============================================================================= 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 -6.918 -16.182 4.914 -99.200 -91.000 TYR 21 0.840 -4.444 0.667 6.733 -99.200 -91.000 PHE 22 1.000 3.226 4.733 7.786 -99.200 -91.000 HIS 31 0.900 6.135 9.017 -0.393 -99.200 -91.000 TYR 50 0.840 -5.912 -5.485 -0.398 -99.200 -91.000 TYR 51 0.840 -8.921 4.007 -4.777 -99.200 -91.000 HIS 53 0.900 -6.617 10.481 -0.891 -99.200 -91.000 TYR 54 0.840 0.131 6.573 -2.609 -99.200 -91.000 TRP 64 1.040 -7.216 0.372 -8.147 -99.200 -91.000 TRP6 64 1.020 -8.884 -0.690 -6.859 -99.200 -91.000 HIS 68 0.900 4.032 -6.008 -3.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2budA13 GLY 363 HA2 -0.07 -0.01 0.20 -0.51 4.01 3.63 2budA13 GLY 363 HA3 -0.16 -0.03 0.13 -0.51 4.01 3.44 2budA13 SER 364 H -0.31 0.18 -0.00 -0.55 8.46 7.78 2budA13 SER 364 HA -0.04 0.10 0.47 -0.75 4.49 4.27 2budA13 SER 364 HB2 0.03 -0.02 -0.00 -0.04 3.95 3.92 2budA13 SER 364 HB3 0.02 -0.05 0.17 -0.04 3.93 4.03 2budA13 HIS 365 H -0.23 0.23 0.00 -0.55 8.41 7.87 2budA13 HIS 365 HA 0.04 0.03 0.46 -0.75 4.63 4.41 2budA13 HIS 365 HB2 0.04 0.01 0.09 -0.04 3.26 3.36 2budA13 HIS 365 HB3 0.05 0.18 -0.05 -0.04 3.20 3.33 2budA13 HIS 365 HD2 0.03 0.05 -0.16 -0.04 6.97 6.85 2budA13 HIS 365 HE1 0.02 -0.10 -0.16 -0.04 7.75 7.47 2budA13 MET 366 H 0.14 0.10 0.10 -0.55 8.47 8.26 2budA13 MET 366 HA 0.07 -0.00 0.45 -0.75 4.52 4.28 2budA13 MET 366 HB2 0.08 0.02 0.15 -0.04 2.15 2.36 2budA13 MET 366 HB3 0.06 0.02 0.01 -0.04 2.03 2.08 2budA13 MET 366 HG2 0.05 0.04 0.03 -0.04 2.63 2.71 2budA13 MET 366 HG3 0.05 0.04 0.01 -0.04 2.56 2.61 2budA13 MET 366 HE3 0.05 0.04 -0.23 -0.04 2.10 1.92 2budA13 ASP 367 H 0.07 0.07 0.15 -0.55 8.40 8.15 2budA13 ASP 367 HA 0.07 0.05 0.40 -0.75 4.63 4.40 2budA13 ASP 367 HB2 0.06 0.22 -0.14 -0.04 2.71 2.81 2budA13 ASP 367 HB3 0.05 -0.02 -0.05 -0.04 2.70 2.64 2budA13 PRO 368 HA 0.36 0.12 0.37 -0.51 4.44 4.79 2budA13 PRO 368 HB2 0.08 0.03 0.22 -0.04 2.28 2.58 2budA13 PRO 368 HB3 0.11 0.04 0.10 -0.04 2.02 2.24 2budA13 PRO 368 HG2 0.05 0.04 -0.00 -0.04 2.03 2.08 2budA13 PRO 368 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 2budA13 PRO 368 HD2 0.05 0.10 0.11 -0.04 3.68 3.90 2budA13 PRO 368 HD3 0.06 0.10 0.16 -0.04 3.65 3.92 2budA13 LEU 369 H 0.04 0.44 -0.85 -0.55 8.37 7.46 2budA13 LEU 369 HA -0.00 0.13 0.58 -0.75 4.35 4.30 2budA13 LEU 369 HB2 0.01 -0.00 0.15 -0.04 1.64 1.76 2budA13 LEU 369 HB3 0.02 0.08 -0.14 -0.04 1.64 1.56 2budA13 LEU 369 HG 0.03 -0.12 -0.28 -0.04 1.64 1.24 2budA13 LEU 369 HD13 0.02 0.03 -0.24 -0.04 0.93 0.70 2budA13 LEU 369 HD23 0.02 0.00 -0.06 -0.04 0.89 0.80 2budA13 MET 370 H -0.07 0.19 -0.05 -0.55 8.47 7.99 2budA13 MET 370 HA -0.04 0.06 0.39 -0.75 4.52 4.17 2budA13 MET 370 HB2 -0.00 0.17 -0.02 -0.04 2.15 2.25 2budA13 MET 370 HB3 0.01 0.05 0.00 -0.04 2.03 2.05 2budA13 MET 370 HG2 0.01 -0.03 0.01 -0.04 2.63 2.58 2budA13 MET 370 HG3 -0.01 -0.03 0.00 -0.04 2.56 2.48 2budA13 MET 370 HE3 -0.01 -0.02 -0.08 -0.04 2.10 1.95 2budA13 GLN 371 H -0.15 0.08 0.02 -0.55 8.47 7.87 2budA13 GLN 371 HA -0.41 0.02 0.41 -0.75 4.36 3.62 2budA13 GLN 371 HB2 -0.11 -0.02 0.06 -0.04 2.15 2.04 2budA13 GLN 371 HB3 -0.15 0.08 -0.01 -0.04 2.02 1.90 2budA13 GLN 371 HG2 -0.66 0.03 -0.02 -0.04 2.40 1.71 2budA13 GLN 371 HG3 -0.23 -0.07 0.01 -0.04 2.39 2.06 2budA13 GLN 371 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.82 2budA13 GLN 371 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 2budA13 LYS 372 H 0.00 0.05 0.20 -0.55 8.42 8.12 2budA13 LYS 372 HA -0.02 0.06 0.37 -0.75 4.32 3.98 2budA13 LYS 372 HB2 0.16 0.02 0.09 -0.04 1.87 2.10 2budA13 LYS 372 HB3 0.12 -0.01 0.06 -0.04 