============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 1.711 -18.135 6.824 -99.200 -91.000 TYR 21 0.840 -4.131 0.369 6.641 -99.200 -91.000 PHE 22 1.000 3.142 4.811 8.041 -99.200 -91.000 HIS 31 0.900 6.219 9.778 0.263 -99.200 -91.000 TYR 50 0.840 -5.441 -5.393 -0.157 -99.200 -91.000 TYR 51 0.840 -8.811 4.112 -4.555 -99.200 -91.000 HIS 53 0.900 -7.080 10.363 -1.210 -99.200 -91.000 TYR 54 0.840 0.025 6.677 -2.732 -99.200 -91.000 TRP 64 1.040 -7.408 0.179 -8.122 -99.200 -91.000 TRP6 64 1.020 -8.994 -1.266 -7.157 -99.200 -91.000 HIS 68 0.900 3.611 -4.990 -4.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2budA11 GLY 363 HA2 -0.19 -0.11 0.19 -0.51 4.01 3.40 2budA11 GLY 363 HA3 -0.08 -0.03 0.13 -0.51 4.01 3.52 2budA11 SER 364 H -0.30 0.01 0.07 -0.55 8.46 7.69 2budA11 SER 364 HA -0.05 0.15 0.49 -0.75 4.49 4.32 2budA11 SER 364 HB2 -0.01 -0.11 -0.04 -0.04 3.95 3.74 2budA11 SER 364 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 2budA11 HIS 365 H -0.16 0.00 0.13 -0.55 8.41 7.84 2budA11 HIS 365 HA 0.02 0.06 0.44 -0.75 4.63 4.39 2budA11 HIS 365 HB2 0.01 0.08 0.03 -0.04 3.26 3.34 2budA11 HIS 365 HB3 0.01 -0.01 0.11 -0.04 3.20 3.26 2budA11 HIS 365 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 2budA11 HIS 365 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61 2budA11 MET 366 H 0.12 0.09 0.16 -0.55 8.47 8.30 2budA11 MET 366 HA 0.08 0.07 0.43 -0.75 4.52 4.35 2budA11 MET 366 HB2 0.07 -0.03 0.10 -0.04 2.15 2.26 2budA11 MET 366 HB3 0.07 -0.02 0.02 -0.04 2.03 2.06 2budA11 MET 366 HG2 0.06 0.05 0.02 -0.04 2.63 2.73 2budA11 MET 366 HG3 0.06 -0.02 0.11 -0.04 2.56 2.68 2budA11 MET 366 HE3 0.06 -0.02 -0.06 -0.04 2.10 2.03 2budA11 ASP 367 H 0.08 0.17 0.09 -0.55 8.40 8.19 2budA11 ASP 367 HA 0.16 0.16 0.38 -0.75 4.63 4.58 2budA11 ASP 367 HB2 0.06 -0.02 0.00 -0.04 2.71 2.71 2budA11 ASP 367 HB3 0.07 0.01 -0.05 -0.04 2.70 2.69 2budA11 PRO 368 HA 0.03 0.12 0.38 -0.51 4.44 4.45 2budA11 PRO 368 HB2 0.01 0.02 0.22 -0.04 2.28 2.50 2budA11 PRO 368 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2budA11 PRO 368 HG2 0.02 0.03 -0.02 -0.04 2.03 2.01 2budA11 PRO 368 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2budA11 PRO 368 HD2 0.06 0.06 0.11 -0.04 3.68 3.87 2budA11 PRO 368 HD3 0.03 0.22 0.17 -0.04 3.65 4.03 2budA11 LEU 369 H 0.04 0.10 -0.93 -0.55 8.37 7.03 2budA11 LEU 369 HA 0.03 0.12 0.44 -0.75 4.35 4.18 2budA11 LEU 369 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 2budA11 LEU 369 HB3 0.02 0.16 -0.12 -0.04 1.64 1.66 2budA11 LEU 369 HG 0.04 -0.12 -0.36 -0.04 1.64 1.16 2budA11 LEU 369 HD13 0.03 0.00 -0.30 -0.04 0.93 0.62 2budA11 LEU 369 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 2budA11 MET 370 H 0.04 0.15 -0.06 -0.55 8.47 8.06 2budA11 MET 370 HA 0.04 0.12 0.40 -0.75 4.52 4.33 2budA11 MET 370 HB2 0.04 0.24 -0.05 -0.04 2.15 2.34 2budA11 MET 370 HB3 0.04 -0.07 0.00 -0.04 2.03 1.97 2budA11 MET 370 HG2 0.06 -0.10 0.01 -0.04 2.63 2.56 2budA11 MET 370 HG3 0.05 0.09 0.10 -0.04 2.56 2.76 2budA11 MET 370 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 2budA11 GLN 371 H 0.05 0.17 0.04 -0.55 8.47 8.18 2budA11 GLN 371 HA 0.06 0.04 0.53 -0.75 4.36 4.25 2budA11 GLN 371 HB2 0.05 0.00 0.09 -0.04 2.15 2.25 2budA11 GLN 371 HB3 0.06 0.02 0.15 -0.04 2.02 2.21 2budA11 GLN 371 HG2 0.06 -0.02 -0.20 -0.04 2.40 2.19 2budA11 GLN 371 HG3 0.04 -0.05 0.04 -0.04 2.39 2.38 2budA11 GLN 371 HE21 0.03 0.02 -0.02 -0.04 6.97 6.95 2budA11 GLN 371 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 2budA11 LYS 372 H 0.08 0.37 -1.14 -0.55 8.42 7.17 2budA11 LYS 372 HA 0.19 0.03 0.30 -0.75 4.32 4.08 2budA11 LYS 372 HB2 0.13 -0.02 -0.03 -0.04 