============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 3 0.900 59.192 10.300 39.385 -99.200 -91.000 HIS 12 0.900 73.310 2.435 29.410 -99.200 -91.000 PHE 39 1.000 46.620 14.598 34.291 -99.200 -91.000 TRP 40 1.040 48.363 13.805 25.428 -99.200 -91.000 TRP6 40 1.020 46.942 12.051 26.175 -99.200 -91.000 TRP 44 1.040 54.148 22.950 21.611 -99.200 -91.000 TRP6 44 1.020 55.627 24.456 20.481 -99.200 -91.000 TYR 47 0.840 52.892 34.529 21.869 -99.200 -91.000 TYR 51 0.840 53.942 38.756 26.916 -99.200 -91.000 TYR 55 0.840 51.604 23.850 30.506 -99.200 -91.000 PHE 66 1.000 52.899 33.545 33.949 -99.200 -91.000 TYR 75 0.840 43.384 22.575 38.840 -99.200 -91.000 TYR 83 0.840 51.805 32.307 41.359 -99.200 -91.000 TYR 92 0.840 45.963 23.857 45.008 -99.200 -91.000 HIS 98 0.900 38.225 40.412 39.214 -99.200 -91.000 TYR 111 0.840 47.402 36.528 23.441 -99.200 -91.000 PHE 112 1.000 51.066 32.441 26.713 -99.200 -91.000 TYR 115 0.840 48.049 31.533 19.001 -99.200 -91.000 HIS 119 0.900 44.947 31.854 15.806 -99.200 -91.000 TYR 128 0.840 54.660 22.104 38.816 -99.200 -91.000 TRP 132 1.040 59.938 25.858 28.287 -99.200 -91.000 TRP6 132 1.020 60.486 26.697 26.147 -99.200 -91.000 PHE 133 1.000 66.049 20.703 26.176 -99.200 -91.000 HIS 142 0.900 60.984 17.184 34.132 -99.200 -91.000 PHE 152 1.000 61.454 13.440 18.079 -99.200 -91.000 PHE 153 1.000 60.018 21.898 16.856 -99.200 -91.000 HIS 156 0.900 53.127 18.374 12.570 -99.200 -91.000 TYR 170 0.840 56.577 6.953 17.274 -99.200 -91.000 PHE 177 1.000 48.016 9.737 22.030 -99.200 -91.000 TYR 180 0.840 55.296 0.455 21.224 -99.200 -91.000 TYR 188 0.840 58.286 -9.788 23.118 -99.200 -91.000 TYR 200 0.840 66.594 14.781 19.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ogqA1 ASP 371 HA -0.01 0.04 0.19 -0.75 4.63 4.09 2ogqA1 ASP 371 HB2 -0.02 -0.01 0.01 -0.04 2.71 2.64 2ogqA1 ASP 371 HB3 -0.01 0.08 0.05 -0.04 2.70 2.78 2ogqA1 CYS 372 H -0.07 0.20 0.11 -0.55 8.50 8.20 2ogqA1 CYS 372 HA -0.04 0.05 -0.01 -0.75 4.58 3.83 2ogqA1 CYS 372 HB2 -0.23 0.00 0.14 -0.04 2.97 2.84 2ogqA1 CYS 372 HB3 -0.11 0.02 -0.02 -0.04 2.97 2.82 2ogqA1 HIS 373 H -0.14 0.16 0.02 -0.55 8.41 7.90 2ogqA1 HIS 373 HA 0.02 0.06 0.46 -0.75 4.63 4.42 2ogqA1 HIS 373 HB2 0.06 0.03 0.07 -0.04 3.26 3.38 2ogqA1 HIS 373 HB3 0.04 0.05 0.06 -0.04 3.20 3.31 2ogqA1 HIS 373 HD2 0.03 0.03 -0.20 -0.04 6.97 6.79 2ogqA1 HIS 373 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 2ogqA1 LEU 374 H 0.05 0.22 -0.22 -0.55 8.37 7.88 2ogqA1 LEU 374 HA -0.02 0.04 0.50 -0.75 4.35 4.11 2ogqA1 LEU 374 HB2 -0.04 0.20 0.07 -0.04 1.64 1.82 2ogqA1 LEU 374 HB3 -0.08 -0.01 -0.07 -0.04 1.64 1.44 2ogqA1 LEU 374 HG -0.19 -0.04 -0.05 -0.04 1.64 1.32 2ogqA1 LEU 374 HD13 -0.25 0.02 -0.15 -0.04 0.93 0.51 2ogqA1 LEU 374 HD23 -0.39 -0.01 -0.05 -0.04 0.89 0.40 2ogqA1 SER 375 H -0.00 0.73 -0.03 -0.55 8.46 8.62 2ogqA1 SER 375 HA -0.01 0.03 0.48 -0.75 4.49 4.24 2ogqA1 SER 375 HB2 -0.01 0.09 0.04 -0.04 3.95 4.03 2ogqA1 SER 375 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 2ogqA1 ASP 376 H 0.04 0.57 -0.15 -0.55 8.40 8.31 2ogqA1 ASP 376 HA 0.03 0.01 0.40 -0.75 4.63 4.32 2ogqA1 ASP 376 HB2 0.10 0.09 0.19 -0.04 2.71 3.05 2ogqA1 ASP 376 HB3 0.06 -0.01 0.04 -0.04 2.70 2.74 2ogqA1 MET 377 H 0.04 0.51 -0.16 -0.55 8.47 8.31 2ogqA1 MET 377 HA 0.03 -0.05 0.29 -0.75 4.52 4.04 2ogqA1 MET 377 HB2 0.03 0.07 0.15 -0.04 2.15 2.35 2ogqA1 MET 377 HB3 0.00 0.13 0.17 -0.04 2.03 2.29 2ogqA1 MET 377 HG2 0.01 -0.02 -0.29 -0.04 2.63 2.29 2ogqA1 MET 377 HG3 0.02 -0.09 -0.04 -0.04 2.56 2.41 2ogqA1 MET 377 HE3 0.03 -0.02 -0.02 -0.04 2.10 2.05 2ogqA1 LEU 378 H 0.01 0.70 -0.19 -0.55 8.37 8.34 2ogqA1 LEU 378 HA 0.01 -0.04 0.44 -0.75 4.35 4.02 2ogqA1 LEU 378 HB2 -0.01 0.07 0.05 -0.04 1.64 1.71 2ogqA1 LEU 378 HB3 -0.01 0.13 0.13 -0.04 1.64 1.86 2ogqA1 LEU 378 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 2ogqA1 LEU 378 HD13 -0.00 -0.04 0.00 -0.04 0.93 0.85 2ogqA1 LEU 378 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 2ogqA1 GLN 379 H 0.02 0.49 -0.21 -0.55 8.47 8.22 2ogqA1 GLN 379 HA 0.05 -0.00 0.39 -0.75 4.36 4.05 2ogqA1 GLN 379 HB2 0.03 0.10 0.16 -0.04 2.15 2.39 2ogqA1 GLN 379 HB3 0.03 -0.06 -0.00 -0.04 2.02 1.95 2ogqA1 GLN 379 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 2ogqA1 GLN 379 HG3 0.00 0.31 0.12 -0.04 2.39 2.78 2ogqA1 GLN 379 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 2ogqA1 GLN 379 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.59 2ogqA1 GLN 380 H 0.03 0.70 0.03 -0.55 8.47 8.69 2ogqA1 GLN 380 HA 0.03 0.01 0.52 -0.75 4.36 4.16 2ogqA1 GLN 380 HB2 0.03 0.11 0.11 -0.04 2.15 2.36 2ogqA1 GLN 380 HB3 0.03 -0.10 0.02 -0.04 2.02 1.93 2ogqA1 GLN 380 HG2 0.03 -0.05 0.06 -0.04 2.40 2.40 2ogqA1 GLN 380 HG3 0.03 0.17 0.10 -0.04 2.39 2.65 2ogqA1 GLN 380 HE21 0.04 0.37 0.18 -0.04 6.97 7.51 2ogqA1 GLN 380 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2ogqA1 LEU 381 H 0.04 0.56 -0.29 -0.55 8.37 8.13 2ogqA1 LEU 381 HA 0.01 -0.02 0.38 -0.75 4.35 3.96 2ogqA1 LEU 381 HB2 0.03 0.15 0.13 -0.04 1.64 1.91 2ogqA1 LEU 381 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.54 2ogqA1 LEU 381 HG 0.02 0.11 -0.04 -0.04 1.64 1.70 2ogqA1 LEU 381 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.61 2ogqA1 LEU 381 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2ogqA1 HIS 382 H 0.11 0.62 -0.02 -0.55 8.41 8.58 2ogqA1 HIS 382 HA -0.01 -0.02 0.43 -0.75 4.63 4.28 2ogqA1 HIS 382 HB2 -0.01 0.02 0.12 -0.04 3.26 3.36 2ogqA1 HIS 382 HB3 -0.01 0.11 0.17 -0.04 3.20 3.43 2ogqA1 HIS 382 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 2ogqA1 HIS 382 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 2ogqA1 SER 383 H 0.06 0.56 -0.25 -0.55 8.46 8.28 2ogqA1 SER 383 HA -0.13 0.02 0.38 -0.75 4.49 4.00 2ogqA1 SER 383 HB2 0.04 0.04 0.10 -0.04 3.95 4.09 2ogqA1 SER 383 HB3 0.01 0.09 0.15 -0.04 3.93 4.14 2ogqA1 VAL 384 H -0.03 0.52 -0.04 -0.55 8.24 8.14 2ogqA1 VAL 384 HA -0.05 0.05 0.38 -0.75 4.13 3.75 2ogqA1 VAL 384 HB -0.02 -0.00 0.04 -0.04 2.12 2.10 2ogqA1 VAL 384 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.90 2ogqA1 VAL 384 HG23 -0.05 -0.03 -0.11 -0.04 0.95 0.73 2ogqA1 ASN 385 H -0.07 0.60 -0.26 -0.55 8.53 8.25 2ogqA1 ASN 385 HA -0.06 -0.05 0.25 -0.75 4.76 4.15 2ogqA1 ASN 385 HB2 -0.07 0.12 0.11 -0.04 2.88 3.01 2ogqA1 ASN 385 HB3 -0.04 -0.07 -0.05 -0.04 2.79 2.58 2ogqA1 ASN 385 HD21 0.01 0.24 -0.15 -0.04 7.03 7.09 2ogqA1 ASN 385 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 2ogqA1 ALA 386 H -0.23 0.61 0.02 -0.55 8.40 8.26 2ogqA1 ALA 386 HA -0.13 0.00 0.86 -0.75 4.34 4.32 2ogqA1 ALA 386 HB3 -0.31 -0.02 0.09 -0.04 1.41 1.14 2ogqA1 SER 387 H -0.09 0.40 -0.31 -0.55 8.46 7.91 2ogqA1 SER 387 HA -0.06 0.04 0.49 -0.75 4.49 4.20 2ogqA1 SER 387 HB2 -0.06 0.06 0.15 -0.04 3.95 4.07 2ogqA1 SER 387 HB3 -0.06 -0.05 0.11 -0.04 3.93 3.89 2ogqA1 LYS 388 H -0.06 0.49 -0.59 -0.55 8.42 7.70 2ogqA1 LYS 388 HA -0.05 -0.03 0.33 -0.75 4.32 3.81 2ogqA1 LYS 388 HB2 -0.04 0.18 0.07 -0.04 1.87 2.04 2ogqA1 LYS 388 HB3 -0.04 -0.19 0.18 -0.04 1.79 1.70 2ogqA1 LYS 388 HG2 -0.04 0.18 -0.10 -0.04 1.46 1.46 2ogqA1 LYS 388 HG3 -0.03 -0.08 0.02 -0.04 1.46 1.33 2ogqA1 LYS 388 HD2 -0.04 -0.05 0.11 -0.04 1.69 1.67 2ogqA1 LYS 388 HD3 -0.04 0.14 0.09 -0.04 1.68 1.82 2ogqA1 LYS 388 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 2ogqA1 LYS 388 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.88 2ogqA1 PRO 389 HA -0.05 0.29 0.06 -0.51 4.44 4.22 2ogqA1 PRO 389 HB2 -0.08 -0.16 -0.12 -0.04 2.28 1.88 2ogqA1 PRO 389 HB3 -0.06 0.17 -0.14 -0.04 2.02 1.95 2ogqA1 PRO 389 HG2 -0.08 -0.13 -0.10 -0.04 2.03 1.68 2ogqA1 PRO 389 HG3 -0.07 0.02 -0.15 -0.04 2.03 1.79 2ogqA1 PRO 389 HD2 -0.06 0.01 0.08 -0.04 3.68 3.68 2ogqA1 PRO 389 HD3 -0.06 0.45 0.01 -0.04 3.65 4.01 2ogqA1 SER 390 H -0.05 0.06 -0.34 -0.55 8.46 7.58 2ogqA1 SER 390 HA -0.05 0.39 1.01 -0.75 4.49 5.08 2ogqA1 SER 390 HB2 -0.05 -0.11 -0.03 -0.04 3.95 3.72 2ogqA1 SER 390 HB3 -0.07 -0.04 -0.24 -0.04 3.93 3.54 2ogqA1 GLU 391 H -0.04 0.33 -0.21 -0.55 8.60 8.14 2ogqA1 GLU 391 HA -0.02 -0.00 0.55 -0.75 4.29 4.06 2ogqA1 GLU 391 HB2 -0.03 0.20 0.25 -0.04 2.09 2.48 2ogqA1 GLU 391 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 2ogqA1 GLU 391 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.22 2ogqA1 GLU 391 HG3 -0.03 -0.12 -0.02 -0.04 2.34 2.12 2ogqA1 ARG 392 H -0.02 0.22 -0.19 -0.55 8.46 7.92 2ogqA1 ARG 392 HA -0.02 0.22 0.79 -0.75 4.34 4.58 2ogqA1 ARG 392 HB2 -0.01 -0.12 -0.13 -0.04 1.90 1.59 2ogqA1 ARG 392 HB3 -0.01 0.07 0.01 -0.04 1.80 1.83 2ogqA1 ARG 392 HG2 -0.03 -0.12 -0.70 -0.04 1.67 0.78 2ogqA1 ARG 392 HG3 -0.02 0.05 -0.12 -0.04 1.67 1.54 2ogqA1 ARG 392 