============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 21 0.900 45.444 30.994 11.376 -99.200 -91.000 HIS 26 0.900 45.770 28.606 6.569 -99.200 -91.000 PHE 31 1.000 59.336 24.770 15.993 -99.200 -91.000 TYR 58 0.840 57.307 16.006 16.994 -99.200 -91.000 PHE 59 1.000 53.651 15.995 9.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vjeA1 LEU 432 HA -0.01 -0.02 0.22 -0.75 4.35 3.78 2vjeA1 LEU 432 HB2 -0.02 0.07 0.07 -0.04 1.64 1.72 2vjeA1 LEU 432 HB3 -0.03 -0.18 -0.04 -0.04 1.64 1.35 2vjeA1 LEU 432 HG -0.03 0.05 0.04 -0.04 1.64 1.65 2vjeA1 LEU 432 HD13 -0.02 -0.05 0.10 -0.04 0.93 0.92 2vjeA1 LEU 432 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 2vjeA1 ASN 433 H -0.01 0.14 0.12 -0.55 8.53 8.24 2vjeA1 ASN 433 HA -0.01 0.15 0.62 -0.75 4.76 4.77 2vjeA1 ASN 433 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.90 2vjeA1 ASN 433 HB3 -0.00 0.05 0.11 -0.04 2.79 2.91 2vjeA1 ASN 433 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 2vjeA1 ASN 433 HD22 0.01 0.00 0.06 -0.04 7.74 7.77 2vjeA1 ALA 434 H -0.04 0.03 -0.22 -0.55 8.40 7.63 2vjeA1 ALA 434 HA -0.07 0.11 0.37 -0.75 4.34 3.99 2vjeA1 ALA 434 HB3 -0.10 0.01 0.04 -0.04 1.41 1.31 2vjeA1 ILE 435 H -0.03 0.20 -0.39 -0.55 8.25 7.49 2vjeA1 ILE 435 HA -0.02 0.18 0.79 -0.75 4.18 4.37 2vjeA1 ILE 435 HB -0.01 -0.01 0.12 -0.04 1.89 1.95 2vjeA1 ILE 435 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.34 2vjeA1 ILE 435 HG13 -0.01 0.13 -0.08 -0.04 1.21 1.21 2vjeA1 ILE 435 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.75 2vjeA1 ILE 435 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 2vjeA1 GLU 436 H -0.01 0.24 -0.39 -0.55 8.60 7.89 2vjeA1 GLU 436 HA 0.00 0.14 0.77 -0.75 4.29 4.45 2vjeA1 GLU 436 HB2 -0.00 0.08 0.13 -0.04 2.09 2.25 2vjeA1 GLU 436 HB3 0.00 0.03 0.05 -0.04 1.99 2.04 2vjeA1 GLU 436 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.29 2vjeA1 GLU 436 HG3 -0.00 -0.01 -0.08 -0.04 2.34 2.20 2vjeA1 PRO 437 HA 0.03 -0.01 0.36 -0.51 4.44 4.31 2vjeA1 PRO 437 HB2 0.02 -0.22 -0.21 -0.04 2.28 1.83 2vjeA1 PRO 437 HB3 0.02 0.01 -0.19 -0.04 2.02 1.82 2vjeA1 PRO 437 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 2vjeA1 PRO 437 HG3 