============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 44 1.000 -4.240 6.542 3.471 -99.200 -91.000 TYR 47 0.840 -7.961 11.886 15.356 -99.200 -91.000 TYR 59 0.840 2.991 -4.663 8.091 -99.200 -91.000 PHE 75 1.000 7.304 7.734 3.056 -99.200 -91.000 PHE 94 1.000 1.645 2.258 -1.991 -99.200 -91.000 TYR 141 0.840 -13.236 -11.957 3.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7hscA1 SER 383 HA 0.00 0.00 0.17 -0.75 4.49 3.91 7hscA1 SER 383 HB2 0.00 -0.09 0.12 -0.04 3.95 3.94 7hscA1 SER 383 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 7hscA1 GLU 384 H 0.00 0.09 0.07 -0.55 8.60 8.22 7hscA1 GLU 384 HA 0.00 0.09 0.54 -0.75 4.29 4.16 7hscA1 GLU 384 HB2 0.00 -0.03 0.11 -0.04 2.09 2.14 7hscA1 GLU 384 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 7hscA1 GLU 384 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 7hscA1 GLU 384 HG3 0.00 -0.02 0.04 -0.04 2.34 2.31 7hscA1 ASN 385 H 0.00 0.08 -0.11 -0.55 8.53 7.95 7hscA1 ASN 385 HA 0.00 0.04 0.52 -0.75 4.76 4.57 7hscA1 ASN 385 HB2 0.00 0.03 -0.03 -0.04 2.88 2.83 7hscA1 ASN 385 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 7hscA1 ASN 385 HD21 0.00 0.00 -0.04 -0.04 7.03 6.95 7hscA1 ASN 385 HD22 0.00 0.03 -0.03 -0.04 7.74 7.71 7hscA1 VAL 386 H 0.00 0.15 0.10 -0.55 8.24 7.95 7hscA1 VAL 386 HA 0.00 0.14 0.35 -0.75 4.13 3.87 7hscA1 VAL 386 HB 0.00 -0.01 0.12 -0.04 2.12 2.20 7hscA1 VAL 386 HG13 0.00 0.04 0.02 -0.04 0.97 0.99 7hscA1 VAL 386 HG23 0.00 -0.01 0.12 -0.04 0.95 1.02 7hscA1 GLN 387 H 0.00 0.63 0.12 -0.55 8.47 8.68 7hscA1 GLN 387 HA 0.00 0.10 0.51 -0.75 4.36 4.21 7hscA1 GLN 387 HB2 0.00 -0.02 0.10 -0.04 2.15 2.20 7hscA1 GLN 387 HB3 0.00 0.09 -0.28 -0.04 2.02 1.79 7hscA1 GLN 387 HG2 0.00 0.00 -0.35 -0.04 2.40 2.02 7hscA1 GLN 387 HG3 0.00 0.02 -0.07 -0.04 2.39 2.30 7hscA1 GLN 387 HE21 0.00 -0.01 -0.20 -0.04 6.97 6.72 7hscA1 GLN 387 HE22 0.00 -0.00 -0.07 -0.04 7.69 7.58 7hscA1 ASP 388 H 0.00 0.14 0.06 -0.55 8.40 8.06 7hscA1 ASP 388 HA 0.00 0.11 0.44 -0.75 4.63 4.43 7hscA1 ASP 388 HB2 0.00 -0.03 0.20 -0.04 2.71 2.85 7hscA1 ASP 388 HB3 0.00 -0.02 0.10 -0.04 2.70 2.74 7hscA1 LEU 389 H 0.00 0.46 0.27 -0.55 8.37 8.56 7hscA1 LEU 389 HA 0.00 0.09 0.73 -0.75 4.35 4.42 7hscA1 LEU 389 HB2 0.00 -0.01 -0.05 -0.04 1.64 1.54 7hscA1 LEU 389 HB3 0.00 0.07 -0.29 -0.04 1.64 1.38 7hscA1 LEU 389 HG 0.00 0.12 -0.13 -0.04 1.64 1.59 7hscA1 LEU 389 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 7hscA1 LEU 389 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.71 7hscA1 LEU 390 H 0.00 0.18 0.11 -0.55 8.37 8.12 7hscA1 LEU 390 HA 0.00 0.16 0.82 -0.75 4.35 4.58 7hscA1 LEU 390 HB2 0.00 0.01 -0.03 -0.04 1.64 1.58 7hscA1 LEU 390 HB3 0.00 0.00 0.16 -0.04 1.64 1.77 7hscA1 LEU 390 HG 0.01 -0.03 -0.20 -0.04 1.64 1.38 7hscA1 LEU 390 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 7hscA1 LEU 390 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 7hscA1 LEU 391 H 0.00 0.22 0.04 -0.55 8.37 8.09 7hscA1 LEU 391 HA 0.00 0.12 0.55 -0.75 4.35 4.27 7hscA1 LEU 391 HB2 0.00 0.01 0.19 -0.04 1.64 1.80 7hscA1 LEU 391 HB3 0.00 0.01 0.13 -0.04 1.64 1.74 7hscA1 LEU 391 HG 0.00 0.00 -0.09 -0.04 1.64 1.51 7hscA1 LEU 391 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 7hscA1 LEU 391 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 7hscA1 LEU 392 H 0.00 0.54 -0.04 -0.55 8.37 8.33 7hscA1 LEU 392 HA 0.01 0.09 0.62 -0.75 4.35 4.31 7hscA1 LEU 392 HB2 0.01 -0.03 -0.19 -0.04 1.64 1.39 7hscA1 LEU 392 HB3 0.01 0.01 -0.24 -0.04 1.64 1.38 7hscA1 LEU 392 HG 0.00 -0.05 -0.47 -0.04 1.64 1.08 7hscA1 LEU 392 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 7hscA1 LEU 392 HD23 0.01 0.03 0.02 -0.04 0.89 0.90 7hscA1 ASP 393 H 0.01 0.17 0.05 -0.55 8.40 8.09 7hscA1 ASP 393 HA 0.01 0.10 0.61 -0.75 4.63 4.59 7hscA1 ASP 393 HB2 0.01 0.12 0.27 -0.04 2.71 3.07 7hscA1 ASP 393 HB3 0.01 0.06 0.17 -0.04 2.70 2.89 7hscA1 VAL 394 H 0.01 0.39 0.04 -0.55 8.24 8.13 7hscA1 VAL 394 HA 0.01 0.31 0.83 -0.75 4.13 4.52 7hscA1 VAL 394 HB 0.01 -0.09 -0.51 -0.04 2.12 1.49 7hscA1 VAL 394 HG13 0.01 0.03 -0.51 -0.04 0.97 0.45 7hscA1 VAL 394 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 7hscA1 THR 395 H 0.02 0.46 0.24 -0.55 8.28 8.45 7hscA1 THR 395 HA 0.01 0.21 0.82 -0.75 4.39 4.68 7hscA1 THR 395 HB 0.02 0.02 0.12 -0.04 4.32 4.45 7hscA1 THR 395 HG23 0.03 -0.04 0.05 -0.04 1.22 1.22 7hscA1 PRO 396 HA 0.01 0.10 0.30 -0.51 4.44 4.35 7hscA1 PRO 396 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 7hscA1 PRO 396 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 7hscA1 PRO 396 HG2 0.02 -0.04 0.07 -0.04 2.03 2.03 7hscA1 PRO 396 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 7hscA1 PRO 396 HD2 0.01 0.10 0.22 -0.04 3.68 3.98 7hscA1 PRO 396 HD3 0.01 0.25 0.22 -0.04 3.65 4.10 7hscA1 LEU 397 H 0.02 0.11 -0.24 -0.55 8.37 7.72 7hscA1 LEU 397 HA 0.03 0.15 0.72 -0.75 4.35 4.49 7hscA1 LEU 397 HB2 0.03 -0.01 -0.11 -0.04 1.64 1.50 7hscA1 LEU 397 HB3 0.03 0.03 -0.13 -0.04 1.64 1.54 7hscA1 LEU 397 HG 0.05 0.09 -0.28 -0.04 1.64 1.45 7hscA1 LEU 397 HD13 0.04 -0.06 0.05 -0.04 0.93 0.92 7hscA1 LEU 397 HD23 0.03 0.01 -0.21 -0.04 0.89 0.68 7hscA1 SER 398 H 0.03 0.09 -0.00 -0.55 8.46 8.04 7hscA1 SER 398 HA 0.03 0.22 0.62 -0.75 4.49 4.60 7hscA1 SER 398 HB2 0.02 -0.02 -0.10 -0.04 3.95 3.81 7hscA1 SER 398 HB3 0.01 0.09 -0.40 -0.04 3.93 3.59 7hscA1 LEU 399 H 0.06 0.23 0.04 -0.55 8.37 8.15 7hscA1 LEU 399 HA 0.12 -0.01 0.58 -0.75 4.35 4.28 7hscA1 LEU 399 HB2 0.23 0.01 0.07 -0.04 1.64 1.91 7hscA1 LEU 399 HB3 0.19 0.08 -0.01 -0.04 1.64 1.86 7hscA1 LEU 399 HG 0.09 0.05 0.00 -0.04 1.64 1.74 7hscA1 LEU 399 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 7hscA1 LEU 399 HD23 0.06 -0.04 -0.32 -0.04 0.89 0.55 7hscA1 GLY 400 H 0.20 0.40 0.33 -0.55 8.43 8.82 7hscA1 GLY 400 HA2 0.21 0.13 0.79 -0.51 4.01 4.63 7hscA1 GLY 400 HA3 0.13 0.06 0.42 -0.51 4.01 4.11 7hscA1 ILE 401 H 0.22 0.34 0.27 -0.55 8.25 8.54 7hscA1 ILE 401 HA 0.16 0.09 1.08 -0.75 4.18 4.75 7hscA1 ILE 401 HB 0.01 0.09 -0.17 -0.04 1.89 1.77 7hscA1 ILE 401 HG12 0.42 -0.01 -0.02 -0.04 1.49 1.85 7hscA1 ILE 401 HG13 0.21 -0.03 0.14 -0.04 1.21 1.48 7hscA1 ILE 401 HG23 0.08 -0.00 -0.24 -0.04 0.93 0.73 7hscA1 ILE 401 HD13 -0.27 0.00 -0.06 -0.04 0.88 0.51 7hscA1 GLU 402 H 0.06 0.58 0.26 -0.55 8.60 8.95 7hscA1 GLU 402 HA -0.12 0.03 0.04 -0.75 4.29 3.48 7hscA1 GLU 402 HB2 -0.56 -0.08 -0.14 -0.04 2.09 1.26 7hscA1 GLU 402 HB3 -0.04 0.06 -0.05 -0.04 1.99 1.91 7hscA1 GLU 402 HG2 -0.35 0.09 -0.17 -0.04 2.34 1.86 7hscA1 GLU 402 HG3 -1.07 -0.05 -0.12 -0.04 2.34 1.07 7hscA1 THR 403 H -0.05 0.43 0.08 -0.55 8.28 8.19 7hscA1 THR 403 HA -0.09 0.26 0.72 -0.75 4.39 4.53 7hscA1 THR 403 HB -0.03 -0.16 0.18 -0.04 4.32 4.27 7hscA1 THR 403 HG23 -0.16 0.06 -0.26 -0.04 1.22 0.82 7hscA1 ALA 404 H 0.01 0.12 0.13 -0.55 8.40 8.11 7hscA1 ALA 404 HA -0.03 0.20 0.11 -0.75 4.34 3.87 7hscA1 ALA 404 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 7hscA1 GLY 405 H -0.01 0.01 -0.21 -0.55 8.43 7.67 7hscA1 GLY 405 HA2 -0.03 0.21 0.67 -0.51 4.01 4.34 7hscA1 GLY 405 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 7hscA1 GLY 406 H -0.05 0.61 -0.44 -0.55 8.43 8.00 7hscA1 GLY 406 HA2 -0.12 0.08 0.11 -0.51 4.01 3.57 7hscA1 GLY 406 HA3 -0.11 0.07 0.31 -0.51 4.01 3.78 7hscA1 VAL 407 H -0.05 0.04 -0.30 -0.55 8.24 7.39 7hscA1 VAL 407 HA -0.08 0.06 0.63 -0.75 4.13 3.98 7hscA1 VAL 407 HB -0.02 0.01 -0.05 -0.04 2.12 2.03 7hscA1 VAL 407 HG13 -0.03 0.07 -0.37 -0.04 0.97 0.60 7hscA1 VAL 407 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 7hscA1 MET 408 H -0.02 0.03 0.06 -0.55 8.47 7.99 7hscA1 MET 408 HA 0.04 0.28 0.16 -0.75 4.52 4.24 7hscA1 MET 408 HB2 0.00 -0.02 -0.05 -0.04 2.15 2.04 7hscA1 MET 408 HB3 0.01 -0.01 -0.15 -0.04 2.03 1.84 7hscA1 MET 408 HG2 0.03 0.08 -0.19 -0.04 2.63 2.51 7hscA1 MET 408 HG3 0.03 -0.08 -0.41 -0.04 2.56 2.06 7hscA1 MET 408 HE3 0.10 0.02 -0.14 -0.04 2.10 2.03 7hscA1 THR 409 H 0.12 0.22 0.17 -0.55 8.28 8.24 7hscA1 THR 409 HA 0.03 0.10 0.40 -0.75 4.39 4.17 7hscA1 THR 409 HB 0.37 -0.04 0.06 -0.04 4.32 4.67 7hscA1 THR 409 HG23 -0.07 -0.00 -0.08 -0.04 1.22 1.03 7hscA1 VAL 410 H -0.01 0.26 -0.02 -0.55 8.24 7.92 7hscA1 VAL 410 HA -0.09 0.09 0.79 -0.75 4.13 4.17 7hscA1 VAL 410 HB 0.01 -0.03 -0.15 -0.04 2.12 1.91 7hscA1 VAL 410 HG13 -0.02 0.04 -0.20 -0.04 0.97 0.76 7hscA1 VAL 410 HG23 -0.01 -0.01 -0.49 -0.04 0.95 0.39 7hscA1 LEU 411 H -0.20 0.19 -0.01 -0.55 8.37 7.81 7hscA1 LEU 411 HA -0.09 0.16 0.57 -0.75 4.35 4.24 7hscA1 LEU 411 HB2 -0.13 -0.01 -0.01 -0.04 1.64 1.45 7hscA1 LEU 411 HB3 -0.11 0.02 -0.03 -0.04 1.64 1.48 7hscA1 LEU 411 HG -0.56 -0.07 0.10 -0.04 1.64 1.07 7hscA1 LEU 411 HD13 -0.72 0.01 -0.14 -0.04 0.93 0.03 7hscA1 LEU 411 HD23 -0.31 0.03 -0.04 -0.04 0.89 0.53 7hscA1 ILE 412 H -0.15 -0.05 -0.11 -0.55 8.25 7.39 7hscA1 ILE 412 HA -0.05 0.18 0.58 -0.75 4.18 4.14 7hscA1 ILE 412 HB -0.05 0.02 0.10 -0.04 1.89 1.92 7hscA1 ILE 412 HG12 -0.34 -0.03 0.04 -0.04 1.49 1.11 7hscA1 ILE 412 HG13 0.04 0.01 0.08 -0.04 1.21 1.29 7hscA1 ILE 412 HG23 0.02 0.04 0.17 -0.04 0.93 1.12 7hscA1 ILE 412 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 7hscA1 LYS 413 H -0.00 0.18 0.12 -0.55 8.42 8.17 7hscA1 LYS 413 HA 0.00 0.05 0.37 -0.75 4.32 3.99 7hscA1 LYS 413 HB2 0.00 0.01 0.01 -0.04 1.87 1.86 7hscA1 LYS 413 HB3 -0.01 0.19 -0.21 -0.04 1.79 1.72 7hscA1 LYS 413 HG2 0.01 0.01 -0.37 -0.04 1.46 1.06 7hscA1 LYS 413 HG3 0.00 0.07 -0.16 -0.04 1.46 1.33 7hscA1 LYS 413 HD2 -0.01 0.11 -0.26 -0.04 1.69 1.50 7hscA1 LYS 413 HD3 -0.00 -0.16 -0.13 -0.04 1.68 1.34 7hscA1 LYS 413 HE2 0.00 0.03 -0.09 -0.04 2.99 2.89 7hscA1 LYS 413 HE3 0.01 -0.13 -0.06 -0.04 2.99 2.76 7hscA1 ARG 414 H 0.01 0.14 -0.01 -0.55 8.46 8.05 7hscA1 ARG 414 HA 0.02 0.02 0.26 -0.75 4.34 3.88 7hscA1 ARG 414 HB2 0.02 -0.03 0.05 -0.04 1.90 1.90 7hscA1 ARG 414 HB3 0.02 -0.08 0.03 -0.04 1.80 1.73 7hscA1 ARG 414 HG2 0.02 0.00 -0.10 -0.04 1.67 1.55 7hscA1 ARG 414 HG3 0.01 0.10 -0.39 -0.04 1.67 1.35 7hscA1 ARG 414 HD2 0.02 0.05 -0.06 -0.04 3.22 3.18 7hscA1 ARG 414 HD3 0.02 -0.08 -0.14 -0.04 3.22 2.98 7hscA1 ASN 415 H 0.02 0.21 -0.07 -0.55 8.53 8.14 7hscA1 ASN 415 HA 0.01 0.08 0.14 -0.75 4.76 4.24 7hscA1 ASN 415 HB2 0.01 0.13 0.03 -0.04 2.88 3.01 7hscA1 ASN 415 HB3 0.01 -0.03 0.10 -0.04 2.79 2.83 7hscA1 ASN 415 HD21 0.01 -0.03 -0.13 -0.04 7.03 6.84 7hscA1 ASN 415 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 7hscA1 THR 416 H 0.02 0.32 -0.03 -0.55 8.28 8.04 7hscA1 THR 416 HA 0.01 0.11 0.36 -0.75 4.39 4.12 7hscA1 THR 416 HB 0.01 0.03 -0.04 -0.04 4.32 4.28 7hscA1 THR 416 HG23 0.03 0.02 0.16 -0.04 1.22 1.38 7hscA1 THR 417 H 0.01 0.18 0.03 -0.55 8.28 7.95 7hscA1 THR 417 HA 0.01 0.17 0.33 -0.75 4.39 4.15 7hscA1 THR 417 HB 0.01 -0.02 0.14 -0.04 4.32 4.42 7hscA1 THR 417 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 7hscA1 ILE 418 H 0.02 0.40 0.49 -0.55 8.25 8.61 7hscA1 ILE 418 HA 0.02 -0.00 0.28 -0.75 4.18 3.73 7hscA1 ILE 418 HB 0.03 -0.07 -0.11 -0.04 1.89 1.69 7hscA1 ILE 418 HG12 0.02 -0.08 0.10 -0.04 1.49 1.49 7hscA1 ILE 418 HG13 0.01 0.22 0.01 -0.04 1.21 1.41 7hscA1 ILE 418 HG23 0.03 0.01 -0.02 -0.04 0.93 0.91 7hscA1 ILE 418 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 7hscA1 PRO 419 HA 0.02 0.03 0.17 -0.51 4.44 4.15 7hscA1 PRO 419 HB2 0.02 0.07 0.10 -0.04 2.28 2.42 7hscA1 PRO 419 HB3 0.01 -0.27 0.20 -0.04 2.02 1.93 7hscA1 PRO 419 HG2 0.01 0.05 0.08 -0.04 2.03 2.14 7hscA1 PRO 419 HG3 0.01 -0.04 0.13 -0.04 2.03 2.09 7hscA1 PRO 419 HD2 0.01 0.13 0.10 -0.04 3.68 3.88 7hscA1 PRO 419 HD3 0.01 -0.00 0.39 -0.04 3.65 4.01 7hscA1 THR 420 H 0.03 0.33 0.26 -0.55 8.28 8.35 7hscA1 THR 420 HA 0.02 0.12 0.74 -0.75 4.39 4.52 7hscA1 THR 420 HB 0.02 0.33 -0.20 -0.04 4.32 4.43 7hscA1 THR 420 HG23 0.04 -0.04 -0.08 -0.04 1.22 1.10 7hscA1 LYS 421 H 0.03 0.21 0.14 -0.55 8.42 8.25 7hscA1 LYS 421 HA 0.07 0.32 0.97 -0.75 4.32 4.93 7hscA1 LYS 421 HB2 0.04 -0.04 -0.00 -0.04 1.87 1.83 7hscA1 LYS 421 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 7hscA1 LYS 421 HG2 0.05 0.00 -0.27 -0.04 1.46 1.20 7hscA1 LYS 421 HG3 0.06 0.00 -0.16 -0.04 1.46 1.32 7hscA1 LYS 421 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 7hscA1 LYS 421 HD3 0.04 -0.00 -0.10 -0.04 1.68 1.57 7hscA1 LYS 421 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.90 7hscA1 LYS 421 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 7hscA1 GLN 422 H 0.09 0.60 0.23 -0.55 8.47 8.84 7hscA1 GLN 422 HA 0.02 0.19 0.84 -0.75 4.36 4.66 7hscA1 GLN 422 HB2 -0.03 -0.01 0.03 -0.04 2.15 2.10 7hscA1 GLN 422 HB3 -0.06 -0.03 -0.03 -0.04 2.02 1.86 7hscA1 GLN 422 HG2 -0.05 0.26 -0.01 -0.04 2.40 2.56 7hscA1 GLN 422 HG3 -0.01 0.03 0.02 -0.04 