============================================================================= 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 -11.019 -20.225 0.165 -99.200 -91.000 TYR 21 0.840 -4.750 0.011 6.408 -99.200 -91.000 PHE 22 1.000 3.012 3.934 7.703 -99.200 -91.000 HIS 31 0.900 6.178 9.093 -0.114 -99.200 -91.000 TYR 50 0.840 -5.504 -4.886 -0.161 -99.200 -91.000 TYR 51 0.840 -9.371 4.503 -4.379 -99.200 -91.000 HIS 53 0.900 -7.200 10.917 -1.205 -99.200 -91.000 TYR 54 0.840 -0.331 7.751 -2.837 -99.200 -91.000 TRP 64 1.040 -7.763 0.084 -8.188 -99.200 -91.000 TRP6 64 1.020 -9.237 -1.251 -6.918 -99.200 -91.000 HIS 68 0.900 2.694 -8.315 -3.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2budA17 GLY 363 HA2 0.01 -0.07 0.21 -0.51 4.01 3.65 2budA17 GLY 363 HA3 0.01 -0.03 0.14 -0.51 4.01 3.62 2budA17 SER 364 H 0.02 0.21 0.06 -0.55 8.46 8.20 2budA17 SER 364 HA 0.05 0.05 0.56 -0.75 4.49 4.39 2budA17 SER 364 HB2 0.03 -0.05 -0.06 -0.04 3.95 3.83 2budA17 SER 364 HB3 0.05 0.02 -0.01 -0.04 3.93 3.95 2budA17 HIS 365 H 0.13 0.11 0.09 -0.55 8.41 8.21 2budA17 HIS 365 HA 0.01 0.05 0.47 -0.75 4.63 4.41 2budA17 HIS 365 HB2 0.01 -0.00 0.10 -0.04 3.26 3.33 2budA17 HIS 365 HB3 0.01 -0.03 0.06 -0.04 3.20 3.20 2budA17 HIS 365 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 2budA17 HIS 365 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 2budA17 MET 366 H -0.28 0.12 0.16 -0.55 8.47 7.91 2budA17 MET 366 HA 0.06 0.01 0.39 -0.75 4.52 4.23 2budA17 MET 366 HB2 -0.07 0.02 0.02 -0.04 2.15 2.07 2budA17 MET 366 HB3 0.01 0.01 -0.07 -0.04 2.03 1.94 2budA17 MET 366 HG2 -0.11 0.04 0.04 -0.04 2.63 2.55 2budA17 MET 366 HG3 -0.04 -0.10 -0.23 -0.04 2.56 2.14 2budA17 MET 366 HE3 0.05 0.01 -0.12 -0.04 2.10 1.99 2budA17 ASP 367 H 0.09 0.06 0.14 -0.55 8.40 8.14 2budA17 ASP 367 HA 0.10 0.11 0.37 -0.75 4.63 4.46 2budA17 ASP 367 HB2 0.06 0.03 0.12 -0.04 2.71 2.88 2budA17 ASP 367 HB3 0.06 0.20 0.05 -0.04 2.70 2.97 2budA17 PRO 368 HA 0.05 0.13 0.37 -0.51 4.44 4.48 2budA17 PRO 368 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 2budA17 PRO 368 HB3 0.04 0.05 0.06 -0.04 2.02 2.14 2budA17 PRO 368 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 2budA17 PRO 368 HG3 0.06 0.11 0.08 -0.04 2.03 2.24 2budA17 PRO 368 HD2 0.03 -0.01 0.19 -0.04 3.68 3.85 2budA17 PRO 368 HD3 0.05 0.22 0.22 -0.04 3.65 4.11 2budA17 LEU 369 H 0.03 0.10 -0.07 -0.55 8.37 7.89 2budA17 LEU 369 HA 0.02 0.06 0.35 -0.75 4.35 4.03 2budA17 LEU 369 HB2 0.02 -0.01 0.09 -0.04 1.64 1.69 2budA17 LEU 369 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 2budA17 LEU 369 HG 0.02 0.01 0.03 -0.04 1.64 1.66 2budA17 LEU 369 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2budA17 LEU 369 HD23 0.02 0.02 -0.28 -0.04 0.89 0.61 2budA17 MET 370 H 0.04 0.03 -0.49 -0.55 8.47 7.49 2budA17 MET 370 HA 0.02 0.11 0.44 -0.75 4.52 4.33 2budA17 MET 370 HB2 0.04 -0.16 -0.23 -0.04 2.15 1.76 2budA17 MET 370 HB3 0.05 0.27 -0.25 -0.04 2.03 2.05 2budA17 MET 370 HG2 0.02 0.19 -0.28 -0.04 2.63 2.52 2budA17 MET 370 HG3 0.03 -0.21 -0.05 -0.04 2.56 2.28 2budA17 MET 370 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.01 2budA17 GLN 371 H 0.01 0.15 -0.02 -0.55 8.47 8.06 2budA17 GLN 371 HA 0.06 -0.03 0.49 -0.75 4.36 4.12 2budA17 GLN 371 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.19 2budA17 GLN 371 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 2budA17 GLN 371 HG2 0.00 -0.08 -0.04 -0.04 2.40 2.25 2budA17 GLN 371 HG3 0.03 0.13 -0.10 -0.04 2.39 2.40 2budA17 GLN 371 HE21 0.00 0.04 -0.00 -0.04 6.97 6.97 2budA17 GLN 371 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 2budA17 LYS 372 H 0.08 0.14 0.21 -0.55 8.42 8.30 2budA17 LYS 372 