============================================================================= 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 2.124 -0.876 9.988 -99.200 -91.000 PHE 30 1.000 -1.889 1.860 6.215 -99.200 -91.000 HIS 43 0.900 3.113 4.417 -7.823 -99.200 -91.000 PHE 61 1.000 -2.778 -3.597 -5.746 -99.200 -91.000 PHE 80 1.000 -0.624 -0.860 2.670 -99.200 -91.000 HIS 89 0.900 2.904 -10.655 -1.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg4A20 LEU 397 H 0.00 0.07 -0.00 -0.55 8.37 7.89 1dg4A20 LEU 397 HA -0.00 -0.10 0.19 -0.75 4.35 3.68 1dg4A20 LEU 397 HB2 0.00 -0.08 0.00 -0.04 1.64 1.53 1dg4A20 LEU 397 HB3 -0.00 0.05 0.11 -0.04 1.64 1.75 1dg4A20 LEU 397 HG -0.00 -0.03 0.05 -0.04 1.64 1.62 1dg4A20 LEU 397 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1dg4A20 LEU 397 HD23 -0.00 -0.00 0.10 -0.04 0.89 0.94 1dg4A20 SER 398 H -0.00 0.03 0.12 -0.55 8.46 8.06 1dg4A20 SER 398 HA -0.00 0.07 0.59 -0.75 4.49 4.39 1dg4A20 SER 398 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.99 1dg4A20 SER 398 HB3 -0.01 0.04 0.07 -0.04 3.93 3.98 1dg4A20 LEU 399 H -0.01 0.17 -0.03 -0.55 8.37 7.96 1dg4A20 LEU 399 HA 0.00 0.35 0.72 -0.75 4.35 4.67 1dg4A20 LEU 399 HB2 0.01 0.12 -0.32 -0.04 1.64 1.41 1dg4A20 LEU 399 HB3 0.01 -0.04 0.04 -0.04 1.64 1.62 1dg4A20 LEU 399 HG 0.04 -0.01 -0.11 -0.04 1.64 1.51 1dg4A20 LEU 399 HD13 0.04 0.03 -0.39 -0.04 0.93 0.57 1dg4A20 LEU 399 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 1dg4A20 GLY 400 H -0.02 0.20 0.05 -0.55 8.43 8.12 1dg4A20 GLY 400 HA2 -0.08 0.03 0.81 -0.51 4.01 4.27 1dg4A20 GLY 400 HA3 -0.05 -0.09 0.19 -0.51 4.01 3.55 1dg4A20 ILE 401 H -0.11 0.38 0.33 -0.55 8.25 8.30 1dg4A20 ILE 401 HA -0.01 0.30 1.07 -0.75 4.18 4.79 1dg4A20 ILE 401 HB -0.03 0.10 0.12 -0.04 1.89 2.03 1dg4A20 ILE 401 HG12 -0.34 -0.04 0.06 -0.04 1.49 1.12 1dg4A20 ILE 401 HG13 -0.16 -0.04 -0.48 -0.04 1.21 0.48 1dg4A20 ILE 401 HG23 -0.27 0.05 -0.17 -0.04 0.93 0.50 1dg4A20 ILE 401 HD13 -0.99 0.01 -0.05 -0.04 0.88 -0.18 1dg4A20 GLU 402 H 0.02 0.41 0.17 -0.55 8.60 8.65 1dg4A20 GLU 402 HA -0.01 0.15 0.68 -0.75 4.29 4.35 1dg4A20 GLU 402 HB2 0.01 -0.12 -0.00 -0.04 2.09 1.93 1dg4A20 GLU 402 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.86 1dg4A20 GLU 402 HG2 0.08 0.08 0.13 -0.04 2.34 2.59 1dg4A20 GLU 402 HG3 0.04 0.03 0.27 -0.04 2.34 2.64 1dg4A20 THR 403 H -0.01 0.32 0.14 -0.55 8.28 8.18 1dg4A20 THR 403 HA 0.04 0.11 0.70 -0.75 4.39 4.48 1dg4A20 THR 403 HB 0.08 -0.06 0.04 -0.04 4.32 4.34 1dg4A20 THR 403 HG23 0.08 0.01 -0.02 -0.04 1.22 1.25 1dg4A20 MET 404 H 0.05 0.09 0.12 -0.55 8.47 8.18 1dg4A20 MET 404 HA 0.03 -0.03 0.29 -0.75 4.52 4.06 1dg4A20 MET 404 HB2 0.02 0.01 0.18 -0.04 2.15 2.33 1dg4A20 MET 404 HB3 0.02 0.05 0.06 -0.04 2.03 2.12 1dg4A20 MET 404 HG2 0.04 -0.03 0.12 -0.04 2.63 2.72 1dg4A20 MET 404 HG3 0.02 0.02 0.04 -0.04 2.56 2.61 1dg4A20 MET 404 HE3 0.03 0.01 -0.05 -0.04 2.10 2.04 1dg4A20 GLY 405 H 0.02 0.07 -0.03 -0.55 8.43 7.94 1dg4A20 GLY 405 HA2 0.01 0.06 -0.19 -0.51 4.01 3.38 1dg4A20 GLY 405 HA3 0.01 -0.00 0.28 -0.51 4.01 3.79 1dg4A20 GLY 406 H 0.00 0.08 -0.13 -0.55 8.43 7.84 1dg4A20 GLY 406 HA2 -0.01 -0.07 0.41 -0.51 4.01 3.83 1dg4A20 GLY 406 HA3 0.00 0.19 0.56 -0.51 4.01 4.25 1dg4A20 VAL 407 H 0.00 0.65 0.19 -0.55 8.24 8.53 1dg4A20 VAL 407 HA -0.01 0.00 1.14 -0.75 4.13 4.51 1dg4A20 VAL 407 HB 0.00 -0.03 0.01 -0.04 2.12 2.06 1dg4A20 VAL 407 HG13 0.01 0.05 -0.08 -0.04 0.97 0.91 1dg4A20 VAL 407 HG23 -0.00 0.03 0.11 -0.04 0.95 1.04 1dg4A20 MET 408 H -0.01 0.66 0.23 -0.55 8.47 8.80 1dg4A20 MET 408 HA -0.02 0.22 0.44 -0.75 4.52 4.41 1dg4A20 MET 408 HB2 -0.02 -0.15 -0.64 -0.04 2.15 1.31 1dg4A20 MET 408 HB3 -0.02 -0.03 -0.57 -0.04 2.03 1.37 1dg4A20 MET 408 HG2 -0.03 -0.07 -0.38 -0.04 2.63 2.11 1dg4A20 MET 408 HG3 -0.03 0.08 -0.35 -0.04 2.56 2.23 1dg4A20 MET 408 HE3 -0.02 0.04 -0.24 -0.04 2.10 1.84 1dg4A20 THR 409 H -0.04 0.56 0.29 -0.55 8.28 8.54 1dg4A20 THR 409 HA -0.01 0.19 0.63 -0.75 4.39 4.45 1dg4A20 THR 409 HB -0.01 -0.05 0.18 -0.04 4.32 4.40 1dg4A20 THR 409 HG23 0.07 0.01 -0.10 -0.04 1.22 1.16 1dg4A20 THR 410 H -0.03 0.27 -0.03 -0.55 8.28 7.95 1dg4A20 THR 410 HA -0.06 0.04 0.81 -0.75 4.39 4.42 1dg4A20 THR 410 HB -0.03 0.04 0.16 -0.04 4.32 4.46 1dg4A20 THR 410 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.11 1dg4A20 LEU 411 H -0.13 0.41 0.03 -0.55 8.37 8.14 1dg4A20 LEU 411 HA -0.19 0.09 0.60 -0.75 4.35 4.10 1dg4A20 LEU 411 