2.39 2.38 7hscA1 GLN 422 HE21 -0.02 0.20 0.02 -0.04 6.97 7.13 7hscA1 GLN 422 HE22 -0.00 -0.07 -0.07 -0.04 7.69 7.50 7hscA1 THR 423 H 0.02 0.24 0.09 -0.55 8.28 8.09 7hscA1 THR 423 HA 0.10 0.11 0.75 -0.75 4.39 4.60 7hscA1 THR 423 HB 0.05 -0.02 -0.08 -0.04 4.32 4.24 7hscA1 THR 423 HG23 0.06 0.01 -0.21 -0.04 1.22 1.04 7hscA1 GLN 424 H 0.13 0.46 0.05 -0.55 8.47 8.56 7hscA1 GLN 424 HA 0.03 0.19 0.91 -0.75 4.36 4.74 7hscA1 GLN 424 HB2 0.02 -0.05 -0.02 -0.04 2.15 2.06 7hscA1 GLN 424 HB3 0.23 0.03 0.16 -0.04 2.02 2.40 7hscA1 GLN 424 HG2 0.06 -0.06 -0.08 -0.04 2.40 2.28 7hscA1 GLN 424 HG3 -0.08 0.07 -0.26 -0.04 2.39 2.08 7hscA1 GLN 424 HE21 -0.25 0.01 -0.05 -0.04 6.97 6.65 7hscA1 GLN 424 HE22 -0.11 0.02 -0.01 -0.04 7.69 7.55 7hscA1 THR 425 H 0.03 0.20 0.07 -0.55 8.28 8.04 7hscA1 THR 425 HA 0.13 0.05 0.54 -0.75 4.39 4.36 7hscA1 THR 425 HB 0.01 0.03 0.13 -0.04 4.32 4.45 7hscA1 THR 425 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 7hscA1 PHE 426 H 0.29 0.64 0.57 -0.55 8.34 9.29 7hscA1 PHE 426 HA 0.01 0.20 0.95 -0.75 4.62 5.03 7hscA1 PHE 426 HB2 0.02 -0.04 0.25 -0.04 3.15 3.33 7hscA1 PHE 426 HB3 0.01 -0.06 0.31 -0.04 3.06 3.28 7hscA1 PHE 426 HD2 0.03 -0.03 -0.11 -0.04 7.28 7.13 7hscA1 PHE 426 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 7hscA1 PHE 426 HZ 0.03 -0.01 -0.08 -0.04 7.32 7.22 7hscA1 THR 427 H 0.14 0.55 0.07 -0.55 8.28 8.49 7hscA1 THR 427 HA 0.07 0.11 0.87 -0.75 4.39 4.69 7hscA1 THR 427 HB 0.02 0.02 -0.05 -0.04 4.32 4.27 7hscA1 THR 427 HG23 0.01 -0.03 0.11 -0.04 1.22 1.27 7hscA1 THR 428 H 0.04 0.32 0.13 -0.55 8.28 8.22 7hscA1 THR 428 HA 0.08 0.00 0.81 -0.75 4.39 4.53 7hscA1 THR 428 HB 0.05 -0.08 0.02 -0.04 4.32 4.27 7hscA1 THR 428 HG23 0.04 -0.01 -0.35 -0.04 1.22 0.85 7hscA1 TYR 429 H 0.16 0.04 0.14 -0.55 8.29 8.08 7hscA1 TYR 429 HA 0.01 0.18 0.68 -0.75 4.56 4.67 7hscA1 TYR 429 HB2 0.01 -0.25 0.07 -0.04 3.06 2.85 7hscA1 TYR 429 HB3 0.00 0.02 0.11 -0.04 2.98 3.07 7hscA1 TYR 429 HD2 0.00 -0.11 -0.20 -0.04 7.15 6.81 7hscA1 TYR 429 HE2 0.00 0.05 -0.11 -0.04 6.85 6.75 7hscA1 SER 430 H 0.16 -0.02 0.06 -0.55 8.46 8.11 7hscA1 SER 430 HA 0.10 0.11 0.55 -0.75 4.49 4.50 7hscA1 SER 430 HB2 0.06 0.03 -0.15 -0.04 3.95 3.84 7hscA1 SER 430 HB3 0.05 0.13 -0.04 -0.04 3.93 4.03 7hscA1 ASP 431 H 0.03 0.15 0.10 -0.55 8.40 8.13 7hscA1 ASP 431 HA 0.00 -0.11 0.69 -0.75 4.63 4.45 7hscA1 ASP 431 HB2 0.00 0.04 -0.00 -0.04 2.71 2.71 7hscA1 ASP 431 HB3 -0.01 0.03 0.03 -0.04 2.70 2.72 7hscA1 ASN 432 H 0.01 0.12 0.33 -0.55 8.53 8.44 7hscA1 ASN 432 HA 0.01 -0.12 0.43 -0.75 4.76 4.33 7hscA1 ASN 432 HB2 0.01 0.18 0.11 -0.04 2.88 3.14 7hscA1 ASN 432 HB3 0.01 -0.00 -0.03 -0.04 2.79 2.72 7hscA1 ASN 432 HD21 0.01 0.07 -0.38 -0.04 7.03 6.68 7hscA1 ASN 432 HD22 0.00 -0.01 -0.22 -0.04 7.74 7.48 7hscA1 GLN 433 H 0.01 -0.00 0.02 -0.55 8.47 7.96 7hscA1 GLN 433 HA 0.02 -0.07 0.19 -0.75 4.36 3.73 7hscA1 GLN 433 HB2 0.01 0.04 -0.17 -0.04 2.15 1.99 7hscA1 GLN 433 HB3 0.01 0.16 -0.27 -0.04 2.02 1.88 7hscA1 GLN 433 HG2 0.01 0.05 0.12 -0.04 2.40 2.54 7hscA1 GLN 433 HG3 0.01 -0.18 0.00 -0.04 2.39 2.18 7hscA1 GLN 433 HE21 0.01 0.52 0.07 -0.04 6.97 7.53 7hscA1 GLN 433 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 7hscA1 PRO 434 HA 0.02 0.19 0.55 -0.51 4.44 4.68 7hscA1 PRO 434 HB2 0.03 -0.04 0.12 -0.04 2.28 2.35 7hscA1 PRO 434 HB3 0.04 0.06 0.13 -0.04 2.02 2.20 7hscA1 PRO 434 HG2 0.07 -0.20 0.03 -0.04 2.03 1.89 7hscA1 PRO 434 HG3 0.05 0.13 -0.09 -0.04 2.03 2.09 7hscA1 PRO 434 HD2 0.03 0.05 -0.00 -0.04 3.68 3.72 7hscA1 PRO 434 HD3 0.03 0.26 -0.54 -0.04 3.65 3.36 7hscA1 GLY 435 H -0.00 0.04 -0.08 -0.55 8.43 7.85 7hscA1 GLY 435 HA2 -0.02 -0.04 0.44 -0.51 4.01 3.88 7hscA1 GLY 435 HA3 -0.02 0.12 0.45 -0.51 4.01 4.06 7hscA1 VAL 436 H -0.06 0.24 0.17 -0.55 8.24 8.05 7hscA1 VAL 436 HA -0.08 0.06 0.40 -0.75 4.13 3.75 7hscA1 VAL 436 HB -0.18 0.05 -0.13 -0.04 2.12 1.83 7hscA1 VAL 436 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 7hscA1 VAL 436 HG23 -0.10 -0.00 0.01 -0.04 0.95 0.82 7hscA1 LEU 437 H -0.11 0.22 0.18 -0.55 8.37 8.11 7hscA1 LEU 437 HA -0.17 0.11 0.81 -0.75 4.35 4.35 7hscA1 LEU 437 HB2 -0.07 -0.00 0.06 -0.04 1.64 1.58 7hscA1 LEU 437 HB3 -0.08 0.04 0.20 -0.04 1.64 1.77 7hscA1 LEU 437 HG -0.05 -0.02 -0.04 -0.04 1.64 1.50 7hscA1 LEU 437 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.74 7hscA1 LEU 437 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.59 7hscA1 ILE 438 H -0.39 0.69 0.36 -0.55 8.25 8.37 7hscA1 ILE 438 HA -0.24 0.13 0.63 -0.75 4.18 3.95 7hscA1 ILE 438 HB -0.42 -0.09 -0.11 -0.04 1.89 1.23 7hscA1 ILE 438 HG12 -1.51 0.15 0.07 -0.04 1.49 0.16 7hscA1 ILE 438 HG13 -0.95 -0.05 -0.05 -0.04 1.21 0.12 7hscA1 ILE 438 HG23 -0.21 -0.01 -0.08 -0.04 0.93 0.59 7hscA1 ILE 438 HD13 -0.38 -0.03 -0.19 -0.04 0.88 0.23 7hscA1 GLN 439 H -0.08 0.42 0.19 -0.55 8.47 8.46 7hscA1 GLN 439 HA 0.04 0.00 0.90 -0.75 4.36 4.55 7hscA1 GLN 439 HB2 0.02 0.14 0.08 -0.04 2.15 2.35 7hscA1 GLN 439 HB3 0.10 -0.04 -0.04 -0.04 2.02 2.01 7hscA1 GLN 439 HG2 -0.01 0.03 -0.37 -0.04 2.40 2.00 7hscA1 GLN 439 HG3 -0.05 0.11 -0.40 -0.04 2.39 2.01 7hscA1 GLN 439 HE21 -0.02 -0.00 -0.13 -0.04 6.97 6.77 7hscA1 GLN 439 HE22 -0.01 -0.02 -0.09 -0.04 7.69 7.53 7hscA1 VAL 440 H 0.08 0.08 0.18 -0.55 8.24 8.03 7hscA1 VAL 440 HA 0.12 0.13 0.97 -0.75 4.13 4.59 7hscA1 VAL 440 HB 0.02 0.07 0.33 -0.04 2.12 2.49 7hscA1 VAL 440 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 7hscA1 VAL 440 HG23 -0.12 0.01 -0.05 -0.04 0.95 0.76 7hscA1 TYR 441 H 0.23 0.49 0.22 -0.55 8.29 8.68 7hscA1 TYR 441 HA 0.03 0.22 0.59 -0.75 4.56 4.65 7hscA1 TYR 441 HB2 0.04 -0.04 -0.11 -0.04 3.06 2.91 7hscA1 TYR 441 HB3 0.04 0.08 -0.23 -0.04 2.98 2.82 7hscA1 TYR 441 HD2 0.02 -0.06 -0.42 -0.04 7.15 6.64 7hscA1 TYR 441 HE2 0.01 -0.05 -0.13 -0.04 6.85 6.64 7hscA1 GLU 442 H 0.00 0.87 0.16 -0.55 8.60 9.09 7hscA1 GLU 442 HA 0.10 0.01 0.86 -0.75 4.29 4.51 7hscA1 GLU 442 HB2 0.05 0.02 0.05 -0.04 2.09 2.17 7hscA1 GLU 442 HB3 0.01 0.16 0.17 -0.04 1.99 2.29 7hscA1 GLU 442 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 7hscA1 GLU 442 HG3 0.04 -0.06 -0.13 -0.04 2.34 2.15 7hscA1 GLY 443 H 0.10 0.31 0.11 -0.55 8.43 8.40 7hscA1 GLY 443 HA2 0.06 -0.05 0.39 -0.51 4.01 3.90 7hscA1 GLY 443 HA3 0.08 0.14 0.89 -0.51 4.01 4.61 7hscA1 GLU 444 H 0.06 0.05 0.02 -0.55 8.60 8.19 7hscA1 GLU 444 