============================================================================= 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 -8.379 -22.865 3.672 -99.200 -91.000 TYR 21 0.840 -4.618 0.487 6.626 -99.200 -91.000 PHE 22 1.000 2.963 3.868 8.094 -99.200 -91.000 HIS 31 0.900 5.765 9.092 -0.536 -99.200 -91.000 TYR 50 0.840 -5.278 -5.573 -0.441 -99.200 -91.000 TYR 51 0.840 -8.780 4.109 -4.551 -99.200 -91.000 HIS 53 0.900 -7.954 9.806 -1.018 -99.200 -91.000 TYR 54 0.840 -0.399 7.326 -2.457 -99.200 -91.000 TRP 64 1.040 -7.951 0.391 -7.343 -99.200 -91.000 TRP6 64 1.020 -9.381 -1.284 -6.512 -99.200 -91.000 HIS 68 0.900 3.853 -5.445 -4.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2budA12 GLY 363 HA2 0.02 -0.09 0.20 -0.51 4.01 3.63 2budA12 GLY 363 HA3 0.02 -0.02 0.14 -0.51 4.01 3.64 2budA12 SER 364 H 0.04 0.15 0.02 -0.55 8.46 8.12 2budA12 SER 364 HA 0.05 0.00 0.46 -0.75 4.49 4.24 2budA12 SER 364 HB2 0.03 0.03 0.03 -0.04 3.95 4.00 2budA12 SER 364 HB3 0.02 0.21 -0.03 -0.04 3.93 4.10 2budA12 HIS 365 H 0.13 0.12 0.11 -0.55 8.41 8.23 2budA12 HIS 365 HA 0.01 0.05 0.50 -0.75 4.63 4.44 2budA12 HIS 365 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 2budA12 HIS 365 HB3 0.01 0.01 0.12 -0.04 3.20 3.29 2budA12 HIS 365 HD2 0.01 0.03 -0.01 -0.04 6.97 6.96 2budA12 HIS 365 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 2budA12 MET 366 H -0.33 0.18 0.04 -0.55 8.47 7.81 2budA12 MET 366 HA -0.24 -0.02 0.43 -0.75 4.52 3.92 2budA12 MET 366 HB2 -0.05 0.23 -0.13 -0.04 2.15 2.15 2budA12 MET 366 HB3 -0.05 0.01 -0.11 -0.04 2.03 1.84 2budA12 MET 366 HG2 -0.04 -0.03 -0.27 -0.04 2.63 2.25 2budA12 MET 366 HG3 -0.05 -0.03 0.03 -0.04 2.56 2.47 2budA12 MET 366 HE3 0.01 0.03 -0.20 -0.04 2.10 1.89 2budA12 ASP 367 H -0.16 0.14 0.07 -0.55 8.40 7.90 2budA12 ASP 367 HA -0.06 0.05 0.37 -0.75 4.63 4.23 2budA12 ASP 367 HB2 -0.03 0.21 -0.21 -0.04 2.71 2.65 2budA12 ASP 367 HB3 -0.01 -0.19 0.08 -0.04 2.70 2.53 2budA12 PRO 368 HA 0.03 0.15 0.34 -0.51 4.44 4.45 2budA12 PRO 368 HB2 0.10 0.05 0.21 -0.04 2.28 2.60 2budA12 PRO 368 HB3 0.28 0.02 0.06 -0.04 2.02 2.34 2budA12 PRO 368 HG2 0.05 0.05 -0.02 -0.04 2.03 2.07 2budA12 PRO 368 HG3 0.15 0.05 0.03 -0.04 2.03 2.21 2budA12 PRO 368 HD2 -0.03 0.09 0.11 -0.04 3.68 3.81 2budA12 PRO 368 HD3 -0.20 0.06 0.02 -0.04 3.65 3.49 2budA12 LEU 369 H -0.00 0.40 -0.79 -0.55 8.37 7.43 2budA12 LEU 369 HA 0.02 0.11 0.47 -0.75 4.35 4.20 2budA12 LEU 369 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 2budA12 LEU 369 HB3 0.02 0.16 -0.25 -0.04 1.64 1.53 2budA12 LEU 369 HG 0.01 0.07 -0.21 -0.04 1.64 1.47 2budA12 LEU 369 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 2budA12 LEU 369 HD23 0.00 -0.04 -0.23 -0.04 0.89 0.58 2budA12 MET 370 H 0.00 0.01 -0.06 -0.55 8.47 7.87 2budA12 MET 370 HA 0.01 0.20 0.66 -0.75 4.52 4.64 2budA12 MET 370 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 2budA12 MET 370 HB3 0.01 -0.03 0.14 -0.04 2.03 2.11 2budA12 MET 370 HG2 0.02 -0.02 0.04 -0.04 2.63 2.62 2budA12 MET 370 HG3 0.02 0.02 0.10 -0.04 2.56 2.66 2budA12 MET 370 HE3 0.01 0.03 -0.12 -0.04 2.10 1.98 2budA12 GLN 371 H 0.02 0.21 -0.70 -0.55 8.47 7.45 2budA12 GLN 371 HA 0.03 0.07 0.43 -0.75 4.36 4.14 2budA12 GLN 371 HB2 0.03 -0.01 -0.01 -0.04 2.15 2.13 2budA12 GLN 371 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 2budA12 GLN 371 HG2 0.02 0.12 0.05 -0.04 2.40 2.55 2budA12 GLN 371 HG3 0.02 -0.10 -0.07 -0.04 2.39 2.20 2budA12 GLN 371 HE21 0.03 -0.00 -0.11 -0.04 6.97 6.85 2budA12 GLN 371 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.61 2budA12 LYS 372 H 0.06 0.08 0.14 -0.55 8.42 8.15 2budA12 LYS 372 HA 0.12 0.02 0.35 -0.75 4.32 4.06 2budA12 LYS 372 HB2 0.29 0.03 -0.03 -0.04 1.87 