HA 0.10 -0.10 0.35 -0.75 4.32 3.92 2budA17 LYS 372 HB2 0.28 0.26 -0.10 -0.04 1.87 2.28 2budA17 LYS 372 HB3 0.15 -0.02 -0.01 -0.04 1.79 1.86 2budA17 LYS 372 HG2 0.09 -0.02 0.00 -0.04 1.46 1.49 2budA17 LYS 372 HG3 0.11 -0.07 -0.19 -0.04 1.46 1.27 2budA17 LYS 372 HD2 0.16 0.03 -0.09 -0.04 1.69 1.75 2budA17 LYS 372 HD3 0.10 0.00 -0.04 -0.04 1.68 1.70 2budA17 LYS 372 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 2budA17 LYS 372 HE3 0.08 -0.00 -0.03 -0.04 2.99 3.00 2budA17 ILE 373 H 0.10 0.04 0.01 -0.55 8.25 7.85 2budA17 ILE 373 HA 0.11 -0.06 0.30 -0.75 4.18 3.78 2budA17 ILE 373 HB 0.21 0.30 -0.09 -0.04 1.89 2.27 2budA17 ILE 373 HG12 0.13 -0.03 -0.05 -0.04 1.49 1.50 2budA17 ILE 373 HG13 0.08 -0.06 -0.22 -0.04 1.21 0.97 2budA17 ILE 373 HG23 0.14 -0.01 -0.26 -0.04 0.93 0.75 2budA17 ILE 373 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.71 2budA17 ASP 374 H 0.09 0.12 -0.07 -0.55 8.40 7.99 2budA17 ASP 374 HA 0.06 0.18 0.53 -0.75 4.63 4.64 2budA17 ASP 374 HB2 0.06 0.01 0.07 -0.04 2.71 2.80 2budA17 ASP 374 HB3 0.04 0.06 -0.02 -0.04 2.70 2.74 2budA17 ILE 375 H 0.06 0.50 -0.15 -0.55 8.25 8.11 2budA17 ILE 375 HA 0.07 0.05 0.16 -0.75 4.18 3.71 2budA17 ILE 375 HB 0.02 -0.02 0.00 -0.04 1.89 1.85 2budA17 ILE 375 HG12 -0.06 0.01 -0.12 -0.04 1.49 1.28 2budA17 ILE 375 HG13 0.03 0.13 -0.07 -0.04 1.21 1.26 2budA17 ILE 375 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 2budA17 ILE 375 HD13 -0.02 0.03 -0.26 -0.04 0.88 0.59 2budA17 SER 376 H 0.04 0.06 -0.56 -0.55 8.46 7.46 2budA17 SER 376 HA 0.03 0.05 0.42 -0.75 4.49 4.23 2budA17 SER 376 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 2budA17 SER 376 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 2budA17 GLU 377 H 0.05 0.42 0.37 -0.55 8.60 8.89 2budA17 GLU 377 HA 0.03 0.02 0.44 -0.75 4.29 4.03 2budA17 GLU 377 HB2 0.03 -0.08 0.08 -0.04 2.09 2.09 2budA17 GLU 377 HB3 0.04 0.17 -0.17 -0.04 1.99 1.98 2budA17 GLU 377 HG2 0.08 0.29 -0.24 -0.04 2.34 2.43 2budA17 GLU 377 HG3 0.06 -0.04 -0.33 -0.04 2.34 2.00 2budA17 ASN 378 H 0.07 0.37 0.17 -0.55 8.53 8.59 2budA17 ASN 378 HA 0.05 0.07 0.57 -0.75 4.76 4.69 2budA17 ASN 378 HB2 0.05 -0.12 0.20 -0.04 2.88 2.97 2budA17 ASN 378 HB3 0.04 0.16 -0.03 -0.04 2.79 2.92 2budA17 ASN 378 HD21 0.06 -0.01 -0.09 -0.04 7.03 6.94 2budA17 ASN 378 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 2budA17 PRO 379 HA 0.07 0.16 0.46 -0.51 4.44 4.62 2budA17 PRO 379 HB2 0.03 -0.01 0.02 -0.04 2.28 2.28 2budA17 PRO 379 HB3 0.03 0.08 0.12 -0.04 2.02 2.20 2budA17 PRO 379 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 2budA17 PRO 379 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 2budA17 PRO 379 HD2 0.04 0.08 0.13 -0.04 3.68 3.89 2budA17 PRO 379 HD3 0.05 -0.07 0.24 -0.04 3.65 3.83 2budA17 ASP 380 H 0.05 0.03 -0.27 -0.55 8.40 7.66 2budA17 ASP 380 HA 0.04 0.08 0.38 -0.75 4.63 4.37 2budA17 ASP 380 HB2 0.03 -0.03 -0.00 -0.04 2.71 2.67 2budA17 ASP 380 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.68 2budA17 LYS 381 H 0.08 0.07 -0.37 -0.55 8.42 7.64 2budA17 LYS 381 HA 0.00 -0.10 0.34 -0.75 4.32 3.81 2budA17 LYS 381 HB2 0.01 -0.10 0.13 -0.04 1.87 1.87 2budA17 LYS 381 HB3 0.13 0.23 0.11 -0.04 1.79 2.23 2budA17 LYS 381 HG2 -0.44 0.06 -0.40 -0.04 1.46 0.64 2budA17 LYS 381 HG3 -0.12 -0.07 0.02 -0.04 1.46 1.25 2budA17 LYS 381 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.51 2budA17 LYS 381 HD3 -0.25 -0.01 -0.08 -0.04 1.68 1.30 2budA17 LYS 381 HE2 -0.19 -0.05 -0.02 -0.04 2.99 2.69 2budA17 LYS 381 HE3 -0.55 0.00 -0.07 -0.04 2.99 2.33 2budA17 ILE 382 H -0.02 0.03 0.18 -0.55 8.25 7.90 2budA17 ILE 382 HA 0.06 0.13 0.64 -0.75 4.18 4.26 2budA17 ILE 382 HB -0.07 -0.05 