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.10 2ogqA1 ARG 392 HD3 -0.02 0.05 0.04 -0.04 3.22 3.25 2ogqA1 GLY 393 H -0.01 0.15 -0.22 -0.55 8.43 7.81 2ogqA1 GLY 393 HA2 -0.01 -0.00 0.48 -0.51 4.01 3.97 2ogqA1 GLY 393 HA3 -0.01 0.17 0.31 -0.51 4.01 3.98 2ogqA1 LEU 394 H 0.00 0.23 -0.05 -0.55 8.37 8.01 2ogqA1 LEU 394 HA 0.01 0.16 0.89 -0.75 4.35 4.66 2ogqA1 LEU 394 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 2ogqA1 LEU 394 HB3 0.02 0.06 0.15 -0.04 1.64 1.82 2ogqA1 LEU 394 HG 0.04 0.02 -0.15 -0.04 1.64 1.51 2ogqA1 LEU 394 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2ogqA1 LEU 394 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 2ogqA1 VAL 395 H 0.01 0.20 0.02 -0.55 8.24 7.92 2ogqA1 VAL 395 HA 0.02 0.50 0.95 -0.75 4.13 4.84 2ogqA1 VAL 395 HB -0.01 -0.07 0.07 -0.04 2.12 2.07 2ogqA1 VAL 395 HG13 -0.02 -0.04 -0.39 -0.04 0.97 0.48 2ogqA1 VAL 395 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 2ogqA1 ARG 396 H 0.07 0.91 0.07 -0.55 8.46 8.96 2ogqA1 ARG 396 HA -0.00 0.09 0.82 -0.75 4.34 4.50 2ogqA1 ARG 396 HB2 0.07 0.09 0.17 -0.04 1.90 2.18 2ogqA1 ARG 396 HB3 -0.06 -0.08 0.16 -0.04 1.80 1.78 2ogqA1 ARG 396 HG2 0.02 0.04 -0.19 -0.04 1.67 1.50 2ogqA1 ARG 396 HG3 0.06 0.04 -0.37 -0.04 1.67 1.36 2ogqA1 ARG 396 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 2ogqA1 ARG 396 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2ogqA1 GLN 397 H 0.00 0.16 -0.18 -0.55 8.47 7.91 2ogqA1 GLN 397 HA 0.01 0.25 0.34 -0.75 4.36 4.20 2ogqA1 GLN 397 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 2ogqA1 GLN 397 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 2ogqA1 GLN 397 HG2 0.16 0.02 -0.23 -0.04 2.40 2.30 2ogqA1 GLN 397 HG3 -0.29 0.07 0.03 -0.04 2.39 2.16 2ogqA1 GLN 397 HE21 -0.10 -0.09 0.00 -0.04 6.97 6.75 2ogqA1 GLN 397 HE22 -0.03 0.08 -0.06 -0.04 7.69 7.64 2ogqA1 GLU 398 H 0.02 0.10 -0.19 -0.55 8.60 7.99 2ogqA1 GLU 398 HA 0.10 0.06 0.48 -0.75 4.29 4.16 2ogqA1 GLU 398 HB2 -0.01 0.05 0.05 -0.04 2.09 2.15 2ogqA1 GLU 398 HB3 0.02 -0.02 0.08 -0.04 1.99 2.04 2ogqA1 GLU 398 HG2 -0.06 0.08 -0.10 -0.04 2.34 2.22 2ogqA1 GLU 398 HG3 -0.03 0.04 -0.03 -0.04 2.34 2.29 2ogqA1 GLU 399 H -0.13 0.43 -0.26 -0.55 8.60 8.10 2ogqA1 GLU 399 HA -0.19 0.06 0.48 -0.75 4.29 3.88 2ogqA1 GLU 399 HB2 -1.14 0.11 0.06 -0.04 2.09 1.09 2ogqA1 GLU 399 HB3 -0.93 -0.03 0.11 -0.04 1.99 1.11 2ogqA1 GLU 399 HG2 -0.21 -0.18 0.05 -0.04 2.34 1.95 2ogqA1 GLU 399 HG3 -0.38 0.02 0.09 -0.04 2.34 2.03 2ogqA1 ALA 400 H 0.05 0.35 -0.42 -0.55 8.40 7.84 2ogqA1 ALA 400 HA 0.19 0.06 0.59 -0.75 4.34 4.43 2ogqA1 ALA 400 HB3 0.20 0.03 -0.07 -0.04 1.41 1.53 2ogqA1 GLU 401 H 0.09 0.27 -0.28 -0.55 8.60 8.14 2ogqA1 GLU 401 HA -0.12 0.12 0.55 -0.75 4.29 4.09 2ogqA1 GLU 401 HB2 -0.03 0.19 0.18 -0.04 2.09 2.39 2ogqA1 GLU 401 HB3 -0.10 -0.07 0.04 -0.04 1.99 1.82 2ogqA1 GLU 401 HG2 -0.51 -0.02 -0.03 -0.04 2.34 1.74 2ogqA1 GLU 401 HG3 0.01 -0.00 0.05 -0.04 2.34 2.37 2ogqA1 ASP 402 H -0.08 0.59 0.20 -0.55 8.40 8.56 2ogqA1 ASP 402 HA -0.01 0.19 0.73 -0.75 4.63 4.79 2ogqA1 ASP 402 HB2 0.04 0.18 -0.16 -0.04 2.71 2.72 2ogqA1 ASP 402 HB3 0.02 -0.06 -0.01 -0.04 2.70 2.62 2ogqA1 PRO 403 HA -0.02 0.06 0.45 -0.51 4.44 4.43 2ogqA1 PRO 403 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.26 2ogqA1 PRO 403 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2ogqA1 PRO 403 HG2 -0.01 0.04 0.06 -0.04 2.03 2.09 2ogqA1 PRO 403 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 2ogqA1 PRO 403 HD2 -0.01 0.17 0.19 -0.04 3.68 4.00 2ogqA1 PRO 403 HD3 -0.03 0.16 0.02 -0.04 3.65 3.76 2ogqA1 ALA 404 H 0.01 0.12 -0.22 -0.55 8.40 7.76 2ogqA1 ALA 404 HA 0.01 0.07 0.42 -0.75 4.34 4.09 2ogqA1 ALA 404 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2ogqA1 CYS 405 H 0.01 0.31 -0.65 -0.55 8.50 7.62 2ogqA1 CYS 405 HA 0.03 0.14 0.36 -0.75 4.58 4.36 2ogqA1 CYS 405 HB2 0.02 0.15 -0.12 -0.04 2.97 2.98 2ogqA1 CYS 405 HB3 0.03 -0.09 -0.03 -0.04 2.97 2.84 2ogqA1 ILE 406 H 0.02 0.26 -0.20 -0.55 8.25 7.78 2ogqA1 ILE 406 HA 0.04 -0.02 0.40 -0.75 4.18 3.85 2ogqA1 ILE 406 HB 0.03 0.05 0.05 -0.04 1.89 1.98 2ogqA1 ILE 406 HG12 -0.00 -0.07 0.00 -0.04 1.49 1.37 2ogqA1 ILE 406 HG13 0.00 0.06 0.15 -0.04 1.21 1.38 2ogqA1 ILE 406 HG23 0.06 0.03 -0.09 -0.04 0.93 0.89 2ogqA1 ILE 406 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 2ogqA1 PRO 407 HA 0.13 0.05 0.39 -0.51 4.44 4.50 2ogqA1 PRO 407 HB2 0.42 0.05 -0.14 -0.04 2.28 2.56 2ogqA1 PRO 407 HB3 0.19 0.01 0.03 -0.04 2.02 2.21 2ogqA1 PRO 407 HG2 0.29 0.01 -0.10 -0.04 2.03 2.19 2ogqA1 PRO 407 HG3 0.12 -0.01 -0.02 -0.04 2.03 2.08 2ogqA1 PRO 407 HD2 0.09 0.03 0.13 -0.04 3.68 3.88 2ogqA1 PRO 407 HD3 0.07 0.15 0.14 -0.04 3.65 3.97 2ogqA1 ILE 408 H 0.08 0.07 0.15 -0.55 8.25 8.00 2ogqA1 ILE 408 HA -0.08 0.19 0.71 -0.75 4.18 4.25 2ogqA1 ILE 408 HB -0.30 -0.05 0.09 -0.04 1.89 1.59 2ogqA1 ILE 408 HG12 -0.11 0.03 -0.02 -0.04 1.49 1.35 2ogqA1 ILE 408 HG13 -0.03 0.05 -0.05 -0.04 1.21 1.14 2ogqA1 ILE 408 HG23 -0.88 -0.01 -0.16 -0.04 0.93 -0.17 2ogqA1 ILE 408 HD13 -0.02 -0.00 0.00 -0.04 0.88 0.82 2ogqA1 PHE 409 H 0.17 0.08 0.11 -0.55 8.34 8.14 2ogqA1 PHE 409 HA -0.27 0.20 1.36 -0.75 4.62 5.15 2ogqA1 PHE 409 HB2 0.01 -0.02 0.13 -0.04 3.15 3.23 2ogqA1 PHE 409 HB3 -0.06 -0.01 -0.15 -0.04 3.06 2.80 2ogqA1 PHE 409 HD2 -0.07 -0.07 -1.09 -0.04 7.28 6.01 2ogqA1 PHE 409 HE2 -0.01 0.02 0.00 -0.04 7.38 7.35 2ogqA1 PHE 409 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 2ogqA1 TRP 410 H -0.40 0.20 0.24 -0.55 7.97 7.47 2ogqA1 TRP 410 HA 0.10 0.10 0.33 -0.75 4.62 4.40 2ogqA1 TRP 410 HB2 0.09 0.02 0.05 -0.04 3.23 3.35 2ogqA1 TRP 410 HB3 0.13 0.09 -0.06 -0.04 3.23 3.34 2ogqA1 TRP 410 HD1 0.16 0.25 -0.55 -0.04 7.22 7.04 2ogqA1 TRP 410 HE1 0.24 -0.04 -0.14 -0.04 10.20 10.22 2ogqA1 TRP 410 HE3 0.15 -0.05 -0.64 -0.04 7.59 7.01 2ogqA1 TRP 410 HZ2 -0.12 0.02 -0.05 -0.04 7.44 7.25 2ogqA1 TRP 410 HZ3 0.02 0.29 -0.26 -0.04 7.13 7.14 2ogqA1 TRP 410 HH2 -0.18 0.04 -0.07 -0.04 7.19 6.94 2ogqA1 VAL 411 H 0.30 0.18 0.05 -0.55 8.24 8.22 2ogqA1 VAL 411 HA 0.14 0.14 0.78 -0.75 4.13 4.44 2ogqA1 VAL 411 HB 0.15 0.00 0.03 -0.04 2.12 2.26 2ogqA1 VAL 411 HG13 0.23 0.00 -0.21 -0.04 0.97 0.95 2ogqA1 VAL 411 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.68 2ogqA1 SER 412 H 0.13 0.62 0.34 -0.55 8.46 9.00 2ogqA1 SER 412 HA 0.37 0.00 0.51 -0.75 4.49 4.62 2ogqA1 SER 412 HB2 0.06 0.11 -0.14 -0.04 3.95 3.94 2ogqA1 SER 412 HB3 0.12 -0.04 -0.04 -0.04 3.93 3.93 2ogqA1 LYS 413 H 0.17 0.28 0.23 -0.55 8.42 8.54 2ogqA1 LYS 413 HA 0.05 0.24 0.66 -0.75 4.32 4.53 2ogqA1 LYS 413 HB2 0.03 -0.13 -0.09 -0.04 1.87 1.64 2ogqA1 LYS 413 HB3 -0.03 0.06 -0.05 -0.04 1.79 1.73 2ogqA1 LYS 413 HG2 0.01 0.29 -0.38 -0.04 1.46 1.34 2ogqA1 LYS 413 HG3 0.04 -0.21 -0.59 -0.04 1.46 0.66 2ogqA1 LYS 413 HD2 -0.02 -0.11 -0.24 -0.04 1.69 1.29 2ogqA1 LYS 413 HD3 -0.04 0.10 -0.20 -0.04 1.68 1.50 2ogqA1 LYS 413 HE2 -0.01 -0.08 -0.50 -0.04 2.99 2.36 2ogqA1 LYS 413 HE3 -0.00 -0.13 -0.19 -0.04 2.99 2.62 2ogqA1 TRP 414 H -0.38 0.39 0.18 -0.55 7.97 7.61 2ogqA1 TRP 414 HA -0.00 0.21 0.75 -0.75 4.62 4.82 2ogqA1 TRP 414 HB2 -0.11 0.00 0.01 -0.04 3.23 3.10 2ogqA1 TRP 414 HB3 -0.01 0.01 -0.14 -0.04 3.23 3.05 2ogqA1 TRP 414 HD1 0.06 0.01 -0.31 -0.04 7.22 6.94 2ogqA1 TRP 414 HE1 0.12 0.05 -0.10 -0.04 10.20 10.23 2ogqA1 TRP 414 HE3 -0.08 -0.04 -0.41 -0.04 7.59 7.03 2ogqA1 TRP 414 HZ2 0.38 0.04 -0.07 -0.04 7.44 7.74 2ogqA1 TRP 414 HZ3 0.04 -0.07 -0.04 -0.04 7.13 7.02 2ogqA1 TRP 414 HH2 0.06 0.03 -0.05 -0.04 7.19 7.19 2ogqA1 VAL 415 H 0.17 0.68 0.25 -0.55 8.24 8.79 2ogqA1 VAL 415 HA -0.03 0.17 0.75 -0.75 4.13 4.26 2ogqA1 VAL 415 HB 0.14 -0.13 0.09 -0.04 2.12 2.18 2ogqA1 VAL 415 HG13 -0.41 0.02 -0.13 -0.04 0.97 0.41 2ogqA1 VAL 415 HG23 0.12 0.03 -0.27 -0.04 0.95 0.79 2ogqA1 ASP 416 H 0.32 0.25 0.08 -0.55 8.40 8.50 2ogqA1 ASP 416 HA 0.09 0.11 0.83 -0.75 4.63 4.91 2ogqA1 ASP 416 HB2 0.32 0.04 0.03 -0.04 2.71 3.06 2ogqA1 ASP 416 HB3 0.41 0.06 0.21 -0.04 2.70 3.33 2ogqA1 TYR 417 H 0.39 0.53 0.25 -0.55 8.29 8.90 2ogqA1 TYR 417 HA 0.16 0.24 0.85 -0.75 4.56 5.05 2ogqA1 TYR 417 HB2 0.55 0.08 0.17 -0.04 3.06 3.81 2ogqA1 TYR 417 HB3 0.31 -0.13 0.29 -0.04 2.98 3.41 2ogqA1 TYR 417 HD2 0.10 0.09 -0.25 -0.04 7.15 7.04 2ogqA1 TYR 417 HE2 -0.03 0.03 -0.05 -0.04 6.85 6.76 2ogqA1 SER 418 H 0.31 0.15 -0.24 -0.55 8.46 8.13 2ogqA1 SER 418 HA 0.30 0.00 0.22 -0.75 4.49 4.26 2ogqA1 SER 418 HB2 0.41 0.10 -0.00 -0.04 3.95 4.41 2ogqA1 SER 418 HB3 0.58 -0.02 -0.04 -0.04 3.93 4.41 2ogqA1 ASP 419 H 0.14 0.05 -0.34 -0.55 8.40 7.69 2ogqA1 ASP 419 HA 0.06 0.10 0.39 -0.75 4.63 4.43 2ogqA1 ASP 419 HB2 -0.01 -0.05 0.00 -0.04 2.71 2.61 2ogqA1 ASP 419 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.66 2ogqA1 