HB2 -0.39 0.02 0.09 -0.04 1.64 1.31 1dg4A20 LEU 411 HB3 -0.04 -0.04 0.08 -0.04 1.64 1.60 1dg4A20 LEU 411 HG -0.23 -0.08 0.13 -0.04 1.64 1.42 1dg4A20 LEU 411 HD13 -0.09 0.04 -0.13 -0.04 0.93 0.71 1dg4A20 LEU 411 HD23 -0.94 0.01 0.06 -0.04 0.89 -0.02 1dg4A20 ILE 412 H -0.11 0.07 -0.07 -0.55 8.25 7.59 1dg4A20 ILE 412 HA -0.08 0.18 0.88 -0.75 4.18 4.41 1dg4A20 ILE 412 HB -0.04 0.00 -0.03 -0.04 1.89 1.79 1dg4A20 ILE 412 HG12 0.03 0.04 -0.06 -0.04 1.49 1.46 1dg4A20 ILE 412 HG13 0.01 -0.01 0.09 -0.04 1.21 1.26 1dg4A20 ILE 412 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1dg4A20 ILE 412 HD13 0.06 0.01 -0.04 -0.04 0.88 0.86 1dg4A20 ALA 413 H -0.01 0.19 0.14 -0.55 8.40 8.17 1dg4A20 ALA 413 HA -0.01 0.20 0.83 -0.75 4.34 4.60 1dg4A20 ALA 413 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.39 1dg4A20 LYS 414 H -0.00 0.17 0.13 -0.55 8.42 8.16 1dg4A20 LYS 414 HA 0.01 0.26 0.57 -0.75 4.32 4.39 1dg4A20 LYS 414 HB2 0.00 -0.04 0.05 -0.04 1.87 1.85 1dg4A20 LYS 414 HB3 0.00 0.08 0.09 -0.04 1.79 1.92 1dg4A20 LYS 414 HG2 0.00 -0.12 -0.16 -0.04 1.46 1.13 1dg4A20 LYS 414 HG3 0.00 -0.08 -0.14 -0.04 1.46 1.19 1dg4A20 LYS 414 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 1dg4A20 LYS 414 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1dg4A20 LYS 414 HE2 0.01 -0.05 -0.13 -0.04 2.99 2.77 1dg4A20 LYS 414 HE3 0.00 -0.17 -0.14 -0.04 2.99 2.64 1dg4A20 ASN 415 H 0.01 -0.01 -0.33 -0.55 8.53 7.65 1dg4A20 ASN 415 HA 0.01 0.30 0.88 -0.75 4.76 5.19 1dg4A20 ASN 415 HB2 0.01 -0.03 -0.01 -0.04 2.88 2.81 1dg4A20 ASN 415 HB3 0.01 0.00 0.03 -0.04 2.79 2.80 1dg4A20 ASN 415 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1dg4A20 ASN 415 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1dg4A20 THR 416 H 0.01 0.28 -0.51 -0.55 8.28 7.52 1dg4A20 THR 416 HA 0.03 0.15 0.65 -0.75 4.39 4.46 1dg4A20 THR 416 HB 0.03 0.08 0.02 -0.04 4.32 4.42 1dg4A20 THR 416 HG23 0.05 0.01 0.10 -0.04 1.22 1.35 1dg4A20 THR 417 H 0.02 0.07 -0.55 -0.55 8.28 7.27 1dg4A20 THR 417 HA 0.02 0.01 0.21 -0.75 4.39 3.87 1dg4A20 THR 417 HB 0.02 0.16 -0.57 -0.04 4.32 3.89 1dg4A20 THR 417 HG23 0.02 0.02 -0.13 -0.04 1.22 1.08 1dg4A20 ILE 418 H 0.03 0.54 0.39 -0.55 8.25 8.66 1dg4A20 ILE 418 HA 0.03 -0.17 0.16 -0.75 4.18 3.45 1dg4A20 ILE 418 HB 0.02 0.24 -0.40 -0.04 1.89 1.70 1dg4A20 ILE 418 HG12 0.03 -0.01 -0.22 -0.04 1.49 1.25 1dg4A20 ILE 418 HG13 0.02 -0.20 -0.73 -0.04 1.21 0.26 1dg4A20 ILE 418 HG23 0.02 0.03 -0.13 -0.04 0.93 0.81 1dg4A20 ILE 418 HD13 0.02 0.02 -0.17 -0.04 0.88 0.71 1dg4A20 PRO 419 HA 0.03 0.10 0.28 -0.51 4.44 4.34 1dg4A20 PRO 419 HB2 0.03 0.04 -0.01 -0.04 2.28 2.29 1dg4A20 PRO 419 HB3 0.03 -0.07 -0.14 -0.04 2.02 1.80 1dg4A20 PRO 419 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 1dg4A20 PRO 419 HG3 0.02 -0.05 0.07 -0.04 2.03 2.03 1dg4A20 PRO 419 HD2 0.02 0.08 0.38 -0.04 3.68 4.11 1dg4A20 PRO 419 HD3 0.02 0.12 0.11 -0.04 3.65 3.85 1dg4A20 THR 420 H 0.04 0.53 0.27 -0.55 8.28 8.58 1dg4A20 THR 420 HA 0.04 0.07 0.39 -0.75 4.39 4.14 1dg4A20 THR 420 HB 0.04 0.24 0.00 -0.04 4.32 4.56 1dg4A20 THR 420 HG23 0.07 -0.03 -0.10 -0.04 1.22 1.12 1dg4A20 LYS 421 H 0.06 0.26 0.15 -0.55 8.42 8.33 1dg4A20 LYS 421 HA 0.10 0.10 0.99 -0.75 4.32 4.75 1dg4A20 LYS 421 HB2 0.04 0.06 -0.07 -0.04 1.87 1.86 1dg4A20 LYS 421 HB3 0.04 0.02 0.07 -0.04 1.79 1.87 1dg4A20 LYS 421 HG2 0.05 -0.07 -0.18 -0.04 1.46 1.22 1dg4A20 LYS 421 HG3 0.08 -0.03 -0.21 -0.04 1.46 1.26 1dg4A20 LYS 421 HD2 0.01 0.01 -0.09 -0.04 1.69 1.59 1dg4A20 LYS 421 HD3 0.01 0.03 -0.06 -0.04 1.68 1.63 1dg4A20 LYS 421 HE2 0.01 0.04 -0.04 -0.04 2.99 2.95 1dg4A20 LYS 421 HE3 0.03 -0.07 -0.06 -0.04 2.99 2.85 1dg4A20 HIS 422 H 0.24 0.46 0.03 -0.55 8.41 8.59 1dg4A20 HIS 422 HA 0.10 0.14 0.97 -0.75 4.63 5.08 1dg4A20 HIS 422 HB2 0.09 -0.03 -0.02 -0.04 3.26 3.27 1dg4A20 HIS 422 HB3 0.15 0.16 0.23 -0.04 3.20 3.69 1dg4A20 HIS 422 HD2 0.05 -0.00 0.03 -0.04 6.97 7.01 1dg4A20 HIS 422 HE1 0.05 -0.05 -0.05 -0.04 7.75 7.66 1dg4A20 SER 423 H 0.06 0.19 -0.04 -0.55 8.46 8.13 1dg4A20 SER 423 HA 0.34 -0.08 0.38 -0.75 4.49 4.37 1dg4A20 SER 423 HB2 0.09 -0.06 0.01 -0.04 3.95 3.94 1dg4A20 SER 423 HB3 0.06 -0.04 0.12 -0.04 3.93 4.04 1dg4A20 GLN 424 H -0.04 -0.02 0.05 -0.55 8.47 7.91 1dg4A20 GLN 424 HA -0.13 0.01 0.30 -0.75 4.36 3.78 1dg4A20 GLN 424 HB2 -0.09 0.06 -0.44 -0.04 2.15 1.64 1dg4A20 GLN 424 HB3 -0.74 0.03 0.05 -0.04 2.02 1.32 1dg4A20 GLN 424 HG2 -0.24 -0.07 0.09 -0.04 2.40 2.14 1dg4A20 GLN 424 HG3 -0.25 0.01 0.01 -0.04 2.39 2.12 1dg4A20 GLN 424 HE21 -0.10 -0.00 0.00 -0.04 6.97 6.83 1dg4A20 GLN 424 HE22 -0.07 0.00 -0.01 -0.04 7.69 7.58 1dg4A20 VAL 425 H -0.23 0.14 0.05 -0.55 8.24 7.65 1dg4A20 VAL 425 HA 0.04 0.24 0.79 -0.75 4.13 4.44 1dg4A20 VAL 425 HB -0.07 -0.03 0.19 -0.04 2.12 2.17 1dg4A20 VAL 425 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 1dg4A20 VAL 425 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1dg4A20 PHE 426 H 0.30 0.32 -0.04 -0.55 8.34 8.36 1dg4A20 PHE 426 HA 0.05 0.05 0.81 -0.75 4.62 4.77 1dg4A20 PHE 426 HB2 0.25 0.05 0.16 -0.04 3.15 3.58 1dg4A20 PHE 426 HB3 0.11 0.01 0.00 -0.04 3.06 3.14 1dg4A20 PHE 426 HD2 0.14 0.11 0.08 -0.04 7.28 7.58 1dg4A20 PHE 426 HE2 0.03 0.08 -0.03 -0.04 7.38 7.42 1dg4A20 PHE 426 HZ -0.10 -0.03 -0.01 -0.04 7.32 7.13 1dg4A20 SER 427 H 0.11 0.12 0.18 -0.55 8.46 8.33 1dg4A20 SER 427 HA 0.08 0.07 0.39 -0.75 4.49 4.28 1dg4A20 SER 427 HB2 0.07 -0.07 0.10 -0.04 3.95 4.01 1dg4A20 SER 427 HB3 0.05 0.04 -0.02 -0.04 3.93 3.95 1dg4A20 THR 428 H 0.07 0.16 0.16 -0.55 8.28 8.11 1dg4A20 THR 428 HA 0.08 0.10 0.60 -0.75 4.39 4.41 1dg4A20 THR 428 HB 0.04 0.00 0.21 -0.04 4.32 4.53 1dg4A20 THR 428 HG23 0.03 0.00 -0.06 -0.04 1.22 1.14 1dg4A20 ALA 429 H 0.05 0.30 0.19 -0.55 8.40 8.39 1dg4A20 ALA 429 HA 0.03 0.09 0.34 -0.75 4.34 4.04 1dg4A20 ALA 429 HB3 0.03 0.01 0.19 -0.04 1.41 1.61 1dg4A20 GLU 430 H 0.01 0.66 0.26 -0.55 8.60 8.99 1dg4A20 GLU 430 HA 0.00 0.11 0.67 -0.75 4.29 4.31 1dg4A20 GLU 430 HB2 -0.01 0.01 -0.20 -0.04 2.09 1.86 1dg4A20 GLU 430 HB3 -0.00 0.01 0.12 -0.04 1.99 2.08 1dg4A20 GLU 430 HG2 -0.01 0.06 0.08 -0.04 2.34 2.42 1dg4A20 GLU 430 HG3 -0.02 -0.00 -0.19 -0.04 2.34 2.08 1dg4A20 ASP 431 H 0.00 0.19 0.13 -0.55 8.40 8.17 1dg4A20 ASP 431 HA 0.01 0.12 0.01 -0.75 4.63 4.01 1dg4A20 ASP 431 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 1dg4A20 ASP 431 HB3 0.00 -0.01 0.06 -0.04 2.70 2.72 1dg4A20 ASN 432 H -0.00 -0.03 -0.18 -0.55 8.53 7.77 1dg4A20 ASN 432 HA 0.00 0.20 0.49 -0.75 4.76 4.69 1dg4A20 ASN 432 HB2 -0.00 -0.02 0.06 -0.04 2.88 2.87 1dg4A20 ASN 432 HB3 -0.00 -0.12 -0.04 -0.04 2.79 2.59 1dg4A20 ASN 432 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.89 1dg4A20 ASN 432 HD22 -0.00 0.05 0.00 -0.04 7.74 7.74 1dg4A20 GLN 433 H 0.00 0.33 -0.46 -0.55 8.47 7.80 1dg4A20 GLN 433 HA 0.01 0.08 0.24 -0.75 4.36 3.93 1dg4A20 GLN 433 HB2 0.01 0.04 -0.19 -0.04 2.15 1.96 1dg4A20 GLN 433 HB3 0.00 0.08 -0.03 -0.04 2.02 2.04 1dg4A20 GLN 433 HG2 0.01 0.01 -0.11 -0.04 2.40 2.27 1dg4A20 GLN 433 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 1dg4A20 GLN 433 HE21 0.01 0.46 0.26 -0.04 6.97 7.65 1dg4A20 GLN 433 HE22 0.01 -0.07 0.06 -0.04 7.69 7.64 1dg4A20 SER 434 H -0.00 -0.20 -0.28 -0.55 8.46 7.44 1dg4A20 SER 434 HA -0.00 0.50 0.94 -0.75 4.49 5.18 1dg4A20 SER 434 HB2 -0.01 -0.17 -0.03 -0.04 3.95 3.70 1dg4A20 SER 434 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.81 1dg4A20 ALA 435 H -0.01 -0.03 0.08 -0.55 8.40 7.90 1dg4A20 ALA 435 HA -0.02 0.13 1.02 -0.75 4.34 4.72 1dg4A20 ALA 435 HB3 -0.03 0.01 -0.15 -0.04 1.41 1.19 1dg4A20 VAL 436 H -0.08 0.42 0.20 -0.55 8.24 8.23 1dg4A20 VAL 436 HA -0.06 0.13 0.47 -0.75 4.13 3.92 1dg4A20 VAL 436 HB -0.03 0.05 -0.07 -0.04 2.12 2.04 1dg4A20 VAL 436 HG13 -0.08 -0.00 -0.04 -0.04 0.97 0.80 1dg4A20 VAL 436 HG23 -0.06 0.00 -0.18 -0.04 0.95 0.67 1dg4A20 THR 437 H -0.09 0.25 0.08 -0.55 8.28 7.96 1dg4A20 THR 437 HA -0.36 0.29 0.95 -0.75 4.39 4.53 1dg4A20 THR 437 HB -0.11 -0.05 -0.09 -0.04 4.32 4.03 1dg4A20 THR 437 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.15 1dg4A20 ILE 438 H -0.46 0.74 0.29 -0.55 8.25 8.26 1dg4A20 ILE 438 HA 0.02 0.15 0.98 -0.75 4.18 4.58 1dg4A20 ILE 438 HB -0.04 0.01 0.01 -0.04 1.89 1.84 1dg4A20 ILE 438 HG12 0.18 0.04 -0.12 -0.04 1.49 1.54 1dg4A20 ILE 438 HG13 0.19 0.02 0.01 -0.04 1.21 1.39 1dg4A20 ILE 438 HG23 0.22 -0.01 -0.28 -0.04 0.93 0.82 1dg4A20 ILE 438 HD13 0.02 -0.00 -0.31 -0.04 0.88 0.55 1dg4A20 HIS 439 H 0.12 0.19 0.17 -0.55 8.41 8.34 1dg4A20 HIS 439 HA 0.05 0.36 0.41 -0.75 4.63 4.69 1dg4A20 HIS 439 HB2 0.00 -0.02 -0.00 -0.04 3.26 3.20 1dg4A20 HIS 439 HB3 0.01 -0.05 -0.09 -0.04 3.20 3.02 1dg4A20 HIS 439 HD2 0.02 0.26 -0.28 -0.04 6.97 6.93 1dg4A20 HIS 439 HE1 0.01 0.03 -0.05 -0.04 7.75 7.69 1dg4A20 VAL 440 H 0.23 0.50 0.04 -0.55 8.24 8.45 1dg4A20 VAL 440 HA 0.09 0.21 1.01 -0.75 4.13 4.68 1dg4A20 