0.01 0.16 0.02 -0.04 2.03 2.19 2vjeA1 PRO 437 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 2vjeA1 PRO 437 HD3 0.01 0.18 0.12 -0.04 3.65 3.92 2vjeA1 CYS 438 H 0.03 0.81 0.17 -0.55 8.50 8.97 2vjeA1 CYS 438 HA 0.03 0.12 0.37 -0.75 4.58 4.35 2vjeA1 CYS 438 HB2 0.03 0.10 0.08 -0.04 2.97 3.14 2vjeA1 CYS 438 HB3 0.02 -0.15 0.20 -0.04 2.97 3.00 2vjeA1 VAL 439 H 0.02 0.62 0.42 -0.55 8.24 8.75 2vjeA1 VAL 439 HA 0.01 0.19 0.47 -0.75 4.13 4.04 2vjeA1 VAL 439 HB 0.00 0.02 0.12 -0.04 2.12 2.21 2vjeA1 VAL 439 HG13 0.01 0.08 0.15 -0.04 0.97 1.16 2vjeA1 VAL 439 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 2vjeA1 ILE 440 H 0.01 -0.10 -0.14 -0.55 8.25 7.47 2vjeA1 ILE 440 HA 0.00 0.22 0.39 -0.75 4.18 4.04 2vjeA1 ILE 440 HB 0.00 -0.21 0.11 -0.04 1.89 1.75 2vjeA1 ILE 440 HG12 -0.00 0.10 -0.02 -0.04 1.49 1.53 2vjeA1 ILE 440 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.07 2vjeA1 ILE 440 HG23 -0.00 0.03 -0.11 -0.04 0.93 0.81 2vjeA1 ILE 440 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 2vjeA1 CYS 441 H 0.01 -0.15 -0.07 -0.55 8.50 7.74 2vjeA1 CYS 441 HA 0.00 0.34 0.91 -0.75 4.58 5.08 2vjeA1 CYS 441 HB2 0.01 0.11 0.09 -0.04 2.97 3.14 2vjeA1 CYS 441 HB3 0.00 -0.02 -0.02 -0.04 2.97 2.88 2vjeA1 GLN 442 H 0.01 0.26 -0.13 -0.55 8.47 8.06 2vjeA1 GLN 442 HA 0.01 0.20 0.20 -0.75 4.36 4.01 2vjeA1 GLN 442 HB2 0.01 0.07 0.04 -0.04 2.15 2.22 2vjeA1 GLN 442 HB3 0.01 -0.02 0.14 -0.04 2.02 2.10 2vjeA1 GLN 442 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.29 2vjeA1 GLN 442 HG3 0.01 0.14 -0.11 -0.04 2.39 2.39 2vjeA1 GLN 442 HE21 0.00 -0.01 -0.14 -0.04 6.97 6.78 2vjeA1 GLN 442 HE22 0.00 0.48 -0.22 -0.04 7.69 7.91 2vjeA1 GLY 443 H 0.02 -0.18 -0.40 -0.55 8.43 7.32 2vjeA1 GLY 443 HA2 0.02 0.27 0.81 -0.51 4.01 4.59 2vjeA1 GLY 443 HA3 0.01 0.02 0.20 -0.51 4.01 3.73 2vjeA1 ARG 444 H 0.03 -0.04 0.10 -0.55 8.46 8.00 2vjeA1 ARG 444 HA 0.03 0.30 0.78 -0.75 4.34 4.69 2vjeA1 ARG 444 HB2 0.03 -0.20 0.06 -0.04 1.90 1.75 2vjeA1 ARG 444 HB3 0.04 0.06 0.15 -0.04 1.80 2.01 2vjeA1 ARG 444 HG2 0.03 0.12 0.09 -0.04 1.67 1.87 2vjeA1 ARG 444 HG3 0.02 0.05 -0.33 -0.04 1.67 1.38 2vjeA1 ARG 444 HD2 0.04 -0.06 0.05 -0.04 3.22 3.21 2vjeA1 