============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 42 0.900 -0.945 -17.868 1.489 -99.200 -91.000 PHE 46 1.000 -8.551 -7.056 0.718 -99.200 -91.000 HIS 59 0.900 -8.224 2.265 -3.903 -99.200 -91.000 PHE 77 1.000 -4.717 2.649 -13.853 -99.200 -91.000 PHE 96 1.000 -2.291 -11.584 -1.620 -99.200 -91.000 HIS 105 0.900 -1.298 -13.501 -13.274 -99.200 -91.000 PHE 149 1.000 -9.337 11.449 5.861 -99.200 -91.000 HIS 161 0.900 -12.773 -7.821 4.810 -99.200 -91.000 HIS 164 0.900 -14.599 6.103 -2.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bprA20 SER 381 H -0.00 0.01 0.06 -0.55 8.46 7.98 2bprA20 SER 381 HA -0.00 -0.06 0.12 -0.75 4.49 3.79 2bprA20 SER 381 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.88 2bprA20 SER 381 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.88 2bprA20 ILE 382 H -0.00 0.10 0.09 -0.55 8.25 7.88 2bprA20 ILE 382 HA -0.00 0.23 0.76 -0.75 4.18 4.41 2bprA20 ILE 382 HB -0.00 -0.00 0.06 -0.04 1.89 1.91 2bprA20 ILE 382 HG12 -0.00 0.01 0.05 -0.04 1.49 1.51 2bprA20 ILE 382 HG13 -0.00 0.04 0.13 -0.04 1.21 1.34 2bprA20 ILE 382 HG23 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2bprA20 ILE 382 HD13 -0.00 0.00 0.02 -0.04 0.88 0.86 2bprA20 GLU 383 H -0.00 -0.05 -0.19 -0.55 8.60 7.81 2bprA20 GLU 383 HA -0.00 0.19 0.68 -0.75 4.29 4.40 2bprA20 GLU 383 HB2 -0.00 -0.06 0.12 -0.04 2.09 2.11 2bprA20 GLU 383 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2bprA20 GLU 383 HG2 -0.00 0.09 0.03 -0.04 2.34 2.41 2bprA20 GLU 383 HG3 -0.00 -0.04 -0.41 -0.04 2.34 1.85 2bprA20 GLY 384 H -0.00 0.34 -0.03 -0.55 8.43 8.19 2bprA20 GLY 384 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 2bprA20 GLY 384 HA3 -0.01 0.03 0.34 -0.51 4.01 3.87 2bprA20 ARG 385 H -0.01 0.19 0.06 -0.55 8.46 8.15 2bprA20 ARG 385 HA -0.00 0.23 0.68 -0.75 4.34 4.48 2bprA20 ARG 385 HB2 -0.01 0.00 0.05 -0.04 1.90 1.91 2bprA20 ARG 385 HB3 -0.01 0.05 0.14 -0.04 1.80 1.95 2bprA20 ARG 385 HG2 -0.00 -0.11 -0.40 -0.04 1.67 1.11 2bprA20 ARG 385 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.58 2bprA20 ARG 385 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2bprA20 ARG 385 HD3 -0.00 0.18 0.03 -0.04 3.22 3.39 2bprA20 VAL 386 H -0.01 0.08 -0.07 -0.55 8.24 7.69 2bprA20 VAL 386 HA -0.01 0.22 0.65 -0.75 4.13 4.23 2bprA20 VAL 386 HB -0.01 -0.04 0.10 -0.04 2.12 2.14 2bprA20 VAL 386 HG13 -0.01 0.02 0.07 -0.04 0.97 1.01 2bprA20 VAL 386 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 2bprA20 LYS 387 H -0.00 0.03 -0.20 -0.55 8.42 7.69 2bprA20 LYS 387 HA -0.00 0.19 0.52 -0.75 4.32 4.28 2bprA20 LYS 387 HB2 -0.00 0.07 -0.34 -0.04 1.87 1.55 2bprA20 LYS 387 HB3 -0.00 -0.08 -0.02 -0.04 1.79 1.65 2bprA20 LYS 387 HG2 -0.00 -0.04 -0.22 -0.04 1.46 1.16 2bprA20 LYS 387 HG3 -0.00 0.11 -0.01 -0.04 1.46 1.52 2bprA20 LYS 387 HD2 -0.00 -0.05 -0.14 -0.04 1.69 1.46 2bprA20 LYS 387 HD3 -0.00 -0.07 -0.04 -0.04 1.68 1.52 2bprA20 LYS 387 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 2bprA20 LYS 387 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 2bprA20 ASP 388 H -0.00 0.26 -0.13 -0.55 8.40 7.98 2bprA20 ASP 388 HA -0.00 0.06 0.46 -0.75 4.63 4.40 2bprA20 ASP 388 HB2 -0.00 0.16 -0.18 -0.04 2.71 2.65 2bprA20 ASP 388 HB3 -0.00 0.00 0.00 -0.04 2.70 2.66 2bprA20 VAL 389 H 0.00 0.20 -0.07 -0.55 8.24 7.82 2bprA20 VAL 389 HA 0.00 0.30 0.97 -0.75 4.13 4.65 2bprA20 VAL 389 HB 0.00 -0.04 0.18 -0.04 2.12 2.22 2bprA20 VAL 389 HG13 0.00 0.04 0.09 -0.04 0.97 1.06 2bprA20 VAL 389 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 2bprA20 LEU 390 H 0.00 0.02 -0.07 -0.55 8.37 7.77 2bprA20 LEU 390 HA 0.00 0.25 0.59 -0.75 4.35 4.45 2bprA20 LEU 390 HB2 0.00 -0.06 0.03 -0.04 1.64 1.57 2bprA20 LEU 390 HB3 0.00 0.05 0.01 -0.04 1.64 1.66 2bprA20 LEU 390 HG 0.00 -0.13 -0.43 -0.04 1.64 1.03 2bprA20 LEU 390 HD13 0.00 0.01 -0.03 -0.04 0.93 0.86 2bprA20 LEU 390 HD23 0.00 0.05 0.10 -0.04 0.89 1.01 2bprA20 LEU 391 H 0.00 0.09 0.05 -0.55 8.37 7.97 2bprA20 LEU 391 HA 0.00 0.27 0.79 -0.75 4.35 4.66 2bprA20 LEU 391 HB2 0.00 0.03 0.19 -0.04 1.64 1.82 2bprA20 LEU 391 HB3 0.00 0.06 0.05 -0.04 1.64 1.71 2bprA20 LEU 391 HG 0.00 -0.05 -0.02 -0.04 1.64 1.53 2bprA20 LEU 391 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 2bprA20 LEU 391 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2bprA20 LEU 392 H 0.00 0.08 -0.54 -0.55 8.37 7.37 2bprA20 LEU 392 HA 0.01 0.09 0.47 -0.75 4.35 4.16 2bprA20 LEU 392 HB2 0.00 0.16 0.25 -0.04 1.64 2.02 2bprA20 LEU 392 HB3 0.00 -0.10 0.06 -0.04 1.64 1.56 2bprA20 LEU 392 HG 0.00 -0.10 -0.42 -0.04 1.64 1.09 2bprA20 LEU 392 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 2bprA20 LEU 392 HD23 0.00 0.03 0.08 -0.04 0.89 0.97 2bprA20 ASP 393 H 0.01 0.22 -0.16 -0.55 8.40 7.92 2bprA20 ASP 393 HA 0.01 0.22 0.76 -0.75 4.63 4.86 2bprA20 ASP 393 HB2 0.01 0.02 -0.01 -0.04 2.71 2.68 2bprA20 ASP 393 HB3 0.01 -0.00 0.15 -0.04 2.70 2.81 2bprA20 VAL 394 H 0.01 0.27 -0.54 -0.55 8.24 7.43 2bprA20 VAL 394 HA 0.01 0.12 0.86 -0.75 4.13 4.37 2bprA20 VAL 394 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 2bprA20 VAL 394 HG13 0.01 -0.07 -0.42 -0.04 0.97 0.45 2bprA20 VAL 394 HG23 0.00 0.05 -0.08 -0.04 0.95 0.89 2bprA20 THR 395 H 0.01 0.44 0.18 -0.55 8.28 8.36 2bprA20 THR 395 HA 0.01 0.11 0.28 -0.75 4.39 4.04 2bprA20 THR 395 HB -0.01 -0.01 -0.05 -0.04 4.32 4.21 2bprA20 THR 395 HG23 0.01 0.05 -0.05 -0.04 1.22 1.19 2bprA20 PRO 396 HA 0.00 0.19 -0.14 -0.51 4.44 3.98 2bprA20 PRO 396 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 2bprA20 PRO 396 HB3 0.01 0.09 0.01 -0.04 2.02 2.09 2bprA20 PRO 396 HG2 0.01 0.01 -0.09 -0.04 2.03 1.92 2bprA20 PRO 396 HG3 0.01 0.09 -0.01 -0.04 2.03 2.08 2bprA20 PRO 396 HD2 0.00 0.03 0.05 -0.04 3.68 3.73 2bprA20 PRO 396 HD3 0.01 0.17 0.12 -0.04 3.65 3.91 2bprA20 LEU 397 H -0.01 -0.04 -0.45 -0.55 8.37 7.33 2bprA20 LEU 397 HA -0.01 0.08 0.56 -0.75 4.35 4.23 2bprA20 LEU 397 HB2 -0.00 -0.16 -0.47 -0.04 1.64 0.97 2bprA20 LEU 397 HB3 -0.01 0.30 -0.15 -0.04 1.64 1.74 2bprA20 LEU 397 HG -0.00 0.09 0.12 -0.04 1.64 1.81 2bprA20 LEU 397 HD13 -0.00 -0.00 -0.14 -0.04 0.93 0.74 2bprA20 LEU 397 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.76 2bprA20 SER 398 H -0.01 -0.11 -0.09 -0.55 8.46 7.69 2bprA20 SER 398 HA -0.02 -0.35 0.49 -0.75 4.49 3.85 2bprA20 SER 398 HB2 -0.02 0.22 0.23 -0.04 3.95 4.33 2bprA20 SER 398 HB3 -0.02 0.04 0.18 -0.04 3.93 4.09 2bprA20 LEU 399 H -0.04 0.15 0.40 -0.55 8.37 8.33 2bprA20 LEU 399 HA -0.02 0.17 0.76 -0.75 4.35 4.51 2bprA20 LEU 399 HB2 -0.08 -0.08 0.15 -0.04 1.64 1.59 2bprA20 LEU 399 HB3 -0.03 -0.02 0.06 -0.04 1.64 1.61 2bprA20 LEU 399 HG -0.05 -0.04 -0.12 -0.04 1.64 1.39 2bprA20 LEU 399 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 2bprA20 LEU 399 HD23 -0.01 0.00 -0.26 -0.04 0.89 0.59 2bprA20 GLY 400 H -0.02 0.12 0.01 -0.55 8.43 8.00 2bprA20 GLY 400 HA2 -0.03 -0.09 0.40 -0.51 4.01 3.78 2bprA20 GLY 400 HA3 -0.03 0.13 0.03 -0.51 4.01 3.63 2bprA20 ILE 401 H -0.03 0.29 0.07 -0.55 8.25 8.03 2bprA20 ILE 401 HA -0.02 -0.14 0.43 -0.75 4.18 3.70 2bprA20 