============================================================================= 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 3.014 -3.136 11.103 -99.200 -91.000 PHE 30 1.000 -2.292 3.144 4.182 -99.200 -91.000 HIS 43 0.900 -0.147 5.923 -8.113 -99.200 -91.000 PHE 61 1.000 -2.266 -2.994 -5.106 -99.200 -91.000 PHE 80 1.000 0.951 -0.862 3.008 -99.200 -91.000 HIS 89 0.900 5.124 -11.051 -0.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg4A3 LEU 397 H 0.01 -0.06 -0.03 -0.55 8.37 7.74 1dg4A3 LEU 397 HA 0.01 -0.11 0.13 -0.75 4.35 3.62 1dg4A3 LEU 397 HB2 0.01 0.02 -0.14 -0.04 1.64 1.49 1dg4A3 LEU 397 HB3 0.01 0.05 -0.06 -0.04 1.64 1.59 1dg4A3 LEU 397 HG 0.00 -0.04 -0.01 -0.04 1.64 1.56 1dg4A3 LEU 397 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.83 1dg4A3 LEU 397 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 1dg4A3 SER 398 H 0.01 0.12 0.09 -0.55 8.46 8.13 1dg4A3 SER 398 HA 0.01 -0.04 0.56 -0.75 4.49 4.27 1dg4A3 SER 398 HB2 0.00 0.09 0.22 -0.04 3.95 4.22 1dg4A3 SER 398 HB3 0.00 0.11 0.02 -0.04 3.93 4.02 1dg4A3 LEU 399 H 0.03 0.07 0.24 -0.55 8.37 8.16 1dg4A3 LEU 399 HA 0.03 0.22 0.79 -0.75 4.35 4.64 1dg4A3 LEU 399 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 1dg4A3 LEU 399 HB3 0.07 -0.08 0.14 -0.04 1.64 1.72 1dg4A3 LEU 399 HG 0.06 0.21 0.04 -0.04 1.64 1.91 1dg4A3 LEU 399 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1dg4A3 LEU 399 HD23 0.15 -0.05 -0.23 -0.04 0.89 0.71 1dg4A3 GLY 400 H 0.04 0.70 0.27 -0.55 8.43 8.90 1dg4A3 GLY 400 HA2 0.06 0.02 0.43 -0.51 4.01 4.00 1dg4A3 GLY 400 HA3 -0.01 -0.04 -0.09 -0.51 4.01 3.36 1dg4A3 ILE 401 H -0.04 0.29 0.25 -0.55 8.25 8.20 1dg4A3 ILE 401 HA 0.05 0.29 1.00 -0.75 4.18 4.77 1dg4A3 ILE 401 HB 0.10 0.06 0.01 -0.04 1.89 2.02 1dg4A3 ILE 401 HG12 -0.14 -0.00 -0.02 -0.04 1.49 1.28 1dg4A3 ILE 401 HG13 -0.15 -0.02 -0.55 -0.04 1.21 0.45 1dg4A3 ILE 401 HG23 0.31 0.00 -0.15 -0.04 0.93 1.06 1dg4A3 ILE 401 HD13 0.30 -0.01 -0.15 -0.04 0.88 0.98 1dg4A3 GLU 402 H 0.00 0.34 0.18 -0.55 8.60 8.58 1dg4A3 GLU 402 HA -0.04 0.13 0.40 -0.75 4.29 4.02 1dg4A3 GLU 402 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.04 1dg4A3 GLU 402 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 1dg4A3 GLU 402 HG2 0.02 0.09 0.22 -0.04 2.34 2.62 1dg4A3 GLU 402 HG3 -0.10 -0.03 0.29 -0.04 2.34 2.46 1dg4A3 THR 403 H -0.15 0.59 0.33 -0.55 8.28 8.49 1dg4A3 THR 403 HA -0.11 0.19 0.54 -0.75 4.39 4.26 1dg4A3 THR 403 HB -0.23 -0.06 0.19 -0.04 4.32 4.19 1dg4A3 THR 403 HG23 -1.06 0.01 0.00 -0.04 1.22 0.13 1dg4A3 MET 404 H 0.02 0.20 0.22 -0.55 8.47 8.37 1dg4A3 MET 404 HA 0.00 -0.06 0.35 -0.75 4.52 4.06 1dg4A3 MET 404 HB2 0.03 0.02 0.17 -0.04 2.15 2.33 1dg4A3 MET 404 HB3 0.02 0.05 0.01 -0.04 2.03 2.07 1dg4A3 MET 404 HG2 0.03 -0.04 -0.03 -0.04 2.63 2.56 1dg4A3 MET 404 HG3 0.07 0.05 -0.01 -0.04 2.56 2.63 1dg4A3 MET 404 HE3 0.04 -0.03 -0.22 -0.04 2.10 1.86 1dg4A3 GLY 405 H -0.01 0.09 0.18 -0.55 8.43 8.14 1dg4A3 GLY 405 HA2 -0.01 0.00 0.33 -0.51 4.01 3.83 1dg4A3 GLY 405 HA3 -0.01 0.21 0.80 -0.51 4.01 4.50 1dg4A3 GLY 406 H -0.02 0.56 0.01 -0.55 8.43 8.43 1dg4A3 GLY 406 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 1dg4A3 GLY 406 HA3 -0.00 0.10 0.69 -0.51 4.01 4.29 1dg4A3 VAL 407 H -0.04 0.41 -0.03 -0.55 8.24 8.03 1dg4A3 VAL 407 HA -0.02 -0.02 0.96 -0.75 4.13 4.29 1dg4A3 VAL 407 HB -0.02 0.03 -0.33 -0.04 2.12 1.76 1dg4A3 VAL 407 HG13 -0.05 0.02 -0.20 -0.04 0.97 0.70 1dg4A3 VAL 407 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.64 1dg4A3 MET 408 H -0.03 0.58 0.14 -0.55 8.47 8.62 1dg4A3 MET 408 HA -0.05 0.20 0.26 -0.75 4.52 4.17 1dg4A3 MET 408 HB2 -0.01 -0.06 -0.26 -0.04 2.15 1.78 1dg4A3 MET 408 HB3 -0.02 -0.01 -0.04 -0.04 2.03 1.92 1dg4A3 MET 408 HG2 -0.01 0.07 -0.55 -0.04 2.63 2.10 1dg4A3 MET 408 HG3 -0.00 -0.05 -0.37 -0.04 2.56 2.10 1dg4A3 MET 408 HE3 -0.01 -0.03 -0.32 -0.04 2.10 1.70 1dg4A3 THR 409 H -0.14 0.60 0.35 -0.55 8.28 8.55 1dg4A3 THR 409 HA -0.10 0.16 0.83 -0.75 4.39 4.53 1dg4A3 THR 409 HB -0.39 -0.06 0.20 -0.04 4.32 4.03 1dg4A3 THR 409 HG23 -0.16 0.00 -0.17 -0.04 1.22 0.85 1dg4A3 THR 410 H -0.06 0.22 -0.04 -0.55 8.28 7.86 1dg4A3 THR 410 HA -0.03 0.30 0.74 -0.75 4.39 4.65 1dg4A3 THR 410 HB -0.04 -0.04 0.10 -0.04 4.32 4.30 1dg4A3 THR 410 HG23 -0.02 0.03 -0.17 -0.04 1.22 1.02 1dg4A3 LEU 411 H -0.10 0.34 0.15 -0.55 8.37 8.22 1dg4A3 LEU 411 HA -0.13 0.08 0.54 -0.75 4.35 4.09 1dg4A3 LEU 411 HB2 -0.30 -0.02 0.06 -0.04 1.64 1.34 1dg4A3 LEU 411 HB3 -0.39 -0.05 0.12 -0.04 1.64 1.28 1dg4A3 LEU 411 HG -0.47 -0.02 -0.08 -0.04 1.64 1.03 1dg4A3 LEU 411 HD13 -0.20 -0.00 -0.24 -0.04 0.93 0.44 1dg4A3 LEU 411 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1dg4A3 ILE 412 H 0.04 0.12 0.05 -0.55 8.25 7.90 1dg4A3 ILE 412 HA -0.09 0.15 0.79 -0.75 4.18 4.28 1dg4A3 ILE 412 HB 0.23 -0.04 0.01 -0.04 1.89 2.05 1dg4A3 ILE 412 HG12 0.11 -0.04 -0.08 -0.04 1.49 1.44 1dg4A3 ILE 412 HG13 0.05 -0.01 0.05 -0.04 1.21 1.26 1dg4A3 ILE 412 HG23 0.11 0.03 -0.10 -0.04 0.93 0.92 1dg4A3 ILE 412 HD13 0.18 0.01 -0.10 -0.04 0.88 0.93 1dg4A3 ALA 413 H -0.04 0.14 0.07 -0.55 8.40 8.03 1dg4A3 ALA 413 HA -0.01 0.14 0.62 -0.75 4.34 4.33 1dg4A3 ALA 413 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 1dg4A3 LYS 414 H 0.01 0.13 0.09 -0.55 8.42 8.09 1dg4A3 LYS 414 HA 0.02 0.00 0.53 -0.75 4.32 4.11 1dg4A3 LYS 414 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 1dg4A3 LYS 414 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 1dg4A3 LYS 414 HG2 0.01 -0.01 0.01 -0.04 1.46 1.44 1dg4A3 LYS 414 HG3 0.01 -0.11 -0.02 -0.04 1.46 1.30 1dg4A3 LYS 414 HD2 0.01 0.08 -0.30 -0.04 1.69 1.44 1dg4A3 LYS 414 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 1dg4A3 LYS 414 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 1dg4A3 LYS 414 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1dg4A3 ASN 415 H 0.03 0.12 0.14 -0.55 8.53 8.27 1dg4A3 ASN 415 HA 0.03 0.04 0.27 -0.75 4.76 4.35 1dg4A3 ASN 415 HB2 0.02 -0.04 -0.13 -0.04 2.88 2.68 1dg4A3 ASN 415 HB3 0.02 0.22 0.36 -0.04 2.79 3.35 1dg4A3 ASN 415 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1dg4A3 ASN 415 HD22 0.01 0.02 0.02 -0.04 7.74 7.76 1dg4A3 THR 416 H 0.04 0.23 -0.11 -0.55 8.28 7.89 1dg4A3 THR 416 HA 0.04 0.13 0.54 -0.75 4.39 4.34 1dg4A3 THR 416 HB 0.08 -0.01 0.08 -0.04 4.32 4.43 1dg4A3 THR 416 HG23 0.10 0.03 -0.02 -0.04 1.22 1.29 1dg4A3 THR 417 H 0.03 0.62 -0.43 -0.55 8.28 7.95 1dg4A3 THR 417 HA 0.03 -0.02 0.27 -0.75 4.39 3.92 1dg4A3 THR 417 HB 0.05 0.05 -0.23 -0.04 4.32 4.15 1dg4A3 THR 417 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1dg4A3 ILE 418 H 0.03 -0.05 -0.14 -0.55 8.25 7.54 1dg4A3 ILE 418 HA 0.04 0.07 -0.05 -0.75 4.18 3.49 1dg4A3 ILE 418 HB 0.03 0.04 -0.12 -0.04 1.89 1.80 1dg4A3 ILE 418 HG12 0.02 -0.08 -0.03 -0.04 1.49 1.37 1dg4A3 ILE 418 HG13 0.02 0.02 -0.26 -0.04 1.21 0.96 1dg4A3 ILE 418 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 1dg4A3 ILE 418 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 1dg4A3 PRO 419 HA 0.03 0.08 0.29 -0.51 4.44 4.33 1dg4A3 PRO 419 HB2 0.01 0.05 0.04 -0.04 2.28 2.33 1dg4A3 PRO 419 HB3 0.01 -0.20 0.10 -0.04 2.02 1.90 1dg4A3 PRO 419 HG2 -0.00 0.04 0.07 -0.04 2.03 2.11 1dg4A3 PRO 419 HG3 0.00 -0.11 0.10 -0.04 2.03 1.99 1dg4A3 PRO 419 HD2 0.01 0.13 0.44 -0.04 3.68 4.22 1dg4A3 PRO 419 HD3 0.01 0.04 -0.03 -0.04 3.65 3.62 1dg4A3 THR 420 H 0.05 0.47 0.31 -0.55 8.28 8.56 1dg4A3 THR 420 HA -0.01 0.03 0.41 -0.75 4.39 4.07 1dg4A3 THR 420 HB 0.03 0.38 -0.09 -0.04 4.32 4.60 1dg4A3 THR 420 HG23 0.18 -0.04 -0.18 -0.04 1.22 1.14 1dg4A3 LYS 421 H -0.09 0.23 0.20 -0.55 8.42 8.21 1dg4A3 LYS 421 HA 0.07 0.17 1.08 -0.75 4.32 4.89 1dg4A3 LYS 421 HB2 -0.00 -0.00 -0.04 -0.04 1.87 1.79 1dg4A3 LYS 421 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 1dg4A3 LYS 421 HG2 -0.01 -0.05 -0.37 -0.04 1.46 0.99 1dg4A3 LYS 421 HG3 0.05 -0.01 -0.17 -0.04 1.46 1.29 1dg4A3 LYS 421 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1dg4A3 LYS 421 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 1dg4A3 LYS 421 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 1dg4A3 LYS 421 HE3 0.02 -0.05 -0.18 -0.04 2.99 2.74 1dg4A3 HIS 422 H 0.21 0.63 0.20 -0.55 8.41 8.90 1dg4A3 HIS 422 HA 0.03 0.14 0.63 -0.75 4.63 4.68 1dg4A3 HIS 422 HB2 0.08 0.01 0.12 -0.04 3.26 3.43 1dg4A3 HIS 422 HB3 0.00 0.01 -0.03 -0.04 3.20 3.14 1dg4A3 HIS 422 HD2 0.06 -0.03 -0.32 -0.04 6.97 6.63 1dg4A3 HIS 422 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 1dg4A3 SER 423 H 0.03 0.21 0.05 -0.55 8.46 8.20 1dg4A3 SER 423 HA 0.07 0.11 0.91 -0.75 4.49 4.83 1dg4A3 SER 423 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.86 1dg4A3 SER 423 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 1dg4A3 GLN 424 H -0.05 0.46 0.14 -0.55 