============================================================================= 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. HIS 26 0.900 1.532 -1.155 10.386 -99.200 -91.000 PHE 30 1.000 -4.187 2.753 1.683 -99.200 -91.000 HIS 43 0.900 2.527 6.519 -7.374 -99.200 -91.000 PHE 61 1.000 -2.868 -3.625 -5.316 -99.200 -91.000 PHE 80 1.000 -0.150 -0.902 3.331 -99.200 -91.000 HIS 89 0.900 2.072 -10.072 -0.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg4A12 LEU 397 H -0.00 0.47 -0.16 -0.55 8.37 8.13 1dg4A12 LEU 397 HA -0.01 -0.05 0.08 -0.75 4.35 3.61 1dg4A12 LEU 397 HB2 -0.01 0.15 -0.13 -0.04 1.64 1.62 1dg4A12 LEU 397 HB3 -0.01 -0.07 -0.11 -0.04 1.64 1.41 1dg4A12 LEU 397 HG -0.01 0.00 -0.10 -0.04 1.64 1.49 1dg4A12 LEU 397 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.63 1dg4A12 LEU 397 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 1dg4A12 SER 398 H -0.01 0.13 0.06 -0.55 8.46 8.10 1dg4A12 SER 398 HA -0.01 -0.06 0.26 -0.75 4.49 3.92 1dg4A12 SER 398 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 1dg4A12 SER 398 HB3 -0.03 0.08 -0.05 -0.04 3.93 3.90 1dg4A12 LEU 399 H -0.01 0.11 0.26 -0.55 8.37 8.18 1dg4A12 LEU 399 HA -0.01 0.24 0.85 -0.75 4.35 4.68 1dg4A12 LEU 399 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 1dg4A12 LEU 399 HB3 0.01 -0.05 0.14 -0.04 1.64 1.71 1dg4A12 LEU 399 HG 0.04 -0.03 -0.21 -0.04 1.64 1.39 1dg4A12 LEU 399 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 1dg4A12 LEU 399 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 1dg4A12 GLY 400 H -0.03 0.63 0.30 -0.55 8.43 8.79 1dg4A12 GLY 400 HA2 -0.06 0.03 0.40 -0.51 4.01 3.87 1dg4A12 GLY 400 HA3 -0.08 0.05 0.44 -0.51 4.01 3.91 1dg4A12 ILE 401 H -0.14 0.41 0.30 -0.55 8.25 8.27 1dg4A12 ILE 401 HA -0.02 0.39 0.95 -0.75 4.18 4.74 1dg4A12 ILE 401 HB -0.03 -0.00 0.04 -0.04 1.89 1.86 1dg4A12 ILE 401 HG12 -0.38 -0.00 -0.03 -0.04 1.49 1.03 1dg4A12 ILE 401 HG13 -0.31 -0.06 -0.02 -0.04 1.21 0.78 1dg4A12 ILE 401 HG23 0.14 0.00 -0.29 -0.04 0.93 0.74 1dg4A12 ILE 401 HD13 -0.86 0.03 -0.11 -0.04 0.88 -0.10 1dg4A12 GLU 402 H 0.02 0.29 0.20 -0.55 8.60 8.56 1dg4A12 GLU 402 HA -0.01 0.22 0.77 -0.75 4.29 4.51 1dg4A12 GLU 402 HB2 -0.01 0.05 0.01 -0.04 2.09 2.10 1dg4A12 GLU 402 HB3 0.10 -0.04 0.15 -0.04 1.99 2.16 1dg4A12 GLU 402 HG2 0.03 0.01 -0.21 -0.04 2.34 2.13 1dg4A12 GLU 402 HG3 0.05 -0.01 -0.13 -0.04 2.34 2.21 1dg4A12 THR 403 H 0.01 0.56 0.25 -0.55 8.28 8.56 1dg4A12 THR 403 HA 0.27 0.19 0.93 -0.75 4.39 5.02 1dg4A12 THR 403 HB 0.14 -0.03 0.08 -0.04 4.32 4.47 1dg4A12 THR 403 HG23 -0.16 0.03 -0.05 -0.04 1.22 0.99 1dg4A12 MET 404 H 0.15 0.12 0.18 -0.55 8.47 8.37 1dg4A12 MET 404 HA 0.06 -0.04 0.09 -0.75 4.52 3.88 1dg4A12 MET 404 HB2 0.04 0.03 0.20 -0.04 2.15 2.38 1dg4A12 MET 404 HB3 0.04 0.02 0.16 -0.04 2.03 2.20 1dg4A12 MET 404 HG2 0.01 0.04 0.01 -0.04 2.63 2.64 1dg4A12 MET 404 HG3 0.02 -0.02 -0.06 -0.04 2.56 2.46 1dg4A12 MET 404 HE3 -0.00 -0.02 0.00 -0.04 2.10 2.04 1dg4A12 GLY 405 H 0.03 0.06 0.14 -0.55 8.43 8.12 1dg4A12 GLY 405 HA2 0.02 0.03 0.44 -0.51 4.01 3.98 1dg4A12 GLY 405 HA3 0.02 0.22 0.60 -0.51 4.01 4.34 1dg4A12 GLY 406 H 0.04 0.21 0.08 -0.55 8.43 8.21 1dg4A12 GLY 406 HA2 0.03 0.01 0.27 -0.51 4.01 3.82 1dg4A12 GLY 406 HA3 0.02 0.14 0.62 -0.51 4.01 4.28 1dg4A12 VAL 407 H 0.02 0.41 0.04 -0.55 8.24 8.15 1dg4A12 VAL 407 HA -0.01 -0.02 0.83 -0.75 4.13 4.18 1dg4A12 VAL 407 HB 0.00 0.01 -0.31 -0.04 2.12 1.78 1dg4A12 VAL 407 HG13 0.01 0.04 -0.17 -0.04 0.97 0.80 1dg4A12 VAL 407 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.79 1dg4A12 MET 408 H -0.03 0.30 -0.04 -0.55 8.47 8.16 1dg4A12 MET 408 HA -0.05 0.15 0.56 -0.75 4.52 4.42 1dg4A12 MET 408 HB2 -0.05 -0.09 -0.20 -0.04 2.15 1.77 1dg4A12 MET 408 HB3 -0.04 0.25 -0.04 -0.04 2.03 2.16 1dg4A12 MET 408 HG2 -0.04 0.13 -0.24 -0.04 2.63 2.44 1dg4A12 MET 408 HG3 -0.05 -0.10 -0.42 -0.04 2.56 1.95 1dg4A12 MET 408 HE3 -0.06 0.04 -0.34 -0.04 2.10 1.70 1dg4A12 THR 409 H -0.08 0.61 0.36 -0.55 8.28 8.62 1dg4A12 THR 409 HA -0.06 0.18 0.77 -0.75 4.39 4.52 1dg4A12 THR 409 HB -0.15 -0.04 0.18 -0.04 4.32 4.27 1dg4A12 THR 409 HG23 -0.08 0.01 -0.13 -0.04 1.22 0.99 1dg4A12 THR 410 H -0.06 0.22 -0.10 -0.55 8.28 7.79 1dg4A12 THR 410 HA -0.08 0.13 0.58 -0.75 4.39 4.26 1dg4A12 THR 410 HB -0.05 -0.02 0.06 -0.04 4.32 4.26 1dg4A12 THR 410 HG23 -0.05 0.01 -0.29 -0.04 1.22 0.85 1dg4A12 LEU 411 H -0.19 0.28 0.27 -0.55 8.37 8.18 1dg4A12 LEU 411 HA -0.15 0.01 