2.12 2budA12 LYS 372 HB3 0.17 0.01 0.09 -0.04 1.79 2.02 2budA12 LYS 372 HG2 0.06 -0.04 0.07 -0.04 1.46 1.51 2budA12 LYS 372 HG3 0.08 0.02 -0.18 -0.04 1.46 1.34 2budA12 LYS 372 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 2budA12 LYS 372 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 2budA12 LYS 372 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 2budA12 LYS 372 HE3 0.02 0.02 -0.11 -0.04 2.99 2.88 2budA12 ILE 373 H 0.05 0.07 0.11 -0.55 8.25 7.94 2budA12 ILE 373 HA 0.06 0.05 0.37 -0.75 4.18 3.90 2budA12 ILE 373 HB -0.05 -0.03 0.02 -0.04 1.89 1.78 2budA12 ILE 373 HG12 0.04 0.02 0.03 -0.04 1.49 1.54 2budA12 ILE 373 HG13 -0.05 0.01 0.07 -0.04 1.21 1.20 2budA12 ILE 373 HG23 0.09 0.01 -0.17 -0.04 0.93 0.82 2budA12 ILE 373 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.82 2budA12 ASP 374 H 0.06 0.13 0.12 -0.55 8.40 8.16 2budA12 ASP 374 HA 0.04 0.09 0.61 -0.75 4.63 4.61 2budA12 ASP 374 HB2 0.05 -0.00 0.07 -0.04 2.71 2.78 2budA12 ASP 374 HB3 0.03 -0.03 -0.14 -0.04 2.70 2.52 2budA12 ILE 375 H 0.01 0.15 0.10 -0.55 8.25 7.97 2budA12 ILE 375 HA 0.03 0.21 0.60 -0.75 4.18 4.27 2budA12 ILE 375 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 2budA12 ILE 375 HG12 -0.19 0.05 -0.17 -0.04 1.49 1.14 2budA12 ILE 375 HG13 -0.05 0.01 -0.22 -0.04 1.21 0.91 2budA12 ILE 375 HG23 -0.03 0.06 -0.01 -0.04 0.93 0.91 2budA12 ILE 375 HD13 -0.11 0.00 -0.51 -0.04 0.88 0.23 2budA12 SER 376 H 0.01 0.05 -0.02 -0.55 8.46 7.96 2budA12 SER 376 HA 0.01 0.11 0.45 -0.75 4.49 4.31 2budA12 SER 376 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 2budA12 SER 376 HB3 0.01 -0.00 0.17 -0.04 3.93 4.07 2budA12 GLU 377 H 0.03 0.52 0.06 -0.55 8.60 8.66 2budA12 GLU 377 HA 0.02 0.07 0.43 -0.75 4.29 4.05 2budA12 GLU 377 HB2 0.02 -0.03 0.01 -0.04 2.09 2.06 2budA12 GLU 377 HB3 0.03 0.12 -0.21 -0.04 1.99 1.89 2budA12 GLU 377 HG2 0.05 -0.07 -0.63 -0.04 2.34 1.65 2budA12 GLU 377 HG3 0.05 0.04 -0.27 -0.04 2.34 2.12 2budA12 ASN 378 H 0.05 0.27 0.07 -0.55 8.53 8.37 2budA12 ASN 378 HA 0.02 0.08 0.63 -0.75 4.76 4.74 2budA12 ASN 378 HB2 0.06 0.05 -0.00 -0.04 2.88 2.94 2budA12 ASN 378 HB3 0.01 -0.11 0.22 -0.04 2.79 2.87 2budA12 ASN 378 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 2budA12 ASN 378 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.62 2budA12 PRO 379 HA 0.04 0.16 0.44 -0.51 4.44 4.56 2budA12 PRO 379 HB2 0.01 -0.02 0.04 -0.04 2.28 2.26 2budA12 PRO 379 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2budA12 PRO 379 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2budA12 PRO 379 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2budA12 PRO 379 HD2 0.02 0.09 0.09 -0.04 3.68 3.84 2budA12 PRO 379 HD3 0.02 -0.03 0.08 -0.04 3.65 3.68 2budA12 ASP 380 H 0.01 0.04 -0.19 -0.55 8.40 7.72 2budA12 ASP 380 HA 0.00 0.09 0.42 -0.75 4.63 4.40 2budA12 ASP 380 HB2 -0.01 -0.03 0.01 -0.04 2.71 2.64 2budA12 ASP 380 HB3 -0.01 0.00 0.00 -0.04 2.70 2.65 2budA12 LYS 381 H 0.00 0.00 -0.35 -0.55 8.42 7.52 2budA12 LYS 381 HA -0.11 -0.10 0.35 -0.75 4.32 3.70 2budA12 LYS 381 HB2 -0.08 -0.10 0.14 -0.04 1.87 1.78 2budA12 LYS 381 HB3 -0.06 0.24 0.13 -0.04 1.79 2.07 2budA12 LYS 381 HG2 -0.76 0.04 -0.32 -0.04 1.46 0.38 2budA12 LYS 381 HG3 -0.25 -0.05 0.03 -0.04 1.46 1.15 2budA12 LYS 381 HD2 -0.12 -0.03 0.01 -0.04 1.69 1.50 2budA12 LYS 381 HD3 -0.23 0.02 -0.03 -0.04 1.68 1.40 2budA12 LYS 381 HE2 -0.18 0.00 0.01 -0.04 2.99 2.78 2budA12 LYS 381 HE3 -0.12 -0.03 -0.00 -0.04 2.99 2.79 2budA12 ILE 382 H -0.19 0.03 0.20 -0.55 8.25 7.74 2budA12 ILE 382 HA -0.10 0.12 0.64 -0.75 4.18 4.08 2budA12 ILE 382 HB -0.29 -0.04 0.13 -0.04 1.89 1.65 2budA12 ILE 382 HG12 -0.11 0.01 0.10 -0.04 1.49 1.44 2budA12 ILE 382 HG13 -0.12 -0.05 