8.47 8.47 1dg4A3 GLN 424 HA -0.16 0.10 0.61 -0.75 4.36 4.16 1dg4A3 GLN 424 HB2 -0.13 0.02 -0.44 -0.04 2.15 1.57 1dg4A3 GLN 424 HB3 -0.55 -0.03 -0.12 -0.04 2.02 1.27 1dg4A3 GLN 424 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.23 1dg4A3 GLN 424 HG3 -0.16 -0.06 0.11 -0.04 2.39 2.25 1dg4A3 GLN 424 HE21 -0.03 0.29 0.29 -0.04 6.97 7.48 1dg4A3 GLN 424 HE22 0.02 -0.04 0.05 -0.04 7.69 7.68 1dg4A3 VAL 425 H -0.27 0.26 0.15 -0.55 8.24 7.83 1dg4A3 VAL 425 HA -0.40 0.12 1.00 -0.75 4.13 4.10 1dg4A3 VAL 425 HB -0.10 0.07 0.13 -0.04 2.12 2.18 1dg4A3 VAL 425 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1dg4A3 VAL 425 HG23 -0.08 -0.01 -0.13 -0.04 0.95 0.68 1dg4A3 PHE 426 H -0.19 0.14 0.09 -0.55 8.34 7.83 1dg4A3 PHE 426 HA -0.00 0.14 0.35 -0.75 4.62 4.35 1dg4A3 PHE 426 HB2 -0.01 -0.17 0.29 -0.04 3.15 3.22 1dg4A3 PHE 426 HB3 -0.02 0.19 0.14 -0.04 3.06 3.33 1dg4A3 PHE 426 HD2 -0.01 0.03 -0.26 -0.04 7.28 7.00 1dg4A3 PHE 426 HE2 0.01 0.03 -0.12 -0.04 7.38 7.25 1dg4A3 PHE 426 HZ -1.12 0.03 -0.09 -0.04 7.32 6.10 1dg4A3 SER 427 H 0.09 0.15 0.08 -0.55 8.46 8.25 1dg4A3 SER 427 HA 0.11 0.28 0.96 -0.75 4.49 5.08 1dg4A3 SER 427 HB2 0.03 -0.07 0.15 -0.04 3.95 4.03 1dg4A3 SER 427 HB3 0.23 0.08 -0.12 -0.04 3.93 4.08 1dg4A3 THR 428 H 0.05 0.08 -0.14 -0.55 8.28 7.72 1dg4A3 THR 428 HA 0.00 0.29 0.72 -0.75 4.39 4.65 1dg4A3 THR 428 HB 0.00 0.13 0.09 -0.04 4.32 4.51 1dg4A3 THR 428 HG23 0.00 0.01 -0.14 -0.04 1.22 1.06 1dg4A3 ALA 429 H 0.01 0.14 -0.14 -0.55 8.40 7.86 1dg4A3 ALA 429 HA 0.01 0.12 0.39 -0.75 4.34 4.11 1dg4A3 ALA 429 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 1dg4A3 GLU 430 H -0.00 0.07 -0.02 -0.55 8.60 8.10 1dg4A3 GLU 430 HA -0.00 0.17 0.83 -0.75 4.29 4.54 1dg4A3 GLU 430 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 1dg4A3 GLU 430 HB3 -0.01 0.01 0.14 -0.04 1.99 2.10 1dg4A3 GLU 430 HG2 -0.00 -0.23 -0.08 -0.04 2.34 1.99 1dg4A3 GLU 430 HG3 -0.00 0.08 0.04 -0.04 2.34 2.43 1dg4A3 ASP 431 H 0.00 0.18 0.15 -0.55 8.40 8.18 1dg4A3 ASP 431 HA 0.00 0.16 0.13 -0.75 4.63 4.17 1dg4A3 ASP 431 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 1dg4A3 ASP 431 HB3 0.00 -0.06 0.07 -0.04 2.70 2.66 1dg4A3 ASN 432 H -0.00 -0.02 -0.15 -0.55 8.53 7.80 1dg4A3 ASN 432 HA -0.00 0.11 0.35 -0.75 4.76 4.46 1dg4A3 ASN 432 HB2 -0.00 0.02 0.06 -0.04 2.88 2.92 1dg4A3 ASN 432 HB3 -0.00 -0.08 0.03 -0.04 2.79 2.69 1dg4A3 ASN 432 HD21 -0.00 -0.05 -0.21 -0.04 7.03 6.73 1dg4A3 ASN 432 HD22 -0.00 -0.00 -0.15 -0.04 7.74 7.55 1dg4A3 GLN 433 H -0.00 -0.01 -0.46 -0.55 8.47 7.46 1dg4A3 GLN 433 HA -0.01 -0.01 0.32 -0.75 4.36 3.91 1dg4A3 GLN 433 HB2 -0.01 -0.08 0.05 -0.04 2.15 2.08 1dg4A3 GLN 433 HB3 -0.01 0.16 0.18 -0.04 2.02 2.31 1dg4A3 GLN 433 HG2 -0.02 -0.02 -0.23 -0.04 2.40 2.09 1dg4A3 GLN 433 HG3 -0.01 -0.00 -0.10 -0.04 2.39 2.23 1dg4A3 GLN 433 HE21 -0.03 0.09 -0.03 -0.04 6.97 6.97 1dg4A3 GLN 433 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.55 1dg4A3 SER 434 H -0.01 0.14 0.25 -0.55 8.46 8.30 1dg4A3 SER 434 HA -0.01 0.22 0.54 -0.75 4.49 4.50 1dg4A3 SER 434 HB2 -0.00 -0.12 0.30 -0.04 3.95 4.08 1dg4A3 SER 434 HB3 -0.00 0.07 0.24 -0.04 3.93 4.20 1dg4A3 ALA 435 H -0.01 0.80 -0.01 -0.55 8.40 8.64 1dg4A3 ALA 435 HA -0.02 0.17 0.82 -0.75 4.34 4.55 1dg4A3 ALA 435 HB3 -0.03 -0.02 -0.23 -0.04 1.41 1.09 1dg4A3 VAL 436 H -0.06 0.30 0.26 -0.55 8.24 8.19 1dg4A3 VAL 436 HA -0.06 0.38 0.54 -0.75 4.13 4.23 1dg4A3 VAL 436 HB -0.07 -0.01 0.11 -0.04 2.12 2.11 1dg4A3 VAL 436 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 1dg4A3 VAL 436 HG23 -0.18 -0.01 -0.04 -0.04 0.95 0.68 1dg4A3 THR 437 H -0.12 0.27 0.06 -0.55 8.28 7.94 1dg4A3 THR 437 HA -0.24 0.18 0.93 -0.75 4.39 4.50 1dg4A3 THR 437 HB -0.15 0.03 0.01 -0.04 4.32 4.17 1dg4A3 THR 437 HG23 -0.06 -0.01 -0.25 -0.04 1.22 0.85 1dg4A3 ILE 438 H -0.42 0.70 0.27 -0.55 8.25 8.25 1dg4A3 ILE 438 HA -0.14 0.13 0.80 -0.75 4.18 4.23 1dg4A3 ILE 438 HB -0.23 0.08 0.06 -0.04 1.89 1.76 1dg4A3 ILE 438 HG12 0.26 0.03 -0.13 -0.04 1.49 1.60 1dg4A3 ILE 438 HG13 0.09 0.04 -0.14 -0.04 1.21 1.16 1dg4A3 ILE 438 HG23 0.22 -0.01 -0.30 -0.04 0.93 0.79 1dg4A3 ILE 438 HD13 -0.25 -0.04 -0.21 -0.04 0.88 0.34 1dg4A3 HIS 439 H -0.18 0.19 0.21 -0.55 8.41 8.09 1dg4A3 HIS 439 HA 0.05 0.19 0.87 -0.75 4.63 4.98 1dg4A3 HIS 439 HB2 0.01 -0.08 0.13 -0.04 3.26 3.29 1dg4A3 HIS 439 HB3 0.02 0.13 0.12 -0.04 3.20 3.43 1dg4A3 HIS 439 