0.12 -0.04 1.89 1.86 2budA17 ILE 382 HG12 -0.02 0.00 0.10 -0.04 1.49 1.53 2budA17 ILE 382 HG13 -0.05 -0.04 0.03 -0.04 1.21 1.10 2budA17 ILE 382 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2budA17 ILE 382 HD13 -0.02 0.04 -0.01 -0.04 0.88 0.85 2budA17 TYR 383 H 0.22 0.36 0.25 -0.55 8.29 8.56 2budA17 TYR 383 HA 0.15 0.12 0.83 -0.75 4.56 4.92 2budA17 TYR 383 HB2 -0.04 0.10 0.15 -0.04 3.06 3.23 2budA17 TYR 383 HB3 0.00 -0.01 -0.05 -0.04 2.98 2.89 2budA17 TYR 383 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 2budA17 TYR 383 HE2 0.01 0.08 -0.09 -0.04 6.85 6.81 2budA17 PHE 384 H 0.47 0.23 0.10 -0.55 8.34 8.59 2budA17 PHE 384 HA -0.00 -0.00 0.53 -0.75 4.62 4.39 2budA17 PHE 384 HB2 -0.02 0.30 0.11 -0.04 3.15 3.50 2budA17 PHE 384 HB3 -0.01 -0.02 -0.16 -0.04 3.06 2.83 2budA17 PHE 384 HD2 -0.04 -0.01 -0.08 -0.04 7.28 7.11 2budA17 PHE 384 HE2 -0.05 0.04 -0.06 -0.04 7.38 7.27 2budA17 PHE 384 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.20 2budA17 ILE 385 H 0.04 0.52 0.11 -0.55 8.25 8.37 2budA17 ILE 385 HA 0.04 0.21 0.75 -0.75 4.18 4.43 2budA17 ILE 385 HB 0.00 0.12 0.06 -0.04 1.89 2.02 2budA17 ILE 385 HG12 -0.27 -0.06 -0.23 -0.04 1.49 0.90 2budA17 ILE 385 HG13 -0.07 0.03 -0.28 -0.04 1.21 0.84 2budA17 ILE 385 HG23 0.07 -0.00 -0.29 -0.04 0.93 0.67 2budA17 ILE 385 HD13 -0.14 -0.06 -0.44 -0.04 0.88 0.19 2budA17 ARG 386 H 0.06 0.64 0.07 -0.55 8.46 8.67 2budA17 ARG 386 HA 0.04 -0.04 0.55 -0.75 4.34 4.14 2budA17 ARG 386 HB2 0.04 0.02 0.06 -0.04 1.90 1.98 2budA17 ARG 386 HB3 0.05 -0.03 0.21 -0.04 1.80 1.98 2budA17 ARG 386 HG2 0.02 0.04 -0.23 -0.04 1.67 1.45 2budA17 ARG 386 HG3 0.02 0.04 -0.20 -0.04 1.67 1.50 2budA17 ARG 386 HD2 0.04 -0.07 -0.17 -0.04 3.22 2.98 2budA17 ARG 386 HD3 0.04 0.03 -0.81 -0.04 3.22 2.44 2budA17 ARG 387 H 0.04 0.37 -0.06 -0.55 8.46 8.26 2budA17 ARG 387 HA 0.09 0.07 0.37 -0.75 4.34 4.11 2budA17 ARG 387 HB2 0.06 -0.12 0.01 -0.04 1.90 1.81 2budA17 ARG 387 HB3 0.08 -0.13 0.08 -0.04 1.80 1.79 2budA17 ARG 387 HG2 0.20 0.21 0.11 -0.04 1.67 2.16 2budA17 ARG 387 HG3 0.27 -0.06 0.04 -0.04 1.67 1.88 2budA17 ARG 387 HD2 0.18 0.02 -0.09 -0.04 3.22 3.29 2budA17 ARG 387 HD3 0.19 -0.00 -0.03 -0.04 3.22 3.34 2budA17 GLU 388 H 0.06 0.13 0.13 -0.55 8.60 8.37 2budA17 GLU 388 HA 0.04 0.15 0.31 -0.75 4.29 4.04 2budA17 GLU 388 HB2 0.03 0.05 0.03 -0.04 2.09 2.16 2budA17 GLU 388 HB3 0.04 0.02 0.13 -0.04 1.99 2.13 2budA17 GLU 388 HG2 0.04 -0.08 0.12 -0.04 2.34 2.38 2budA17 GLU 388 HG3 0.03 0.04 -0.06 -0.04 2.34 2.31 2budA17 ASP 389 H 0.04 -0.02 -0.28 -0.55 8.40 7.59 2budA17 ASP 389 HA 0.02 0.12 0.39 -0.75 4.63 4.41 2budA17 ASP 389 HB2 0.02 0.04 -0.01 -0.04 2.71 2.72 2budA17 ASP 389 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2budA17 GLY 390 H 0.02 0.07 -0.52 -0.55 8.43 7.46 2budA17 GLY 390 HA2 0.00 0.16 0.69 -0.51 4.01 4.36 2budA17 GLY 390 HA3 0.01 0.15 0.15 -0.51 4.01 3.81 2budA17 THR 391 H -0.00 0.05 -0.20 -0.55 8.28 7.58 2budA17 THR 391 HA -0.09 -0.04 0.31 -0.75 4.39 3.81 2budA17 THR 391 HB -0.18 0.06 0.01 -0.04 4.32 4.17 2budA17 THR 391 HG23 0.01 0.04 -0.13 -0.04 1.22 1.10 2budA17 VAL 392 H -0.13 0.06 0.20 -0.55 8.24 7.82 2budA17 VAL 392 HA -0.05 0.15 0.57 -0.75 4.13 4.04 2budA17 VAL 392 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 2budA17 VAL 392 HG13 0.20 -0.01 -0.23 -0.04 0.97 0.89 2budA17 VAL 392 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 2budA17 HIS 393 H 0.06 0.73 0.28 -0.55 8.41 8.93 2budA17 HIS 393 HA -0.01 0.03 0.75 -0.75 4.63 4.66 2budA17 HIS 393 HB2 0.18 0.05 0.07 -0.04 3.26 3.52 2budA17 HIS 393 HB3 0.12 -0.03 0.04 -0.04 3.20 3.28 2budA17 HIS 393 HD2 0.03 -0.01 -0.08 -0.04 6.97 6.86 2budA17 HIS 393 