1.79 1.92 2budA13 LYS 372 HG2 0.06 0.03 0.08 -0.04 1.46 1.59 2budA13 LYS 372 HG3 0.10 0.01 0.18 -0.04 1.46 1.72 2budA13 LYS 372 HD2 0.24 -0.02 0.00 -0.04 1.69 1.87 2budA13 LYS 372 HD3 0.13 -0.05 0.05 -0.04 1.68 1.77 2budA13 LYS 372 HE2 0.18 -0.09 0.19 -0.04 2.99 3.22 2budA13 LYS 372 HE3 0.19 0.06 0.06 -0.04 2.99 3.26 2budA13 ILE 373 H -0.14 0.08 0.11 -0.55 8.25 7.75 2budA13 ILE 373 HA 0.00 0.01 0.34 -0.75 4.18 3.77 2budA13 ILE 373 HB -0.33 -0.05 0.03 -0.04 1.89 1.50 2budA13 ILE 373 HG12 -0.19 -0.03 0.09 -0.04 1.49 1.31 2budA13 ILE 373 HG13 -0.16 0.10 -0.09 -0.04 1.21 1.02 2budA13 ILE 373 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.58 2budA13 ILE 373 HD13 0.02 0.01 0.02 -0.04 0.88 0.88 2budA13 ASP 374 H 0.06 0.12 0.16 -0.55 8.40 8.19 2budA13 ASP 374 HA 0.10 0.16 0.84 -0.75 4.63 4.98 2budA13 ASP 374 HB2 0.06 -0.01 0.10 -0.04 2.71 2.82 2budA13 ASP 374 HB3 0.06 -0.10 0.00 -0.04 2.70 2.63 2budA13 ILE 375 H 0.06 0.19 0.11 -0.55 8.25 8.05 2budA13 ILE 375 HA 0.00 0.21 0.52 -0.75 4.18 4.16 2budA13 ILE 375 HB 0.02 -0.06 0.03 -0.04 1.89 1.85 2budA13 ILE 375 HG12 -0.05 0.03 -0.22 -0.04 1.49 1.21 2budA13 ILE 375 HG13 0.06 -0.02 -0.13 -0.04 1.21 1.07 2budA13 ILE 375 HG23 0.00 0.08 -0.13 -0.04 0.93 0.84 2budA13 ILE 375 HD13 -0.00 0.01 -0.43 -0.04 0.88 0.42 2budA13 SER 376 H 0.04 0.08 0.00 -0.55 8.46 8.03 2budA13 SER 376 HA 0.03 0.08 0.26 -0.75 4.49 4.11 2budA13 SER 376 HB2 0.03 0.00 0.09 -0.04 3.95 4.03 2budA13 SER 376 HB3 0.04 -0.01 -0.03 -0.04 3.93 3.88 2budA13 GLU 377 H 0.07 -0.03 -1.11 -0.55 8.60 6.98 2budA13 GLU 377 HA 0.05 -0.00 0.30 -0.75 4.29 3.88 2budA13 GLU 377 HB2 0.14 0.13 0.03 -0.04 2.09 2.35 2budA13 GLU 377 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.97 2budA13 GLU 377 HG2 0.07 -0.18 -0.19 -0.04 2.34 2.00 2budA13 GLU 377 HG3 0.09 0.01 0.04 -0.04 2.34 2.44 2budA13 ASN 378 H 0.12 0.48 -0.17 -0.55 8.53 8.41 2budA13 ASN 378 HA 0.05 0.09 0.51 -0.75 4.76 4.66 2budA13 ASN 378 HB2 0.07 -0.01 -0.06 -0.04 2.88 2.84 2budA13 ASN 378 HB3 0.03 -0.27 0.05 -0.04 2.79 2.56 2budA13 ASN 378 HD21 0.00 -0.02 0.00 -0.04 7.03 6.97 2budA13 ASN 378 HD22 -0.01 -0.07 -0.11 -0.04 7.74 7.51 2budA13 PRO 379 HA 0.06 0.20 0.49 -0.51 4.44 4.68 2budA13 PRO 379 HB2 0.03 -0.01 -0.00 -0.04 2.28 2.25 2budA13 PRO 379 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 2budA13 PRO 379 HG2 0.02 0.01 0.07 -0.04 2.03 2.10 2budA13 PRO 379 HG3 0.03 0.08 0.02 -0.04 2.03 2.12 2budA13 PRO 379 HD2 0.03 -0.03 0.21 -0.04 3.68 3.86 2budA13 PRO 379 HD3 0.04 0.27 0.10 -0.04 3.65 4.02 2budA13 ASP 380 H 0.03 0.08 -0.01 -0.55 8.40 7.96 2budA13 ASP 380 HA 0.03 0.13 0.53 -0.75 4.63 4.56 2budA13 ASP 380 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 2budA13 ASP 380 HB3 0.00 -0.00 0.00 -0.04 2.70 2.66 2budA13 LYS 381 H 0.03 -0.05 -0.26 -0.55 8.42 7.58 2budA13 LYS 381 HA -0.07 -0.06 0.32 -0.75 4.32 3.75 2budA13 LYS 381 HB2 -0.06 -0.05 0.06 -0.04 1.87 1.78 2budA13 LYS 381 HB3 -0.04 0.15 0.01 -0.04 1.79 1.87 2budA13 LYS 381 HG2 -0.57 0.11 -0.38 -0.04 1.46 0.57 2budA13 LYS 381 HG3 -0.20 -0.05 0.00 -0.04 1.46 1.18 2budA13 LYS 381 HD2 -0.12 -0.02 -0.04 -0.04 1.69 1.47 2budA13 LYS 381 HD3 -0.31 0.02 -0.07 -0.04 1.68 1.27 2budA13 LYS 381 HE2 -0.46 0.03 -0.04 -0.04 2.99 2.47 2budA13 LYS 381 HE3 -0.17 -0.00 -0.00 -0.04 2.99 2.78 2budA13 ILE 382 H -0.13 0.03 0.18 -0.55 8.25 7.78 2budA13 ILE 382 HA -0.06 0.08 0.51 -0.75 4.18 3.96 2budA13 ILE 382 HB -0.27 -0.02 0.08 -0.04 1.89 1.64 2budA13 ILE 382 HG12 -0.10 -0.04 0.13 -0.04 1.49 1.45 2budA13 ILE 382 HG13 -0.11 -0.03 0.04 -0.04 1.21 1.07 2budA13 ILE 382 HG23 -0.28 -0.03 -0.03 -0.04 0.93 0.55 2budA13 ILE 382 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.81 