HD2 -0.00 0.13 -0.17 -0.04 6.97 6.88 1dg4A3 HIS 439 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1dg4A3 VAL 440 H 0.14 0.31 -0.09 -0.55 8.24 8.04 1dg4A3 VAL 440 HA 0.10 0.03 0.64 -0.75 4.13 4.14 1dg4A3 VAL 440 HB 0.06 -0.07 -0.03 -0.04 2.12 2.04 1dg4A3 VAL 440 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 1dg4A3 VAL 440 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.80 1dg4A3 LEU 441 H 0.06 0.55 0.32 -0.55 8.37 8.75 1dg4A3 LEU 441 HA 0.03 0.27 0.85 -0.75 4.35 4.75 1dg4A3 LEU 441 HB2 0.02 -0.01 -0.14 -0.04 1.64 1.47 1dg4A3 LEU 441 HB3 0.02 -0.06 -0.34 -0.04 1.64 1.22 1dg4A3 LEU 441 HG 0.07 -0.06 -0.83 -0.04 1.64 0.78 1dg4A3 LEU 441 HD13 0.04 -0.05 -0.16 -0.04 0.93 0.72 1dg4A3 LEU 441 HD23 0.04 0.02 -0.22 -0.04 0.89 0.69 1dg4A3 GLN 442 H 0.02 0.71 0.24 -0.55 8.47 8.89 1dg4A3 GLN 442 HA 0.02 0.19 0.43 -0.75 4.36 4.24 1dg4A3 GLN 442 HB2 0.01 -0.03 -0.32 -0.04 2.15 1.77 1dg4A3 GLN 442 HB3 0.02 0.04 -0.18 -0.04 2.02 1.86 1dg4A3 GLN 442 HG2 0.01 0.09 0.02 -0.04 2.40 2.48 1dg4A3 GLN 442 HG3 0.01 -0.11 -0.22 -0.04 2.39 2.03 1dg4A3 GLN 442 HE21 0.00 -0.02 -0.10 -0.04 6.97 6.81 1dg4A3 GLN 442 HE22 0.00 0.16 -0.11 -0.04 7.69 7.70 1dg4A3 GLY 443 H 0.01 0.56 0.16 -0.55 8.43 8.62 1dg4A3 GLY 443 HA2 0.00 0.07 0.41 -0.51 4.01 3.97 1dg4A3 GLY 443 HA3 0.00 0.00 0.36 -0.51 4.01 3.86 1dg4A3 GLU 444 H -0.00 0.17 0.06 -0.55 8.60 8.27 1dg4A3 GLU 444 HA -0.01 0.15 0.68 -0.75 4.29 4.36 1dg4A3 GLU 444 HB2 -0.00 0.03 0.18 -0.04 2.09 2.26 1dg4A3 GLU 444 HB3 -0.00 0.08 -0.16 -0.04 1.99 1.86 1dg4A3 GLU 444 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.29 1dg4A3 GLU 444 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 1dg4A3 ARG 445 H -0.01 0.14 -0.03 -0.55 8.46 8.02 1dg4A3 ARG 445 HA -0.00 0.30 0.86 -0.75 4.34 4.74 1dg4A3 ARG 445 HB2 -0.00 0.02 -0.11 -0.04 1.90 1.77 1dg4A3 ARG 445 HB3 -0.00 0.01 0.11 -0.04 1.80 1.88 1dg4A3 ARG 445 HG2 -0.00 0.05 -0.01 -0.04 1.67 1.67 1dg4A3 ARG 445 HG3 -0.00 -0.05 -0.32 -0.04 1.67 1.26 1dg4A3 ARG 445 HD2 -0.00 0.20 -0.10 -0.04 3.22 3.29 1dg4A3 ARG 445 HD3 -0.00 0.04 0.00 -0.04 3.22 3.22 1dg4A3 LYS 446 H -0.01 0.05 -0.18 -0.55 8.42 7.72 1dg4A3 LYS 446 HA -0.02 0.10 0.32 -0.75 4.32 3.97 1dg4A3 LYS 446 HB2 -0.01 0.16 0.05 -0.04 1.87 2.03 1dg4A3 LYS 446 HB3 -0.01 0.01 0.01 -0.04 1.79 1.75 1dg4A3 LYS 446 HG2 -0.01 -0.06 -0.28 -0.04 1.46 1.08 1dg4A3 LYS 446 HG3 -0.01 0.04 -0.14 -0.04 1.46 1.32 1dg4A3 LYS 446 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 1dg4A3 LYS 446 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.62 1dg4A3 LYS 446 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1dg4A3 LYS 446 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 1dg4A3 ARG 447 H -0.01 0.59 0.42 -0.55 8.46 8.91 1dg4A3 ARG 447 HA -0.01 0.07 0.45 -0.75 4.34 4.10 1dg4A3 ARG 447 HB2 -0.00 0.07 0.14 -0.04 1.90 2.06 1dg4A3 ARG 447 HB3 -0.00 -0.08 0.07 -0.04 1.80 1.75 1dg4A3 ARG 447 HG2 -0.01 0.06 0.06 -0.04 1.67 1.74 1dg4A3 ARG 447 HG3 -0.01 -0.02 0.11 -0.04 1.67 1.70 1dg4A3 ARG 447 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 1dg4A3 ARG 447 HD3 -0.00 0.03 0.07 -0.04 3.22 3.27 1dg4A3 ALA 448 H -0.00 0.50 0.29 -0.55 8.40 8.64 1dg4A3 ALA 448 HA 0.00 0.08 0.14 -0.75 4.34 3.81 1dg4A3 ALA 448 HB3 0.01 0.03 -0.20 -0.04 1.41 1.21 1dg4A3 ALA 449 H 0.00 0.09 -0.22 -0.55 8.40 7.73 1dg4A3 ALA 449 HA 0.01 0.14 0.26 -0.75 4.34 4.00 1dg4A3 ALA 449 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 1dg4A3 ASP 450 H 0.00 0.19 -0.68 -0.55 8.40 7.36 1dg4A3 ASP 450 HA -0.00 0.22 0.81 -0.75 4.63 4.90 1dg4A3 ASP 450 HB2 -0.00 0.05 -0.07 -0.04 2.71 2.65 1dg4A3 ASP 450 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.75 1dg4A3 ASN 451 H 0.01 0.46 -0.35 -0.55 8.53 8.10 1dg4A3 ASN 451 HA 0.00 0.08 0.32 -0.75 4.76 4.42 1dg4A3 ASN 451 HB2 0.00 0.05 -0.11 -0.04 2.88 2.79 1dg4A3 ASN 451 HB3 0.01 0.06 -0.18 -0.04 2.79 2.64 1dg4A3 ASN 451 HD21 -0.00 0.08 -0.30 -0.04 7.03 6.77 1dg4A3 ASN 451 HD22 -0.00 -0.22 -0.32 -0.04 7.74 7.16 1dg4A3 LYS 452 H 0.01 0.28 0.17 -0.55 8.42 8.32 1dg4A3 LYS 452 HA 0.00 0.07 0.32 -0.75 4.32 3.96 1dg4A3 LYS 452 HB2 0.00 -0.04 0.15 -0.04 1.87 1.94 1dg4A3 LYS 452 HB3 0.00 0.13 0.28 -0.04 1.79 2.17 1dg4A3 LYS 452 HG2 0.00 0.16 -0.23 -0.04 1.46 1.36 1dg4A3 LYS 452 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1dg4A3 LYS 452 