============================================================================= 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 -6.395 -23.887 3.860 -99.200 -91.000 TYR 21 0.840 -4.735 0.071 6.288 -99.200 -91.000 PHE 22 1.000 2.824 4.037 7.929 -99.200 -91.000 HIS 31 0.900 6.473 9.234 0.052 -99.200 -91.000 TYR 50 0.840 -5.832 -4.867 0.313 -99.200 -91.000 TYR 51 0.840 -8.848 4.237 -4.963 -99.200 -91.000 HIS 53 0.900 -7.121 10.197 -1.499 -99.200 -91.000 TYR 54 0.840 0.199 6.836 -2.811 -99.200 -91.000 TRP 64 1.040 -7.482 -0.191 -8.545 -99.200 -91.000 TRP6 64 1.020 -8.726 -1.674 -7.194 -99.200 -91.000 HIS 68 0.900 3.325 -6.208 -4.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2budA1 GLY 363 HA2 0.01 -0.05 0.21 -0.51 4.01 3.68 2budA1 GLY 363 HA3 0.01 -0.04 0.13 -0.51 4.01 3.60 2budA1 SER 364 H 0.03 0.28 0.02 -0.55 8.46 8.25 2budA1 SER 364 HA 0.04 -0.02 0.46 -0.75 4.49 4.22 2budA1 SER 364 HB2 0.05 -0.07 0.03 -0.04 3.95 3.92 2budA1 SER 364 HB3 0.03 0.19 -0.04 -0.04 3.93 4.06 2budA1 HIS 365 H 0.09 0.11 0.08 -0.55 8.41 8.14 2budA1 HIS 365 HA 0.01 -0.04 0.41 -0.75 4.63 4.25 2budA1 HIS 365 HB2 0.01 -0.04 -0.05 -0.04 3.26 3.14 2budA1 HIS 365 HB3 0.01 0.21 -0.02 -0.04 3.20 3.35 2budA1 HIS 365 HD2 0.01 -0.02 -0.08 -0.04 6.97 6.83 2budA1 HIS 365 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 2budA1 MET 366 H -0.12 0.07 0.07 -0.55 8.47 7.95 2budA1 MET 366 HA -0.11 0.06 0.44 -0.75 4.52 4.16 2budA1 MET 366 HB2 -0.10 -0.01 0.06 -0.04 2.15 2.06 2budA1 MET 366 HB3 -0.07 0.05 -0.08 -0.04 2.03 1.89 2budA1 MET 366 HG2 -0.02 -0.06 -0.01 -0.04 2.63 2.50 2budA1 MET 366 HG3 -0.01 0.02 -0.06 -0.04 2.56 2.46 2budA1 MET 366 HE3 0.01 0.03 -0.28 -0.04 2.10 1.83 2budA1 ASP 367 H -0.11 0.11 0.15 -0.55 8.40 8.01 2budA1 ASP 367 HA -0.15 0.18 0.37 -0.75 4.63 4.28 2budA1 ASP 367 HB2 -0.03 -0.19 0.13 -0.04 2.71 2.57 2budA1 ASP 367 HB3 -0.02 0.04 0.07 -0.04 2.70 2.74 2budA1 PRO 368 HA -0.02 0.15 0.37 -0.51 4.44 4.43 2budA1 PRO 368 HB2 0.01 0.03 0.23 -0.04 2.28 2.51 2budA1 PRO 368 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 2budA1 PRO 368 HG2 0.01 0.01 0.00 -0.04 2.03 2.02 2budA1 PRO 368 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 2budA1 PRO 368 HD2 -0.00 0.05 0.15 -0.04 3.68 3.84 2budA1 PRO 368 HD3 0.01 0.19 0.17 -0.04 3.65 3.98 2budA1 LEU 369 H -0.02 0.34 -0.93 -0.55 8.37 7.22 2budA1 LEU 369 HA 0.01 0.13 0.42 -0.75 4.35 4.16 2budA1 LEU 369 HB2 0.01 0.22 -0.14 -0.04 1.64 1.68 2budA1 LEU 369 HB3 0.00 -0.08 -0.17 -0.04 1.64 1.35 2budA1 LEU 369 HG 0.01 0.00 -0.05 -0.04 1.64 1.56 2budA1 LEU 369 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.62 2budA1 LEU 369 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 2budA1 MET 370 H -0.01 0.04 -0.10 -0.55 8.47 7.86 2budA1 MET 370 HA 0.02 0.15 0.41 -0.75 4.52 4.34 2budA1 MET 370 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 2budA1 MET 370 HB3 -0.01 -0.04 0.16 -0.04 2.03 2.10 2budA1 MET 370 HG2 0.01 0.04 0.08 -0.04 2.63 2.72 2budA1 MET 370 HG3 0.01 -0.04 0.20 -0.04 2.56 2.69 2budA1 MET 370 HE3 0.02 0.01 0.01 -0.04 2.10 2.09 2budA1 GLN 371 H 0.01 0.31 -1.23 -0.55 8.47 7.02 2budA1 GLN 371 HA 0.01 0.06 0.46 -0.75 4.36 4.14 2budA1 GLN 371 HB2 0.02 0.05 0.06 -0.04 2.15 2.23 2budA1 GLN 371 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2budA1 GLN 371 HG2 -0.02 0.01 -0.12 -0.04 2.40 2.22 2budA1 GLN 371 HG3 -0.01 -0.08 -0.13 -0.04 2.39 2.13 2budA1 GLN 371 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 2budA1 GLN 371 HE22 -0.02 0.07 -0.11 -0.04 7.69 7.59 2budA1 LYS 372 H 0.05 0.48 -0.27 -0.55 8.42 8.13 2budA1 LYS 372 HA 0.12 -0.06 0.27 -0.75 4.32 3.90 2budA1 