1.87 1.90 2budA11 LYS 372 HB3 0.09 0.30 -0.02 -0.04 1.79 2.13 2budA11 LYS 372 HG2 0.04 0.01 -0.23 -0.04 1.46 1.24 2budA11 LYS 372 HG3 0.06 -0.15 -0.34 -0.04 1.46 1.00 2budA11 LYS 372 HD2 0.08 -0.01 -0.91 -0.04 1.69 0.82 2budA11 LYS 372 HD3 0.04 0.02 -0.25 -0.04 1.68 1.45 2budA11 LYS 372 HE2 0.04 -0.03 -0.16 -0.04 2.99 2.80 2budA11 LYS 372 HE3 0.03 -0.03 -0.15 -0.04 2.99 2.80 2budA11 ILE 373 H 0.29 0.13 0.03 -0.55 8.25 8.15 2budA11 ILE 373 HA 0.09 0.06 0.38 -0.75 4.18 3.96 2budA11 ILE 373 HB 0.25 -0.02 0.05 -0.04 1.89 2.12 2budA11 ILE 373 HG12 0.03 0.03 -0.02 -0.04 1.49 1.48 2budA11 ILE 373 HG13 -0.07 -0.01 0.03 -0.04 1.21 1.12 2budA11 ILE 373 HG23 0.08 -0.01 -0.25 -0.04 0.93 0.71 2budA11 ILE 373 HD13 -0.21 0.01 -0.07 -0.04 0.88 0.57 2budA11 ASP 374 H 0.08 0.17 0.07 -0.55 8.40 8.17 2budA11 ASP 374 HA 0.05 0.13 0.55 -0.75 4.63 4.61 2budA11 ASP 374 HB2 0.05 -0.01 0.13 -0.04 2.71 2.85 2budA11 ASP 374 HB3 0.04 0.05 0.05 -0.04 2.70 2.81 2budA11 ILE 375 H 0.05 0.45 -0.25 -0.55 8.25 7.95 2budA11 ILE 375 HA 0.03 0.05 0.18 -0.75 4.18 3.68 2budA11 ILE 375 HB -0.01 -0.02 -0.05 -0.04 1.89 1.77 2budA11 ILE 375 HG12 -0.09 0.00 -0.15 -0.04 1.49 1.21 2budA11 ILE 375 HG13 0.05 0.08 -0.12 -0.04 1.21 1.17 2budA11 ILE 375 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.70 2budA11 ILE 375 HD13 -0.02 -0.02 -0.36 -0.04 0.88 0.45 2budA11 SER 376 H 0.02 0.07 -0.35 -0.55 8.46 7.65 2budA11 SER 376 HA 0.01 0.03 0.38 -0.75 4.49 4.16 2budA11 SER 376 HB2 0.02 -0.00 0.11 -0.04 3.95 4.03 2budA11 SER 376 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2budA11 GLU 377 H 0.03 0.35 0.51 -0.55 8.60 8.94 2budA11 GLU 377 HA 0.02 0.02 0.45 -0.75 4.29 4.03 2budA11 GLU 377 HB2 0.03 -0.08 0.08 -0.04 2.09 2.08 2budA11 GLU 377 HB3 0.03 0.18 -0.14 -0.04 1.99 2.02 2budA11 GLU 377 HG2 0.06 0.29 -0.20 -0.04 2.34 2.45 2budA11 GLU 377 HG3 0.06 -0.05 -0.24 -0.04 2.34 2.06 2budA11 ASN 378 H 0.06 0.43 0.21 -0.55 8.53 8.68 2budA11 ASN 378 HA 0.04 0.11 0.69 -0.75 4.76 4.84 2budA11 ASN 378 HB2 0.04 -0.11 0.21 -0.04 2.88 2.98 2budA11 ASN 378 HB3 0.04 0.12 -0.06 -0.04 2.79 2.85 2budA11 ASN 378 HD21 0.08 -0.01 -0.06 -0.04 7.03 7.01 2budA11 ASN 378 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 2budA11 PRO 379 HA 0.03 0.18 0.45 -0.51 4.44 4.59 2budA11 PRO 379 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 2budA11 PRO 379 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2budA11 PRO 379 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2budA11 PRO 379 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 2budA11 PRO 379 HD2 0.02 0.11 0.08 -0.04 3.68 3.86 2budA11 PRO 379 HD3 0.03 -0.06 0.12 -0.04 3.65 3.70 2budA11 ASP 380 H 0.03 0.05 -0.25 -0.55 8.40 7.68 2budA11 ASP 380 HA 0.02 0.06 0.35 -0.75 4.63 4.30 2budA11 ASP 380 HB2 0.02 -0.02 0.00 -0.04 2.71 2.67 2budA11 ASP 380 HB3 0.01 0.00 0.01 -0.04 2.70 2.67 2budA11 LYS 381 H 0.06 0.11 -0.38 -0.55 8.42 7.65 2budA11 LYS 381 HA -0.02 -0.09 0.38 -0.75 4.32 3.84 2budA11 LYS 381 HB2 0.01 -0.10 0.14 -0.04 1.87 1.87 2budA11 LYS 381 HB3 0.14 0.21 0.16 -0.04 1.79 2.25 2budA11 LYS 381 HG2 -0.45 0.04 -0.31 -0.04 1.46 0.70 2budA11 LYS 381 HG3 -0.14 -0.04 0.02 -0.04 1.46 1.26 2budA11 LYS 381 HD2 -0.08 -0.03 0.01 -0.04 1.69 1.55 2budA11 LYS 381 HD3 -0.17 -0.02 -0.04 -0.04 1.68 1.42 2budA11 LYS 381 HE2 -0.15 -0.04 -0.01 -0.04 2.99 2.74 2budA11 LYS 381 HE3 -0.45 0.01 -0.03 -0.04 2.99 2.48 2budA11 ILE 382 H -0.07 0.05 0.23 -0.55 8.25 7.90 2budA11 ILE 382 HA 0.01 0.10 0.61 -0.75 4.18 4.15 2budA11 ILE 382 HB -0.21 -0.04 0.13 -0.04 1.89 1.74 2budA11 ILE 382 HG12 -0.06 0.07 0.13 -0.04 1.49 1.59 2budA11 ILE 382 HG13 -0.10 -0.06 0.04 -0.04 1.21 