ARG 444 HD3 0.03 0.08 0.00 -0.04 3.22 3.29 2vjeA1 PRO 445 HA 0.07 0.21 0.41 -0.51 4.44 4.62 2vjeA1 PRO 445 HB2 0.19 0.03 -0.17 -0.04 2.28 2.28 2vjeA1 PRO 445 HB3 0.15 0.16 0.02 -0.04 2.02 2.30 2vjeA1 PRO 445 HG2 0.07 0.04 0.04 -0.04 2.03 2.14 2vjeA1 PRO 445 HG3 0.07 0.12 0.04 -0.04 2.03 2.22 2vjeA1 PRO 445 HD2 0.05 -0.01 0.20 -0.04 3.68 3.88 2vjeA1 PRO 445 HD3 0.04 0.19 0.23 -0.04 3.65 4.08 2vjeA1 LYS 446 H 0.09 0.39 -0.01 -0.55 8.42 8.34 2vjeA1 LYS 446 HA 0.08 -0.08 0.21 -0.75 4.32 3.78 2vjeA1 LYS 446 HB2 0.04 0.13 0.07 -0.04 1.87 2.07 2vjeA1 LYS 446 HB3 0.06 -0.11 -0.19 -0.04 1.79 1.50 2vjeA1 LYS 446 HG2 0.04 -0.17 -0.52 -0.04 1.46 0.77 2vjeA1 LYS 446 HG3 0.04 0.11 -0.26 -0.04 1.46 1.30 2vjeA1 LYS 446 HD2 0.00 0.12 -0.07 -0.04 1.69 1.70 2vjeA1 LYS 446 HD3 0.02 -0.09 -0.18 -0.04 1.68 1.39 2vjeA1 LYS 446 HE2 0.01 -0.12 -0.02 -0.04 2.99 2.82 2vjeA1 LYS 446 HE3 0.01 0.32 -0.33 -0.04 2.99 2.95 2vjeA1 ASN 447 H 0.10 0.10 0.19 -0.55 8.53 8.37 2vjeA1 ASN 447 HA 0.16 0.28 0.84 -0.75 4.76 5.29 2vjeA1 ASN 447 HB2 -0.30 0.26 0.24 -0.04 2.88 3.04 2vjeA1 ASN 447 HB3 -0.02 0.02 -0.17 -0.04 2.79 2.58 2vjeA1 ASN 447 HD21 -0.04 -0.08 0.05 -0.04 7.03 6.92 2vjeA1 ASN 447 HD22 -0.17 0.11 0.02 -0.04 7.74 7.67 2vjeA1 GLY 448 H 0.09 0.49 0.16 -0.55 8.43 8.63 2vjeA1 GLY 448 HA2 0.20 0.18 0.78 -0.51 4.01 4.66 2vjeA1 GLY 448 HA3 0.13 0.01 -0.11 -0.51 4.01 3.53 2vjeA1 CYS 449 H 0.05 0.75 0.17 -0.55 8.50 8.93 2vjeA1 CYS 449 HA 0.04 0.09 0.50 -0.75 4.58 4.45 2vjeA1 CYS 449 HB2 0.02 0.03 -0.01 -0.04 2.97 2.97 2vjeA1 CYS 449 HB3 0.00 -0.08 0.06 -0.04 2.97 2.92 2vjeA1 ILE 450 H 0.00 0.53 0.31 -0.55 8.25 8.54 2vjeA1 ILE 450 HA -0.02 0.16 0.78 -0.75 4.18 4.34 2vjeA1 ILE 450 HB 0.02 -0.04 0.35 -0.04 1.89 2.17 2vjeA1 ILE 450 HG12 0.02 0.05 0.00 -0.04 1.49 1.52 2vjeA1 ILE 450 HG13 0.03 0.07 0.07 -0.04 1.21 1.34 2vjeA1 ILE 450 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2vjeA1 ILE 450 HD13 0.05 -0.03 0.05 -0.04 0.88 0.90 2vjeA1 VAL 451 H -0.08 0.73 0.36 -0.55 8.24 8.71 2vjeA1 VAL 451 HA -0.26 0.22 0.84 -0.75 4.13 4.17 2vjeA1 VAL 451 HB -0.04 -0.04 0.08 -0.04 2.12 2.08 2vjeA1 VAL 451 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.72 