ILE 401 HB -0.11 0.05 -0.08 -0.04 1.89 1.71 2bprA20 ILE 401 HG12 -0.08 0.05 0.01 -0.04 1.49 1.42 2bprA20 ILE 401 HG13 -0.34 0.07 -0.02 -0.04 1.21 0.87 2bprA20 ILE 401 HG23 0.06 0.04 -0.04 -0.04 0.93 0.94 2bprA20 ILE 401 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 2bprA20 GLU 402 H -0.19 0.31 0.26 -0.55 8.60 8.43 2bprA20 GLU 402 HA -0.14 0.13 0.75 -0.75 4.29 4.28 2bprA20 GLU 402 HB2 -0.23 0.03 0.13 -0.04 2.09 1.98 2bprA20 GLU 402 HB3 -0.62 -0.01 0.16 -0.04 1.99 1.48 2bprA20 GLU 402 HG2 -0.17 0.02 -0.20 -0.04 2.34 1.95 2bprA20 GLU 402 HG3 -0.12 0.05 0.01 -0.04 2.34 2.23 2bprA20 THR 403 H -0.10 0.53 0.28 -0.55 8.28 8.45 2bprA20 THR 403 HA -0.06 0.24 0.79 -0.75 4.39 4.61 2bprA20 THR 403 HB -0.03 -0.06 0.09 -0.04 4.32 4.28 2bprA20 THR 403 HG23 -0.07 0.07 -0.24 -0.04 1.22 0.93 2bprA20 MET 404 H -0.01 0.21 0.13 -0.55 8.47 8.26 2bprA20 MET 404 HA 0.05 0.06 0.34 -0.75 4.52 4.22 2bprA20 MET 404 HB2 0.02 -0.00 0.12 -0.04 2.15 2.25 2bprA20 MET 404 HB3 0.05 -0.12 0.07 -0.04 2.03 1.99 2bprA20 MET 404 HG2 0.01 0.12 0.17 -0.04 2.63 2.89 2bprA20 MET 404 HG3 0.02 -0.27 0.14 -0.04 2.56 2.41 2bprA20 MET 404 HE3 0.06 0.08 0.09 -0.04 2.10 2.28 2bprA20 GLY 405 H 0.23 0.15 0.18 -0.55 8.43 8.44 2bprA20 GLY 405 HA2 -0.06 -0.00 0.39 -0.51 4.01 3.82 2bprA20 GLY 405 HA3 -0.06 0.18 0.74 -0.51 4.01 4.36 2bprA20 GLY 406 H -0.02 0.32 -0.10 -0.55 8.43 8.08 2bprA20 GLY 406 HA2 -0.05 0.08 0.29 -0.51 4.01 3.82 2bprA20 GLY 406 HA3 -0.16 0.17 0.88 -0.51 4.01 4.39 2bprA20 VAL 407 H -0.06 0.26 0.04 -0.55 8.24 7.93 2bprA20 VAL 407 HA -0.06 0.05 0.69 -0.75 4.13 4.06 2bprA20 VAL 407 HB -0.04 0.02 -0.21 -0.04 2.12 1.85 2bprA20 VAL 407 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 2bprA20 VAL 407 HG23 -0.06 -0.02 -0.25 -0.04 0.95 0.58 2bprA20 MET 408 H -0.05 0.14 -0.08 -0.55 8.47 7.94 2bprA20 MET 408 HA -0.06 0.26 0.70 -0.75 4.52 4.67 2bprA20 MET 408 HB2 -0.05 -0.08 -0.23 -0.04 2.15 1.75 2bprA20 MET 408 HB3 -0.04 0.22 0.01 -0.04 2.03 2.19 2bprA20 MET 408 HG2 -0.04 0.20 -0.29 -0.04 2.63 2.46 2bprA20 MET 408 HG3 -0.04 -0.02 -0.20 -0.04 2.56 2.26 2bprA20 MET 408 HE3 -0.03 0.02 -0.59 -0.04 2.10 1.46 2bprA20 THR 409 H -0.05 0.48 -0.06 -0.55 8.28 8.10 2bprA20 THR 409 HA -0.02 0.06 0.71 -0.75 4.39 4.39 2bprA20 THR 409 HB -0.03 0.05 0.01 -0.04 4.32 4.32 2bprA20 THR 409 HG23 0.02 0.03 -0.09 -0.04 1.22 1.13 2bprA20 THR 410 H -0.01 0.09 0.08 -0.55 8.28 7.89 2bprA20 THR 410 HA -0.02 0.25 0.28 -0.75 4.39 4.14 2bprA20 THR 410 HB -0.03 -0.04 -0.27 -0.04 4.32 3.94 2bprA20 THR 410 HG23 -0.02 0.05 0.05 -0.04 1.22 1.25 2bprA20 LEU 411 H -0.05 0.28 -0.49 -0.55 8.37 7.56 2bprA20 LEU 411 HA 0.08 0.22 0.59 -0.75 4.35 4.48 2bprA20 LEU 411 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 2bprA20 LEU 411 HB3 -0.09 -0.09 0.06 -0.04 1.64 1.47 2bprA20 LEU 411 HG -0.33 -0.00 -0.28 -0.04 1.64 0.98 2bprA20 LEU 411 HD13 0.49 0.03 -0.00 -0.04 0.93 1.40 2bprA20 LEU 411 HD23 0.18 -0.01 -0.12 -0.04 0.89 0.91 2bprA20 ILE 412 H -0.19 0.19 0.15 -0.55 8.25 7.86 2bprA20 ILE 412 HA -0.25 0.20 0.40 -0.75 4.18 3.78 2bprA20 ILE 412 HB -1.55 0.12 -0.13 -0.04 1.89 0.29 2bprA20 ILE 412 HG12 -0.11 0.03 -0.03 -0.04 1.49 1.33 2bprA20 ILE 412 HG13 -0.11 0.04 0.05 -0.04 1.21 1.15 2bprA20 ILE 412 HG23 -0.30 -0.03 -0.16 -0.04 0.93 0.40 2bprA20 ILE 412 HD13 0.13 -0.00 -0.12 -0.04 0.88 0.85 2bprA20 ALA 413 H -0.07 0.24 0.04 -0.55 8.40 8.06 2bprA20 ALA 413 HA -0.05 -0.16 0.75 -0.75 4.34 4.13 2bprA20 ALA 413 HB3 -0.03 0.08 -0.06 -0.04 1.41 1.36 2bprA20 LYS 414 H -0.02 0.16 0.15 -0.55 8.42 8.16 2bprA20 LYS 414 HA -0.01 0.05 0.48 -0.75 4.32 4.10 2bprA20 LYS 414 HB2 -0.01 0.07 -0.12 -0.04 1.87 1.77 2bprA20 LYS 414 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 2bprA20 LYS 414 HG2 -0.00 -0.02 -0.16 -0.04 1.46 1.24 2bprA20 LYS 414 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 2bprA20 LYS 414 HD2 -0.01 0.07 -0.12 -0.04 1.69 1.60 2bprA20 LYS 414 HD3 -0.01 0.07 -0.03 -0.04 1.68 1.67 2bprA20 LYS 414 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2bprA20 LYS 414 HE3 -0.00 0.13 -0.02 -0.04 2.99 3.06 2bprA20 ASN 415 H 0.00 0.13 0.09 -0.55 8.53 8.21 2bprA20 ASN 415 HA 0.01 0.01 0.25 -0.75 4.76 4.27 2bprA20 ASN 415 HB2 -0.00 0.16 0.25 -0.04 2.88 3.25 2bprA20 ASN 415 HB3 0.00 -0.01 0.18 -0.04 2.79 2.92 2bprA20 ASN 415 HD21 -0.00 0.07 -0.08 -0.04 7.03 6.98 2bprA20 ASN 415 HD22 -0.00 -0.03 -0.11 -0.04 7.74 7.55 2bprA20 THR 416 H 0.01 0.07 -0.15 -0.55 8.28 7.66 2bprA20 THR 416 HA 0.03 0.12 0.82 -0.75 4.39 4.61 2bprA20 THR 416 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 2bprA20 THR 416 HG23 0.08 0.02 0.02 -0.04 1.22 1.30 2bprA20 THR 417 H 0.04 0.21 0.02 -0.55 8.28 8.00 2bprA20 THR 417 HA 0.02 0.09 0.55 -0.75 4.39 4.30 2bprA20 THR 417 HB 0.02 0.16 -0.05 -0.04 4.32 4.42 2bprA20 THR 417 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.06 2bprA20 ILE 418 H 0.02 0.34 0.24 -0.55 8.25 8.30 2bprA20 ILE 418 HA 0.04 -0.02 0.14 -0.75 4.18 3.58 2bprA20 ILE 418 HB 0.03 0.10 -0.06 -0.04 1.89 1.91 2bprA20 ILE 418 HG12 0.02 0.09 -0.00 -0.04 1.49 1.55 2bprA20 ILE 418 HG13 0.02 0.05 -0.14 -0.04 1.21 1.09 2bprA20 ILE 418 HG23 0.02 -0.03 -0.25 -0.04 0.93 0.63 2bprA20 ILE 418 HD13 0.02 0.00 -0.22 -0.04 0.88 0.63 2bprA20 PRO 419 HA 0.03 0.09 0.14 -0.51 4.44 4.19 2bprA20 PRO 419 HB2 0.01 0.10 -0.04 -0.04 2.28 2.31 2bprA20 PRO 419 HB3 0.01 -0.16 -0.20 -0.04 2.02 1.63 2bprA20 PRO 419 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 2bprA20 PRO 419 HG3 0.00 -0.03 0.07 -0.04 2.03 2.04 2bprA20 PRO 419 HD2 0.01 0.10 0.31 -0.04 3.68 4.06 2bprA20 PRO 419 HD3 0.01 0.05 0.16 -0.04 3.65 3.83 2bprA20 THR 420 H 0.05 0.23 0.16 -0.55 8.28 8.17 2bprA20 THR 420 HA 0.07 0.26 0.83 -0.75 4.39 4.79 2bprA20 THR 420 HB 0.15 -0.04 -0.00 -0.04 4.32 4.39 2bprA20 THR 420 HG23 0.06 -0.02 -0.39 -0.04 1.22 0.83 2bprA20 LYS 421 H 0.11 0.17 0.10 -0.55 8.42 8.25 2bprA20 LYS 421 HA 0.09 0.21 0.77 -0.75 4.32 4.63 2bprA20 LYS 421 HB2 -0.01 0.13 -0.13 -0.04 1.87 1.82 2bprA20 LYS 421 HB3 -0.07 -0.02 0.03 -0.04 1.79 1.69 2bprA20 LYS 421 HG2 -0.07 -0.02 -0.04 -0.04 1.46 1.29 2bprA20 LYS 421 HG3 -0.14 -0.04 -0.19 -0.04 1.46 1.05 2bprA20 LYS 421 HD2 -0.03 0.10 -0.02 -0.04 1.69 1.70 2bprA20 LYS 421 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 2bprA20 LYS 421 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2bprA20 LYS 421 HE3 -0.08 -0.04 -0.13 -0.04 2.99 2.70 2bprA20 HIS 422 H 0.06 0.75 0.37 -0.55 8.41 9.05 2bprA20 HIS 422 HA -0.07 0.10 0.49 -0.75 4.63 4.41 2bprA20 HIS 422 HB2 0.28 -0.10 -0.16 -0.04 3.26 3.25 2bprA20 HIS 422 HB3 0.14 0.04 0.02 -0.04 3.20 3.36 2bprA20 HIS 422 HD2 0.08 -0.11 -0.01 -0.04 6.97 6.88 2bprA20 HIS 422 HE1 0.01 -0.02 0.08 -0.04 7.75 7.77 2bprA20 SER 423 H 0.06 0.18 0.18 -0.55 8.46 8.34 2bprA20 SER 423 HA -0.49 0.10 0.88 -0.75 4.49 4.23 2bprA20 SER 423 HB2 -0.08 0.02 0.13 -0.04 3.95 3.98 2bprA20 SER 423 HB3 -0.15 0.00 -0.11 -0.04 3.93 3.63 2bprA20 GLN 424 H -0.39 0.56 0.32 -0.55 8.47 8.41 2bprA20 GLN 424 HA -0.17 0.10 0.92 -0.75 4.36 4.45 2bprA20 GLN 424 HB2 