HA 0.06 -0.04 0.27 -0.75 4.29 3.82 7hscA1 GLU 444 HB2 0.12 0.16 -0.13 -0.04 2.09 2.20 7hscA1 GLU 444 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 7hscA1 GLU 444 HG2 0.01 0.23 -0.06 -0.04 2.34 2.47 7hscA1 GLU 444 HG3 0.06 -0.07 -0.00 -0.04 2.34 2.30 7hscA1 ARG 445 H 0.02 0.05 0.05 -0.55 8.46 8.04 7hscA1 ARG 445 HA -0.04 0.07 0.39 -0.75 4.34 4.00 7hscA1 ARG 445 HB2 0.01 -0.09 0.02 -0.04 1.90 1.80 7hscA1 ARG 445 HB3 -0.02 0.10 -0.20 -0.04 1.80 1.64 7hscA1 ARG 445 HG2 0.03 -0.03 -0.44 -0.04 1.67 1.19 7hscA1 ARG 445 HG3 0.03 0.01 -0.09 -0.04 1.67 1.57 7hscA1 ARG 445 HD2 -0.21 -0.14 0.08 -0.04 3.22 2.91 7hscA1 ARG 445 HD3 -0.22 0.18 0.08 -0.04 3.22 3.22 7hscA1 ALA 446 H -0.13 0.17 0.10 -0.55 8.40 8.00 7hscA1 ALA 446 HA -0.06 -0.12 0.14 -0.75 4.34 3.55 7hscA1 ALA 446 HB3 -0.10 0.05 0.10 -0.04 1.41 1.42 7hscA1 MET 447 H -0.04 -0.05 -0.18 -0.55 8.47 7.66 7hscA1 MET 447 HA -0.04 -0.19 0.27 -0.75 4.52 3.80 7hscA1 MET 447 HB2 -0.03 0.11 0.05 -0.04 2.15 2.23 7hscA1 MET 447 HB3 -0.05 0.08 0.05 -0.04 2.03 2.06 7hscA1 MET 447 HG2 -0.02 0.19 -0.25 -0.04 2.63 2.50 7hscA1 MET 447 HG3 -0.02 0.02 -0.01 -0.04 2.56 2.51 7hscA1 MET 447 HE3 -0.15 0.03 -0.14 -0.04 2.10 1.80 7hscA1 THR 448 H -0.06 -0.09 0.08 -0.55 8.28 7.66 7hscA1 THR 448 HA -0.07 -0.05 0.26 -0.75 4.39 3.77 7hscA1 THR 448 HB -0.03 -0.02 0.13 -0.04 4.32 4.36 7hscA1 THR 448 HG23 -0.08 0.03 -0.15 -0.04 1.22 0.98 7hscA1 LYS 449 H -0.01 -0.13 0.01 -0.55 8.42 7.74 7hscA1 LYS 449 HA 0.02 0.24 0.63 -0.75 4.32 4.46 7hscA1 LYS 449 HB2 0.02 0.07 0.04 -0.04 1.87 1.95 7hscA1 LYS 449 HB3 0.04 -0.20 0.06 -0.04 1.79 1.65 7hscA1 LYS 449 HG2 0.02 0.12 -0.04 -0.04 1.46 1.51 7hscA1 LYS 449 HG3 0.01 0.07 -0.10 -0.04 1.46 1.41 7hscA1 LYS 449 HD2 0.03 -0.19 -0.03 -0.04 1.69 1.46 7hscA1 LYS 449 HD3 0.03 0.05 -0.10 -0.04 1.68 1.63 7hscA1 LYS 449 HE2 0.03 0.06 -0.05 -0.04 2.99 2.98 7hscA1 LYS 449 HE3 0.03 0.03 -0.06 -0.04 2.99 2.94 7hscA1 ASP 450 H 0.09 -0.08 -0.01 -0.55 8.40 7.85 7hscA1 ASP 450 HA 0.24 -0.01 0.20 -0.75 4.63 4.30 7hscA1 ASP 450 HB2 0.09 0.01 0.09 -0.04 2.71 2.85 7hscA1 ASP 450 HB3 0.08 0.16 0.27 -0.04 2.70 3.17 7hscA1 ASN 451 H 0.31 0.03 -0.02 -0.55 8.53 8.30 7hscA1 ASN 451 HA 0.05 0.13 0.48 -0.75 4.76 4.67 7hscA1 ASN 451 HB2 0.24 0.07 -0.33 -0.04 2.88 2.82 7hscA1 ASN 451 HB3 0.12 0.08 -0.11 -0.04 2.79 2.84 7hscA1 ASN 451 HD21 0.08 -0.12 -0.62 -0.04 7.03 6.34 7hscA1 ASN 451 HD22 0.05 0.08 -0.10 -0.04 7.74 7.74 7hscA1 ASN 452 H -0.01 0.46 0.08 -0.55 8.53 8.51 7hscA1 ASN 452 HA -0.15 0.18 0.61 -0.75 4.76 4.65 7hscA1 ASN 452 HB2 -0.03 0.05 0.27 -0.04 2.88 3.13 7hscA1 ASN 452 HB3 -0.06 0.06 0.04 -0.04 2.79 2.78 7hscA1 ASN 452 HD21 -0.05 0.11 0.01 -0.04 7.03 7.07 7hscA1 ASN 452 HD22 -0.02 0.00 -0.06 -0.04 7.74 7.62 7hscA1 LEU 453 H -0.44 0.29 0.15 -0.55 8.37 7.83 7hscA1 LEU 453 HA -0.54 0.17 0.65 -0.75 4.35 3.88 7hscA1 LEU 453 HB2 -0.95 -0.01 0.02 -0.04 1.64 0.65 7hscA1 LEU 453 HB3 -0.30 0.01 0.14 -0.04 1.64 1.45 7hscA1 LEU 453 HG -0.08 -0.03 -0.27 -0.04 1.64 1.22 7hscA1 LEU 453 HD13 0.08 0.01 -0.18 -0.04 0.93 0.79 7hscA1 LEU 453 HD23 0.07 0.01 -0.07 -0.04 0.89 0.85 7hscA1 LEU 454 H -0.09 0.69 0.35 -0.55 8.37 8.77 7hscA1 LEU 454 HA -0.04 0.07 0.52 -0.75 4.35 4.15 7hscA1 LEU 454 HB2 -0.03 -0.03 0.02 -0.04 1.64 1.56 7hscA1 LEU 454 HB3 -0.04 0.12 0.15 -0.04 1.64 1.83 7hscA1 LEU 454 HG -0.02 -0.03 -0.08 -0.04 1.64 1.47 7hscA1 LEU 454 HD13 -0.05 0.01 -0.27 -0.04 0.93 0.57 7hscA1 LEU 454 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 7hscA1 GLY 455 H -0.01 0.19 0.12 -0.55 8.43 8.18 7hscA1 GLY 455 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 7hscA1 GLY 455 HA3 0.00 0.05 0.58 -0.51 4.01 4.13 7hscA1 LYS 456 H 0.08 0.06 0.24 -0.55 8.42 8.24 7hscA1 LYS 456 HA 0.12 0.09 0.54 -0.75 4.32 4.31 7hscA1 LYS 456 HB2 0.03 0.17 0.13 -0.04 1.87 2.16 7hscA1 LYS 456 HB3 0.06 -0.16 0.04 -0.04 1.79 1.68 7hscA1 LYS 456 HG2 0.03 0.08 -0.11 -0.04 1.46 1.43 7hscA1 LYS 456 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 7hscA1 LYS 456 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.60 7hscA1 LYS 456 HD3 0.02 0.03 -0.10 -0.04 1.68 1.59 7hscA1 LYS 456 HE2 0.06 -0.05 -0.11 -0.04 2.99 2.85 7hscA1 LYS 456 HE3 0.04 -0.03 -0.12 -0.04 2.99 2.84 7hscA1 PHE 457 H 0.06 0.60 0.31 -0.55 8.34 8.76 7hscA1 PHE 457 HA -0.03 0.12 0.61 -0.75 4.62 4.57 7hscA1 PHE 457 HB2 -0.03 0.02 -0.03 -0.04 3.15 3.07 7hscA1 PHE 457 HB3 -0.04 0.08 -0.22 -0.04 3.06 2.85 7hscA1 PHE 457 HD2 -0.05 -0.03 -0.23 -0.04 7.28 6.92 7hscA1 PHE 457 HE2 -0.09 -0.00 -0.02 -0.04 7.38 7.23 7hscA1 PHE 457 HZ -0.08 -0.10 -0.19 -0.04 7.32 6.91 7hscA1 GLU 458 H 0.09 0.18 0.12 -0.55 8.60 8.44 7hscA1 GLU 458 HA -0.15 0.21 0.95 -0.75 4.29 4.54 7hscA1 GLU 458 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 7hscA1 GLU 458 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 7hscA1 GLU 458 HG2 -0.05 0.05 -0.33 -0.04 2.34 1.97 7hscA1 GLU 458 HG3 -0.06 -0.01 -0.16 -0.04 2.34 2.08 7hscA1 LEU 459 H -0.18 0.77 0.26 -0.55 8.37 8.67 7hscA1 LEU 459 HA 0.04 0.14 0.83 -0.75 4.35 4.61 7hscA1 LEU 459 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.59 7hscA1 LEU 459 HB3 -0.11 -0.05 0.12 -0.04 1.64 1.55 7hscA1 LEU 459 HG 0.07 0.01 -0.04 -0.04 1.64 1.64 7hscA1 LEU 459 HD13 0.01 -0.03 -0.35 -0.04 0.93 0.52 7hscA1 LEU 459 HD23 0.10 0.00 0.05 -0.04 0.89 1.00 7hscA1 THR 460 H 0.02 0.27 0.09 -0.55 8.28 8.11 7hscA1 THR 460 HA -0.01 0.01 0.59 -0.75 4.39 4.23 7hscA1 THR 460 HB -0.00 0.01 0.11 -0.04 4.32 4.40 7hscA1 THR 460 HG23 -0.02 0.01 -0.36 -0.04 1.22 0.81 7hscA1 GLY 461 H 0.00 0.10 0.08 -0.55 8.43 8.06 7hscA1 GLY 461 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 7hscA1 GLY 461 HA3 0.01 0.17 0.67 -0.51 4.01 4.35 7hscA1 ILE 462 H 0.01 0.10 0.06 -0.55 8.25 7.87 7hscA1 ILE 462 HA 0.01 0.12 0.24 -0.75 4.18 3.79 7hscA1 ILE 462 HB 0.01 -0.00 -0.07 -0.04 1.89 1.79 7hscA1 ILE 462 HG12 0.00 0.03 -0.29 -0.04 1.49 1.19 7hscA1 ILE 462 HG13 0.01 -0.11 -0.48 -0.04 1.21 0.59 7hscA1 ILE 462 HG23 0.02 0.03 -0.19 -0.04 0.93 0.75 7hscA1 ILE 462 HD13 0.00 -0.01 -0.24 -0.04 0.88 0.59 7hscA1 PRO 463 HA 0.01 0.18 0.42 -0.51 4.44 4.54 7hscA1 PRO 463 HB2 0.01 0.03 0.00 -0.04 2.28 2.29 7hscA1 PRO 463 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 7hscA1 PRO 463 HG2 0.02 -0.11 0.23 -0.04 2.03 2.13 7hscA1 PRO 463 HG3 0.02 -0.11 