0.33 -0.75 4.35 3.78 1dg4A12 LEU 411 HB2 -0.35 -0.00 0.16 -0.04 1.64 1.40 1dg4A12 LEU 411 HB3 -0.23 0.01 -0.06 -0.04 1.64 1.32 1dg4A12 LEU 411 HG -2.27 0.02 -0.03 -0.04 1.64 -0.69 1dg4A12 LEU 411 HD13 -0.42 -0.00 -0.09 -0.04 0.93 0.38 1dg4A12 LEU 411 HD23 -0.50 -0.01 0.01 -0.04 0.89 0.35 1dg4A12 ILE 412 H -0.06 0.30 -0.03 -0.55 8.25 7.90 1dg4A12 ILE 412 HA -0.11 0.14 0.50 -0.75 4.18 3.96 1dg4A12 ILE 412 HB -0.04 -0.04 0.02 -0.04 1.89 1.80 1dg4A12 ILE 412 HG12 0.07 -0.08 -0.22 -0.04 1.49 1.21 1dg4A12 ILE 412 HG13 0.03 0.05 -0.16 -0.04 1.21 1.09 1dg4A12 ILE 412 HG23 -0.17 0.00 -0.09 -0.04 0.93 0.63 1dg4A12 ILE 412 HD13 0.10 -0.00 -0.16 -0.04 0.88 0.77 1dg4A12 ALA 413 H -0.05 0.10 0.05 -0.55 8.40 7.95 1dg4A12 ALA 413 HA -0.03 0.15 0.26 -0.75 4.34 3.97 1dg4A12 ALA 413 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 1dg4A12 LYS 414 H -0.01 0.11 0.09 -0.55 8.42 8.05 1dg4A12 LYS 414 HA -0.00 0.14 0.35 -0.75 4.32 4.06 1dg4A12 LYS 414 HB2 -0.01 -0.04 -0.13 -0.04 1.87 1.65 1dg4A12 LYS 414 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 1dg4A12 LYS 414 HG2 0.00 0.04 0.08 -0.04 1.46 1.54 1dg4A12 LYS 414 HG3 -0.00 0.09 -0.02 -0.04 1.46 1.49 1dg4A12 LYS 414 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.54 1dg4A12 LYS 414 HD3 -0.00 -0.07 -0.35 -0.04 1.68 1.22 1dg4A12 LYS 414 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.83 1dg4A12 LYS 414 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1dg4A12 ASN 415 H -0.01 0.00 -0.39 -0.55 8.53 7.58 1dg4A12 ASN 415 HA -0.00 0.31 0.90 -0.75 4.76 5.21 1dg4A12 ASN 415 HB2 -0.00 0.04 -0.04 -0.04 2.88 2.83 1dg4A12 ASN 415 HB3 -0.01 -0.02 0.15 -0.04 2.79 2.87 1dg4A12 ASN 415 HD21 -0.00 0.10 0.02 -0.04 7.03 7.11 1dg4A12 ASN 415 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1dg4A12 THR 416 H -0.00 0.45 -0.42 -0.55 8.28 7.76 1dg4A12 THR 416 HA -0.02 0.08 0.59 -0.75 4.39 4.28 1dg4A12 THR 416 HB -0.00 0.03 0.03 -0.04 4.32 4.34 1dg4A12 THR 416 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 1dg4A12 THR 417 H -0.01 0.50 -0.45 -0.55 8.28 7.77 1dg4A12 THR 417 HA -0.00 -0.04 0.30 -0.75 4.39 3.89 1dg4A12 THR 417 HB -0.00 0.06 0.04 -0.04 4.32 4.37 1dg4A12 THR 417 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1dg4A12 ILE 418 H 0.00 -0.04 -0.07 -0.55 8.25 7.59 1dg4A12 ILE 418 HA 0.01 0.07 -0.02 -0.75 4.18 3.49 1dg4A12 ILE 418 HB 0.01 0.02 0.02 -0.04 1.89 1.90 1dg4A12 ILE 418 HG12 0.00 -0.10 -0.03 -0.04 1.49 1.33 1dg4A12 ILE 418 HG13 0.01 0.05 -0.30 -0.04 1.21 0.93 1dg4A12 ILE 418 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1dg4A12 ILE 418 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1dg4A12 PRO 419 HA 0.01 0.02 0.27 -0.51 4.44 4.24 1dg4A12 PRO 419 HB2 0.01 0.11 -0.00 -0.04 2.28 2.36 1dg4A12 PRO 419 HB3 0.01 -0.08 -0.31 -0.04 2.02 1.60 1dg4A12 PRO 419 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1dg4A12 PRO 419 HG3 0.01 -0.09 0.04 -0.04 2.03 1.95 1dg4A12 PRO 419 HD2 0.01 0.11 0.44 -0.04 3.68 4.19 1dg4A12 PRO 419 HD3 0.01 0.05 -0.11 -0.04 3.65 3.56 1dg4A12 THR 420 H 0.02 0.38 0.27 -0.55 8.28 8.41 1dg4A12 THR 420 HA 0.02 0.08 0.51 -0.75 4.39 4.25 1dg4A12 THR 420 HB 0.01 0.37 -0.24 -0.04 4.32 4.43 1dg4A12 THR 420 HG23 0.02 -0.04 -0.17 -0.04 1.22 0.99 1dg4A12 LYS 421 H 0.05 0.28 0.17 -0.55 8.42 8.37 1dg4A12 LYS 421 HA 0.08 0.06 1.04 -0.75 4.32 4.74 1dg4A12 LYS 421 HB2 0.03 0.04 -0.16 -0.04 1.87 1.74 1dg4A12 LYS 421 HB3 0.04 -0.01 0.04 -0.04 1.79 1.81 1dg4A12 LYS 421 HG2 0.06 0.11 -0.13 -0.04 1.46 1.47 1dg4A12 LYS 421 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.33 1dg4A12 LYS 421 HD2 0.03 -0.01 -0.11 -0.04 1.69 1.56 1dg4A12 LYS 421 HD3 0.05 -0.02 -0.15 -0.04 1.68 1.53 1dg4A12 LYS 421 HE2 0.03 -0.04 -0.19 -0.04 2.99 2.75 1dg4A12 LYS 421 HE3 0.05 -0.08 -0.60 -0.04 2.99 2.33 1dg4A12 HIS 422 H 0.19 0.42 0.16 -0.55 8.41 8.63 1dg4A12 HIS 422 HA 0.06 0.14 0.83 -0.75 4.63 4.91 1dg4A12 HIS 422 HB2 0.05 -0.02 -0.07 -0.04 3.26 3.17 1dg4A12 HIS 422 HB3 0.10 0.15 0.03 -0.04 3.20 3.44 1dg4A12 HIS 422 HD2 0.03 0.06 0.15 -0.04 6.97 7.15 1dg4A12 HIS 422 HE1 -0.05 0.02 0.02 -0.04 7.75 7.70 1dg4A12 SER 423 H -0.74 0.04 0.13 -0.55 8.46 7.33 1dg4A12 SER 423 HA 0.19 0.14 0.97 -0.75 4.49 5.03 1dg4A12 SER 423 HB2 -0.05 -0.12 0.05 -0.04 3.95 3.78 1dg4A12 SER 423 HB3 0.03 0.13 0.01 -0.04 3.93 4.05 1dg4A12 GLN 424 H -0.31 -0.01 0.15 -0.55 8.47 7.75 1dg4A12 GLN 424 HA -0.11 -0.04 0.41 -0.75 4.36 3.86 1dg4A12 GLN 