0.04 -0.04 1.21 1.04 2budA12 ILE 382 HG23 -0.30 -0.00 -0.08 -0.04 0.93 0.51 2budA12 ILE 382 HD13 -0.08 0.02 -0.02 -0.04 0.88 0.76 2budA12 TYR 383 H 0.04 0.32 0.17 -0.55 8.29 8.26 2budA12 TYR 383 HA -0.12 0.14 0.85 -0.75 4.56 4.69 2budA12 TYR 383 HB2 -0.14 0.19 0.17 -0.04 3.06 3.24 2budA12 TYR 383 HB3 -0.07 -0.05 -0.04 -0.04 2.98 2.78 2budA12 TYR 383 HD2 -0.07 -0.02 -0.00 -0.04 7.15 7.01 2budA12 TYR 383 HE2 -0.04 0.10 -0.04 -0.04 6.85 6.83 2budA12 PHE 384 H 0.37 0.33 0.13 -0.55 8.34 8.62 2budA12 PHE 384 HA -0.02 0.05 0.62 -0.75 4.62 4.52 2budA12 PHE 384 HB2 -0.02 0.13 -0.03 -0.04 3.15 3.19 2budA12 PHE 384 HB3 -0.02 -0.07 -0.09 -0.04 3.06 2.83 2budA12 PHE 384 HD2 -0.03 0.07 -0.02 -0.04 7.28 7.26 2budA12 PHE 384 HE2 -0.06 0.06 0.01 -0.04 7.38 7.35 2budA12 PHE 384 HZ -0.05 -0.01 -0.00 -0.04 7.32 7.21 2budA12 ILE 385 H 0.08 0.41 0.17 -0.55 8.25 8.36 2budA12 ILE 385 HA 0.01 0.53 0.86 -0.75 4.18 4.82 2budA12 ILE 385 HB 0.03 0.01 0.04 -0.04 1.89 1.93 2budA12 ILE 385 HG12 -0.27 -0.07 -0.20 -0.04 1.49 0.91 2budA12 ILE 385 HG13 -0.11 0.04 -0.39 -0.04 1.21 0.71 2budA12 ILE 385 HG23 0.01 -0.01 -0.28 -0.04 0.93 0.62 2budA12 ILE 385 HD13 -0.22 -0.02 -0.27 -0.04 0.88 0.33 2budA12 ARG 386 H -0.00 0.49 0.20 -0.55 8.46 8.60 2budA12 ARG 386 HA 0.02 -0.01 0.53 -0.75 4.34 4.13 2budA12 ARG 386 HB2 0.01 -0.07 -0.01 -0.04 1.90 1.78 2budA12 ARG 386 HB3 0.00 0.04 0.13 -0.04 1.80 1.93 2budA12 ARG 386 HG2 0.03 0.20 -0.33 -0.04 1.67 1.53 2budA12 ARG 386 HG3 0.01 -0.14 -0.29 -0.04 1.67 1.21 2budA12 ARG 386 HD2 0.01 0.02 -0.09 -0.04 3.22 3.12 2budA12 ARG 386 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.15 2budA12 ARG 387 H 0.05 0.26 -0.03 -0.55 8.46 8.18 2budA12 ARG 387 HA 0.08 0.16 0.55 -0.75 4.34 4.38 2budA12 ARG 387 HB2 0.09 -0.17 0.12 -0.04 1.90 1.91 2budA12 ARG 387 HB3 0.09 -0.13 0.14 -0.04 1.80 1.86 2budA12 ARG 387 HG2 0.17 0.00 -0.04 -0.04 1.67 1.76 2budA12 ARG 387 HG3 0.24 0.30 0.07 -0.04 1.67 2.24 2budA12 ARG 387 HD2 0.18 0.01 -0.01 -0.04 3.22 3.36 2budA12 ARG 387 HD3 0.24 -0.01 0.03 -0.04 3.22 3.44 2budA12 GLU 388 H 0.07 0.13 0.13 -0.55 8.60 8.38 2budA12 GLU 388 HA 0.07 0.15 0.36 -0.75 4.29 4.11 2budA12 GLU 388 HB2 0.05 -0.14 0.20 -0.04 2.09 2.16 2budA12 GLU 388 HB3 0.05 0.08 0.04 -0.04 1.99 2.11 2budA12 GLU 388 HG2 0.07 0.05 0.06 -0.04 2.34 2.49 2budA12 GLU 388 HG3 0.07 -0.03 0.13 -0.04 2.34 2.47 2budA12 ASP 389 H 0.04 0.06 0.01 -0.55 8.40 7.97 2budA12 ASP 389 HA 0.03 0.07 0.31 -0.75 4.63 4.28 2budA12 ASP 389 HB2 0.02 0.08 -0.02 -0.04 2.71 2.75 2budA12 ASP 389 HB3 0.03 0.00 0.09 -0.04 2.70 2.78 2budA12 GLY 390 H 0.03 -0.19 -1.04 -0.55 8.43 6.68 2budA12 GLY 390 HA2 0.01 0.21 0.89 -0.51 4.01 4.61 2budA12 GLY 390 HA3 0.02 0.19 0.15 -0.51 4.01 3.87 2budA12 THR 391 H 0.02 -0.04 -0.05 -0.55 8.28 7.65 2budA12 THR 391 HA -0.08 0.16 0.98 -0.75 4.39 4.69 2budA12 THR 391 HB -0.14 0.11 -0.01 -0.04 4.32 4.24 2budA12 THR 391 HG23 0.02 0.04 -0.20 -0.04 1.22 1.04 2budA12 VAL 392 H -0.13 0.10 0.10 -0.55 8.24 7.75 2budA12 VAL 392 HA -0.04 0.33 0.54 -0.75 4.13 4.20 2budA12 VAL 392 HB -0.04 -0.14 -0.03 -0.04 2.12 1.87 2budA12 VAL 392 HG13 0.13 -0.00 -0.18 -0.04 0.97 0.88 2budA12 VAL 392 HG23 -0.03 0.04 -0.17 -0.04 0.95 0.74 2budA12 HIS 393 H 0.10 0.58 0.33 -0.55 8.41 8.88 2budA12 HIS 393 HA 0.10 0.07 0.72 -0.75 4.63 4.76 2budA12 HIS 393 HB2 0.31 0.03 0.06 -0.04 3.26 3.62 2budA12 HIS 393 HB3 0.24 -0.03 0.03 -0.04 3.20 3.40 2budA12 HIS 393 HD2 0.06 -0.00 -0.09 -0.04 6.97 6.89 2budA12 HIS 393 HE1 0.02 0.00 -0.02 -0.04 7.75 7.70 2budA12 ARG 394 H 0.11 0.11 0.11 -0.55 8.46 8.24 2budA12 ARG 394 HA -0.21 0.18 0.42 -0.75 4.34 3.97 2budA12 ARG 394 HB2 -0.06 -0.07 0.06 -0.04 1.90 1.80 2budA12 ARG 394 HB3 -0.20 0.03 0.03 -0.04 1.80 1.62 2budA12 ARG 394 HG2 -0.41 0.04 -0.07 -0.04 1.67 1.20 2budA12 ARG 394 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.60 2budA12 ARG 394 HD2 -0.17 0.02 -0.02 -0.04 3.22 3.01 2budA12 ARG 394 HD3 -0.08 0.02 -0.02 -0.04 3.22 3.10 2budA12 GLY 395 H -0.20 0.54 0.28 -0.55 8.43 8.51 2budA12 GLY 395 HA2 -0.48 0.03 0.15 -0.51 4.01 3.20 2budA12 GLY 395 HA3 -0.28 0.02 0.29 -0.51 4.01 3.53 2budA12 GLN 396 H -0.15 0.59 0.13 -0.55 8.47 8.49 2budA12 GLN 396 HA 0.05 0.14 0.88 -0.75 4.36 4.67 2budA12 GLN 396 HB2 -0.01 -0.05 0.22 -0.04 2.15 2.27 2budA12 GLN 396 HB3 -0.01 0.19 0.04 -0.04 2.02 2.21 2budA12 GLN 396 HG2 0.02 0.27 -0.06 -0.04 2.40 2.59 2budA12 GLN 396 HG3 -0.04 -0.18 0.02 -0.04 2.39 2.14 2budA12 GLN 396 HE21 -0.03 -0.10 0.02 -0.04 6.97 6.83 2budA12 GLN 396 HE22 0.00 -0.08 0.02 -0.04 7.69 7.60 2budA12 VAL 397 H -0.28 0.18 0.19 -0.55 8.24 7.79 2budA12 VAL 397 HA -0.31 0.32 0.57 -0.75 4.13 3.95 2budA12 VAL 397 HB -0.45 -0.02 0.02 -0.04 2.12 1.62 2budA12 VAL 397 HG13 -0.11 -0.04 -0.02 -0.04 0.97 0.75 2budA12 VAL 397 HG23 -0.55 -0.02 -0.02 -0.04 0.95 0.33 2budA12 LEU 398 H -0.27 0.13 0.17 -0.55 8.37 7.86 2budA12 LEU 398 HA -0.09 0.23 0.94 -0.75 4.35 4.67 2budA12 LEU 398 HB2 0.08 -0.11 0.03 -0.04 1.64 1.61 2budA12 LEU 398 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2budA12 LEU 398 HG -0.20 0.20 -0.23 -0.04 1.64 1.37 2budA12 LEU 398 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 2budA12 LEU 398 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 2budA12 GLN 399 H -0.24 -0.01 0.22 -0.55 8.47 7.90 2budA12 GLN 399 HA -0.12 0.28 0.95 -0.75 4.36 4.72 2budA12 GLN 399 HB2 -0.86 -0.08 0.05 -0.04 2.15 1.22 2budA12 GLN 399 HB3 -0.03 0.00 0.13 -0.04 2.02 2.08 2budA12 GLN 399 HG2 -0.01 0.11 -0.07 -0.04 2.40 2.38 2budA12 GLN 399 HG3 -0.05 -0.08 -0.30 -0.04 2.39 1.92 2budA12 GLN 399 HE21 0.06 0.04 -0.02 -0.04 6.97 7.00 2budA12 GLN 399 HE22 0.09 -0.00 -0.03 -0.04 7.69 7.71 2budA12 SER 400 H -0.00 0.28 0.22 -0.55 8.46 8.41 2budA12 SER 400 HA -0.05 0.25 0.80 -0.75 4.49 4.74 2budA12 SER 400 HB2 -0.76 -0.01 0.03 -0.04 3.95 3.18 2budA12 SER 400 HB3 -0.41 0.11 -0.10 -0.04 3.93 3.50 2budA12 ARG 401 H 0.13 0.61 0.34 -0.55 8.46 8.99 2budA12 ARG 401 HA 0.02 0.15 0.67 -0.75 4.34 4.43 2budA12 ARG 401 HB2 -0.03 0.05 0.00 -0.04 1.90 1.88 2budA12 ARG 401 HB3 0.12 0.11 -0.17 -0.04 1.80 1.82 2budA12 ARG 401 HG2 0.05 0.02 -0.00 -0.04 1.67 1.70 2budA12 ARG 401 HG3 -0.10 -0.16 -0.03 -0.04 1.67 1.34 2budA12 ARG 401 HD2 -0.28 0.02 -0.08 -0.04 3.22 2.84 2budA12 ARG 401 HD3 -0.57 0.04 -0.09 -0.04 3.22 2.56 2budA12 THR 402 H -0.01 0.24 0.04 -0.55 8.28 8.00 2budA12 THR 402 HA 0.01 0.03 0.29 -0.75 4.39 3.97 2budA12 THR 402 HB 0.01 0.07 0.20 -0.04 4.32 4.55 2budA12 THR 402 HG23 0.01 0.03 0.04 -0.04 1.22 1.25 2budA12 THR 403 H -0.03 0.12 -0.94 -0.55 8.28 6.88 2budA12 THR 403 HA -0.07 0.01 0.17 -0.75 4.39 3.74 2budA12 THR 403 HB -0.02 0.17 -0.03 -0.04 4.32 4.41 2budA12 THR 403 HG23 -0.04 0.01 0.09 -0.04 1.22 1.24 2budA12 GLU 404 H -0.04 0.07 0.10 -0.55 8.60 8.19 2budA12 GLU 404 HA -0.03 0.07 0.35 -0.75 4.29 3.92 2budA12 GLU 404 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.11 2budA12 GLU 404 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 2budA12 GLU 404 HG2 -0.03 0.03 0.04 -0.04 2.34 2.33 2budA12 GLU 404 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 2budA12 ASN 405 H -0.01 -0.01 -0.08 -0.55 8.53 7.88 2budA12 ASN 405 HA -0.01 0.10 0.67 -0.75 4.76 4.77 2budA12 ASN 405 HB2 -0.01 0.00 0.07 -0.04 2.88 2.91 2budA12 ASN 405 HB3 -0.00 -0.02 0.19 -0.04 2.79 2.91 2budA12 ASN 405 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 2budA12 ASN 405 HD22 0.00 0.06 -0.07 -0.04 7.74 7.69 2budA12 