LYS 420 H -0.02 0.15 -0.20 -0.55 8.42 7.79 2ogqA1 LYS 420 HA -0.14 0.27 1.03 -0.75 4.32 4.72 2ogqA1 LYS 420 HB2 -0.84 -0.03 0.07 -0.04 1.87 1.03 2ogqA1 LYS 420 HB3 -0.78 0.00 0.01 -0.04 1.79 0.98 2ogqA1 LYS 420 HG2 -0.18 -0.09 -0.33 -0.04 1.46 0.82 2ogqA1 LYS 420 HG3 -0.29 -0.01 -0.05 -0.04 1.46 1.07 2ogqA1 LYS 420 HD2 -0.15 0.08 -0.03 -0.04 1.69 1.55 2ogqA1 LYS 420 HD3 -0.13 -0.01 -0.05 -0.04 1.68 1.45 2ogqA1 LYS 420 HE2 -0.18 -0.02 -0.02 -0.04 2.99 2.73 2ogqA1 LYS 420 HE3 -0.33 0.00 -0.01 -0.04 2.99 2.61 2ogqA1 TYR 421 H 0.15 0.51 0.26 -0.55 8.29 8.66 2ogqA1 TYR 421 HA 0.24 0.21 1.00 -0.75 4.56 5.25 2ogqA1 TYR 421 HB2 0.45 -0.01 0.11 -0.04 3.06 3.58 2ogqA1 TYR 421 HB3 0.44 -0.04 -0.10 -0.04 2.98 3.24 2ogqA1 TYR 421 HD2 0.22 0.02 -0.02 -0.04 7.15 7.32 2ogqA1 TYR 421 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 2ogqA1 GLY 422 H 0.49 0.35 0.00 -0.55 8.43 8.72 2ogqA1 GLY 422 HA2 0.26 0.09 0.13 -0.51 4.01 3.98 2ogqA1 GLY 422 HA3 0.15 0.20 0.75 -0.51 4.01 4.59 2ogqA1 LEU 423 H -0.10 0.60 0.22 -0.55 8.37 8.55 2ogqA1 LEU 423 HA -0.21 0.13 0.97 -0.75 4.35 4.49 2ogqA1 LEU 423 HB2 -0.96 -0.01 0.03 -0.04 1.64 0.65 2ogqA1 LEU 423 HB3 -0.57 -0.02 0.15 -0.04 1.64 1.16 2ogqA1 LEU 423 HG -0.36 0.22 -0.01 -0.04 1.64 1.44 2ogqA1 LEU 423 HD13 -1.47 -0.03 -0.10 -0.04 0.93 -0.72 2ogqA1 LEU 423 HD23 -0.45 -0.02 -0.25 -0.04 0.89 0.12 2ogqA1 GLY 424 H -0.50 0.46 0.33 -0.55 8.43 8.18 2ogqA1 GLY 424 HA2 -0.73 0.23 1.04 -0.51 4.01 4.04 2ogqA1 GLY 424 HA3 -1.16 0.00 0.38 -0.51 4.01 2.73 2ogqA1 TYR 425 H -0.59 0.65 0.39 -0.55 8.29 8.19 2ogqA1 TYR 425 HA -0.01 0.15 0.63 -0.75 4.56 4.58 2ogqA1 TYR 425 HB2 0.01 0.08 0.09 -0.04 3.06 3.20 2ogqA1 TYR 425 HB3 -0.08 0.01 -0.25 -0.04 2.98 2.62 2ogqA1 TYR 425 HD2 -0.15 0.05 -0.42 -0.04 7.15 6.58 2ogqA1 TYR 425 HE2 -0.13 0.04 -0.31 -0.04 6.85 6.41 2ogqA1 GLN 426 H 0.14 0.57 0.30 -0.55 8.47 8.94 2ogqA1 GLN 426 HA -0.10 0.27 1.06 -0.75 4.36 4.84 2ogqA1 GLN 426 HB2 -0.04 0.01 -0.09 -0.04 2.15 1.99 2ogqA1 GLN 426 HB3 0.03 -0.13 0.08 -0.04 2.02 1.95 2ogqA1 GLN 426 HG2 -0.02 0.11 -0.11 -0.04 2.40 2.34 2ogqA1 GLN 426 HG3 -0.05 0.16 -0.09 -0.04 2.39 2.37 2ogqA1 GLN 426 HE21 -0.02 0.05 -0.09 -0.04 6.97 6.87 2ogqA1 GLN 426 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 2ogqA1 LEU 427 H -0.02 0.55 0.16 -0.55 8.37 8.52 2ogqA1 LEU 427 HA 0.03 0.20 1.01 -0.75 4.35 4.83 2ogqA1 LEU 427 HB2 -0.00 -0.07 0.05 -0.04 1.64 1.57 2ogqA1 LEU 427 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 2ogqA1 LEU 427 HG 0.17 -0.00 -0.24 -0.04 1.64 1.53 2ogqA1 LEU 427 HD13 -0.15 0.04 -0.17 -0.04 0.93 0.61 2ogqA1 LEU 427 HD23 0.08 -0.01 -0.34 -0.04 0.89 0.58 2ogqA1 CYS 428 H -0.37 0.34 0.33 -0.55 8.50 8.26 2ogqA1 CYS 428 HA -0.25 0.10 0.33 -0.75 4.58 4.00 2ogqA1 CYS 428 HB2 -0.97 0.07 0.12 -0.04 2.97 2.15 2ogqA1 CYS 428 HB3 -1.90 -0.01 0.08 -0.04 2.97 1.11 2ogqA1 ASP 429 H -0.07 -0.03 -0.27 -0.55 8.40 7.48 2ogqA1 ASP 429 HA -0.09 0.24 0.78 -0.75 4.63 4.81 2ogqA1 ASP 429 HB2 0.04 0.04 0.17 -0.04 2.71 2.92 2ogqA1 ASP 429 HB3 0.05 0.05 0.10 -0.04 2.70 2.85 2ogqA1 ASN 430 H -0.06 0.47 -0.26 -0.55 8.53 8.13 2ogqA1 ASN 430 HA -0.04 0.09 0.27 -0.75 4.76 4.34 2ogqA1 ASN 430 HB2 -0.01 0.20 0.27 -0.04 2.88 3.29 2ogqA1 ASN 430 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 2ogqA1 ASN 430 HD21 -0.02 0.00 -0.08 -0.04 7.03 6.89 2ogqA1 ASN 430 HD22 -0.02 0.03 -0.13 -0.04 7.74 7.58 2ogqA1 SER 431 H -0.02 -0.11 -0.32 -0.55 8.46 7.46 2ogqA1 SER 431 HA -0.06 0.21 0.56 -0.75 4.49 4.45 2ogqA1 SER 431 HB2 -0.21 0.15 0.05 -0.04 3.95 3.90 2ogqA1 SER 431 HB3 -0.06 -0.15 0.10 -0.04 3.93 3.79 2ogqA1 VAL 432 H -0.15 0.54 0.36 -0.55 8.24 8.44 2ogqA1 VAL 432 HA -0.28 0.20 1.05 -0.75 4.13 4.34 2ogqA1 VAL 432 HB -0.22 0.05 0.16 -0.04 2.12 2.07 2ogqA1 VAL 432 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.70 2ogqA1 VAL 432 HG23 -0.11 -0.02 -0.01 -0.04 0.95 0.77 2ogqA1 GLY 433 H -0.90 0.66 0.44 -0.55 8.43 8.07 2ogqA1 GLY 433 HA2 -0.36 0.26 0.96 -0.51 4.01 4.36 2ogqA1 GLY 433 HA3 -0.77 -0.05 0.31 -0.51 4.01 2.99 2ogqA1 VAL 434 H -0.30 0.52 0.37 -0.55 8.24 8.29 2ogqA1 VAL 434 HA -0.53 0.27 0.87 -0.75 4.13 3.99 2ogqA1 VAL 434 HB -1.00 -0.08 0.06 -0.04 2.12 1.06 2ogqA1 VAL 434 HG13 -0.87 -0.01 -0.40 -0.04 0.97 -0.35 2ogqA1 VAL 434 HG23 -0.36 -0.01 -0.17 -0.04 0.95 0.37 2ogqA1 LEU 435 H -0.20 0.56 0.21 -0.55 8.37 8.39 2ogqA1 LEU 435 HA -0.06 0.23 0.87 -0.75 4.35 4.64 2ogqA1 LEU 435 HB2 0.08 0.03 0.07 -0.04 1.64 1.78 2ogqA1 LEU 435 HB3 0.04 -0.10 0.19 -0.04 1.64 1.73 2ogqA1 LEU 435 HG 0.24 -0.06 -0.08 -0.04 1.64 1.69 2ogqA1 LEU 435 HD13 0.11 0.04 -0.10 -0.04 0.93 0.94 2ogqA1 LEU 435 HD23 0.30 0.03 -0.18 -0.04 0.89 0.99 2ogqA1 PHE 436 H 0.03 0.56 0.15 -0.55 8.34 8.53 2ogqA1 PHE 436 HA 0.15 0.16 0.57 -0.75 4.62 4.74 2ogqA1 PHE 436 HB2 0.10 -0.08 0.08 -0.04 3.15 3.21 2ogqA1 PHE 436 HB3 0.13 -0.01 0.15 -0.04 3.06 3.30 2ogqA1 PHE 436 HD2 0.15 0.12 -0.13 -0.04 7.28 7.39 2ogqA1 PHE 436 HE2 0.13 -0.02 -0.11 -0.04 7.38 7.35 2ogqA1 PHE 436 HZ 0.06 0.08 -0.06 -0.04 7.32 7.36 2ogqA1 ASN 437 H 0.35 0.56 0.26 -0.55 8.53 9.16 2ogqA1 ASN 437 HA 0.20 0.11 0.42 -0.75 4.76 4.73 2ogqA1 ASN 437 HB2 0.19 0.03 0.06 -0.04 2.88 3.11 2ogqA1 ASN 437 HB3 0.13 0.02 0.04 -0.04 2.79 2.94 2ogqA1 ASN 437 HD21 0.14 0.40 -0.35 -0.04 7.03 7.18 2ogqA1 ASN 437 HD22 0.10 0.03 -0.27 -0.04 7.74 7.56 2ogqA1 ASP 438 H 0.23 -0.01 -0.34 -0.55 8.40 7.73 2ogqA1 ASP 438 HA 0.09 0.19 0.53 -0.75 4.63 4.69 2ogqA1 ASP 438 HB2 0.07 0.04 0.13 -0.04 2.71 2.90 2ogqA1 ASP 438 HB3 0.09 0.01 0.04 -0.04 2.70 2.80 2ogqA1 SER 439 H 0.17 0.42 -0.38 -0.55 8.46 8.12 2ogqA1 SER 439 HA 0.11 0.11 0.23 -0.75 4.49 4.19 2ogqA1 SER 439 HB2 0.05 0.01 0.11 -0.04 3.95 4.08 2ogqA1 SER 439 HB3 0.06 -0.00 -0.34 -0.04 3.93 3.61 2ogqA1 THR 440 H 0.18 -0.12 -0.25 -0.55 8.28 7.54 2ogqA1 THR 440 HA -0.06 0.31 0.85 -0.75 4.39 4.74 2ogqA1 THR 440 HB -0.13 0.05 0.08 -0.04 4.32 4.28 2ogqA1 THR 440 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 2ogqA1 ARG 441 H -0.22 0.60 0.34 -0.55 8.46 8.64 2ogqA1 ARG 441 HA 0.03 0.26 1.13 -0.75 4.34 5.00 2ogqA1 ARG 441 HB2 -0.29 -0.07 0.12 -0.04 1.90 1.62 2ogqA1 ARG 441 HB3 -0.07 -0.04 0.05 -0.04 1.80 1.70 2ogqA1 ARG 441 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 2ogqA1 ARG 441 HG3 -0.01 0.00 -0.49 -0.04 1.67 1.13 2ogqA1 ARG 441 HD2 -0.28 -0.01 -0.06 -0.04 3.22 2.83 2ogqA1 ARG 441 HD3 -0.29 -0.13 -0.10 -0.04 3.22 2.66 2ogqA1 LEU 442 H 0.01 0.46 0.35 -0.55 8.37 8.65 2ogqA1 LEU 442 HA 0.18 0.32 1.15 -0.75 4.35 5.25 2ogqA1 LEU 442 HB2 0.51 -0.03 -0.11 -0.04 1.64 1.96 2ogqA1 LEU 442 HB3 0.37 -0.03 0.05 -0.04 1.64 1.98 2ogqA1 LEU 442 HG 0.09 0.04 -0.32 -0.04 1.64 1.41 2ogqA1 LEU 442 HD13 0.10 0.02 -0.12 -0.04 0.93 0.88 2ogqA1 LEU 442 HD23 0.11 -0.01 -0.24 -0.04 0.89 0.70 2ogqA1 ILE 443 H 0.01 0.59 0.36 -0.55 8.25 8.66 2ogqA1 ILE 443 HA -0.16 0.25 1.10 -0.75 4.18 4.61 2ogqA1 ILE 443 HB -0.13 -0.04 0.18 -0.04 1.89 1.86 2ogqA1 ILE 443 HG12 -0.06 0.06 -0.14 -0.04 1.49 1.32 2ogqA1 ILE 443 HG13 -0.08 0.00 -0.09 -0.04 1.21 0.99 2ogqA1 ILE 443 HG23 -0.42 0.01 -0.23 -0.04 0.93 0.25 2ogqA1 ILE 443 HD13 -0.05 -0.05 -0.28 -0.04 0.88 0.46 2ogqA1 LEU 444 H -0.15 0.61 0.29 -0.55 8.37 8.58 2ogqA1 LEU 444 HA 0.04 0.22 0.94 -0.75 4.35 4.80 2ogqA1 LEU 444 HB2 -0.01 -0.04 -0.06 -0.04 1.64 1.49 2ogqA1 LEU 444 HB3 -0.06 -0.02 0.14 -0.04 1.64 1.67 2ogqA1 LEU 444 HG 0.02 0.17 -0.20 -0.04 1.64 1.59 2ogqA1 LEU 444 HD13 0.05 0.03 -0.37 -0.04 0.93 0.60 2ogqA1 LEU 444 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 2ogqA1 TYR 445 H 0.28 0.60 0.24 -0.55 8.29 8.86 2ogqA1 TYR 445 HA 0.01 0.08 0.45 -0.75 4.56 4.34 2ogqA1 TYR 445 HB2 0.03 -0.08 0.16 -0.04 3.06 3.13 2ogqA1 TYR 445 HB3 0.03 -0.08 0.14 -0.04 2.98 3.03 2ogqA1 TYR 445 HD2 0.05 0.15 -0.05 -0.04 7.15 7.27 2ogqA1 TYR 445 HE2 0.11 0.01 -0.18 -0.04 6.85 6.75 2ogqA1 ASN 446 H 0.16 0.15 0.15 -0.55 8.53 8.44 2ogqA1 ASN 446 HA 0.03 0.25 0.25 -0.75 4.76 4.54 2ogqA1 ASN 446 HB2 0.02 0.09 0.13 -0.04 2.88 3.09 2ogqA1 ASN 446 HB3 0.03 -0.00 -0.08 -0.04 2.79 2.69 2ogqA1 ASN 446 HD21 0.06 -0.06 0.04 -0.04 7.03 7.02 2ogqA1 ASN 446 HD22 0.04 0.43 0.16 -0.04 7.74 8.33 2ogqA1 ASP 447 H 0.11 -0.05 -0.37 -0.55 8.40 7.55 2ogqA1 ASP 447 HA 0.03 0.24 0.75 -0.75 4.63 4.90 2ogqA1 ASP 447 HB2 0.02 0.07 0.13 -0.04 2.71 2.90 2ogqA1 ASP 447 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 2ogqA1 GLY 448 H 0.06 0.55 -0.21 -0.55 8.43 8.28 2ogqA1 GLY 448 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 2ogqA1 GLY 448 HA3 0.02 0.17 0.50 -0.51 4.01 4.19 2ogqA1 ASP 449 H 0.05 -0.12 -0.30 -0.55 8.40 7.49 2ogqA1 ASP 449 HA 0.04 0.19 0.95 -0.75 4.63 5.05 2ogqA1 ASP 449 HB2 0.03 0.15 -0.18 -0.04 2.71 2.67 