424 HB2 -0.27 -0.08 -0.29 -0.04 2.15 1.47 1dg4A12 GLN 424 HB3 -0.05 0.18 0.05 -0.04 2.02 2.16 1dg4A12 GLN 424 HG2 0.02 -0.06 0.19 -0.04 2.40 2.51 1dg4A12 GLN 424 HG3 0.06 -0.05 0.10 -0.04 2.39 2.46 1dg4A12 GLN 424 HE21 0.03 0.55 0.11 -0.04 6.97 7.62 1dg4A12 GLN 424 HE22 -0.05 -0.11 0.02 -0.04 7.69 7.51 1dg4A12 VAL 425 H 0.02 0.07 0.14 -0.55 8.24 7.93 1dg4A12 VAL 425 HA 0.08 0.10 0.78 -0.75 4.13 4.32 1dg4A12 VAL 425 HB 0.04 -0.01 0.16 -0.04 2.12 2.27 1dg4A12 VAL 425 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.86 1dg4A12 VAL 425 HG23 0.03 0.00 0.06 -0.04 0.95 0.99 1dg4A12 PHE 426 H 0.15 0.22 0.05 -0.55 8.34 8.22 1dg4A12 PHE 426 HA 0.03 0.04 0.59 -0.75 4.62 4.53 1dg4A12 PHE 426 HB2 0.08 0.12 -0.15 -0.04 3.15 3.16 1dg4A12 PHE 426 HB3 0.18 0.06 -0.03 -0.04 3.06 3.23 1dg4A12 PHE 426 HD2 0.16 -0.05 -0.01 -0.04 7.28 7.33 1dg4A12 PHE 426 HE2 0.08 -0.07 -0.03 -0.04 7.38 7.32 1dg4A12 PHE 426 HZ 0.06 0.24 0.05 -0.04 7.32 7.63 1dg4A12 SER 427 H -0.01 0.09 0.12 -0.55 8.46 8.12 1dg4A12 SER 427 HA -0.15 0.05 0.12 -0.75 4.49 3.76 1dg4A12 SER 427 HB2 -0.10 -0.05 0.08 -0.04 3.95 3.84 1dg4A12 SER 427 HB3 -0.09 0.08 -0.03 -0.04 3.93 3.85 1dg4A12 THR 428 H -0.17 0.15 0.14 -0.55 8.28 7.84 1dg4A12 THR 428 HA -0.30 0.01 0.86 -0.75 4.39 4.21 1dg4A12 THR 428 HB -0.11 0.02 -0.07 -0.04 4.32 4.12 1dg4A12 THR 428 HG23 -0.13 0.01 -0.03 -0.04 1.22 1.03 1dg4A12 ALA 429 H -0.18 0.04 0.11 -0.55 8.40 7.84 1dg4A12 ALA 429 HA -0.06 0.27 0.74 -0.75 4.34 4.53 1dg4A12 ALA 429 HB3 -0.06 -0.00 -0.13 -0.04 1.41 1.17 1dg4A12 GLU 430 H -0.06 0.59 0.00 -0.55 8.60 8.59 1dg4A12 GLU 430 HA -0.02 0.11 0.77 -0.75 4.29 4.39 1dg4A12 GLU 430 HB2 -0.06 -0.07 -0.38 -0.04 2.09 1.54 1dg4A12 GLU 430 HB3 -0.04 -0.02 -0.00 -0.04 1.99 1.88 1dg4A12 GLU 430 HG2 -0.03 -0.02 -0.12 -0.04 2.34 2.12 1dg4A12 GLU 430 HG3 -0.03 0.04 -0.11 -0.04 2.34 2.21 1dg4A12 ASP 431 H -0.01 0.33 -0.01 -0.55 8.40 8.17 1dg4A12 ASP 431 HA -0.00 0.04 0.32 -0.75 4.63 4.24 1dg4A12 ASP 431 HB2 -0.00 0.00 -0.00 -0.04 2.71 2.67 1dg4A12 ASP 431 HB3 -0.01 0.05 -0.04 -0.04 2.70 2.66 1dg4A12 ASN 432 H -0.01 0.23 0.42 -0.55 8.53 8.62 1dg4A12 ASN 432 HA -0.01 0.22 0.70 -0.75 4.76 4.91 1dg4A12 ASN 432 HB2 -0.01 -0.04 -0.04 -0.04 2.88 2.75 1dg4A12 ASN 432 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 1dg4A12 ASN 432 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 1dg4A12 ASN 432 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1dg4A12 GLN 433 H -0.02 0.53 0.03 -0.55 8.47 8.46 1dg4A12 GLN 433 HA -0.02 0.17 0.32 -0.75 4.36 4.08 1dg4A12 GLN 433 HB2 -0.03 0.04 0.06 -0.04 2.15 2.18 1dg4A12 GLN 433 HB3 -0.02 -0.04 -0.02 -0.04 2.02 1.90 1dg4A12 GLN 433 HG2 -0.01 0.05 -0.07 -0.04 2.40 2.32 1dg4A12 GLN 433 HG3 -0.02 -0.14 -0.02 -0.04 2.39 2.18 1dg4A12 GLN 433 HE21 -0.02 0.06 -0.02 -0.04 6.97 6.95 1dg4A12 GLN 433 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.56 1dg4A12 SER 434 H -0.02 0.13 0.12 -0.55 8.46 8.15 1dg4A12 SER 434 HA -0.03 0.26 0.67 -0.75 4.49 4.63 1dg4A12 SER 434 HB2 -0.02 -0.10 0.23 -0.04 3.95 4.03 1dg4A12 SER 434 HB3 -0.02 0.12 0.13 -0.04 3.93 4.12 1dg4A12 ALA 435 H -0.05 0.71 0.09 -0.55 8.40 8.61 1dg4A12 ALA 435 HA -0.04 0.20 0.86 -0.75 4.34 4.59 1dg4A12 ALA 435 HB3 -0.04 -0.01 -0.27 -0.04 1.41 1.04 1dg4A12 VAL 436 H -0.09 0.54 0.22 -0.55 8.24 8.36 1dg4A12 VAL 436 HA -0.13 -0.02 0.92 -0.75 4.13 4.14 1dg4A12 VAL 436 HB -0.14 0.01 -0.05 -0.04 2.12 1.89 1dg4A12 VAL 436 HG13 -0.09 0.03 0.03 -0.04 0.97 0.90 1dg4A12 VAL 436 HG23 -0.20 0.04 -0.13 -0.04 0.95 0.61 1dg4A12 THR 437 H -0.05 0.22 0.06 -0.55 8.28 7.95 1dg4A12 THR 437 HA -0.15 0.14 0.86 -0.75 4.39 4.49 1dg4A12 THR 437 HB -0.04 -0.10 -0.11 -0.04 4.32 4.03 1dg4A12 THR 437 HG23 0.06 0.00 0.03 -0.04 1.22 1.27 1dg4A12 ILE 438 H -0.24 0.78 0.35 -0.55 8.25 8.59 1dg4A12 ILE 438 HA 0.15 0.17 0.94 -0.75 4.18 4.69 1dg4A12 ILE 438 HB -0.14 0.19 0.17 -0.04 1.89 2.08 1dg4A12 ILE 438 HG12 0.20 0.02 -0.15 -0.04 1.49 1.52 1dg4A12 ILE 438 HG13 0.24 0.05 -0.08 -0.04 1.21 1.37 1dg4A12 ILE 438 HG23 0.22 -0.03 -0.18 -0.04 0.93 0.90 1dg4A12 ILE 438 HD13 -0.08 -0.01 -0.42 -0.04 0.88 0.33 1dg4A12 HIS 439 H 0.18 0.24 0.02 -0.55 8.41 8.30 1dg4A12 HIS 439 HA 0.04 0.16 1.03 -0.75 4.63 5.11 1dg4A12 HIS 439 HB2 0.03 -0.02 0.03 -0.04 3.26 3.26 1dg4A12 HIS 439 HB3 0.03 -0.12 0.18 -0.04 3.20 3.25 1dg4A12 HIS 439 HD2 0.03 0.23 0.03 -0.04 6.97 7.21 1dg4A12 HIS 439 HE1 0.01 0.00 -0.05 -0.04 7.75 7.68 1dg4A12 