1.06 2budA11 ILE 382 HG23 -0.28 -0.01 -0.13 -0.04 0.93 0.47 2budA11 ILE 382 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.78 2budA11 TYR 383 H 0.13 0.33 0.22 -0.55 8.29 8.42 2budA11 TYR 383 HA -0.02 0.18 0.87 -0.75 4.56 4.83 2budA11 TYR 383 HB2 -0.12 0.14 0.13 -0.04 3.06 3.17 2budA11 TYR 383 HB3 -0.05 -0.02 -0.08 -0.04 2.98 2.79 2budA11 TYR 383 HD2 -0.06 -0.00 -0.15 -0.04 7.15 6.90 2budA11 TYR 383 HE2 -0.02 0.09 -0.07 -0.04 6.85 6.80 2budA11 PHE 384 H 0.40 0.32 0.13 -0.55 8.34 8.64 2budA11 PHE 384 HA -0.02 0.06 0.56 -0.75 4.62 4.47 2budA11 PHE 384 HB2 -0.03 0.07 -0.03 -0.04 3.15 3.12 2budA11 PHE 384 HB3 -0.03 -0.05 -0.13 -0.04 3.06 2.82 2budA11 PHE 384 HD2 -0.05 0.04 -0.06 -0.04 7.28 7.18 2budA11 PHE 384 HE2 -0.05 0.05 -0.02 -0.04 7.38 7.32 2budA11 PHE 384 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 2budA11 ILE 385 H 0.08 0.49 0.13 -0.55 8.25 8.40 2budA11 ILE 385 HA -0.00 0.44 0.85 -0.75 4.18 4.71 2budA11 ILE 385 HB 0.05 0.12 0.07 -0.04 1.89 2.09 2budA11 ILE 385 HG12 -0.51 -0.07 -0.22 -0.04 1.49 0.65 2budA11 ILE 385 HG13 -0.16 -0.01 -0.35 -0.04 1.21 0.64 2budA11 ILE 385 HG23 0.09 -0.02 -0.33 -0.04 0.93 0.63 2budA11 ILE 385 HD13 -0.25 -0.01 -0.40 -0.04 0.88 0.17 2budA11 ARG 386 H -0.01 0.59 0.16 -0.55 8.46 8.65 2budA11 ARG 386 HA 0.02 0.02 0.49 -0.75 4.34 4.11 2budA11 ARG 386 HB2 -0.00 -0.06 -0.01 -0.04 1.90 1.78 2budA11 ARG 386 HB3 -0.02 0.03 0.19 -0.04 1.80 1.95 2budA11 ARG 386 HG2 0.02 0.11 -0.12 -0.04 1.67 1.64 2budA11 ARG 386 HG3 0.01 0.11 -0.29 -0.04 1.67 1.46 2budA11 ARG 386 HD2 -0.01 -0.17 -0.41 -0.04 3.22 2.60 2budA11 ARG 386 HD3 0.00 0.08 -0.21 -0.04 3.22 3.05 2budA11 ARG 387 H 0.07 0.52 0.02 -0.55 8.46 8.51 2budA11 ARG 387 HA 0.08 0.04 0.31 -0.75 4.34 4.01 2budA11 ARG 387 HB2 0.07 -0.11 0.16 -0.04 1.90 1.98 2budA11 ARG 387 HB3 0.05 -0.11 0.11 -0.04 1.80 1.81 2budA11 ARG 387 HG2 0.12 -0.05 0.02 -0.04 1.67 1.72 2budA11 ARG 387 HG3 0.21 0.30 0.15 -0.04 1.67 2.29 2budA11 ARG 387 HD2 0.05 0.00 0.01 -0.04 3.22 3.24 2budA11 ARG 387 HD3 0.23 0.03 0.03 -0.04 3.22 3.48 2budA11 GLU 388 H 0.05 0.14 0.17 -0.55 8.60 8.41 2budA11 GLU 388 HA 0.06 0.18 0.41 -0.75 4.29 4.17 2budA11 GLU 388 HB2 0.04 -0.06 0.14 -0.04 2.09 2.17 2budA11 GLU 388 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 2budA11 GLU 388 HG2 0.09 0.05 0.08 -0.04 2.34 2.52 2budA11 GLU 388 HG3 0.07 -0.05 0.13 -0.04 2.34 2.45 2budA11 ASP 389 H 0.03 0.04 -0.14 -0.55 8.40 7.78 2budA11 ASP 389 HA 0.02 0.09 0.33 -0.75 4.63 4.31 2budA11 ASP 389 HB2 0.02 0.06 0.03 -0.04 2.71 2.78 2budA11 ASP 389 HB3 0.02 -0.02 0.06 -0.04 2.70 2.72 2budA11 GLY 390 H 0.03 0.12 -1.14 -0.55 8.43 6.89 2budA11 GLY 390 HA2 0.01 0.13 0.61 -0.51 4.01 4.25 2budA11 GLY 390 HA3 0.01 0.12 0.13 -0.51 4.01 3.77 2budA11 THR 391 H 0.02 0.00 -0.09 -0.55 8.28 7.66 2budA11 THR 391 HA -0.08 0.24 0.97 -0.75 4.39 4.77 2budA11 THR 391 HB -0.04 0.13 -0.01 -0.04 4.32 4.36 2budA11 THR 391 HG23 0.04 0.04 -0.28 -0.04 1.22 0.98 2budA11 VAL 392 H -0.14 0.17 0.13 -0.55 8.24 7.85 2budA11 VAL 392 HA -0.02 0.32 0.59 -0.75 4.13 4.26 2budA11 VAL 392 HB -0.07 -0.15 0.09 -0.04 2.12 1.95 2budA11 VAL 392 HG13 0.12 -0.01 -0.22 -0.04 0.97 0.82 2budA11 VAL 392 HG23 -0.03 0.05 -0.03 -0.04 0.95 0.89 2budA11 HIS 393 H 0.12 0.54 0.37 -0.55 8.41 8.89 2budA11 HIS 393 HA 0.08 0.04 0.71 -0.75 4.63 4.71 2budA11 HIS 393 HB2 0.18 0.00 0.06 -0.04 3.26 3.46 2budA11 HIS 393 HB3 0.12 0.03 0.05 -0.04 3.20 3.35 2budA11 HIS 393 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.80 2budA11 HIS 393 HE1 0.02 -0.17 -0.04 -0.04 7.75 7.51 2budA11 ARG 394 H 0.07 0.12 0.14 -0.55 8.46 8.23 2budA11 ARG 394 HA -0.30 0.12 0.38 -0.75 4.34 3.79 2budA11 