2vjeA1 VAL 451 HG23 -0.04 0.01 -0.25 -0.04 0.95 0.63 2vjeA1 HIS 452 H -0.32 0.72 0.24 -0.55 8.41 8.51 2vjeA1 HIS 452 HA 0.01 0.02 0.59 -0.75 4.63 4.50 2vjeA1 HIS 452 HB2 0.02 -0.04 0.00 -0.04 3.26 3.20 2vjeA1 HIS 452 HB3 0.02 0.34 0.15 -0.04 3.20 3.67 2vjeA1 HIS 452 HD2 0.06 0.08 -0.26 -0.04 6.97 6.81 2vjeA1 HIS 452 HE1 -0.15 -0.04 -0.26 -0.04 7.75 7.25 2vjeA1 GLY 453 H 0.07 0.14 0.09 -0.55 8.43 8.19 2vjeA1 GLY 453 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 2vjeA1 GLY 453 HA3 0.06 0.04 0.51 -0.51 4.01 4.11 2vjeA1 LYS 454 H 0.04 0.15 0.19 -0.55 8.42 8.24 2vjeA1 LYS 454 HA 0.01 0.19 0.77 -0.75 4.32 4.54 2vjeA1 LYS 454 HB2 0.01 -0.00 0.13 -0.04 1.87 1.97 2vjeA1 LYS 454 HB3 0.01 0.01 0.20 -0.04 1.79 1.97 2vjeA1 LYS 454 HG2 0.01 -0.07 -0.09 -0.04 1.46 1.27 2vjeA1 LYS 454 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2vjeA1 LYS 454 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 2vjeA1 LYS 454 HD3 0.01 0.13 -0.11 -0.04 1.68 1.67 2vjeA1 LYS 454 HE2 0.01 0.02 -0.09 -0.04 2.99 2.88 2vjeA1 LYS 454 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2vjeA1 THR 455 H 0.06 0.39 -0.37 -0.55 8.28 7.81 2vjeA1 THR 455 HA -0.02 0.17 0.90 -0.75 4.39 4.69 2vjeA1 THR 455 HB 0.03 -0.05 -0.17 -0.04 4.32 4.08 2vjeA1 THR 455 HG23 0.24 0.07 -0.06 -0.04 1.22 1.42 2vjeA1 GLY 456 H -0.11 0.24 0.17 -0.55 8.43 8.19 2vjeA1 GLY 456 HA2 -0.31 0.34 0.96 -0.51 4.01 4.49 2vjeA1 GLY 456 HA3 -0.11 -0.02 0.20 -0.51 4.01 3.57 2vjeA1 HIS 457 H -0.12 0.56 0.28 -0.55 8.41 8.58 2vjeA1 HIS 457 HA 0.03 0.19 1.02 -0.75 4.63 5.12 2vjeA1 HIS 457 HB2 0.10 -0.01 0.15 -0.04 3.26 3.46 2vjeA1 HIS 457 HB3 0.05 -0.02 -0.02 -0.04 3.20 3.18 2vjeA1 HIS 457 HD2 0.04 0.04 0.05 -0.04 6.97 7.06 2vjeA1 HIS 457 HE1 0.04 0.03 -0.09 -0.04 7.75 7.68 2vjeA1 LEU 458 H 0.10 0.27 0.08 -0.55 8.37 8.27 2vjeA1 LEU 458 HA 0.07 0.13 0.85 -0.75 4.35 4.64 2vjeA1 LEU 458 HB2 0.04 0.01 0.12 -0.04 1.64 1.77 2vjeA1 LEU 458 HB3 0.04 0.07 -0.02 -0.04 1.64 1.69 2vjeA1 LEU 458 HG 0.06 -0.05 -0.17 -0.04 1.64 1.43 2vjeA1 LEU 458 HD13 0.07 0.03 -0.05 -0.04 0.93 0.94 2vjeA1 LEU 458 HD23 0.12 0.05 -0.37 -0.04 0.89 0.65 2vjeA1 MET 459 H 0.06 0.01 0.19 -0.55 8.47 8.18 