2ogqA1 ASP 449 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 2ogqA1 SER 450 H 0.09 -0.03 0.13 -0.55 8.46 8.10 2ogqA1 SER 450 HA 0.08 0.15 0.59 -0.75 4.49 4.55 2ogqA1 SER 450 HB2 0.02 -0.12 0.15 -0.04 3.95 3.96 2ogqA1 SER 450 HB3 -0.04 0.14 0.07 -0.04 3.93 4.06 2ogqA1 LEU 451 H 0.13 0.75 0.47 -0.55 8.37 9.18 2ogqA1 LEU 451 HA 0.17 0.38 1.21 -0.75 4.35 5.35 2ogqA1 LEU 451 HB2 0.07 -0.13 -0.13 -0.04 1.64 1.41 2ogqA1 LEU 451 HB3 0.07 0.02 -0.12 -0.04 1.64 1.57 2ogqA1 LEU 451 HG 0.06 -0.02 -0.25 -0.04 1.64 1.38 2ogqA1 LEU 451 HD13 -0.00 -0.02 -0.28 -0.04 0.93 0.59 2ogqA1 LEU 451 HD23 0.04 0.03 -0.16 -0.04 0.89 0.76 2ogqA1 GLN 452 H 0.08 0.62 0.39 -0.55 8.47 9.02 2ogqA1 GLN 452 HA -0.15 0.30 0.96 -0.75 4.36 4.72 2ogqA1 GLN 452 HB2 0.26 -0.01 -0.02 -0.04 2.15 2.33 2ogqA1 GLN 452 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.01 2ogqA1 GLN 452 HG2 -0.26 0.02 -0.27 -0.04 2.40 1.84 2ogqA1 GLN 452 HG3 -0.90 0.02 -0.01 -0.04 2.39 1.47 2ogqA1 GLN 452 HE21 0.13 0.07 -0.09 -0.04 6.97 7.03 2ogqA1 GLN 452 HE22 -0.11 -0.01 -0.11 -0.04 7.69 7.42 2ogqA1 TYR 453 H -0.08 0.67 0.37 -0.55 8.29 8.70 2ogqA1 TYR 453 HA -0.07 0.27 1.08 -0.75 4.56 5.09 2ogqA1 TYR 453 HB2 -0.04 -0.07 -0.09 -0.04 3.06 2.82 2ogqA1 TYR 453 HB3 -0.07 -0.04 0.06 -0.04 2.98 2.88 2ogqA1 TYR 453 HD2 -0.00 0.01 -0.07 -0.04 7.15 7.05 2ogqA1 TYR 453 HE2 0.02 -0.03 -0.14 -0.04 6.85 6.65 2ogqA1 ILE 454 H -0.46 0.78 0.38 -0.55 8.25 8.41 2ogqA1 ILE 454 HA -0.33 0.24 0.96 -0.75 4.18 4.30 2ogqA1 ILE 454 HB -0.48 -0.08 0.19 -0.04 1.89 1.48 2ogqA1 ILE 454 HG12 -1.18 0.01 -0.10 -0.04 1.49 0.18 2ogqA1 ILE 454 HG13 -0.38 0.04 -0.19 -0.04 1.21 0.64 2ogqA1 ILE 454 HG23 -0.39 0.08 -0.13 -0.04 0.93 0.45 2ogqA1 ILE 454 HD13 -0.33 -0.05 -0.31 -0.04 0.88 0.14 2ogqA1 GLU 455 H -0.28 0.62 0.22 -0.55 8.60 8.61 2ogqA1 GLU 455 HA -0.37 0.07 0.52 -0.75 4.29 3.75 2ogqA1 GLU 455 HB2 -0.11 0.19 0.18 -0.04 2.09 2.31 2ogqA1 GLU 455 HB3 -0.08 -0.11 0.08 -0.04 1.99 1.85 2ogqA1 GLU 455 HG2 -0.07 0.02 -0.03 -0.04 2.34 2.22 2ogqA1 GLU 455 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 2ogqA1 ARG 456 H -0.07 0.13 0.17 -0.55 8.46 8.13 2ogqA1 ARG 456 HA -0.04 0.31 0.38 -0.75 4.34 4.23 2ogqA1 ARG 456 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.95 2ogqA1 ARG 456 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 2ogqA1 ARG 456 HG2 0.01 -0.02 0.10 -0.04 1.67 1.71 2ogqA1 ARG 456 HG3 0.01 0.12 0.14 -0.04 1.67 1.90 2ogqA1 ARG 456 HD2 0.03 0.12 0.08 -0.04 3.22 3.40 2ogqA1 ARG 456 HD3 0.02 -0.06 0.07 -0.04 3.22 3.20 2ogqA1 ASP 457 H -0.05 -0.10 -0.68 -0.55 8.40 7.02 2ogqA1 ASP 457 HA -0.01 0.29 0.89 -0.75 4.63 5.05 2ogqA1 ASP 457 HB2 -0.00 0.06 0.14 -0.04 2.71 2.86 2ogqA1 ASP 457 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 2ogqA1 GLY 458 H -0.07 0.60 -0.06 -0.55 8.43 8.35 2ogqA1 GLY 458 HA2 -0.06 0.05 0.26 -0.51 4.01 3.76 2ogqA1 GLY 458 HA3 0.01 0.12 0.38 -0.51 4.01 4.01 2ogqA1 THR 459 H -0.05 -0.09 -0.37 -0.55 8.28 7.23 2ogqA1 THR 459 HA -0.01 0.14 0.56 -0.75 4.39 4.33 2ogqA1 THR 459 HB -0.00 0.07 0.04 -0.04 4.32 4.38 2ogqA1 THR 459 HG23 0.00 0.03 -0.04 -0.04 1.22 1.18 2ogqA1 GLU 460 H -0.01 0.16 0.26 -0.55 8.60 8.47 2ogqA1 GLU 460 HA -0.16 0.30 0.84 -0.75 4.29 4.51 2ogqA1 GLU 460 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 2ogqA1 GLU 460 HB3 -0.24 -0.00 0.04 -0.04 1.99 1.74 2ogqA1 GLU 460 HG2 -0.12 0.01 -0.14 -0.04 2.34 2.05 2ogqA1 GLU 460 HG3 -0.00 0.07 0.10 -0.04 2.34 2.47 2ogqA1 SER 461 H -0.17 0.54 0.43 -0.55 8.46 8.72 2ogqA1 SER 461 HA 0.05 0.14 0.56 -0.75 4.49 4.48 2ogqA1 SER 461 HB2 0.06 0.01 0.12 -0.04 3.95 4.10 2ogqA1 SER 461 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 2ogqA1 TYR 462 H 0.22 0.25 0.23 -0.55 8.29 8.44 2ogqA1 TYR 462 HA 0.08 0.33 1.11 -0.75 4.56 5.33 2ogqA1 TYR 462 HB2 0.02 -0.04 0.12 -0.04 3.06 3.13 2ogqA1 TYR 462 HB3 0.02 0.04 0.11 -0.04 2.98 3.11 2ogqA1 TYR 462 HD2 0.06 0.01 -0.03 -0.04 7.15 7.15 2ogqA1 TYR 462 HE2 0.11 0.02 -0.08 -0.04 6.85 6.86 2ogqA1 LEU 463 H 0.15 0.57 0.39 -0.55 8.37 8.93 2ogqA1 LEU 463 HA 0.07 0.17 0.80 -0.75 4.35 4.64 2ogqA1 LEU 463 HB2 0.03 -0.02 -0.16 -0.04 1.64 1.44 2ogqA1 LEU 463 HB3 0.02 -0.03 0.09 -0.04 1.64 1.69 2ogqA1 LEU 463 HG 0.05 0.19 -0.45 -0.04 1.64 1.38 2ogqA1 LEU 463 HD13 0.02 -0.00 -0.30 -0.04 0.93 0.61 2ogqA1 LEU 463 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2ogqA1 THR 464 H 0.04 0.29 0.21 -0.55 8.28 8.26 2ogqA1 THR 464 HA 0.05 0.30 1.13 -0.75 4.39 5.13 2ogqA1 THR 464 HB 0.04 -0.04 0.07 -0.04 4.32 4.34 2ogqA1 THR 464 HG23 0.03 0.01 -0.18 -0.04 1.22 1.05 2ogqA1 VAL 465 H 0.03 0.68 0.31 -0.55 8.24 8.72 2ogqA1 VAL 465 HA -0.02 0.05 0.50 -0.75 4.13 3.90 2ogqA1 VAL 465 HB 0.02 0.04 0.22 -0.04 2.12 2.36 2ogqA1 VAL 465 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.85 2ogqA1 VAL 465 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 2ogqA1 SER 466 H 0.04 0.08 -0.10 -0.55 8.46 7.94 2ogqA1 SER 466 HA 0.13 0.14 0.23 -0.75 4.49 4.24 2ogqA1 SER 466 HB2 0.05 0.07 0.07 -0.04 3.95 4.09 2ogqA1 SER 466 HB3 0.05 0.03 0.08 -0.04 3.93 4.04 2ogqA1 SER 467 H 0.06 0.08 -0.43 -0.55 8.46 7.62 2ogqA1 SER 467 HA 0.05 0.11 0.46 -0.75 4.49 4.36 2ogqA1 SER 467 HB2 0.04 0.02 0.07 -0.04 3.95 4.03 2ogqA1 SER 467 HB3 0.04 -0.08 0.06 -0.04 3.93 3.90 2ogqA1 HIS 468 H 0.12 0.46 -0.37 -0.55 8.41 8.07 2ogqA1 HIS 468 HA -0.01 0.06 0.32 -0.75 4.63 4.25 2ogqA1 HIS 468 HB2 -0.01 0.12 -0.26 -0.04 3.26 3.08 2ogqA1 HIS 468 HB3 -0.01 -0.08 0.17 -0.04 3.20 3.23 2ogqA1 HIS 468 HD2 -0.00 0.11 -0.07 -0.04 6.97 6.96 2ogqA1 HIS 468 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 2ogqA1 PRO 469 HA 0.01 0.13 0.44 -0.51 4.44 4.51 2ogqA1 PRO 469 HB2 -0.07 -0.14 -0.05 -0.04 2.28 1.98 2ogqA1 PRO 469 HB3 -0.02 0.07 0.03 -0.04 2.02 2.06 2ogqA1 PRO 469 HG2 -0.07 -0.04 -0.04 -0.04 2.03 1.84 2ogqA1 PRO 469 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.01 2ogqA1 PRO 469 HD2 -0.08 0.07 0.11 -0.04 3.68 3.73 2ogqA1 PRO 469 HD3 -0.01 0.22 0.12 -0.04 3.65 3.95 2ogqA1 ASN 470 H -0.00 0.19 0.22 -0.55 8.53 8.38 2ogqA1 ASN 470 HA -0.01 0.12 0.26 -0.75 4.76 4.38 2ogqA1 ASN 470 HB2 -0.01 -0.03 0.16 -0.04 2.88 2.96 2ogqA1 ASN 470 HB3 -0.01 0.01 0.04 -0.04 2.79 2.80 2ogqA1 ASN 470 HD21 0.01 0.04 0.06 -0.04 7.03 7.09 2ogqA1 ASN 470 HD22 0.00 -0.03 0.06 -0.04 7.74 7.74 2ogqA1 SER 471 H -0.05 0.07 -0.16 -0.55 8.46 7.77 2ogqA1 SER 471 HA -0.05 0.18 0.53 -0.75 4.49 4.39 2ogqA1 SER 471 HB2 -0.08 0.03 0.05 -0.04 3.95 3.91 2ogqA1 SER 471 HB3 -0.04 0.03 0.06 -0.04 3.93 3.94 2ogqA1 LEU 472 H -0.10 0.40 -0.42 -0.55 8.37 7.70 2ogqA1 LEU 472 HA -0.20 0.25 0.83 -0.75 4.35 4.47 2ogqA1 LEU 472 HB2 -0.16 0.08 -0.08 -0.04 1.64 1.44 2ogqA1 LEU 472 HB3 -0.22 -0.08 0.04 -0.04 1.64 1.35 2ogqA1 LEU 472 HG -0.31 -0.06 -0.30 -0.04 1.64 0.93 2ogqA1 LEU 472 HD13 -0.35 0.01 -0.14 -0.04 0.93 0.42 2ogqA1 LEU 472 HD23 -0.83 0.03 -0.12 -0.04 0.89 -0.07 2ogqA1 MET 473 H -0.09 0.33 -0.12 -0.55 8.47 8.05 2ogqA1 MET 473 HA -0.10 0.05 0.33 -0.75 4.52 4.05 2ogqA1 MET 473 HB2 -0.06 0.03 0.04 -0.04 2.15 2.12 2ogqA1 MET 473 HB3 -0.08 0.01 -0.01 -0.04 2.03 1.91 2ogqA1 MET 473 HG2 -0.06 0.21 -0.02 -0.04 2.63 2.72 2ogqA1 MET 473 HG3 -0.04 0.03 -0.07 -0.04 2.56 2.44 2ogqA1 MET 473 HE3 -0.29 -0.01 0.01 -0.04 2.10 1.77 2ogqA1 LYS 474 H -0.08 0.17 -0.22 -0.55 8.42 7.73 2ogqA1 LYS 474 HA -0.06 0.12 0.51 -0.75 4.32 4.14 2ogqA1 LYS 474 HB2 -0.08 0.01 0.05 -0.04 1.87 1.81 2ogqA1 LYS 474 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.71 2ogqA1 LYS 474 HG2 -0.04 0.02 0.00 -0.04 1.46 1.40 2ogqA1 LYS 474 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 2ogqA1 LYS 474 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.64 2ogqA1 LYS 474 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2ogqA1 LYS 474 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2ogqA1 LYS 474 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2ogqA1 LYS 475 H -0.15 0.13 -0.24 -0.55 8.42 7.61 2ogqA1 LYS 475 HA -0.19 0.08 0.38 -0.75 4.32 3.83 2ogqA1 LYS 475 HB2 -0.24 0.07 0.10 -0.04 1.87 1.75 2ogqA1 LYS 475 HB3 -0.26 -0.00 -0.04 -0.04 1.79 1.44 2ogqA1 LYS 475 HG2 -1.31 0.01 -0.02 -0.04 1.46 0.10 2ogqA1 LYS 475 HG3 -0.39 -0.04 -0.02 -0.04 1.46 0.97 2ogqA1 LYS 475 HD2 -0.28 0.04 -0.01 -0.04 1.69 1.40 2ogqA1 LYS 475 HD3 -0.33 -0.01 -0.07 -0.04 1.68 1.22 2ogqA1 LYS 475 HE2 -0.65 -0.03 -0.03 -0.04 2.99 2.24 2ogqA1 LYS 475 HE3 -0.24 0.03 -0.01 -0.04 2.99 2.73 2ogqA1 ILE 476 H -0.06 0.66 -0.06 -0.55 8.25 8.23 2ogqA1 ILE 476 HA 0.04 0.01 0.37 -0.75 4.18 3.85 2ogqA1 ILE 476 HB -0.07 0.09 0.08 -0.04 1.89 1.96 2ogqA1 ILE 476 HG12 -0.03 -0.04 -0.07 -0.04 1.49 1.31 2ogqA1 ILE 476 HG13 -0.07 0.10 -0.02 -0.04 1.21 1.18 2ogqA1 ILE 