VAL 440 HB 0.08 0.04 -0.09 -0.04 2.12 2.11 1dg4A20 VAL 440 HG13 0.11 0.03 -0.13 -0.04 0.97 0.93 1dg4A20 VAL 440 HG23 0.10 0.02 -0.00 -0.04 0.95 1.03 1dg4A20 LEU 441 H 0.02 0.74 0.08 -0.55 8.37 8.67 1dg4A20 LEU 441 HA 0.01 0.13 0.78 -0.75 4.35 4.51 1dg4A20 LEU 441 HB2 -0.03 -0.07 -0.34 -0.04 1.64 1.16 1dg4A20 LEU 441 HB3 -0.07 0.11 -0.35 -0.04 1.64 1.29 1dg4A20 LEU 441 HG -0.03 -0.12 -0.75 -0.04 1.64 0.70 1dg4A20 LEU 441 HD13 -0.01 0.00 -0.39 -0.04 0.93 0.49 1dg4A20 LEU 441 HD23 -0.18 0.03 -0.22 -0.04 0.89 0.48 1dg4A20 GLN 442 H -0.01 0.86 0.23 -0.55 8.47 9.00 1dg4A20 GLN 442 HA -0.01 0.17 0.92 -0.75 4.36 4.69 1dg4A20 GLN 442 HB2 0.00 -0.08 0.03 -0.04 2.15 2.06 1dg4A20 GLN 442 HB3 0.01 0.07 -0.11 -0.04 2.02 1.94 1dg4A20 GLN 442 HG2 0.01 -0.00 -0.07 -0.04 2.40 2.30 1dg4A20 GLN 442 HG3 0.00 -0.04 -0.04 -0.04 2.39 2.28 1dg4A20 GLN 442 HE21 0.00 -0.07 -0.10 -0.04 6.97 6.76 1dg4A20 GLN 442 HE22 0.01 0.04 -0.09 -0.04 7.69 7.61 1dg4A20 GLY 443 H -0.01 0.23 0.09 -0.55 8.43 8.20 1dg4A20 GLY 443 HA2 -0.01 0.01 0.39 -0.51 4.01 3.88 1dg4A20 GLY 443 HA3 -0.01 0.05 0.98 -0.51 4.01 4.52 1dg4A20 GLU 444 H -0.01 0.08 0.07 -0.55 8.60 8.20 1dg4A20 GLU 444 HA -0.01 0.20 0.78 -0.75 4.29 4.51 1dg4A20 GLU 444 HB2 -0.01 0.11 0.15 -0.04 2.09 2.29 1dg4A20 GLU 444 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 1dg4A20 GLU 444 HG2 -0.01 0.06 0.13 -0.04 2.34 2.48 1dg4A20 GLU 444 HG3 -0.01 0.10 0.07 -0.04 2.34 2.46 1dg4A20 ARG 445 H -0.01 0.04 0.03 -0.55 8.46 7.97 1dg4A20 ARG 445 HA -0.02 0.14 0.55 -0.75 4.34 4.25 1dg4A20 ARG 445 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.90 1dg4A20 ARG 445 HB3 -0.01 0.12 -0.39 -0.04 1.80 1.48 1dg4A20 ARG 445 HG2 -0.01 -0.08 -0.10 -0.04 1.67 1.44 1dg4A20 ARG 445 HG3 -0.01 0.03 -0.10 -0.04 1.67 1.55 1dg4A20 ARG 445 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.15 1dg4A20 ARG 445 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.17 1dg4A20 LYS 446 H -0.01 -0.02 0.01 -0.55 8.42 7.84 1dg4A20 LYS 446 HA -0.01 0.30 0.82 -0.75 4.32 4.68 1dg4A20 LYS 446 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.88 1dg4A20 LYS 446 HB3 -0.01 0.07 0.07 -0.04 1.79 1.88 1dg4A20 LYS 446 HG2 -0.01 0.23 -0.19 -0.04 1.46 1.46 1dg4A20 LYS 446 HG3 -0.01 -0.20 -0.31 -0.04 1.46 0.90 1dg4A20 LYS 446 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1dg4A20 LYS 446 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.67 1dg4A20 LYS 446 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 1dg4A20 LYS 446 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1dg4A20 ARG 447 H -0.01 0.09 0.10 -0.55 8.46 8.08 1dg4A20 ARG 447 HA -0.01 0.24 1.10 -0.75 4.34 4.91 1dg4A20 ARG 447 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.85 1dg4A20 ARG 447 HB3 -0.01 0.10 0.07 -0.04 1.80 1.92 1dg4A20 ARG 447 HG2 -0.01 0.10 -0.03 -0.04 1.67 1.70 1dg4A20 ARG 447 HG3 -0.01 -0.02 -0.31 -0.04 1.67 1.29 1dg4A20 ARG 447 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.23 1dg4A20 ARG 447 HD3 -0.01 -0.15 0.06 -0.04 3.22 3.08 1dg4A20 ALA 448 H -0.02 0.44 0.07 -0.55 8.40 8.34 1dg4A20 ALA 448 HA -0.04 0.07 0.06 -0.75 4.34 3.69 1dg4A20 ALA 448 HB3 -0.03 0.04 -0.24 -0.04 1.41 1.14 1dg4A20 ALA 449 H -0.02 0.17 -0.16 -0.55 8.40 7.84 1dg4A20 ALA 449 HA -0.04 0.12 0.12 -0.75 4.34 3.78 1dg4A20 ALA 449 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1dg4A20 ASP 450 H -0.03 0.13 -0.80 -0.55 8.40 7.16 1dg4A20 ASP 450 HA -0.02 0.26 0.83 -0.75 4.63 4.94 1dg4A20 ASP 450 HB2 -0.02 -0.05 0.02 -0.04 2.71 2.62 1dg4A20 ASP 450 HB3 -0.01 0.02 0.15 -0.04 2.70 2.81 1dg4A20 ASN 451 H -0.04 0.43 -0.30 -0.55 8.53 8.08 1dg4A20 ASN 451 HA -0.02 0.12 0.89 -0.75 4.76 5.00 1dg4A20 ASN 451 HB2 -0.02 -0.03 -0.31 -0.04 2.88 2.47 1dg4A20 ASN 451 HB3 -0.04 0.07 -0.23 -0.04 2.79 2.55 1dg4A20 ASN 451 HD21 -0.03 -0.09 -0.58 -0.04 7.03 6.30 1dg4A20 ASN 451 HD22 -0.02 0.17 -0.61 -0.04 7.74 7.24 1dg4A20 LYS 452 H -0.02 0.19 0.20 -0.55 8.42 8.24 1dg4A20 LYS 452 HA -0.03 0.00 0.34 -0.75 4.32 3.88 1dg4A20 LYS 452 HB2 -0.01 -0.08 0.15 -0.04 1.87 1.88 1dg4A20 LYS 452 HB3 -0.01 0.22 0.27 -0.04 1.79 2.23 1dg4A20 LYS 452 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1dg4A20 LYS 452 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 1dg4A20 LYS 452 HD2 0.00 -0.07 -0.06 -0.04 1.69 1.52 1dg4A20 LYS 452 HD3 0.00 0.07 -0.34 -0.04 1.68 1.37 1dg4A20 LYS 452 HE2 0.01 -0.05 0.02 -0.04 2.99 2.92 