LYS 372 HB2 0.28 -0.02 -0.06 -0.04 1.87 2.03 2budA1 LYS 372 HB3 0.13 -0.02 -0.09 -0.04 1.79 1.77 2budA1 LYS 372 HG2 0.05 -0.03 -0.65 -0.04 1.46 0.80 2budA1 LYS 372 HG3 0.07 0.09 -0.09 -0.04 1.46 1.49 2budA1 LYS 372 HD2 -0.01 -0.04 -0.16 -0.04 1.69 1.44 2budA1 LYS 372 HD3 0.04 -0.03 -0.16 -0.04 1.68 1.50 2budA1 LYS 372 HE2 0.01 0.02 -0.11 -0.04 2.99 2.87 2budA1 LYS 372 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.86 2budA1 ILE 373 H 0.16 0.05 0.01 -0.55 8.25 7.92 2budA1 ILE 373 HA 0.11 -0.00 0.27 -0.75 4.18 3.81 2budA1 ILE 373 HB 0.16 -0.03 -0.00 -0.04 1.89 1.98 2budA1 ILE 373 HG12 0.08 0.01 -0.01 -0.04 1.49 1.53 2budA1 ILE 373 HG13 0.03 -0.04 0.04 -0.04 1.21 1.19 2budA1 ILE 373 HG23 0.20 0.03 -0.24 -0.04 0.93 0.89 2budA1 ILE 373 HD13 0.03 0.01 -0.06 -0.04 0.88 0.83 2budA1 ASP 374 H 0.10 0.09 0.10 -0.55 8.40 8.14 2budA1 ASP 374 HA 0.06 0.11 0.65 -0.75 4.63 4.70 2budA1 ASP 374 HB2 0.06 -0.02 0.03 -0.04 2.71 2.74 2budA1 ASP 374 HB3 0.04 -0.05 -0.09 -0.04 2.70 2.57 2budA1 ILE 375 H 0.03 0.16 0.10 -0.55 8.25 7.98 2budA1 ILE 375 HA 0.07 0.17 0.48 -0.75 4.18 4.14 2budA1 ILE 375 HB -0.01 -0.05 0.08 -0.04 1.89 1.87 2budA1 ILE 375 HG12 -0.07 0.04 -0.19 -0.04 1.49 1.23 2budA1 ILE 375 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.04 2budA1 ILE 375 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 2budA1 ILE 375 HD13 -0.08 0.02 -0.34 -0.04 0.88 0.44 2budA1 SER 376 H 0.02 0.08 -0.01 -0.55 8.46 8.00 2budA1 SER 376 HA 0.02 0.05 0.43 -0.75 4.49 4.24 2budA1 SER 376 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 2budA1 SER 376 HB3 0.01 0.01 0.13 -0.04 3.93 4.04 2budA1 GLU 377 H 0.05 0.35 0.45 -0.55 8.60 8.90 2budA1 GLU 377 HA 0.03 0.04 0.41 -0.75 4.29 4.01 2budA1 GLU 377 HB2 0.04 -0.04 0.04 -0.04 2.09 2.08 2budA1 GLU 377 HB3 0.04 0.16 -0.18 -0.04 1.99 1.97 2budA1 GLU 377 HG2 0.08 0.06 -0.57 -0.04 2.34 1.86 2budA1 GLU 377 HG3 0.08 0.00 -0.27 -0.04 2.34 2.11 2budA1 ASN 378 H 0.07 0.40 0.21 -0.55 8.53 8.66 2budA1 ASN 378 HA 0.04 0.05 0.54 -0.75 4.76 4.64 2budA1 ASN 378 HB2 0.03 -0.12 0.22 -0.04 2.88 2.97 2budA1 ASN 378 HB3 0.03 0.17 0.02 -0.04 2.79 2.98 2budA1 ASN 378 HD21 0.05 0.01 -0.05 -0.04 7.03 7.00 2budA1 ASN 378 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 2budA1 PRO 379 HA 0.07 0.17 0.46 -0.51 4.44 4.64 2budA1 PRO 379 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 2budA1 PRO 379 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2budA1 PRO 379 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 2budA1 PRO 379 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 2budA1 PRO 379 HD2 0.03 0.10 0.14 -0.04 3.68 3.91 2budA1 PRO 379 HD3 0.04 -0.11 0.25 -0.04 3.65 3.79 2budA1 ASP 380 H 0.04 0.04 -0.21 -0.55 8.40 7.72 2budA1 ASP 380 HA 0.03 0.07 0.37 -0.75 4.63 4.34 2budA1 ASP 380 HB2 0.02 -0.02 0.01 -0.04 2.71 2.68 2budA1 ASP 380 HB3 0.01 0.00 0.01 -0.04 2.70 2.68 2budA1 LYS 381 H 0.06 0.07 -0.41 -0.55 8.42 7.59 2budA1 LYS 381 HA -0.02 -0.10 0.37 -0.75 4.32 3.82 2budA1 LYS 381 HB2 -0.02 -0.11 0.14 -0.04 1.87 1.84 2budA1 LYS 381 HB3 0.05 0.25 0.15 -0.04 1.79 2.21 2budA1 LYS 381 HG2 -0.44 0.08 -0.37 -0.04 1.46 0.69 2budA1 LYS 381 HG3 -0.14 -0.06 0.03 -0.04 1.46 1.25 2budA1 LYS 381 HD2 -0.12 -0.03 -0.00 -0.04 1.69 1.50 2budA1 LYS 381 HD3 -0.39 0.02 -0.06 -0.04 1.68 1.21 2budA1 LYS 381 HE2 -0.52 0.04 -0.04 -0.04 2.99 2.43 2budA1 LYS 381 HE3 -0.17 -0.01 0.01 -0.04 2.99 2.78 2budA1 ILE 382 H -0.04 0.03 0.22 -0.55 8.25 7.91 2budA1 ILE 382 HA 0.04 0.11 0.63 -0.75 4.18 4.20 2budA1 ILE 382 HB -0.13 -0.04 0.14 -0.04 1.89 1.82 2budA1 ILE 382 HG12 -0.03 0.03 0.13 -0.04 1.49 1.57 2budA1 ILE 382 