476 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.72 2ogqA1 ILE 476 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.64 2ogqA1 THR 477 H -0.03 0.54 -0.23 -0.55 8.28 8.02 2ogqA1 THR 477 HA 0.00 0.03 0.40 -0.75 4.39 4.07 2ogqA1 THR 477 HB -0.03 0.12 0.17 -0.04 4.32 4.54 2ogqA1 THR 477 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 2ogqA1 LEU 478 H 0.04 0.44 -0.28 -0.55 8.37 8.03 2ogqA1 LEU 478 HA -0.03 0.02 0.30 -0.75 4.35 3.87 2ogqA1 LEU 478 HB2 0.08 0.21 0.19 -0.04 1.64 2.08 2ogqA1 LEU 478 HB3 0.40 0.02 -0.04 -0.04 1.64 1.98 2ogqA1 LEU 478 HG 0.09 -0.06 -0.07 -0.04 1.64 1.56 2ogqA1 LEU 478 HD13 -0.73 -0.01 -0.01 -0.04 0.93 0.14 2ogqA1 LEU 478 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 2ogqA1 LEU 479 H 0.21 0.66 -0.15 -0.55 8.37 8.55 2ogqA1 LEU 479 HA 0.27 -0.02 0.41 -0.75 4.35 4.25 2ogqA1 LEU 479 HB2 0.19 0.01 0.02 -0.04 1.64 1.81 2ogqA1 LEU 479 HB3 0.10 0.09 0.08 -0.04 1.64 1.86 2ogqA1 LEU 479 HG -0.05 -0.04 -0.12 -0.04 1.64 1.39 2ogqA1 LEU 479 HD13 -0.03 -0.00 -0.25 -0.04 0.93 0.61 2ogqA1 LEU 479 HD23 -0.00 -0.00 -0.36 -0.04 0.89 0.49 2ogqA1 LYS 480 H 0.07 0.68 -0.18 -0.55 8.42 8.44 2ogqA1 LYS 480 HA 0.03 0.01 0.41 -0.75 4.32 4.00 2ogqA1 LYS 480 HB2 0.03 0.10 0.13 -0.04 1.87 2.09 2ogqA1 LYS 480 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 2ogqA1 LYS 480 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2ogqA1 LYS 480 HG3 0.02 0.13 0.01 -0.04 1.46 1.57 2ogqA1 LYS 480 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 2ogqA1 LYS 480 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2ogqA1 LYS 480 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2ogqA1 LYS 480 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2ogqA1 TYR 481 H 0.14 0.53 -0.20 -0.55 8.29 8.21 2ogqA1 TYR 481 HA -0.03 0.01 0.49 -0.75 4.56 4.27 2ogqA1 TYR 481 HB2 -0.10 0.00 0.09 -0.04 3.06 3.02 2ogqA1 TYR 481 HB3 -0.20 0.13 0.18 -0.04 2.98 3.05 2ogqA1 TYR 481 HD2 -0.39 0.02 -0.08 -0.04 7.15 6.66 2ogqA1 TYR 481 HE2 -0.12 -0.01 -0.06 -0.04 6.85 6.62 2ogqA1 PHE 482 H 0.15 0.60 -0.07 -0.55 8.34 8.46 2ogqA1 PHE 482 HA -0.24 -0.02 0.40 -0.75 4.62 4.01 2ogqA1 PHE 482 HB2 -0.08 0.16 0.15 -0.04 3.15 3.33 2ogqA1 PHE 482 HB3 -0.13 -0.07 -0.08 -0.04 3.06 2.74 2ogqA1 PHE 482 HD2 -0.14 0.06 -0.10 -0.04 7.28 7.06 2ogqA1 PHE 482 HE2 -0.15 -0.03 -0.14 -0.04 7.38 7.02 2ogqA1 PHE 482 HZ 0.17 -0.04 -0.15 -0.04 7.32 7.26 2ogqA1 ARG 483 H 0.06 0.65 -0.16 -0.55 8.46 8.46 2ogqA1 ARG 483 HA -0.02 -0.01 0.33 -0.75 4.34 3.89 2ogqA1 ARG 483 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 2ogqA1 ARG 483 HB3 -0.02 0.09 0.14 -0.04 1.80 1.97 2ogqA1 ARG 483 HG2 -0.04 -0.02 -0.19 -0.04 1.67 1.38 2ogqA1 ARG 483 HG3 -0.04 -0.01 -0.02 -0.04 1.67 1.56 2ogqA1 ARG 483 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.11 2ogqA1 ARG 483 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 2ogqA1 ASN 484 H -0.07 0.62 -0.10 -0.55 8.53 8.43 2ogqA1 ASN 484 HA -0.08 0.02 0.45 -0.75 4.76 4.40 2ogqA1 ASN 484 HB2 -0.15 0.08 0.15 -0.04 2.88 2.93 2ogqA1 ASN 484 HB3 -0.10 -0.05 -0.05 -0.04 2.79 2.55 2ogqA1 ASN 484 HD21 -0.00 -0.07 -0.06 -0.04 7.03 6.86 2ogqA1 ASN 484 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.60 2ogqA1 TYR 485 H -0.20 0.62 -0.11 -0.55 8.29 8.05 2ogqA1 TYR 485 HA -0.17 0.01 0.48 -0.75 4.56 4.14 2ogqA1 TYR 485 HB2 -0.59 0.01 0.08 -0.04 3.06 2.51 2ogqA1 TYR 485 HB3 -0.32 0.06 0.10 -0.04 2.98 2.78 2ogqA1 TYR 485 HD2 0.02 0.01 -0.16 -0.04 7.15 6.97 2ogqA1 TYR 485 HE2 -0.09 0.01 -0.07 -0.04 6.85 6.66 2ogqA1 MET 486 H 0.02 0.67 -0.16 -0.55 8.47 8.46 2ogqA1 MET 486 HA -0.09 -0.01 0.40 -0.75 4.52 4.07 2ogqA1 MET 486 HB2 -0.02 0.14 0.05 -0.04 2.15 2.27 2ogqA1 MET 486 HB3 -0.03 -0.05 -0.11 -0.04 2.03 1.80 2ogqA1 MET 486 HG2 0.06 -0.03 -0.21 -0.04 2.63 2.41 2ogqA1 MET 486 HG3 0.12 0.15 -0.08 -0.04 2.56 2.71 2ogqA1 MET 486 HE3 -0.06 0.06 -0.36 -0.04 2.10 1.69 2ogqA1 SER 487 H -0.09 0.49 -0.20 -0.55 8.46 8.11 2ogqA1 SER 487 HA -0.08 0.02 0.37 -0.75 4.49 4.05 2ogqA1 SER 487 HB2 -0.07 0.06 0.12 -0.04 3.95 4.02 2ogqA1 SER 487 HB3 -0.10 0.12 0.16 -0.04 3.93 4.07 2ogqA1 GLU 488 H -0.23 0.42 -0.19 -0.55 8.60 8.06 2ogqA1 GLU 488 HA -0.20 0.04 0.42 -0.75 4.29 3.80 2ogqA1 GLU 488 HB2 -0.26 -0.06 0.06 -0.04 2.09 1.79 2ogqA1 GLU 488 HB3 -0.46 0.07 0.14 -0.04 1.99 1.69 2ogqA1 GLU 488 HG2 -0.40 -0.01 0.04 -0.04 2.34 1.93 2ogqA1 GLU 488 HG3 -0.37 -0.08 -0.01 -0.04 2.34 1.84 2ogqA1 HIS 489 H -0.27 0.31 -0.18 -0.55 8.41 7.73 2ogqA1 HIS 489 HA -0.22 0.19 0.76 -0.75 4.63 4.60 2ogqA1 HIS 489 HB2 -1.10 0.33 0.08 -0.04 3.26 2.53 2ogqA1 HIS 489 HB3 -0.59 -0.09 0.00 -0.04 3.20 2.48 2ogqA1 HIS 489 HD2 -0.14 0.05 -0.02 -0.04 6.97 6.82 2ogqA1 HIS 489 HE1 0.07 -0.05 -0.03 -0.04 7.75 7.70 2ogqA1 LEU 490 H -0.14 0.45 0.06 -0.55 8.37 8.19 2ogqA1 LEU 490 HA -0.09 0.12 1.00 -0.75 4.35 4.63 2ogqA1 LEU 490 HB2 -0.09 0.06 0.07 -0.04 1.64 1.64 2ogqA1 LEU 490 HB3 -0.11 0.02 0.04 -0.04 1.64 1.55 2ogqA1 LEU 490 HG -0.18 -0.04 -0.28 -0.04 1.64 1.10 2ogqA1 LEU 490 HD13 -0.10 -0.05 -0.05 -0.04 0.93 0.69 2ogqA1 LEU 490 HD23 -0.12 0.04 0.01 -0.04 0.89 0.79 2ogqA1 LEU 491 H -0.06 0.11 0.16 -0.55 8.37 8.03 2ogqA1 LEU 491 HA -0.02 0.12 0.66 -0.75 4.35 4.35 2ogqA1 LEU 491 HB2 -0.04 -0.03 0.06 -0.04 1.64 1.59 2ogqA1 LEU 491 HB3 -0.01 0.11 -0.03 -0.04 1.64 1.66 2ogqA1 LEU 491 HG -0.04 -0.03 -0.02 -0.04 1.64 1.50 2ogqA1 LEU 491 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2ogqA1 LEU 491 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2ogqA1 LYS 492 H 0.02 0.09 0.12 -0.55 8.42 8.10 2ogqA1 LYS 492 HA 0.08 0.11 0.32 -0.75 4.32 4.08 2ogqA1 LYS 492 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 2ogqA1 LYS 492 HB3 0.12 0.01 -0.04 -0.04 1.79 1.83 2ogqA1 LYS 492 HG2 0.09 -0.12 0.00 -0.04 1.46 1.39 2ogqA1 LYS 492 HG3 0.03 0.04 -0.06 -0.04 1.46 1.43 2ogqA1 LYS 492 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2ogqA1 LYS 492 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2ogqA1 LYS 492 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2ogqA1 LYS 492 HE3 0.10 -0.08 0.01 -0.04 2.99 2.99 2ogqA1 ALA 493 H 0.24 0.10 0.28 -0.55 8.40 8.47 2ogqA1 ALA 493 HA 0.15 0.13 0.43 -0.75 4.34 4.28 2ogqA1 ALA 493 HB3 0.29 -0.02 0.10 -0.04 1.41 1.75 2ogqA1 GLY 494 H 0.35 0.03 -0.27 -0.55 8.43 7.99 2ogqA1 GLY 494 HA2 0.46 0.27 0.32 -0.51 4.01 4.54 2ogqA1 GLY 494 HA3 0.35 -0.02 0.06 -0.51 4.01 3.89 2ogqA1 ARG 507 HA 0.10 -0.03 0.12 -0.75 4.34 3.77 2ogqA1 ARG 507 HB2 0.13 -0.02 0.11 -0.04 1.90 2.08 2ogqA1 ARG 507 HB3 0.12 -0.05 0.08 -0.04 1.80 1.91 2ogqA1 ARG 507 HG2 0.08 0.02 0.01 -0.04 1.67 1.75 2ogqA1 ARG 507 HG3 0.07 -0.02 0.01 -0.04 1.67 1.69 2ogqA1 ARG 507 HD2 0.07 -0.01 0.01 -0.04 3.22 3.24 2ogqA1 ARG 507 HD3 0.07 0.01 0.02 -0.04 3.22 3.28 2ogqA1 LEU 508 H 0.09 0.02 0.05 -0.55 8.37 7.99 2ogqA1 LEU 508 HA -0.83 -0.00 0.65 -0.75 4.35 3.42 2ogqA1 LEU 508 HB2 0.05 -0.07 0.12 -0.04 1.64 1.70 2ogqA1 LEU 508 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.62 2ogqA1 LEU 508 HG -0.37 0.25 -0.19 -0.04 1.64 1.28 2ogqA1 LEU 508 HD13 -0.31 -0.04 0.05 -0.04 0.93 0.59 2ogqA1 LEU 508 HD23 -0.41 -0.04 -0.12 -0.04 0.89 0.28 2ogqA1 PRO 509 HA -0.18 0.18 0.43 -0.51 4.44 4.36 2ogqA1 PRO 509 HB2 -0.24 -0.10 0.00 -0.04 2.28 1.90 2ogqA1 PRO 509 HB3 -0.19 0.03 0.03 -0.04 2.02 1.85 2ogqA1 PRO 509 HG2 -0.30 -0.02 -0.09 -0.04 2.03 1.57 2ogqA1 PRO 509 HG3 -0.20 0.01 0.01 -0.04 2.03 1.82 2ogqA1 PRO 509 HD2 -1.40 -0.01 0.19 -0.04 3.68 2.42 2ogqA1 PRO 509 HD3 -0.87 0.28 0.26 -0.04 3.65 3.29 2ogqA1 TYR 510 H -0.57 0.11 0.13 -0.55 8.29 7.41 2ogqA1 TYR 510 HA -0.00 0.24 0.78 -0.75 4.56 4.82 2ogqA1 TYR 510 HB2 0.00 0.02 -0.03 -0.04 3.06 3.01 2ogqA1 TYR 510 HB3 -0.04 0.06 -0.11 -0.04 2.98 2.84 2ogqA1 TYR 510 HD2 -0.06 0.14 -0.38 -0.04 7.15 6.81 2ogqA1 TYR 510 HE2 -0.04 0.07 -0.08 -0.04 6.85 6.77 2ogqA1 LEU 511 H 0.12 0.15 -0.03 -0.55 8.37 8.06 2ogqA1 LEU 511 HA -0.28 0.06 0.46 -0.75 4.35 3.84 2ogqA1 LEU 511 HB2 -1.11 -0.04 -0.08 -0.04 1.64 0.36 2ogqA1 LEU 511 HB3 -0.14 0.01 0.00 -0.04 1.64 1.47 2ogqA1 LEU 511 HG 0.01 0.04 -0.38 -0.04 1.64 1.27 2ogqA1 LEU 511 HD13 -0.21 0.04 -0.13 -0.04 0.93 0.59 2ogqA1 LEU 511 HD23 -0.41 -0.01 -0.16 -0.04 0.89 0.27 2ogqA1 ARG 512 H -0.22 0.57 0.43 -0.55 8.46 8.69 2ogqA1 ARG 512 HA 0.14 0.11 0.60 -0.75 4.34 4.43 2ogqA1 ARG 512 HB2 -0.35 -0.11 -0.08 -0.04 1.90 1.32 2ogqA1 ARG 512 HB3 -0.54 0.08 -0.08 -0.04 1.80 1.22 2ogqA1 ARG 512 HG2 0.05 0.04 -0.22 -0.04 1.67 1.49 2ogqA1 ARG 512 HG3 0.05 0.00 -0.01 -0.04 1.67 1.67 2ogqA1 ARG 512 HD2 -0.21 -0.01 -0.16 -0.04 3.22 2.80 2ogqA1 ARG 512 HD3 0.12 0.04 -0.08 -0.04 3.22 3.26 2ogqA1 THR 513 H 0.01 0.41 0.25 -0.55 8.28 8.41 2ogqA1 THR 513 HA 0.14 0.12 