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 2budA17 ARG 394 H -0.05 0.09 0.11 -0.55 8.46 8.06 2budA17 ARG 394 HA -0.36 0.12 0.38 -0.75 4.34 3.73 2budA17 ARG 394 HB2 -0.15 -0.05 0.05 -0.04 1.90 1.71 2budA17 ARG 394 HB3 -0.24 0.02 0.00 -0.04 1.80 1.55 2budA17 ARG 394 HG2 -0.89 0.05 -0.08 -0.04 1.67 0.70 2budA17 ARG 394 HG3 -0.38 -0.04 0.03 -0.04 1.67 1.24 2budA17 ARG 394 HD2 -0.22 0.02 -0.03 -0.04 3.22 2.96 2budA17 ARG 394 HD3 -0.25 0.01 -0.03 -0.04 3.22 2.92 2budA17 GLY 395 H -0.17 0.46 0.22 -0.55 8.43 8.39 2budA17 GLY 395 HA2 -0.42 0.06 0.16 -0.51 4.01 3.31 2budA17 GLY 395 HA3 -0.30 -0.03 0.37 -0.51 4.01 3.53 2budA17 GLN 396 H -0.17 0.62 0.18 -0.55 8.47 8.55 2budA17 GLN 396 HA 0.02 0.12 0.75 -0.75 4.36 4.49 2budA17 GLN 396 HB2 -0.00 -0.08 0.23 -0.04 2.15 2.26 2budA17 GLN 396 HB3 0.01 0.17 0.02 -0.04 2.02 2.19 2budA17 GLN 396 HG2 0.01 0.11 0.01 -0.04 2.40 2.49 2budA17 GLN 396 HG3 -0.05 -0.08 0.09 -0.04 2.39 2.31 2budA17 GLN 396 HE21 0.11 -0.03 -0.01 -0.04 6.97 6.99 2budA17 GLN 396 HE22 0.19 -0.02 0.02 -0.04 7.69 7.84 2budA17 VAL 397 H -0.07 0.20 0.29 -0.55 8.24 8.10 2budA17 VAL 397 HA -0.19 0.40 0.77 -0.75 4.13 4.36 2budA17 VAL 397 HB -0.51 -0.04 0.15 -0.04 2.12 1.68 2budA17 VAL 397 HG13 -0.17 -0.03 -0.20 -0.04 0.97 0.54 2budA17 VAL 397 HG23 -0.13 0.01 -0.07 -0.04 0.95 0.72 2budA17 LEU 398 H -0.07 0.14 0.20 -0.55 8.37 8.10 2budA17 LEU 398 HA -0.02 0.23 0.95 -0.75 4.35 4.76 2budA17 LEU 398 HB2 0.21 -0.07 0.02 -0.04 1.64 1.77 2budA17 LEU 398 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 2budA17 LEU 398 HG -0.01 0.11 -0.35 -0.04 1.64 1.35 2budA17 LEU 398 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.94 2budA17 LEU 398 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 2budA17 GLN 399 H -0.06 0.02 0.29 -0.55 8.47 8.17 2budA17 GLN 399 HA -0.05 0.25 0.85 -0.75 4.36 4.66 2budA17 GLN 399 HB2 -0.31 -0.07 0.06 -0.04 2.15 1.79 2budA17 GLN 399 HB3 0.02 0.00 0.18 -0.04 2.02 2.19 2budA17 GLN 399 HG2 -0.03 0.12 -0.00 -0.04 2.40 2.45 2budA17 GLN 399 HG3 -0.08 -0.10 -0.47 -0.04 2.39 1.69 2budA17 GLN 399 HE21 -0.20 -0.02 -0.08 -0.04 6.97 6.64 2budA17 GLN 399 HE22 -0.15 0.00 -0.03 -0.04 7.69 7.46 2budA17 SER 400 H 0.03 0.28 0.26 -0.55 8.46 8.49 2budA17 SER 400 HA 0.11 0.37 0.87 -0.75 4.49 5.08 2budA17 SER 400 HB2 -1.00 -0.01 -0.03 -0.04 3.95 2.87 2budA17 SER 400 HB3 -0.91 0.08 -0.12 -0.04 3.93 2.94 2budA17 ARG 401 H 0.11 0.50 0.36 -0.55 8.46 8.88 2budA17 ARG 401 HA -0.02 0.09 0.73 -0.75 4.34 4.39 2budA17 ARG 401 HB2 -0.12 -0.01 0.05 -0.04 1.90 1.78 2budA17 ARG 401 HB3 -0.01 0.04 -0.16 -0.04 1.80 1.63 2budA17 ARG 401 HG2 -0.49 -0.02 0.08 -0.04 1.67 1.20 2budA17 ARG 401 HG3 -0.27 0.15 -0.05 -0.04 1.67 1.46 2budA17 ARG 401 HD2 -0.38 0.00 -0.07 -0.04 3.22 2.74 2budA17 ARG 401 HD3 -0.87 -0.01 -0.06 -0.04 3.22 2.24 2budA17 THR 402 H -0.04 0.14 0.12 -0.55 8.28 7.95 2budA17 THR 402 HA -0.01 0.24 0.42 -0.75 4.39 4.30 2budA17 THR 402 HB -0.01 -0.23 0.29 -0.04 4.32 4.32 2budA17 THR 402 HG23 -0.01 0.07 0.05 -0.04 1.22 1.29 2budA17 THR 403 H -0.03 0.17 0.19 -0.55 8.28 8.06 2budA17 THR 403 HA -0.07 0.20 0.43 -0.75 4.39 4.20 2budA17 THR 403 HB -0.02 -0.15 0.01 -0.04 4.32 4.13 2budA17 THR 403 HG23 -0.05 0.04 0.12 -0.04 1.22 1.29 2budA17 GLU 404 H -0.04 0.18 0.12 -0.55 8.60 8.31 2budA17 GLU 404 HA -0.03 0.11 0.33 -0.75 4.29 3.94 2budA17 GLU 404 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.07 2budA17 GLU 404 HB3 -0.02 0.08 0.03 -0.04 1.99 2.04 2budA17 GLU 404 HG2 -0.03 0.05 0.07 -0.04 2.34 2.39 2budA17 GLU 404 HG3 -0.04 -0.06 0.13 -0.04 2.34 2.34 2budA17 ASN 405 H -0.02 -0.04 -0.28 -0.55 8.53 7.64 2budA17 ASN 405 HA -0.01 0.14 0.43 -0.75 4.76 4.56 2budA17 ASN 