1dg4A20 LYS 452 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.86 1dg4A20 SER 453 H -0.05 0.08 0.24 -0.55 8.46 8.18 1dg4A20 SER 453 HA -0.11 0.06 0.28 -0.75 4.49 3.97 1dg4A20 SER 453 HB2 -0.35 -0.10 0.03 -0.04 3.95 3.48 1dg4A20 SER 453 HB3 -0.24 0.09 0.07 -0.04 3.93 3.81 1dg4A20 LEU 454 H 0.16 0.26 0.06 -0.55 8.37 8.30 1dg4A20 LEU 454 HA 0.09 0.01 0.53 -0.75 4.35 4.22 1dg4A20 LEU 454 HB2 0.04 0.18 -0.22 -0.04 1.64 1.60 1dg4A20 LEU 454 HB3 0.06 0.09 0.08 -0.04 1.64 1.83 1dg4A20 LEU 454 HG 0.02 0.05 0.05 -0.04 1.64 1.72 1dg4A20 LEU 454 HD13 0.03 -0.04 0.02 -0.04 0.93 0.89 1dg4A20 LEU 454 HD23 0.03 -0.01 0.03 -0.04 0.89 0.91 1dg4A20 GLY 455 H 0.41 0.02 0.03 -0.55 8.43 8.34 1dg4A20 GLY 455 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1dg4A20 GLY 455 HA3 0.01 0.18 0.18 -0.51 4.01 3.86 1dg4A20 GLN 456 H -0.25 0.11 0.20 -0.55 8.47 7.98 1dg4A20 GLN 456 HA -0.43 0.39 1.18 -0.75 4.36 4.74 1dg4A20 GLN 456 HB2 -0.64 -0.10 0.08 -0.04 2.15 1.45 1dg4A20 GLN 456 HB3 -0.17 -0.02 0.04 -0.04 2.02 1.82 1dg4A20 GLN 456 HG2 -0.15 0.02 -0.03 -0.04 2.40 2.21 1dg4A20 GLN 456 HG3 -0.21 0.04 -0.02 -0.04 2.39 2.16 1dg4A20 GLN 456 HE21 -0.04 -0.00 -0.16 -0.04 6.97 6.73 1dg4A20 GLN 456 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 1dg4A20 PHE 457 H -0.05 0.66 0.34 -0.55 8.34 8.74 1dg4A20 PHE 457 HA -0.06 0.09 0.42 -0.75 4.62 4.31 1dg4A20 PHE 457 HB2 -0.05 0.06 0.09 -0.04 3.15 3.21 1dg4A20 PHE 457 HB3 -0.07 -0.01 -0.22 -0.04 3.06 2.72 1dg4A20 PHE 457 HD2 -0.04 0.04 -0.17 -0.04 7.28 7.06 1dg4A20 PHE 457 HE2 -0.06 -0.02 -0.30 -0.04 7.38 6.96 1dg4A20 PHE 457 HZ -0.06 -0.05 -0.17 -0.04 7.32 7.00 1dg4A20 ASN 458 H 0.01 0.30 0.21 -0.55 8.53 8.51 1dg4A20 ASN 458 HA -0.67 0.27 0.97 -0.75 4.76 4.57 1dg4A20 ASN 458 HB2 -0.14 -0.01 0.02 -0.04 2.88 2.71 1dg4A20 ASN 458 HB3 -0.19 -0.04 -0.02 -0.04 2.79 2.50 1dg4A20 ASN 458 HD21 -0.09 -0.08 -0.25 -0.04 7.03 6.57 1dg4A20 ASN 458 HD22 -0.03 0.05 -0.05 -0.04 7.74 7.66 1dg4A20 LEU 459 H -0.17 0.41 0.27 -0.55 8.37 8.34 1dg4A20 LEU 459 HA 0.01 0.06 0.40 -0.75 4.35 4.06 1dg4A20 LEU 459 HB2 0.21 -0.02 -0.23 -0.04 1.64 1.56 1dg4A20 LEU 459 HB3 0.09 -0.00 -0.02 -0.04 1.64 1.67 1dg4A20 LEU 459 HG 0.08 -0.04 0.05 -0.04 1.64 1.69 1dg4A20 LEU 459 HD13 0.03 0.03 0.10 -0.04 0.93 1.05 1dg4A20 LEU 459 HD23 0.08 -0.00 0.17 -0.04 0.89 1.10 1dg4A20 ASP 460 H 0.00 0.16 0.14 -0.55 8.40 8.16 1dg4A20 ASP 460 HA -0.01 0.00 0.76 -0.75 4.63 4.62 1dg4A20 ASP 460 HB2 -0.00 0.11 -0.02 -0.04 2.71 2.76 1dg4A20 ASP 460 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.63 1dg4A20 GLY 461 H 0.00 0.58 0.31 -0.55 8.43 8.77 1dg4A20 GLY 461 HA2 0.01 0.05 0.62 -0.51 4.01 4.18 1dg4A20 GLY 461 HA3 0.01 -0.02 0.05 -0.51 4.01 3.54 1dg4A20 ILE 462 H 0.00 0.06 0.15 -0.55 8.25 7.92 1dg4A20 ILE 462 HA 0.01 -0.03 0.39 -0.75 4.18 3.81 1dg4A20 ILE 462 HB 0.00 -0.04 -0.36 -0.04 1.89 1.45 1dg4A20 ILE 462 HG12 0.02 0.01 -0.11 -0.04 1.49 1.37 1dg4A20 ILE 462 HG13 0.01 -0.05 -0.14 -0.04 1.21 0.99 1dg4A20 ILE 462 HG23 0.01 0.05 -0.31 -0.04 0.93 0.64 1dg4A20 ILE 462 HD13 0.00 0.01 -0.25 -0.04 0.88 0.60 1dg4A20 ASN 463 H 0.01 0.05 0.20 -0.55 8.53 8.24 1dg4A20 ASN 463 HA 0.00 0.21 0.53 -0.75 4.76 4.75 1dg4A20 ASN 463 HB2 0.01 -0.01 0.27 -0.04 2.88 3.11 1dg4A20 ASN 463 HB3 0.00 -0.06 0.04 -0.04 2.79 2.74 1dg4A20 ASN 463 HD21 0.01 -0.21 0.20 -0.04 7.03 6.99 1dg4A20 ASN 463 HD22 0.01 0.07 0.12 -0.04 7.74 7.91 1dg4A20 PRO 464 HA 0.00 0.09 0.75 -0.51 4.44 4.78 1dg4A20 PRO 464 HB2 0.00 -0.07 0.27 -0.04 2.28 2.44 1dg4A20 PRO 464 HB3 0.00 0.14 0.15 -0.04 2.02 2.28 1dg4A20 PRO 464 HG2 0.00 -0.07 0.12 -0.04 2.03 2.04 1dg4A20 PRO 464 HG3 0.00 0.04 0.08 -0.04 2.03 2.10 1dg4A20 PRO 464 HD2 0.00 -0.02 0.22 -0.04 3.68 3.84 1dg4A20 PRO 464 HD3 0.00 0.36 0.43 -0.04 3.65 4.40 1dg4A20 ALA 465 H 0.01 0.67 -0.27 -0.55 8.40 8.26 1dg4A20 ALA 465 HA 0.00 0.10 0.49 -0.75 4.34 4.18 1dg4A20 ALA 465 HB3 0.00 0.03 -0.13 -0.04 1.41 1.27 1dg4A20 PRO 466 HA 0.00 0.19 0.70 -0.51 4.44 4.82 1dg4A20 PRO 466 HB2 0.00 -0.01 0.26 -0.04 2.28 2.49 1dg4A20 PRO 466 HB3 0.00 0.06 0.15 -0.04 2.02 2.20 1dg4A20 PRO 466 HG2 0.00 0.02 0.08 -0.04 2.03 2.10 1dg4A20 PRO 466 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1dg4A20 PRO 466 HD2 0.00 0.12 0.15 -0.04 3.68 3.91 1dg4A20 PRO 466 HD3 0.00 0.14 0.14 -0.04 3.65 3.90 1dg4A20 ARG 467 H 0.00 0.50 -0.75 -0.55 8.46 7.66 1dg4A20 ARG 467 HA 0.00 0.05 0.22 -0.75 4.34 3.86 1dg4A20 