VAL 440 H 0.21 0.30 0.09 -0.55 8.24 8.30 1dg4A12 VAL 440 HA 0.06 0.24 0.63 -0.75 4.13 4.31 1dg4A12 VAL 440 HB 0.12 -0.01 -0.11 -0.04 2.12 2.08 1dg4A12 VAL 440 HG13 0.05 -0.04 -0.30 -0.04 0.97 0.64 1dg4A12 VAL 440 HG23 0.10 0.01 -0.12 -0.04 0.95 0.89 1dg4A12 LEU 441 H -0.03 0.51 0.28 -0.55 8.37 8.58 1dg4A12 LEU 441 HA -0.05 0.21 0.66 -0.75 4.35 4.42 1dg4A12 LEU 441 HB2 -0.11 -0.09 -0.35 -0.04 1.64 1.05 1dg4A12 LEU 441 HB3 -0.14 0.12 -0.58 -0.04 1.64 0.99 1dg4A12 LEU 441 HG -0.31 -0.08 -0.94 -0.04 1.64 0.26 1dg4A12 LEU 441 HD13 -0.14 -0.06 -0.26 -0.04 0.93 0.44 1dg4A12 LEU 441 HD23 -0.68 0.03 -0.16 -0.04 0.89 0.04 1dg4A12 GLN 442 H -0.03 0.80 0.18 -0.55 8.47 8.87 1dg4A12 GLN 442 HA -0.03 0.31 0.40 -0.75 4.36 4.29 1dg4A12 GLN 442 HB2 -0.01 -0.04 -0.50 -0.04 2.15 1.56 1dg4A12 GLN 442 HB3 -0.01 0.01 -0.20 -0.04 2.02 1.78 1dg4A12 GLN 442 HG2 0.00 -0.00 -0.12 -0.04 2.40 2.24 1dg4A12 GLN 442 HG3 -0.01 0.07 0.06 -0.04 2.39 2.47 1dg4A12 GLN 442 HE21 -0.01 -0.08 -0.12 -0.04 6.97 6.72 1dg4A12 GLN 442 HE22 -0.00 0.34 0.18 -0.04 7.69 8.17 1dg4A12 GLY 443 H -0.02 0.38 -0.04 -0.55 8.43 8.21 1dg4A12 GLY 443 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1dg4A12 GLY 443 HA3 -0.02 0.08 0.86 -0.51 4.01 4.43 1dg4A12 GLU 444 H -0.03 0.02 -0.06 -0.55 8.60 7.99 1dg4A12 GLU 444 HA -0.02 0.13 0.48 -0.75 4.29 4.13 1dg4A12 GLU 444 HB2 -0.02 0.08 -0.12 -0.04 2.09 1.98 1dg4A12 GLU 444 HB3 -0.02 0.04 -0.13 -0.04 1.99 1.83 1dg4A12 GLU 444 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 1dg4A12 GLU 444 HG3 -0.01 0.12 -0.06 -0.04 2.34 2.35 1dg4A12 ARG 445 H -0.02 -0.08 0.11 -0.55 8.46 7.92 1dg4A12 ARG 445 HA -0.03 0.13 0.64 -0.75 4.34 4.32 1dg4A12 ARG 445 HB2 -0.02 0.02 -0.03 -0.04 1.90 1.82 1dg4A12 ARG 445 HB3 -0.02 0.13 -0.23 -0.04 1.80 1.63 1dg4A12 ARG 445 HG2 -0.02 -0.13 -0.07 -0.04 1.67 1.42 1dg4A12 ARG 445 HG3 -0.02 -0.01 -0.12 -0.04 1.67 1.48 1dg4A12 ARG 445 HD2 -0.02 0.00 -0.07 -0.04 3.22 3.10 1dg4A12 ARG 445 HD3 -0.02 0.04 -0.09 -0.04 3.22 3.10 1dg4A12 LYS 446 H -0.02 -0.00 0.13 -0.55 8.42 7.97 1dg4A12 LYS 446 HA -0.01 0.19 0.69 -0.75 4.32 4.43 1dg4A12 LYS 446 HB2 -0.01 0.02 0.18 -0.04 1.87 2.01 1dg4A12 LYS 446 HB3 -0.01 0.01 0.15 -0.04 1.79 1.89 1dg4A12 LYS 446 HG2 -0.01 -0.01 0.16 -0.04 1.46 1.56 1dg4A12 LYS 446 HG3 -0.01 0.06 0.11 -0.04 1.46 1.58 1dg4A12 LYS 446 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 1dg4A12 LYS 446 HD3 -0.01 -0.03 0.07 -0.04 1.68 1.68 1dg4A12 LYS 446 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 1dg4A12 LYS 446 HE3 -0.00 0.03 0.04 -0.04 2.99 3.01 1dg4A12 ARG 447 H -0.01 0.10 0.11 -0.55 8.46 8.10 1dg4A12 ARG 447 HA -0.01 0.10 0.27 -0.75 4.34 3.95 1dg4A12 ARG 447 HB2 -0.00 0.10 0.16 -0.04 1.90 2.12 1dg4A12 ARG 447 HB3 -0.00 0.06 0.15 -0.04 1.80 1.97 1dg4A12 ARG 447 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.65 1dg4A12 ARG 447 HG3 -0.01 -0.20 -0.17 -0.04 1.67 1.25 1dg4A12 ARG 447 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1dg4A12 ARG 447 HD3 -0.00 0.05 0.03 -0.04 3.22 3.26 1dg4A12 ALA 448 H -0.01 0.72 0.28 -0.55 8.40 8.84 1dg4A12 ALA 448 HA -0.05 0.13 0.14 -0.75 4.34 3.80 1dg4A12 ALA 448 HB3 -0.05 0.01 -0.21 -0.04 1.41 1.12 1dg4A12 ALA 449 H -0.01 0.08 -0.40 -0.55 8.40 7.53 1dg4A12 ALA 449 HA 0.01 0.12 0.14 -0.75 4.34 3.86 1dg4A12 ALA 449 HB3 0.01 0.01 0.04 -0.04 1.41 1.44 1dg4A12 ASP 450 H -0.02 0.22 -0.63 -0.55 8.40 7.43 1dg4A12 ASP 450 HA -0.01 0.24 0.87 -0.75 4.63 4.98 1dg4A12 ASP 450 HB2 -0.01 0.03 -0.05 -0.04 2.71 2.63 1dg4A12 ASP 450 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.77 1dg4A12 ASN 451 H -0.04 0.55 -0.31 -0.55 8.53 8.18 1dg4A12 ASN 451 HA -0.03 0.05 0.72 -0.75 4.76 4.75 1dg4A12 ASN 451 HB2 -0.05 0.01 -0.21 -0.04 2.88 2.59 1dg4A12 ASN 451 HB3 -0.09 0.12 -0.07 -0.04 2.79 2.72 1dg4A12 ASN 451 HD21 -0.04 -0.02 -0.59 -0.04 7.03 6.33 1dg4A12 ASN 451 HD22 -0.04 0.34 -0.40 -0.04 7.74 7.59 1dg4A12 LYS 452 H -0.03 0.19 0.08 -0.55 8.42 8.11 1dg4A12 LYS 452 HA -0.01 0.01 0.02 -0.75 4.32 3.58 1dg4A12 LYS 452 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.91 1dg4A12 LYS 452 HB3 -0.01 0.23 0.33 -0.04 1.79 2.30 1dg4A12 LYS 452 HG2 0.00 0.18 -0.12 -0.04 1.46 1.48 1dg4A12 LYS 452 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 1dg4A12 LYS 452 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1dg4A12 LYS 452 HD3 -0.00 -0.18 0.07 -0.04 1.68 1.54 1dg4A12 LYS 452 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1dg4A12 