0.55 -0.75 4.39 4.45 2ogqA1 THR 513 HB 0.11 0.22 -0.10 -0.04 4.32 4.51 2ogqA1 THR 513 HG23 0.30 -0.03 -0.12 -0.04 1.22 1.34 2ogqA1 TRP 514 H -0.08 0.36 0.23 -0.55 7.97 7.92 2ogqA1 TRP 514 HA -0.15 0.29 0.70 -0.75 4.62 4.71 2ogqA1 TRP 514 HB2 -0.21 0.06 0.15 -0.04 3.23 3.20 2ogqA1 TRP 514 HB3 -0.14 -0.06 -0.08 -0.04 3.23 2.91 2ogqA1 TRP 514 HD1 -0.03 0.01 -0.14 -0.04 7.22 7.02 2ogqA1 TRP 514 HE1 0.03 0.05 -0.04 -0.04 10.20 10.20 2ogqA1 TRP 514 HE3 -0.17 0.09 -0.22 -0.04 7.59 7.25 2ogqA1 TRP 514 HZ2 0.07 -0.02 -0.07 -0.04 7.44 7.38 2ogqA1 TRP 514 HZ3 -0.03 -0.00 -0.14 -0.04 7.13 6.92 2ogqA1 TRP 514 HH2 0.08 -0.04 -0.05 -0.04 7.19 7.14 2ogqA1 PHE 515 H -0.27 0.49 0.38 -0.55 8.34 8.39 2ogqA1 PHE 515 HA -0.85 0.09 0.29 -0.75 4.62 3.40 2ogqA1 PHE 515 HB2 -0.24 0.02 0.17 -0.04 3.15 3.05 2ogqA1 PHE 515 HB3 -0.35 0.17 0.17 -0.04 3.06 3.01 2ogqA1 PHE 515 HD2 -0.10 0.05 -0.37 -0.04 7.28 6.82 2ogqA1 PHE 515 HE2 -0.08 -0.01 -0.17 -0.04 7.38 7.08 2ogqA1 PHE 515 HZ -0.10 0.01 -0.04 -0.04 7.32 7.15 2ogqA1 ARG 516 H 0.12 0.24 0.21 -0.55 8.46 8.47 2ogqA1 ARG 516 HA 0.06 0.18 1.14 -0.75 4.34 4.98 2ogqA1 ARG 516 HB2 0.33 0.20 0.16 -0.04 1.90 2.55 2ogqA1 ARG 516 HB3 0.24 -0.06 0.09 -0.04 1.80 2.04 2ogqA1 ARG 516 HG2 0.32 -0.10 0.06 -0.04 1.67 1.91 2ogqA1 ARG 516 HG3 0.24 0.04 -0.04 -0.04 1.67 1.87 2ogqA1 ARG 516 HD2 0.35 -0.04 -0.06 -0.04 3.22 3.44 2ogqA1 ARG 516 HD3 0.38 -0.04 -0.03 -0.04 3.22 3.49 2ogqA1 THR 517 H 0.18 0.65 0.33 -0.55 8.28 8.89 2ogqA1 THR 517 HA 0.18 0.23 0.84 -0.75 4.39 4.88 2ogqA1 THR 517 HB 0.21 -0.04 0.18 -0.04 4.32 4.63 2ogqA1 THR 517 HG23 0.29 0.04 -0.14 -0.04 1.22 1.37 2ogqA1 ARG 518 H 0.16 0.16 0.16 -0.55 8.46 8.39 2ogqA1 ARG 518 HA 0.18 0.12 0.30 -0.75 4.34 4.19 2ogqA1 ARG 518 HB2 0.13 -0.03 0.04 -0.04 1.90 2.00 2ogqA1 ARG 518 HB3 0.12 0.04 0.08 -0.04 1.80 2.00 2ogqA1 ARG 518 HG2 0.09 0.05 0.06 -0.04 1.67 1.82 2ogqA1 ARG 518 HG3 0.11 -0.06 0.13 -0.04 1.67 1.81 2ogqA1 ARG 518 HD2 0.07 0.02 0.03 -0.04 3.22 3.30 2ogqA1 ARG 518 HD3 0.09 -0.02 0.02 -0.04 3.22 3.27 2ogqA1 SER 519 H 0.18 -0.04 -0.27 -0.55 8.46 7.78 2ogqA1 SER 519 HA 0.20 0.24 0.77 -0.75 4.49 4.95 2ogqA1 SER 519 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.96 2ogqA1 SER 519 HB3 0.06 0.02 -0.04 -0.04 3.93 3.92 2ogqA1 ALA 520 H -0.01 0.11 -0.04 -0.55 8.40 7.91 2ogqA1 ALA 520 HA -1.19 0.24 0.92 -0.75 4.34 3.55 2ogqA1 ALA 520 HB3 -0.50 0.00 -0.20 -0.04 1.41 0.67 2ogqA1 ILE 521 H -0.68 0.56 0.36 -0.55 8.25 7.94 2ogqA1 ILE 521 HA -0.19 0.20 0.99 -0.75 4.18 4.42 2ogqA1 ILE 521 HB -0.27 0.01 0.07 -0.04 1.89 1.66 2ogqA1 ILE 521 HG12 -0.40 -0.00 -0.21 -0.04 1.49 0.83 2ogqA1 ILE 521 HG13 -0.05 0.12 0.02 -0.04 1.21 1.26 2ogqA1 ILE 521 HG23 -0.72 0.01 0.00 -0.04 0.93 0.18 2ogqA1 ILE 521 HD13 -1.15 -0.01 -0.11 -0.04 0.88 -0.44 2ogqA1 ILE 522 H -0.36 0.71 0.35 -0.55 8.25 8.40 2ogqA1 ILE 522 HA -0.32 0.24 0.95 -0.75 4.18 4.30 2ogqA1 ILE 522 HB -1.33 -0.01 0.13 -0.04 1.89 0.64 2ogqA1 ILE 522 HG12 -0.52 0.01 -0.12 -0.04 1.49 0.81 2ogqA1 ILE 522 HG13 -0.31 0.03 -0.13 -0.04 1.21 0.76 2ogqA1 ILE 522 HG23 -0.33 0.01 -0.24 -0.04 0.93 0.33 2ogqA1 ILE 522 HD13 -0.30 -0.05 -0.43 -0.04 0.88 0.05 2ogqA1 LEU 523 H -0.16 0.71 0.33 -0.55 8.37 8.70 2ogqA1 LEU 523 HA -0.03 0.19 0.95 -0.75 4.35 4.70 2ogqA1 LEU 523 HB2 -0.11 -0.05 0.17 -0.04 1.64 1.61 2ogqA1 LEU 523 HB3 -0.16 -0.02 -0.08 -0.04 1.64 1.35 2ogqA1 LEU 523 HG -0.27 -0.08 -0.49 -0.04 1.64 0.75 2ogqA1 LEU 523 HD13 -0.20 -0.00 -0.15 -0.04 0.93 0.53 2ogqA1 LEU 523 HD23 -0.33 0.01 -0.16 -0.04 0.89 0.37 2ogqA1 HIS 524 H 0.07 0.86 0.38 -0.55 8.41 9.17 2ogqA1 HIS 524 HA -0.05 0.20 0.91 -0.75 4.63 4.93 2ogqA1 HIS 524 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.14 2ogqA1 HIS 524 HB3 -0.00 0.05 0.23 -0.04 3.20 3.43 2ogqA1 HIS 524 HD2 -0.02 0.26 -0.05 -0.04 6.97 7.11 2ogqA1 HIS 524 HE1 0.01 0.02 -0.12 -0.04 7.75 7.62 2ogqA1 LEU 525 H -0.02 0.75 0.30 -0.55 8.37 8.86 2ogqA1 LEU 525 HA -0.29 0.17 0.71 -0.75 4.35 4.19 2ogqA1 LEU 525 HB2 -0.08 -0.06 0.06 -0.04 1.64 1.52 2ogqA1 LEU 525 HB3 -0.18 -0.07 -0.01 -0.04 1.64 1.34 2ogqA1 LEU 525 HG -0.06 0.07 -0.17 -0.04 1.64 1.44 2ogqA1 LEU 525 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 2ogqA1 LEU 525 HD23 -0.23 0.00 -0.38 -0.04 0.89 0.24 2ogqA1 SER 526 H -0.47 0.46 0.28 -0.55 8.46 8.18 2ogqA1 SER 526 HA -0.43 0.13 0.21 -0.75 4.49 3.65 2ogqA1 SER 526 HB2 -0.69 0.09 0.11 -0.04 3.95 3.41 2ogqA1 SER 526 HB3 -1.70 0.07 0.07 -0.04 3.93 2.34 2ogqA1 ASN 527 H -0.18 -0.02 -0.39 -0.55 8.53 7.39 2ogqA1 ASN 527 HA -0.02 0.24 0.76 -0.75 4.76 4.99 2ogqA1 ASN 527 HB2 -0.00 0.05 0.17 -0.04 2.88 3.05 2ogqA1 ASN 527 HB3 -0.05 0.08 0.06 -0.04 2.79 2.83 2ogqA1 ASN 527 HD21 0.13 -0.00 0.02 -0.04 7.03 7.14 2ogqA1 ASN 527 HD22 0.14 0.09 0.05 -0.04 7.74 7.98 2ogqA1 GLY 528 H -0.02 0.47 -0.26 -0.55 8.43 8.07 2ogqA1 GLY 528 HA2 0.26 -0.00 0.27 -0.51 4.01 4.02 2ogqA1 GLY 528 HA3 -0.14 0.10 0.72 -0.51 4.01 4.17 2ogqA1 SER 529 H 0.00 -0.05 -0.23 -0.55 8.46 7.64 2ogqA1 SER 529 HA 0.04 0.27 0.57 -0.75 4.49 4.63 2ogqA1 SER 529 HB2 0.05 -0.15 0.06 -0.04 3.95 3.87 2ogqA1 SER 529 HB3 0.08 0.04 0.01 -0.04 3.93 4.01 2ogqA1 VAL 530 H 0.05 0.46 0.36 -0.55 8.24 8.56 2ogqA1 VAL 530 HA 0.06 0.23 0.92 -0.75 4.13 4.59 2ogqA1 VAL 530 HB 0.00 -0.05 0.14 -0.04 2.12 2.17 2ogqA1 VAL 530 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.65 2ogqA1 VAL 530 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.78 2ogqA1 GLN 531 H -0.02 0.71 0.34 -0.55 8.47 8.96 2ogqA1 GLN 531 HA -0.01 0.33 1.23 -0.75 4.36 5.16 2ogqA1 GLN 531 HB2 0.06 -0.07 0.10 -0.04 2.15 2.20 2ogqA1 GLN 531 HB3 -0.01 -0.01 0.18 -0.04 2.02 2.14 2ogqA1 GLN 531 HG2 -0.03 -0.02 -0.23 -0.04 2.40 2.08 2ogqA1 GLN 531 HG3 -0.00 0.15 0.04 -0.04 2.39 2.53 2ogqA1 GLN 531 HE21 0.27 0.52 0.07 -0.04 6.97 7.79 2ogqA1 GLN 531 HE22 0.10 -0.00 -0.10 -0.04 7.69 7.65 2ogqA1 ILE 532 H -0.07 0.63 0.36 -0.55 8.25 8.63 2ogqA1 ILE 532 HA -0.28 0.32 1.14 -0.75 4.18 4.60 2ogqA1 ILE 532 HB -0.12 -0.06 0.14 -0.04 1.89 1.80 2ogqA1 ILE 532 HG12 -0.17 0.02 -0.13 -0.04 1.49 1.17 2ogqA1 ILE 532 HG13 -0.08 -0.06 -0.49 -0.04 1.21 0.54 2ogqA1 ILE 532 HG23 -0.68 -0.00 -0.20 -0.04 0.93 -0.00 2ogqA1 ILE 532 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 2ogqA1 ASN 533 H -0.37 0.62 0.32 -0.55 8.53 8.56 2ogqA1 ASN 533 HA -0.12 0.22 1.06 -0.75 4.76 5.17 2ogqA1 ASN 533 HB2 -0.14 -0.12 0.15 -0.04 2.88 2.73 2ogqA1 ASN 533 HB3 0.09 0.10 -0.10 -0.04 2.79 2.85 2ogqA1 ASN 533 HD21 0.25 0.02 -0.15 -0.04 7.03 7.12 2ogqA1 ASN 533 HD22 0.44 -0.03 -0.10 -0.04 7.74 8.01 2ogqA1 PHE 534 H 0.05 0.92 0.30 -0.55 8.34 9.06 2ogqA1 PHE 534 HA -0.33 0.18 0.75 -0.75 4.62 4.46 2ogqA1 PHE 534 HB2 -0.08 0.01 0.15 -0.04 3.15 3.20 2ogqA1 PHE 534 HB3 -0.13 -0.10 0.05 -0.04 3.06 2.84 2ogqA1 PHE 534 HD2 -0.19 0.09 -0.18 -0.04 7.28 6.96 2ogqA1 PHE 534 HE2 -0.43 -0.01 -0.13 -0.04 7.38 6.77 2ogqA1 PHE 534 HZ 0.08 0.07 -0.07 -0.04 7.32 7.36 2ogqA1 PHE 535 H -0.27 0.66 0.33 -0.55 8.34 8.50 2ogqA1 PHE 535 HA 0.01 0.10 0.26 -0.75 4.62 4.23 2ogqA1 PHE 535 HB2 0.04 0.02 0.11 -0.04 3.15 3.27 2ogqA1 PHE 535 HB3 0.04 0.02 0.00 -0.04 3.06 3.08 2ogqA1 PHE 535 HD2 0.14 0.10 -0.15 -0.04 7.28 7.33 2ogqA1 PHE 535 HE2 0.24 0.12 -0.16 -0.04 7.38 7.54 2ogqA1 PHE 535 HZ -0.00 -0.03 -0.23 -0.04 7.32 7.01 2ogqA1 GLN 536 H 0.10 0.09 -0.06 -0.55 8.47 8.05 2ogqA1 GLN 536 HA 0.04 0.14 0.26 -0.75 4.36 4.04 2ogqA1 GLN 536 HB2 0.03 -0.07 0.08 -0.04 2.15 2.15 2ogqA1 GLN 536 HB3 0.02 0.03 -0.11 -0.04 2.02 1.92 2ogqA1 GLN 536 HG2 0.06 0.06 0.05 -0.04 2.40 2.53 2ogqA1 GLN 536 HG3 0.08 -0.01 0.07 -0.04 2.39 2.49 2ogqA1 GLN 536 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2ogqA1 GLN 536 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 2ogqA1 ASP 537 H 0.01 0.01 -0.16 -0.55 8.40 7.71 2ogqA1 ASP 537 HA 0.04 0.29 0.80 -0.75 4.63 5.00 2ogqA1 ASP 537 HB2 0.03 -0.00 0.17 -0.04 2.71 2.88 2ogqA1 ASP 537 HB3 0.01 0.04 -0.03 -0.04 2.70 2.69 2ogqA1 HIS 538 H -0.13 0.22 -0.10 -0.55 8.41 7.86 2ogqA1 HIS 538 HA 0.12 0.10 0.31 -0.75 4.63 4.40 2ogqA1 HIS 538 HB2 0.04 0.19 -0.03 -0.04 3.26 3.42 2ogqA1 HIS 538 HB3 0.05 0.01 0.17 -0.04 3.20 3.39 2ogqA1 HIS 538 HD2 0.05 -0.01 -0.20 -0.04 6.97 6.77 2ogqA1 HIS 538 HE1 0.08 -0.04 0.01 -0.04 7.75 7.76 2ogqA1 THR 539 H 0.09 -0.16 -0.44 -0.55 8.28 7.22 2ogqA1 THR 539 HA -0.08 0.37 0.64 -0.75 4.39 4.57 2ogqA1 THR 539 HB -0.09 0.05 0.11 -0.04 4.32 4.35 2ogqA1 THR 539 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 2ogqA1 LYS 540 H -0.18 0.48 0.39 -0.55 8.42 8.55 2ogqA1 LYS 540 HA 0.09 0.26 1.13 -0.75 4.32 5.06 2ogqA1 LYS 540 HB2 -0.18 -0.07 -0.02 -0.04 1.87 1.57 2ogqA1 LYS 540 HB3 -0.06 -0.00 -0.01 -0.04 1.79 1.67 2ogqA1 LYS 540 HG2 