HG13 -0.07 -0.06 0.05 -0.04 1.21 1.09 2budA1 ILE 382 HG23 -0.23 0.01 -0.10 -0.04 0.93 0.57 2budA1 ILE 382 HD13 -0.02 0.06 -0.00 -0.04 0.88 0.87 2budA1 TYR 383 H 0.19 0.30 0.25 -0.55 8.29 8.48 2budA1 TYR 383 HA 0.12 0.14 0.86 -0.75 4.56 4.92 2budA1 TYR 383 HB2 -0.06 0.11 0.13 -0.04 3.06 3.20 2budA1 TYR 383 HB3 -0.02 -0.02 -0.06 -0.04 2.98 2.84 2budA1 TYR 383 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 2budA1 TYR 383 HE2 0.01 0.09 -0.06 -0.04 6.85 6.85 2budA1 PHE 384 H 0.45 0.33 0.15 -0.55 8.34 8.72 2budA1 PHE 384 HA -0.01 0.06 0.66 -0.75 4.62 4.58 2budA1 PHE 384 HB2 -0.02 0.21 -0.01 -0.04 3.15 3.28 2budA1 PHE 384 HB3 -0.02 -0.08 -0.10 -0.04 3.06 2.82 2budA1 PHE 384 HD2 -0.04 -0.00 -0.03 -0.04 7.28 7.16 2budA1 PHE 384 HE2 -0.05 0.06 0.00 -0.04 7.38 7.35 2budA1 PHE 384 HZ -0.03 -0.00 -0.00 -0.04 7.32 7.24 2budA1 ILE 385 H 0.07 0.45 0.14 -0.55 8.25 8.35 2budA1 ILE 385 HA 0.02 0.43 0.86 -0.75 4.18 4.74 2budA1 ILE 385 HB -0.02 -0.00 -0.07 -0.04 1.89 1.75 2budA1 ILE 385 HG12 -0.25 -0.06 -0.27 -0.04 1.49 0.88 2budA1 ILE 385 HG13 -0.07 0.06 -0.60 -0.04 1.21 0.56 2budA1 ILE 385 HG23 -0.02 -0.01 -0.32 -0.04 0.93 0.54 2budA1 ILE 385 HD13 -0.24 0.05 -0.19 -0.04 0.88 0.45 2budA1 ARG 386 H 0.02 0.68 0.19 -0.55 8.46 8.80 2budA1 ARG 386 HA 0.03 -0.07 0.51 -0.75 4.34 4.06 2budA1 ARG 386 HB2 0.02 -0.07 0.06 -0.04 1.90 1.87 2budA1 ARG 386 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 2budA1 ARG 386 HG2 0.02 0.13 -0.32 -0.04 1.67 1.47 2budA1 ARG 386 HG3 0.01 0.10 -0.08 -0.04 1.67 1.66 2budA1 ARG 386 HD2 0.01 0.10 -0.07 -0.04 3.22 3.22 2budA1 ARG 386 HD3 0.03 -0.07 -0.04 -0.04 3.22 3.10 2budA1 ARG 387 H 0.06 0.32 -0.10 -0.55 8.46 8.18 2budA1 ARG 387 HA 0.09 0.09 0.39 -0.75 4.34 4.15 2budA1 ARG 387 HB2 0.07 -0.01 0.03 -0.04 1.90 1.94 2budA1 ARG 387 HB3 0.05 -0.13 0.09 -0.04 1.80 1.77 2budA1 ARG 387 HG2 0.17 -0.01 -0.02 -0.04 1.67 1.77 2budA1 ARG 387 HG3 0.21 0.26 0.14 -0.04 1.67 2.25 2budA1 ARG 387 HD2 -0.06 -0.05 0.01 -0.04 3.22 3.08 2budA1 ARG 387 HD3 0.07 -0.00 -0.01 -0.04 3.22 3.24 2budA1 GLU 388 H 0.05 0.14 0.13 -0.55 8.60 8.37 2budA1 GLU 388 HA 0.05 0.14 0.32 -0.75 4.29 4.05 2budA1 GLU 388 HB2 0.03 -0.07 0.11 -0.04 2.09 2.12 2budA1 GLU 388 HB3 0.04 0.05 0.02 -0.04 1.99 2.06 2budA1 GLU 388 HG2 0.06 0.04 0.06 -0.04 2.34 2.46 2budA1 GLU 388 HG3 0.05 -0.02 0.12 -0.04 2.34 2.45 2budA1 ASP 389 H 0.03 0.02 -0.20 -0.55 8.40 7.69 2budA1 ASP 389 HA 0.02 0.09 0.36 -0.75 4.63 4.34 2budA1 ASP 389 HB2 0.02 0.05 0.04 -0.04 2.71 2.77 2budA1 ASP 389 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 2budA1 GLY 390 H 0.03 0.06 -0.68 -0.55 8.43 7.29 2budA1 GLY 390 HA2 0.01 0.18 0.73 -0.51 4.01 4.42 2budA1 GLY 390 HA3 0.01 0.14 0.17 -0.51 4.01 3.83 2budA1 THR 391 H 0.00 0.07 -0.19 -0.55 8.28 7.61 2budA1 THR 391 HA -0.08 -0.00 0.38 -0.75 4.39 3.93 2budA1 THR 391 HB -0.15 0.10 -0.01 -0.04 4.32 4.22 2budA1 THR 391 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2budA1 VAL 392 H -0.13 0.04 0.30 -0.55 8.24 7.90 2budA1 VAL 392 HA -0.03 0.13 0.63 -0.75 4.13 4.11 2budA1 VAL 392 HB -0.02 -0.22 0.12 -0.04 2.12 1.96 2budA1 VAL 392 HG13 0.12 0.00 -0.26 -0.04 0.97 0.79 2budA1 VAL 392 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 2budA1 HIS 393 H 0.10 0.70 0.33 -0.55 8.41 9.00 2budA1 HIS 393 HA 0.04 0.06 0.75 -0.75 4.63 4.72 2budA1 HIS 393 HB2 0.17 0.02 0.05 -0.04 3.26 3.46 2budA1 HIS 393 HB3 0.10 0.03 0.06 -0.04 3.20 3.34 2budA1 HIS 393 HD2 0.02 -0.07 0.12 -0.04 6.97 6.99 2budA1 HIS 393 HE1 -0.01 -0.06 -0.06 -0.04 7.75 7.58 2budA1 ARG 394 H 0.03 0.10 0.15 -0.55 8.46 8.19 2budA1 ARG 394 HA -0.37 0.09 0.40 -0.75 4.34 3.72 2budA1 