2budA13 TYR 383 H 0.05 0.30 0.11 -0.55 8.29 8.19 2budA13 TYR 383 HA -0.07 0.15 0.84 -0.75 4.56 4.72 2budA13 TYR 383 HB2 -0.12 0.24 0.15 -0.04 3.06 3.29 2budA13 TYR 383 HB3 -0.05 -0.08 -0.09 -0.04 2.98 2.72 2budA13 TYR 383 HD2 -0.04 -0.05 -0.04 -0.04 7.15 6.98 2budA13 TYR 383 HE2 -0.01 0.11 -0.01 -0.04 6.85 6.90 2budA13 PHE 384 H 0.32 0.38 0.11 -0.55 8.34 8.59 2budA13 PHE 384 HA -0.05 0.06 0.55 -0.75 4.62 4.43 2budA13 PHE 384 HB2 -0.02 0.14 -0.07 -0.04 3.15 3.16 2budA13 PHE 384 HB3 -0.03 -0.04 -0.15 -0.04 3.06 2.79 2budA13 PHE 384 HD2 -0.04 0.06 -0.10 -0.04 7.28 7.16 2budA13 PHE 384 HE2 -0.05 0.04 -0.00 -0.04 7.38 7.33 2budA13 PHE 384 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 2budA13 ILE 385 H -0.00 0.59 0.17 -0.55 8.25 8.46 2budA13 ILE 385 HA 0.01 0.53 0.86 -0.75 4.18 4.83 2budA13 ILE 385 HB -0.27 0.05 -0.02 -0.04 1.89 1.60 2budA13 ILE 385 HG12 -0.37 -0.07 -0.27 -0.04 1.49 0.74 2budA13 ILE 385 HG13 -0.14 0.00 -0.42 -0.04 1.21 0.62 2budA13 ILE 385 HG23 0.04 -0.03 -0.26 -0.04 0.93 0.64 2budA13 ILE 385 HD13 -0.34 -0.02 -0.35 -0.04 0.88 0.14 2budA13 ARG 386 H 0.06 0.40 0.14 -0.55 8.46 8.51 2budA13 ARG 386 HA 0.05 0.06 0.56 -0.75 4.34 4.25 2budA13 ARG 386 HB2 0.04 0.00 -0.04 -0.04 1.90 1.87 2budA13 ARG 386 HB3 0.08 -0.01 0.07 -0.04 1.80 1.90 2budA13 ARG 386 HG2 0.04 0.12 -0.33 -0.04 1.67 1.46 2budA13 ARG 386 HG3 0.01 -0.07 -0.32 -0.04 1.67 1.25 2budA13 ARG 386 HD2 0.01 -0.05 -0.19 -0.04 3.22 2.95 2budA13 ARG 386 HD3 0.03 -0.04 -0.11 -0.04 3.22 3.05 2budA13 ARG 387 H 0.09 0.38 0.02 -0.55 8.46 8.40 2budA13 ARG 387 HA 0.14 0.12 0.48 -0.75 4.34 4.33 2budA13 ARG 387 HB2 0.13 -0.14 0.12 -0.04 1.90 1.97 2budA13 ARG 387 HB3 0.11 -0.09 0.11 -0.04 1.80 1.89 2budA13 ARG 387 HG2 0.24 0.00 -0.04 -0.04 1.67 1.83 2budA13 ARG 387 HG3 0.33 0.27 0.06 -0.04 1.67 2.29 2budA13 ARG 387 HD2 0.19 0.02 -0.02 -0.04 3.22 3.37 2budA13 ARG 387 HD3 0.30 -0.01 0.01 -0.04 3.22 3.48 2budA13 GLU 388 H 0.08 0.16 0.15 -0.55 8.60 8.44 2budA13 GLU 388 HA 0.06 0.16 0.35 -0.75 4.29 4.10 2budA13 GLU 388 HB2 0.05 -0.06 0.13 -0.04 2.09 2.16 2budA13 GLU 388 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 2budA13 GLU 388 HG2 0.08 -0.04 0.12 -0.04 2.34 2.47 2budA13 GLU 388 HG3 0.06 0.02 0.06 -0.04 2.34 2.44 2budA13 ASP 389 H 0.05 0.02 -0.17 -0.55 8.40 7.75 2budA13 ASP 389 HA 0.03 0.08 0.32 -0.75 4.63 4.31 2budA13 ASP 389 HB2 0.04 0.06 -0.02 -0.04 2.71 2.74 2budA13 ASP 389 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 2budA13 GLY 390 H 0.05 0.03 -0.82 -0.55 8.43 7.15 2budA13 GLY 390 HA2 0.01 0.20 0.75 -0.51 4.01 4.46 2budA13 GLY 390 HA3 0.02 0.13 0.13 -0.51 4.01 3.78 2budA13 THR 391 H 0.04 -0.03 -0.04 -0.55 8.28 7.71 2budA13 THR 391 HA -0.08 0.29 0.84 -0.75 4.39 4.68 2budA13 THR 391 HB -0.12 0.06 -0.13 -0.04 4.32 4.09 2budA13 THR 391 HG23 0.05 0.03 -0.24 -0.04 1.22 1.02 2budA13 VAL 392 H -0.15 0.33 -0.10 -0.55 8.24 7.77 2budA13 VAL 392 HA -0.03 0.21 0.44 -0.75 4.13 3.99 2budA13 VAL 392 HB -0.06 -0.05 -0.08 -0.04 2.12 1.89 2budA13 VAL 392 HG13 0.11 -0.02 -0.22 -0.04 0.97 0.80 2budA13 VAL 392 HG23 -0.04 0.06 -0.23 -0.04 0.95 0.70 2budA13 HIS 393 H 0.08 0.66 0.33 -0.55 8.41 8.94 2budA13 HIS 393 HA 0.09 0.04 0.77 -0.75 4.63 4.78 2budA13 HIS 393 HB2 0.28 0.02 0.06 -0.04 3.26 3.58 2budA13 HIS 393 HB3 0.18 0.02 0.04 -0.04 3.20 3.39 2budA13 HIS 393 HD2 0.11 -0.00 -0.09 -0.04 6.97 6.94 2budA13 HIS 393 HE1 0.04 -0.07 -0.03 -0.04 7.75 7.64 2budA13 ARG 394 H 0.05 0.10 0.13 -0.55 8.46 8.19 2budA13 ARG 394 HA -0.39 0.13 0.34 -0.75 4.34 3.66 2budA13 ARG 394 HB2 -0.11 0.08 0.13 -0.04 1.90 1.95 2budA13 ARG 394 HB3 -0.25 -0.04 0.06 -0.04 1.80 1.53 2budA13 ARG 394 HG2 -0.84 0.04 -0.08 -0.04 