0.05 -0.05 -0.21 -0.04 1.46 1.21 2ogqA1 LYS 540 HG3 0.00 0.18 -0.45 -0.04 1.46 1.15 2ogqA1 LYS 540 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.55 2ogqA1 LYS 540 HD3 0.07 -0.06 -0.09 -0.04 1.68 1.56 2ogqA1 LYS 540 HE2 0.17 0.01 -0.01 -0.04 2.99 3.11 2ogqA1 LYS 540 HE3 0.22 -0.09 -0.08 -0.04 2.99 2.99 2ogqA1 LEU 541 H 0.04 0.58 0.42 -0.55 8.37 8.87 2ogqA1 LEU 541 HA 0.11 0.33 1.11 -0.75 4.35 5.14 2ogqA1 LEU 541 HB2 0.12 -0.07 0.16 -0.04 1.64 1.81 2ogqA1 LEU 541 HB3 0.11 0.01 -0.03 -0.04 1.64 1.68 2ogqA1 LEU 541 HG 0.41 -0.05 -0.22 -0.04 1.64 1.74 2ogqA1 LEU 541 HD13 0.21 -0.03 -0.20 -0.04 0.93 0.87 2ogqA1 LEU 541 HD23 0.20 0.01 -0.08 -0.04 0.89 0.98 2ogqA1 ILE 542 H -0.02 0.72 0.35 -0.55 8.25 8.75 2ogqA1 ILE 542 HA 0.02 0.19 1.01 -0.75 4.18 4.65 2ogqA1 ILE 542 HB -0.04 -0.06 0.20 -0.04 1.89 1.95 2ogqA1 ILE 542 HG12 0.05 -0.04 -0.01 -0.04 1.49 1.45 2ogqA1 ILE 542 HG13 -0.15 -0.03 -0.35 -0.04 1.21 0.64 2ogqA1 ILE 542 HG23 0.13 0.01 -0.11 -0.04 0.93 0.92 2ogqA1 ILE 542 HD13 -0.36 0.01 -0.12 -0.04 0.88 0.37 2ogqA1 LEU 543 H 0.03 0.82 0.31 -0.55 8.37 9.00 2ogqA1 LEU 543 HA 0.04 0.17 0.87 -0.75 4.35 4.68 2ogqA1 LEU 543 HB2 0.03 -0.01 0.26 -0.04 1.64 1.87 2ogqA1 LEU 543 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 2ogqA1 LEU 543 HG 0.05 -0.12 -0.19 -0.04 1.64 1.34 2ogqA1 LEU 543 HD13 0.03 0.02 -0.06 -0.04 0.93 0.87 2ogqA1 LEU 543 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2ogqA1 CYS 544 H 0.04 0.83 0.32 -0.55 8.50 9.14 2ogqA1 CYS 544 HA 0.02 0.16 0.85 -0.75 4.58 4.85 2ogqA1 CYS 544 HB2 0.05 0.05 -0.09 -0.04 2.97 2.95 2ogqA1 CYS 544 HB3 0.04 0.06 0.10 -0.04 2.97 3.13 2ogqA1 PRO 545 HA 0.02 0.06 0.45 -0.51 4.44 4.46 2ogqA1 PRO 545 HB2 0.07 0.03 0.08 -0.04 2.28 2.41 2ogqA1 PRO 545 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 2ogqA1 PRO 545 HG2 -0.21 -0.00 0.07 -0.04 2.03 1.85 2ogqA1 PRO 545 HG3 0.02 0.19 0.03 -0.04 2.03 2.23 2ogqA1 PRO 545 HD2 -0.05 0.05 0.03 -0.04 3.68 3.67 2ogqA1 PRO 545 HD3 0.01 0.24 -0.05 -0.04 3.65 3.80 2ogqA1 LEU 546 H -0.07 0.12 -0.17 -0.55 8.37 7.70 2ogqA1 LEU 546 HA 0.01 0.09 0.38 -0.75 4.35 4.07 2ogqA1 LEU 546 HB2 -0.10 -0.01 0.11 -0.04 1.64 1.61 2ogqA1 LEU 546 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 2ogqA1 LEU 546 HG 0.02 0.01 0.04 -0.04 1.64 1.67 2ogqA1 LEU 546 HD13 -0.09 0.01 0.05 -0.04 0.93 0.86 2ogqA1 LEU 546 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2ogqA1 MET 547 H 0.01 0.04 -0.24 -0.55 8.47 7.74 2ogqA1 MET 547 HA 0.03 0.21 0.75 -0.75 4.52 4.75 2ogqA1 MET 547 HB2 0.03 -0.00 0.02 -0.04 2.15 2.16 2ogqA1 MET 547 HB3 0.03 -0.01 0.07 -0.04 2.03 2.08 2ogqA1 MET 547 HG2 0.03 0.08 -0.15 -0.04 2.63 2.54 2ogqA1 MET 547 HG3 0.02 -0.11 -0.21 -0.04 2.56 2.23 2ogqA1 MET 547 HE3 0.03 0.01 -0.04 -0.04 2.10 2.05 2ogqA1 ALA 548 H 0.03 0.21 -0.39 -0.55 8.40 7.70 2ogqA1 ALA 548 HA 0.03 0.00 0.34 -0.75 4.34 3.96 2ogqA1 ALA 548 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2ogqA1 ALA 549 H 0.04 0.44 0.10 -0.55 8.40 8.43 2ogqA1 ALA 549 HA 0.07 0.09 1.02 -0.75 4.34 4.76 2ogqA1 ALA 549 HB3 0.05 0.03 -0.09 -0.04 1.41 1.35 2ogqA1 VAL 550 H 0.11 0.58 0.34 -0.55 8.24 8.72 2ogqA1 VAL 550 HA 0.06 0.29 0.98 -0.75 4.13 4.71 2ogqA1 VAL 550 HB 0.06 -0.00 -0.11 -0.04 2.12 2.03 2ogqA1 VAL 550 HG13 0.13 -0.01 -0.07 -0.04 0.97 0.98 2ogqA1 VAL 550 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.76 2ogqA1 THR 551 H 0.03 0.77 0.37 -0.55 8.28 8.90 2ogqA1 THR 551 HA -0.00 0.28 1.13 -0.75 4.39 5.04 2ogqA1 THR 551 HB -0.12 -0.07 0.17 -0.04 4.32 4.25 2ogqA1 THR 551 HG23 -0.25 -0.00 -0.25 -0.04 1.22 0.67 2ogqA1 TYR 552 H 0.11 0.71 0.35 -0.55 8.29 8.90 2ogqA1 TYR 552 HA -0.06 0.27 1.03 -0.75 4.56 5.05 2ogqA1 TYR 552 HB2 0.12 -0.03 -0.00 -0.04 3.06 3.11 2ogqA1 TYR 552 HB3 0.14 -0.02 0.16 -0.04 2.98 3.21 2ogqA1 TYR 552 HD2 0.03 0.05 -0.04 -0.04 7.15 7.15 2ogqA1 TYR 552 HE2 -0.03 -0.05 -0.10 -0.04 6.85 6.63 2ogqA1 ILE 553 H -0.43 0.69 0.31 -0.55 8.25 8.27 2ogqA1 ILE 553 HA -0.45 0.33 0.80 -0.75 4.18 4.11 2ogqA1 ILE 553 HB -0.39 -0.07 0.19 -0.04 1.89 1.58 2ogqA1 ILE 553 HG12 -2.13 0.01 -0.21 -0.04 1.49 -0.88 2ogqA1 ILE 553 HG13 -0.86 -0.11 -0.34 -0.04 1.21 -0.14 2ogqA1 ILE 553 HG23 -0.25 0.06 -0.15 -0.04 0.93 0.55 2ogqA1 ILE 553 HD13 -0.82 -0.00 -0.18 -0.04 0.88 -0.16 2ogqA1 ASP 554 H -0.25 0.45 0.17 -0.55 8.40 8.22 2ogqA1 ASP 554 HA -0.51 0.11 0.58 -0.75 4.63 4.06 2ogqA1 ASP 554 HB2 -0.03 -0.07 0.17 -0.04 2.71 2.74 2ogqA1 ASP 554 HB3 -0.11 0.05 0.03 -0.04 2.70 2.63 2ogqA1 GLU 555 H -0.03 0.08 0.15 -0.55 8.60 8.25 2ogqA1 GLU 555 HA 0.01 0.29 0.33 -0.75 4.29 4.17 2ogqA1 GLU 555 HB2 0.05 0.12 0.20 -0.04 2.09 2.42 2ogqA1 GLU 555 HB3 0.03 -0.02 0.16 -0.04 1.99 2.12 2ogqA1 GLU 555 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 2ogqA1 GLU 555 HG3 0.03 0.01 0.07 -0.04 2.34 2.40 2ogqA1 LYS 556 H -0.02 -0.08 -0.39 -0.55 8.42 7.38 2ogqA1 LYS 556 HA 0.00 0.31 0.91 -0.75 4.32 4.79 2ogqA1 LYS 556 HB2 0.01 -0.08 0.03 -0.04 1.87 1.78 2ogqA1 LYS 556 HB3 0.01 0.06 0.15 -0.04 1.79 1.97 2ogqA1 LYS 556 HG2 0.01 0.09 -0.08 -0.04 1.46 1.44 2ogqA1 LYS 556 HG3 0.01 -0.16 -0.10 -0.04 1.46 1.16 2ogqA1 LYS 556 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 2ogqA1 LYS 556 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2ogqA1 LYS 556 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2ogqA1 LYS 556 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 2ogqA1 ARG 557 H -0.03 0.57 -0.20 -0.55 8.46 8.25 2ogqA1 ARG 557 HA 0.00 0.15 0.27 -0.75 4.34 4.00 2ogqA1 ARG 557 HB2 0.04 0.19 0.11 -0.04 1.90 2.20 2ogqA1 ARG 557 HB3 0.11 -0.08 0.22 -0.04 1.80 2.00 2ogqA1 ARG 557 HG2 0.04 0.20 0.02 -0.04 1.67 1.88 2ogqA1 ARG 557 HG3 0.01 -0.05 -0.32 -0.04 1.67 1.27 2ogqA1 ARG 557 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.05 2ogqA1 ARG 557 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.07 2ogqA1 ASP 558 H 0.01 -0.08 -0.56 -0.55 8.40 7.21 2ogqA1 ASP 558 HA 0.09 0.11 0.59 -0.75 4.63 4.66 2ogqA1 ASP 558 HB2 0.00 -0.17 0.05 -0.04 2.71 2.56 2ogqA1 ASP 558 HB3 0.03 0.08 -0.06 -0.04 2.70 2.70 2ogqA1 PHE 559 H 0.26 0.17 0.19 -0.55 8.34 8.41 2ogqA1 PHE 559 HA -0.17 0.21 0.68 -0.75 4.62 4.59 2ogqA1 PHE 559 HB2 -0.15 -0.01 0.14 -0.04 3.15 3.08 2ogqA1 PHE 559 HB3 -0.20 -0.02 -0.10 -0.04 3.06 2.70 2ogqA1 PHE 559 HD2 -0.34 0.04 -0.12 -0.04 7.28 6.82 2ogqA1 PHE 559 HE2 -1.28 0.05 -0.12 -0.04 7.38 5.99 2ogqA1 PHE 559 HZ -0.95 -0.05 -0.18 -0.04 7.32 6.10 2ogqA1 ARG 560 H -0.06 0.58 0.27 -0.55 8.46 8.70 2ogqA1 ARG 560 HA -0.12 0.11 0.54 -0.75 4.34 4.12 2ogqA1 ARG 560 HB2 0.01 -0.04 0.11 -0.04 1.90 1.93 2ogqA1 ARG 560 HB3 -0.39 0.01 0.01 -0.04 1.80 1.38 2ogqA1 ARG 560 HG2 -0.04 0.06 0.06 -0.04 1.67 1.70 2ogqA1 ARG 560 HG3 0.01 -0.01 -0.51 -0.04 1.67 1.12 2ogqA1 ARG 560 HD2 0.17 -0.05 -0.06 -0.04 3.22 3.24 2ogqA1 ARG 560 HD3 0.06 0.00 -0.04 -0.04 3.22 3.20 2ogqA1 THR 561 H -0.23 0.19 0.09 -0.55 8.28 7.78 2ogqA1 THR 561 HA -0.12 0.29 1.09 -0.75 4.39 4.89 2ogqA1 THR 561 HB -0.08 -0.04 -0.02 -0.04 4.32 4.14 2ogqA1 THR 561 HG23 -0.00 0.01 -0.45 -0.04 1.22 0.74 2ogqA1 TYR 562 H 0.07 0.67 0.34 -0.55 8.29 8.83 2ogqA1 TYR 562 HA 0.02 0.23 0.72 -0.75 4.56 4.78 2ogqA1 TYR 562 HB2 0.01 -0.07 -0.01 -0.04 3.06 2.96 2ogqA1 TYR 562 HB3 0.02 0.09 -0.13 -0.04 2.98 2.92 2ogqA1 TYR 562 HD2 0.02 0.05 -0.21 -0.04 7.15 6.97 2ogqA1 TYR 562 HE2 0.04 0.02 -0.13 -0.04 6.85 6.74 2ogqA1 ARG 563 H 0.13 0.57 0.24 -0.55 8.46 8.85 2ogqA1 ARG 563 HA 0.08 0.22 1.00 -0.75 4.34 4.88 2ogqA1 ARG 563 HB2 0.09 0.00 0.20 -0.04 1.90 2.15 2ogqA1 ARG 563 HB3 0.06 -0.09 0.07 -0.04 1.80 1.80 2ogqA1 ARG 563 HG2 0.05 -0.03 0.01 -0.04 1.67 1.67 2ogqA1 ARG 563 HG3 0.06 0.02 0.04 -0.04 1.67 1.75 2ogqA1 ARG 563 HD2 0.04 -0.07 0.05 -0.04 3.22 3.20 2ogqA1 ARG 563 HD3 0.04 0.25 0.09 -0.04 3.22 3.56 2ogqA1 LEU 564 H 0.05 0.81 0.41 -0.55 8.37 9.09 2ogqA1 LEU 564 HA 0.03 0.01 0.19 -0.75 4.35 3.83 2ogqA1 LEU 564 HB2 0.03 0.08 0.11 -0.04 1.64 1.82 2ogqA1 LEU 564 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2ogqA1 LEU 564 HG 0.04 0.03 -0.26 -0.04 1.64 1.41 2ogqA1 LEU 564 HD13 0.03 0.01 -0.24 -0.04 0.93 0.68 2ogqA1 LEU 564 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2ogqA1 SER 565 H 0.03 0.19 -0.05 -0.55 8.46 8.09 2ogqA1 SER 565 HA -0.00 0.08 0.41 -0.75 4.49 4.22 2ogqA1 SER 565 HB2 0.00 0.04 0.04 -0.04 3.95 3.98 2ogqA1 SER 565 HB3 0.01 0.03 0.11 -0.04 3.93 4.03 2ogqA1 LEU 566 H 0.06 0.13 -0.32 -0.55 8.37 7.70 2ogqA1 LEU 566 HA 0.03 0.08 0.67 -0.75 4.35 4.37 2ogqA1 LEU 566 HB2 0.16 0.13 0.19 -0.04 1.64 2.08 2ogqA1 LEU 566 HB3 0.33 0.03 0.09 -0.04 1.64 2.04 2ogqA1 LEU 566 HG 0.09 -0.13 0.03 -0.04 1.64 1.59 2ogqA1 LEU 566 HD13 0.11 0.04 0.06 -0.04 0.93 1.11 2ogqA1 LEU 566 