0.11 -0.04 2.03 2.01 7hscA1 PRO 463 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 7hscA1 PRO 463 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 7hscA1 PRO 464 HA 0.01 -0.15 0.37 -0.51 4.44 4.16 7hscA1 PRO 464 HB2 0.01 0.04 0.05 -0.04 2.28 2.33 7hscA1 PRO 464 HB3 0.01 0.08 -0.01 -0.04 2.02 2.06 7hscA1 PRO 464 HG2 0.01 0.02 0.16 -0.04 2.03 2.18 7hscA1 PRO 464 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 7hscA1 PRO 464 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 7hscA1 PRO 464 HD3 0.01 0.30 0.26 -0.04 3.65 4.18 7hscA1 ALA 465 H 0.01 0.11 0.36 -0.55 8.40 8.33 7hscA1 ALA 465 HA 0.00 0.25 0.75 -0.75 4.34 4.59 7hscA1 ALA 465 HB3 0.00 0.01 -0.15 -0.04 1.41 1.23 7hscA1 PRO 466 HA -0.00 0.03 0.36 -0.51 4.44 4.33 7hscA1 PRO 466 HB2 -0.01 0.06 0.18 -0.04 2.28 2.47 7hscA1 PRO 466 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 7hscA1 PRO 466 HG2 -0.01 0.07 0.14 -0.04 2.03 2.19 7hscA1 PRO 466 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 7hscA1 PRO 466 HD2 -0.00 0.11 0.15 -0.04 3.68 3.90 7hscA1 PRO 466 HD3 -0.00 0.16 0.15 -0.04 3.65 3.92 7hscA1 ARG 467 H -0.00 0.21 0.29 -0.55 8.46 8.41 7hscA1 ARG 467 HA -0.02 0.10 0.19 -0.75 4.34 3.86 7hscA1 ARG 467 HB2 -0.03 -0.11 -0.27 -0.04 1.90 1.46 7hscA1 ARG 467 HB3 -0.04 0.12 0.08 -0.04 1.80 1.92 7hscA1 ARG 467 HG2 -0.11 0.01 -0.04 -0.04 1.67 1.48 7hscA1 ARG 467 HG3 -0.07 0.19 -0.11 -0.04 1.67 1.64 7hscA1 ARG 467 HD2 -0.07 0.07 0.06 -0.04 3.22 3.24 7hscA1 ARG 467 HD3 -0.02 -0.15 0.01 -0.04 3.22 3.01 7hscA1 GLY 468 H -0.03 0.27 0.04 -0.55 8.43 8.17 7hscA1 GLY 468 HA2 -0.02 0.08 0.42 -0.51 4.01 3.97 7hscA1 GLY 468 HA3 -0.04 0.06 0.43 -0.51 4.01 3.94 7hscA1 VAL 469 H -0.01 0.16 -1.10 -0.55 8.24 6.74 7hscA1 VAL 469 HA -0.00 0.14 0.64 -0.75 4.13 4.16 7hscA1 VAL 469 HB -0.01 0.06 -0.09 -0.04 2.12 2.04 7hscA1 VAL 469 HG13 -0.01 0.04 -0.29 -0.04 0.97 0.67 7hscA1 VAL 469 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 7hscA1 PRO 470 HA 0.01 0.15 0.60 -0.51 4.44 4.70 7hscA1 PRO 470 HB2 0.02 -0.04 -0.00 -0.04 2.28 2.22 7hscA1 PRO 470 HB3 0.02 0.23 0.22 -0.04 2.02 2.45 7hscA1 PRO 470 HG2 0.02 0.12 0.12 -0.04 2.03 2.25 7hscA1 PRO 470 HG3 0.01 0.08 0.28 -0.04 2.03 2.36 7hscA1 PRO 470 HD2 0.01 0.03 -0.02 -0.04 3.68 3.66 7hscA1 PRO 470 HD3 0.00 0.04 -0.16 -0.04 3.65 3.48 7hscA1 GLN 471 H 0.02 0.15 0.21 -0.55 8.47 8.31 7hscA1 GLN 471 HA 0.05 0.08 0.80 -0.75 4.36 4.54 7hscA1 GLN 471 HB2 0.05 0.14 0.04 -0.04 2.15 2.33 7hscA1 GLN 471 HB3 0.03 0.08 -0.37 -0.04 2.02 1.72 7hscA1 GLN 471 HG2 0.02 0.13 0.01 -0.04 2.40 2.52 7hscA1 GLN 471 HG3 0.03 -0.15 -0.03 -0.04 2.39 2.20 7hscA1 GLN 471 HE21 0.01 0.36 0.04 -0.04 6.97 7.34 7hscA1 GLN 471 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.59 7hscA1 ILE 472 H 0.08 0.87 0.32 -0.55 8.25 8.97 7hscA1 ILE 472 HA 0.05 0.18 0.91 -0.75 4.18 4.57 7hscA1 ILE 472 HB 0.03 -0.03 -0.26 -0.04 1.89 1.59 7hscA1 ILE 472 HG12 0.10 0.09 -0.02 -0.04 1.49 1.62 7hscA1 ILE 472 HG13 -0.01 -0.05 -0.10 -0.04 1.21 1.01 7hscA1 ILE 472 HG23 0.02 0.00 -0.37 -0.04 0.93 0.54 7hscA1 ILE 472 HD13 0.03 -0.00 -0.27 -0.04 0.88 0.60 7hscA1 GLU 473 H 0.07 0.74 0.37 -0.55 8.60 9.23 7hscA1 GLU 473 HA 0.13 0.16 0.69 -0.75 4.29 4.52 7hscA1 GLU 473 HB2 0.07 -0.01 0.12 -0.04 2.09 2.23 7hscA1 GLU 473 HB3 0.08 -0.02 0.17 -0.04 1.99 2.17 7hscA1 GLU 473 HG2 0.08 -0.02 -0.17 -0.04 2.34 2.19 7hscA1 GLU 473 HG3 0.09 -0.01 -0.38 -0.04 2.34 2.01 7hscA1 VAL 474 H 0.21 0.69 0.31 -0.55 8.24 8.90 7hscA1 VAL 474 HA 0.13 0.07 0.78 -0.75 4.13 4.35 7hscA1 VAL 474 HB 0.21 0.01 0.18 -0.04 2.12 2.47 7hscA1 VAL 474 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 7hscA1 VAL 474 HG23 -0.25 0.01 -0.00 -0.04 0.95 0.66 7hscA1 THR 475 H 0.16 0.73 0.28 -0.55 8.28 8.91 7hscA1 THR 475 HA 0.20 0.14 0.75 -0.75 4.39 4.73 7hscA1 THR 475 HB 0.09 0.07 0.21 -0.04 4.32 4.65 7hscA1 THR 475 HG23 0.08 0.01 -0.11 -0.04 1.22 1.16 7hscA1 PHE 476 H 0.28 0.75 0.30 -0.55 8.34 9.12 7hscA1 PHE 476 HA 0.03 0.12 0.77 -0.75 4.62 4.78 7hscA1 PHE 476 HB2 0.04 -0.02 0.16 -0.04 3.15 3.28 7hscA1 PHE 476 HB3 0.03 -0.02 0.04 -0.04 3.06 3.07 7hscA1 PHE 476 HD2 0.06 0.01 -0.34 -0.04 7.28 6.97 7hscA1 PHE 476 HE2 0.06 -0.00 -0.31 -0.04 7.38 7.10 7hscA1 PHE 476 HZ 0.07 -0.13 -0.28 -0.04 7.32 6.93 7hscA1 ASP 477 H 0.06 0.61 0.14 -0.55 8.40 8.67 7hscA1 ASP 477 HA 0.07 0.22 0.89 -0.75 4.63 5.05 7hscA1 ASP 477 HB2 0.04 -0.03 -0.03 -0.04 2.71 2.65 7hscA1 ASP 477 HB3 0.01 0.09 0.19 -0.04 2.70 2.96 7hscA1 ILE 478 H 0.07 0.78 0.27 -0.55 8.25 8.83 7hscA1 ILE 478 HA 0.03 0.10 0.67 -0.75 4.18 4.22 7hscA1 ILE 478 HB 0.06 -0.04 0.13 -0.04 1.89 2.00 7hscA1 ILE 478 HG12 0.10 -0.06 -0.17 -0.04 1.49 1.32 7hscA1 ILE 478 HG13 0.16 0.07 -0.16 -0.04 1.21 1.24 7hscA1 ILE 478 HG23 0.04 0.02 -0.20 -0.04 0.93 0.75 7hscA1 ILE 478 HD13 0.15 0.00 -0.05 -0.04 0.88 0.94 7hscA1 ASP 479 H 0.01 0.82 0.38 -0.55 8.40 9.06 7hscA1 ASP 479 HA 0.01 0.15 0.76 -0.75 4.63 4.80 7hscA1 ASP 479 HB2 -0.00 0.05 0.16 -0.04 2.71 2.88 7hscA1 ASP 479 HB3 0.00 -0.06 0.05 -0.04 2.70 2.65 7hscA1 ALA 480 H 0.01 0.19 0.13 -0.55 8.40 8.19 7hscA1 ALA 480 HA 0.01 0.16 0.03 -0.75 4.34 3.78 7hscA1 ALA 480 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 7hscA1 ASN 481 H 0.00 0.05 -0.39 -0.55 8.53 7.64 7hscA1 ASN 481 HA 0.00 0.22 0.70 -0.75 4.76 4.93 7hscA1 ASN 481 HB2 -0.00 -0.04 0.06 -0.04 2.88 2.86 7hscA1 ASN 481 HB3 0.00 0.03 0.15 -0.04 2.79 2.93 7hscA1 ASN 481 HD21 -0.00 -0.06 -0.04 -0.04 7.03 6.89 7hscA1 ASN 481 HD22 0.00 0.04 -0.05 -0.04 7.74 7.69 7hscA1 GLY 482 H 0.01 0.28 -0.50 -0.55 8.43 7.67 7hscA1 GLY 482 HA2 0.02 0.03 0.24 -0.51 4.01 3.78 7hscA1 GLY 482 HA3 0.01 -0.01 0.44 -0.51 4.01 3.95 7hscA1 ILE 483 H 0.01 0.31 -0.10 -0.55 8.25 7.92 7hscA1 ILE 483 HA -0.01 0.31 0.86 -0.75 4.18 4.59 7hscA1 ILE 483 HB -0.01 -0.12 0.02 -0.04 1.89 1.75 7hscA1 ILE 483 HG12 -0.01 -0.11 -0.01 -0.04 1.49 1.32 7hscA1 ILE 483 HG13 -0.00 0.12 -0.37 -0.04 1.21 0.91 7hscA1 ILE 483 HG23 -0.02 0.01 -0.34 -0.04 0.93 0.54 7hscA1 ILE 483 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 7hscA1 LEU 484 H -0.02 0.44 0.22 -0.55 8.37 8.47 7hscA1 LEU 484 HA 0.00 0.06 0.47 -0.75 4.35 4.13 7hscA1 LEU 484 HB2 0.03 -0.00 -0.09 -0.04 1.64 1.54 7hscA1 LEU 484 HB3 -0.03 0.03 0.14 -0.04 1.64 1.74 7hscA1 LEU 484 HG -0.17 -0.02 -0.16 -0.04 1.64 1.25 7hscA1 