1.67 0.75 2budA13 ARG 394 HG3 -0.18 -0.04 0.04 -0.04 1.67 1.45 2budA13 ARG 394 HD2 -0.08 0.03 0.01 -0.04 3.22 3.13 2budA13 ARG 394 HD3 -0.19 -0.01 -0.01 -0.04 3.22 2.96 2budA13 GLY 395 H -0.26 0.38 0.28 -0.55 8.43 8.28 2budA13 GLY 395 HA2 -0.47 0.05 0.16 -0.51 4.01 3.24 2budA13 GLY 395 HA3 -0.25 0.06 0.51 -0.51 4.01 3.82 2budA13 GLN 396 H -0.08 0.55 0.30 -0.55 8.47 8.69 2budA13 GLN 396 HA 0.10 0.16 0.87 -0.75 4.36 4.72 2budA13 GLN 396 HB2 0.04 -0.12 0.17 -0.04 2.15 2.19 2budA13 GLN 396 HB3 0.04 0.28 0.05 -0.04 2.02 2.35 2budA13 GLN 396 HG2 0.05 0.18 -0.15 -0.04 2.40 2.44 2budA13 GLN 396 HG3 0.00 -0.18 0.06 -0.04 2.39 2.23 2budA13 GLN 396 HE21 0.03 -0.13 0.03 -0.04 6.97 6.87 2budA13 GLN 396 HE22 0.03 -0.06 0.03 -0.04 7.69 7.66 2budA13 VAL 397 H -0.19 0.23 0.21 -0.55 8.24 7.94 2budA13 VAL 397 HA -0.16 0.32 0.77 -0.75 4.13 4.30 2budA13 VAL 397 HB -0.31 -0.01 0.04 -0.04 2.12 1.80 2budA13 VAL 397 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.94 2budA13 VAL 397 HG23 -0.52 0.00 -0.04 -0.04 0.95 0.35 2budA13 LEU 398 H -0.05 0.14 0.13 -0.55 8.37 8.05 2budA13 LEU 398 HA 0.00 0.24 0.95 -0.75 4.35 4.79 2budA13 LEU 398 HB2 0.22 -0.09 0.05 -0.04 1.64 1.77 2budA13 LEU 398 HB3 0.04 -0.00 -0.01 -0.04 1.64 1.63 2budA13 LEU 398 HG -0.00 0.04 -0.35 -0.04 1.64 1.28 2budA13 LEU 398 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 2budA13 LEU 398 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 2budA13 GLN 399 H 0.01 0.00 0.23 -0.55 8.47 8.16 2budA13 GLN 399 HA 0.01 0.28 0.93 -0.75 4.36 4.82 2budA13 GLN 399 HB2 -0.16 -0.05 0.06 -0.04 2.15 1.95 2budA13 GLN 399 HB3 0.21 -0.01 0.15 -0.04 2.02 2.32 2budA13 GLN 399 HG2 -0.04 -0.07 -0.33 -0.04 2.40 1.92 2budA13 GLN 399 HG3 -0.03 0.01 -0.04 -0.04 2.39 2.29 2budA13 GLN 399 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 2budA13 GLN 399 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 2budA13 SER 400 H 0.12 0.27 0.22 -0.55 8.46 8.53 2budA13 SER 400 HA 0.21 0.10 0.84 -0.75 4.49 4.88 2budA13 SER 400 HB2 -0.95 0.06 0.12 -0.04 3.95 3.13 2budA13 SER 400 HB3 -0.76 0.07 -0.05 -0.04 3.93 3.15 2budA13 ARG 401 H 0.08 0.70 0.38 -0.55 8.46 9.07 2budA13 ARG 401 HA -0.08 0.16 0.79 -0.75 4.34 4.45 2budA13 ARG 401 HB2 -0.22 -0.02 0.04 -0.04 1.90 1.66 2budA13 ARG 401 HB3 -0.18 0.10 -0.07 -0.04 1.80 1.61 2budA13 ARG 401 HG2 -1.05 0.04 -0.07 -0.04 1.67 0.55 2budA13 ARG 401 HG3 -0.63 -0.04 -0.00 -0.04 1.67 0.96 2budA13 ARG 401 HD2 -0.66 0.03 -0.02 -0.04 3.22 2.53 2budA13 ARG 401 HD3 -0.24 -0.02 -0.07 -0.04 3.22 2.85 2budA13 THR 402 H -0.06 0.26 0.08 -0.55 8.28 8.01 2budA13 THR 402 HA -0.01 0.33 0.65 -0.75 4.39 4.60 2budA13 THR 402 HB -0.01 0.09 0.10 -0.04 4.32 4.46 2budA13 THR 402 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 2budA13 THR 403 H -0.12 0.10 -0.50 -0.55 8.28 7.21 2budA13 THR 403 HA -0.13 0.06 0.27 -0.75 4.39 3.83 2budA13 THR 403 HB -0.04 -0.05 0.06 -0.04 4.32 4.25 2budA13 THR 403 HG23 -0.06 0.02 0.14 -0.04 1.22 1.27 2budA13 GLU 404 H -0.06 0.12 0.16 -0.55 8.60 8.27 2budA13 GLU 404 HA -0.05 0.11 0.39 -0.75 4.29 4.00 2budA13 GLU 404 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.08 2budA13 GLU 404 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 2budA13 GLU 404 HG2 -0.05 0.04 0.03 -0.04 2.34 2.32 2budA13 GLU 404 HG3 -0.06 -0.07 0.09 -0.04 2.34 2.26 2budA13 ASN 405 H -0.03 -0.04 -0.09 -0.55 8.53 7.82 2budA13 ASN 405 HA -0.01 0.08 0.34 -0.75 4.76 4.41 2budA13 ASN 405 HB2 -0.01 -0.05 0.12 -0.04 2.88 2.90 2budA13 ASN 405 HB3 -0.01 -0.00 -0.07 -0.04 2.79 2.67 2budA13 ASN 405 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 2budA13 ASN 405 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 2budA13 