0.30 0.02 -0.05 -0.04 2.15 2.37 2bprA20 GLN 424 HB3 0.18 -0.00 0.14 -0.04 2.02 2.29 2bprA20 GLN 424 HG2 -0.58 0.04 -0.12 -0.04 2.40 1.71 2bprA20 GLN 424 HG3 -0.05 -0.02 0.12 -0.04 2.39 2.40 2bprA20 GLN 424 HE21 0.22 -0.03 -0.01 -0.04 6.97 7.11 2bprA20 GLN 424 HE22 0.26 0.03 -0.01 -0.04 7.69 7.93 2bprA20 VAL 425 H -0.33 0.18 0.14 -0.55 8.24 7.68 2bprA20 VAL 425 HA -0.33 -0.04 1.00 -0.75 4.13 4.00 2bprA20 VAL 425 HB -0.19 -0.06 0.03 -0.04 2.12 1.85 2bprA20 VAL 425 HG13 -0.24 0.01 0.09 -0.04 0.97 0.80 2bprA20 VAL 425 HG23 -0.18 0.03 -0.21 -0.04 0.95 0.54 2bprA20 PHE 426 H -0.13 0.52 0.40 -0.55 8.34 8.58 2bprA20 PHE 426 HA -0.10 0.10 0.78 -0.75 4.62 4.64 2bprA20 PHE 426 HB2 0.07 0.02 0.14 -0.04 3.15 3.34 2bprA20 PHE 426 HB3 0.15 0.10 0.34 -0.04 3.06 3.61 2bprA20 PHE 426 HD2 0.23 -0.03 -0.03 -0.04 7.28 7.42 2bprA20 PHE 426 HE2 0.16 -0.02 -0.06 -0.04 7.38 7.42 2bprA20 PHE 426 HZ 0.15 0.05 -0.03 -0.04 7.32 7.45 2bprA20 SER 427 H 0.29 0.56 0.24 -0.55 8.46 9.01 2bprA20 SER 427 HA 0.08 0.07 0.62 -0.75 4.49 4.51 2bprA20 SER 427 HB2 0.07 -0.20 0.09 -0.04 3.95 3.86 2bprA20 SER 427 HB3 0.06 0.06 -0.38 -0.04 3.93 3.64 2bprA20 THR 428 H 0.05 0.00 0.11 -0.55 8.28 7.89 2bprA20 THR 428 HA 0.03 0.19 0.86 -0.75 4.39 4.72 2bprA20 THR 428 HB -0.01 -0.07 0.29 -0.04 4.32 4.48 2bprA20 THR 428 HG23 0.01 0.06 -0.01 -0.04 1.22 1.25 2bprA20 ALA 429 H -0.01 -0.00 0.21 -0.55 8.40 8.06 2bprA20 ALA 429 HA 0.03 0.23 0.79 -0.75 4.34 4.64 2bprA20 ALA 429 HB3 0.05 0.02 -0.36 -0.04 1.41 1.08 2bprA20 GLU 430 H -0.02 -0.38 0.28 -0.55 8.60 7.93 2bprA20 GLU 430 HA -0.01 0.25 0.72 -0.75 4.29 4.50 2bprA20 GLU 430 HB2 -0.11 0.12 0.06 -0.04 2.09 2.12 2bprA20 GLU 430 HB3 -0.05 -0.00 0.11 -0.04 1.99 2.00 2bprA20 GLU 430 HG2 -0.01 0.06 0.10 -0.04 2.34 2.45 2bprA20 GLU 430 HG3 -0.03 0.02 -0.39 -0.04 2.34 1.91 2bprA20 ASP 431 H -0.03 -0.25 0.22 -0.55 8.40 7.80 2bprA20 ASP 431 HA -0.01 -0.03 0.88 -0.75 4.63 4.71 2bprA20 ASP 431 HB2 -0.05 0.15 -0.09 -0.04 2.71 2.68 2bprA20 ASP 431 HB3 -0.03 -0.30 0.08 -0.04 2.70 2.40 2bprA20 ASN 432 H -0.01 0.14 0.14 -0.55 8.53 8.25 2bprA20 ASN 432 HA -0.00 0.14 0.67 -0.75 4.76 4.81 2bprA20 ASN 432 HB2 0.01 -0.23 -0.32 -0.04 2.88 2.29 2bprA20 ASN 432 HB3 0.00 0.58 0.02 -0.04 2.79 3.34 2bprA20 ASN 432 HD21 0.01 -0.29 0.07 -0.04 7.03 6.78 2bprA20 ASN 432 HD22 0.01 0.19 -0.03 -0.04 7.74 7.87 2bprA20 GLN 433 H -0.01 -0.21 -0.04 -0.55 8.47 7.67 2bprA20 GLN 433 HA -0.00 0.39 0.38 -0.75 4.36 4.38 2bprA20 GLN 433 HB2 -0.00 0.03 -0.15 -0.04 2.15 1.98 2bprA20 GLN 433 HB3 -0.01 -0.07 -0.03 -0.04 2.02 1.88 2bprA20 GLN 433 HG2 -0.01 0.00 -0.08 -0.04 2.40 2.27 2bprA20 GLN 433 HG3 -0.00 -0.03 0.08 -0.04 2.39 2.39 2bprA20 GLN 433 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 2bprA20 GLN 433 HE22 -0.00 0.07 -0.02 -0.04 7.69 7.69 2bprA20 SER 434 H -0.01 -0.30 -0.29 -0.55 8.46 7.32 2bprA20 SER 434 HA -0.01 -0.03 0.94 -0.75 4.49 4.63 2bprA20 SER 434 HB2 -0.01 0.18 -0.51 -0.04 3.95 3.57 2bprA20 SER 434 HB3 -0.01 -0.20 -0.11 -0.04 3.93 3.57 2bprA20 ALA 435 H -0.02 0.11 -0.07 -0.55 8.40 7.88 2bprA20 ALA 435 HA -0.02 0.28 0.68 -0.75 4.34 4.53 2bprA20 ALA 435 HB3 -0.03 -0.01 -0.23 -0.04 1.41 1.09 2bprA20 VAL 436 H -0.03 0.48 0.19 -0.55 8.24 8.33 2bprA20 VAL 436 HA -0.06 0.01 0.61 -0.75 4.13 3.94 2bprA20 VAL 436 HB -0.00 0.06 0.02 -0.04 2.12 2.15 2bprA20 VAL 436 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 2bprA20 VAL 436 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.74 2bprA20 THR 437 H -0.15 0.11 0.07 -0.55 8.28 7.76 2bprA20 THR 437 HA -0.13 0.17 0.77 -0.75 4.39 4.45 2bprA20 THR 437 HB -0.62 0.01 0.18 -0.04 4.32 3.85 2bprA20 THR 437 HG23 -0.13 0.02 -0.12 -0.04 1.22 0.96 2bprA20 ILE 438 H -0.05 0.34 0.09 -0.55 8.25 8.08 2bprA20 ILE 438 HA -0.03 0.11 0.66 -0.75 4.18 4.17 2bprA20 ILE 438 HB 0.10 -0.11 0.12 -0.04 1.89 1.96 2bprA20 ILE 438 HG12 0.02 0.03 -0.03 -0.04 1.49 1.47 2bprA20 ILE 438 HG13 0.04 0.01 -0.05 -0.04 1.21 1.17 2bprA20 ILE 438 HG23 0.07 0.04 -0.01 -0.04 0.93 0.99 2bprA20 ILE 438 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 2bprA20 HIS 439 H 0.02 0.45 -0.04 -0.55 8.41 8.30 2bprA20 HIS 439 HA -0.07 0.26 0.34 -0.75 4.63 4.41 2bprA20 HIS 439 HB2 -0.04 0.03 0.13 -0.04 3.26 3.34 2bprA20 HIS 439 HB3 -0.05 -0.03 -0.14 -0.04 3.20 2.94 2bprA20 HIS 439 HD2 -0.03 -0.12 -0.15 -0.04 6.97 6.63 2bprA20 HIS 439 HE1 0.05 0.02 0.05 -0.04 7.75 7.82 2bprA20 VAL 440 H 0.10 0.29 -0.41 -0.55 8.24 7.66 2bprA20 VAL 440 HA 0.05 -0.03 0.61 -0.75 4.13 4.00 2bprA20 VAL 440 HB 0.05 0.16 0.09 -0.04 2.12 2.39 2bprA20 VAL 440 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 2bprA20 VAL 440 HG23 0.09 -0.00 -0.07 -0.04 0.95 0.93 2bprA20 LEU 441 H -0.02 0.31 0.12 -0.55 8.37 8.23 2bprA20 LEU 441 HA -0.02 0.21 0.84 -0.75 4.35 4.63 2bprA20 LEU 441 HB2 -0.04 0.06 0.02 -0.04 1.64 1.64 2bprA20 LEU 441 HB3 -0.03 0.09 -0.06 -0.04 1.64 1.60 2bprA20 LEU 441 HG -0.08 -0.03 -0.02 -0.04 1.64 1.47 2bprA20 LEU 441 HD13 -0.07 -0.04 -0.20 -0.04 0.93 0.58 2bprA20 LEU 441 HD23 -0.06 0.00 -0.22 -0.04 0.89 0.57 2bprA20 GLN 442 H -0.01 0.40 -0.20 -0.55 8.47 8.12 2bprA20 GLN 442 HA -0.01 0.08 0.70 -0.75 4.36 4.38 2bprA20 GLN 442 HB2 0.01 0.01 -0.22 -0.04 2.15 1.91 2bprA20 GLN 442 HB3 0.00 -0.12 -0.16 -0.04 2.02 1.70 2bprA20 GLN 442 HG2 -0.00 0.02 -0.24 -0.04 2.40 2.13 2bprA20 GLN 442 HG3 -0.00 -0.03 -0.20 -0.04 2.39 2.11 2bprA20 GLN 442 HE21 0.00 -0.02 -0.10 -0.04 6.97 6.82 2bprA20 GLN 442 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 2bprA20 GLY 443 H -0.02 0.35 -0.08 -0.55 8.43 8.14 2bprA20 GLY 443 HA2 -0.01 0.06 0.48 -0.51 4.01 4.02 2bprA20 GLY 443 HA3 -0.02 -0.16 0.25 -0.51 4.01 3.57 2bprA20 GLU 444 H -0.02 -0.01 0.02 -0.55 8.60 8.04 2bprA20 GLU 444 HA -0.02 0.35 0.90 -0.75 4.29 4.77 2bprA20 GLU 444 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.00 2bprA20 GLU 444 HB3 -0.02 -0.08 0.15 -0.04 1.99 2.00 2bprA20 GLU 444 HG2 -0.01 0.21 0.14 -0.04 2.34 2.64 2bprA20 GLU 444 HG3 -0.01 -0.13 0.06 -0.04 2.34 2.21 2bprA20 ARG 445 H -0.02 0.12 0.03 -0.55 8.46 8.03 2bprA20 ARG 445 HA -0.02 0.20 0.61 -0.75 4.34 4.38 2bprA20 ARG 445 HB2 -0.02 0.12 -0.43 -0.04 1.90 1.54 2bprA20 ARG 445 HB3 -0.02 -0.09 0.10 -0.04 1.80 1.74 2bprA20 ARG 445 HG2 -0.02 -0.05 0.09 -0.04 1.67 1.66 2bprA20 ARG 445 HG3 -0.01 0.04 0.12 -0.04 1.67 1.78 2bprA20 ARG 445 HD2 -0.01 0.05 0.00 -0.04 3.22 3.21 2bprA20 ARG 445 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 2bprA20 LYS 446 H -0.02 0.05 0.13 -0.55 8.42 8.03 2bprA20 LYS 446 HA -0.03 0.03 0.46 -0.75 4.32 4.03 2bprA20 LYS 446 HB2 -0.02 0.01 0.06 -0.04 1.87 1.87 2bprA20 LYS 446 HB3 -0.03 -0.05 0.12 -0.04 1.79 1.79 2bprA20 LYS 446 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 2bprA20 LYS 446 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2bprA20 LYS 446 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2bprA20 LYS 446 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 2bprA20 LYS 446 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2bprA20 LYS 446 