LEU 484 HD13 -0.06 0.03 -0.30 -0.04 0.93 0.56 7hscA1 LEU 484 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 7hscA1 ASN 485 H -0.02 0.55 0.24 -0.55 8.53 8.75 7hscA1 ASN 485 HA -0.11 0.19 0.69 -0.75 4.76 4.78 7hscA1 ASN 485 HB2 -0.03 0.04 0.27 -0.04 2.88 3.12 7hscA1 ASN 485 HB3 -0.06 -0.03 -0.02 -0.04 2.79 2.64 7hscA1 ASN 485 HD21 -0.01 0.45 0.14 -0.04 7.03 7.57 7hscA1 ASN 485 HD22 -0.02 -0.10 -0.03 -0.04 7.74 7.56 7hscA1 VAL 486 H -0.21 0.74 0.29 -0.55 8.24 8.51 7hscA1 VAL 486 HA -0.22 0.18 0.72 -0.75 4.13 4.05 7hscA1 VAL 486 HB -0.21 -0.07 0.09 -0.04 2.12 1.89 7hscA1 VAL 486 HG13 -0.37 -0.01 -0.15 -0.04 0.97 0.40 7hscA1 VAL 486 HG23 -0.23 0.03 0.01 -0.04 0.95 0.72 7hscA1 SER 487 H -0.01 0.87 0.34 -0.55 8.46 9.12 7hscA1 SER 487 HA -0.06 0.28 0.95 -0.75 4.49 4.91 7hscA1 SER 487 HB2 -0.03 0.00 -0.23 -0.04 3.95 3.65 7hscA1 SER 487 HB3 0.04 -0.04 0.09 -0.04 3.93 3.97 7hscA1 ALA 488 H 0.38 0.48 0.27 -0.55 8.40 8.98 7hscA1 ALA 488 HA 0.11 0.18 0.87 -0.75 4.34 4.75 7hscA1 ALA 488 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 7hscA1 VAL 489 H 0.08 0.75 0.31 -0.55 8.24 8.83 7hscA1 VAL 489 HA 0.05 0.35 0.76 -0.75 4.13 4.54 7hscA1 VAL 489 HB 0.06 -0.14 0.12 -0.04 2.12 2.11 7hscA1 VAL 489 HG13 0.04 -0.01 -0.39 -0.04 0.97 0.56 7hscA1 VAL 489 HG23 0.06 0.06 -0.11 -0.04 0.95 0.92 7hscA1 ASP 490 H 0.04 0.97 0.22 -0.55 8.40 9.07 7hscA1 ASP 490 HA 0.03 0.22 0.85 -0.75 4.63 4.97 7hscA1 ASP 490 HB2 0.02 0.07 0.20 -0.04 2.71 2.96 7hscA1 ASP 490 HB3 0.02 -0.03 0.18 -0.04 2.70 2.83 7hscA1 LYS 491 H 0.04 0.43 0.03 -0.55 8.42 8.36 7hscA1 LYS 491 HA 0.03 0.05 0.26 -0.75 4.32 3.90 7hscA1 LYS 491 HB2 0.04 0.02 0.03 -0.04 1.87 1.92 7hscA1 LYS 491 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 7hscA1 LYS 491 HG2 0.02 0.05 -0.17 -0.04 1.46 1.32 7hscA1 LYS 491 HG3 0.03 0.01 -0.03 -0.04 1.46 1.43 7hscA1 LYS 491 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.62 7hscA1 LYS 491 HD3 0.03 0.02 -0.07 -0.04 1.68 1.61 7hscA1 LYS 491 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 7hscA1 LYS 491 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 7hscA1 SER 492 H 0.02 0.12 -0.04 -0.55 8.46 8.02 7hscA1 SER 492 HA 0.01 0.13 0.55 -0.75 4.49 4.43 7hscA1 SER 492 HB2 0.02 0.01 0.11 -0.04 3.95 4.04 7hscA1 SER 492 HB3 0.02 -0.01 0.08 -0.04 3.93 3.97 7hscA1 THR 493 H 0.02 -0.04 -0.38 -0.55 8.28 7.33 7hscA1 THR 493 HA 0.01 0.07 0.42 -0.75 4.39 4.14 7hscA1 THR 493 HB 0.02 -0.02 0.06 -0.04 4.32 4.34 7hscA1 THR 493 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 7hscA1 GLY 494 H 0.02 0.04 -0.47 -0.55 8.43 7.46 7hscA1 GLY 494 HA2 0.02 -0.07 0.27 -0.51 4.01 3.72 7hscA1 GLY 494 HA3 0.02 0.01 0.34 -0.51 4.01 3.86 7hscA1 LYS 495 H 0.02 0.33 -0.17 -0.55 8.42 8.04 7hscA1 LYS 495 HA 0.02 0.12 0.70 -0.75 4.32 4.40 7hscA1 LYS 495 HB2 0.02 0.17 -0.22 -0.04 1.87 1.79 7hscA1 LYS 495 HB3 0.02 0.00 -0.15 -0.04 1.79 1.62 7hscA1 LYS 495 HG2 0.02 0.18 -0.01 -0.04 1.46 1.60 7hscA1 LYS 495 HG3 0.03 -0.21 -0.05 -0.04 1.46 1.19 7hscA1 LYS 495 HD2 0.02 0.01 -0.13 -0.04 1.69 1.55 7hscA1 LYS 495 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 7hscA1 LYS 495 HE2 0.02 0.03 -0.23 -0.04 2.99 2.76 7hscA1 LYS 495 HE3 0.03 -0.14 -0.25 -0.04 2.99 2.59 7hscA1 GLU 496 H 0.02 0.24 0.13 -0.55 8.60 8.45 7hscA1 GLU 496 HA 0.06 0.40 1.04 -0.75 4.29 5.03 7hscA1 GLU 496 HB2 0.04 0.01 -0.22 -0.04 2.09 1.88 7hscA1 GLU 496 HB3 0.04 -0.07 -0.27 -0.04 1.99 1.65 7hscA1 GLU 496 HG2 0.02 0.01 -0.06 -0.04 2.34 2.26 7hscA1 GLU 496 HG3 0.01 -0.00 -0.25 -0.04 2.34 2.05 7hscA1 ASN 497 H 0.10 0.45 0.24 -0.55 8.53 8.77 7hscA1 ASN 497 HA 0.00 0.15 0.71 -0.75 4.76 4.87 7hscA1 ASN 497 HB2 0.18 -0.03 0.07 -0.04 2.88 3.06 7hscA1 ASN 497 HB3 0.05 0.02 0.08 -0.04 2.79 2.89 7hscA1 ASN 497 HD21 0.05 0.00 0.05 -0.04 7.03 7.09 7hscA1 ASN 497 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 7hscA1 LYS 498 H -0.10 0.20 0.14 -0.55 8.42 8.10 7hscA1 LYS 498 HA -0.48 0.40 1.08 -0.75 4.32 4.56 7hscA1 LYS 498 HB2 -0.17 0.02 -0.28 -0.04 1.87 1.40 7hscA1 LYS 498 HB3 -0.11 -0.04 -0.32 -0.04 1.79 1.28 7hscA1 LYS 498 HG2 -0.07 -0.02 -0.04 -0.04 1.46 1.28 7hscA1 LYS 498 HG3 -0.10 -0.01 -0.16 -0.04 1.46 1.15 7hscA1 LYS 498 HD2 -0.05 -0.00 -0.12 -0.04 1.69 1.49 7hscA1 LYS 498 HD3 -0.06 0.01 -0.19 -0.04 1.68 1.40 7hscA1 LYS 498 HE2 -0.03 -0.04 -0.24 -0.04 2.99 2.65 7hscA1 LYS 498 HE3 -0.02 0.03 -0.13 -0.04 2.99 2.82 7hscA1 ILE 499 H -0.61 0.59 0.27 -0.55 8.25 7.96 7hscA1 ILE 499 HA -0.21 0.14 0.81 -0.75 4.18 4.16 7hscA1 ILE 499 HB -0.38 0.06 -0.09 -0.04 1.89 1.44 7hscA1 ILE 499 HG12 -0.12 -0.07 -0.35 -0.04 1.49 0.90 7hscA1 ILE 499 HG13 -0.11 0.02 -0.07 -0.04 1.21 1.01 7hscA1 ILE 499 HG23 -0.49 0.01 0.04 -0.04 0.93 0.45 7hscA1 ILE 499 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.63 7hscA1 THR 500 H -0.11 0.21 0.08 -0.55 8.28 7.91 7hscA1 THR 500 HA -0.09 0.17 0.68 -0.75 4.39 4.40 7hscA1 THR 500 HB -0.06 0.01 0.11 -0.04 4.32 4.34 7hscA1 THR 500 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 7hscA1 ILE 501 H -0.07 0.75 0.13 -0.55 8.25 8.51 7hscA1 ILE 501 HA -0.04 0.08 0.54 -0.75 4.18 4.00 7hscA1 ILE 501 HB -0.04 -0.11 0.21 -0.04 1.89 1.91 7hscA1 ILE 501 HG12 -0.05 -0.05 -0.09 -0.04 1.49 1.26 7hscA1 ILE 501 HG13 -0.09 0.16 -0.01 -0.04 1.21 1.23 7hscA1 ILE 501 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.67 7hscA1 ILE 501 HD13 -0.06 0.00 0.01 -0.04 0.88 0.80 7hscA1 THR 502 H -0.03 0.22 0.20 -0.55 8.28 8.13 7hscA1 THR 502 HA -0.02 0.11 0.67 -0.75 4.39 4.39 7hscA1 THR 502 HB -0.01 0.03 0.01 -0.04 4.32 4.31 7hscA1 THR 502 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 7hscA1 ASN 503 H -0.01 0.23 0.11 -0.55 8.53 8.31 7hscA1 ASN 503 HA -0.01 0.07 0.46 -0.75 4.76 4.53 7hscA1 ASN 503 HB2 -0.00 0.24 0.20 -0.04 2.88 3.27 7hscA1 ASN 503 HB3 -0.00 0.07 0.25 -0.04 2.79 3.06 7hscA1 ASN 503 HD21 0.01 0.25 0.13 -0.04 7.03 7.38 7hscA1 ASN 503 HD22 0.01 -0.11 0.03 -0.04 7.74 7.62 7hscA1 ASP 504 H -0.01 0.55 0.11 -0.55 8.40 8.50 7hscA1 ASP 504 HA -0.01 0.15 0.60 -0.75 4.63 4.62 7hscA1 ASP 504 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 7hscA1 ASP 504 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 7hscA1 LYS 505 H -0.02 0.13 0.11 -0.55 8.42 8.09 7hscA1 LYS 505 HA -0.01 0.12 0.83 -0.75 4.32 4.50 7hscA1 LYS 505 HB2 -0.02 -0.00 0.19 -0.04 