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1dg4A3 LYS 452 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1dg4A3 LYS 452 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 1dg4A3 LYS 452 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1dg4A3 SER 453 H 0.00 0.17 0.31 -0.55 8.46 8.39 1dg4A3 SER 453 HA 0.02 0.28 0.99 -0.75 4.49 5.03 1dg4A3 SER 453 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.98 1dg4A3 SER 453 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 1dg4A3 LEU 454 H 0.02 0.36 0.25 -0.55 8.37 8.45 1dg4A3 LEU 454 HA 0.00 0.10 0.47 -0.75 4.35 4.17 1dg4A3 LEU 454 HB2 -0.00 -0.02 0.18 -0.04 1.64 1.76 1dg4A3 LEU 454 HB3 0.00 0.10 -0.07 -0.04 1.64 1.63 1dg4A3 LEU 454 HG 0.00 0.03 -0.11 -0.04 1.64 1.52 1dg4A3 LEU 454 HD13 0.01 0.03 -0.34 -0.04 0.93 0.59 1dg4A3 LEU 454 HD23 0.01 0.00 -0.24 -0.04 0.89 0.62 1dg4A3 GLY 455 H 0.02 0.23 0.21 -0.55 8.43 8.34 1dg4A3 GLY 455 HA2 0.03 0.11 0.65 -0.51 4.01 4.28 1dg4A3 GLY 455 HA3 0.03 0.06 0.21 -0.51 4.01 3.80 1dg4A3 GLN 456 H 0.08 0.35 0.24 -0.55 8.47 8.59 1dg4A3 GLN 456 HA 0.20 0.04 0.59 -0.75 4.36 4.44 1dg4A3 GLN 456 HB2 0.20 0.05 0.11 -0.04 2.15 2.47 1dg4A3 GLN 456 HB3 0.10 0.07 0.19 -0.04 2.02 2.33 1dg4A3 GLN 456 HG2 0.02 -0.10 -0.23 -0.04 2.40 2.05 1dg4A3 GLN 456 HG3 0.06 0.02 -0.02 -0.04 2.39 2.41 1dg4A3 GLN 456 HE21 -0.10 -0.00 -0.10 -0.04 6.97 6.73 1dg4A3 GLN 456 HE22 -0.14 0.01 -0.05 -0.04 7.69 7.46 1dg4A3 PHE 457 H 0.17 0.73 0.37 -0.55 8.34 9.06 1dg4A3 PHE 457 HA 0.03 0.08 0.46 -0.75 4.62 4.44 1dg4A3 PHE 457 HB2 0.00 0.09 0.17 -0.04 3.15 3.37 1dg4A3 PHE 457 HB3 0.00 -0.02 -0.36 -0.04 3.06 2.65 1dg4A3 PHE 457 HD2 -0.00 0.04 -0.16 -0.04 7.28 7.12 1dg4A3 PHE 457 HE2 -0.02 -0.04 -0.18 -0.04 7.38 7.10 1dg4A3 PHE 457 HZ -0.01 -0.08 -0.25 -0.04 7.32 6.94 1dg4A3 ASN 458 H 0.04 0.26 0.24 -0.55 8.53 8.52 1dg4A3 ASN 458 HA -0.54 0.16 0.97 -0.75 4.76 4.60 1dg4A3 ASN 458 HB2 -0.11 0.13 0.20 -0.04 2.88 3.06 1dg4A3 ASN 458 HB3 -0.09 -0.04 -0.05 -0.04 2.79 2.57 1dg4A3 ASN 458 HD21 -0.03 -0.01 -0.11 -0.04 7.03 6.84 1dg4A3 ASN 458 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.66 1dg4A3 LEU 459 H -0.15 0.40 0.24 -0.55 8.37 8.31 1dg4A3 LEU 459 HA 0.02 0.12 0.31 -0.75 4.35 4.04 1dg4A3 LEU 459 HB2 0.11 0.10 0.21 -0.04 1.64 2.02 1dg4A3 LEU 459 HB3 0.02 -0.10 0.15 -0.04 1.64 1.67 1dg4A3 LEU 459 HG 0.02 -0.06 -0.20 -0.04 1.64 1.36 1dg4A3 LEU 459 HD13 0.04 0.04 -0.08 -0.04 0.93 0.89 1dg4A3 LEU 459 HD23 0.06 -0.04 -0.05 -0.04 0.89 0.82 1dg4A3 ASP 460 H -0.00 0.17 0.09 -0.55 8.40 8.11 1dg4A3 ASP 460 HA -0.02 0.14 0.88 -0.75 4.63 4.88 1dg4A3 ASP 460 HB2 -0.00 0.05 0.06 -0.04 2.71 2.77 1dg4A3 ASP 460 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1dg4A3 GLY 461 H -0.00 0.50 0.38 -0.55 8.43 8.75 1dg4A3 GLY 461 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 1dg4A3 GLY 461 HA3 0.00 0.08 0.71 -0.51 4.01 4.30 1dg4A3 ILE 462 H -0.00 0.22 0.01 -0.55 8.25 7.93 1dg4A3 ILE 462 HA 0.01 0.05 0.40 -0.75 4.18 3.88 1dg4A3 ILE 462 HB 0.00 0.15 -0.02 -0.04 1.89 1.98 1dg4A3 ILE 462 HG12 0.01 -0.04 -0.13 -0.04 1.49 1.28 1dg4A3 ILE 462 HG13 0.01 -0.01 -0.05 -0.04 1.21 1.12 1dg4A3 ILE 462 HG23 -0.00 -0.00 -0.31 -0.04 0.93 0.58 1dg4A3 ILE 462 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 1dg4A3 ASN 463 H 0.01 0.01 -0.05 -0.55 8.53 7.95 1dg4A3 ASN 463 HA 0.00 0.26 0.80 -0.75 4.76 5.07 1dg4A3 ASN 463 HB2 0.00 0.13 -0.31 -0.04 2.88 2.67 1dg4A3 ASN 463 HB3 0.00 -0.06 0.08 -0.04 2.79 2.77 1dg4A3 ASN 463 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1dg4A3 ASN 463 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 1dg4A3 PRO 464 HA 0.00 -0.03 0.75 -0.51 4.44 4.65 1dg4A3 PRO 464 HB2 0.00 0.15 -0.09 -0.04 2.28 2.30 1dg4A3 PRO 464 HB3 0.00 -0.08 -0.06 -0.04 2.02 1.84 1dg4A3 PRO 464 HG2 0.00 0.10 0.02 -0.04 2.03 2.10 1dg4A3 PRO 464 HG3 0.00 -0.03 -0.04 -0.04 2.03 1.92 1dg4A3 PRO 464 HD2 0.00 0.24 0.01 -0.04 3.68 3.89 1dg4A3 PRO 464 HD3 0.00 -0.02 -0.20 -0.04 3.65 3.39 1dg4A3 ALA 465 H 0.00 0.08 0.03 -0.55 8.40 7.96 1dg4A3 ALA 465 HA 0.00 0.15 0.52 -0.75 4.34 4.25 1dg4A3 ALA 465 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1dg4A3 PRO 466 HA -0.00 0.18 0.74 -0.51 4.44 4.85 1dg4A3 PRO 466 HB2 0.00 0.00 0.00 -0.04 2.28 2.24 1dg4A3 PRO 466 HB3 -0.00 0.06 0.11 -0.04 2.02 2.14 1dg4A3 PRO 466 HG2 0.00 0.00 0.12 -0.04 2.03 2.11 1dg4A3 PRO 466 