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2bprA20 ARG 447 H -0.04 0.09 0.11 -0.55 8.46 8.06 2bprA20 ARG 447 HA -0.05 0.07 0.40 -0.75 4.34 4.01 2bprA20 ARG 447 HB2 -0.03 0.12 0.15 -0.04 1.90 2.10 2bprA20 ARG 447 HB3 -0.03 0.01 0.02 -0.04 1.80 1.75 2bprA20 ARG 447 HG2 -0.04 0.06 0.01 -0.04 1.67 1.67 2bprA20 ARG 447 HG3 -0.03 -0.09 -0.20 -0.04 1.67 1.32 2bprA20 ARG 447 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.07 2bprA20 ARG 447 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 2bprA20 ALA 448 H -0.06 0.32 0.09 -0.55 8.40 8.20 2bprA20 ALA 448 HA -0.04 0.05 0.31 -0.75 4.34 3.91 2bprA20 ALA 448 HB3 -0.06 0.02 -0.20 -0.04 1.41 1.13 2bprA20 ALA 449 H -0.03 0.61 0.22 -0.55 8.40 8.65 2bprA20 ALA 449 HA -0.03 0.18 0.51 -0.75 4.34 4.25 2bprA20 ALA 449 HB3 -0.02 0.02 -0.19 -0.04 1.41 1.17 2bprA20 ASP 450 H -0.03 0.11 -0.21 -0.55 8.40 7.73 2bprA20 ASP 450 HA -0.02 0.16 0.57 -0.75 4.63 4.59 2bprA20 ASP 450 HB2 -0.03 0.10 -0.01 -0.04 2.71 2.73 2bprA20 ASP 450 HB3 -0.03 -0.05 0.07 -0.04 2.70 2.66 2bprA20 ASN 451 H -0.02 0.10 -0.83 -0.55 8.53 7.23 2bprA20 ASN 451 HA -0.03 0.19 0.19 -0.75 4.76 4.35 2bprA20 ASN 451 HB2 -0.02 -0.01 0.02 -0.04 2.88 2.83 2bprA20 ASN 451 HB3 -0.03 0.05 -0.00 -0.04 2.79 2.78 2bprA20 ASN 451 HD21 -0.02 -0.00 -0.10 -0.04 7.03 6.86 2bprA20 ASN 451 HD22 -0.03 0.20 -0.17 -0.04 7.74 7.70 2bprA20 LYS 452 H -0.01 0.32 -0.28 -0.55 8.42 7.89 2bprA20 LYS 452 HA -0.00 0.10 0.71 -0.75 4.32 4.36 2bprA20 LYS 452 HB2 -0.01 1.51 0.41 -0.04 1.87 3.74 2bprA20 LYS 452 HB3 0.00 -0.18 0.07 -0.04 1.79 1.64 2bprA20 LYS 452 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.37 2bprA20 LYS 452 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 2bprA20 LYS 452 HD2 0.01 0.02 0.09 -0.04 1.69 1.76 2bprA20 LYS 452 HD3 0.01 -0.08 0.16 -0.04 1.68 1.73 2bprA20 LYS 452 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 2bprA20 LYS 452 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 2bprA20 SER 453 H 0.01 0.14 0.14 -0.55 8.46 8.19 2bprA20 SER 453 HA 0.00 0.18 0.53 -0.75 4.49 4.45 2bprA20 SER 453 HB2 0.02 0.06 0.07 -0.04 3.95 4.06 2bprA20 SER 453 HB3 0.03 0.00 0.19 -0.04 3.93 4.11 2bprA20 LEU 454 H 0.01 0.58 0.27 -0.55 8.37 8.68 2bprA20 LEU 454 HA 0.05 0.06 0.43 -0.75 4.35 4.14 2bprA20 LEU 454 HB2 0.02 -0.02 -0.54 -0.04 1.64 1.06 2bprA20 LEU 454 HB3 0.02 -0.14 -0.46 -0.04 1.64 1.03 2bprA20 LEU 454 HG 0.04 0.09 0.05 -0.04 1.64 1.77 2bprA20 LEU 454 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.73 2bprA20 LEU 454 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.87 2bprA20 GLY 455 H 0.03 -0.04 0.01 -0.55 8.43 7.90 2bprA20 GLY 455 HA2 0.04 0.01 0.30 -0.51 4.01 3.84 2bprA20 GLY 455 HA3 0.10 0.16 0.60 -0.51 4.01 4.36 2bprA20 GLN 456 H -0.73 0.06 0.12 -0.55 8.47 7.38 2bprA20 GLN 456 HA -0.11 0.06 0.30 -0.75 4.36 3.85 2bprA20 GLN 456 HB2 -0.18 0.16 0.04 -0.04 2.15 2.13 2bprA20 GLN 456 HB3 -0.41 -0.05 0.09 -0.04 2.02 1.60 2bprA20 GLN 456 HG2 -0.11 0.00 0.06 -0.04 2.40 2.31 2bprA20 GLN 456 HG3 -0.02 0.02 0.08 -0.04 2.39 2.43 2bprA20 GLN 456 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.93 2bprA20 GLN 456 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 2bprA20 PHE 457 H -0.08 0.58 0.18 -0.55 8.34 8.47 2bprA20 PHE 457 HA 0.00 0.24 0.82 -0.75 4.62 4.93 2bprA20 PHE 457 HB2 -0.00 0.02 0.12 -0.04 3.15 3.24 2bprA20 PHE 457 HB3 -0.00 -0.01 0.20 -0.04 3.06 3.21 2bprA20 PHE 457 HD2 0.01 0.06 0.04 -0.04 7.28 7.34 2bprA20 PHE 457 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2bprA20 PHE 457 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 2bprA20 ASN 458 H 0.17 0.22 0.18 -0.55 8.53 8.56 2bprA20 ASN 458 HA 0.01 0.05 0.77 -0.75 4.76 4.83 2bprA20 ASN 458 HB2 -0.01 0.04 -0.10 -0.04 2.88 2.77 2bprA20 ASN 458 HB3 -0.01 0.09 -0.23 -0.04 2.79 2.60 2bprA20 ASN 458 HD21 0.04 0.03 -0.26 -0.04 7.03 6.81 2bprA20 ASN 458 HD22 0.04 0.00 -0.10 -0.04 7.74 7.65 2bprA20 LEU 459 H -0.01 0.57 0.33 -0.55 8.37 8.71 2bprA20 LEU 459 HA 0.00 0.13 0.77 -0.75 4.35 4.50 2bprA20 LEU 459 HB2 0.00 -0.01 0.10 -0.04 1.64 1.70 2bprA20 LEU 459 HB3 -0.00 -0.12 0.15 -0.04 1.64 1.62 2bprA20 LEU 459 HG -0.00 0.02 -0.06 -0.04 1.64 1.56 2bprA20 LEU 459 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 2bprA20 LEU 459 HD23 -0.00 0.02 -0.35 -0.04 0.89 0.52 2bprA20 ASP 460 H -0.00 0.18 0.16 -0.55 8.40 8.19 2bprA20 ASP 460 HA -0.01 0.33 0.97 -0.75 4.63 5.17 2bprA20 ASP 460 HB2 -0.00 -0.04 0.01 -0.04 2.71 2.64 2bprA20 ASP 460 HB3 -0.00 0.01 -0.17 -0.04 2.70 2.50 2bprA20 GLY 461 H -0.01 0.23 0.25 -0.55 8.43 8.36 2bprA20 GLY 461 HA2 -0.01 0.01 0.44 -0.51 4.01 3.94 2bprA20 GLY 461 HA3 -0.00 0.12 0.57 -0.51 4.01 4.18 2bprA20 ILE 462 H -0.01 0.07 -0.34 -0.55 8.25 7.42 2bprA20 ILE 462 HA -0.00 0.26 0.65 -0.75 4.18 4.33 2bprA20 ILE 462 HB -0.00 -0.24 -0.69 -0.04 1.89 0.92 2bprA20 ILE 462 HG12 -0.00 0.14 -0.51 -0.04 1.49 1.07 2bprA20 ILE 462 HG13 -0.01 0.07 -0.89 -0.04 1.21 0.34 2bprA20 ILE 462 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 2bprA20 ILE 462 HD13 -0.00 -0.04 -0.38 -0.04 0.88 0.41 2bprA20 ASN 463 H -0.00 0.05 -0.42 -0.55 8.53 7.60 2bprA20 ASN 463 HA -0.00 -0.17 0.41 -0.75 4.76 4.24 2bprA20 ASN 463 HB2 -0.00 0.03 0.02 -0.04 2.88 2.89 2bprA20 ASN 463 HB3 -0.00 0.01 0.07 -0.04 2.79 2.82 2bprA20 ASN 463 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.04 2bprA20 ASN 463 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.71 2bprA20 PRO 464 HA -0.00 -0.04 0.36 -0.51 4.44 4.25 2bprA20 PRO 464 HB2 -0.00 0.03 0.19 -0.04 2.28 2.45 2bprA20 PRO 464 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 2bprA20 PRO 464 HG2 -0.00 0.04 0.16 -0.04 2.03 2.19 2bprA20 PRO 464 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 2bprA20 PRO 464 HD2 -0.00 0.12 0.26 -0.04 3.68 4.01 2bprA20 PRO 464 HD3 -0.00 0.15 0.08 -0.04 3.65 3.83 2bprA20 ALA 465 H -0.00 0.07 0.05 -0.55 8.40 7.97 2bprA20 ALA 465 HA -0.00 0.15 0.70 -0.75 4.34 4.44 2bprA20 ALA 465 HB3 0.00 0.06 -0.06 -0.04 1.41 1.37 2bprA20 PRO 466 HA -0.00 -0.51 0.26 -0.51 4.44 3.68 2bprA20 PRO 466 HB2 -0.00 0.13 0.04 -0.04 2.28 2.41 2bprA20 PRO 466 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.09 2bprA20 PRO 466 HG2 -0.00 0.11 -0.03 -0.04 2.03 2.07 2bprA20 PRO 466 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 2bprA20 PRO 466 HD2 -0.00 0.21 0.10 -0.04 3.68 3.96 2bprA20 PRO 466 HD3 -0.00 0.06 0.05 -0.04 3.65 3.72 2bprA20 ARG 467 H -0.01 -0.00 -0.21 -0.55 8.46 7.69 2bprA20 ARG 467 HA 0.00 -0.18 -0.06 -0.75 4.34 3.35 2bprA20 ARG 467 HB2 0.01 0.24 -0.28 -0.04 1.90 1.83 2bprA20 ARG 467 HB3 0.01 0.10 -0.10 -0.04 1.80 1.77 2bprA20 ARG 467 HG2 0.00 -0.07 -0.21 -0.04 1.67 1.35 2bprA20 ARG 467 HG3 0.00 0.05 -0.16 -0.04 1.67 1.53 2bprA20 ARG 467 HD2 0.01 0.06 -0.06 -0.04 3.22 3.19 2bprA20 ARG 467 HD3 0.01 -0.08 -0.24 -0.04 3.22 2.86 2bprA20 GLY 468 H 0.02 0.08 -0.24 -0.55 8.43 7.74 2bprA20 GLY 468 HA2 0.02 -0.13 0.32 -0.51 4.01 3.72 2bprA20 GLY 468 HA3 0.04 0.23 0.22 -0.51 4.01 3.99 2bprA20 MET 469 H 0.02 -0.11 0.19 -0.55 8.47 8.03 2bprA20 