ALA 406 H -0.00 0.18 0.12 -0.55 8.40 8.15 2budA12 ALA 406 HA 0.00 0.29 0.73 -0.75 4.34 4.61 2budA12 ALA 406 HB3 -0.00 -0.00 0.15 -0.04 1.41 1.52 2budA12 ALA 407 H 0.00 0.19 -0.44 -0.55 8.40 7.61 2budA12 ALA 407 HA 0.00 0.25 0.88 -0.75 4.34 4.72 2budA12 ALA 407 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.33 2budA12 ALA 408 H 0.01 0.08 0.09 -0.55 8.40 8.04 2budA12 ALA 408 HA 0.02 0.10 0.52 -0.75 4.34 4.22 2budA12 ALA 408 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.34 2budA12 PRO 409 HA 0.04 -0.02 0.38 -0.51 4.44 4.33 2budA12 PRO 409 HB2 0.01 0.45 -0.24 -0.04 2.28 2.46 2budA12 PRO 409 HB3 0.01 -0.10 0.00 -0.04 2.02 1.89 2budA12 PRO 409 HG2 0.00 0.01 0.18 -0.04 2.03 2.18 2budA12 PRO 409 HG3 0.01 -0.02 0.11 -0.04 2.03 2.08 2budA12 PRO 409 HD2 0.01 -0.03 0.30 -0.04 3.68 3.91 2budA12 PRO 409 HD3 0.01 0.09 0.18 -0.04 3.65 3.89 2budA12 ASP 410 H 0.07 0.14 0.16 -0.55 8.40 8.23 2budA12 ASP 410 HA 0.04 0.07 0.46 -0.75 4.63 4.45 2budA12 ASP 410 HB2 0.18 -0.06 -0.02 -0.04 2.71 2.77 2budA12 ASP 410 HB3 0.08 0.29 0.02 -0.04 2.70 3.05 2budA12 GLU 411 H 0.04 0.35 0.20 -0.55 8.60 8.65 2budA12 GLU 411 HA 0.32 0.10 0.67 -0.75 4.29 4.63 2budA12 GLU 411 HB2 0.23 -0.02 0.03 -0.04 2.09 2.29 2budA12 GLU 411 HB3 0.40 0.01 -0.16 -0.04 1.99 2.20 2budA12 GLU 411 HG2 0.18 0.03 -0.06 -0.04 2.34 2.45 2budA12 GLU 411 HG3 0.11 -0.09 -0.57 -0.04 2.34 1.75 2budA12 TYR 412 H 0.43 0.61 0.18 -0.55 8.29 8.96 2budA12 TYR 412 HA -0.04 0.17 1.18 -0.75 4.56 5.12 2budA12 TYR 412 HB2 -0.07 0.05 0.11 -0.04 3.06 3.11 2budA12 TYR 412 HB3 -0.16 0.10 0.06 -0.04 2.98 2.94 2budA12 TYR 412 HD2 -0.03 -0.01 -0.10 -0.04 7.15 6.97 2budA12 TYR 412 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 2budA12 TYR 413 H -0.67 0.48 0.13 -0.55 8.29 7.68 2budA12 TYR 413 HA -0.80 0.00 0.35 -0.75 4.56 3.36 2budA12 TYR 413 HB2 -2.79 0.02 0.03 -0.04 3.06 0.27 2budA12 TYR 413 HB3 -0.88 -0.41 0.21 -0.04 2.98 1.85 2budA12 TYR 413 HD2 -0.41 -0.10 -0.16 -0.04 7.15 6.43 2budA12 TYR 413 HE2 -0.02 0.04 -0.17 -0.04 6.85 6.66 2budA12 VAL 414 H -0.36 0.28 0.04 -0.55 8.24 7.65 2budA12 VAL 414 HA -0.44 0.17 0.70 -0.75 4.13 3.81 2budA12 VAL 414 HB -0.25 0.05 0.09 -0.04 2.12 1.98 2budA12 VAL 414 HG13 -0.66 -0.00 -0.26 -0.04 0.97 -0.00 2budA12 VAL 414 HG23 -0.15 0.04 -0.23 -0.04 0.95 0.57 2budA12 HIS 415 H -0.33 0.27 -0.15 -0.55 8.41 7.66 2budA12 HIS 415 HA -0.21 0.17 0.98 -0.75 4.63 4.81 2budA12 HIS 415 HB2 -0.37 -0.01 -0.05 -0.04 3.26 2.79 2budA12 HIS 415 HB3 -0.20 0.03 0.23 -0.04 3.20 3.21 2budA12 HIS 415 HD2 -0.05 -0.01 -0.04 -0.04 6.97 6.82 2budA12 HIS 415 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 2budA12 TYR 416 H 0.09 0.19 -0.02 -0.55 8.29 8.00 2budA12 TYR 416 HA -0.14 0.23 0.55 -0.75 4.56 4.44 2budA12 TYR 416 HB2 -0.15 0.08 0.09 -0.04 3.06 3.03 2budA12 TYR 416 HB3 -0.12 -0.16 0.09 -0.04 2.98 2.75 2budA12 TYR 416 HD2 -0.05 -0.01 -0.06 -0.04 7.15 6.99 2budA12 TYR 416 HE2 0.04 0.06 -0.09 -0.04 6.85 6.82 2budA12 VAL 417 H -0.08 0.19 0.01 -0.55 8.24 7.81 2budA12 VAL 417 HA -0.15 0.18 0.51 -0.75 4.13 3.92 2budA12 VAL 417 HB -0.06 -0.04 0.12 -0.04 2.12 2.10 2budA12 VAL 417 HG13 -0.05 0.01 0.10 -0.04 0.97 0.99 2budA12 VAL 417 HG23 -0.10 0.00 0.04 -0.04 0.95 0.85 2budA12 GLY 418 H -0.05 0.19 -0.99 -0.55 8.43 7.03 2budA12 GLY 418 HA2 -0.03 0.02 0.27 -0.51 4.01 3.76 2budA12 GLY 418 HA3 -0.04 0.08 0.37 -0.51 4.01 3.91 2budA12 LEU 419 H -0.02 -0.02 -0.03 -0.55 8.37 7.75 2budA12 LEU 419 HA -0.16 0.05 0.38 -0.75 4.35 3.87 2budA12 LEU 419 HB2 -0.30 -0.02 0.05 -0.04 1.64 1.33 2budA12 LEU 419 HB3 -0.44 0.01 0.06 -0.04 1.64 1.24 2budA12 LEU 419 HG -0.63 0.07 0.00 -0.04 1.64 1.04 2budA12 LEU 419 HD13 -0.46 -0.00 0.02 -0.04 0.93 0.45 2budA12 