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1dg4A3 PRO 466 HD2 0.00 0.05 0.25 -0.04 3.68 3.94 1dg4A3 PRO 466 HD3 0.00 0.22 0.16 -0.04 3.65 3.99 1dg4A3 ARG 467 H 0.00 0.12 0.06 -0.55 8.46 8.09 1dg4A3 ARG 467 HA 0.00 0.01 0.24 -0.75 4.34 3.84 1dg4A3 ARG 467 HB2 0.00 -0.00 0.12 -0.04 1.90 1.98 1dg4A3 ARG 467 HB3 0.00 0.02 0.13 -0.04 1.80 1.91 1dg4A3 ARG 467 HG2 0.00 0.05 -0.22 -0.04 1.67 1.46 1dg4A3 ARG 467 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1dg4A3 ARG 467 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1dg4A3 ARG 467 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1dg4A3 GLY 468 H -0.00 0.13 0.19 -0.55 8.43 8.20 1dg4A3 GLY 468 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.79 1dg4A3 GLY 468 HA3 -0.00 0.16 0.61 -0.51 4.01 4.26 1dg4A3 MET 469 H -0.00 0.47 -0.14 -0.55 8.47 8.25 1dg4A3 MET 469 HA -0.00 0.11 0.33 -0.75 4.52 4.21 1dg4A3 MET 469 HB2 -0.00 0.11 0.04 -0.04 2.15 2.26 1dg4A3 MET 469 HB3 -0.00 -0.02 0.18 -0.04 2.03 2.15 1dg4A3 MET 469 HG2 -0.00 0.05 0.07 -0.04 2.63 2.71 1dg4A3 MET 469 HG3 -0.00 -0.14 -0.09 -0.04 2.56 2.29 1dg4A3 MET 469 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 1dg4A3 PRO 470 HA -0.00 0.16 0.60 -0.51 4.44 4.68 1dg4A3 PRO 470 HB2 0.00 -0.13 0.02 -0.04 2.28 2.14 1dg4A3 PRO 470 HB3 0.00 0.08 -0.02 -0.04 2.02 2.04 1dg4A3 PRO 470 HG2 0.00 -0.04 -0.04 -0.04 2.03 1.91 1dg4A3 PRO 470 HG3 0.00 0.07 -0.07 -0.04 2.03 1.99 1dg4A3 PRO 470 HD2 -0.00 0.28 -0.13 -0.04 3.68 3.79 1dg4A3 PRO 470 HD3 -0.00 0.09 -0.57 -0.04 3.65 3.14 1dg4A3 GLN 471 H -0.00 0.15 0.17 -0.55 8.47 8.25 1dg4A3 GLN 471 HA -0.00 0.21 0.79 -0.75 4.36 4.61 1dg4A3 GLN 471 HB2 -0.00 -0.04 -0.04 -0.04 2.15 2.03 1dg4A3 GLN 471 HB3 -0.01 0.07 0.00 -0.04 2.02 2.05 1dg4A3 GLN 471 HG2 -0.00 0.07 -0.04 -0.04 2.40 2.39 1dg4A3 GLN 471 HG3 -0.00 0.05 -0.54 -0.04 2.39 1.86 1dg4A3 GLN 471 HE21 -0.00 0.06 -0.05 -0.04 6.97 6.93 1dg4A3 GLN 471 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.58 1dg4A3 ILE 472 H -0.01 0.20 0.15 -0.55 8.25 8.04 1dg4A3 ILE 472 HA 0.01 0.16 1.02 -0.75 4.18 4.62 1dg4A3 ILE 472 HB 0.00 0.02 0.05 -0.04 1.89 1.92 1dg4A3 ILE 472 HG12 0.01 -0.01 -0.12 -0.04 1.49 1.33 1dg4A3 ILE 472 HG13 0.01 0.01 -0.10 -0.04 1.21 1.09 1dg4A3 ILE 472 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1dg4A3 ILE 472 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.78 1dg4A3 GLU 473 H 0.01 0.65 0.16 -0.55 8.60 8.89 1dg4A3 GLU 473 HA -0.01 0.13 0.81 -0.75 4.29 4.47 1dg4A3 GLU 473 HB2 0.00 0.04 -0.21 -0.04 2.09 1.88 1dg4A3 GLU 473 HB3 0.01 0.03 0.14 -0.04 1.99 2.13 1dg4A3 GLU 473 HG2 0.02 -0.04 -0.29 -0.04 2.34 2.00 1dg4A3 GLU 473 HG3 0.00 0.02 -0.06 -0.04 2.34 2.26 1dg4A3 VAL 474 H -0.01 0.18 -0.04 -0.55 8.24 7.82 1dg4A3 VAL 474 HA 0.09 0.18 1.06 -0.75 4.13 4.71 1dg4A3 VAL 474 HB 0.01 0.16 0.27 -0.04 2.12 2.52 1dg4A3 VAL 474 HG13 0.26 0.00 -0.14 -0.04 0.97 1.05 1dg4A3 VAL 474 HG23 0.05 -0.04 -0.05 -0.04 0.95 0.87 1dg4A3 THR 475 H 0.06 0.61 0.32 -0.55 8.28 8.72 1dg4A3 THR 475 HA 0.14 0.02 0.32 -0.75 4.39 4.11 1dg4A3 THR 475 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 1dg4A3 THR 475 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 1dg4A3 PHE 476 H 0.34 0.68 0.34 -0.55 8.34 9.15 1dg4A3 PHE 476 HA 0.08 0.19 0.72 -0.75 4.62 4.86 1dg4A3 PHE 476 HB2 0.13 0.18 0.29 -0.04 3.15 3.71 1dg4A3 PHE 476 HB3 0.11 -0.06 0.10 -0.04 3.06 3.17 1dg4A3 PHE 476 HD2 0.09 0.05 -0.21 -0.04 7.28 7.16 1dg4A3 PHE 476 HE2 0.21 -0.04 -0.09 -0.04 7.38 7.43 1dg4A3 PHE 476 HZ 0.32 -0.08 -0.08 -0.04 7.32 7.44 1dg4A3 ASP 477 H 0.06 0.75 0.11 -0.55 8.40 8.78 1dg4A3 ASP 477 HA 0.11 0.15 0.99 -0.75 4.63 5.13 1dg4A3 ASP 477 HB2 0.04 -0.03 0.03 -0.04 2.71 2.71 1dg4A3 ASP 477 HB3 0.02 -0.05 0.09 -0.04 2.70 2.72 1dg4A3 ILE 478 H 0.10 0.69 0.40 -0.55 8.25 8.89 1dg4A3 ILE 478 HA 0.11 0.19 1.01 -0.75 4.18 4.74 1dg4A3 ILE 478 HB 0.13 0.00 -0.01 -0.04 1.89 1.97 1dg4A3 ILE 478 HG12 0.08 -0.01 -0.19 -0.04 1.49 1.33 1dg4A3 ILE 478 HG13 0.08 -0.04 -0.12 -0.04 1.21 1.09 1dg4A3 ILE 478 HG23 0.08 0.01 -0.04 -0.04 0.93 0.93 1dg4A3 ILE 478 HD13 0.06 0.02 -0.24 -0.04 0.88 0.68 1dg4A3 ASP 479 H 0.11 0.63 0.31 -0.55 8.40 8.90 1dg4A3 ASP 479 HA 0.01 0.17 0.39 -0.75 4.63 4.46 1dg4A3 ASP 479 HB2 0.07 0.14 0.11 -0.04 2.71 2.98 1dg4A3 ASP 479 HB3 0.10 -0.21 0.11 -0.04 2.70 2.66 1dg4A3 ALA 480 H 0.01 0.18 0.20 -0.55 8.40 8.25 1dg4A3 ALA 480 HA 0.02 