MET 469 HA 0.01 0.24 0.49 -0.75 4.52 4.51 2bprA20 MET 469 HB2 0.01 -0.11 -0.00 -0.04 2.15 2.01 2bprA20 MET 469 HB3 0.01 0.06 -0.04 -0.04 2.03 2.02 2bprA20 MET 469 HG2 0.01 0.15 -0.08 -0.04 2.63 2.66 2bprA20 MET 469 HG3 0.01 -0.09 0.07 -0.04 2.56 2.52 2bprA20 MET 469 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 2bprA20 PRO 470 HA 0.03 -0.15 0.19 -0.51 4.44 4.00 2bprA20 PRO 470 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 2bprA20 PRO 470 HB3 0.08 -0.05 -0.10 -0.04 2.02 1.91 2bprA20 PRO 470 HG2 0.06 0.02 0.06 -0.04 2.03 2.12 2bprA20 PRO 470 HG3 0.07 0.05 -0.10 -0.04 2.03 2.01 2bprA20 PRO 470 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2bprA20 PRO 470 HD3 0.03 0.25 0.56 -0.04 3.65 4.45 2bprA20 GLN 471 H 0.01 -0.07 0.12 -0.55 8.47 7.98 2bprA20 GLN 471 HA -0.03 0.22 0.85 -0.75 4.36 4.65 2bprA20 GLN 471 HB2 -0.00 -0.01 0.17 -0.04 2.15 2.26 2bprA20 GLN 471 HB3 -0.01 0.03 0.28 -0.04 2.02 2.28 2bprA20 GLN 471 HG2 -0.02 0.02 0.02 -0.04 2.40 2.39 2bprA20 GLN 471 HG3 -0.01 -0.07 -0.49 -0.04 2.39 1.78 2bprA20 GLN 471 HE21 -0.00 -0.04 -0.12 -0.04 6.97 6.76 2bprA20 GLN 471 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2bprA20 ILE 472 H -0.02 0.47 -0.02 -0.55 8.25 8.13 2bprA20 ILE 472 HA 0.00 -0.06 0.72 -0.75 4.18 4.09 2bprA20 ILE 472 HB 0.07 0.01 -0.11 -0.04 1.89 1.82 2bprA20 ILE 472 HG12 0.03 -0.17 -0.35 -0.04 1.49 0.95 2bprA20 ILE 472 HG13 0.04 -0.06 -0.18 -0.04 1.21 0.97 2bprA20 ILE 472 HG23 0.05 0.01 -0.31 -0.04 0.93 0.64 2bprA20 ILE 472 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2bprA20 GLU 473 H -0.02 0.20 0.08 -0.55 8.60 8.30 2bprA20 GLU 473 HA -0.11 -0.00 0.87 -0.75 4.29 4.30 2bprA20 GLU 473 HB2 -0.10 -0.00 -0.05 -0.04 2.09 1.90 2bprA20 GLU 473 HB3 -0.08 0.01 0.01 -0.04 1.99 1.89 2bprA20 GLU 473 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 2bprA20 GLU 473 HG3 -0.05 -0.02 -0.09 -0.04 2.34 2.14 2bprA20 VAL 474 H -0.12 0.30 0.16 -0.55 8.24 8.03 2bprA20 VAL 474 HA 0.03 0.09 1.07 -0.75 4.13 4.56 2bprA20 VAL 474 HB 0.24 0.23 0.28 -0.04 2.12 2.82 2bprA20 VAL 474 HG13 0.23 -0.03 -0.17 -0.04 0.97 0.95 2bprA20 VAL 474 HG23 0.21 0.00 -0.15 -0.04 0.95 0.98 2bprA20 THR 475 H -0.03 0.51 0.26 -0.55 8.28 8.48 2bprA20 THR 475 HA -0.41 0.12 1.00 -0.75 4.39 4.34 2bprA20 THR 475 HB -0.06 -0.01 -0.02 -0.04 4.32 4.19 2bprA20 THR 475 HG23 -0.20 0.03 -0.14 -0.04 1.22 0.88 2bprA20 PHE 476 H -0.89 0.64 0.39 -0.55 8.34 7.92 2bprA20 PHE 476 HA 0.06 0.10 0.95 -0.75 4.62 4.98 2bprA20 PHE 476 HB2 0.07 -0.05 -0.12 -0.04 3.15 3.00 2bprA20 PHE 476 HB3 0.07 -0.01 -0.13 -0.04 3.06 2.95 2bprA20 PHE 476 HD2 0.10 -0.07 -0.08 -0.04 7.28 7.18 2bprA20 PHE 476 HE2 0.12 0.00 -0.06 -0.04 7.38 7.39 2bprA20 PHE 476 HZ 0.06 0.05 -0.18 -0.04 7.32 7.20 2bprA20 ASP 477 H 0.21 0.35 0.06 -0.55 8.40 8.47 2bprA20 ASP 477 HA 0.14 0.20 0.84 -0.75 4.63 5.06 2bprA20 ASP 477 HB2 0.08 -0.07 -0.05 -0.04 2.71 2.63 2bprA20 ASP 477 HB3 0.19 0.15 0.26 -0.04 2.70 3.25 2bprA20 ILE 478 H 0.12 0.24 0.06 -0.55 8.25 8.13 2bprA20 ILE 478 HA 0.10 0.14 1.07 -0.75 4.18 4.73 2bprA20 ILE 478 HB 0.07 -0.05 -0.01 -0.04 1.89 1.86 2bprA20 ILE 478 HG12 0.05 -0.10 0.01 -0.04 1.49 1.40 2bprA20 ILE 478 HG13 0.06 -0.00 -0.39 -0.04 1.21 0.84 2bprA20 ILE 478 HG23 0.05 0.02 -0.05 -0.04 0.93 0.91 2bprA20 ILE 478 HD13 0.03 0.02 -0.16 -0.04 0.88 0.73 2bprA20 ASP 479 H 0.06 0.32 0.34 -0.55 8.40 8.57 2bprA20 ASP 479 HA 0.01 0.26 0.53 -0.75 4.63 4.68 2bprA20 ASP 479 HB2 0.02 -0.15 0.18 -0.04 2.71 2.72 2bprA20 ASP 479 HB3 -0.00 -0.06 0.21 -0.04 2.70 2.81 2bprA20 ALA 480 H 0.00 0.19 0.16 -0.55 8.40 8.21 2bprA20 ALA 480 HA 0.01 0.18 0.38 -0.75 4.34 4.17 2bprA20 ALA 480 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 2bprA20 ASP 481 H 0.01 -0.09 -0.24 -0.55 8.40 7.53 2bprA20 ASP 481 HA 0.01 0.20 0.63 -0.75 4.63 4.72 2bprA20 ASP 481 HB2 0.01 0.00 0.02 -0.04 2.71 2.70 2bprA20 ASP 481 HB3 0.01 -0.11 -0.01 -0.04 2.70 2.55 2bprA20 GLY 482 H 0.02 -0.16 -0.19 -0.55 8.43 7.55 2bprA20 GLY 482 HA2 0.03 0.04 0.15 -0.51 4.01 3.71 2bprA20 GLY 482 HA3 0.02 0.27 0.78 -0.51 4.01 4.56 2bprA20 ILE 483 H 0.04 0.03 0.14 -0.55 8.25 7.90 2bprA20 ILE 483 HA 0.04 0.42 0.77 -0.75 4.18 4.65 2bprA20 ILE 483 HB 0.03 -0.12 -0.40 -0.04 1.89 1.36 2bprA20 ILE 483 HG12 0.03 0.08 -0.06 -0.04 1.49 1.50 2bprA20 ILE 483 HG13 0.03 -0.03 -0.15 -0.04 1.21 1.02 2bprA20 ILE 483 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.84 2bprA20 ILE 483 HD13 0.05 0.00 -0.41 -0.04 0.88 0.48 2bprA20 LEU 484 H 0.05 0.74 0.17 -0.55 8.37 8.78 2bprA20 LEU 484 HA 0.09 0.06 0.67 -0.75 4.35 4.42 2bprA20 LEU 484 HB2 0.05 0.04 0.21 -0.04 1.64 1.90 2bprA20 LEU 484 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 2bprA20 LEU 484 HG 0.03 -0.01 -0.07 -0.04 1.64 1.55 2bprA20 LEU 484 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.76 2bprA20 LEU 484 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 2bprA20 HIS 485 H 0.16 0.40 0.38 -0.55 8.41 8.81 2bprA20 HIS 485 HA 0.04 0.33 0.85 -0.75 4.63 5.10 2bprA20 HIS 485 HB2 0.03 -0.09 0.10 -0.04 3.26 3.26 2bprA20 HIS 485 HB3 0.04 0.17 0.31 -0.04 3.20 3.68 2bprA20 HIS 485 HD2 0.02 -0.03 -0.10 -0.04 6.97 6.82 2bprA20 HIS 485 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 2bprA20 VAL 486 H -0.09 0.53 0.24 -0.55 8.24 8.37 2bprA20 VAL 486 HA 0.08 0.23 1.07 -0.75 4.13 4.75 2bprA20 VAL 486 HB 0.06 -0.05 0.06 -0.04 2.12 2.14 2bprA20 VAL 486 HG13 0.17 0.00 -0.31 -0.04 0.97 0.79 2bprA20 VAL 486 HG23 0.14 -0.04 -0.30 -0.04 0.95 0.70 2bprA20 SER 487 H 0.02 0.66 0.28 -0.55 8.46 8.87 2bprA20 SER 487 HA -0.05 0.26 0.87 -0.75 4.49 4.81 2bprA20 SER 487 HB2 -0.01 -0.02 -0.11 -0.04 3.95 3.76 2bprA20 SER 487 HB3 -0.03 0.02 -0.07 -0.04 3.93 3.81 2bprA20 ALA 488 H -0.00 0.70 0.28 -0.55 8.40 8.84 2bprA20 ALA 488 HA 0.05 0.06 0.82 -0.75 4.34 4.52 2bprA20 ALA 488 HB3 0.04 -0.00 0.09 -0.04 1.41 1.49 2bprA20 LYS 489 H 0.01 0.43 0.34 -0.55 8.42 8.65 2bprA20 LYS 489 HA -0.00 0.04 0.52 -0.75 4.32 4.12 2bprA20 LYS 489 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.73 2bprA20 LYS 489 HB3 -0.02 0.25 0.18 -0.04 1.79 2.16 2bprA20 LYS 489 HG2 -0.02 -0.02 -0.11 -0.04 1.46 1.27 2bprA20 LYS 489 HG3 -0.01 -0.04 -0.39 -0.04 1.46 0.98 2bprA20 LYS 489 HD2 -0.01 -0.06 -0.22 -0.04 1.69 1.37 2bprA20 LYS 489 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 2bprA20 LYS 489 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2bprA20 LYS 489 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2bprA20 ASP 490 H -0.00 0.33 -0.10 -0.55 8.40 8.07 2bprA20 ASP 490 HA 0.00 0.09 0.84 -0.75 4.63 4.81 2bprA20 ASP 490 HB2 -0.00 -0.28 0.22 -0.04 2.71 2.61 2bprA20 ASP 490 HB3 0.00 0.08 0.05 -0.04 2.70 2.79 2bprA20 LYS 491 H -0.01 0.46 0.18 -0.55 8.42 8.50 2bprA20 LYS 491 HA -0.01 0.13 0.70 -0.75 4.32 4.38 2bprA20 LYS 491 HB2 -0.02 -0.10 -0.05 -0.04 1.87 1.66 2bprA20 LYS 491 HB3 -0.02 0.01 0.18 -0.04 1.79 1.92 2bprA20 LYS 491 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2bprA20 LYS 491 HG3 -0.01 0.06 0.09 -0.04 1.46 1.55 2bprA20 LYS 491 