ARG 394 HB2 -0.11 0.03 0.12 -0.04 1.90 1.90 2budA11 ARG 394 HB3 -0.24 -0.01 0.03 -0.04 1.80 1.54 2budA11 ARG 394 HG2 -0.85 0.04 -0.09 -0.04 1.67 0.73 2budA11 ARG 394 HG3 -0.22 -0.05 0.04 -0.04 1.67 1.40 2budA11 ARG 394 HD2 -0.09 0.01 0.01 -0.04 3.22 3.11 2budA11 ARG 394 HD3 -0.20 0.00 -0.01 -0.04 3.22 2.97 2budA11 GLY 395 H -0.21 0.56 0.29 -0.55 8.43 8.51 2budA11 GLY 395 HA2 -0.49 0.05 0.17 -0.51 4.01 3.23 2budA11 GLY 395 HA3 -0.27 -0.06 0.43 -0.51 4.01 3.60 2budA11 GLN 396 H -0.16 0.55 0.12 -0.55 8.47 8.43 2budA11 GLN 396 HA -0.04 0.14 0.81 -0.75 4.36 4.52 2budA11 GLN 396 HB2 0.02 -0.07 0.16 -0.04 2.15 2.21 2budA11 GLN 396 HB3 -0.01 0.20 0.03 -0.04 2.02 2.20 2budA11 GLN 396 HG2 -0.01 0.11 -0.01 -0.04 2.40 2.45 2budA11 GLN 396 HG3 -0.05 -0.09 0.08 -0.04 2.39 2.29 2budA11 GLN 396 HE21 0.10 -0.03 -0.01 -0.04 6.97 6.98 2budA11 GLN 396 HE22 0.21 -0.01 0.03 -0.04 7.69 7.87 2budA11 VAL 397 H -0.23 0.24 0.24 -0.55 8.24 7.94 2budA11 VAL 397 HA -0.22 0.35 0.84 -0.75 4.13 4.34 2budA11 VAL 397 HB -0.44 -0.02 0.08 -0.04 2.12 1.70 2budA11 VAL 397 HG13 -0.05 -0.03 -0.01 -0.04 0.97 0.84 2budA11 VAL 397 HG23 -0.60 -0.01 -0.05 -0.04 0.95 0.25 2budA11 LEU 398 H -0.07 0.17 0.19 -0.55 8.37 8.12 2budA11 LEU 398 HA -0.03 0.23 0.96 -0.75 4.35 4.75 2budA11 LEU 398 HB2 0.19 -0.06 0.02 -0.04 1.64 1.75 2budA11 LEU 398 HB3 0.01 -0.00 0.01 -0.04 1.64 1.61 2budA11 LEU 398 HG 0.02 0.05 -0.36 -0.04 1.64 1.31 2budA11 LEU 398 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.91 2budA11 LEU 398 HD23 -0.00 0.06 -0.17 -0.04 0.89 0.74 2budA11 GLN 399 H -0.09 0.03 0.28 -0.55 8.47 8.15 2budA11 GLN 399 HA -0.08 0.24 0.85 -0.75 4.36 4.62 2budA11 GLN 399 HB2 -0.33 -0.05 0.05 -0.04 2.15 1.77 2budA11 GLN 399 HB3 -0.05 0.01 0.17 -0.04 2.02 2.11 2budA11 GLN 399 HG2 -0.06 0.12 -0.01 -0.04 2.40 2.40 2budA11 GLN 399 HG3 -0.11 -0.10 -0.48 -0.04 2.39 1.65 2budA11 GLN 399 HE21 -0.06 -0.00 -0.03 -0.04 6.97 6.84 2budA11 GLN 399 HE22 -0.07 0.03 -0.05 -0.04 7.69 7.56 2budA11 SER 400 H -0.05 0.29 0.25 -0.55 8.46 8.41 2budA11 SER 400 HA -0.14 0.35 0.89 -0.75 4.49 4.84 2budA11 SER 400 HB2 -1.04 -0.00 0.01 -0.04 3.95 2.88 2budA11 SER 400 HB3 -0.76 0.06 -0.09 -0.04 3.93 3.10 2budA11 ARG 401 H 0.06 0.54 0.38 -0.55 8.46 8.89 2budA11 ARG 401 HA 0.01 0.07 0.68 -0.75 4.34 4.35 2budA11 ARG 401 HB2 0.01 -0.00 0.02 -0.04 1.90 1.89 2budA11 ARG 401 HB3 0.16 0.04 -0.20 -0.04 1.80 1.76 2budA11 ARG 401 HG2 0.28 -0.03 0.07 -0.04 1.67 1.94 2budA11 ARG 401 HG3 -0.03 0.16 -0.07 -0.04 1.67 1.70 2budA11 ARG 401 HD2 -0.19 0.01 -0.07 -0.04 3.22 2.93 2budA11 ARG 401 HD3 -0.37 -0.02 -0.07 -0.04 3.22 2.71 2budA11 THR 402 H 0.00 0.13 0.09 -0.55 8.28 7.95 2budA11 THR 402 HA 0.03 0.13 0.36 -0.75 4.39 4.16 2budA11 THR 402 HB 0.02 -0.14 0.26 -0.04 4.32 4.42 2budA11 THR 402 HG23 0.02 0.07 0.08 -0.04 1.22 1.36 2budA11 THR 403 H 0.00 0.22 0.18 -0.55 8.28 8.14 2budA11 THR 403 HA -0.03 0.19 0.41 -0.75 4.39 4.20 2budA11 THR 403 HB -0.00 -0.15 0.02 -0.04 4.32 4.14 2budA11 THR 403 HG23 -0.03 0.04 0.12 -0.04 1.22 1.31 2budA11 GLU 404 H -0.02 0.18 0.12 -0.55 8.60 8.34 2budA11 GLU 404 HA -0.01 0.11 0.34 -0.75 4.29 3.97 2budA11 GLU 404 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 2budA11 GLU 404 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 2budA11 GLU 404 HG2 -0.02 0.05 0.06 -0.04 2.34 2.39 2budA11 GLU 404 HG3 -0.02 -0.05 0.12 -0.04 2.34 2.35 2budA11 ASN 405 H -0.00 -0.03 -0.25 -0.55 8.53 7.70 2budA11 ASN 405 HA 0.00 0.14 0.42 -0.75 4.76 4.57 2budA11 ASN 405 HB2 0.00 0.02 0.07 -0.04 2.88 2.93 2budA11 ASN 405 HB3 0.01 -0.15 0.09 -0.04 2.79 2.70 2budA11 ASN 405 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 