405 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 2budA17 ASN 405 HB3 -0.01 -0.16 0.08 -0.04 2.79 2.66 2budA17 ASN 405 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 2budA17 ASN 405 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2budA17 ALA 406 H -0.02 -0.13 -0.10 -0.55 8.40 7.61 2budA17 ALA 406 HA -0.02 -0.13 0.41 -0.75 4.34 3.85 2budA17 ALA 406 HB3 -0.03 0.04 0.00 -0.04 1.41 1.38 2budA17 ALA 407 H -0.01 -0.16 0.04 -0.55 8.40 7.72 2budA17 ALA 407 HA -0.07 0.16 0.62 -0.75 4.34 4.29 2budA17 ALA 407 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 2budA17 ALA 408 H 0.00 -0.14 0.12 -0.55 8.40 7.84 2budA17 ALA 408 HA 0.03 0.10 0.38 -0.75 4.34 4.10 2budA17 ALA 408 HB3 0.02 0.07 -0.02 -0.04 1.41 1.44 2budA17 PRO 409 HA 0.10 0.09 0.42 -0.51 4.44 4.54 2budA17 PRO 409 HB2 0.01 -0.08 -0.08 -0.04 2.28 2.09 2budA17 PRO 409 HB3 0.04 0.10 0.06 -0.04 2.02 2.18 2budA17 PRO 409 HG2 0.01 -0.09 0.07 -0.04 2.03 1.98 2budA17 PRO 409 HG3 0.04 0.16 0.07 -0.04 2.03 2.25 2budA17 PRO 409 HD2 0.01 -0.37 0.25 -0.04 3.68 3.53 2budA17 PRO 409 HD3 0.02 0.28 0.10 -0.04 3.65 4.01 2budA17 ASP 410 H 0.09 0.12 0.17 -0.55 8.40 8.22 2budA17 ASP 410 HA 0.03 0.32 0.46 -0.75 4.63 4.68 2budA17 ASP 410 HB2 -0.00 0.02 -0.13 -0.04 2.71 2.56 2budA17 ASP 410 HB3 0.04 0.12 -0.01 -0.04 2.70 2.82 2budA17 GLU 411 H 0.09 0.75 0.38 -0.55 8.60 9.27 2budA17 GLU 411 HA 0.31 0.23 0.90 -0.75 4.29 4.98 2budA17 GLU 411 HB2 0.28 0.03 0.10 -0.04 2.09 2.46 2budA17 GLU 411 HB3 0.43 -0.08 -0.15 -0.04 1.99 2.15 2budA17 GLU 411 HG2 0.10 -0.04 -0.25 -0.04 2.34 2.12 2budA17 GLU 411 HG3 0.05 0.00 -0.14 -0.04 2.34 2.21 2budA17 TYR 412 H 0.45 0.65 0.32 -0.55 8.29 9.16 2budA17 TYR 412 HA 0.07 0.23 1.27 -0.75 4.56 5.38 2budA17 TYR 412 HB2 -0.05 -0.02 0.13 -0.04 3.06 3.08 2budA17 TYR 412 HB3 -0.11 0.09 0.10 -0.04 2.98 3.02 2budA17 TYR 412 HD2 -0.02 -0.05 -0.11 -0.04 7.15 6.93 2budA17 TYR 412 HE2 0.02 0.07 -0.10 -0.04 6.85 6.80 2budA17 TYR 413 H -0.34 0.39 0.19 -0.55 8.29 7.98 2budA17 TYR 413 HA -0.85 0.40 0.62 -0.75 4.56 3.99 2budA17 TYR 413 HB2 -1.28 0.00 0.11 -0.04 3.06 1.86 2budA17 TYR 413 HB3 -0.47 -0.39 0.24 -0.04 2.98 2.32 2budA17 TYR 413 HD2 -0.54 0.05 0.02 -0.04 7.15 6.64 2budA17 TYR 413 HE2 -0.14 0.01 -0.09 -0.04 6.85 6.60 2budA17 VAL 414 H -0.85 0.35 0.31 -0.55 8.24 7.50 2budA17 VAL 414 HA -0.43 0.30 0.54 -0.75 4.13 3.79 2budA17 VAL 414 HB -0.26 0.15 -0.37 -0.04 2.12 1.60 2budA17 VAL 414 HG13 -0.29 -0.03 -0.12 -0.04 0.97 0.49 2budA17 VAL 414 HG23 -0.52 -0.02 -0.37 -0.04 0.95 0.00 2budA17 HIS 415 H -0.29 0.51 0.08 -0.55 8.41 8.17 2budA17 HIS 415 HA -0.22 0.15 0.95 -0.75 4.63 4.76 2budA17 HIS 415 HB2 -0.24 0.01 -0.01 -0.04 3.26 2.99 2budA17 HIS 415 HB3 -0.17 0.03 0.18 -0.04 3.20 3.20 2budA17 HIS 415 HD2 -0.04 -0.02 -0.08 -0.04 6.97 6.78 2budA17 HIS 415 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63 2budA17 TYR 416 H 0.03 0.22 0.02 -0.55 8.29 8.01 2budA17 TYR 416 HA -0.20 0.17 0.49 -0.75 4.56 4.27 2budA17 TYR 416 HB2 -0.19 0.07 0.01 -0.04 3.06 2.91 2budA17 TYR 416 HB3 -0.17 -0.18 0.06 -0.04 2.98 2.65 2budA17 TYR 416 HD2 -0.09 0.02 -0.05 -0.04 7.15 6.99 2budA17 TYR 416 HE2 -0.01 0.13 -0.20 -0.04 6.85 6.73 2budA17 VAL 417 H -0.14 0.19 0.03 -0.55 8.24 7.77 2budA17 VAL 417 HA -0.18 0.17 0.47 -0.75 4.13 3.83 2budA17 VAL 417 HB -0.09 -0.04 0.10 -0.04 2.12 2.06 2budA17 VAL 417 HG13 -0.04 0.01 0.10 -0.04 0.97 1.00 2budA17 VAL 417 HG23 -0.11 0.00 0.04 -0.04 0.95 0.85 2budA17 GLY 418 H -0.09 0.14 -1.08 -0.55 8.43 6.85 2budA17 GLY 418 HA2 -0.06 0.00 0.26 -0.51 4.01 3.71 2budA17 GLY 418 HA3 -0.05 0.09 0.41 -0.51 4.01 3.95 2budA17 LEU 419 H -0.05 -0.03 -0.04 -0.55 8.37 7.70 2budA17 LEU 419 HA -0.16 