LYS 452 HE3 0.00 0.09 0.01 -0.04 2.99 3.06 1dg4A12 SER 453 H 0.01 0.07 0.23 -0.55 8.46 8.22 1dg4A12 SER 453 HA -0.02 0.23 0.63 -0.75 4.49 4.58 1dg4A12 SER 453 HB2 0.24 -0.04 0.17 -0.04 3.95 4.27 1dg4A12 SER 453 HB3 0.16 0.04 0.14 -0.04 3.93 4.23 1dg4A12 LEU 454 H 0.07 0.47 0.25 -0.55 8.37 8.62 1dg4A12 LEU 454 HA 0.04 0.06 0.41 -0.75 4.35 4.10 1dg4A12 LEU 454 HB2 0.02 -0.06 0.20 -0.04 1.64 1.77 1dg4A12 LEU 454 HB3 0.02 0.14 -0.08 -0.04 1.64 1.68 1dg4A12 LEU 454 HG 0.03 -0.00 -0.11 -0.04 1.64 1.52 1dg4A12 LEU 454 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1dg4A12 LEU 454 HD23 0.01 0.07 -0.29 -0.04 0.89 0.64 1dg4A12 GLY 455 H 0.09 0.11 0.17 -0.55 8.43 8.26 1dg4A12 GLY 455 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 1dg4A12 GLY 455 HA3 0.06 0.23 0.85 -0.51 4.01 4.64 1dg4A12 GLN 456 H 0.07 0.32 0.28 -0.55 8.47 8.59 1dg4A12 GLN 456 HA 0.13 0.09 0.73 -0.75 4.36 4.57 1dg4A12 GLN 456 HB2 -0.04 0.03 0.18 -0.04 2.15 2.28 1dg4A12 GLN 456 HB3 -0.02 0.05 -0.07 -0.04 2.02 1.93 1dg4A12 GLN 456 HG2 -0.06 -0.00 -0.07 -0.04 2.40 2.23 1dg4A12 GLN 456 HG3 0.02 -0.05 0.03 -0.04 2.39 2.34 1dg4A12 GLN 456 HE21 -0.11 0.00 -0.09 -0.04 6.97 6.73 1dg4A12 GLN 456 HE22 -0.05 -0.04 -0.12 -0.04 7.69 7.44 1dg4A12 PHE 457 H 0.08 0.73 0.35 -0.55 8.34 8.94 1dg4A12 PHE 457 HA -0.00 0.04 0.55 -0.75 4.62 4.45 1dg4A12 PHE 457 HB2 -0.01 0.11 0.11 -0.04 3.15 3.32 1dg4A12 PHE 457 HB3 0.00 -0.07 -0.31 -0.04 3.06 2.64 1dg4A12 PHE 457 HD2 -0.00 0.01 -0.13 -0.04 7.28 7.12 1dg4A12 PHE 457 HE2 -0.01 -0.01 -0.32 -0.04 7.38 7.00 1dg4A12 PHE 457 HZ -0.00 -0.10 -0.09 -0.04 7.32 7.08 1dg4A12 ASN 458 H 0.03 0.26 0.21 -0.55 8.53 8.49 1dg4A12 ASN 458 HA -0.62 0.26 1.10 -0.75 4.76 4.74 1dg4A12 ASN 458 HB2 -0.13 0.01 -0.05 -0.04 2.88 2.67 1dg4A12 ASN 458 HB3 -0.13 -0.06 -0.10 -0.04 2.79 2.45 1dg4A12 ASN 458 HD21 -0.05 -0.03 -0.18 -0.04 7.03 6.73 1dg4A12 ASN 458 HD22 -0.02 0.02 -0.12 -0.04 7.74 7.58 1dg4A12 LEU 459 H -0.21 0.52 0.25 -0.55 8.37 8.39 1dg4A12 LEU 459 HA 0.06 0.19 0.89 -0.75 4.35 4.73 1dg4A12 LEU 459 HB2 0.25 0.08 -0.11 -0.04 1.64 1.82 1dg4A12 LEU 459 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 1dg4A12 LEU 459 HG 0.02 -0.05 -0.44 -0.04 1.64 1.14 1dg4A12 LEU 459 HD13 0.06 0.00 -0.20 -0.04 0.93 0.76 1dg4A12 LEU 459 HD23 0.08 0.04 -0.25 -0.04 0.89 0.71 1dg4A12 ASP 460 H 0.01 0.22 0.09 -0.55 8.40 8.17 1dg4A12 ASP 460 HA -0.02 0.07 0.74 -0.75 4.63 4.66 1dg4A12 ASP 460 HB2 -0.01 0.02 0.00 -0.04 2.71 2.68 1dg4A12 ASP 460 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.57 1dg4A12 GLY 461 H -0.02 0.53 0.36 -0.55 8.43 8.76 1dg4A12 GLY 461 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1dg4A12 GLY 461 HA3 -0.00 0.14 0.79 -0.51 4.01 4.43 1dg4A12 ILE 462 H -0.02 0.54 0.11 -0.55 8.25 8.33 1dg4A12 ILE 462 HA -0.01 0.13 0.91 -0.75 4.18 4.45 1dg4A12 ILE 462 HB -0.04 -0.05 -0.13 -0.04 1.89 1.63 1dg4A12 ILE 462 HG12 -0.01 0.06 -0.32 -0.04 1.49 1.18 1dg4A12 ILE 462 HG13 -0.02 0.05 -0.26 -0.04 1.21 0.94 1dg4A12 ILE 462 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.68 1dg4A12 ILE 462 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 1dg4A12 ASN 463 H -0.01 0.15 0.05 -0.55 8.53 8.17 1dg4A12 ASN 463 HA -0.01 0.16 0.69 -0.75 4.76 4.84 1dg4A12 ASN 463 HB2 -0.01 0.13 0.10 -0.04 2.88 3.06 1dg4A12 ASN 463 HB3 -0.01 -0.06 -0.02 -0.04 2.79 2.66 1dg4A12 ASN 463 HD21 -0.01 0.46 -0.08 -0.04 7.03 7.36 1dg4A12 ASN 463 HD22 -0.00 -0.13 -0.15 -0.04 7.74 7.41 1dg4A12 PRO 464 HA -0.01 0.15 0.77 -0.51 4.44 4.84 1dg4A12 PRO 464 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 1dg4A12 PRO 464 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1dg4A12 PRO 464 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1dg4A12 PRO 464 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 1dg4A12 PRO 464 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 1dg4A12 PRO 464 HD3 -0.01 0.17 0.19 -0.04 3.65 3.95 1dg4A12 ALA 465 H -0.01 0.35 0.07 -0.55 8.40 8.26 1dg4A12 ALA 465 HA -0.00 0.19 0.66 -0.75 4.34 4.43 1dg4A12 ALA 465 HB3 -0.00 0.03 -0.23 -0.04 1.41 1.16 1dg4A12 PRO 466 HA -0.00 0.19 0.74 -0.51 4.44 4.86 1dg4A12 PRO 466 HB2 -0.00 0.07 0.05 -0.04 2.28 2.35 1dg4A12 PRO 466 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1dg4A12 PRO 466 HG2 -0.00 0.02 0.14 -0.04 2.03 2.15 1dg4A12 PRO 466 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 1dg4A12 PRO 466 HD2 -0.00 0.10 