2budA11 ASN 405 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2budA11 ALA 406 H 0.01 -0.10 -0.10 -0.55 8.40 7.65 2budA11 ALA 406 HA 0.02 -0.08 0.40 -0.75 4.34 3.92 2budA11 ALA 406 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 2budA11 ALA 407 H 0.02 -0.15 -0.01 -0.55 8.40 7.72 2budA11 ALA 407 HA 0.02 0.18 0.60 -0.75 4.34 4.40 2budA11 ALA 407 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 2budA11 ALA 408 H 0.03 -0.13 0.11 -0.55 8.40 7.87 2budA11 ALA 408 HA 0.04 0.11 0.40 -0.75 4.34 4.14 2budA11 ALA 408 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 2budA11 PRO 409 HA 0.05 0.12 0.43 -0.51 4.44 4.54 2budA11 PRO 409 HB2 0.02 -0.11 -0.08 -0.04 2.28 2.07 2budA11 PRO 409 HB3 0.03 0.12 0.04 -0.04 2.02 2.17 2budA11 PRO 409 HG2 0.01 -0.14 0.07 -0.04 2.03 1.94 2budA11 PRO 409 HG3 0.02 0.17 0.07 -0.04 2.03 2.24 2budA11 PRO 409 HD2 0.02 -0.40 0.26 -0.04 3.68 3.52 2budA11 PRO 409 HD3 0.02 0.28 0.11 -0.04 3.65 4.03 2budA11 ASP 410 H 0.10 0.20 0.18 -0.55 8.40 8.33 2budA11 ASP 410 HA 0.08 0.15 0.42 -0.75 4.63 4.51 2budA11 ASP 410 HB2 0.15 -0.07 -0.09 -0.04 2.71 2.65 2budA11 ASP 410 HB3 0.10 0.17 -0.03 -0.04 2.70 2.90 2budA11 GLU 411 H 0.12 0.54 0.31 -0.55 8.60 9.03 2budA11 GLU 411 HA 0.35 0.38 1.13 -0.75 4.29 5.40 2budA11 GLU 411 HB2 0.39 0.01 0.13 -0.04 2.09 2.58 2budA11 GLU 411 HB3 0.54 -0.07 -0.07 -0.04 1.99 2.35 2budA11 GLU 411 HG2 0.21 0.02 -0.22 -0.04 2.34 2.31 2budA11 GLU 411 HG3 0.14 -0.06 -0.32 -0.04 2.34 2.06 2budA11 TYR 412 H 0.42 0.47 0.38 -0.55 8.29 9.01 2budA11 TYR 412 HA -0.03 0.24 1.27 -0.75 4.56 5.29 2budA11 TYR 412 HB2 -0.06 -0.11 0.19 -0.04 3.06 3.03 2budA11 TYR 412 HB3 -0.14 0.12 0.10 -0.04 2.98 3.03 2budA11 TYR 412 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.97 2budA11 TYR 412 HE2 0.02 0.04 -0.10 -0.04 6.85 6.77 2budA11 TYR 413 H -0.38 0.47 0.23 -0.55 8.29 8.07 2budA11 TYR 413 HA -0.88 0.27 0.65 -0.75 4.56 3.85 2budA11 TYR 413 HB2 -1.40 0.02 0.11 -0.04 3.06 1.74 2budA11 TYR 413 HB3 -0.51 -0.39 0.24 -0.04 2.98 2.28 2budA11 TYR 413 HD2 -0.68 -0.01 -0.01 -0.04 7.15 6.41 2budA11 TYR 413 HE2 -0.08 0.02 -0.08 -0.04 6.85 6.66 2budA11 VAL 414 H -0.89 0.44 0.34 -0.55 8.24 7.58 2budA11 VAL 414 HA -0.43 0.31 0.74 -0.75 4.13 4.00 2budA11 VAL 414 HB -0.32 0.07 -0.29 -0.04 2.12 1.54 2budA11 VAL 414 HG13 -0.26 -0.02 -0.05 -0.04 0.97 0.60 2budA11 VAL 414 HG23 -0.75 -0.01 -0.33 -0.04 0.95 -0.19 2budA11 HIS 415 H -0.28 0.70 0.12 -0.55 8.41 8.41 2budA11 HIS 415 HA -0.19 0.17 0.93 -0.75 4.63 4.79 2budA11 HIS 415 HB2 -0.17 -0.00 0.00 -0.04 3.26 3.05 2budA11 HIS 415 HB3 -0.14 0.01 0.20 -0.04 3.20 3.23 2budA11 HIS 415 HD2 -0.03 -0.03 -0.02 -0.04 6.97 6.84 2budA11 HIS 415 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 2budA11 TYR 416 H 0.13 0.22 -0.09 -0.55 8.29 8.01 2budA11 TYR 416 HA -0.17 0.11 0.62 -0.75 4.56 4.37 2budA11 TYR 416 HB2 -0.16 -0.03 0.03 -0.04 3.06 2.86 2budA11 TYR 416 HB3 -0.13 0.08 0.01 -0.04 2.98 2.89 2budA11 TYR 416 HD2 -0.06 0.03 -0.10 -0.04 7.15 6.97 2budA11 TYR 416 HE2 -0.03 0.04 -0.10 -0.04 6.85 6.72 2budA11 VAL 417 H -0.15 0.08 -0.01 -0.55 8.24 7.62 2budA11 VAL 417 HA -0.22 0.06 0.42 -0.75 4.13 3.63 2budA11 VAL 417 HB -0.10 -0.05 0.06 -0.04 2.12 1.99 2budA11 VAL 417 HG13 -0.06 -0.00 -0.04 -0.04 0.97 0.84 2budA11 VAL 417 HG23 -0.10 0.01 0.03 -0.04 0.95 0.84 2budA11 GLY 418 H -0.10 0.14 0.13 -0.55 8.43 8.06 2budA11 GLY 418 HA2 -0.05 0.08 0.49 -0.51 4.01 4.01 2budA11 GLY 418 HA3 -0.04 -0.02 0.38 -0.51 4.01 3.82 2budA11 LEU 419 H -0.08 0.36 -1.00 -0.55 8.37 7.11 2budA11 LEU 419 HA -0.10 -0.02 0.34 -0.75 4.35 3.81 2budA11 LEU 419 HB2 -0.03 0.07 -0.11 -0.04 1.64 1.53 2budA11 LEU 419 HB3 -0.17 -0.05 0.02 -0.04 1.64 1.40 2budA11 LEU 419 HG -0.14 0.01 -0.02 -0.04 1.64 1.45 2budA11 LEU 419 HD13 -0.28 -0.03 0.02 -0.04 0.93 0.60 2budA11 LEU 419 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.73 2budA11 ASN 420 H -0.09 0.06 0.14 -0.55 8.53 8.10 2budA11 ASN 420 HA -0.02 0.08 0.41 -0.75 4.76 4.49 2budA11 ASN 420 HB2 -0.06 -0.03 0.10 -0.04 2.88 2.85 2budA11 ASN 420 HB3 -0.02 -0.07 0.11 -0.04 2.79 2.77 2budA11 ASN 420 HD21 -0.07 -0.02 0.07 -0.04 7.03 6.97 2budA11 ASN 420 HD22 -0.06 0.05 0.06 -0.04 7.74 7.75 2budA11 ARG 421 H 0.03 0.15 0.20 -0.55 8.46 8.28 2budA11 ARG 421 HA 0.14 0.16 0.42 -0.75 4.34 4.30 2budA11 ARG 421 HB2 0.05 -0.05 0.12 -0.04 1.90 1.99 2budA11 ARG 421 HB3 0.09 0.04 0.05 -0.04 1.80 1.94 2budA11 ARG 421 HG2 0.17 0.05 0.05 -0.04 1.67 1.90 2budA11 ARG 421 HG3 0.07 -0.01 0.12 -0.04 1.67 1.81 2budA11 ARG 421 HD2 0.05 0.02 0.02 -0.04 3.22 3.28 2budA11 ARG 421 HD3 0.04 -0.02 0.04 -0.04 3.22 3.24 2budA11 ARG 422 H 0.02 0.03 -0.15 -0.55 8.46 7.80 2budA11 ARG 422 HA 0.05 0.10 0.36 -0.75 4.34 4.10 2budA11 ARG 422 HB2 0.02 0.06 0.03 -0.04 1.90 1.96 2budA11 ARG 422 HB3 0.02 -0.02 0.09 -0.04 1.80 1.85 2budA11 ARG 422 HG2 -0.01 -0.15 -0.01 -0.04 1.67 1.46 2budA11 ARG 422 HG3 -0.02 0.09 -0.18 -0.04 1.67 1.52 2budA11 ARG 422 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.18 2budA11 ARG 422 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 2budA11 LEU 423 H -0.03 0.11 -0.57 -0.55 8.37 7.34 2budA11 LEU 423 HA -0.09 -0.01 0.31 -0.75 4.35 3.80 2budA11 LEU 423 HB2 -0.15 0.20 0.06 -0.04 1.64 1.71 2budA11 LEU 423 HB3 -0.34 -0.02 -0.11 -0.04 1.64 1.12 2budA11 LEU 423 HG -0.43 -0.01 0.03 -0.04 1.64 1.19 2budA11 LEU 423 HD13 -0.14 -0.03 -0.01 -0.04 0.93 0.71 2budA11 LEU 423 HD23 -0.46 -0.02 -0.00 -0.04 0.89 0.37 2budA11 ASP 424 H 0.08 0.32 -0.43 -0.55 8.40 7.82 2budA11 ASP 424 HA 0.11 0.08 0.50 -0.75 4.63 4.57 2budA11 ASP 424 HB2 0.16 0.13 0.15 -0.04 2.71 3.10 2budA11 ASP 424 HB3 0.11 -0.08 0.05 -0.04 2.70 2.74 2budA11 GLY 425 H -0.06 0.25 0.32 -0.55 8.43 8.40 2budA11 GLY 425 HA2 0.24 0.08 0.44 -0.51 4.01 4.26 2budA11 GLY 425 HA3 0.39 0.06 0.42 -0.51 4.01 4.37 2budA11 TRP 426 H 0.43 0.24 0.17 -0.55 7.97 8.26 2budA11 TRP 426 HA 0.13 0.22 0.89 -0.75 4.62 5.11 2budA11 TRP 426 HB2 0.09 0.00 0.04 -0.04 3.23 3.33 2budA11 TRP 426 HB3 0.10 -0.00 -0.12 -0.04 3.23 3.17 2budA11 TRP 426 HD1 0.16 -0.08 -0.27 -0.04 7.22 6.99 2budA11 TRP 426 HE1 0.04 0.03 -0.11 -0.04 10.20 10.12 2budA11 TRP 426 HE3 0.05 -0.02 -0.27 -0.04 7.59 7.32 2budA11 TRP 426 HZ2 -0.12 0.01 -0.07 -0.04 7.44 7.22 2budA11 TRP 426 HZ3 -0.04 -0.00 -0.13 -0.04 7.13 6.92 2budA11 TRP 426 HH2 -0.06 0.01 -0.10 -0.04 7.19 6.99 2budA11 VAL 427 H 0.18 0.53 0.24 -0.55 8.24 8.65 2budA11 VAL 427 HA 0.16 0.24 0.94 -0.75 4.13 4.72 2budA11 VAL 427 HB -0.06 -0.06 0.08 -0.04 2.12 2.03 2budA11 VAL 427 HG13 0.01 0.04 -0.20 -0.04 0.97 0.78 2budA11 VAL 427 HG23 0.01 -0.05 0.05 -0.04 0.95 0.91 2budA11 GLY 428 H 0.26 0.21 0.18 -0.55 8.43 8.53 2budA11 GLY 428 HA2 0.35 0.05 0.50 -0.51 4.01 4.40 2budA11 GLY 428 HA3 0.26 0.31 0.68 -0.51 4.01 4.75 2budA11 ARG 429 H 0.16 0.11 -0.98 -0.55 8.46 7.20 2budA11 ARG 429 HA -0.22 -0.01 0.34 -0.75 4.34 3.69 2budA11 ARG 429 HB2 0.15 -0.07 -0.13 -0.04 1.90 1.81 2budA11 ARG 429 HB3 0.14 0.35 0.09 -0.04 1.80 2.34 2budA11 ARG 429 HG2 -0.03 0.00 -0.06 -0.04 1.67 1.55 2budA11 ARG 429 HG3 -0.07 0.09 -0.24 -0.04 1.67 1.41 2budA11 ARG 429 HD2 -0.51 0.05 0.12 -0.04 3.22 2.83 2budA11 ARG 429 HD3 -1.52 -0.09 -0.00 -0.04 3.22 1.57 2budA11 HIS 430 H 0.41 0.47 -0.84 -0.55 8.41 7.91 2budA11 HIS 430 HA -0.02 0.15 0.34 -0.75 4.63 4.34 2budA11 HIS 430 HB2 0.01 0.08 0.05 -0.04 3.26 