LEU 419 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 2budA12 ASN 420 H -0.14 0.07 0.16 -0.55 8.53 8.08 2budA12 ASN 420 HA -0.05 0.10 0.40 -0.75 4.76 4.47 2budA12 ASN 420 HB2 -0.08 -0.05 0.11 -0.04 2.88 2.81 2budA12 ASN 420 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.80 2budA12 ASN 420 HD21 -0.10 -0.02 0.07 -0.04 7.03 6.95 2budA12 ASN 420 HD22 -0.07 0.06 0.06 -0.04 7.74 7.74 2budA12 ARG 421 H -0.00 0.15 0.20 -0.55 8.46 8.26 2budA12 ARG 421 HA 0.07 0.16 0.43 -0.75 4.34 4.24 2budA12 ARG 421 HB2 0.04 -0.06 0.13 -0.04 1.90 1.97 2budA12 ARG 421 HB3 0.08 0.05 0.05 -0.04 1.80 1.94 2budA12 ARG 421 HG2 0.08 0.07 0.06 -0.04 1.67 1.84 2budA12 ARG 421 HG3 0.03 -0.03 0.12 -0.04 1.67 1.75 2budA12 ARG 421 HD2 0.06 0.01 0.02 -0.04 3.22 3.27 2budA12 ARG 421 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 2budA12 ARG 422 H 0.01 0.01 -0.16 -0.55 8.46 7.77 2budA12 ARG 422 HA 0.05 0.12 0.39 -0.75 4.34 4.15 2budA12 ARG 422 HB2 0.02 0.06 0.02 -0.04 1.90 1.96 2budA12 ARG 422 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 2budA12 ARG 422 HG2 -0.01 -0.16 0.00 -0.04 1.67 1.46 2budA12 ARG 422 HG3 -0.02 0.08 -0.17 -0.04 1.67 1.52 2budA12 ARG 422 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.18 2budA12 ARG 422 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 2budA12 LEU 423 H -0.03 0.04 -0.52 -0.55 8.37 7.30 2budA12 LEU 423 HA -0.04 0.01 0.32 -0.75 4.35 3.88 2budA12 LEU 423 HB2 -0.18 -0.00 0.06 -0.04 1.64 1.48 2budA12 LEU 423 HB3 -0.43 0.00 -0.13 -0.04 1.64 1.04 2budA12 LEU 423 HG -0.23 0.03 0.02 -0.04 1.64 1.41 2budA12 LEU 423 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.75 2budA12 LEU 423 HD23 -0.40 -0.03 0.02 -0.04 0.89 0.43 2budA12 ASP 424 H 0.08 0.22 -0.41 -0.55 8.40 7.75 2budA12 ASP 424 HA 0.32 -0.07 0.42 -0.75 4.63 4.54 2budA12 ASP 424 HB2 0.24 0.12 0.17 -0.04 2.71 3.20 2budA12 ASP 424 HB3 0.29 -0.02 0.12 -0.04 2.70 3.05 2budA12 GLY 425 H 0.26 0.27 0.35 -0.55 8.43 8.76 2budA12 GLY 425 HA2 0.31 0.15 0.37 -0.51 4.01 4.33 2budA12 GLY 425 HA3 0.53 -0.01 0.45 -0.51 4.01 4.47 2budA12 TRP 426 H 0.78 0.14 0.13 -0.55 7.97 8.48 2budA12 TRP 426 HA 0.21 0.09 0.49 -0.75 4.62 4.66 2budA12 TRP 426 HB2 0.08 0.01 0.04 -0.04 3.23 3.31 2budA12 TRP 426 HB3 0.10 -0.02 -0.29 -0.04 3.23 2.97 2budA12 TRP 426 HD1 0.07 -0.02 0.07 -0.04 7.22 7.30 2budA12 TRP 426 HE1 -0.45 0.05 -0.04 -0.04 10.20 9.73 2budA12 TRP 426 HE3 0.01 0.04 -0.41 -0.04 7.59 7.19 2budA12 TRP 426 HZ2 -0.18 0.04 -0.06 -0.04 7.44 7.20 2budA12 TRP 426 HZ3 -0.08 -0.08 -0.22 -0.04 7.13 6.71 2budA12 TRP 426 HH2 -0.07 0.04 -0.11 -0.04 7.19 7.01 2budA12 VAL 427 H 0.18 0.72 0.32 -0.55 8.24 8.91 2budA12 VAL 427 HA 0.15 0.15 0.95 -0.75 4.13 4.62 2budA12 VAL 427 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 2budA12 VAL 427 HG13 0.13 0.05 -0.18 -0.04 0.97 0.92 2budA12 VAL 427 HG23 -0.03 0.07 -0.11 -0.04 0.95 0.83 2budA12 GLY 428 H 0.06 0.14 0.17 -0.55 8.43 8.26 2budA12 GLY 428 HA2 0.20 0.05 0.40 -0.51 4.01 4.15 2budA12 GLY 428 HA3 0.21 0.12 0.52 -0.51 4.01 4.35 2budA12 ARG 429 H 0.23 0.23 0.19 -0.55 8.46 8.57 2budA12 ARG 429 HA -0.27 0.09 0.41 -0.75 4.34 3.82 2budA12 ARG 429 HB2 0.09 -0.00 0.07 -0.04 1.90 2.02 2budA12 ARG 429 HB3 0.17 -0.02 0.15 -0.04 1.80 2.05 2budA12 ARG 429 HG2 0.05 0.02 -0.05 -0.04 1.67 1.65 2budA12 ARG 429 HG3 0.03 0.04 -0.39 -0.04 1.67 1.31 2budA12 ARG 429 HD2 -0.27 0.09 0.08 -0.04 3.22 3.08 2budA12 ARG 429 HD3 -0.27 -0.07 0.01 -0.04 3.22 2.85 2budA12 HIS 430 H 0.38 0.01 -0.21 -0.55 8.41 8.04 2budA12 HIS 430 HA -0.01 0.09 0.31 -0.75 4.63 4.26 2budA12 HIS 430 HB2 0.01 0.09 0.00 -0.04 3.26 3.33 2budA12 HIS 430 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 2budA12 HIS 430 HD2 0.03 0.09 -0.12 -0.04 6.97 6.91 2budA12 HIS 430 HE1 0.06 -0.05 0.08 -0.04 7.75 7.80 2budA12 ARG 431 H -0.53 0.23 -0.53 -0.55 8.46 7.08 2budA12 ARG 431 HA -0.12 0.08 0.58 -0.75 4.34 4.13 2budA12 ARG 431 HB2 -0.20 0.12 0.04 -0.04 1.90 1.82 2budA12 ARG 431 HB3 -0.09 -0.11 0.04 -0.04 1.80 1.60 2budA12 ARG 431 HG2 -0.18 0.21 0.04 -0.04 1.67 1.70 2budA12 ARG 431 HG3 -1.00 -0.16 -0.01 -0.04 1.67 0.46 2budA12 ARG 431 HD2 -0.09 -0.23 0.08 -0.04 3.22 2.93 2budA12 ARG 431 HD3 -0.01 0.06 -0.00 -0.04 3.22 3.22 2budA12 ILE 432 H -0.16 0.22 -0.06 -0.55 8.25 7.71 2budA12 ILE 432 HA -0.03 0.33 0.78 -0.75 4.18 4.50 2budA12 ILE 432 HB -0.27 -0.02 0.09 -0.04 1.89 1.65 2budA12 ILE 432 HG12 -0.13 0.01 -0.18 -0.04 1.49 1.15 2budA12 ILE 432 HG13 -0.12 -0.02 -0.10 -0.04 1.21 0.94 2budA12 ILE 432 HG23 -0.14 -0.03 -0.12 -0.04 0.93 0.60 2budA12 ILE 432 HD13 -0.13 -0.00 -0.11 -0.04 0.88 0.59 2budA12 SER 433 H 0.10 0.49 0.25 -0.55 8.46 8.75 2budA12 SER 433 HA 0.05 0.01 0.52 -0.75 4.49 4.32 2budA12 SER 433 HB2 0.02 0.11 -0.13 -0.04 3.95 3.91 2budA12 SER 433 HB3 0.01 -0.23 0.05 -0.04 3.93 3.72 2budA12 ASP 434 H 0.09 0.19 0.14 -0.55 8.40 8.28 2budA12 ASP 434 HA 0.14 0.10 0.49 -0.75 4.63 4.61 2budA12 ASP 434 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 2budA12 ASP 434 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 2budA12 ASN 435 H -0.00 0.06 -0.43 -0.55 8.53 7.61 2budA12 ASN 435 HA -0.19 0.18 0.93 -0.75 4.76 4.92 2budA12 ASN 435 HB2 -0.06 0.03 0.06 -0.04 2.88 2.87 2budA12 ASN 435 HB3 -0.09 -0.10 0.02 -0.04 2.79 2.58 2budA12 ASN 435 HD21 -0.06 -0.04 0.00 -0.04 7.03 6.89 2budA12 ASN 435 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.68 2budA12 ALA 436 H -0.42 0.20 0.15 -0.55 8.40 7.78 2budA12 ALA 436 HA -0.33 0.17 0.48 -0.75 4.34 3.91 2budA12 ALA 436 HB3 -0.49 0.12 0.08 -0.04 1.41 1.08 2budA12 ASP 437 H -0.16 0.08 -0.05 -0.55 8.40 7.72 2budA12 ASP 437 HA -0.08 0.03 0.35 -0.75 4.63 4.17 2budA12 ASP 437 HB2 -0.07 -0.02 0.01 -0.04 2.71 2.59 2budA12 ASP 437 HB3 -0.05 0.09 -0.02 -0.04 2.70 2.68 2budA12 ASP 438 H -0.07 0.02 -0.47 -0.55 8.40 7.33 2budA12 ASP 438 HA -0.02 0.06 0.33 -0.75 4.63 4.24 2budA12 ASP 438 HB2 -0.03 0.13 -0.05 -0.04 2.71 2.72 2budA12 ASP 438 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 2budA12 LEU 439 H -0.06 0.15 -0.70 -0.55 8.37 7.21 2budA12 LEU 439 HA -0.00 0.20 0.72 -0.75 4.35 4.51 2budA12 LEU 439 HB2 -0.05 0.04 0.17 -0.04 1.64 1.76 2budA12 LEU 439 HB3 -0.01 -0.10 -0.04 -0.04 1.64 1.45 2budA12 LEU 439 HG 0.00 0.10 -0.02 -0.04 1.64 1.68 2budA12 LEU 439 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2budA12 LEU 439 HD23 0.06 -0.03 -0.30 -0.04 0.89 0.59 2budA12 GLY 440 H -0.05 0.19 0.04 -0.55 8.43 8.06 2budA12 GLY 440 HA2 -0.02 0.05 0.31 -0.51 4.01 3.85 2budA12 GLY 440 HA3 -0.02 0.17 0.45 -0.51 4.01 4.10 2budA12 GLY 441 H -0.06 0.29 -0.01 -0.55 8.43 8.11 2budA12 GLY 441 HA2 -0.04 0.08 0.43 -0.51 4.01 3.96 2budA12 GLY 441 HA3 -0.07 -0.00 0.20 -0.51 4.01 3.63 2budA12 ILE 442 H -0.03 0.20 0.05 -0.55 8.25 7.92 2budA12 ILE 442 HA -0.01 0.17 0.82 -0.75 4.18 4.41 2budA12 ILE 442 HB -0.01 0.03 0.13 -0.04 1.89 2.00 2budA12 ILE 442 HG12 -0.05 -0.12 -0.34 -0.04 1.49 0.93 2budA12 ILE 442 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.12 2budA12 ILE 442 HG23 0.04 0.02 -0.01 -0.04 0.93 0.93 2budA12 ILE 442 HD13 -0.06 0.00 -0.07 -0.04 0.88 0.71 2budA12 THR 443 H -0.06 0.15 -0.13 -0.55 8.28 7.69 2budA12 THR 443 HA -0.08 -0.03 0.43 -0.75 4.39 3.95 2budA12 THR 443 HB -0.28 0.33 0.13 -0.04 4.32 4.45 2budA12 THR 443 HG23 0.01 -0.04 -0.24 -0.04 1.22 0.91 2budA12 VAL 444 H -0.03 0.08 -0.30 -0.55 8.24 7.45 2budA12 VAL 444 HA -0.00 0.16 0.68 -0.75 4.13 4.22 2budA12 VAL 444 HB -0.00 0.17 -0.11 -0.04 2.12 2.13 2budA12 VAL 444 HG13 -0.01 -0.09 -0.05 -0.04 0.97 0.78 2budA12 VAL 444 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 2budA12 LEU 445 H -0.01 0.06 -0.05 -0.55 8.37 7.83 2budA12 LEU 445 HA -0.01 0.04 0.37 -0.75 4.35 4.00 2budA12 LEU 445 HB2 0.00 -0.03 0.03 -0.04 1.64 1.59 2budA12 LEU 445 HB3 -0.00 0.07 0.07 -0.04 1.64 1.74 2budA12 LEU 445 HG -0.01 -0.12 0.03 -0.04 1.64 1.50 2budA12 LEU 445 HD13 0.00 0.00 -0.06 -0.04 0.93 0.84 2budA12 LEU 445 HD23 -0.01 0.04 0.10 -0.04 0.89 0.99 2budA12 PRO 446 HA -0.00 0.02 0.39 -0.51 4.44 4.33 2budA12 PRO 446 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 2budA12 PRO 446 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 2budA12 PRO 446 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 2budA12 PRO 446 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2budA12 PRO 446 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 2budA12 PRO 446 HD3 -0.01 0.11 0.20 -0.04 3.65 3.91 2budA12 ALA 447 H -0.00 0.17 0.16 -0.55 8.40 8.18 2budA12 ALA 447 HA 0.00 0.10 0.58 -0.75 4.34 4.26 2budA12 ALA 447 HB3 0.00 0.03 -0.11 -0.04 1.41 1.30 2budA12 PRO 448 HA -0.00 0.06 0.41 -0.51 4.44 4.39 2budA12 PRO 448 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 2budA12 PRO 448 HB3 0.00 0.03 0.06 -0.04 2.02 2.06 2budA12 PRO 448 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2budA12 PRO 448 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2budA12 PRO 448 HD2 0.00 0.09 0.16 -0.04 3.68 3.90 2budA12 PRO 448 HD3 0.00 0.13 0.14 -0.04 3.65 3.89 2budA12 PRO 449 HA 0.00 -0.01 0.45 -0.51 4.44 4.37 2budA12 PRO 449 HB2 -0.00 0.16 0.03 -0.04 2.28 2.42 2budA12 PRO 449 HB3 -0.00 -0.03 0.15 -0.04 2.02 2.10 2budA12 PRO 449 HG2 -0.00 0.10 0.11 -0.04 2.03 2.20 2budA12 PRO 449 HG3 -0.00 -0.01 0.12 -0.04 2.03 2.09 2budA12 PRO 449 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 2budA12 PRO 449 HD3 -0.00 0.15 0.24 -0.04 3.65 4.00 2budA12 LEU 450 H 0.00 0.03 0.17 -0.55 8.37 8.02 2budA12 LEU 450 HA 0.00 0.00 0.35 -0.75 4.35 3.95 2budA12 LEU 450 HB2 0.00 -0.03 0.06 -0.04 1.64 1.62 2budA12 LEU 450 HB3 0.00 0.01 0.13 -0.04 1.64 1.74 2budA12 LEU 450 HG 0.00 -0.04 0.13 -0.04 1.64 1.69 2budA12 LEU 450 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 2budA12 LEU 450 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2budA12 ALA 451 H 0.00 0.00 0.11 -0.55 8.40 7.97 2budA12 ALA 451 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 2budA12 ALA 451 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2budA12 PRO 452 HA 0.00 0.07 0.41 -0.51 4.44 4.41 2budA12 PRO 452 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.20 2budA12 PRO 452 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2budA12 PRO 452 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2budA12 PRO 452 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2budA12 PRO 452 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 2budA12 PRO 452 HD3 0.00 0.08 0.17 -0.04 3.65 3.86 2budA12 ASP 453 H -0.00 0.19 0.11 -0.55 8.40 8.15 2budA12 ASP 453 HA -0.00 -0.03 0.44 -0.75 4.63 4.29 2budA12 ASP 453 HB2 -0.00 0.21 -0.14 -0.04 2.71 2.74 2budA12 ASP 453 HB3 -0.00 0.06 -0.06 -0.04 2.70 2.66 2budA12 GLN 454 H -0.00 0.14 0.04 -0.55 8.47 8.10 2budA12 GLN 454 HA -0.00 0.14 0.32 -0.75 4.36 4.07 2budA12 GLN 454 HB2 -0.00 -0.00 0.07 -0.04 2.15 2.17 2budA12 GLN 454 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2budA12 GLN 454 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 2budA12 GLN 454 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 2budA12 GLN 454 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2budA12 GLN 454 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65