0.14 0.45 -0.75 4.34 4.20 1dg4A3 ALA 480 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1dg4A3 ASP 481 H 0.03 -0.00 -0.14 -0.55 8.40 7.74 1dg4A3 ASP 481 HA 0.02 0.14 0.31 -0.75 4.63 4.34 1dg4A3 ASP 481 HB2 0.06 -0.11 0.01 -0.04 2.71 2.63 1dg4A3 ASP 481 HB3 0.03 0.07 0.02 -0.04 2.70 2.79 1dg4A3 GLY 482 H 0.04 0.09 -0.64 -0.55 8.43 7.38 1dg4A3 GLY 482 HA2 0.04 0.07 0.16 -0.51 4.01 3.76 1dg4A3 GLY 482 HA3 0.02 0.19 0.43 -0.51 4.01 4.15 1dg4A3 ILE 483 H 0.06 -0.08 -0.13 -0.55 8.25 7.55 1dg4A3 ILE 483 HA -0.01 0.16 0.92 -0.75 4.18 4.49 1dg4A3 ILE 483 HB 0.05 -0.11 -0.02 -0.04 1.89 1.77 1dg4A3 ILE 483 HG12 -0.05 0.01 -0.14 -0.04 1.49 1.26 1dg4A3 ILE 483 HG13 -0.04 0.03 -0.13 -0.04 1.21 1.03 1dg4A3 ILE 483 HG23 -0.31 0.02 -0.41 -0.04 0.93 0.19 1dg4A3 ILE 483 HD13 0.02 -0.00 -0.38 -0.04 0.88 0.47 1dg4A3 LEU 484 H -0.03 0.69 0.17 -0.55 8.37 8.65 1dg4A3 LEU 484 HA 0.07 0.13 0.91 -0.75 4.35 4.71 1dg4A3 LEU 484 HB2 0.04 -0.05 -0.05 -0.04 1.64 1.54 1dg4A3 LEU 484 HB3 -0.02 0.12 0.09 -0.04 1.64 1.79 1dg4A3 LEU 484 HG -0.07 0.02 -0.43 -0.04 1.64 1.13 1dg4A3 LEU 484 HD13 0.16 -0.01 -0.33 -0.04 0.93 0.71 1dg4A3 LEU 484 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 1dg4A3 HIS 485 H 0.23 0.68 0.29 -0.55 8.41 9.06 1dg4A3 HIS 485 HA -0.11 0.13 0.98 -0.75 4.63 4.88 1dg4A3 HIS 485 HB2 -0.05 0.01 0.17 -0.04 3.26 3.36 1dg4A3 HIS 485 HB3 -0.08 -0.02 -0.04 -0.04 3.20 3.02 1dg4A3 HIS 485 HD2 -0.02 0.15 -0.09 -0.04 6.97 6.96 1dg4A3 HIS 485 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 1dg4A3 VAL 486 H -0.22 0.75 0.32 -0.55 8.24 8.54 1dg4A3 VAL 486 HA -0.25 0.35 1.03 -0.75 4.13 4.50 1dg4A3 VAL 486 HB -0.34 0.02 0.09 -0.04 2.12 1.84 1dg4A3 VAL 486 HG13 -0.30 0.01 -0.16 -0.04 0.97 0.48 1dg4A3 VAL 486 HG23 -0.51 0.00 -0.17 -0.04 0.95 0.22 1dg4A3 SER 487 H -0.11 0.44 0.20 -0.55 8.46 8.44 1dg4A3 SER 487 HA -0.28 0.34 0.98 -0.75 4.49 4.78 1dg4A3 SER 487 HB2 -0.04 0.03 -0.25 -0.04 3.95 3.65 1dg4A3 SER 487 HB3 -0.09 -0.02 -0.35 -0.04 3.93 3.42 1dg4A3 ALA 488 H 0.19 0.51 0.19 -0.55 8.40 8.74 1dg4A3 ALA 488 HA 0.13 0.07 0.85 -0.75 4.34 4.64 1dg4A3 ALA 488 HB3 0.23 -0.00 0.05 -0.04 1.41 1.64 1dg4A3 LYS 489 H 0.05 0.70 0.29 -0.55 8.42 8.91 1dg4A3 LYS 489 HA 0.03 0.21 0.81 -0.75 4.32 4.62 1dg4A3 LYS 489 HB2 0.02 -0.01 0.22 -0.04 1.87 2.06 1dg4A3 LYS 489 HB3 0.01 0.04 -0.03 -0.04 1.79 1.77 1dg4A3 LYS 489 HG2 0.02 -0.11 -0.38 -0.04 1.46 0.95 1dg4A3 LYS 489 HG3 0.03 0.13 0.05 -0.04 1.46 1.63 1dg4A3 LYS 489 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1dg4A3 LYS 489 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1dg4A3 LYS 489 HE2 0.01 0.07 -0.11 -0.04 2.99 2.91 1dg4A3 LYS 489 HE3 0.00 -0.04 -0.15 -0.04 2.99 2.76 1dg4A3 ASP 490 H 0.03 0.66 0.25 -0.55 8.40 8.79 1dg4A3 ASP 490 HA 0.01 0.11 0.98 -0.75 4.63 4.97 1dg4A3 ASP 490 HB2 0.02 0.05 0.02 -0.04 2.71 2.76 1dg4A3 ASP 490 HB3 0.02 -0.01 0.20 -0.04 2.70 2.87 1dg4A3 LYS 491 H 0.01 0.43 0.29 -0.55 8.42 8.59 1dg4A3 LYS 491 HA 0.01 0.14 0.29 -0.75 4.32 4.00 1dg4A3 LYS 491 HB2 0.00 -0.06 0.22 -0.04 1.87 1.99 1dg4A3 LYS 491 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 1dg4A3 LYS 491 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 1dg4A3 LYS 491 HG3 0.01 0.09 0.03 -0.04 1.46 1.55 1dg4A3 LYS 491 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.60 1dg4A3 LYS 491 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1dg4A3 LYS 491 HE2 0.00 -0.02 -0.28 -0.04 2.99 2.65 1dg4A3 LYS 491 HE3 -0.00 0.01 -0.10 -0.04 2.99 2.85 1dg4A3 ASN 492 H 0.01 -0.05 -0.11 -0.55 8.53 7.83 1dg4A3 ASN 492 HA 0.00 0.19 0.45 -0.75 4.76 4.65 1dg4A3 ASN 492 HB2 0.00 -0.05 0.14 -0.04 2.88 2.93 1dg4A3 ASN 492 HB3 0.00 0.10 0.28 -0.04 2.79 3.13 1dg4A3 ASN 492 HD21 0.00 0.47 0.03 -0.04 7.03 7.49 1dg4A3 ASN 492 HD22 0.00 -0.05 -0.09 -0.04 7.74 7.57 1dg4A3 SER 493 H 0.01 -0.07 -0.05 -0.55 8.46 7.80 1dg4A3 SER 493 HA 0.01 0.17 0.59 -0.75 4.49 4.50 1dg4A3 SER 493 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 1dg4A3 SER 493 HB3 0.01 -0.12 0.09 -0.04 3.93 3.87 1dg4A3 GLY 494 H 0.01 0.27 -0.28 -0.55 8.43 7.88 1dg4A3 GLY 494 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 1dg4A3 GLY 494 HA3 0.01 0.11 0.36 -0.51 4.01 3.98 1dg4A3 LYS 495 H 0.01 -0.09 -0.37 -0.55 8.42 7.43 1dg4A3 LYS 495 HA 0.01 0.14 0.60 -0.75 4.32 4.32 1dg4A3 LYS 495 HB2 0.02 0.06 -0.03 -0.04 1.87 1.87 1dg4A3 