3.36 2budA11 HIS 430 HB3 0.01 0.06 0.11 -0.04 3.20 3.34 2budA11 HIS 430 HD2 0.02 0.10 -0.09 -0.04 6.97 6.96 2budA11 HIS 430 HE1 0.07 -0.14 0.13 -0.04 7.75 7.76 2budA11 ARG 431 H -0.50 -0.16 -0.50 -0.55 8.46 6.74 2budA11 ARG 431 HA -0.18 0.21 0.52 -0.75 4.34 4.13 2budA11 ARG 431 HB2 -0.20 -0.13 -0.03 -0.04 1.90 1.50 2budA11 ARG 431 HB3 -0.10 -0.05 -0.12 -0.04 1.80 1.48 2budA11 ARG 431 HG2 -0.27 0.30 -0.03 -0.04 1.67 1.63 2budA11 ARG 431 HG3 -1.04 -0.14 -0.03 -0.04 1.67 0.41 2budA11 ARG 431 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 2budA11 ARG 431 HD3 -0.05 -0.10 -0.01 -0.04 3.22 3.02 2budA11 ILE 432 H -0.15 -0.05 -0.24 -0.55 8.25 7.27 2budA11 ILE 432 HA -0.04 0.27 0.68 -0.75 4.18 4.34 2budA11 ILE 432 HB -0.22 -0.02 0.06 -0.04 1.89 1.67 2budA11 ILE 432 HG12 -0.16 0.07 -0.21 -0.04 1.49 1.14 2budA11 ILE 432 HG13 -0.13 -0.18 -0.11 -0.04 1.21 0.75 2budA11 ILE 432 HG23 -0.09 -0.00 -0.16 -0.04 0.93 0.63 2budA11 ILE 432 HD13 -0.17 0.01 -0.14 -0.04 0.88 0.54 2budA11 SER 433 H 0.09 0.46 0.19 -0.55 8.46 8.65 2budA11 SER 433 HA 0.03 0.06 0.62 -0.75 4.49 4.45 2budA11 SER 433 HB2 0.01 0.07 -0.06 -0.04 3.95 3.92 2budA11 SER 433 HB3 -0.01 -0.17 0.02 -0.04 3.93 3.73 2budA11 ASP 434 H 0.04 0.19 0.11 -0.55 8.40 8.20 2budA11 ASP 434 HA -0.14 0.10 0.43 -0.75 4.63 4.27 2budA11 ASP 434 HB2 -0.10 0.02 0.06 -0.04 2.71 2.65 2budA11 ASP 434 HB3 -0.04 0.02 0.08 -0.04 2.70 2.71 2budA11 ASN 435 H -0.03 0.08 -0.28 -0.55 8.53 7.75 2budA11 ASN 435 HA -0.11 0.19 0.90 -0.75 4.76 4.98 2budA11 ASN 435 HB2 -0.05 0.08 -0.03 -0.04 2.88 2.84 2budA11 ASN 435 HB3 -0.05 0.03 0.04 -0.04 2.79 2.77 2budA11 ASN 435 HD21 -0.08 0.02 0.04 -0.04 7.03 6.97 2budA11 ASN 435 HD22 -0.09 0.11 0.09 -0.04 7.74 7.80 2budA11 ALA 436 H -0.25 0.20 0.12 -0.55 8.40 7.92 2budA11 ALA 436 HA -0.25 0.17 0.38 -0.75 4.34 3.88 2budA11 ALA 436 HB3 -0.46 0.02 0.03 -0.04 1.41 0.97 2budA11 ASP 437 H -0.13 0.08 -0.08 -0.55 8.40 7.73 2budA11 ASP 437 HA -0.07 0.05 0.26 -0.75 4.63 4.11 2budA11 ASP 437 HB2 -0.06 -0.02 -0.01 -0.04 2.71 2.57 2budA11 ASP 437 HB3 -0.05 0.10 -0.06 -0.04 2.70 2.66 2budA11 ASP 438 H -0.06 -0.04 -0.49 -0.55 8.40 7.26 2budA11 ASP 438 HA -0.03 0.07 0.25 -0.75 4.63 4.17 2budA11 ASP 438 HB2 -0.03 0.08 -0.03 -0.04 2.71 2.68 2budA11 ASP 438 HB3 -0.02 0.11 -0.03 -0.04 2.70 2.71 2budA11 LEU 439 H -0.05 0.09 -0.61 -0.55 8.37 7.25 2budA11 LEU 439 HA -0.01 0.13 0.33 -0.75 4.35 4.05 2budA11 LEU 439 HB2 -0.05 -0.01 0.18 -0.04 1.64 1.73 2budA11 LEU 439 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.50 2budA11 LEU 439 HG -0.03 0.13 0.06 -0.04 1.64 1.76 2budA11 LEU 439 HD13 0.02 -0.07 -0.23 -0.04 0.93 0.61 2budA11 LEU 439 HD23 0.01 0.04 -0.06 -0.04 0.89 0.83 2budA11 GLY 440 H -0.04 -0.07 0.06 -0.55 8.43 7.83 2budA11 GLY 440 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 2budA11 GLY 440 HA3 -0.01 0.16 0.45 -0.51 4.01 4.10 2budA11 GLY 441 H -0.05 -0.04 0.10 -0.55 8.43 7.90 2budA11 GLY 441 HA2 -0.04 0.23 0.54 -0.51 4.01 4.23 2budA11 GLY 441 HA3 -0.05 -0.02 0.31 -0.51 4.01 3.73 2budA11 ILE 442 H -0.06 0.16 0.05 -0.55 8.25 7.85 2budA11 ILE 442 HA -0.07 0.03 0.40 -0.75 4.18 3.77 2budA11 ILE 442 HB -0.05 0.05 0.23 -0.04 1.89 2.08 2budA11 ILE 442 HG12 -0.10 -0.05 0.06 -0.04 1.49 1.36 2budA11 ILE 442 HG13 -0.08 0.04 0.05 -0.04 1.21 1.18 2budA11 ILE 442 HG23 -0.03 -0.01 0.02 -0.04 0.93 0.87 2budA11 ILE 442 HD13 -0.19 -0.01 -0.03 -0.04 0.88 0.61 2budA11 THR 443 H -0.07 0.41 0.41 -0.55 8.28 8.49 2budA11 THR 443 HA -0.04 0.19 0.70 -0.75 4.39 4.49 2budA11 THR 443 HB -0.09 -0.37 0.36 -0.04 4.32 4.18 2budA11 THR 443 HG23 -0.03 0.04 0.08 -0.04 1.22 1.27 2budA11 VAL 444 H -0.03 0.28 -0.48 -0.55 8.24 