55 8.47 7.97 1xymB1 MET 869 HA -0.35 0.33 0.54 -0.75 4.52 4.28 1xymB1 MET 869 HB2 -1.10 -0.19 0.14 -0.04 2.15 0.95 1xymB1 MET 869 HB3 -2.08 0.09 0.15 -0.04 2.03 0.15 1xymB1 MET 869 HG2 -0.27 -0.01 0.10 -0.04 2.63 2.41 1xymB1 MET 869 HG3 -0.34 -0.02 0.05 -0.04 2.56 2.21 1xymB1 MET 869 HE3 -0.09 0.00 0.01 -0.04 2.10 1.98 1xymB1 ALA 870 H -0.16 0.01 -0.27 -0.55 8.40 7.43 1xymB1 ALA 870 HA -0.02 -0.06 0.27 -0.75 4.34 3.77 1xymB1 ALA 870 HB3 -0.01 0.09 -0.03 -0.04 1.41 1.43 1xymB1 PHE 871 H -0.07 0.05 -0.26 -0.55 8.34 7.51 1xymB1 PHE 871 HA 0.04 0.22 0.45 -0.75 4.62 4.58 1xymB1 PHE 871 HB2 0.01 -0.06 0.07 -0.04 3.15 3.13 1xymB1 PHE 871 HB3 0.01 0.02 0.01 -0.04 3.06 3.06 1xymB1 PHE 871 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 1xymB1 PHE 871 HE2 -0.00 0.09 0.04 -0.04 7.38 7.46 1xymB1 PHE 871 HZ -0.01 0.07 0.03 -0.04 7.32 7.37 1xymB1 GLU 872 H 0.13 0.07 -0.11 -0.55 8.60 8.14 1xymB1 GLU 872 HA 0.10 0.12 0.36 -0.75 4.29 4.11 1xymB1 GLU 872 HB2 0.06 -0.02 0.09 -0.04 2.09 2.17 1xymB1 GLU 872 HB3 0.06 0.07 0.01 -0.04 1.99 2.08 1xymB1 GLU 872 HG2 0.09 -0.06 0.03 -0.04 2.34 2.36 1xymB1 GLU 872 HG3 0.05 0.06 0.02 -0.04 2.34 2.43 1xymB1 ARG 873 H 0.09 0.09 -0.27 -0.55 8.46 7.81 1xymB1 ARG 873 HA 0.07 0.07 0.38 -0.75 4.34 4.11 1xymB1 ARG 873 HB2 0.05 -0.02 0.07 -0.04 1.90 1.97 1xymB1 ARG 873 HB3 0.07 0.14 0.09 -0.04 1.80 2.06 1xymB1 ARG 873 HG2 0.07 0.06 -0.14 -0.04 1.67 1.62 1xymB1 ARG 873 HG3 0.07 -0.04 -0.02 -0.04 1.67 1.65 1xymB1 ARG 873 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 1xymB1 ARG 873 HD3 0.04 0.04 -0.00 -0.04 3.22 3.25 1xymB1 LEU 874 H 0.14 0.31 -0.24 -0.55 8.37 8.04 1xymB1 LEU 874 HA 0.19 0.04 0.38 -0.75 4.35 4.21 1xymB1 LEU 874 HB2 0.19 0.12 0.09 -0.04 1.64 1.99 1xymB1 LEU 874 HB3 0.20 0.12 0.14 -0.04 1.64 2.06 1xymB1 LEU 874 HG 0.25 -0.04 -0.18 -0.04 1.64 1.63 1xymB1 LEU 874 HD13 0.23 -0.02 -0.03 -0.04 0.93 1.07 1xymB1 LEU 874 HD23 0.15 0.02 -0.06 -0.04 0.89 0.96 1xymB1 ASP 875 H 0.15 0.47 -0.22 -0.55 8.40 8.26 1xymB1 ASP 875 HA 0.21 0.06 0.45 -0.75 4.63 4.60 1xymB1 ASP 875 HB2 0.10 0.07 0.09 -0.04 2.71 2.93 1xymB1 ASP 875 HB3 0.10 0.05 0.09 -0.04 2.70 2.90 1xymB1 GLN 876 H 0.10 0.56 -0.14 -0.55 8.47 8.45 1xymB1 GLN 876 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1xymB1 GLN 876 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 1xymB1 GLN 876 HA 0.05 0.02 0.56 -0.75 4.36 4.23 1xymB1 GLN 876 HB2 0.05 0.04 0.12 -0.04 2.15 2.32 1xymB1 GLN 876 HB3 0.06 0.09 0.12 -0.04 2.02 2.24 1xymB1 GLN 876 HG2 0.03 -0.01 0.00 -0.04 2.40 2.38 1xymB1 GLN 876 HG3 0.03 0.01 -0.04 -0.04 2.39 2.35 1xymB1 LEU 877 H 0.15 0.45 -0.27 -0.55 8.37 8.15 1xymB1 LEU 877 HA 0.14 0.03 0.47 -0.75 4.35 4.23 1xymB1 LEU 877 HB2 0.29 0.22 0.20 -0.04 1.64 2.31 1xymB1 LEU 877 