ARG 467 HB2 0.00 -0.02 -0.07 -0.04 1.90 1.78 1dg4A20 ARG 467 HB3 0.00 0.02 0.09 -0.04 1.80 1.88 1dg4A20 ARG 467 HG2 0.00 0.03 -0.21 -0.04 1.67 1.45 1dg4A20 ARG 467 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 1dg4A20 ARG 467 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.13 1dg4A20 ARG 467 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1dg4A20 GLY 468 H 0.00 0.18 0.27 -0.55 8.43 8.33 1dg4A20 GLY 468 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 1dg4A20 GLY 468 HA3 0.00 0.11 0.47 -0.51 4.01 4.09 1dg4A20 MET 469 H 0.00 0.21 -0.28 -0.55 8.47 7.86 1dg4A20 MET 469 HA 0.00 -0.01 0.23 -0.75 4.52 3.99 1dg4A20 MET 469 HB2 0.00 0.14 -0.20 -0.04 2.15 2.05 1dg4A20 MET 469 HB3 0.00 -0.01 0.11 -0.04 2.03 2.10 1dg4A20 MET 469 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 1dg4A20 MET 469 HG3 0.00 0.02 0.04 -0.04 2.56 2.59 1dg4A20 MET 469 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1dg4A20 PRO 470 HA 0.01 0.11 -0.05 -0.51 4.44 4.00 1dg4A20 PRO 470 HB2 0.01 -0.09 0.03 -0.04 2.28 2.19 1dg4A20 PRO 470 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 1dg4A20 PRO 470 HG2 0.01 0.07 0.12 -0.04 2.03 2.18 1dg4A20 PRO 470 HG3 0.01 -0.00 0.09 -0.04 2.03 2.08 1dg4A20 PRO 470 HD2 0.01 0.07 0.03 -0.04 3.68 3.74 1dg4A20 PRO 470 HD3 0.01 -0.09 -0.54 -0.04 3.65 2.99 1dg4A20 GLN 471 H 0.01 0.02 0.19 -0.55 8.47 8.15 1dg4A20 GLN 471 HA 0.02 0.09 0.43 -0.75 4.36 4.14 1dg4A20 GLN 471 HB2 0.01 0.26 -0.09 -0.04 2.15 2.29 1dg4A20 GLN 471 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 1dg4A20 GLN 471 HG2 0.02 -0.04 -0.21 -0.04 2.40 2.13 1dg4A20 GLN 471 HG3 0.02 0.01 0.08 -0.04 2.39 2.45 1dg4A20 GLN 471 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.90 1dg4A20 GLN 471 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1dg4A20 ILE 472 H 0.03 0.24 0.11 -0.55 8.25 8.07 1dg4A20 ILE 472 HA 0.03 0.32 0.98 -0.75 4.18 4.75 1dg4A20 ILE 472 HB 0.03 -0.04 -0.08 -0.04 1.89 1.76 1dg4A20 ILE 472 HG12 0.04 -0.03 -0.10 -0.04 1.49 1.36 1dg4A20 ILE 472 HG13 0.06 -0.01 -0.26 -0.04 1.21 0.96 1dg4A20 ILE 472 HG23 0.04 0.01 0.12 -0.04 0.93 1.05 1dg4A20 ILE 472 HD13 0.03 0.02 -0.25 -0.04 0.88 0.64 1dg4A20 GLU 473 H 0.03 0.54 0.25 -0.55 8.60 8.86 1dg4A20 GLU 473 HA 0.07 0.21 1.01 -0.75 4.29 4.83 1dg4A20 GLU 473 HB2 0.03 0.01 0.00 -0.04 2.09 2.09 1dg4A20 GLU 473 HB3 0.02 -0.02 0.16 -0.04 1.99 2.11 1dg4A20 GLU 473 HG2 0.06 0.01 -0.29 -0.04 2.34 2.08 1dg4A20 GLU 473 HG3 0.06 0.07 -0.03 -0.04 2.34 2.39 1dg4A20 VAL 474 H 0.12 0.27 0.04 -0.55 8.24 8.13 1dg4A20 VAL 474 HA -0.05 0.24 1.15 -0.75 4.13 4.71 1dg4A20 VAL 474 HB 0.22 0.01 0.18 -0.04 2.12 2.49 1dg4A20 VAL 474 HG13 -0.30 0.00 -0.14 -0.04 0.97 0.49 1dg4A20 VAL 474 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.87 1dg4A20 THR 475 H -0.11 0.27 0.10 -0.55 8.28 7.99 1dg4A20 THR 475 HA 0.11 0.07 0.59 -0.75 4.39 4.41 1dg4A20 THR 475 HB -0.07 0.02 0.04 -0.04 4.32 4.26 1dg4A20 THR 475 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.97 1dg4A20 PHE 476 H 0.35 0.19 -0.06 -0.55 8.34 8.26 1dg4A20 PHE 476 HA 0.04 0.24 0.83 -0.75 4.62 4.98 1dg4A20 PHE 476 HB2 0.11 0.18 0.27 -0.04 3.15 3.67 1dg4A20 PHE 476 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.08 1dg4A20 PHE 476 HD2 0.02 0.08 0.02 -0.04 7.28 7.36 1dg4A20 PHE 476 HE2 -0.14 -0.01 -0.03 -0.04 7.38 7.16 1dg4A20 PHE 476 HZ -0.23 -0.07 -0.08 -0.04 7.32 6.90 1dg4A20 ASP 477 H 0.09 0.72 0.13 -0.55 8.40 8.79 1dg4A20 ASP 477 HA 0.13 -0.02 0.85 -0.75 4.63 4.84 1dg4A20 ASP 477 HB2 0.05 0.13 -0.03 -0.04 2.71 2.82 1dg4A20 ASP 477 HB3 0.05 -0.13 -0.08 -0.04 2.70 2.51 1dg4A20 ILE 478 H 0.09 0.25 0.31 -0.55 8.25 8.35 1dg4A20 ILE 478 HA 0.07 0.19 0.77 -0.75 4.18 4.45 1dg4A20 ILE 478 HB 0.06 -0.03 0.06 -0.04 1.89 1.94 1dg4A20 ILE 478 HG12 0.03 0.03 -0.14 -0.04 1.49 1.38 1dg4A20 ILE 478 HG13 0.04 0.13 -0.29 -0.04 1.21 1.04 1dg4A20 ILE 478 HG23 0.05 0.02 0.08 -0.04 0.93 1.04 1dg4A20 ILE 478 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1dg4A20 ASP 479 H 0.06 0.67 0.36 -0.55 8.40 8.94 1dg4A20 ASP 479 HA 0.05 0.16 0.55 -0.75 4.63 4.64 1dg4A20 ASP 479 HB2 0.03 -0.19 0.10 -0.04 2.71 2.62 1dg4A20 ASP 479 HB3 0.05 -0.06 0.18 -0.04 2.70 2.83 1dg4A20 ALA 480 H 0.03 0.16 0.18 -0.55 8.40 8.23 1dg4A20 ALA 480 HA 0.02 0.16 0.37 -0.75 4.34 4.13 1dg4A20 ALA 480 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 1dg4A20 ASP 481 H 0.02 -0.03 -0.26 -0.55 8.40 