ALA 406 H -0.02 0.44 -0.10 -0.55 8.40 8.17 2budA13 ALA 406 HA -0.01 -0.06 0.31 -0.75 4.34 3.83 2budA13 ALA 406 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 2budA13 ALA 407 H 0.01 -0.28 0.02 -0.55 8.40 7.60 2budA13 ALA 407 HA 0.01 0.13 0.46 -0.75 4.34 4.19 2budA13 ALA 407 HB3 0.00 0.05 -0.12 -0.04 1.41 1.31 2budA13 ALA 408 H 0.02 -0.25 0.13 -0.55 8.40 7.75 2budA13 ALA 408 HA 0.04 0.12 0.51 -0.75 4.34 4.25 2budA13 ALA 408 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 2budA13 PRO 409 HA 0.03 0.18 0.39 -0.51 4.44 4.53 2budA13 PRO 409 HB2 -0.02 -0.03 -0.10 -0.04 2.28 2.10 2budA13 PRO 409 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 2budA13 PRO 409 HG2 -0.01 -0.06 0.07 -0.04 2.03 1.99 2budA13 PRO 409 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 2budA13 PRO 409 HD2 0.00 -0.07 0.18 -0.04 3.68 3.75 2budA13 PRO 409 HD3 0.01 0.23 0.14 -0.04 3.65 3.98 2budA13 ASP 410 H 0.06 0.70 -0.32 -0.55 8.40 8.29 2budA13 ASP 410 HA 0.05 -0.04 0.44 -0.75 4.63 4.33 2budA13 ASP 410 HB2 0.24 0.00 -0.06 -0.04 2.71 2.85 2budA13 ASP 410 HB3 0.10 -0.05 -0.03 -0.04 2.70 2.68 2budA13 GLU 411 H 0.09 0.22 0.22 -0.55 8.60 8.58 2budA13 GLU 411 HA 0.27 0.34 0.90 -0.75 4.29 5.04 2budA13 GLU 411 HB2 0.07 -0.00 0.14 -0.04 2.09 2.26 2budA13 GLU 411 HB3 0.37 -0.11 0.01 -0.04 1.99 2.22 2budA13 GLU 411 HG2 0.11 0.04 -0.16 -0.04 2.34 2.29 2budA13 GLU 411 HG3 0.04 0.12 -0.64 -0.04 2.34 1.82 2budA13 TYR 412 H 0.41 0.43 0.37 -0.55 8.29 8.96 2budA13 TYR 412 HA 0.24 0.18 1.26 -0.75 4.56 5.48 2budA13 TYR 412 HB2 -0.00 -0.12 0.17 -0.04 3.06 3.07 2budA13 TYR 412 HB3 -0.05 0.16 0.07 -0.04 2.98 3.12 2budA13 TYR 412 HD2 0.00 -0.09 -0.29 -0.04 7.15 6.74 2budA13 TYR 412 HE2 0.02 0.13 -0.09 -0.04 6.85 6.87 2budA13 TYR 413 H -0.10 0.47 0.17 -0.55 8.29 8.28 2budA13 TYR 413 HA -1.02 0.29 0.63 -0.75 4.56 3.71 2budA13 TYR 413 HB2 -1.84 -0.02 0.08 -0.04 3.06 1.24 2budA13 TYR 413 HB3 -0.53 -0.46 0.23 -0.04 2.98 2.18 2budA13 TYR 413 HD2 -1.09 -0.03 -0.03 -0.04 7.15 5.96 2budA13 TYR 413 HE2 -0.19 0.02 -0.09 -0.04 6.85 6.55 2budA13 VAL 414 H -0.99 0.42 0.32 -0.55 8.24 7.44 2budA13 VAL 414 HA -0.33 0.36 0.62 -0.75 4.13 4.02 2budA13 VAL 414 HB -0.21 0.11 -0.36 -0.04 2.12 1.62 2budA13 VAL 414 HG13 -0.13 -0.01 -0.14 -0.04 0.97 0.65 2budA13 VAL 414 HG23 -0.38 0.01 -0.44 -0.04 0.95 0.10 2budA13 HIS 415 H -0.16 0.72 0.20 -0.55 8.41 8.62 2budA13 HIS 415 HA -0.13 0.14 0.88 -0.75 4.63 4.78 2budA13 HIS 415 HB2 -0.17 0.02 0.02 -0.04 3.26 3.09 2budA13 HIS 415 HB3 -0.11 -0.01 0.21 -0.04 3.20 3.24 2budA13 HIS 415 HD2 -0.03 -0.03 -0.08 -0.04 6.97 6.78 2budA13 HIS 415 HE1 -0.01 -0.02 -0.13 -0.04 7.75 7.55 2budA13 TYR 416 H 0.23 0.21 0.02 -0.55 8.29 8.19 2budA13 TYR 416 HA -0.18 0.28 0.68 -0.75 4.56 4.58 2budA13 TYR 416 HB2 -0.20 -0.07 0.09 -0.04 3.06 2.84 2budA13 TYR 416 HB3 -0.15 0.04 0.02 -0.04 2.98 2.85 2budA13 TYR 416 HD2 -0.09 -0.06 -0.06 -0.04 7.15 6.90 2budA13 TYR 416 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.68 2budA13 VAL 417 H -0.18 0.10 0.01 -0.55 8.24 7.62 2budA13 VAL 417 HA -0.16 0.01 0.32 -0.75 4.13 3.54 2budA13 VAL 417 HB -0.12 -0.06 0.05 -0.04 2.12 1.95 2budA13 VAL 417 HG13 -0.04 0.00 -0.05 -0.04 0.97 0.83 2budA13 VAL 417 HG23 -0.08 0.02 0.07 -0.04 0.95 0.91 2budA13 GLY 418 H -0.07 0.12 0.14 -0.55 8.43 8.08 2budA13 GLY 418 HA2 -0.03 0.08 0.54 -0.51 4.01 4.08 2budA13 GLY 418 HA3 -0.02 -0.02 0.41 -0.51 4.01 3.86 2budA13 LEU 419 H -0.09 0.31 -0.95 -0.55 8.37 7.09 2budA13 LEU 419 HA -0.07 0.02 0.38 -0.75 4.35 3.93 2budA13 LEU 419 HB2 -0.07 0.13 0.01 -0.04 1.64 1.66 2budA13 LEU 419 HB3 -0.14 -0.22 0.17 -0.04 1.64 1.42 2budA13 LEU 419 HG 0.02 0.11 -0.16 -0.04 1.64 1.56 2budA13 LEU 419 