0.21 -0.04 3.68 3.94 1dg4A12 PRO 466 HD3 -0.00 0.21 0.13 -0.04 3.65 3.95 1dg4A12 ARG 467 H -0.00 0.18 0.08 -0.55 8.46 8.16 1dg4A12 ARG 467 HA -0.00 0.11 0.32 -0.75 4.34 4.02 1dg4A12 ARG 467 HB2 -0.00 0.06 0.09 -0.04 1.90 2.01 1dg4A12 ARG 467 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.86 1dg4A12 ARG 467 HG2 -0.00 -0.14 0.00 -0.04 1.67 1.49 1dg4A12 ARG 467 HG3 -0.00 0.09 -0.37 -0.04 1.67 1.34 1dg4A12 ARG 467 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1dg4A12 ARG 467 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 1dg4A12 GLY 468 H -0.00 -0.09 -0.79 -0.55 8.43 7.00 1dg4A12 GLY 468 HA2 -0.00 0.38 0.61 -0.51 4.01 4.49 1dg4A12 GLY 468 HA3 -0.00 -0.07 0.11 -0.51 4.01 3.54 1dg4A12 MET 469 H -0.00 0.45 -0.48 -0.55 8.47 7.90 1dg4A12 MET 469 HA -0.00 0.05 0.61 -0.75 4.52 4.42 1dg4A12 MET 469 HB2 -0.00 0.09 0.10 -0.04 2.15 2.29 1dg4A12 MET 469 HB3 -0.00 -0.07 -0.05 -0.04 2.03 1.86 1dg4A12 MET 469 HG2 -0.00 -0.08 0.13 -0.04 2.63 2.64 1dg4A12 MET 469 HG3 -0.00 0.12 0.26 -0.04 2.56 2.89 1dg4A12 MET 469 HE3 -0.00 -0.03 0.05 -0.04 2.10 2.08 1dg4A12 PRO 470 HA 0.00 0.07 0.62 -0.51 4.44 4.62 1dg4A12 PRO 470 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1dg4A12 PRO 470 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1dg4A12 PRO 470 HG2 0.00 0.10 0.08 -0.04 2.03 2.17 1dg4A12 PRO 470 HG3 0.00 0.01 0.03 -0.04 2.03 2.04 1dg4A12 PRO 470 HD2 -0.00 0.10 -0.09 -0.04 3.68 3.64 1dg4A12 PRO 470 HD3 0.00 0.09 -0.04 -0.04 3.65 3.66 1dg4A12 GLN 471 H -0.00 0.21 -0.14 -0.55 8.47 7.99 1dg4A12 GLN 471 HA -0.00 0.04 0.51 -0.75 4.36 4.16 1dg4A12 GLN 471 HB2 -0.01 0.20 0.16 -0.04 2.15 2.46 1dg4A12 GLN 471 HB3 -0.01 -0.08 0.13 -0.04 2.02 2.02 1dg4A12 GLN 471 HG2 -0.02 0.04 -0.03 -0.04 2.40 2.35 1dg4A12 GLN 471 HG3 -0.01 -0.17 -0.12 -0.04 2.39 2.05 1dg4A12 GLN 471 HE21 -0.01 -0.11 0.11 -0.04 6.97 6.92 1dg4A12 GLN 471 HE22 -0.01 -0.06 0.03 -0.04 7.69 7.61 1dg4A12 ILE 472 H -0.00 0.17 0.05 -0.55 8.25 7.92 1dg4A12 ILE 472 HA 0.01 0.20 0.69 -0.75 4.18 4.32 1dg4A12 ILE 472 HB -0.02 -0.02 -0.19 -0.04 1.89 1.62 1dg4A12 ILE 472 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.29 1dg4A12 ILE 472 HG13 0.02 -0.01 -0.20 -0.04 1.21 0.98 1dg4A12 ILE 472 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1dg4A12 ILE 472 HD13 0.01 0.02 -0.20 -0.04 0.88 0.67 1dg4A12 GLU 473 H 0.02 0.40 0.24 -0.55 8.60 8.71 1dg4A12 GLU 473 HA 0.03 0.09 0.09 -0.75 4.29 3.75 1dg4A12 GLU 473 HB2 0.01 0.06 0.06 -0.04 2.09 2.19 1dg4A12 GLU 473 HB3 0.01 -0.03 0.08 -0.04 1.99 2.02 1dg4A12 GLU 473 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1dg4A12 GLU 473 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 1dg4A12 VAL 474 H 0.07 0.25 0.06 -0.55 8.24 8.06 1dg4A12 VAL 474 HA 0.01 0.32 1.24 -0.75 4.13 4.94 1dg4A12 VAL 474 HB 0.30 0.06 0.11 -0.04 2.12 2.55 1dg4A12 VAL 474 HG13 0.04 0.02 -0.14 -0.04 0.97 0.86 1dg4A12 VAL 474 HG23 0.07 -0.03 -0.16 -0.04 0.95 0.79 1dg4A12 THR 475 H -0.10 0.49 0.32 -0.55 8.28 8.43 1dg4A12 THR 475 HA -0.01 0.15 0.71 -0.75 4.39 4.49 1dg4A12 THR 475 HB -0.02 -0.05 0.03 -0.04 4.32 4.24 1dg4A12 THR 475 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.15 1dg4A12 PHE 476 H 0.21 0.67 0.24 -0.55 8.34 8.91 1dg4A12 PHE 476 HA 0.08 0.25 0.53 -0.75 4.62 4.73 1dg4A12 PHE 476 HB2 0.08 -0.08 0.02 -0.04 3.15 3.13 1dg4A12 PHE 476 HB3 0.05 -0.04 -0.00 -0.04 3.06 3.03 1dg4A12 PHE 476 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.15 1dg4A12 PHE 476 HE2 -0.06 0.03 -0.11 -0.04 7.38 7.20 1dg4A12 PHE 476 HZ -0.66 -0.06 -0.13 -0.04 7.32 6.43 1dg4A12 ASP 477 H 0.12 0.74 0.15 -0.55 8.40 8.87 1dg4A12 ASP 477 HA 0.11 0.03 0.97 -0.75 4.63 4.98 1dg4A12 ASP 477 HB2 0.02 0.12 0.01 -0.04 2.71 2.82 1dg4A12 ASP 477 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 1dg4A12 ILE 478 H 0.07 0.32 0.26 -0.55 8.25 8.36 1dg4A12 ILE 478 HA 0.06 0.10 0.68 -0.75 4.18 4.27 1dg4A12 ILE 478 HB 0.04 -0.02 0.15 -0.04 1.89 2.02 1dg4A12 ILE 478 HG12 0.07 -0.06 -0.16 -0.04 1.49 1.29 1dg4A12 ILE 478 HG13 0.03 0.02 -0.09 -0.04 1.21 1.12 1dg4A12 ILE 478 HG23 0.02 -0.04 -0.13 -0.04 0.93 0.75 1dg4A12 ILE 478 HD13 0.04 0.02 -0.26 -0.04 0.88 0.64 1dg4A12 ASP 479 H 0.05 0.67 0.43 -0.55 8.40 9.01 1dg4A12 ASP 479 HA 0.02 0.21 0.77 -0.75 4.63 4.88 1dg4A12 ASP 479 HB2 0.05 0.13 0.20 -0.04 2.71 3.06 1dg4A12 ASP 479 HB3 0.03 -0.23 0.10 -0.04 2.70 2.55 1dg4A12 ALA 480 H 0.01 0.18 0.20 -0.55 8.40 8.24 1dg4A12 ALA 480 HA 