7.58 1dg4A20 ASP 481 HA 0.01 0.15 0.31 -0.75 4.63 4.34 1dg4A20 ASP 481 HB2 0.00 -0.13 -0.04 -0.04 2.71 2.50 1dg4A20 ASP 481 HB3 0.00 0.07 0.03 -0.04 2.70 2.76 1dg4A20 GLY 482 H 0.02 0.28 -0.64 -0.55 8.43 7.55 1dg4A20 GLY 482 HA2 0.02 0.07 0.17 -0.51 4.01 3.76 1dg4A20 GLY 482 HA3 0.01 0.17 0.64 -0.51 4.01 4.32 1dg4A20 ILE 483 H 0.01 -0.16 -0.21 -0.55 8.25 7.34 1dg4A20 ILE 483 HA -0.01 0.32 0.66 -0.75 4.18 4.39 1dg4A20 ILE 483 HB -0.02 -0.16 -0.01 -0.04 1.89 1.66 1dg4A20 ILE 483 HG12 -0.02 0.06 -0.19 -0.04 1.49 1.30 1dg4A20 ILE 483 HG13 -0.01 -0.03 -0.20 -0.04 1.21 0.92 1dg4A20 ILE 483 HG23 -0.09 0.00 -0.44 -0.04 0.93 0.36 1dg4A20 ILE 483 HD13 -0.05 -0.00 -0.15 -0.04 0.88 0.64 1dg4A20 LEU 484 H -0.00 0.64 0.25 -0.55 8.37 8.72 1dg4A20 LEU 484 HA 0.05 0.11 0.75 -0.75 4.35 4.51 1dg4A20 LEU 484 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 1dg4A20 LEU 484 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.57 1dg4A20 LEU 484 HG 0.05 0.06 -0.03 -0.04 1.64 1.68 1dg4A20 LEU 484 HD13 0.08 -0.02 -0.18 -0.04 0.93 0.78 1dg4A20 LEU 484 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 1dg4A20 HIS 485 H 0.11 0.33 0.09 -0.55 8.41 8.39 1dg4A20 HIS 485 HA -0.06 0.16 0.86 -0.75 4.63 4.83 1dg4A20 HIS 485 HB2 -0.02 0.01 0.17 -0.04 3.26 3.38 1dg4A20 HIS 485 HB3 -0.04 -0.06 0.04 -0.04 3.20 3.09 1dg4A20 HIS 485 HD2 -0.13 0.04 -0.15 -0.04 6.97 6.69 1dg4A20 HIS 485 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 1dg4A20 VAL 486 H -0.03 0.79 0.31 -0.55 8.24 8.76 1dg4A20 VAL 486 HA -0.15 0.26 0.80 -0.75 4.13 4.28 1dg4A20 VAL 486 HB -0.00 -0.02 0.06 -0.04 2.12 2.12 1dg4A20 VAL 486 HG13 -0.22 0.02 -0.11 -0.04 0.97 0.61 1dg4A20 VAL 486 HG23 0.16 0.00 -0.19 -0.04 0.95 0.88 1dg4A20 SER 487 H -0.28 0.66 0.24 -0.55 8.46 8.54 1dg4A20 SER 487 HA -0.27 0.22 1.03 -0.75 4.49 4.71 1dg4A20 SER 487 HB2 -0.11 0.08 -0.20 -0.04 3.95 3.68 1dg4A20 SER 487 HB3 -0.12 -0.07 -0.32 -0.04 3.93 3.38 1dg4A20 ALA 488 H 0.08 0.63 0.25 -0.55 8.40 8.81 1dg4A20 ALA 488 HA 0.02 0.18 1.05 -0.75 4.34 4.84 1dg4A20 ALA 488 HB3 0.16 -0.01 -0.05 -0.04 1.41 1.47 1dg4A20 LYS 489 H 0.01 0.59 0.16 -0.55 8.42 8.64 1dg4A20 LYS 489 HA 0.01 0.31 1.01 -0.75 4.32 4.89 1dg4A20 LYS 489 HB2 -0.02 -0.05 -0.06 -0.04 1.87 1.70 1dg4A20 LYS 489 HB3 0.00 0.01 0.20 -0.04 1.79 1.96 1dg4A20 LYS 489 HG2 0.00 0.05 -0.37 -0.04 1.46 1.10 1dg4A20 LYS 489 HG3 -0.01 0.03 -0.15 -0.04 1.46 1.29 1dg4A20 LYS 489 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.55 1dg4A20 LYS 489 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1dg4A20 LYS 489 HE2 0.01 -0.12 -0.07 -0.04 2.99 2.76 1dg4A20 LYS 489 HE3 0.00 0.03 -0.20 -0.04 2.99 2.79 1dg4A20 ASP 490 H 0.01 0.63 0.28 -0.55 8.40 8.78 1dg4A20 ASP 490 HA 0.02 0.17 0.89 -0.75 4.63 4.95 1dg4A20 ASP 490 HB2 0.01 -0.15 0.27 -0.04 2.71 2.80 1dg4A20 ASP 490 HB3 0.01 -0.06 0.10 -0.04 2.70 2.71 1dg4A20 LYS 491 H 0.01 0.69 0.40 -0.55 8.42 8.96 1dg4A20 LYS 491 HA 0.00 0.12 0.62 -0.75 4.32 4.31 1dg4A20 LYS 491 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1dg4A20 LYS 491 HB3 0.01 -0.11 0.22 -0.04 1.79 1.86 1dg4A20 LYS 491 HG2 0.00 -0.00 0.14 -0.04 1.46 1.56 1dg4A20 LYS 491 HG3 0.00 -0.04 0.02 -0.04 1.46 1.41 1dg4A20 LYS 491 HD2 0.01 0.05 -0.05 -0.04 1.69 1.65 1dg4A20 LYS 491 HD3 0.01 -0.10 -0.29 -0.04 1.68 1.26 1dg4A20 LYS 491 HE2 0.00 -0.13 0.02 -0.04 2.99 2.84 1dg4A20 LYS 491 HE3 0.00 0.05 0.04 -0.04 2.99 3.05 1dg4A20 ASN 492 H 0.01 -0.07 -0.11 -0.55 8.53 7.81 1dg4A20 ASN 492 HA 0.01 0.28 0.47 -0.75 4.76 4.76 1dg4A20 ASN 492 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 1dg4A20 ASN 492 HB3 0.01 -0.13 0.14 -0.04 2.79 2.76 1dg4A20 ASN 492 HD21 0.00 0.36 0.12 -0.04 7.03 7.47 1dg4A20 ASN 492 HD22 0.00 -0.14 -0.14 -0.04 7.74 7.42 1dg4A20 SER 493 H 0.01 -0.06 -0.09 -0.55 8.46 7.76 1dg4A20 SER 493 HA 0.00 0.23 0.48 -0.75 4.49 4.44 1dg4A20 SER 493 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1dg4A20 SER 493 HB3 0.01 -0.15 0.13 -0.04 3.93 3.88 1dg4A20 GLY 494 H 0.00 0.31 -0.08 -0.55 8.43 8.12 1dg4A20 GLY 494 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 1dg4A20 GLY 494 HA3 -0.00 0.13 0.73 -0.51 4.01 4.36 1dg4A20 LYS 495 H 0.00 -0.09 0.01 -0.55 8.42 7.80 1dg4A20 LYS 495 HA -0.00 0.15 0.50 -0.75 4.32 4.21 1dg4A20 LYS 495 HB2 0.01 0.06 0.01 -0.04 1.87 1.91 1dg4A20 LYS 495 HB3 0.01 -0.08 0.11 -0.04 1.79 1.79 1dg4A20 LYS 495 HG2 0.02 -0.06 -0.17 -0.04 1.46 1.21 1dg4A20 