HD23 0.16 0.01 -0.02 -0.04 0.89 1.00 2ogqA1 LEU 567 H 0.05 0.43 -0.08 -0.55 8.37 8.22 2ogqA1 LEU 567 HA 0.01 0.05 0.47 -0.75 4.35 4.13 2ogqA1 LEU 567 HB2 -0.03 0.17 0.10 -0.04 1.64 1.84 2ogqA1 LEU 567 HB3 -0.08 -0.05 -0.14 -0.04 1.64 1.32 2ogqA1 LEU 567 HG -0.00 0.11 -0.10 -0.04 1.64 1.60 2ogqA1 LEU 567 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.56 2ogqA1 LEU 567 HD23 -0.41 -0.02 -0.10 -0.04 0.89 0.32 2ogqA1 GLU 568 H -0.02 0.41 -0.21 -0.55 8.60 8.23 2ogqA1 GLU 568 HA -0.05 0.05 0.42 -0.75 4.29 3.95 2ogqA1 GLU 568 HB2 -0.05 0.26 0.14 -0.04 2.09 2.40 2ogqA1 GLU 568 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.87 2ogqA1 GLU 568 HG2 -0.05 0.05 0.03 -0.04 2.34 2.33 2ogqA1 GLU 568 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 2ogqA1 GLU 569 H -0.11 0.15 -0.37 -0.55 8.60 7.72 2ogqA1 GLU 569 HA -0.18 0.11 0.49 -0.75 4.29 3.96 2ogqA1 GLU 569 HB2 -0.25 0.00 0.09 -0.04 2.09 1.90 2ogqA1 GLU 569 HB3 -0.60 0.04 0.17 -0.04 1.99 1.56 2ogqA1 GLU 569 HG2 -0.80 0.00 -0.15 -0.04 2.34 1.35 2ogqA1 GLU 569 HG3 -0.29 -0.01 0.03 -0.04 2.34 2.03 2ogqA1 TYR 570 H -0.03 0.59 0.08 -0.55 8.29 8.38 2ogqA1 TYR 570 HA -0.01 0.14 0.53 -0.75 4.56 4.46 2ogqA1 TYR 570 HB2 -0.01 0.05 -0.03 -0.04 3.06 3.03 2ogqA1 TYR 570 HB3 -0.00 -0.14 0.02 -0.04 2.98 2.81 2ogqA1 TYR 570 HD2 0.01 0.04 -0.06 -0.04 7.15 7.09 2ogqA1 TYR 570 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 2ogqA1 GLY 571 H 0.01 0.39 -0.16 -0.55 8.43 8.13 2ogqA1 GLY 571 HA2 -0.04 0.09 0.36 -0.51 4.01 3.92 2ogqA1 GLY 571 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 2ogqA1 CYS 572 H -0.06 0.69 0.12 -0.55 8.50 8.70 2ogqA1 CYS 572 HA -0.10 0.01 0.59 -0.75 4.58 4.33 2ogqA1 CYS 572 HB2 -0.25 -0.19 0.10 -0.04 2.97 2.60 2ogqA1 CYS 572 HB3 -0.23 0.15 -0.24 -0.04 2.97 2.61 2ogqA1 CYS 573 H -0.12 0.07 0.13 -0.55 8.50 8.04 2ogqA1 CYS 573 HA -0.06 0.21 0.54 -0.75 4.58 4.52 2ogqA1 CYS 573 HB2 -0.05 -0.02 0.16 -0.04 2.97 3.02 2ogqA1 CYS 573 HB3 -0.05 0.12 0.15 -0.04 2.97 3.15 2ogqA1 LYS 574 H -0.06 0.23 0.17 -0.55 8.42 8.21 2ogqA1 LYS 574 HA -0.08 0.13 0.47 -0.75 4.32 4.09 2ogqA1 LYS 574 HB2 -0.05 0.04 0.08 -0.04 1.87 1.89 2ogqA1 LYS 574 HB3 -0.05 0.11 0.12 -0.04 1.79 1.93 2ogqA1 LYS 574 HG2 -0.04 -0.07 0.09 -0.04 1.46 1.40 2ogqA1 LYS 574 HG3 -0.05 -0.00 -0.20 -0.04 1.46 1.16 2ogqA1 LYS 574 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 2ogqA1 LYS 574 HD3 -0.03 0.06 0.02 -0.04 1.68 1.68 2ogqA1 LYS 574 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.97 2ogqA1 LYS 574 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 2ogqA1 GLU 575 H -0.09 0.06 -0.28 -0.55 8.60 7.74 2ogqA1 GLU 575 HA -0.12 0.14 0.46 -0.75 4.29 4.01 2ogqA1 GLU 575 HB2 -0.09 -0.07 0.07 -0.04 2.09 1.95 2ogqA1 GLU 575 HB3 -0.07 0.07 -0.03 -0.04 1.99 1.91 2ogqA1 GLU 575 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 2ogqA1 GLU 575 HG3 -0.05 0.06 0.01 -0.04 2.34 2.31 2ogqA1 LEU 576 H -0.25 0.07 -0.17 -0.55 8.37 7.48 2ogqA1 LEU 576 HA -0.52 0.09 0.39 -0.75 4.35 3.56 2ogqA1 LEU 576 HB2 -0.57 -0.01 0.03 -0.04 1.64 1.05 2ogqA1 LEU 576 HB3 -0.31 0.02 0.03 -0.04 1.64 1.34 2ogqA1 LEU 576 HG -0.27 0.04 -0.25 -0.04 1.64 1.11 2ogqA1 LEU 576 HD13 -0.40 -0.01 -0.05 -0.04 0.93 0.44 2ogqA1 LEU 576 HD23 -0.50 0.01 -0.09 -0.04 0.89 0.27 2ogqA1 ALA 577 H -0.16 0.39 -0.31 -0.55 8.40 7.78 2ogqA1 ALA 577 HA -0.10 0.07 0.28 -0.75 4.34 3.83 2ogqA1 ALA 577 HB3 -0.08 0.03 -0.04 -0.04 1.41 1.27 2ogqA1 SER 578 H -0.11 0.66 -0.17 -0.55 8.46 8.30 2ogqA1 SER 578 HA -0.04 0.05 0.45 -0.75 4.49 4.20 2ogqA1 SER 578 HB2 -0.06 -0.05 0.04 -0.04 3.95 3.84 2ogqA1 SER 578 HB3 -0.07 0.03 0.10 -0.04 3.93 3.95 2ogqA1 ARG 579 H -0.17 0.51 -0.26 -0.55 8.46 7.99 2ogqA1 ARG 579 HA -0.10 -0.00 0.43 -0.75 4.34 3.92 2ogqA1 ARG 579 HB2 -0.20 0.10 0.08 -0.04 1.90 1.83 2ogqA1 ARG 579 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 2ogqA1 ARG 579 HG2 -1.31 -0.05 -0.05 -0.04 1.67 0.23 2ogqA1 ARG 579 HG3 -0.42 0.00 -0.01 -0.04 1.67 1.20 2ogqA1 ARG 579 HD2 -0.18 0.01 -0.16 -0.04 3.22 2.85 2ogqA1 ARG 579 HD3 -0.04 -0.00 -0.13 -0.04 3.22 3.01 2ogqA1 LEU 580 H -0.06 0.56 -0.21 -0.55 8.37 8.11 2ogqA1 LEU 580 HA 0.05 -0.01 0.48 -0.75 4.35 4.12 2ogqA1 LEU 580 HB2 -0.05 0.11 0.09 -0.04 1.64 1.74 2ogqA1 LEU 580 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.51 2ogqA1 LEU 580 HG -0.07 0.08 -0.04 -0.04 1.64 1.57 2ogqA1 LEU 580 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.61 2ogqA1 LEU 580 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2ogqA1 ARG 581 H 0.00 0.51 -0.15 -0.55 8.46 8.27 2ogqA1 ARG 581 HA 0.02 0.06 0.65 -0.75 4.34 4.31 2ogqA1 ARG 581 HB2 0.03 0.12 0.17 -0.04 1.90 2.18 2ogqA1 ARG 581 HB3 0.03 -0.05 -0.03 -0.04 1.80 1.72 2ogqA1 ARG 581 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.63 2ogqA1 ARG 581 HG3 -0.02 0.13 0.05 -0.04 1.67 1.79 2ogqA1 ARG 581 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2ogqA1 ARG 581 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2ogqA1 TYR 582 H 0.19 0.60 -0.09 -0.55 8.29 8.44 2ogqA1 TYR 582 HA 0.06 0.01 0.47 -0.75 4.56 4.35 2ogqA1 TYR 582 HB2 0.08 0.05 0.08 -0.04 3.06 3.23 2ogqA1 TYR 582 HB3 0.23 0.14 0.05 -0.04 2.98 3.36 2ogqA1 TYR 582 HD2 0.14 0.04 -0.14 -0.04 7.15 7.16 2ogqA1 TYR 582 HE2 -0.00 -0.01 -0.11 -0.04 6.85 6.69 2ogqA1 ALA 583 H 0.19 0.54 -0.26 -0.55 8.40 8.32 2ogqA1 ALA 583 HA 0.07 -0.05 0.32 -0.75 4.34 3.93 2ogqA1 ALA 583 HB3 0.09 0.04 0.06 -0.04 1.41 1.56 2ogqA1 ARG 584 H 0.02 0.44 -0.37 -0.55 8.46 8.00 2ogqA1 ARG 584 HA 0.00 -0.01 0.28 -0.75 4.34 3.86 2ogqA1 ARG 584 HB2 0.02 0.08 0.07 -0.04 1.90 2.03 2ogqA1 ARG 584 HB3 0.01 0.13 0.14 -0.04 1.80 2.03 2ogqA1 ARG 584 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 2ogqA1 ARG 584 HG3 0.05 -0.01 -0.15 -0.04 1.67 1.52 2ogqA1 ARG 584 HD2 0.06 -0.00 -0.06 -0.04 3.22 3.18 2ogqA1 ARG 584 HD3 0.02 0.05 -0.05 -0.04 3.22 3.19 2ogqA1 THR 585 H -0.06 0.43 -0.15 -0.55 8.28 7.95 2ogqA1 THR 585 HA -0.06 0.02 0.40 -0.75 4.39 4.00 2ogqA1 THR 585 HB -0.30 0.13 0.09 -0.04 4.32 4.20 2ogqA1 THR 585 HG23 -0.11 -0.02 -0.06 -0.04 1.22 0.99 2ogqA1 MET 586 H -0.17 0.51 -0.18 -0.55 8.47 8.08 2ogqA1 MET 586 HA 0.08 -0.01 0.41 -0.75 4.52 4.25 2ogqA1 MET 586 HB2 -0.06 0.12 0.07 -0.04 2.15 2.24 2ogqA1 MET 586 HB3 -0.03 -0.06 -0.07 -0.04 2.03 1.83 2ogqA1 MET 586 HG2 -0.51 0.27 -0.05 -0.04 2.63 2.30 2ogqA1 MET 586 HG3 -0.09 -0.06 -0.13 -0.04 2.56 2.24 2ogqA1 MET 586 HE3 -0.51 -0.01 -0.16 -0.04 2.10 1.37 2ogqA1 VAL 587 H -0.02 0.66 -0.12 -0.55 8.24 8.21 2ogqA1 VAL 587 HA -0.03 -0.01 0.34 -0.75 4.13 3.68 2ogqA1 VAL 587 HB -0.02 0.11 0.07 -0.04 2.12 2.25 2ogqA1 VAL 587 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.75 2ogqA1 VAL 587 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 2ogqA1 ASP 588 H -0.03 0.57 -0.20 -0.55 8.40 8.20 2ogqA1 ASP 588 HA -0.03 0.01 0.52 -0.75 4.63 4.37 2ogqA1 ASP 588 HB2 -0.03 0.12 0.13 -0.04 2.71 2.89 2ogqA1 ASP 588 HB3 -0.05 0.13 0.13 -0.04 2.70 2.87 2ogqA1 LYS 589 H -0.04 0.45 -0.16 -0.55 8.42 8.12 2ogqA1 LYS 589 HA -0.11 0.03 0.46 -0.75 4.32 3.93 2ogqA1 LYS 589 HB2 -0.03 0.11 0.12 -0.04 1.87 2.03 2ogqA1 LYS 589 HB3 -0.40 -0.04 -0.06 -0.04 1.79 1.25 2ogqA1 LYS 589 HG2 -0.17 -0.03 0.01 -0.04 1.46 1.23 2ogqA1 LYS 589 HG3 -0.10 0.17 0.06 -0.04 1.46 1.55 2ogqA1 LYS 589 HD2 -0.13 -0.04 -0.06 -0.04 1.69 1.42 2ogqA1 LYS 589 HD3 -0.07 -0.03 -0.08 -0.04 1.68 1.46 2ogqA1 LYS 589 HE2 -0.37 -0.06 -0.08 -0.04 2.99 2.45 2ogqA1 LYS 589 HE3 -0.95 0.03 -0.07 -0.04 2.99 1.96 2ogqA1 LEU 590 H 0.05 0.58 -0.13 -0.55 8.37 8.32 2ogqA1 LEU 590 HA 0.07 -0.01 0.34 -0.75 4.35 4.00 2ogqA1 LEU 590 HB2 -0.04 0.10 0.09 -0.04 1.64 1.75 2ogqA1 LEU 590 HB3 -0.09 -0.02 -0.13 -0.04 1.64 1.36 2ogqA1 LEU 590 HG 0.20 0.10 -0.08 -0.04 1.64 1.81 2ogqA1 LEU 590 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.59 2ogqA1 LEU 590 HD23 0.15 -0.01 -0.16 -0.04 0.89 0.82 2ogqA1 LEU 591 H -0.04 0.52 -0.24 -0.55 8.37 8.07 2ogqA1 LEU 591 HA -0.04 0.02 0.41 -0.75 4.35 3.99 2ogqA1 LEU 591 HB2 -0.04 0.14 0.16 -0.04 1.64 1.86 2ogqA1 LEU 591 HB3 -0.04 -0.03 -0.05 -0.04 1.64 1.48 2ogqA1 LEU 591 HG -0.05 -0.02 -0.07 -0.04 1.64 1.46 2ogqA1 LEU 591 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2ogqA1 LEU 591 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2ogqA1 SER 592 H -0.05 0.40 -0.21 -0.55 8.46 8.05 2ogqA1 SER 592 HA -0.04 0.03 0.30 -0.75 4.49 4.02 2ogqA1 SER 592 HB2 -0.06 -0.06 0.03 -0.04 3.95 3.81 2ogqA1 SER 592 HB3 -0.05 -0.02 0.06 -0.04 3.93 3.88 2ogqA1 SER 593 H -0.08 0.58 -0.24 -0.55 8.46 8.18 2ogqA1 SER 593 HA -0.08 0.02 0.35 -0.75 4.49 4.03 2ogqA1 SER 593 HB2 -0.11 -0.08 0.05 -0.04 3.95 3.78 2ogqA1 SER 593 HB3 -0.17 -0.05 0.04 -0.04 3.93 3.72