7.46 2budA11 VAL 444 HA -0.05 0.17 0.73 -0.75 4.13 4.23 2budA11 VAL 444 HB 0.02 0.02 0.11 -0.04 2.12 2.23 2budA11 VAL 444 HG13 0.08 -0.01 -0.02 -0.04 0.97 0.98 2budA11 VAL 444 HG23 0.04 -0.00 -0.09 -0.04 0.95 0.85 2budA11 LEU 445 H 0.14 0.15 0.07 -0.55 8.37 8.19 2budA11 LEU 445 HA 0.04 0.16 0.59 -0.75 4.35 4.39 2budA11 LEU 445 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 2budA11 LEU 445 HB3 0.03 0.07 -0.04 -0.04 1.64 1.65 2budA11 LEU 445 HG 0.04 -0.03 -0.06 -0.04 1.64 1.55 2budA11 LEU 445 HD13 -0.00 0.09 -0.55 -0.04 0.93 0.43 2budA11 LEU 445 HD23 0.12 0.03 -0.05 -0.04 0.89 0.95 2budA11 PRO 446 HA 0.02 0.00 0.44 -0.51 4.44 4.40 2budA11 PRO 446 HB2 0.02 0.13 -0.06 -0.04 2.28 2.33 2budA11 PRO 446 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2budA11 PRO 446 HG2 0.06 0.04 0.02 -0.04 2.03 2.10 2budA11 PRO 446 HG3 0.13 -0.00 0.07 -0.04 2.03 2.18 2budA11 PRO 446 HD2 0.05 0.16 0.02 -0.04 3.68 3.86 2budA11 PRO 446 HD3 0.10 -0.03 -0.10 -0.04 3.65 3.58 2budA11 ALA 447 H -0.01 0.01 0.14 -0.55 8.40 7.99 2budA11 ALA 447 HA 0.00 0.09 0.36 -0.75 4.34 4.04 2budA11 ALA 447 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 2budA11 PRO 448 HA 0.01 0.08 0.41 -0.51 4.44 4.43 2budA11 PRO 448 HB2 0.00 -0.01 0.16 -0.04 2.28 2.39 2budA11 PRO 448 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2budA11 PRO 448 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 2budA11 PRO 448 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2budA11 PRO 448 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2budA11 PRO 448 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 2budA11 PRO 449 HA -0.00 0.13 0.48 -0.51 4.44 4.54 2budA11 PRO 449 HB2 0.00 -0.04 -0.01 -0.04 2.28 2.20 2budA11 PRO 449 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2budA11 PRO 449 HG2 0.00 -0.02 -0.07 -0.04 2.03 1.91 2budA11 PRO 449 HG3 0.00 0.11 0.02 -0.04 2.03 2.12 2budA11 PRO 449 HD2 0.00 0.01 0.09 -0.04 3.68 3.74 2budA11 PRO 449 HD3 0.01 0.25 0.21 -0.04 3.65 4.07 2budA11 LEU 450 H -0.00 0.12 0.02 -0.55 8.37 7.97 2budA11 LEU 450 HA 0.00 0.14 0.58 -0.75 4.35 4.31 2budA11 LEU 450 HB2 -0.00 0.00 0.16 -0.04 1.64 1.76 2budA11 LEU 450 HB3 0.00 0.03 0.18 -0.04 1.64 1.81 2budA11 LEU 450 HG -0.00 -0.05 0.03 -0.04 1.64 1.57 2budA11 LEU 450 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.91 2budA11 LEU 450 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 2budA11 ALA 451 H 0.00 0.33 -0.76 -0.55 8.40 7.43 2budA11 ALA 451 HA 0.00 0.01 0.31 -0.75 4.34 3.90 2budA11 ALA 451 HB3 0.00 0.08 -0.05 -0.04 1.41 1.40 2budA11 PRO 452 HA 0.00 -0.05 0.40 -0.51 4.44 4.28 2budA11 PRO 452 HB2 0.01 0.01 -0.03 -0.04 2.28 2.22 2budA11 PRO 452 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2budA11 PRO 452 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 2budA11 PRO 452 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2budA11 PRO 452 HD2 0.00 0.11 0.19 -0.04 3.68 3.95 2budA11 PRO 452 HD3 0.00 0.09 0.13 -0.04 3.65 3.83 2budA11 ASP 453 H 0.00 0.01 0.11 -0.55 8.40 7.97 2budA11 ASP 453 HA 0.00 -0.11 0.40 -0.75 4.63 4.16 2budA11 ASP 453 HB2 0.00 0.29 0.02 -0.04 2.71 2.98 2budA11 ASP 453 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 2budA11 GLN 454 H 0.00 0.02 0.04 -0.55 8.47 7.99 2budA11 GLN 454 HA 0.00 -0.00 0.19 -0.75 4.36 3.79 2budA11 GLN 454 HB2 0.00 0.30 -0.06 -0.04 2.15 2.35 2budA11 GLN 454 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 2budA11 GLN 454 HG2 0.00 -0.07 -0.24 -0.04 2.40 2.05 2budA11 GLN 454 HG3 0.00 0.02 -0.07 -0.04 2.39 2.30 2budA11 GLN 454 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 2budA11 GLN 454 HE22 0.00 0.00 0.02 -0.04 7.69 7.67