ARG 394 HB2 -0.12 0.01 0.11 -0.04 1.90 1.86 2budA1 ARG 394 HB3 -0.25 0.00 0.05 -0.04 1.80 1.56 2budA1 ARG 394 HG2 -0.81 0.03 -0.02 -0.04 1.67 0.83 2budA1 ARG 394 HG3 -0.21 -0.03 0.08 -0.04 1.67 1.47 2budA1 ARG 394 HD2 -0.22 0.01 0.00 -0.04 3.22 2.97 2budA1 ARG 394 HD3 -0.17 0.01 0.00 -0.04 3.22 3.02 2budA1 GLY 395 H -0.21 0.46 0.23 -0.55 8.43 8.37 2budA1 GLY 395 HA2 -0.43 0.05 0.17 -0.51 4.01 3.29 2budA1 GLY 395 HA3 -0.24 -0.06 0.38 -0.51 4.01 3.58 2budA1 GLN 396 H -0.12 0.59 0.16 -0.55 8.47 8.55 2budA1 GLN 396 HA 0.02 0.10 0.80 -0.75 4.36 4.54 2budA1 GLN 396 HB2 0.03 -0.03 0.18 -0.04 2.15 2.29 2budA1 GLN 396 HB3 0.01 0.16 0.03 -0.04 2.02 2.19 2budA1 GLN 396 HG2 0.01 0.10 0.02 -0.04 2.40 2.49 2budA1 GLN 396 HG3 -0.01 -0.09 0.09 -0.04 2.39 2.34 2budA1 GLN 396 HE21 0.07 -0.03 -0.00 -0.04 6.97 6.97 2budA1 GLN 396 HE22 0.18 0.01 0.03 -0.04 7.69 7.87 2budA1 VAL 397 H -0.09 0.24 0.26 -0.55 8.24 8.10 2budA1 VAL 397 HA -0.19 0.46 1.02 -0.75 4.13 4.66 2budA1 VAL 397 HB -0.51 -0.02 0.08 -0.04 2.12 1.63 2budA1 VAL 397 HG13 -0.24 -0.00 -0.21 -0.04 0.97 0.47 2budA1 VAL 397 HG23 -0.10 -0.02 -0.21 -0.04 0.95 0.58 2budA1 LEU 398 H -0.08 0.32 0.30 -0.55 8.37 8.36 2budA1 LEU 398 HA -0.04 0.22 0.98 -0.75 4.35 4.75 2budA1 LEU 398 HB2 0.12 -0.06 0.07 -0.04 1.64 1.73 2budA1 LEU 398 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.57 2budA1 LEU 398 HG -0.05 0.05 -0.36 -0.04 1.64 1.24 2budA1 LEU 398 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2budA1 LEU 398 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 2budA1 GLN 399 H -0.06 0.04 0.28 -0.55 8.47 8.19 2budA1 GLN 399 HA -0.09 0.28 0.98 -0.75 4.36 4.77 2budA1 GLN 399 HB2 -0.35 -0.05 0.06 -0.04 2.15 1.77 2budA1 GLN 399 HB3 -0.07 -0.01 0.15 -0.04 2.02 2.05 2budA1 GLN 399 HG2 -0.08 0.10 -0.08 -0.04 2.40 2.31 2budA1 GLN 399 HG3 -0.11 -0.08 -0.23 -0.04 2.39 1.93 2budA1 GLN 399 HE21 -0.12 0.00 -0.03 -0.04 6.97 6.78 2budA1 GLN 399 HE22 -0.10 0.02 -0.05 -0.04 7.69 7.52 2budA1 SER 400 H -0.03 0.27 0.22 -0.55 8.46 8.38 2budA1 SER 400 HA 0.06 0.34 0.79 -0.75 4.49 4.93 2budA1 SER 400 HB2 -0.71 -0.02 -0.04 -0.04 3.95 3.14 2budA1 SER 400 HB3 -0.81 0.11 -0.14 -0.04 3.93 3.04 2budA1 ARG 401 H 0.24 0.48 0.34 -0.55 8.46 8.97 2budA1 ARG 401 HA 0.03 0.20 0.83 -0.75 4.34 4.65 2budA1 ARG 401 HB2 -0.05 0.02 0.06 -0.04 1.90 1.89 2budA1 ARG 401 HB3 0.12 0.08 -0.14 -0.04 1.80 1.81 2budA1 ARG 401 HG2 -0.29 0.05 0.09 -0.04 1.67 1.47 2budA1 ARG 401 HG3 -0.19 -0.16 -0.02 -0.04 1.67 1.26 2budA1 ARG 401 HD2 -0.33 0.01 -0.04 -0.04 3.22 2.82 2budA1 ARG 401 HD3 -0.72 0.05 -0.05 -0.04 3.22 2.46 2budA1 THR 402 H -0.01 0.26 0.08 -0.55 8.28 8.07 2budA1 THR 402 HA 0.02 0.16 0.52 -0.75 4.39 4.34 2budA1 THR 402 HB 0.01 -0.12 0.27 -0.04 4.32 4.44 2budA1 THR 402 HG23 0.03 0.03 0.00 -0.04 1.22 1.23 2budA1 THR 403 H -0.06 0.07 -0.61 -0.55 8.28 7.13 2budA1 THR 403 HA -0.08 0.06 0.23 -0.75 4.39 3.85 2budA1 THR 403 HB -0.02 0.01 -0.02 -0.04 4.32 4.25 2budA1 THR 403 HG23 -0.05 0.03 0.11 -0.04 1.22 1.27 2budA1 GLU 404 H -0.04 0.09 0.14 -0.55 8.60 8.24 2budA1 GLU 404 HA -0.02 0.13 0.43 -0.75 4.29 4.07 2budA1 GLU 404 HB2 -0.02 -0.05 0.11 -0.04 2.09 2.08 2budA1 GLU 404 HB3 -0.02 0.08 0.02 -0.04 1.99 2.03 2budA1 GLU 404 HG2 -0.03 0.05 0.01 -0.04 2.34 2.33 2budA1 GLU 404 HG3 -0.04 -0.09 0.08 -0.04 2.34 2.24 2budA1 ASN 405 H -0.02 -0.05 -0.03 -0.55 8.53 7.89 2budA1 ASN 405 HA -0.01 0.08 0.35 -0.75 4.76 4.43 2budA1 ASN 405 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 2budA1 ASN 405 HB3 -0.00 -0.09 0.09 -0.04 2.79 2.75 2budA1 ASN 405 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 2budA1 ASN 405 HD22 0.00 0.05 -0.05 -0.04 7.74 7.69 2budA1 ALA 406 H -0.00 0.17 -0.13 -0.55 8.40 7.89 2budA1 ALA 406 HA 0.01 0.08 0.39 -0.75 4.34 4.06 2budA1 ALA 406 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.37 2budA1 ALA 407 H 0.01 -0.17 0.06 -0.55 8.40 7.75 2budA1 ALA 407 HA 0.01 0.11 0.43 -0.75 4.34 4.14 2budA1 ALA 407 HB3 0.01 0.04 -0.13 -0.04 1.41 1.29 2budA1 ALA 408 H 0.02 -0.11 0.11 -0.55 8.40 7.87 2budA1 ALA 408 HA 0.02 0.09 0.37 -0.75 4.34 4.07 2budA1 ALA 408 HB3 0.01 -0.00 -0.08 -0.04 1.41 1.30 2budA1 PRO 409 HA 0.04 0.07 0.43 -0.51 4.44 4.47 2budA1 PRO 409 HB2 0.00 -0.02 -0.28 -0.04 2.28 1.94 2budA1 PRO 409 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2budA1 PRO 409 HG2 0.00 0.31 0.07 -0.04 2.03 2.37 2budA1 PRO 409 HG3 -0.00 -0.01 0.05 -0.04 2.03 2.02 2budA1 PRO 409 HD2 0.01 -0.44 0.24 -0.04 3.68 3.45 2budA1 PRO 409 HD3 0.01 0.24 0.09 -0.04 3.65 3.95 2budA1 ASP 410 H 0.09 0.13 0.15 -0.55 8.40 8.22 2budA1 ASP 410 HA 0.08 0.26 0.54 -0.75 4.63 4.76 2budA1 ASP 410 HB2 0.20 -0.02 -0.06 -0.04 2.71 2.79 2budA1 ASP 410 HB3 0.10 0.24 -0.04 -0.04 2.70 2.97 2budA1 GLU 411 H 0.17 0.50 0.33 -0.55 8.60 9.06 2budA1 GLU 411 HA 0.37 0.18 0.96 -0.75 4.29 5.05 2budA1 GLU 411 HB2 0.26 -0.03 0.08 -0.04 2.09 2.36 2budA1 GLU 411 HB3 0.60 0.01 -0.10 -0.04 1.99 2.46 2budA1 GLU 411 HG2 0.10 0.02 -0.12 -0.04 2.34 2.31 2budA1 GLU 411 HG3 0.21 0.02 -0.14 -0.04 2.34 2.39 2budA1 TYR 412 H 0.46 0.63 0.27 -0.55 8.29 9.10 2budA1 TYR 412 HA 0.04 0.24 1.15 -0.75 4.56 5.24 2budA1 TYR 412 HB2 -0.05 0.03 0.06 -0.04 3.06 3.06 2budA1 TYR 412 HB3 -0.13 0.07 -0.03 -0.04 2.98 2.85 2budA1 TYR 412 HD2 -0.04 -0.08 -0.23 -0.04 7.15 6.76 2budA1 TYR 412 HE2 0.01 0.06 -0.16 -0.04 6.85 6.72 2budA1 TYR 413 H -0.25 0.56 0.20 -0.55 8.29 8.25 2budA1 TYR 413 HA -0.67 0.17 0.60 -0.75 4.56 3.91 2budA1 TYR 413 HB2 -1.18 -0.02 0.05 -0.04 3.06 1.88 2budA1 TYR 413 HB3 -0.45 -0.41 0.28 -0.04 2.98 2.37 2budA1 TYR 413 HD2 -0.57 -0.07 -0.13 -0.04 7.15 6.34 2budA1 TYR 413 HE2 -0.15 0.00 -0.13 -0.04 6.85 6.53 2budA1 VAL 414 H -0.42 0.61 0.41 -0.55 8.24 8.29 2budA1 VAL 414 HA -0.35 0.27 0.82 -0.75 4.13 4.11 2budA1 VAL 414 HB -0.26 0.04 -0.19 -0.04 2.12 1.67 2budA1 VAL 414 HG13 -0.28 -0.03 -0.03 -0.04 0.97 0.58 2budA1 VAL 414 HG23 -0.65 0.00 -0.31 -0.04 0.95 -0.05 2budA1 HIS 415 H -0.26 0.55 0.06 -0.55 8.41 8.22 2budA1 HIS 415 HA -0.24 0.16 0.93 -0.75 4.63 4.73 2budA1 HIS 415 HB2 -0.29 0.00 -0.05 -0.04 3.26 2.88 2budA1 HIS 415 HB3 -0.17 -0.02 0.22 -0.04 3.20 3.19 2budA1 HIS 415 HD2 -0.05 -0.06 -0.04 -0.04 6.97 6.77 2budA1 HIS 415 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.64 2budA1 TYR 416 H -0.03 0.20 -0.08 -0.55 8.29 7.83 2budA1 TYR 416 HA -0.16 0.15 0.55 -0.75 4.56 4.36 2budA1 TYR 416 HB2 -0.18 -0.01 0.01 -0.04 3.06 2.84 2budA1 TYR 416 HB3 -0.14 0.04 -0.01 -0.04 2.98 2.83 2budA1 TYR 416 HD2 -0.08 0.03 -0.11 -0.04 7.15 6.95 2budA1 TYR 416 HE2 -0.02 0.08 -0.13 -0.04 6.85 6.74 2budA1 VAL 417 H -0.11 0.10 0.06 -0.55 8.24 7.75 2budA1 VAL 417 HA -0.13 0.06 0.43 -0.75 4.13 3.74 2budA1 VAL 417 HB -0.07 -0.04 0.09 -0.04 2.12 2.05 2budA1 VAL 417 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 2budA1 VAL 417 HG23 -0.06 0.00 0.06 -0.04 0.95 0.91 2budA1 GLY 418 H -0.08 0.14 0.14 -0.55 8.43 8.09 2budA1 GLY 418 HA2 -0.05 0.06 0.47 -0.51 4.01 3.98 2budA1 GLY 418 HA3 -0.04 -0.02 0.39 -0.51 4.01 3.83 2budA1 LEU 419 H -0.08 0.38 -0.97 -0.55 8.37 7.16 2budA1 LEU 419 HA -0.11 -0.02 0.33 -0.75 4.35 3.80 2budA1 LEU 419 HB2 -0.06 0.05 -0.12 -0.04 1.64 1.47 2budA1 LEU 419 HB3 -0.19 -0.06 0.03 -0.04 1.64 1.38 2budA1 LEU 419 HG -0.21 -0.04 0.01 -0.04 1.64 1.37 2budA1 LEU 419 