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.53 2bprA20 LYS 491 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2bprA20 LYS 491 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.89 2bprA20 LYS 491 HE3 -0.01 -0.00 -0.11 -0.04 2.99 2.82 2bprA20 ASN 492 H -0.01 -0.09 -0.45 -0.55 8.53 7.44 2bprA20 ASN 492 HA -0.00 0.23 0.78 -0.75 4.76 5.01 2bprA20 ASN 492 HB2 -0.00 0.02 -0.08 -0.04 2.88 2.78 2bprA20 ASN 492 HB3 -0.00 -0.12 0.01 -0.04 2.79 2.64 2bprA20 ASN 492 HD21 -0.00 -0.04 -0.12 -0.04 7.03 6.83 2bprA20 ASN 492 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 2bprA20 SER 493 H -0.00 -0.24 0.17 -0.55 8.46 7.85 2bprA20 SER 493 HA -0.00 0.21 0.60 -0.75 4.49 4.55 2bprA20 SER 493 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 2bprA20 SER 493 HB3 -0.00 0.18 -0.12 -0.04 3.93 3.94 2bprA20 GLY 494 H -0.01 -0.19 0.27 -0.55 8.43 7.96 2bprA20 GLY 494 HA2 -0.01 0.12 0.39 -0.51 4.01 4.00 2bprA20 GLY 494 HA3 -0.01 0.16 0.74 -0.51 4.01 4.39 2bprA20 LYS 495 H -0.00 -0.13 0.11 -0.55 8.42 7.84 2bprA20 LYS 495 HA -0.00 0.19 0.48 -0.75 4.32 4.23 2bprA20 LYS 495 HB2 -0.00 0.03 0.04 -0.04 1.87 1.90 2bprA20 LYS 495 HB3 -0.00 -0.13 0.17 -0.04 1.79 1.78 2bprA20 LYS 495 HG2 -0.00 0.13 -0.12 -0.04 1.46 1.43 2bprA20 LYS 495 HG3 -0.00 -0.05 -0.21 -0.04 1.46 1.15 2bprA20 LYS 495 HD2 -0.00 0.06 0.03 -0.04 1.69 1.73 2bprA20 LYS 495 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 2bprA20 LYS 495 HE2 -0.00 -0.08 -0.02 -0.04 2.99 2.84 2bprA20 LYS 495 HE3 -0.00 0.22 0.10 -0.04 2.99 3.26 2bprA20 GLU 496 H -0.00 0.31 0.29 -0.55 8.60 8.64 2bprA20 GLU 496 HA -0.00 0.39 0.93 -0.75 4.29 4.85 2bprA20 GLU 496 HB2 -0.01 -0.07 -0.14 -0.04 2.09 1.83 2bprA20 GLU 496 HB3 -0.00 0.01 -0.10 -0.04 1.99 1.86 2bprA20 GLU 496 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 2bprA20 GLU 496 HG3 -0.01 -0.07 -0.32 -0.04 2.34 1.91 2bprA20 GLN 497 H -0.01 0.30 0.13 -0.55 8.47 8.35 2bprA20 GLN 497 HA -0.02 0.11 0.64 -0.75 4.36 4.33 2bprA20 GLN 497 HB2 -0.01 0.09 -0.08 -0.04 2.15 2.11 2bprA20 GLN 497 HB3 -0.00 -0.06 0.09 -0.04 2.02 2.01 2bprA20 GLN 497 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.29 2bprA20 GLN 497 HG3 -0.02 0.01 -0.18 -0.04 2.39 2.16 2bprA20 GLN 497 HE21 -0.03 -0.09 0.11 -0.04 6.97 6.93 2bprA20 GLN 497 HE22 -0.02 0.03 0.08 -0.04 7.69 7.74 2bprA20 LYS 498 H -0.04 0.19 0.11 -0.55 8.42 8.13 2bprA20 LYS 498 HA -0.13 0.29 0.92 -0.75 4.32 4.65 2bprA20 LYS 498 HB2 -0.08 -0.01 0.13 -0.04 1.87 1.87 2bprA20 LYS 498 HB3 -0.32 0.08 -0.06 -0.04 1.79 1.45 2bprA20 LYS 498 HG2 -0.12 0.01 -0.19 -0.04 1.46 1.12 2bprA20 LYS 498 HG3 -0.04 -0.06 -0.18 -0.04 1.46 1.13 2bprA20 LYS 498 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 2bprA20 LYS 498 HD3 0.05 0.02 -0.09 -0.04 1.68 1.63 2bprA20 LYS 498 HE2 0.08 -0.01 -0.10 -0.04 2.99 2.93 2bprA20 LYS 498 HE3 0.03 0.00 -0.09 -0.04 2.99 2.90 2bprA20 ILE 499 H -0.08 0.61 0.41 -0.55 8.25 8.64 2bprA20 ILE 499 HA -0.03 0.15 0.80 -0.75 4.18 4.34 2bprA20 ILE 499 HB 0.02 -0.09 0.10 -0.04 1.89 1.89 2bprA20 ILE 499 HG12 0.01 0.12 0.17 -0.04 1.49 1.75 2bprA20 ILE 499 HG13 0.00 -0.02 0.12 -0.04 1.21 1.27 2bprA20 ILE 499 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 2bprA20 ILE 499 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.86 2bprA20 THR 500 H 0.00 0.11 0.01 -0.55 8.28 7.85 2bprA20 THR 500 HA 0.04 0.27 0.53 -0.75 4.39 4.48 2bprA20 THR 500 HB 0.06 -0.03 0.00 -0.04 4.32 4.31 2bprA20 THR 500 HG23 0.08 0.02 -0.23 -0.04 1.22 1.05 2bprA20 ILE 501 H 0.04 0.40 0.08 -0.55 8.25 8.22 2bprA20 ILE 501 HA 0.04 0.06 0.61 -0.75 4.18 4.13 2bprA20 ILE 501 HB 0.04 -0.03 0.18 -0.04 1.89 2.04 2bprA20 ILE 501 HG12 0.05 0.08 0.05 -0.04 1.49 1.63 2bprA20 ILE 501 HG13 0.05 0.01 0.06 -0.04 1.21 1.30 2bprA20 ILE 501 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 2bprA20 ILE 501 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 2bprA20 LYS 502 H 0.03 0.09 0.23 -0.55 8.42 8.21 2bprA20 LYS 502 HA 0.03 0.13 0.43 -0.75 4.32 4.16 2bprA20 LYS 502 HB2 0.02 -0.06 0.18 -0.04 1.87 1.96 2bprA20 LYS 502 HB3 0.02 0.06 0.15 -0.04 1.79 1.98 2bprA20 LYS 502 HG2 0.03 -0.02 0.09 -0.04 1.46 1.52 2bprA20 LYS 502 HG3 0.02 -0.05 -0.10 -0.04 1.46 1.28 2bprA20 LYS 502 HD2 0.02 0.03 0.06 -0.04 1.69 1.75 2bprA20 LYS 502 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2bprA20 LYS 502 HE2 0.02 -0.05 0.04 -0.04 2.99 2.96 2bprA20 LYS 502 HE3 0.02 0.01 0.04 -0.04 2.99 3.01 2bprA20 ALA 503 H 0.02 0.11 0.06 -0.55 8.40 8.05 2bprA20 ALA 503 HA 0.02 0.12 0.56 -0.75 4.34 4.28 2bprA20 ALA 503 HB3 0.02 0.05 -0.02 -0.04 1.41 1.42 2bprA20 SER 504 H 0.01 0.09 0.04 -0.55 8.46 8.06 2bprA20 SER 504 HA 0.01 0.10 0.71 -0.75 4.49 4.55 2bprA20 SER 504 HB2 0.01 0.10 0.05 -0.04 3.95 4.06 2bprA20 SER 504 HB3 0.01 -0.04 0.11 -0.04 3.93 3.96 2bprA20 SER 505 H 0.01 0.12 0.22 -0.55 8.46 8.26 2bprA20 SER 505 HA 0.01 0.09 0.52 -0.75 4.49 4.35 2bprA20 SER 505 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 2bprA20 SER 505 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 2bprA20 GLY 506 H 0.00 0.12 0.08 -0.55 8.43 8.08 2bprA20 GLY 506 HA2 0.00 0.01 0.35 -0.51 4.01 3.85 2bprA20 GLY 506 HA3 0.00 0.14 0.60 -0.51 4.01 4.25 2bprA20 LEU 507 H 0.00 0.21 0.23 -0.55 8.37 8.26 2bprA20 LEU 507 HA -0.00 0.14 0.61 -0.75 4.35 4.35 2bprA20 LEU 507 HB2 -0.00 -0.08 0.19 -0.04 1.64 1.71 2bprA20 LEU 507 HB3 0.00 0.19 -0.19 -0.04 1.64 1.60 2bprA20 LEU 507 HG -0.00 -0.08 -0.05 -0.04 1.64 1.46 2bprA20 LEU 507 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 2bprA20 LEU 507 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 2bprA20 ASN 508 H -0.00 0.20 0.24 -0.55 8.53 8.42 2bprA20 ASN 508 HA -0.00 0.26 0.87 -0.75 4.76 5.13 2bprA20 ASN 508 HB2 -0.00 0.00 -0.07 -0.04 2.88 2.77 2bprA20 ASN 508 HB3 -0.00 -0.12 0.04 -0.04 2.79 2.67 2bprA20 ASN 508 HD21 -0.00 -0.08 0.04 -0.04 7.03 6.95 2bprA20 ASN 508 HD22 -0.00 0.07 -0.04 -0.04 7.74 7.73 2bprA20 GLU 509 H -0.00 0.30 0.16 -0.55 8.60 8.51 2bprA20 GLU 509 HA -0.01 0.22 0.44 -0.75 4.29 4.19 2bprA20 GLU 509 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 2bprA20 GLU 509 HB3 -0.01 0.02 0.12 -0.04 1.99 2.08 2bprA20 GLU 509 HG2 -0.01 0.05 -0.15 -0.04 2.34 2.19 2bprA20 GLU 509 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 2bprA20 ASP 510 H -0.01 0.17 -0.34 -0.55 8.40 7.68 2bprA20 ASP 510 HA -0.01 -0.15 0.49 -0.75 4.63 4.20 2bprA20 ASP 510 HB2 -0.01 0.05 0.10 -0.04 2.71 2.81 2bprA20 ASP 510 HB3 -0.01 0.10 -0.04 -0.04 2.70 2.71 2bprA20 GLU 511 H -0.01 0.20 -0.57 -0.55 8.60 7.67 2bprA20 GLU 511 HA -0.01 0.21 0.76 -0.75 4.29 4.50 2bprA20 GLU 511 HB2 -0.00 -0.14 0.21 -0.04 2.09 2.12 2bprA20 GLU 511 HB3 -0.01 0.32 0.36 -0.04 1.99 2.62 2bprA20 GLU 511 HG2 -0.00 0.04 0.10 -0.04 2.34 2.43 2bprA20 GLU 511 HG3 -0.01 0.08 -0.07 -0.04 2.34 2.30 2bprA20 ILE 512 H -0.01 0.23 0.01 -0.55 8.25 7.93 2bprA20 ILE 512 HA -0.01 0.33 0.44 -0.75 4.18 4.18 2bprA20 ILE 512 HB -0.01 0.00 0.17 -0.04 1.89 2.01 2bprA20 ILE 512 HG12 -0.01 -0.07 -0.00 -0.04 1.49 1.36 2bprA20 ILE 512 HG13 -0.01 0.10 0.06 -0.04 