0.10 0.37 -0.75 4.35 3.91 2budA17 LEU 419 HB2 -0.34 0.02 0.09 -0.04 1.64 1.36 2budA17 LEU 419 HB3 -0.40 -0.18 0.23 -0.04 1.64 1.24 2budA17 LEU 419 HG -0.36 0.03 0.03 -0.04 1.64 1.30 2budA17 LEU 419 HD13 -0.11 -0.01 -0.00 -0.04 0.93 0.77 2budA17 LEU 419 HD23 -0.56 0.02 0.01 -0.04 0.89 0.33 2budA17 ASN 420 H -0.21 0.08 0.15 -0.55 8.53 8.00 2budA17 ASN 420 HA -0.05 0.15 0.55 -0.75 4.76 4.65 2budA17 ASN 420 HB2 -0.11 -0.04 0.12 -0.04 2.88 2.81 2budA17 ASN 420 HB3 -0.05 -0.05 0.12 -0.04 2.79 2.77 2budA17 ASN 420 HD21 -0.04 -0.02 0.06 -0.04 7.03 6.98 2budA17 ASN 420 HD22 -0.05 0.05 0.03 -0.04 7.74 7.72 2budA17 ARG 421 H 0.01 0.18 0.20 -0.55 8.46 8.29 2budA17 ARG 421 HA 0.13 0.15 0.44 -0.75 4.34 4.31 2budA17 ARG 421 HB2 0.05 -0.05 0.14 -0.04 1.90 2.00 2budA17 ARG 421 HB3 0.09 0.05 0.05 -0.04 1.80 1.95 2budA17 ARG 421 HG2 0.17 0.07 0.04 -0.04 1.67 1.91 2budA17 ARG 421 HG3 0.05 -0.01 0.11 -0.04 1.67 1.79 2budA17 ARG 421 HD2 0.06 0.01 0.02 -0.04 3.22 3.26 2budA17 ARG 421 HD3 0.06 0.03 0.02 -0.04 3.22 3.29 2budA17 ARG 422 H 0.02 0.03 -0.07 -0.55 8.46 7.88 2budA17 ARG 422 HA 0.05 0.12 0.38 -0.75 4.34 4.13 2budA17 ARG 422 HB2 0.02 0.08 -0.01 -0.04 1.90 1.94 2budA17 ARG 422 HB3 0.02 0.01 0.10 -0.04 1.80 1.88 2budA17 ARG 422 HG2 -0.02 -0.14 0.05 -0.04 1.67 1.53 2budA17 ARG 422 HG3 -0.03 0.04 -0.08 -0.04 1.67 1.56 2budA17 ARG 422 HD2 -0.01 0.01 0.02 -0.04 3.22 3.21 2budA17 ARG 422 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 2budA17 LEU 423 H -0.03 -0.01 -0.54 -0.55 8.37 7.24 2budA17 LEU 423 HA -0.01 0.01 0.28 -0.75 4.35 3.87 2budA17 LEU 423 HB2 -0.24 0.35 0.09 -0.04 1.64 1.80 2budA17 LEU 423 HB3 -0.45 -0.01 -0.05 -0.04 1.64 1.10 2budA17 LEU 423 HG -0.26 0.02 0.04 -0.04 1.64 1.40 2budA17 LEU 423 HD13 -0.11 -0.04 -0.01 -0.04 0.93 0.74 2budA17 LEU 423 HD23 -0.52 -0.05 0.08 -0.04 0.89 0.35 2budA17 ASP 424 H 0.12 0.32 -0.57 -0.55 8.40 7.72 2budA17 ASP 424 HA 0.07 0.13 0.51 -0.75 4.63 4.59 2budA17 ASP 424 HB2 0.14 0.11 0.17 -0.04 2.71 3.08 2budA17 ASP 424 HB3 0.11 -0.08 0.04 -0.04 2.70 2.72 2budA17 GLY 425 H -0.10 0.23 0.30 -0.55 8.43 8.31 2budA17 GLY 425 HA2 0.21 0.09 0.49 -0.51 4.01 4.29 2budA17 GLY 425 HA3 0.25 0.02 0.37 -0.51 4.01 4.14 2budA17 TRP 426 H 0.40 0.22 0.15 -0.55 7.97 8.19 2budA17 TRP 426 HA 0.11 0.28 0.76 -0.75 4.62 5.02 2budA17 TRP 426 HB2 0.06 -0.01 0.03 -0.04 3.23 3.27 2budA17 TRP 426 HB3 0.06 -0.04 -0.14 -0.04 3.23 3.07 2budA17 TRP 426 HD1 0.09 -0.02 -0.11 -0.04 7.22 7.14 2budA17 TRP 426 HE1 -0.00 0.02 -0.09 -0.04 10.20 10.08 2budA17 TRP 426 HE3 0.02 0.04 -0.39 -0.04 7.59 7.22 2budA17 TRP 426 HZ2 -0.10 0.01 -0.07 -0.04 7.44 7.24 2budA17 TRP 426 HZ3 -0.07 -0.08 -0.13 -0.04 7.13 6.82 2budA17 TRP 426 HH2 -0.07 0.01 -0.10 -0.04 7.19 6.99 2budA17 VAL 427 H 0.21 0.45 0.17 -0.55 8.24 8.51 2budA17 VAL 427 HA 0.12 0.13 0.92 -0.75 4.13 4.54 2budA17 VAL 427 HB 0.04 0.03 -0.01 -0.04 2.12 2.15 2budA17 VAL 427 HG13 0.08 0.04 -0.31 -0.04 0.97 0.73 2budA17 VAL 427 HG23 0.00 0.04 -0.04 -0.04 0.95 0.92 2budA17 GLY 428 H 0.01 0.15 0.18 -0.55 8.43 8.22 2budA17 GLY 428 HA2 -0.27 0.02 0.42 -0.51 4.01 3.67 2budA17 GLY 428 HA3 -0.01 0.21 0.61 -0.51 4.01 4.31 2budA17 ARG 429 H 0.02 0.35 0.34 -0.55 8.46 8.62 2budA17 ARG 429 HA -0.21 0.09 0.45 -0.75 4.34 3.92 2budA17 ARG 429 HB2 0.06 0.07 0.15 -0.04 1.90 2.14 2budA17 ARG 429 HB3 0.19 -0.05 0.12 -0.04 1.80 2.02 2budA17 ARG 429 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 2budA17 ARG 429 HG3 0.03 0.05 -0.14 -0.04 1.67 1.57 2budA17 ARG 429 HD2 -0.25 0.03 0.19 -0.04 3.22 3.15 2budA17 ARG 429 HD3 -0.59 -0.00 -0.00 -0.04 3.22 2.58 2budA17 HIS 430 H -0.05 -0.04 -0.34 -0.55 8.41 7.44 2budA17 HIS 430 HA 0.00 0.09 0.35 -0.75 4.63 4.32 2budA17 HIS 430 HB2 0.03 0.02 -0.08 -0.04 3.26 3.18 2budA17 HIS 430 HB3 0.02 0.05 0.05 -0.04 3.20 3.27 2budA17 HIS 430 HD2 0.03 0.04 0.00 -0.04 6.97 7.00 2budA17 HIS 430 HE1 0.05 0.00 0.03 -0.04 7.75 7.78 2budA17 ARG 431 H 0.02 0.23 -0.45 -0.55 8.46 7.71 2budA17 ARG 431 HA 0.05 0.13 0.58 -0.75 4.34 4.35 2budA17 ARG 431 HB2 0.01 0.07 0.03 -0.04 1.90 1.97 2budA17 ARG 431 HB3 0.04 0.14 0.08 -0.04 1.80 2.02 2budA17 ARG 431 HG2 0.04 0.06 -0.06 -0.04 1.67 1.68 2budA17 ARG 431 HG3 -0.02 -0.13 0.04 -0.04 1.67 1.52 2budA17 ARG 431 HD2 0.02 -0.22 0.11 -0.04 3.22 3.09 2budA17 ARG 431 HD3 0.05 0.11 0.01 -0.04 3.22 3.35 2budA17 ILE 432 H -0.02 0.12 -0.09 -0.55 8.25 7.71 2budA17 ILE 432 HA 0.04 0.43 0.87 -0.75 4.18 4.77 2budA17 ILE 432 HB -0.20 -0.05 0.11 -0.04 1.89 1.71 2budA17 ILE 432 HG12 -0.04 0.04 -0.19 -0.04 1.49 1.27 2budA17 ILE 432 HG13 -0.05 -0.05 -0.13 -0.04 1.21 0.93 2budA17 ILE 432 HG23 -0.01 -0.04 -0.13 -0.04 0.93 0.70 2budA17 ILE 432 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.59 2budA17 SER 433 H 0.09 0.47 0.27 -0.55 8.46 8.74 2budA17 SER 433 HA 0.01 0.04 0.58 -0.75 4.49 4.37 2budA17 SER 433 HB2 -0.02 0.10 -0.06 -0.04 3.95 3.93 2budA17 SER 433 HB3 -0.04 -0.16 0.07 -0.04 3.93 3.76 2budA17 ASP 434 H -0.02 0.20 0.11 -0.55 8.40 8.14 2budA17 ASP 434 HA -0.11 0.09 0.49 -0.75 4.63 4.34 2budA17 ASP 434 HB2 -0.13 0.02 0.19 -0.04 2.71 2.75 2budA17 ASP 434 HB3 -0.09 0.02 0.10 -0.04 2.70 2.69 2budA17 ASN 435 H -0.19 0.20 -1.11 -0.55 8.53 6.90 2budA17 ASN 435 HA -0.40 0.12 0.72 -0.75 4.76 4.45 2budA17 ASN 435 HB2 -0.12 0.03 -0.05 -0.04 2.88 2.70 2budA17 ASN 435 HB3 -0.15 -0.11 -0.01 -0.04 2.79 2.48 2budA17 ASN 435 HD21 -0.08 0.00 -0.13 -0.04 7.03 6.78 2budA17 ASN 435 HD22 -0.07 0.04 -0.12 -0.04 7.74 7.55 2budA17 ALA 436 H -0.45 0.17 0.09 -0.55 8.40 7.66 2budA17 ALA 436 HA -0.16 0.17 0.38 -0.75 4.34 3.98 2budA17 ALA 436 HB3 -0.08 0.02 0.03 -0.04 1.41 1.34 2budA17 ASP 437 H -0.12 0.06 -0.07 -0.55 8.40 7.73 2budA17 ASP 437 HA -0.04 0.04 0.39 -0.75 4.63 4.27 2budA17 ASP 437 HB2 -0.07 -0.02 0.02 -0.04 2.71 2.61 2budA17 ASP 437 HB3 -0.04 0.07 0.01 -0.04 2.70 2.70 2budA17 ASP 438 H -0.08 0.00 -0.55 -0.55 8.40 7.22 2budA17 ASP 438 HA -0.03 0.12 0.48 -0.75 4.63 4.45 2budA17 ASP 438 HB2 -0.06 0.02 0.05 -0.04 2.71 2.68 2budA17 ASP 438 HB3 -0.03 0.06 0.14 -0.04 2.70 2.83 2budA17 LEU 439 H -0.03 0.28 -0.89 -0.55 8.37 7.19 2budA17 LEU 439 HA 0.01 0.18 0.64 -0.75 4.35 4.42 2budA17 LEU 439 HB2 -0.00 0.01 0.13 -0.04 1.64 1.74 2budA17 LEU 439 HB3 0.02 -0.04 0.01 -0.04 1.64 1.60 2budA17 LEU 439 HG -0.03 0.06 -0.61 -0.04 1.64 1.02 2budA17 LEU 439 HD13 0.06 -0.07 -0.17 -0.04 0.93 0.71 2budA17 LEU 439 HD23 0.03 0.08 -0.02 -0.04 0.89 0.93 2budA17 GLY 440 H -0.00 0.25 0.15 -0.55 8.43 8.28 2budA17 GLY 440 HA2 -0.00 0.17 0.39 -0.51 4.01 4.06 2budA17 GLY 440 HA3 -0.01 0.09 0.51 -0.51 4.01 4.10 2budA17 GLY 441 H -0.01 0.18 0.13 -0.55 8.43 8.18 2budA17 GLY 441 HA2 -0.01 0.11 0.46 -0.51 4.01 4.06 2budA17 GLY 441 HA3 -0.01 -0.04 0.27 -0.51 4.01 3.72 2budA17 ILE 442 H -0.00 0.23 0.17 -0.55 8.25 8.09 2budA17 ILE 442 HA 0.00 0.15 0.97 -0.75 4.18 4.55 2budA17 ILE 442 HB 0.01 0.01 0.15 -0.04 1.89 2.02 2budA17 ILE 442 HG12 0.02 -0.11 -0.32 -0.04 1.49 1.04 2budA17 ILE 442 HG13 0.03 0.01 -0.05 -0.04 1.21 1.16 2budA17 ILE 442 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 2budA17 ILE 442 HD13 0.09 0.06 -0.08 -0.04 0.88 0.90 2budA17 THR 443 H -0.09 0.19 0.14 -0.55 8.28 7.97 2budA17 THR 443 HA -0.12 -0.10 0.34 -0.75 4.39 3.75 2budA17 THR 443 HB -0.02 0.06 0.06 -0.04 4.32 4.38 2budA17 THR 443 HG23 0.02 0.08 -0.13 -0.04 1.22 1.15 2budA17 VAL 444 H -0.03 0.16 -0.63 -0.55 