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 2budA1 LEU 419 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.50 2budA1 ASN 420 H -0.10 0.06 0.13 -0.55 8.53 8.07 2budA1 ASN 420 HA -0.04 0.07 0.41 -0.75 4.76 4.44 2budA1 ASN 420 HB2 -0.08 -0.00 0.12 -0.04 2.88 2.87 2budA1 ASN 420 HB3 -0.04 -0.10 0.08 -0.04 2.79 2.69 2budA1 ASN 420 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.98 2budA1 ASN 420 HD22 -0.03 0.05 0.04 -0.04 7.74 7.76 2budA1 ARG 421 H -0.00 0.13 0.20 -0.55 8.46 8.24 2budA1 ARG 421 HA 0.05 0.17 0.45 -0.75 4.34 4.26 2budA1 ARG 421 HB2 0.04 -0.06 0.13 -0.04 1.90 1.98 2budA1 ARG 421 HB3 0.09 0.05 0.04 -0.04 1.80 1.94 2budA1 ARG 421 HG2 0.16 0.06 0.04 -0.04 1.67 1.89 2budA1 ARG 421 HG3 0.04 -0.00 0.10 -0.04 1.67 1.77 2budA1 ARG 421 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 2budA1 ARG 421 HD3 0.06 0.02 0.02 -0.04 3.22 3.28 2budA1 ARG 422 H 0.01 0.01 -0.11 -0.55 8.46 7.82 2budA1 ARG 422 HA 0.04 0.11 0.36 -0.75 4.34 4.09 2budA1 ARG 422 HB2 0.01 0.06 0.02 -0.04 1.90 1.95 2budA1 ARG 422 HB3 0.01 -0.02 0.09 -0.04 1.80 1.84 2budA1 ARG 422 HG2 -0.02 -0.16 -0.01 -0.04 1.67 1.44 2budA1 ARG 422 HG3 -0.03 0.10 -0.19 -0.04 1.67 1.52 2budA1 ARG 422 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 2budA1 ARG 422 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2budA1 LEU 423 H -0.04 0.02 -0.57 -0.55 8.37 7.24 2budA1 LEU 423 HA -0.06 -0.00 0.31 -0.75 4.35 3.84 2budA1 LEU 423 HB2 -0.18 0.24 -0.02 -0.04 1.64 1.64 2budA1 LEU 423 HB3 -0.41 -0.04 -0.02 -0.04 1.64 1.12 2budA1 LEU 423 HG -0.11 -0.14 0.00 -0.04 1.64 1.35 2budA1 LEU 423 HD13 -0.24 -0.06 0.03 -0.04 0.93 0.62 2budA1 LEU 423 HD23 -0.13 0.00 -0.01 -0.04 0.89 0.71 2budA1 ASP 424 H 0.05 0.21 -0.36 -0.55 8.40 7.75 2budA1 ASP 424 HA 0.15 -0.03 0.45 -0.75 4.63 4.45 2budA1 ASP 424 HB2 0.13 0.09 0.14 -0.04 2.71 3.03 2budA1 ASP 424 HB3 -0.06 0.03 0.15 -0.04 2.70 2.77 2budA1 GLY 425 H -0.06 0.33 0.32 -0.55 8.43 8.48 2budA1 GLY 425 HA2 0.20 0.09 0.45 -0.51 4.01 4.25 2budA1 GLY 425 HA3 0.28 0.01 0.37 -0.51 4.01 4.17 2budA1 TRP 426 H 0.44 0.16 0.16 -0.55 7.97 8.19 2budA1 TRP 426 HA 0.16 0.16 0.75 -0.75 4.62 4.94 2budA1 TRP 426 HB2 0.09 0.01 0.08 -0.04 3.23 3.37 2budA1 TRP 426 HB3 0.09 -0.03 -0.09 -0.04 3.23 3.16 2budA1 TRP 426 HD1 0.10 0.02 -0.01 -0.04 7.22 7.29 2budA1 TRP 426 HE1 -0.04 0.03 -0.07 -0.04 10.20 10.08 2budA1 TRP 426 HE3 0.08 -0.08 -0.39 -0.04 7.59 7.16 2budA1 TRP 426 HZ2 -0.09 0.03 -0.08 -0.04 7.44 7.25 2budA1 TRP 426 HZ3 -0.03 0.10 0.01 -0.04 7.13 7.17 2budA1 TRP 426 HH2 -0.06 0.00 -0.17 -0.04 7.19 6.92 2budA1 VAL 427 H 0.25 0.46 0.21 -0.55 8.24 8.62 2budA1 VAL 427 HA 0.13 0.12 0.87 -0.75 4.13 4.49 2budA1 VAL 427 HB -0.01 0.03 -0.02 -0.04 2.12 2.08 2budA1 VAL 427 HG13 0.09 0.03 -0.32 -0.04 0.97 0.73 2budA1 VAL 427 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.89 2budA1 GLY 428 H 0.03 0.16 0.17 -0.55 8.43 8.24 2budA1 GLY 428 HA2 0.13 0.05 0.42 -0.51 4.01 4.09 2budA1 GLY 428 HA3 0.19 0.12 0.59 -0.51 4.01 4.40 2budA1 ARG 429 H 0.19 0.32 0.33 -0.55 8.46 8.74 2budA1 ARG 429 HA -0.21 0.08 0.43 -0.75 4.34 3.89 2budA1 ARG 429 HB2 0.09 0.02 0.13 -0.04 1.90 2.11 2budA1 ARG 429 HB3 0.11 -0.01 0.16 -0.04 1.80 2.02 2budA1 ARG 429 HG2 0.02 -0.01 0.01 -0.04 1.67 1.64 2budA1 ARG 429 HG3 -0.02 0.08 -0.19 -0.04 1.67 1.50 2budA1 ARG 429 HD2 -0.35 0.07 0.12 -0.04 3.22 3.02 2budA1 ARG 429 HD3 -0.51 -0.04 0.02 -0.04 3.22 2.64 2budA1 HIS 430 H 0.38 0.00 -0.19 -0.55 8.41 8.06 2budA1 HIS 430 HA -0.00 0.11 0.36 -0.75 4.63 4.34 2budA1 HIS 430 HB2 0.01 0.08 0.02 -0.04 3.26 3.33 2budA1 HIS 430 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 2budA1 