LYS 495 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1dg4A20 LYS 495 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1dg4A20 LYS 495 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1dg4A20 LYS 495 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 1dg4A20 LYS 495 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 1dg4A20 GLU 496 H -0.01 0.19 0.07 -0.55 8.60 8.31 1dg4A20 GLU 496 HA -0.00 0.29 0.81 -0.75 4.29 4.63 1dg4A20 GLU 496 HB2 -0.05 -0.02 -0.06 -0.04 2.09 1.91 1dg4A20 GLU 496 HB3 -0.03 0.04 -0.09 -0.04 1.99 1.87 1dg4A20 GLU 496 HG2 -0.02 0.12 -0.04 -0.04 2.34 2.36 1dg4A20 GLU 496 HG3 -0.03 -0.03 0.17 -0.04 2.34 2.40 1dg4A20 GLN 497 H 0.03 0.34 0.12 -0.55 8.47 8.42 1dg4A20 GLN 497 HA -0.03 0.14 0.80 -0.75 4.36 4.52 1dg4A20 GLN 497 HB2 0.08 -0.01 0.07 -0.04 2.15 2.25 1dg4A20 GLN 497 HB3 0.23 -0.03 0.07 -0.04 2.02 2.24 1dg4A20 GLN 497 HG2 0.22 0.02 -0.05 -0.04 2.40 2.54 1dg4A20 GLN 497 HG3 -0.06 0.07 -0.13 -0.04 2.39 2.22 1dg4A20 GLN 497 HE21 -0.06 0.14 0.12 -0.04 6.97 7.13 1dg4A20 GLN 497 HE22 -0.02 -0.00 0.10 -0.04 7.69 7.73 1dg4A20 LYS 498 H -0.17 0.23 0.24 -0.55 8.42 8.16 1dg4A20 LYS 498 HA -0.32 0.22 0.92 -0.75 4.32 4.38 1dg4A20 LYS 498 HB2 0.17 -0.00 -0.08 -0.04 1.87 1.92 1dg4A20 LYS 498 HB3 -0.07 0.04 -0.28 -0.04 1.79 1.43 1dg4A20 LYS 498 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.35 1dg4A20 LYS 498 HG3 0.12 -0.01 -0.07 -0.04 1.46 1.45 1dg4A20 LYS 498 HD2 -0.05 0.05 0.17 -0.04 1.69 1.82 1dg4A20 LYS 498 HD3 -0.03 -0.04 0.09 -0.04 1.68 1.67 1dg4A20 LYS 498 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1dg4A20 LYS 498 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1dg4A20 ILE 499 H -0.26 0.71 0.35 -0.55 8.25 8.50 1dg4A20 ILE 499 HA -0.22 0.08 0.68 -0.75 4.18 3.96 1dg4A20 ILE 499 HB -0.66 -0.02 -0.24 -0.04 1.89 0.93 1dg4A20 ILE 499 HG12 -0.11 -0.00 0.13 -0.04 1.49 1.46 1dg4A20 ILE 499 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.10 1dg4A20 ILE 499 HG23 -0.10 0.04 -0.13 -0.04 0.93 0.70 1dg4A20 ILE 499 HD13 -0.05 0.01 -0.25 -0.04 0.88 0.55 1dg4A20 THR 500 H -0.17 0.20 0.11 -0.55 8.28 7.88 1dg4A20 THR 500 HA -0.25 0.34 1.00 -0.75 4.39 4.72 1dg4A20 THR 500 HB -0.25 -0.00 -0.09 -0.04 4.32 3.94 1dg4A20 THR 500 HG23 -0.90 -0.02 -0.21 -0.04 1.22 0.04 1dg4A20 ILE 501 H -0.08 0.70 0.25 -0.55 8.25 8.57 1dg4A20 ILE 501 HA -0.04 0.13 0.96 -0.75 4.18 4.48 1dg4A20 ILE 501 HB 0.01 -0.01 -0.01 -0.04 1.89 1.84 1dg4A20 ILE 501 HG12 -0.00 0.02 0.18 -0.04 1.49 1.66 1dg4A20 ILE 501 HG13 0.03 0.06 -0.02 -0.04 1.21 1.24 1dg4A20 ILE 501 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 1dg4A20 ILE 501 HD13 -0.01 -0.07 -0.19 -0.04 0.88 0.57 1dg4A20 LYS 502 H -0.01 0.06 0.15 -0.55 8.42 8.06 1dg4A20 LYS 502 HA -0.02 0.11 0.09 -0.75 4.32 3.74 1dg4A20 LYS 502 HB2 -0.01 -0.09 0.14 -0.04 1.87 1.87 1dg4A20 LYS 502 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.71 1dg4A20 LYS 502 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.39 1dg4A20 LYS 502 HG3 -0.02 0.03 -0.14 -0.04 1.46 1.28 1dg4A20 LYS 502 HD2 -0.04 -0.10 -0.35 -0.04 1.69 1.15 1dg4A20 LYS 502 HD3 -0.03 -0.02 0.08 -0.04 1.68 1.67 1dg4A20 LYS 502 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1dg4A20 LYS 502 HE3 -0.04 -0.02 -0.10 -0.04 2.99 2.78 1dg4A20 ALA 503 H 0.00 -0.03 0.12 -0.55 8.40 7.94 1dg4A20 ALA 503 HA 0.01 -0.06 0.31 -0.75 4.34 3.85 1dg4A20 ALA 503 HB3 0.01 0.11 -0.19 -0.04 1.41 1.30 1dg4A20 SER 504 H 0.00 -0.07 -0.20 -0.55 8.46 7.64 1dg4A20 SER 504 HA 0.00 0.31 0.94 -0.75 4.49 4.99 1dg4A20 SER 504 HB2 -0.00 0.10 -0.11 -0.04 3.95 3.90 1dg4A20 SER 504 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.84 1dg4A20 SER 505 H 0.00 0.29 -0.36 -0.55 8.46 7.85 1dg4A20 SER 505 HA 0.00 0.02 0.31 -0.75 4.49 4.06 1dg4A20 SER 505 HB2 0.00 -0.09 -0.09 -0.04 3.95 3.73 1dg4A20 SER 505 HB3 0.00 0.20 0.03 -0.04 3.93 4.11 1dg4A20 GLY 506 H 0.00 0.09 -0.05 -0.55 8.43 7.93 1dg4A20 GLY 506 HA2 0.00 0.07 0.38 -0.51 4.01 3.95 1dg4A20 GLY 506 HA3 0.00 0.12 0.31 -0.51 4.01 3.94 1dg4A20 LEU 507 H 0.00 -0.03 -0.04 -0.55 8.37 7.75 1dg4A20 LEU 507 HA 0.00 0.23 0.24 -0.75 4.35 4.07 1dg4A20 LEU 507 HB2 0.00 -0.19 0.14 -0.04 1.64 1.55 1dg4A20 LEU 507 HB3 0.01 0.09 0.10 -0.04 1.64 1.80 1dg4A20 LEU 507 HG -0.00 -0.03 0.04 -0.04 1.64 1.60 1dg4A20 LEU 507 HD13 -0.00 0.04 -0.03 -0.04 0.93 0.90 1dg4A20 LEU 507 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71