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.76 2budA13 LEU 419 HD23 -0.08 -0.03 -0.07 -0.04 0.89 0.66 2budA13 ASN 420 H -0.10 0.07 0.14 -0.55 8.53 8.10 2budA13 ASN 420 HA -0.03 0.13 0.54 -0.75 4.76 4.65 2budA13 ASN 420 HB2 -0.09 -0.03 0.13 -0.04 2.88 2.85 2budA13 ASN 420 HB3 -0.04 -0.08 0.11 -0.04 2.79 2.74 2budA13 ASN 420 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.98 2budA13 ASN 420 HD22 -0.03 0.05 0.03 -0.04 7.74 7.75 2budA13 ARG 421 H 0.02 0.17 0.19 -0.55 8.46 8.28 2budA13 ARG 421 HA 0.13 0.13 0.42 -0.75 4.34 4.27 2budA13 ARG 421 HB2 0.04 -0.04 0.12 -0.04 1.90 1.98 2budA13 ARG 421 HB3 0.07 0.05 0.04 -0.04 1.80 1.91 2budA13 ARG 421 HG2 0.17 0.05 0.02 -0.04 1.67 1.87 2budA13 ARG 421 HG3 0.07 -0.00 0.11 -0.04 1.67 1.80 2budA13 ARG 421 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 2budA13 ARG 421 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 2budA13 ARG 422 H -0.00 0.03 -0.07 -0.55 8.46 7.86 2budA13 ARG 422 HA 0.02 0.12 0.37 -0.75 4.34 4.09 2budA13 ARG 422 HB2 -0.01 0.07 0.02 -0.04 1.90 1.94 2budA13 ARG 422 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.84 2budA13 ARG 422 HG2 -0.03 -0.13 0.03 -0.04 1.67 1.50 2budA13 ARG 422 HG3 -0.05 0.07 -0.12 -0.04 1.67 1.52 2budA13 ARG 422 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 2budA13 ARG 422 HD3 -0.02 0.05 -0.04 -0.04 3.22 3.17 2budA13 LEU 423 H -0.08 -0.01 -0.50 -0.55 8.37 7.22 2budA13 LEU 423 HA -0.16 0.01 0.32 -0.75 4.35 3.76 2budA13 LEU 423 HB2 -0.31 0.21 0.05 -0.04 1.64 1.55 2budA13 LEU 423 HB3 -0.57 -0.02 0.02 -0.04 1.64 1.02 2budA13 LEU 423 HG -0.14 -0.14 0.05 -0.04 1.64 1.37 2budA13 LEU 423 HD13 -0.23 -0.01 0.07 -0.04 0.93 0.72 2budA13 LEU 423 HD23 -0.15 0.01 0.00 -0.04 0.89 0.71 2budA13 ASP 424 H -0.06 0.20 -0.40 -0.55 8.40 7.59 2budA13 ASP 424 HA 0.02 0.01 0.48 -0.75 4.63 4.39 2budA13 ASP 424 HB2 0.05 0.09 0.12 -0.04 2.71 2.93 2budA13 ASP 424 HB3 -0.17 -0.02 0.11 -0.04 2.70 2.58 2budA13 GLY 425 H -0.11 0.26 0.27 -0.55 8.43 8.31 2budA13 GLY 425 HA2 0.14 0.07 0.43 -0.51 4.01 4.14 2budA13 GLY 425 HA3 0.17 0.05 0.44 -0.51 4.01 4.16 2budA13 TRP 426 H 0.37 0.23 0.16 -0.55 7.97 8.19 2budA13 TRP 426 HA 0.14 0.26 0.88 -0.75 4.62 5.14 2budA13 TRP 426 HB2 0.08 0.01 0.03 -0.04 3.23 3.32 2budA13 TRP 426 HB3 0.09 -0.02 -0.08 -0.04 3.23 3.18 2budA13 TRP 426 HD1 0.13 0.01 -0.11 -0.04 7.22 7.21 2budA13 TRP 426 HE1 0.03 0.04 -0.09 -0.04 10.20 10.13 2budA13 TRP 426 HE3 0.07 -0.03 -0.42 -0.04 7.59 7.17 2budA13 TRP 426 HZ2 -0.23 0.03 -0.07 -0.04 7.44 7.14 2budA13 TRP 426 HZ3 -0.05 -0.09 -0.29 -0.04 7.13 6.66 2budA13 TRP 426 HH2 -0.12 0.01 -0.10 -0.04 7.19 6.94 2budA13 VAL 427 H 0.23 0.52 0.27 -0.55 8.24 8.71 2budA13 VAL 427 HA 0.11 0.23 0.90 -0.75 4.13 4.62 2budA13 VAL 427 HB -0.00 -0.06 0.04 -0.04 2.12 2.06 2budA13 VAL 427 HG13 0.05 0.05 -0.19 -0.04 0.97 0.84 2budA13 VAL 427 HG23 0.03 -0.03 0.04 -0.04 0.95 0.94 2budA13 GLY 428 H -0.08 0.21 0.11 -0.55 8.43 8.13 2budA13 GLY 428 HA2 -0.21 0.06 0.44 -0.51 4.01 3.78 2budA13 GLY 428 HA3 -0.00 0.35 0.64 -0.51 4.01 4.48 2budA13 ARG 429 H -0.02 0.25 -0.77 -0.55 8.46 7.36 2budA13 ARG 429 HA -0.34 0.04 0.32 -0.75 4.34 3.60 2budA13 ARG 429 HB2 0.01 -0.03 -0.15 -0.04 1.90 1.69 2budA13 ARG 429 HB3 -0.06 0.26 0.09 -0.04 1.80 2.05 2budA13 ARG 429 HG2 -0.04 0.01 -0.00 -0.04 1.67 1.60 2budA13 ARG 429 HG3 -0.09 0.08 -0.20 -0.04 1.67 1.43 2budA13 ARG 429 HD2 -0.59 0.00 0.00 -0.04 3.22 2.60 2budA13 ARG 429 HD3 -0.59 0.00 -0.01 -0.04 3.22 2.58 2budA13 HIS 430 H -0.20 0.62 0.33 -0.55 8.41 8.61 2budA13 HIS 430 HA -0.03 0.08 0.31 -0.75 4.63 4.23 2budA13 HIS 430 HB2 -0.00 0.05 0.08 -0.04 3.26 3.35 2budA13 HIS 430 HB3 -0.00 0.00 0.16 -0.04 3.20 3.32 