HIS 430 HD2 0.03 0.09 -0.10 -0.04 6.97 6.94 2budA1 HIS 430 HE1 0.06 -0.05 0.09 -0.04 7.75 7.80 2budA1 ARG 431 H -0.52 0.17 -0.46 -0.55 8.46 7.09 2budA1 ARG 431 HA -0.10 0.11 0.54 -0.75 4.34 4.13 2budA1 ARG 431 HB2 -0.19 0.09 0.04 -0.04 1.90 1.81 2budA1 ARG 431 HB3 -0.08 0.02 0.02 -0.04 1.80 1.72 2budA1 ARG 431 HG2 -0.17 0.10 -0.02 -0.04 1.67 1.54 2budA1 ARG 431 HG3 -0.88 -0.15 0.02 -0.04 1.67 0.62 2budA1 ARG 431 HD2 -0.08 -0.18 0.09 -0.04 3.22 3.01 2budA1 ARG 431 HD3 -0.01 0.13 0.01 -0.04 3.22 3.30 2budA1 ILE 432 H -0.13 0.21 -0.12 -0.55 8.25 7.66 2budA1 ILE 432 HA -0.01 0.32 0.85 -0.75 4.18 4.59 2budA1 ILE 432 HB -0.22 -0.03 0.06 -0.04 1.89 1.66 2budA1 ILE 432 HG12 -0.09 0.02 -0.21 -0.04 1.49 1.17 2budA1 ILE 432 HG13 -0.10 -0.01 -0.14 -0.04 1.21 0.92 2budA1 ILE 432 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2budA1 ILE 432 HD13 -0.12 -0.02 -0.17 -0.04 0.88 0.53 2budA1 SER 433 H 0.08 0.63 0.28 -0.55 8.46 8.91 2budA1 SER 433 HA 0.02 0.04 0.58 -0.75 4.49 4.37 2budA1 SER 433 HB2 -0.01 0.03 -0.05 -0.04 3.95 3.88 2budA1 SER 433 HB3 -0.03 -0.18 0.07 -0.04 3.93 3.75 2budA1 ASP 434 H 0.00 0.19 0.14 -0.55 8.40 8.18 2budA1 ASP 434 HA -0.06 0.10 0.47 -0.75 4.63 4.39 2budA1 ASP 434 HB2 -0.11 0.03 0.08 -0.04 2.71 2.68 2budA1 ASP 434 HB3 -0.07 0.04 0.11 -0.04 2.70 2.74 2budA1 ASN 435 H -0.10 0.07 -0.25 -0.55 8.53 7.71 2budA1 ASN 435 HA -0.33 0.21 0.94 -0.75 4.76 4.83 2budA1 ASN 435 HB2 -0.11 0.07 -0.02 -0.04 2.88 2.78 2budA1 ASN 435 HB3 -0.11 -0.01 0.05 -0.04 2.79 2.68 2budA1 ASN 435 HD21 -0.13 0.04 0.05 -0.04 7.03 6.95 2budA1 ASN 435 HD22 -0.17 0.12 0.09 -0.04 7.74 7.74 2budA1 ALA 436 H -0.54 0.22 0.14 -0.55 8.40 7.67 2budA1 ALA 436 HA -0.25 0.17 0.46 -0.75 4.34 3.96 2budA1 ALA 436 HB3 -0.32 0.04 0.03 -0.04 1.41 1.11 2budA1 ASP 437 H -0.17 0.11 -0.04 -0.55 8.40 7.76 2budA1 ASP 437 HA -0.06 0.02 0.35 -0.75 4.63 4.18 2budA1 ASP 437 HB2 -0.08 -0.03 0.01 -0.04 2.71 2.57 2budA1 ASP 437 HB3 -0.05 0.11 -0.01 -0.04 2.70 2.71 2budA1 ASP 438 H -0.09 -0.01 -0.51 -0.55 8.40 7.25 2budA1 ASP 438 HA -0.03 0.10 0.37 -0.75 4.63 4.31 2budA1 ASP 438 HB2 -0.05 0.05 0.01 -0.04 2.71 2.69 2budA1 ASP 438 HB3 -0.02 0.09 -0.03 -0.04 2.70 2.70 2budA1 LEU 439 H -0.05 0.06 -0.28 -0.55 8.37 7.55 2budA1 LEU 439 HA -0.00 0.14 0.43 -0.75 4.35 4.17 2budA1 LEU 439 HB2 -0.01 -0.16 0.24 -0.04 1.64 1.67 2budA1 LEU 439 HB3 0.01 -0.01 0.03 -0.04 1.64 1.64 2budA1 LEU 439 HG -0.03 0.09 0.05 -0.04 1.64 1.72 2budA1 LEU 439 HD13 0.10 -0.02 -0.25 -0.04 0.93 0.73 2budA1 LEU 439 HD23 0.00 0.01 -0.15 -0.04 0.89 0.72 2budA1 GLY 440 H -0.02 0.06 0.09 -0.55 8.43 8.01 2budA1 GLY 440 HA2 -0.02 -0.06 0.35 -0.51 4.01 3.77 2budA1 GLY 440 HA3 -0.01 0.35 0.78 -0.51 4.01 4.62 2budA1 GLY 441 H -0.03 0.37 -0.10 -0.55 8.43 8.11 2budA1 GLY 441 HA2 -0.02 0.12 0.29 -0.51 4.01 3.88 2budA1 GLY 441 HA3 -0.04 -0.13 0.21 -0.51 4.01 3.54 2budA1 ILE 442 H -0.03 -0.04 -0.43 -0.55 8.25 7.20 2budA1 ILE 442 HA 0.01 -0.09 0.24 -0.75 4.18 3.59 2budA1 ILE 442 HB -0.01 0.38 0.22 -0.04 1.89 2.44 2budA1 ILE 442 HG12 -0.03 -0.15 -0.42 -0.04 1.49 0.85 2budA1 ILE 442 HG13 -0.01 0.03 -0.11 -0.04 1.21 1.09 2budA1 ILE 442 HG23 0.02 -0.00 0.01 -0.04 0.93 0.91 2budA1 ILE 442 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2budA1 THR 443 H -0.03 -0.07 0.01 -0.55 8.28 7.64 2budA1 THR 443 HA -0.07 -0.21 0.38 -0.75 4.39 3.74 2budA1 THR 443 HB -0.03 0.14 -0.02 -0.04 4.32 4.37 2budA1 THR 443 HG23 -0.06 -0.01 0.05 -0.04 1.22 1.17 2budA1 VAL 444 H -0.02 0.43 -0.12 -0.55 8.24 7.99 2budA1 VAL 444 HA -0.01 -0.01 0.63 -0.75 4.13 4.00 2budA1 VAL 444 HB -0.01 -0.04 -0.10 -0.04 2.12 1.93 2budA1 VAL 444 HG13 -0.01 