HB3 0.33 -0.03 0.01 -0.04 1.64 1.91 1xymB1 LEU 877 HG 0.12 0.09 0.02 -0.04 1.64 1.83 1xymB1 LEU 877 HD13 0.12 -0.03 -0.10 -0.04 0.93 0.88 1xymB1 LEU 877 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1xymB1 ALA 878 H 0.23 0.43 -0.16 -0.55 8.40 8.36 1xymB1 ALA 878 HA -0.14 0.07 0.39 -0.75 4.34 3.91 1xymB1 ALA 878 HB3 -0.08 0.03 0.11 -0.04 1.41 1.42 1xymB1 MET 879 H -0.00 0.47 -0.23 -0.55 8.47 8.16 1xymB1 MET 879 HA -0.23 -0.00 0.44 -0.75 4.52 3.97 1xymB1 MET 879 HB2 -0.03 0.01 0.11 -0.04 2.15 2.19 1xymB1 MET 879 HB3 -0.02 0.10 0.16 -0.04 2.03 2.23 1xymB1 MET 879 HG2 -0.04 -0.02 -0.02 -0.04 2.63 2.51 1xymB1 MET 879 HG3 -0.07 0.01 -0.18 -0.04 2.56 2.28 1xymB1 MET 879 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.02 1xymB1 ASP 880 H -0.01 0.62 -0.15 -0.55 8.40 8.32 1xymB1 ASP 880 HA -0.06 -0.00 0.34 -0.75 4.63 4.15 1xymB1 ASP 880 HB2 -0.02 0.09 0.09 -0.04 2.71 2.83 1xymB1 ASP 880 HB3 -0.09 0.01 -0.23 -0.04 2.70 2.35 1xymB1 HIS 881 H 0.07 0.47 -0.27 -0.55 8.41 8.14 1xymB1 HIS 881 HA 0.01 0.06 0.41 -0.75 4.63 4.36 1xymB1 HIS 881 HB2 0.09 0.11 0.16 -0.04 3.26 3.58 1xymB1 HIS 881 HB3 0.09 0.10 -0.04 -0.04 3.20 3.31 1xymB1 HIS 881 HD2 0.29 0.12 -0.00 -0.04 6.97 7.33 1xymB1 HIS 881 HE1 0.07 0.01 -0.11 -0.04 7.75 7.67 1xymB1 LEU 882 H -0.31 0.51 -0.10 -0.55 8.37 7.93 1xymB1 LEU 882 HA -0.34 0.02 0.42 -0.75 4.35 3.70 1xymB1 LEU 882 HB2 -1.29 -0.01 0.12 -0.04 1.64 0.42 1xymB1 LEU 882 HB3 -0.48 0.06 0.19 -0.04 1.64 1.37 1xymB1 LEU 882 HG -0.28 0.03 -0.26 -0.04 1.64 1.09 1xymB1 LEU 882 HD13 -0.31 -0.00 0.03 -0.04 0.93 0.61 1xymB1 LEU 882 HD23 -0.42 -0.04 -0.05 -0.04 0.89 0.34 1xymB1 LEU 883 H -0.16 0.54 -0.21 -0.55 8.37 7.99 1xymB1 LEU 883 HA -0.10 0.06 0.46 -0.75 4.35 4.02 1xymB1 LEU 883 HB2 -0.09 0.06 0.05 -0.04 1.64 1.63 1xymB1 LEU 883 HB3 -0.07 -0.05 0.09 -0.04 1.64 1.57 1xymB1 LEU 883 HG -0.13 0.06 0.04 -0.04 1.64 1.56 1xymB1 LEU 883 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.76 1xymB1 LEU 883 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.71 1xymB1 GLY 884 H -0.06 0.35 -0.65 -0.55 8.43 7.53 1xymB1 GLY 884 HA2 -0.01 0.19 0.34 -0.51 4.01 4.02 1xymB1 GLY 884 HA3 -0.02 0.00 0.38 -0.51 4.01 3.87 1xymB1 ALA 885 H -0.07 0.51 -0.18 -0.55 8.40 8.12 1xymB1 ALA 885 HA -0.04 0.13 0.72 -0.75 4.34 4.40 1xymB1 ALA 885 HB3 -0.05 -0.03 0.07 -0.04 1.41 1.36 1xymB1 ARG 886 H -0.09 0.34 -0.76 -0.55 8.46 7.40 1xymB1 ARG 886 HA -0.08 0.06 -0.03 -0.75 4.34 3.53 1xymB1 ARG 886 HB2 -0.17 -0.03 0.04 -0.04 1.90 1.70 1xymB1 ARG 886 HB3 -0.13 0.27 0.31 -0.04 1.80 2.20 1xymB1 ARG 886 HG2 -0.34 -0.11 -0.49 -0.04 1.67 0.70 1xymB1 ARG 886 HG3 -1.23 0.03 -0.14 -0.04 1.67 0.29 1xymB1 ARG 886 HD2 -0.10 0.01 -0.02 -0.04 3.22 3.07 1xymB1 ARG 886 HD3 -0.11 -0.03 -0.02 -0.04 3.22 3.02