1.21 1.31 2bprA20 ILE 512 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2bprA20 ILE 512 HD13 -0.01 0.04 0.06 -0.04 0.88 0.93 2bprA20 GLN 513 H -0.01 0.59 0.18 -0.55 8.47 8.69 2bprA20 GLN 513 HA -0.01 0.09 0.47 -0.75 4.36 4.15 2bprA20 GLN 513 HB2 -0.01 0.12 0.24 -0.04 2.15 2.46 2bprA20 GLN 513 HB3 -0.01 -0.07 0.16 -0.04 2.02 2.06 2bprA20 GLN 513 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.29 2bprA20 GLN 513 HG3 -0.01 0.02 0.10 -0.04 2.39 2.46 2bprA20 GLN 513 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2bprA20 GLN 513 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 2bprA20 LYS 514 H -0.01 0.02 -0.51 -0.55 8.42 7.36 2bprA20 LYS 514 HA -0.01 0.09 0.73 -0.75 4.32 4.38 2bprA20 LYS 514 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.90 2bprA20 LYS 514 HB3 -0.01 0.22 0.10 -0.04 1.79 2.06 2bprA20 LYS 514 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 2bprA20 LYS 514 HG3 -0.01 -0.03 0.14 -0.04 1.46 1.53 2bprA20 LYS 514 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 2bprA20 LYS 514 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 2bprA20 LYS 514 HE2 -0.01 0.08 0.02 -0.04 2.99 3.04 2bprA20 LYS 514 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2bprA20 MET 515 H -0.01 0.24 -0.44 -0.55 8.47 7.71 2bprA20 MET 515 HA -0.01 -0.04 0.70 -0.75 4.52 4.41 2bprA20 MET 515 HB2 -0.01 0.24 0.25 -0.04 2.15 2.58 2bprA20 MET 515 HB3 -0.02 -0.13 0.07 -0.04 2.03 1.92 2bprA20 MET 515 HG2 -0.01 -0.10 0.08 -0.04 2.63 2.56 2bprA20 MET 515 HG3 -0.01 0.13 0.08 -0.04 2.56 2.72 2bprA20 MET 515 HE3 -0.01 -0.02 -0.19 -0.04 2.10 1.83 2bprA20 VAL 516 H -0.02 0.11 -0.56 -0.55 8.24 7.23 2bprA20 VAL 516 HA -0.02 0.03 0.37 -0.75 4.13 3.75 2bprA20 VAL 516 HB -0.02 0.17 0.19 -0.04 2.12 2.42 2bprA20 VAL 516 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2bprA20 VAL 516 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 2bprA20 ARG 517 H -0.01 0.31 -0.28 -0.55 8.46 7.93 2bprA20 ARG 517 HA -0.02 0.18 0.70 -0.75 4.34 4.45 2bprA20 ARG 517 HB2 -0.01 0.01 0.23 -0.04 1.90 2.09 2bprA20 ARG 517 HB3 -0.01 0.02 0.05 -0.04 1.80 1.81 2bprA20 ARG 517 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 2bprA20 ARG 517 HG3 -0.01 0.09 0.09 -0.04 1.67 1.80 2bprA20 ARG 517 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.22 2bprA20 ARG 517 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 2bprA20 ASP 518 H -0.01 0.41 0.09 -0.55 8.40 8.34 2bprA20 ASP 518 HA -0.01 0.09 0.35 -0.75 4.63 4.31 2bprA20 ASP 518 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 2bprA20 ASP 518 HB3 -0.01 0.02 0.20 -0.04 2.70 2.87 2bprA20 ALA 519 H -0.01 0.21 -0.10 -0.55 8.40 7.95 2bprA20 ALA 519 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 2bprA20 ALA 519 HB3 -0.01 0.00 0.18 -0.04 1.41 1.53 2bprA20 GLU 520 H -0.02 0.22 -0.55 -0.55 8.60 7.70 2bprA20 GLU 520 HA -0.03 0.21 0.44 -0.75 4.29 4.15 2bprA20 GLU 520 HB2 -0.03 -0.13 -0.07 -0.04 2.09 1.82 2bprA20 GLU 520 HB3 -0.03 0.16 0.06 -0.04 1.99 2.14 2bprA20 GLU 520 HG2 -0.04 0.15 -0.21 -0.04 2.34 2.20 2bprA20 GLU 520 HG3 -0.04 -0.12 -0.47 -0.04 2.34 1.67 2bprA20 ALA 521 H -0.02 0.24 -0.18 -0.55 8.40 7.89 2bprA20 ALA 521 HA -0.03 0.03 0.58 -0.75 4.34 4.16 2bprA20 ALA 521 HB3 -0.02 0.02 0.17 -0.04 1.41 1.54 2bprA20 ASN 522 H -0.02 0.32 -0.16 -0.55 8.53 8.13 2bprA20 ASN 522 HA -0.02 0.12 0.79 -0.75 4.76 4.91 2bprA20 ASN 522 HB2 -0.00 -0.04 0.14 -0.04 2.88 2.93 2bprA20 ASN 522 HB3 -0.01 0.09 -0.30 -0.04 2.79 2.53 2bprA20 ASN 522 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.86 2bprA20 ASN 522 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 2bprA20 ALA 523 H -0.02 0.50 0.12 -0.55 8.40 8.45 2bprA20 ALA 523 HA -0.01 0.12 0.36 -0.75 4.34 4.06 2bprA20 ALA 523 HB3 -0.02 0.09 0.26 -0.04 1.41 1.70 2bprA20 GLU 524 H -0.02 0.38 0.20 -0.55 8.60 8.61 2bprA20 GLU 524 HA -0.01 0.00 0.80 -0.75 4.29 4.33 2bprA20 GLU 524 HB2 -0.03 0.12 -0.01 -0.04 2.09 2.12 2bprA20 GLU 524 HB3 -0.03 0.03 0.05 -0.04 1.99 2.00 2bprA20 GLU 524 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.23 2bprA20 GLU 524 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.14 2bprA20 ALA 525 H -0.02 -0.10 -0.23 -0.55 8.40 7.50 2bprA20 ALA 525 HA -0.07 0.14 0.67 -0.75 4.34 4.33 2bprA20 ALA 525 HB3 -0.06 0.03 -0.04 -0.04 1.41 1.29 2bprA20 ASP 526 H -0.00 0.12 -0.51 -0.55 8.40 7.46 2bprA20 ASP 526 HA 0.08 0.14 0.31 -0.75 4.63 4.40 2bprA20 ASP 526 HB2 0.01 0.25 0.16 -0.04 2.71 3.08 2bprA20 ASP 526 HB3 0.03 -0.03 0.02 -0.04 2.70 2.69 2bprA20 ARG 527 H 0.01 0.35 -0.16 -0.55 8.46 8.11 2bprA20 ARG 527 HA 0.01 0.13 0.57 -0.75 4.34 4.29 2bprA20 ARG 527 HB2 0.00 0.06 0.23 -0.04 1.90 2.15 2bprA20 ARG 527 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 2bprA20 ARG 527 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 2bprA20 ARG 527 HG3 0.00 0.11 0.15 -0.04 1.67 1.90 2bprA20 ARG 527 HD2 -0.00 -0.02 0.05 -0.04 3.22 3.22 2bprA20 ARG 527 HD3 -0.00 0.03 0.08 -0.04 3.22 3.29 2bprA20 LYS 528 H 0.01 0.06 -0.09 -0.55 8.42 7.85 2bprA20 LYS 528 HA -0.00 0.07 0.48 -0.75 4.32 4.11 2bprA20 LYS 528 HB2 -0.02 0.29 0.17 -0.04 1.87 2.27 2bprA20 LYS 528 HB3 -0.03 0.01 0.07 -0.04 1.79 1.80 2bprA20 LYS 528 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.34 2bprA20 LYS 528 HG3 -0.01 -0.07 0.08 -0.04 1.46 1.42 2bprA20 LYS 528 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2bprA20 LYS 528 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.63 2bprA20 LYS 528 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2bprA20 LYS 528 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2bprA20 PHE 529 H 0.12 0.31 -0.53 -0.55 8.34 7.70 2bprA20 PHE 529 HA -0.07 -0.02 0.52 -0.75 4.62 4.30 2bprA20 PHE 529 HB2 -0.05 0.14 0.10 -0.04 3.15 3.31 2bprA20 PHE 529 HB3 -0.04 0.12 0.14 -0.04 3.06 3.24 2bprA20 PHE 529 HD2 -0.04 -0.02 -0.01 -0.04 7.28 7.17 2bprA20 PHE 529 HE2 -0.03 -0.06 0.05 -0.04 7.38 7.30 2bprA20 PHE 529 HZ -0.03 0.05 0.02 -0.04 7.32 7.31 2bprA20 GLU 530 H 0.06 0.38 -0.34 -0.55 8.60 8.15 2bprA20 GLU 530 HA -0.24 0.02 0.30 -0.75 4.29 3.62 2bprA20 GLU 530 HB2 -0.01 0.08 0.15 -0.04 2.09 2.28 2bprA20 GLU 530 HB3 -0.02 0.05 0.19 -0.04 1.99 2.16 2bprA20 GLU 530 HG2 -0.06 0.01 -0.15 -0.04 2.34 2.09 2bprA20 GLU 530 HG3 -0.09 -0.02 0.04 -0.04 2.34 2.22 2bprA20 GLU 531 H -0.05 0.42 -0.01 -0.55 8.60 8.42 2bprA20 GLU 531 HA -0.08 0.19 0.69 -0.75 4.29 4.34 2bprA20 GLU 531 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 2bprA20 GLU 531 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 2bprA20 GLU 531 HG2 0.05 0.01 -0.08 -0.04 2.34 2.28 2bprA20 GLU 531 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2bprA20 LEU 532 H -0.09 0.11 -0.19 -0.55 8.37 7.65 2bprA20 LEU 532 HA -0.22 0.16 0.66 -0.75 4.35 4.19 2bprA20 LEU 532 HB2 0.05 -0.06 -0.00 -0.04 1.64 1.59 2bprA20 LEU 532 HB3 -0.02 0.01 0.19 -0.04 1.64 1.78 2bprA20 LEU 532 HG 0.12 0.00 -0.02 -0.04 1.64 1.71 2bprA20 LEU 532 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 2bprA20 LEU 532 HD23 -0.10 -0.01 -0.27 -0.04 0.89 0.46 