2budA13 HIS 430 HD2 0.02 0.01 0.11 -0.04 6.97 7.07 2budA13 HIS 430 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.67 2budA13 ARG 431 H -0.23 -0.16 -1.15 -0.55 8.46 6.37 2budA13 ARG 431 HA 0.15 0.15 0.51 -0.75 4.34 4.40 2budA13 ARG 431 HB2 -0.03 -0.12 -0.06 -0.04 1.90 1.65 2budA13 ARG 431 HB3 0.06 -0.03 -0.01 -0.04 1.80 1.78 2budA13 ARG 431 HG2 0.21 0.20 -0.03 -0.04 1.67 2.01 2budA13 ARG 431 HG3 -0.19 -0.11 -0.11 -0.04 1.67 1.21 2budA13 ARG 431 HD2 0.03 -0.25 0.07 -0.04 3.22 3.04 2budA13 ARG 431 HD3 0.11 0.14 -0.02 -0.04 3.22 3.41 2budA13 ILE 432 H -0.09 0.32 -0.03 -0.55 8.25 7.90 2budA13 ILE 432 HA -0.00 0.29 0.67 -0.75 4.18 4.38 2budA13 ILE 432 HB -0.20 -0.01 0.09 -0.04 1.89 1.73 2budA13 ILE 432 HG12 -0.12 0.07 -0.21 -0.04 1.49 1.19 2budA13 ILE 432 HG13 -0.08 -0.17 -0.11 -0.04 1.21 0.80 2budA13 ILE 432 HG23 -0.12 -0.01 -0.22 -0.04 0.93 0.54 2budA13 ILE 432 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.62 2budA13 SER 433 H 0.12 0.48 0.19 -0.55 8.46 8.71 2budA13 SER 433 HA 0.10 0.00 0.52 -0.75 4.49 4.35 2budA13 SER 433 HB2 0.05 0.13 -0.11 -0.04 3.95 3.98 2budA13 SER 433 HB3 0.04 -0.20 0.04 -0.04 3.93 3.77 2budA13 ASP 434 H 0.11 0.18 0.13 -0.55 8.40 8.28 2budA13 ASP 434 HA 0.05 0.10 0.46 -0.75 4.63 4.49 2budA13 ASP 434 HB2 -0.03 0.02 0.09 -0.04 2.71 2.75 2budA13 ASP 434 HB3 -0.03 0.04 0.11 -0.04 2.70 2.78 2budA13 ASN 435 H 0.02 0.06 -0.36 -0.55 8.53 7.71 2budA13 ASN 435 HA -0.14 0.18 0.93 -0.75 4.76 4.97 2budA13 ASN 435 HB2 -0.04 0.03 0.06 -0.04 2.88 2.88 2budA13 ASN 435 HB3 -0.08 -0.09 0.02 -0.04 2.79 2.59 2budA13 ASN 435 HD21 -0.03 0.04 -0.07 -0.04 7.03 6.92 2budA13 ASN 435 HD22 -0.07 0.03 -0.00 -0.04 7.74 7.66 2budA13 ALA 436 H -0.40 0.19 0.15 -0.55 8.40 7.78 2budA13 ALA 436 HA -0.20 0.16 0.45 -0.75 4.34 3.99 2budA13 ALA 436 HB3 -0.51 0.13 0.07 -0.04 1.41 1.07 2budA13 ASP 437 H -0.15 0.05 -0.07 -0.55 8.40 7.68 2budA13 ASP 437 HA -0.08 0.03 0.36 -0.75 4.63 4.18 2budA13 ASP 437 HB2 -0.07 -0.03 0.01 -0.04 2.71 2.57 2budA13 ASP 437 HB3 -0.05 0.08 -0.02 -0.04 2.70 2.67 2budA13 ASP 438 H -0.06 0.03 -0.50 -0.55 8.40 7.33 2budA13 ASP 438 HA -0.03 0.05 0.31 -0.75 4.63 4.22 2budA13 ASP 438 HB2 -0.01 0.13 -0.06 -0.04 2.71 2.73 2budA13 ASP 438 HB3 -0.01 0.05 0.01 -0.04 2.70 2.72 2budA13 LEU 439 H -0.04 0.18 -0.69 -0.55 8.37 7.27 2budA13 LEU 439 HA 0.00 0.16 0.67 -0.75 4.35 4.43 2budA13 LEU 439 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 2budA13 LEU 439 HB3 0.01 -0.08 -0.08 -0.04 1.64 1.45 2budA13 LEU 439 HG 0.04 0.06 -0.05 -0.04 1.64 1.65 2budA13 LEU 439 HD13 0.02 -0.05 -0.19 -0.04 0.93 0.66 2budA13 LEU 439 HD23 0.07 0.08 -0.29 -0.04 0.89 0.70 2budA13 GLY 440 H -0.04 0.22 -0.03 -0.55 8.43 8.03 2budA13 GLY 440 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 2budA13 GLY 440 HA3 -0.03 0.15 0.50 -0.51 4.01 4.12 2budA13 GLY 441 H -0.06 0.21 -0.02 -0.55 8.43 8.02 2budA13 GLY 441 HA2 -0.05 0.10 0.44 -0.51 4.01 4.00 2budA13 GLY 441 HA3 -0.07 -0.06 0.24 -0.51 4.01 3.61 2budA13 ILE 442 H -0.05 0.27 0.23 -0.55 8.25 8.15 2budA13 ILE 442 HA -0.06 0.06 0.82 -0.75 4.18 4.24 2budA13 ILE 442 HB -0.03 0.02 0.03 -0.04 1.89 1.86 2budA13 ILE 442 HG12 -0.09 -0.11 -0.50 -0.04 1.49 0.75 2budA13 ILE 442 HG13 -0.07 -0.01 -0.08 -0.04 1.21 1.01 2budA13 ILE 442 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2budA13 ILE 442 HD13 -0.17 0.00 -0.01 -0.04 0.88 0.66 2budA13 THR 443 H -0.01 0.04 0.10 -0.55 8.28 7.85 2budA13 THR 443 HA -0.02 0.05 0.36 -0.75 4.39 4.03 2budA13 THR 443 HB 0.02 -0.07 -0.00 -0.04 4.32 4.23 2budA13 THR 443 HG23 0.00 0.08 -0.21 -0.04 1.22 1.05 2budA13 VAL 444 H 0.03 0.02 0.16 -0.55 8.24 7.89 2budA13 VAL 444 HA -0.02 -0.03 0.42 -0.75 4.13 3.74 