0.01 0.15 0.26 -0.75 4.34 4.00 1dg4A12 ALA 480 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1dg4A12 ASP 481 H 0.01 -0.02 -0.24 -0.55 8.40 7.61 1dg4A12 ASP 481 HA 0.01 0.13 0.27 -0.75 4.63 4.29 1dg4A12 ASP 481 HB2 0.02 -0.12 -0.02 -0.04 2.71 2.55 1dg4A12 ASP 481 HB3 0.01 0.07 0.03 -0.04 2.70 2.76 1dg4A12 GLY 482 H 0.02 0.32 -0.55 -0.55 8.43 7.68 1dg4A12 GLY 482 HA2 0.02 0.09 0.24 -0.51 4.01 3.85 1dg4A12 GLY 482 HA3 0.01 0.19 0.73 -0.51 4.01 4.43 1dg4A12 ILE 483 H 0.02 -0.07 -0.07 -0.55 8.25 7.58 1dg4A12 ILE 483 HA 0.02 0.11 0.93 -0.75 4.18 4.49 1dg4A12 ILE 483 HB 0.03 -0.10 0.00 -0.04 1.89 1.78 1dg4A12 ILE 483 HG12 0.01 -0.01 -0.27 -0.04 1.49 1.17 1dg4A12 ILE 483 HG13 0.01 0.05 -0.25 -0.04 1.21 0.98 1dg4A12 ILE 483 HG23 0.02 0.04 -0.41 -0.04 0.93 0.54 1dg4A12 ILE 483 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.73 1dg4A12 LEU 484 H 0.03 0.52 0.17 -0.55 8.37 8.55 1dg4A12 LEU 484 HA 0.08 0.09 0.69 -0.75 4.35 4.46 1dg4A12 LEU 484 HB2 0.05 0.02 0.04 -0.04 1.64 1.71 1dg4A12 LEU 484 HB3 0.07 0.00 0.07 -0.04 1.64 1.74 1dg4A12 LEU 484 HG 0.09 -0.01 -0.20 -0.04 1.64 1.47 1dg4A12 LEU 484 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.83 1dg4A12 LEU 484 HD23 0.17 -0.01 -0.45 -0.04 0.89 0.56 1dg4A12 HIS 485 H 0.14 0.51 0.24 -0.55 8.41 8.76 1dg4A12 HIS 485 HA -0.02 0.06 0.78 -0.75 4.63 4.69 1dg4A12 HIS 485 HB2 -0.01 -0.08 0.10 -0.04 3.26 3.22 1dg4A12 HIS 485 HB3 -0.01 0.08 0.18 -0.04 3.20 3.41 1dg4A12 HIS 485 HD2 -0.08 -0.05 -0.56 -0.04 6.97 6.24 1dg4A12 HIS 485 HE1 -0.06 -0.02 -0.08 -0.04 7.75 7.55 1dg4A12 VAL 486 H -0.21 0.75 0.43 -0.55 8.24 8.66 1dg4A12 VAL 486 HA -0.09 0.36 0.93 -0.75 4.13 4.57 1dg4A12 VAL 486 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 1dg4A12 VAL 486 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 1dg4A12 VAL 486 HG23 0.13 0.02 -0.19 -0.04 0.95 0.87 1dg4A12 SER 487 H -0.09 0.47 0.29 -0.55 8.46 8.58 1dg4A12 SER 487 HA -0.18 0.19 0.87 -0.75 4.49 4.61 1dg4A12 SER 487 HB2 0.03 0.08 0.01 -0.04 3.95 4.03 1dg4A12 SER 487 HB3 0.18 -0.04 -0.18 -0.04 3.93 3.85 1dg4A12 ALA 488 H 0.19 0.49 0.31 -0.55 8.40 8.85 1dg4A12 ALA 488 HA 0.08 0.34 0.87 -0.75 4.34 4.88 1dg4A12 ALA 488 HB3 0.18 -0.01 -0.03 -0.04 1.41 1.51 1dg4A12 LYS 489 H 0.04 0.41 0.22 -0.55 8.42 8.54 1dg4A12 LYS 489 HA 0.04 0.22 0.95 -0.75 4.32 4.78 1dg4A12 LYS 489 HB2 0.01 0.06 -0.11 -0.04 1.87 1.79 1dg4A12 LYS 489 HB3 0.02 -0.00 -0.11 -0.04 1.79 1.66 1dg4A12 LYS 489 HG2 0.02 0.03 0.18 -0.04 1.46 1.64 1dg4A12 LYS 489 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 1dg4A12 LYS 489 HD2 0.01 0.01 -0.18 -0.04 1.69 1.48 1dg4A12 LYS 489 HD3 0.03 -0.13 -0.45 -0.04 1.68 1.08 1dg4A12 LYS 489 HE2 0.01 0.18 -0.13 -0.04 2.99 3.01 1dg4A12 LYS 489 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.83 1dg4A12 ASP 490 H 0.02 0.77 0.23 -0.55 8.40 8.88 1dg4A12 ASP 490 HA 0.01 0.18 0.64 -0.75 4.63 4.71 1dg4A12 ASP 490 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 1dg4A12 ASP 490 HB3 0.01 -0.17 0.25 -0.04 2.70 2.75 1dg4A12 LYS 491 H 0.00 0.88 0.44 -0.55 8.42 9.19 1dg4A12 LYS 491 HA 0.00 0.06 0.20 -0.75 4.32 3.83 1dg4A12 LYS 491 HB2 0.00 0.21 0.13 -0.04 1.87 2.17 1dg4A12 LYS 491 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 1dg4A12 LYS 491 HG2 0.00 -0.05 -0.09 -0.04 1.46 1.28 1dg4A12 LYS 491 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.31 1dg4A12 LYS 491 HD2 0.00 -0.02 -0.67 -0.04 1.69 0.96 1dg4A12 LYS 491 HD3 0.00 0.03 -0.14 -0.04 1.68 1.53 1dg4A12 LYS 491 HE2 0.00 -0.05 -0.13 -0.04 2.99 2.78 1dg4A12 LYS 491 HE3 0.01 -0.05 -0.30 -0.04 2.99 2.61 1dg4A12 ASN 492 H 0.00 0.05 -0.06 -0.55 8.53 7.97 1dg4A12 ASN 492 HA 0.00 0.15 0.35 -0.75 4.76 4.51 1dg4A12 ASN 492 HB2 -0.00 0.00 0.03 -0.04 2.88 2.87 1dg4A12 ASN 492 HB3 -0.00 -0.05 0.10 -0.04 2.79 2.80 1dg4A12 ASN 492 HD21 -0.00 -0.02 -0.09 -0.04 7.03 6.88 1dg4A12 ASN 492 HD22 -0.00 -0.00 -0.10 -0.04 7.74 7.60 1dg4A12 SER 493 H 0.00 -0.04 -0.09 -0.55 8.46 7.79 1dg4A12 SER 493 HA 0.00 0.18 0.52 -0.75 4.49 4.44 1dg4A12 SER 493 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 1dg4A12 SER 493 HB3 0.01 -0.10 0.15 -0.04 3.93 3.95 1dg4A12 GLY 494 H 0.01 0.35 -0.04 -0.55 8.43 8.21 1dg4A12 GLY 494 HA2 0.01 0.10 0.27 -0.51 4.01 3.88 1dg4A12 GLY 494 HA3 0.00 0.12 0.62 -0.51 4.01 4.24 1dg4A12 LYS 495 H 0.01 -0.06 -0.12 -0.55 8.42 7.69 1dg4A12 LYS 495 HA 0.01 0.16 0.67 -0.75 4.32 4.41 1dg4A12 LYS 495 