2bprA20 VAL 533 H -0.16 0.17 -0.15 -0.55 8.24 7.55 2bprA20 VAL 533 HA -0.11 0.15 0.67 -0.75 4.13 4.08 2bprA20 VAL 533 HB -0.04 0.17 0.25 -0.04 2.12 2.46 2bprA20 VAL 533 HG13 0.06 -0.07 -0.14 -0.04 0.97 0.78 2bprA20 VAL 533 HG23 0.10 -0.01 -0.11 -0.04 0.95 0.89 2bprA20 GLN 534 H -0.30 0.27 -0.06 -0.55 8.47 7.83 2bprA20 GLN 534 HA -0.20 0.16 0.29 -0.75 4.36 3.85 2bprA20 GLN 534 HB2 -0.21 -0.01 -0.17 -0.04 2.15 1.73 2bprA20 GLN 534 HB3 -0.09 0.16 0.27 -0.04 2.02 2.32 2bprA20 GLN 534 HG2 -0.07 0.03 0.12 -0.04 2.40 2.44 2bprA20 GLN 534 HG3 -0.06 -0.04 0.05 -0.04 2.39 2.31 2bprA20 GLN 534 HE21 0.10 0.02 -0.01 -0.04 6.97 7.04 2bprA20 GLN 534 HE22 0.09 -0.07 -0.00 -0.04 7.69 7.67 2bprA20 THR 535 H -0.43 0.01 0.12 -0.55 8.28 7.43 2bprA20 THR 535 HA -1.21 -0.21 0.32 -0.75 4.39 2.54 2bprA20 THR 535 HB -0.64 0.03 0.06 -0.04 4.32 3.73 2bprA20 THR 535 HG23 -0.19 0.02 -0.13 -0.04 1.22 0.87 2bprA20 ARG 536 H -0.11 -0.06 0.00 -0.55 8.46 7.74 2bprA20 ARG 536 HA 0.14 -0.18 0.38 -0.75 4.34 3.92 2bprA20 ARG 536 HB2 -0.00 0.27 0.06 -0.04 1.90 2.19 2bprA20 ARG 536 HB3 0.05 -0.03 0.02 -0.04 1.80 1.79 2bprA20 ARG 536 HG2 0.25 -0.05 0.01 -0.04 1.67 1.83 2bprA20 ARG 536 HG3 0.18 -0.07 -0.22 -0.04 1.67 1.52 2bprA20 ARG 536 HD2 0.12 -0.02 -0.04 -0.04 3.22 3.24 2bprA20 ARG 536 HD3 0.05 0.05 -0.05 -0.04 3.22 3.23 2bprA20 ASN 537 H 0.07 -0.09 0.02 -0.55 8.53 7.98 2bprA20 ASN 537 HA 0.02 -0.17 0.39 -0.75 4.76 4.25 2bprA20 ASN 537 HB2 0.01 0.27 -0.12 -0.04 2.88 3.00 2bprA20 ASN 537 HB3 0.01 -0.03 -0.06 -0.04 2.79 2.67 2bprA20 ASN 537 HD21 0.01 -0.04 0.00 -0.04 7.03 6.97 2bprA20 ASN 537 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 2bprA20 GLN 538 H 0.02 -0.16 0.17 -0.55 8.47 7.95 2bprA20 GLN 538 HA 0.02 0.16 0.59 -0.75 4.36 4.38 2bprA20 GLN 538 HB2 0.04 -0.02 0.07 -0.04 2.15 2.20 2bprA20 GLN 538 HB3 0.06 -0.00 0.05 -0.04 2.02 2.09 2bprA20 GLN 538 HG2 0.02 -0.02 0.13 -0.04 2.40 2.49 2bprA20 GLN 538 HG3 -0.00 0.04 -0.41 -0.04 2.39 1.97 2bprA20 GLN 538 HE21 0.07 -0.04 0.04 -0.04 6.97 7.00 2bprA20 GLN 538 HE22 0.28 -0.12 -0.02 -0.04 7.69 7.78 2bprA20 GLY 539 H 0.02 -0.07 0.26 -0.55 8.43 8.09 2bprA20 GLY 539 HA2 0.01 -0.04 0.35 -0.51 4.01 3.82 2bprA20 GLY 539 HA3 0.03 0.15 0.69 -0.51 4.01 4.36 2bprA20 ASP 540 H -0.05 0.11 0.15 -0.55 8.40 8.06 2bprA20 ASP 540 HA -0.03 0.14 0.58 -0.75 4.63 4.57 2bprA20 ASP 540 HB2 -0.32 -0.09 0.21 -0.04 2.71 2.46 2bprA20 ASP 540 HB3 -0.14 0.08 0.05 -0.04 2.70 2.64 2bprA20 HIS 541 H -0.23 0.07 0.09 -0.55 8.41 7.79 2bprA20 HIS 541 HA 0.28 0.14 0.54 -0.75 4.63 4.84 2bprA20 HIS 541 HB2 0.09 -0.00 0.04 -0.04 3.26 3.35 2bprA20 HIS 541 HB3 0.15 -0.13 -0.07 -0.04 3.20 3.10 2bprA20 HIS 541 HD2 0.05 0.01 0.02 -0.04 6.97 7.01 2bprA20 HIS 541 HE1 0.05 0.00 0.06 -0.04 7.75 7.82 2bprA20 LEU 542 H 0.13 -0.07 -0.32 -0.55 8.37 7.57 2bprA20 LEU 542 HA 0.10 0.08 0.14 -0.75 4.35 3.92 2bprA20 LEU 542 HB2 0.06 0.02 0.00 -0.04 1.64 1.69 2bprA20 LEU 542 HB3 0.06 0.01 -0.05 -0.04 1.64 1.63 2bprA20 LEU 542 HG 0.10 -0.12 -0.08 -0.04 1.64 1.50 2bprA20 LEU 542 HD13 0.07 -0.02 0.05 -0.04 0.93 0.99 2bprA20 LEU 542 HD23 0.05 0.03 0.07 -0.04 0.89 0.99 2bprA20 LEU 543 H 0.08 0.25 0.04 -0.55 8.37 8.20 2bprA20 LEU 543 HA 0.08 0.22 0.52 -0.75 4.35 4.41 2bprA20 LEU 543 HB2 0.07 -0.16 0.24 -0.04 1.64 1.75 2bprA20 LEU 543 HB3 0.18 0.08 0.15 -0.04 1.64 2.00 2bprA20 LEU 543 HG 0.03 0.24 0.02 -0.04 1.64 1.88 2bprA20 LEU 543 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.89 2bprA20 LEU 543 HD23 -0.03 0.04 -0.03 -0.04 0.89 0.83 2bprA20 HIS 544 H 0.12 0.09 0.02 -0.55 8.41 8.09 2bprA20 HIS 544 HA 0.03 0.09 0.53 -0.75 4.63 4.52 2bprA20 HIS 544 HB2 0.05 0.23 -0.19 -0.04 3.26 3.30 2bprA20 HIS 544 HB3 0.11 -0.07 0.10 -0.04 3.20 3.30 2bprA20 HIS 544 HD2 0.01 0.04 -0.08 -0.04 6.97 6.89 2bprA20 HIS 544 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2bprA20 SER 545 H -0.12 -0.02 0.02 -0.55 8.46 7.79 2bprA20 SER 545 HA -0.15 0.10 0.62 -0.75 4.49 4.30 2bprA20 SER 545 HB2 -0.09 -0.29 0.29 -0.04 3.95 3.82 2bprA20 SER 545 HB3 -0.08 0.08 -0.07 -0.04 3.93 3.82 2bprA20 THR 546 H -0.19 0.28 0.17 -0.55 8.28 7.99 2bprA20 THR 546 HA -0.22 0.07 0.52 -0.75 4.39 4.01 2bprA20 THR 546 HB -0.03 0.10 0.01 -0.04 4.32 4.36 2bprA20 THR 546 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 2bprA20 ARG 547 H -0.06 0.13 0.11 -0.55 8.46 8.08 2bprA20 ARG 547 HA -0.03 0.07 0.47 -0.75 4.34 4.09 2bprA20 ARG 547 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 2bprA20 ARG 547 HB3 -0.03 -0.01 0.02 -0.04 1.80 1.74 2bprA20 ARG 547 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 2bprA20 ARG 547 HG3 -0.01 0.06 -0.32 -0.04 1.67 1.36 2bprA20 ARG 547 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.15 2bprA20 ARG 547 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2bprA20 LYS 548 H -0.01 0.07 0.07 -0.55 8.42 7.99 2bprA20 LYS 548 HA 0.00 0.11 0.48 -0.75 4.32 4.15 2bprA20 LYS 548 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 2bprA20 LYS 548 HB3 0.01 0.06 -0.10 -0.04 1.79 1.72 2bprA20 LYS 548 HG2 0.01 0.06 -0.07 -0.04 1.46 1.41 2bprA20 LYS 548 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.36 2bprA20 LYS 548 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 2bprA20 LYS 548 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 2bprA20 LYS 548 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2bprA20 LYS 548 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2bprA20 GLN 549 H 0.01 0.15 0.10 -0.55 8.47 8.17 2bprA20 GLN 549 HA 0.00 0.05 0.49 -0.75 4.36 4.15 2bprA20 GLN 549 HB2 0.01 0.02 0.07 -0.04 2.15 2.20 2bprA20 GLN 549 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 2bprA20 GLN 549 HG2 0.01 0.21 -0.25 -0.04 2.40 2.33 2bprA20 GLN 549 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 2bprA20 GLN 549 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2bprA20 GLN 549 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 2bprA20 VAL 550 H 0.00 0.16 0.21 -0.55 8.24 8.06 2bprA20 VAL 550 HA 0.00 0.04 0.45 -0.75 4.13 3.87 2bprA20 VAL 550 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 2bprA20 VAL 550 HG13 0.00 0.03 0.00 -0.04 0.97 0.97 2bprA20 VAL 550 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 2bprA20 GLU 551 H 0.00 0.07 0.11 -0.55 8.60 8.23 2bprA20 GLU 551 HA 0.00 -0.04 0.39 -0.75 4.29 3.88 2bprA20 GLU 551 HB2 0.00 0.19 0.08 -0.04 2.09 2.32 2bprA20 GLU 551 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2bprA20 GLU 551 HG2 0.00 -0.08 -0.19 -0.04 2.34 2.03 2bprA20 GLU 551 HG3 0.00 0.02 -0.06 -0.04 2.34 2.26 2bprA20 GLU 552 H 0.00 0.16 0.07 -0.55 8.60 8.29 2bprA20 GLU 552 HA 0.00 0.07 0.55 -0.75 4.29 4.16 2bprA20 GLU 552 HB2 0.01 -0.07 -0.02 -0.04 2.09 1.97 2bprA20 GLU 552 HB3 0.01 0.22 -0.32 -0.04 1.99 1.86 2bprA20 GLU 552 HG2 0.01 -0.05 -0.13 -0.04 2.34 2.13 2bprA20 GLU 552 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.22 2bprA20 ALA 553 H 0.00 0.16 0.02 -0.55 8.40 8.04 2bprA20 ALA 553 HA 0.00 0.15 0.39 -0.75 4.34 4.13 2bprA20 ALA 553 HB3 0.00 0.02 0.06 -0.04 1.41 1.46