1.87 1.99 7hscA1 LYS 505 HB3 -0.02 0.06 0.06 -0.04 1.79 1.84 7hscA1 LYS 505 HG2 -0.01 0.03 0.02 -0.04 1.46 1.45 7hscA1 LYS 505 HG3 -0.01 0.05 -0.25 -0.04 1.46 1.20 7hscA1 LYS 505 HD2 -0.02 0.02 0.03 -0.04 1.69 1.69 7hscA1 LYS 505 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 7hscA1 LYS 505 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 7hscA1 LYS 505 HE3 -0.02 -0.05 0.04 -0.04 2.99 2.92 7hscA1 GLY 506 H -0.01 0.24 0.04 -0.55 8.43 8.15 7hscA1 GLY 506 HA2 -0.02 0.08 0.35 -0.51 4.01 3.90 7hscA1 GLY 506 HA3 -0.02 0.15 0.69 -0.51 4.01 4.31 7hscA1 ARG 506 H -0.01 0.19 -0.21 -0.55 8.46 7.88 7hscA1 ARG 506 HA -0.00 0.01 0.25 -0.75 4.34 3.85 7hscA1 ARG 506 HB2 -0.01 0.09 -0.15 -0.04 1.90 1.79 7hscA1 ARG 506 HB3 -0.00 -0.00 0.15 -0.04 1.80 1.90 7hscA1 ARG 506 HG2 -0.00 0.03 0.02 -0.04 1.67 1.67 7hscA1 ARG 506 HG3 -0.00 0.03 0.00 -0.04 1.67 1.66 7hscA1 ARG 506 HD2 -0.01 0.14 -0.04 -0.04 3.22 3.27 7hscA1 ARG 506 HD3 -0.01 -0.25 -0.23 -0.04 3.22 2.70 7hscA1 LEU 507 H -0.01 0.09 -0.26 -0.55 8.37 7.65 7hscA1 LEU 507 HA 0.00 0.11 0.34 -0.75 4.35 4.05 7hscA1 LEU 507 HB2 0.01 -0.07 -0.06 -0.04 1.64 1.47 7hscA1 LEU 507 HB3 -0.00 0.08 0.03 -0.04 1.64 1.71 7hscA1 LEU 507 HG 0.01 -0.05 0.01 -0.04 1.64 1.57 7hscA1 LEU 507 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 7hscA1 LEU 507 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 7hscA1 SER 508 H 0.00 0.06 -0.25 -0.55 8.46 7.72 7hscA1 SER 508 HA 0.01 0.08 0.27 -0.75 4.49 4.09 7hscA1 SER 508 HB2 0.00 0.09 -0.04 -0.04 3.95 3.97 7hscA1 SER 508 HB3 0.00 0.16 -0.13 -0.04 3.93 3.92 7hscA1 LYS 509 H 0.01 0.19 0.18 -0.55 8.42 8.24 7hscA1 LYS 509 HA 0.01 0.06 0.37 -0.75 4.32 4.00 7hscA1 LYS 509 HB2 0.01 0.06 0.07 -0.04 1.87 1.97 7hscA1 LYS 509 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 7hscA1 LYS 509 HG2 0.01 0.04 -0.06 -0.04 1.46 1.40 7hscA1 LYS 509 HG3 0.00 0.06 0.02 -0.04 1.46 1.51 7hscA1 LYS 509 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 7hscA1 LYS 509 HD3 0.00 -0.04 0.12 -0.04 1.68 1.73 7hscA1 LYS 509 HE2 0.00 0.09 0.03 -0.04 2.99 3.07 7hscA1 LYS 509 HE3 0.00 -0.19 0.07 -0.04 2.99 2.83 7hscA1 GLU 510 H 0.01 0.18 -0.15 -0.55 8.60 8.08 7hscA1 GLU 510 HA 0.01 0.12 0.60 -0.75 4.29 4.27 7hscA1 GLU 510 HB2 0.01 0.04 0.06 -0.04 2.09 2.15 7hscA1 GLU 510 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 7hscA1 GLU 510 HG2 0.00 0.09 0.14 -0.04 2.34 2.53 7hscA1 GLU 510 HG3 0.01 -0.01 0.09 -0.04 2.34 2.38 7hscA1 ASP 511 H 0.01 0.42 0.05 -0.55 8.40 8.33 7hscA1 ASP 511 HA 0.02 0.07 0.48 -0.75 4.63 4.44 7hscA1 ASP 511 HB2 0.01 0.08 0.14 -0.04 2.71 2.89 7hscA1 ASP 511 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 7hscA1 ILE 512 H 0.01 0.43 -0.27 -0.55 8.25 7.88 7hscA1 ILE 512 HA 0.02 -0.10 0.48 -0.75 4.18 3.83 7hscA1 ILE 512 HB 0.01 0.19 0.00 -0.04 1.89 2.06 7hscA1 ILE 512 HG12 0.02 -0.05 -0.42 -0.04 1.49 1.00 7hscA1 ILE 512 HG13 0.02 -0.10 -0.15 -0.04 1.21 0.94 7hscA1 ILE 512 HG23 0.02 0.02 -0.15 -0.04 0.93 0.77 7hscA1 ILE 512 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 7hscA1 GLU 513 H 0.01 0.33 -0.22 -0.55 8.60 8.18 7hscA1 GLU 513 HA 0.02 0.01 0.44 -0.75 4.29 4.00 7hscA1 GLU 513 HB2 0.01 0.04 0.20 -0.04 2.09 2.30 7hscA1 GLU 513 HB3 0.01 0.09 0.21 -0.04 1.99 2.26 7hscA1 GLU 513 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 7hscA1 GLU 513 HG3 0.01 -0.04 0.06 -0.04 2.34 2.34 7hscA1 ARG 514 H 0.02 0.48 -0.13 -0.55 8.46 8.27 7hscA1 ARG 514 HA 0.02 0.08 0.55 -0.75 4.34 4.23 7hscA1 ARG 514 HB2 0.02 -0.02 0.05 -0.04 1.90 1.91 7hscA1 ARG 514 HB3 0.02 0.04 0.11 -0.04 1.80 1.92 7hscA1 ARG 514 HG2 0.02 0.08 0.19 -0.04 1.67 1.92 7hscA1 ARG 514 HG3 0.02 -0.04 -0.07 -0.04 1.67 1.54 7hscA1 ARG 514 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.15 7hscA1 ARG 514 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 7hscA1 MET 515 H 0.03 0.64 0.02 -0.55 8.47 8.60 7hscA1 MET 515 HA 0.04 0.10 0.53 -0.75 4.52 4.43 7hscA1 MET 515 HB2 0.03 0.06 0.18 -0.04 2.15 2.39 7hscA1 MET 515 HB3 0.04 -0.25 0.04 -0.04 2.03 1.82 7hscA1 MET 515 HG2 0.04 -0.05 0.00 -0.04 2.63 2.58 7hscA1 MET 515 HG3 0.03 0.03 0.01 -0.04 2.56 2.59 7hscA1 MET 515 HE3 0.03 -0.06 -0.00 -0.04 2.10 2.02 7hscA1 VAL 516 H 0.03 0.45 0.16 -0.55 8.24 8.33 7hscA1 VAL 516 HA 0.04 -0.23 0.39 -0.75 4.13 3.58 7hscA1 VAL 516 HB 0.03 -0.12 0.14 -0.04 2.12 2.13 7hscA1 VAL 516 HG13 0.02 0.06 0.06 -0.04 0.97 1.07 7hscA1 VAL 516 HG23 0.03 -0.05 0.04 -0.04 0.95 0.93 7hscA1 GLN 517 H 0.03 0.31 -0.35 -0.55 8.47 7.92 7hscA1 GLN 517 HA 0.04 0.04 0.50 -0.75 4.36 4.18 7hscA1 GLN 517 HB2 0.03 0.24 0.10 -0.04 2.15 2.48 7hscA1 GLN 517 HB3 0.02 0.00 0.04 -0.04 2.02 2.05 7hscA1 GLN 517 HG2 0.02 -0.04 0.02 -0.04 2.40 2.35 7hscA1 GLN 517 HG3 0.02 -0.05 0.03 -0.04 2.39 2.35 7hscA1 GLN 517 HE21 0.01 0.49 0.15 -0.04 6.97 7.59 7hscA1 GLN 517 HE22 0.01 -0.08 0.03 -0.04 7.69 7.61 7hscA1 GLU 518 H 0.06 0.17 -0.30 -0.55 8.60 7.98 7hscA1 GLU 518 HA 0.20 0.16 0.76 -0.75 4.29 4.66 7hscA1 GLU 518 HB2 0.19 -0.01 0.07 -0.04 2.09 2.30 7hscA1 GLU 518 HB3 0.10 0.02 0.06 -0.04 1.99 2.13 7hscA1 GLU 518 HG2 0.06 0.15 0.13 -0.04 2.34 2.64 7hscA1 GLU 518 HG3 0.06 0.09 0.18 -0.04 2.34 2.64 7hscA1 ALA 519 H 0.06 0.52 0.04 -0.55 8.40 8.48 7hscA1 ALA 519 HA 0.01 0.14 0.59 -0.75 4.34 4.32 7hscA1 ALA 519 HB3 0.03 -0.04 -0.16 -0.04 1.41 1.20 7hscA1 GLU 520 H 0.03 0.03 0.01 -0.55 8.60 8.13 7hscA1 GLU 520 HA 0.01 0.02 0.09 -0.75 4.29 3.66 7hscA1 GLU 520 HB2 0.02 0.06 0.05 -0.04 2.09 2.18 7hscA1 GLU 520 HB3 0.02 0.07 0.00 -0.04 1.99 2.03 7hscA1 GLU 520 HG2 0.03 -0.09 0.11 -0.04 2.34 2.36 7hscA1 GLU 520 HG3 0.03 -0.10 0.06 -0.04 2.34 2.29 7hscA1 LYS 521 H 0.04 0.32 -0.19 -0.55 8.42 8.04 7hscA1 LYS 521 HA 0.04 0.05 0.52 -0.75 4.32 4.17 7hscA1 LYS 521 HB2 0.04 -0.06 0.10 -0.04 1.87 1.90 7hscA1 LYS 521 HB3 0.07 0.17 0.06 -0.04 1.79 2.04 7hscA1 LYS 521 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 7hscA1 LYS 521 HG3 0.03 0.02 0.08 -0.04 1.46 1.55 7hscA1 LYS 521 HD2 0.10 0.13 -0.01 -0.04 1.69 1.87 7hscA1 LYS 521 HD3 0.07 -0.08 -0.30 -0.04 1.68 1.34 7hscA1 LYS 521 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.90 7hscA1 LYS 521 HE3 -0.01 0.07 0.04 -0.04 2.99 3.05 7hscA1 TYR 522 H 0.14 0.20 -0.31 -0.55 8.29 7.77 7hscA1 TYR 522 HA 0.00 0.04 0.39 -0.75 4.56 4.24 7hscA1 TYR 522 