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 1dg4A12 LYS 495 HB3 0.02 -0.02 0.06 -0.04 1.79 1.80 1dg4A12 LYS 495 HG2 0.03 0.00 -0.02 -0.04 1.46 1.44 1dg4A12 LYS 495 HG3 0.02 0.01 0.10 -0.04 1.46 1.55 1dg4A12 LYS 495 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1dg4A12 LYS 495 HD3 0.02 0.16 0.07 -0.04 1.68 1.89 1dg4A12 LYS 495 HE2 0.04 -0.05 0.04 -0.04 2.99 2.97 1dg4A12 LYS 495 HE3 0.02 -0.02 0.05 -0.04 2.99 3.00 1dg4A12 GLU 496 H 0.03 0.29 0.29 -0.55 8.60 8.66 1dg4A12 GLU 496 HA 0.05 0.22 1.00 -0.75 4.29 4.81 1dg4A12 GLU 496 HB2 0.02 0.00 0.05 -0.04 2.09 2.11 1dg4A12 GLU 496 HB3 0.02 0.01 -0.25 -0.04 1.99 1.73 1dg4A12 GLU 496 HG2 0.01 0.12 -0.06 -0.04 2.34 2.37 1dg4A12 GLU 496 HG3 0.01 -0.05 0.10 -0.04 2.34 2.36 1dg4A12 GLN 497 H 0.04 0.56 0.34 -0.55 8.47 8.87 1dg4A12 GLN 497 HA -0.06 0.05 0.43 -0.75 4.36 4.03 1dg4A12 GLN 497 HB2 0.12 -0.03 -0.20 -0.04 2.15 2.00 1dg4A12 GLN 497 HB3 0.01 0.00 -0.03 -0.04 2.02 1.96 1dg4A12 GLN 497 HG2 -0.01 0.06 0.28 -0.04 2.40 2.70 1dg4A12 GLN 497 HG3 0.05 -0.03 0.12 -0.04 2.39 2.50 1dg4A12 GLN 497 HE21 -0.00 -0.09 0.06 -0.04 6.97 6.89 1dg4A12 GLN 497 HE22 -0.19 0.23 0.17 -0.04 7.69 7.86 1dg4A12 LYS 498 H -0.20 0.16 0.21 -0.55 8.42 8.03 1dg4A12 LYS 498 HA -0.37 0.19 1.02 -0.75 4.32 4.41 1dg4A12 LYS 498 HB2 -0.13 -0.02 0.05 -0.04 1.87 1.74 1dg4A12 LYS 498 HB3 -0.26 0.02 0.03 -0.04 1.79 1.54 1dg4A12 LYS 498 HG2 0.18 0.02 -0.09 -0.04 1.46 1.53 1dg4A12 LYS 498 HG3 -0.01 0.02 -0.30 -0.04 1.46 1.13 1dg4A12 LYS 498 HD2 -0.05 -0.07 -0.05 -0.04 1.69 1.48 1dg4A12 LYS 498 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1dg4A12 LYS 498 HE2 0.02 0.02 -0.09 -0.04 2.99 2.89 1dg4A12 LYS 498 HE3 0.00 -0.00 -0.14 -0.04 2.99 2.81 1dg4A12 ILE 499 H -0.53 0.73 0.36 -0.55 8.25 8.26 1dg4A12 ILE 499 HA -0.26 0.03 0.46 -0.75 4.18 3.66 1dg4A12 ILE 499 HB -0.58 0.00 -0.20 -0.04 1.89 1.08 1dg4A12 ILE 499 HG12 -0.09 0.05 0.15 -0.04 1.49 1.56 1dg4A12 ILE 499 HG13 0.07 -0.02 -0.14 -0.04 1.21 1.08 1dg4A12 ILE 499 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1dg4A12 ILE 499 HD13 -0.04 -0.04 -0.14 -0.04 0.88 0.62 1dg4A12 THR 500 H -0.16 0.20 0.13 -0.55 8.28 7.90 1dg4A12 THR 500 HA -0.17 0.21 0.99 -0.75 4.39 4.66 1dg4A12 THR 500 HB -0.06 -0.01 -0.09 -0.04 4.32 4.13 1dg4A12 THR 500 HG23 -0.22 -0.01 -0.15 -0.04 1.22 0.80 1dg4A12 ILE 501 H -0.03 0.46 0.07 -0.55 8.25 8.21 1dg4A12 ILE 501 HA -0.01 0.13 0.94 -0.75 4.18 4.49 1dg4A12 ILE 501 HB 0.02 0.09 -0.05 -0.04 1.89 1.91 1dg4A12 ILE 501 HG12 0.02 0.06 0.16 -0.04 1.49 1.69 1dg4A12 ILE 501 HG13 0.04 -0.01 -0.09 -0.04 1.21 1.12 1dg4A12 ILE 501 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 1dg4A12 ILE 501 HD13 0.00 -0.07 -0.22 -0.04 0.88 0.54 1dg4A12 LYS 502 H 0.00 0.15 0.12 -0.55 8.42 8.14 1dg4A12 LYS 502 HA 0.01 -0.03 0.47 -0.75 4.32 4.02 1dg4A12 LYS 502 HB2 0.01 0.09 -0.04 -0.04 1.87 1.89 1dg4A12 LYS 502 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 1dg4A12 LYS 502 HG2 0.01 -0.02 0.11 -0.04 1.46 1.51 1dg4A12 LYS 502 HG3 0.01 -0.01 -0.22 -0.04 1.46 1.20 1dg4A12 LYS 502 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 1dg4A12 LYS 502 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1dg4A12 LYS 502 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1dg4A12 LYS 502 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 1dg4A12 ALA 503 H 0.01 0.44 0.37 -0.55 8.40 8.68 1dg4A12 ALA 503 HA 0.01 0.07 0.84 -0.75 4.34 4.50 1dg4A12 ALA 503 HB3 0.01 -0.00 0.25 -0.04 1.41 1.63 1dg4A12 SER 504 H 0.01 0.18 0.13 -0.55 8.46 8.24 1dg4A12 SER 504 HA 0.00 0.08 0.05 -0.75 4.49 3.87 1dg4A12 SER 504 HB2 0.01 0.07 0.05 -0.04 3.95 4.03 1dg4A12 SER 504 HB3 0.00 0.10 0.09 -0.04 3.93 4.08 1dg4A12 SER 505 H 0.00 0.10 0.09 -0.55 8.46 8.10 1dg4A12 SER 505 HA -0.00 0.13 0.82 -0.75 4.49 4.68 1dg4A12 SER 505 HB2 -0.00 -0.02 0.20 -0.04 3.95 4.09 1dg4A12 SER 505 HB3 0.00 0.12 -0.08 -0.04 3.93 3.92 1dg4A12 GLY 506 H -0.00 0.31 0.09 -0.55 8.43 8.28 1dg4A12 GLY 506 HA2 -0.00 0.13 0.55 -0.51 4.01 4.18 1dg4A12 GLY 506 HA3 -0.00 0.05 0.29 -0.51 4.01 3.84 1dg4A12 LEU 507 H -0.00 0.17 0.05 -0.55 8.37 8.05 1dg4A12 LEU 507 HA -0.00 0.19 0.34 -0.75 4.35 4.13 1dg4A12 LEU 507 HB2 -0.00 0.00 0.05 -0.04 1.64 1.65 1dg4A12 LEU 507 HB3 -0.00 0.01 0.11 -0.04 1.64 1.71 1dg4A12 LEU 507 HG -0.00 0.03 0.07 -0.04 1.64 1.70 1dg4A12 LEU 507 HD13 -0.01 0.02 0.07 -0.04 0.93 0.98 1dg4A12 LEU 507 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88