0.08 -0.08 -0.04 0.97 0.93 2budA1 VAL 444 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 2budA1 LEU 445 H -0.00 0.08 0.05 -0.55 8.37 7.94 2budA1 LEU 445 HA -0.00 0.16 0.55 -0.75 4.35 4.30 2budA1 LEU 445 HB2 0.00 -0.07 0.09 -0.04 1.64 1.63 2budA1 LEU 445 HB3 0.00 0.11 -0.00 -0.04 1.64 1.71 2budA1 LEU 445 HG -0.00 -0.10 -0.02 -0.04 1.64 1.48 2budA1 LEU 445 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 2budA1 LEU 445 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2budA1 PRO 446 HA -0.00 -0.01 0.40 -0.51 4.44 4.32 2budA1 PRO 446 HB2 -0.00 0.07 -0.06 -0.04 2.28 2.25 2budA1 PRO 446 HB3 -0.01 0.01 0.05 -0.04 2.02 2.04 2budA1 PRO 446 HG2 0.00 -0.00 0.07 -0.04 2.03 2.05 2budA1 PRO 446 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 2budA1 PRO 446 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 2budA1 PRO 446 HD3 -0.00 0.27 0.27 -0.04 3.65 4.14 2budA1 ALA 447 H -0.00 0.05 0.12 -0.55 8.40 8.02 2budA1 ALA 447 HA 0.00 0.08 0.36 -0.75 4.34 4.03 2budA1 ALA 447 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 2budA1 PRO 448 HA 0.00 0.11 0.41 -0.51 4.44 4.45 2budA1 PRO 448 HB2 0.00 -0.03 0.01 -0.04 2.28 2.22 2budA1 PRO 448 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2budA1 PRO 448 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 2budA1 PRO 448 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 2budA1 PRO 448 HD2 0.00 0.02 0.18 -0.04 3.68 3.84 2budA1 PRO 448 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 2budA1 PRO 449 HA 0.00 0.03 0.42 -0.51 4.44 4.38 2budA1 PRO 449 HB2 0.00 -0.07 0.10 -0.04 2.28 2.28 2budA1 PRO 449 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2budA1 PRO 449 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 2budA1 PRO 449 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 2budA1 PRO 449 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 2budA1 PRO 449 HD3 0.00 0.23 0.25 -0.04 3.65 4.09 2budA1 LEU 450 H 0.00 0.14 0.10 -0.55 8.37 8.06 2budA1 LEU 450 HA 0.00 0.15 0.50 -0.75 4.35 4.24 2budA1 LEU 450 HB2 0.00 -0.03 0.12 -0.04 1.64 1.68 2budA1 LEU 450 HB3 0.00 0.01 0.16 -0.04 1.64 1.77 2budA1 LEU 450 HG 0.00 0.05 0.05 -0.04 1.64 1.70 2budA1 LEU 450 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2budA1 LEU 450 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 2budA1 ALA 451 H 0.00 0.44 -0.72 -0.55 8.40 7.57 2budA1 ALA 451 HA 0.00 0.03 0.26 -0.75 4.34 3.88 2budA1 ALA 451 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2budA1 PRO 452 HA -0.00 0.05 0.34 -0.51 4.44 4.32 2budA1 PRO 452 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 2budA1 PRO 452 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 2budA1 PRO 452 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 2budA1 PRO 452 HG3 -0.00 0.04 0.03 -0.04 2.03 2.05 2budA1 PRO 452 HD2 0.00 0.11 0.09 -0.04 3.68 3.84 2budA1 PRO 452 HD3 0.00 -0.06 -0.15 -0.04 3.65 3.40 2budA1 ASP 453 H -0.00 0.18 0.11 -0.55 8.40 8.15 2budA1 ASP 453 HA 0.00 -0.01 0.45 -0.75 4.63 4.32 2budA1 ASP 453 HB2 0.00 0.19 -0.16 -0.04 2.71 2.70 2budA1 ASP 453 HB3 0.00 0.01 -0.04 -0.04 2.70 2.63 2budA1 GLN 454 H 0.00 0.14 0.03 -0.55 8.47 8.09 2budA1 GLN 454 HA -0.00 0.13 0.31 -0.75 4.36 4.05 2budA1 GLN 454 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 2budA1 GLN 454 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2budA1 GLN 454 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.37 2budA1 GLN 454 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 2budA1 GLN 454 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 2budA1 GLN 454 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.64