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 7hscA1 TYR 522 HB3 0.01 0.17 0.16 -0.04 2.98 3.28 7hscA1 TYR 522 HD2 0.00 0.01 0.07 -0.04 7.15 7.19 7hscA1 TYR 522 HE2 0.00 0.00 0.02 -0.04 6.85 6.84 7hscA1 LYS 523 H 0.02 0.28 -0.85 -0.55 8.42 7.32 7hscA1 LYS 523 HA -0.13 0.13 0.65 -0.75 4.32 4.21 7hscA1 LYS 523 HB2 -0.05 0.04 -0.38 -0.04 1.87 1.44 7hscA1 LYS 523 HB3 -0.01 -0.01 -0.37 -0.04 1.79 1.36 7hscA1 LYS 523 HG2 -0.04 -0.03 -0.13 -0.04 1.46 1.23 7hscA1 LYS 523 HG3 -0.05 -0.01 -0.03 -0.04 1.46 1.33 7hscA1 LYS 523 HD2 0.00 0.13 -0.16 -0.04 1.69 1.62 7hscA1 LYS 523 HD3 0.00 -0.21 -0.36 -0.04 1.68 1.08 7hscA1 LYS 523 HE2 0.01 -0.07 -0.13 -0.04 2.99 2.76 7hscA1 LYS 523 HE3 -0.01 0.10 -0.06 -0.04 2.99 2.98 7hscA1 ALA 524 H -0.00 0.51 0.15 -0.55 8.40 8.51 7hscA1 ALA 524 HA -0.02 -0.08 0.80 -0.75 4.34 4.29 7hscA1 ALA 524 HB3 -0.01 0.07 0.20 -0.04 1.41 1.64 7hscA1 GLU 525 H 0.02 0.08 -0.24 -0.55 8.60 7.92 7hscA1 GLU 525 HA 0.04 0.12 0.60 -0.75 4.29 4.29 7hscA1 GLU 525 HB2 0.14 0.05 0.19 -0.04 2.09 2.43 7hscA1 GLU 525 HB3 0.15 0.01 -0.03 -0.04 1.99 2.08 7hscA1 GLU 525 HG2 0.04 -0.03 0.03 -0.04 2.34 2.35 7hscA1 GLU 525 HG3 0.04 -0.01 0.05 -0.04 2.34 2.39 7hscA1 ASP 526 H -0.05 -0.05 -0.71 -0.55 8.40 7.04 7hscA1 ASP 526 HA -0.07 0.06 0.49 -0.75 4.63 4.36 7hscA1 ASP 526 HB2 -0.29 0.26 0.40 -0.04 2.71 3.04 7hscA1 ASP 526 HB3 -0.11 -0.04 0.22 -0.04 2.70 2.73 7hscA1 GLU 527 H -0.02 -0.03 -0.87 -0.55 8.60 7.13 7hscA1 GLU 527 HA -0.01 0.21 0.19 -0.75 4.29 3.92 7hscA1 GLU 527 HB2 -0.01 0.16 0.26 -0.04 2.09 2.45 7hscA1 GLU 527 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 7hscA1 GLU 527 HG2 0.01 0.00 -0.08 -0.04 2.34 2.23 7hscA1 GLU 527 HG3 0.01 0.17 -0.51 -0.04 2.34 1.97 7hscA1 LYS 528 H -0.03 0.12 0.17 -0.55 8.42 8.13 7hscA1 LYS 528 HA -0.04 -0.07 0.32 -0.75 4.32 3.78 7hscA1 LYS 528 HB2 -0.04 0.23 0.15 -0.04 1.87 2.17 7hscA1 LYS 528 HB3 -0.06 -0.07 0.20 -0.04 1.79 1.82 7hscA1 LYS 528 HG2 -0.05 -0.00 0.03 -0.04 1.46 1.40 7hscA1 LYS 528 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.42 7hscA1 LYS 528 HD2 -0.03 0.01 -0.21 -0.04 1.69 1.43 7hscA1 LYS 528 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 7hscA1 LYS 528 HE2 -0.02 -0.12 0.23 -0.04 2.99 3.04 7hscA1 LYS 528 HE3 -0.01 0.18 0.11 -0.04 2.99 3.23 7hscA1 GLN 529 H -0.04 0.13 -0.09 -0.55 8.47 7.92 7hscA1 GLN 529 HA -0.06 0.01 0.11 -0.75 4.36 3.66 7hscA1 GLN 529 HB2 -0.08 -0.08 0.18 -0.04 2.15 2.13 7hscA1 GLN 529 HB3 -0.04 -0.17 -0.06 -0.04 2.02 1.71 7hscA1 GLN 529 HG2 -0.05 0.06 0.00 -0.04 2.40 2.37 7hscA1 GLN 529 HG3 -0.06 -0.17 0.01 -0.04 2.39 2.13 7hscA1 GLN 529 HE21 -0.02 -0.10 -0.22 -0.04 6.97 6.59 7hscA1 GLN 529 HE22 0.00 0.66 -0.37 -0.04 7.69 7.94 7hscA1 ARG 530 HA -0.02 0.36 0.67 -0.75 4.34 4.59 7hscA1 ARG 530 HB2 -0.02 -0.18 -0.07 -0.04 1.90 1.58 7hscA1 ARG 530 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.71 7hscA1 ARG 530 HG2 -0.02 0.09 -0.15 -0.04 1.67 1.55 7hscA1 ARG 530 HG3 -0.02 -0.04 -0.11 -0.04 1.67 1.46 7hscA1 ARG 530 HD2 0.00 -0.14 -0.11 -0.04 3.22 2.93 7hscA1 ARG 530 HD3 -0.01 0.25 -0.05 -0.04 3.22 3.37 7hscA1 ASP 531 H -0.03 0.46 -0.43 -0.55 8.40 7.85 7hscA1 ASP 531 HA -0.07 0.01 0.45 -0.75 4.63 4.26 7hscA1 ASP 531 HB2 -0.07 -0.16 0.04 -0.04 2.71 2.47 7hscA1 ASP 531 HB3 -0.07 0.23 0.15 -0.04 2.70 2.97 7hscA1 LYS 532 H -0.04 0.34 -0.10 -0.55 8.42 8.06 7hscA1 LYS 532 HA -0.04 0.20 0.74 -0.75 4.32 4.46 7hscA1 LYS 532 HB2 -0.03 0.07 0.16 -0.04 1.87 2.03 7hscA1 LYS 532 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.75 7hscA1 LYS 532 HG2 -0.04 0.10 0.04 -0.04 1.46 1.52 7hscA1 LYS 532 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 7hscA1 LYS 532 HD2 -0.06 0.05 -0.09 -0.04 1.69 1.55 7hscA1 LYS 532 HD3 -0.07 -0.07 -0.46 -0.04 1.68 1.03 7hscA1 LYS 532 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.91 7hscA1 LYS 532 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 7hscA1 VAL 533 H -0.01 0.40 0.04 -0.55 8.24 8.12 7hscA1 VAL 533 HA 0.02 0.17 0.34 -0.75 4.13 3.91 7hscA1 VAL 533 HB 0.02 0.31 -0.49 -0.04 2.12 1.92 7hscA1 VAL 533 HG13 0.07 0.05 -0.01 -0.04 0.97 1.04 7hscA1 VAL 533 HG23 0.06 -0.05 -0.06 -0.04 0.95 0.86 7hscA1 SER 534 H 0.08 0.14 0.04 -0.55 8.46 8.17 7hscA1 SER 534 HA 0.12 0.19 0.58 -0.75 4.49 4.63 7hscA1 SER 534 HB2 0.08 -0.02 0.05 -0.04 3.95 4.03 7hscA1 SER 534 HB3 0.16 -0.15 0.16 -0.04 3.93 4.06 7hscA1 SER 535 H 0.15 0.01 -0.01 -0.55 8.46 8.06 7hscA1 SER 535 HA -0.08 0.24 0.74 -0.75 4.49 4.64 7hscA1 SER 535 HB2 -0.04 -0.16 0.02 -0.04 3.95 3.73 7hscA1 SER 535 HB3 -0.16 0.08 0.11 -0.04 3.93 3.92 7hscA1 LYS 536 H -0.02 0.30 -0.14 -0.55 8.42 8.00 7hscA1 LYS 536 HA -0.03 0.09 0.33 -0.75 4.32 3.96 7hscA1 LYS 536 HB2 -0.04 -0.01 -0.15 -0.04 1.87 1.64 7hscA1 LYS 536 HB3 -0.02 0.07 0.15 -0.04 1.79 1.95 7hscA1 LYS 536 HG2 -0.03 0.01 0.03 -0.04 1.46 1.42 7hscA1 LYS 536 HG3 -0.03 0.04 0.02 -0.04 1.46 1.44 7hscA1 LYS 536 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.56 7hscA1 LYS 536 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.59 7hscA1 LYS 536 HE2 -0.02 0.08 0.03 -0.04 2.99 3.04 7hscA1 LYS 536 HE3 -0.02 -0.08 0.08 -0.04 2.99 2.93 7hscA1 ASN 537 H -0.02 0.24 0.21 -0.55 8.53 8.41 7hscA1 ASN 537 HA -0.13 0.39 0.80 -0.75 4.76 5.07 7hscA1 ASN 537 HB2 -0.11 -0.07 0.30 -0.04 2.88 2.95 7hscA1 ASN 537 HB3 -0.44 0.01 0.29 -0.04 2.79 2.61 7hscA1 ASN 537 HD21 -0.16 0.32 0.17 -0.04 7.03 7.32 7hscA1 ASN 537 HD22 -0.12 -0.04 0.02 -0.04 7.74 7.56 7hscA1 SER 538 H 0.07 0.13 -0.39 -0.55 8.46 7.73 7hscA1 SER 538 HA 0.23 0.30 0.76 -0.75 4.49 5.04 7hscA1 SER 538 HB2 0.13 -0.09 -0.13 -0.04 3.95 3.83 7hscA1 SER 538 HB3 0.10 0.25 -0.32 -0.04 3.93 3.92 7hscA1 LEU 539 H 0.15 0.32 0.16 -0.55 8.37 8.46 7hscA1 LEU 539 HA 0.06 0.02 0.83 -0.75 4.35 4.51 7hscA1 LEU 539 HB2 -0.13 0.03 0.21 -0.04 1.64 1.70 7hscA1 LEU 539 HB3 -0.26 0.07 0.06 -0.04 1.64 1.48 7hscA1 LEU 539 HG -0.18 -0.05 -0.04 -0.04 1.64 1.33 7hscA1 LEU 539 HD13 -0.37 0.05 -0.09 -0.04 0.93 0.48 7hscA1 LEU 539 HD23 -0.47 0.02 0.03 -0.04 0.89 0.43 7hscA1 GLU 540 H 0.08 -0.02 -0.63 -0.55 8.60 7.48 7hscA1 GLU 540 HA -0.04 0.26 0.38 -0.75 4.29 4.14 7hscA1 GLU 540 HB2 0.07 -0.19 0.05 -0.04 2.09 1.98 7hscA1 GLU 540 HB3 -0.02 0.09 0.07 -0.04 1.99 2.09 7hscA1 GLU 540 HG2 -0.04 0.19 -0.03 -0.04 2.34 2.42 7hscA1 GLU 540 HG3 -0.01 -0.11 -0.47 -0.04 2.34 1.70