8.24 7.20 2budA17 VAL 444 HA -0.00 0.03 0.61 -0.75 4.13 4.01 2budA17 VAL 444 HB -0.00 -0.09 -0.02 -0.04 2.12 1.97 2budA17 VAL 444 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 2budA17 VAL 444 HG23 0.00 0.10 -0.07 -0.04 0.95 0.95 2budA17 LEU 445 H -0.00 0.13 0.03 -0.55 8.37 7.98 2budA17 LEU 445 HA -0.00 0.28 0.75 -0.75 4.35 4.62 2budA17 LEU 445 HB2 0.00 0.09 0.01 -0.04 1.64 1.70 2budA17 LEU 445 HB3 0.00 -0.07 0.09 -0.04 1.64 1.62 2budA17 LEU 445 HG 0.00 -0.23 -0.35 -0.04 1.64 1.02 2budA17 LEU 445 HD13 0.00 0.02 -0.18 -0.04 0.93 0.73 2budA17 LEU 445 HD23 0.01 0.06 -0.01 -0.04 0.89 0.91 2budA17 PRO 446 HA -0.00 0.06 0.40 -0.51 4.44 4.39 2budA17 PRO 446 HB2 -0.00 0.03 0.24 -0.04 2.28 2.51 2budA17 PRO 446 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.06 2budA17 PRO 446 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2budA17 PRO 446 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.99 2budA17 PRO 446 HD2 -0.00 0.13 0.08 -0.04 3.68 3.85 2budA17 PRO 446 HD3 -0.00 0.31 0.24 -0.04 3.65 4.15 2budA17 ALA 447 H 0.00 0.53 -0.22 -0.55 8.40 8.16 2budA17 ALA 447 HA 0.00 0.09 0.45 -0.75 4.34 4.13 2budA17 ALA 447 HB3 0.00 0.02 -0.09 -0.04 1.41 1.30 2budA17 PRO 448 HA 0.00 0.13 0.44 -0.51 4.44 4.51 2budA17 PRO 448 HB2 0.00 -0.08 0.05 -0.04 2.28 2.21 2budA17 PRO 448 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2budA17 PRO 448 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2budA17 PRO 448 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 2budA17 PRO 448 HD2 0.00 0.11 0.10 -0.04 3.68 3.85 2budA17 PRO 448 HD3 0.00 0.05 0.12 -0.04 3.65 3.78 2budA17 PRO 449 HA 0.00 0.13 0.43 -0.51 4.44 4.50 2budA17 PRO 449 HB2 0.00 0.02 0.20 -0.04 2.28 2.46 2budA17 PRO 449 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2budA17 PRO 449 HG2 0.00 0.14 0.04 -0.04 2.03 2.17 2budA17 PRO 449 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2budA17 PRO 449 HD2 0.00 0.07 0.17 -0.04 3.68 3.89 2budA17 PRO 449 HD3 0.00 0.19 0.24 -0.04 3.65 4.04 2budA17 LEU 450 H 0.00 0.45 -0.76 -0.55 8.37 7.52 2budA17 LEU 450 HA 0.00 -0.02 0.21 -0.75 4.35 3.79 2budA17 LEU 450 HB2 0.00 0.12 -0.17 -0.04 1.64 1.56 2budA17 LEU 450 HB3 0.00 -0.04 0.20 -0.04 1.64 1.76 2budA17 LEU 450 HG 0.00 -0.02 0.03 -0.04 1.64 1.62 2budA17 LEU 450 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 2budA17 LEU 450 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2budA17 ALA 451 H 0.00 0.03 -0.49 -0.55 8.40 7.40 2budA17 ALA 451 HA 0.00 0.05 0.40 -0.75 4.34 4.03 2budA17 ALA 451 HB3 0.00 0.07 -0.08 -0.04 1.41 1.36 2budA17 PRO 452 HA 0.00 -0.01 0.44 -0.51 4.44 4.37 2budA17 PRO 452 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 2budA17 PRO 452 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2budA17 PRO 452 HG2 0.00 0.05 0.11 -0.04 2.03 2.16 2budA17 PRO 452 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2budA17 PRO 452 HD2 0.00 0.15 0.20 -0.04 3.68 3.99 2budA17 PRO 452 HD3 0.00 0.11 0.11 -0.04 3.65 3.82 2budA17 ASP 453 H 0.00 0.07 0.09 -0.55 8.40 8.01 2budA17 ASP 453 HA 0.00 0.09 0.40 -0.75 4.63 4.37 2budA17 ASP 453 HB2 0.00 0.19 -0.28 -0.04 2.71 2.59 2budA17 ASP 453 HB3 0.00 -0.02 0.06 -0.04 2.70 2.71 2budA17 GLN 454 H 0.00 0.06 0.03 -0.55 8.47 8.02 2budA17 GLN 454 HA 0.01 0.13 0.26 -0.75 4.36 4.01 2budA17 GLN 454 HB2 0.01 0.05 0.09 -0.04 2.15 2.26 2budA17 GLN 454 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 2budA17 GLN 454 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 2budA17 GLN 454 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 2budA17 GLN 454 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2budA17 GLN 454 HE22 0.00 0.01 0.01 -0.04 7.69 7.68