2budA13 VAL 444 HB 0.03 0.04 0.02 -0.04 2.12 2.18 2budA13 VAL 444 HG13 0.12 -0.02 0.05 -0.04 0.97 1.07 2budA13 VAL 444 HG23 0.03 -0.01 0.08 -0.04 0.95 1.01 2budA13 LEU 445 H -0.01 0.11 0.09 -0.55 8.37 8.02 2budA13 LEU 445 HA -0.00 0.12 0.66 -0.75 4.35 4.37 2budA13 LEU 445 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.65 2budA13 LEU 445 HB3 -0.02 0.13 -0.12 -0.04 1.64 1.59 2budA13 LEU 445 HG -0.01 -0.05 0.18 -0.04 1.64 1.72 2budA13 LEU 445 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2budA13 LEU 445 HD23 -0.03 0.19 0.14 -0.04 0.89 1.14 2budA13 PRO 446 HA 0.01 0.10 0.58 -0.51 4.44 4.61 2budA13 PRO 446 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 2budA13 PRO 446 HB3 0.02 -0.00 0.03 -0.04 2.02 2.02 2budA13 PRO 446 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2budA13 PRO 446 HG3 0.02 -0.04 0.01 -0.04 2.03 1.97 2budA13 PRO 446 HD2 0.01 0.17 0.00 -0.04 3.68 3.82 2budA13 PRO 446 HD3 0.01 -0.09 -0.09 -0.04 3.65 3.44 2budA13 ALA 447 H 0.00 0.09 0.16 -0.55 8.40 8.10 2budA13 ALA 447 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 2budA13 ALA 447 HB3 0.00 -0.01 -0.14 -0.04 1.41 1.22 2budA13 PRO 448 HA -0.00 0.12 0.42 -0.51 4.44 4.46 2budA13 PRO 448 HB2 -0.00 0.09 -0.03 -0.04 2.28 2.30 2budA13 PRO 448 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 2budA13 PRO 448 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 2budA13 PRO 448 HG3 -0.00 0.00 0.07 -0.04 2.03 2.06 2budA13 PRO 448 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2budA13 PRO 448 HD3 -0.00 0.10 0.18 -0.04 3.65 3.88 2budA13 PRO 449 HA -0.00 0.05 0.41 -0.51 4.44 4.39 2budA13 PRO 449 HB2 -0.00 -0.03 -0.03 -0.04 2.28 2.18 2budA13 PRO 449 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 2budA13 PRO 449 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.09 2budA13 PRO 449 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2budA13 PRO 449 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 2budA13 PRO 449 HD3 -0.00 0.21 0.18 -0.04 3.65 4.00 2budA13 LEU 450 H -0.00 0.23 0.16 -0.55 8.37 8.22 2budA13 LEU 450 HA -0.00 -0.02 0.45 -0.75 4.35 4.02 2budA13 LEU 450 HB2 -0.00 0.22 -0.32 -0.04 1.64 1.50 2budA13 LEU 450 HB3 -0.00 0.02 -0.07 -0.04 1.64 1.55 2budA13 LEU 450 HG -0.00 -0.07 0.14 -0.04 1.64 1.67 2budA13 LEU 450 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.88 2budA13 LEU 450 HD23 -0.00 0.04 -0.07 -0.04 0.89 0.81 2budA13 ALA 451 H -0.00 0.09 0.13 -0.55 8.40 8.08 2budA13 ALA 451 HA -0.00 0.09 0.38 -0.75 4.34 4.06 2budA13 ALA 451 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 2budA13 PRO 452 HA 0.00 0.14 0.42 -0.51 4.44 4.48 2budA13 PRO 452 HB2 0.00 0.02 0.23 -0.04 2.28 2.49 2budA13 PRO 452 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 2budA13 PRO 452 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 2budA13 PRO 452 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2budA13 PRO 452 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 2budA13 PRO 452 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2budA13 ASP 453 H 0.00 0.47 -0.67 -0.55 8.40 7.66 2budA13 ASP 453 HA 0.00 0.12 0.65 -0.75 4.63 4.65 2budA13 ASP 453 HB2 0.00 0.00 0.02 -0.04 2.71 2.69 2budA13 ASP 453 HB3 0.00 0.05 -0.04 -0.04 2.70 2.68 2budA13 GLN 454 H 0.00 0.10 -0.02 -0.55 8.47 8.01 2budA13 GLN 454 HA 0.00 0.06 0.16 -0.75 4.36 3.82 2budA13 GLN 454 HB2 0.00 0.24 -0.23 -0.04 2.15 2.12 2budA13 GLN 454 HB3 0.00 -0.02 0.05 -0.04 2.02 2.00 2budA13 GLN 454 HG2 0.00 0.00 -0.10 -0.04 2.40 2.26 2budA13 GLN 454 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 2budA13 GLN 454 HE21 0.00 0.11 -0.42 -0.04 6.97 6.61 2budA13 GLN 454 HE22 0.00 0.06 -0.39 -0.04 7.69 7.32