LYS 495 HB3 0.02 -0.07 -0.04 -0.04 1.79 1.67 1dg4A3 LYS 495 HG2 0.02 -0.04 0.04 -0.04 1.46 1.43 1dg4A3 LYS 495 HG3 0.02 0.04 -0.00 -0.04 1.46 1.48 1dg4A3 LYS 495 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 1dg4A3 LYS 495 HD3 0.04 -0.06 -0.10 -0.04 1.68 1.51 1dg4A3 LYS 495 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1dg4A3 LYS 495 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1dg4A3 GLU 496 H 0.02 0.24 0.14 -0.55 8.60 8.46 1dg4A3 GLU 496 HA 0.04 0.30 0.59 -0.75 4.29 4.46 1dg4A3 GLU 496 HB2 0.01 -0.04 -0.16 -0.04 2.09 1.86 1dg4A3 GLU 496 HB3 0.01 0.02 -0.04 -0.04 1.99 1.95 1dg4A3 GLU 496 HG2 0.01 0.12 -0.12 -0.04 2.34 2.31 1dg4A3 GLU 496 HG3 0.01 -0.02 0.15 -0.04 2.34 2.43 1dg4A3 GLN 497 H 0.08 0.35 0.14 -0.55 8.47 8.51 1dg4A3 GLN 497 HA 0.04 0.19 1.01 -0.75 4.36 4.84 1dg4A3 GLN 497 HB2 0.11 -0.03 0.10 -0.04 2.15 2.29 1dg4A3 GLN 497 HB3 0.28 -0.06 0.15 -0.04 2.02 2.36 1dg4A3 GLN 497 HG2 0.19 0.18 0.18 -0.04 2.40 2.90 1dg4A3 GLN 497 HG3 0.14 0.08 0.04 -0.04 2.39 2.62 1dg4A3 GLN 497 HE21 0.05 0.05 0.15 -0.04 6.97 7.17 1dg4A3 GLN 497 HE22 0.04 -0.00 0.10 -0.04 7.69 7.78 1dg4A3 LYS 498 H -0.03 0.17 0.23 -0.55 8.42 8.23 1dg4A3 LYS 498 HA -0.21 0.14 0.52 -0.75 4.32 4.03 1dg4A3 LYS 498 HB2 -0.04 0.01 0.09 -0.04 1.87 1.88 1dg4A3 LYS 498 HB3 -0.07 -0.01 -0.05 -0.04 1.79 1.62 1dg4A3 LYS 498 HG2 -0.01 0.00 -0.10 -0.04 1.46 1.31 1dg4A3 LYS 498 HG3 -0.05 0.01 -0.20 -0.04 1.46 1.17 1dg4A3 LYS 498 HD2 -0.01 -0.01 -0.25 -0.04 1.69 1.37 1dg4A3 LYS 498 HD3 -0.02 -0.15 -0.50 -0.04 1.68 0.97 1dg4A3 LYS 498 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 1dg4A3 LYS 498 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1dg4A3 ILE 499 H -0.37 0.67 0.32 -0.55 8.25 8.31 1dg4A3 ILE 499 HA -0.18 0.03 0.28 -0.75 4.18 3.55 1dg4A3 ILE 499 HB -0.62 0.04 -0.06 -0.04 1.89 1.21 1dg4A3 ILE 499 HG12 -0.05 0.05 0.16 -0.04 1.49 1.62 1dg4A3 ILE 499 HG13 0.02 -0.05 -0.12 -0.04 1.21 1.03 1dg4A3 ILE 499 HG23 -0.41 0.01 -0.09 -0.04 0.93 0.40 1dg4A3 ILE 499 HD13 -0.09 -0.06 -0.14 -0.04 0.88 0.55 1dg4A3 THR 500 H -0.15 0.17 0.12 -0.55 8.28 7.87 1dg4A3 THR 500 HA -0.31 0.22 1.04 -0.75 4.39 4.58 1dg4A3 THR 500 HB -0.33 0.01 -0.05 -0.04 4.32 3.91 1dg4A3 THR 500 HG23 -0.30 -0.01 -0.08 -0.04 1.22 0.79 1dg4A3 ILE 501 H -0.18 0.79 0.32 -0.55 8.25 8.63 1dg4A3 ILE 501 HA -0.07 0.12 0.79 -0.75 4.18 4.26 1dg4A3 ILE 501 HB -0.03 0.11 0.01 -0.04 1.89 1.94 1dg4A3 ILE 501 HG12 -0.08 0.08 0.15 -0.04 1.49 1.60 1dg4A3 ILE 501 HG13 -0.04 -0.05 -0.07 -0.04 1.21 1.01 1dg4A3 ILE 501 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1dg4A3 ILE 501 HD13 -0.13 -0.08 -0.24 -0.04 0.88 0.39 1dg4A3 LYS 502 H -0.04 0.13 0.12 -0.55 8.42 8.08 1dg4A3 LYS 502 HA -0.03 -0.02 0.53 -0.75 4.32 4.04 1dg4A3 LYS 502 HB2 -0.01 0.12 0.11 -0.04 1.87 2.05 1dg4A3 LYS 502 HB3 -0.02 -0.06 0.12 -0.04 1.79 1.79 1dg4A3 LYS 502 HG2 -0.01 -0.10 0.00 -0.04 1.46 1.31 1dg4A3 LYS 502 HG3 -0.00 0.09 -0.35 -0.04 1.46 1.16 1dg4A3 LYS 502 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1dg4A3 LYS 502 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 1dg4A3 LYS 502 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.84 1dg4A3 LYS 502 HE3 -0.00 0.13 -0.05 -0.04 2.99 3.02 1dg4A3 ALA 503 H 0.00 0.56 0.42 -0.55 8.40 8.84 1dg4A3 ALA 503 HA 0.01 0.14 0.62 -0.75 4.34 4.36 1dg4A3 ALA 503 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.36 1dg4A3 SER 504 H 0.02 0.16 0.05 -0.55 8.46 8.14 1dg4A3 SER 504 HA 0.01 -0.15 0.36 -0.75 4.49 3.96 1dg4A3 SER 504 HB2 0.02 -0.12 -0.29 -0.04 3.95 3.52 1dg4A3 SER 504 HB3 0.01 0.26 0.23 -0.04 3.93 4.39 1dg4A3 SER 505 H 0.01 -0.06 0.07 -0.55 8.46 7.93 1dg4A3 SER 505 HA 0.00 -0.03 0.31 -0.75 4.49 4.02 1dg4A3 SER 505 HB2 0.01 -0.03 -0.11 -0.04 3.95 3.77 1dg4A3 SER 505 HB3 0.01 0.31 -0.13 -0.04 3.93 4.08 1dg4A3 GLY 506 H 0.00 0.08 0.13 -0.55 8.43 8.09 1dg4A3 GLY 506 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1dg4A3 GLY 506 HA3 0.00 0.12 0.38 -0.51 4.01 4.00 1dg4A3 LEU 507 H 0.00 -0.08 -0.26 -0.55 8.37 7.48 1dg4A3 LEU 507 HA 0.00 0.26 -0.06 -0.75 4.35 3.79 1dg4A3 LEU 507 HB2 0.00 0.06 -0.07 -0.04 1.64 1.59 1dg4A3 LEU 507 HB3 0.00 -0.09 -0.13 -0.04 1.64 1.39 1dg4A3 LEU 507 HG 0.00 -0.03 -0.02 -0.04 1.64 1.56 1dg4A3 LEU 507 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1dg4A3 LEU 507 HD23 0.00 0.02 -0.02 -0.04 0.89 0.86