2vjeA1 MET 459 HA 0.03 0.23 0.47 -0.75 4.52 4.50 2vjeA1 MET 459 HB2 0.01 -0.04 0.13 -0.04 2.15 2.21 2vjeA1 MET 459 HB3 0.02 0.14 0.07 -0.04 2.03 2.22 2vjeA1 MET 459 HG2 -0.01 0.03 -0.12 -0.04 2.63 2.49 2vjeA1 MET 459 HG3 0.05 -0.07 -0.32 -0.04 2.56 2.18 2vjeA1 MET 459 HE3 -0.00 0.00 -0.07 -0.04 2.10 1.99 2vjeA1 ALA 460 H 0.05 0.14 0.29 -0.55 8.40 8.33 2vjeA1 ALA 460 HA 0.03 -0.03 0.97 -0.75 4.34 4.56 2vjeA1 ALA 460 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 2vjeA1 CYS 461 H 0.03 0.02 0.20 -0.55 8.50 8.21 2vjeA1 CYS 461 HA 0.08 0.02 0.82 -0.75 4.58 4.74 2vjeA1 CYS 461 HB2 0.06 0.02 0.21 -0.04 2.97 3.22 2vjeA1 CYS 461 HB3 0.05 0.15 0.09 -0.04 2.97 3.22 2vjeA1 PHE 462 H 0.17 0.23 0.08 -0.55 8.34 8.27 2vjeA1 PHE 462 HA -0.03 0.11 0.38 -0.75 4.62 4.32 2vjeA1 PHE 462 HB2 -0.09 0.11 0.03 -0.04 3.15 3.16 2vjeA1 PHE 462 HB3 -0.05 -0.03 0.11 -0.04 3.06 3.05 2vjeA1 PHE 462 HD2 -0.05 -0.00 -0.12 -0.04 7.28 7.07 2vjeA1 PHE 462 HE2 -0.03 0.08 -0.15 -0.04 7.38 7.24 2vjeA1 PHE 462 HZ -0.03 0.07 -0.01 -0.04 7.32 7.31 2vjeA1 THR 463 H 0.06 0.09 -0.06 -0.55 8.28 7.83 2vjeA1 THR 463 HA -0.19 0.14 0.37 -0.75 4.39 3.96 2vjeA1 THR 463 HB -0.00 -0.09 0.07 -0.04 4.32 4.26 2vjeA1 THR 463 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.10 2vjeA1 CYS 464 H -0.02 -0.01 -0.21 -0.55 8.50 7.72 2vjeA1 CYS 464 HA -0.04 0.15 0.42 -0.75 4.58 4.35 2vjeA1 CYS 464 HB2 -0.00 -0.11 0.10 -0.04 2.97 2.92 2vjeA1 CYS 464 HB3 -0.01 0.09 0.00 -0.04 2.97 3.01 2vjeA1 ALA 465 H -0.04 0.46 -0.25 -0.55 8.40 8.02 2vjeA1 ALA 465 HA -0.03 0.04 0.42 -0.75 4.34 4.03 2vjeA1 ALA 465 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 2vjeA1 LYS 466 H -0.23 0.54 -0.18 -0.55 8.42 7.99 2vjeA1 LYS 466 HA -0.16 0.03 0.47 -0.75 4.32 3.91 2vjeA1 LYS 466 HB2 -0.34 0.13 0.18 -0.04 1.87 1.80 2vjeA1 LYS 466 HB3 -0.21 -0.01 -0.03 -0.04 1.79 1.50 2vjeA1 LYS 466 HG2 -0.32 -0.00 0.03 -0.04 1.46 1.13 2vjeA1 LYS 466 HG3 -0.57 -0.04 0.01 -0.04 1.46 0.82 2vjeA1 LYS 466 HD2 -1.81 -0.03 -0.06 -0.04 1.69 -0.26 2vjeA1 LYS 466 HD3 -1.24 0.01 -0.21 -0.04 1.68 0.19 2vjeA1 LYS 466 HE2 -0.26 0.03 -0.02 -0.04 2.99 2.71 2vjeA1 LYS 466 HE3 -0.22 0.02 -0.02 -0.04 2.99 2.73 2vjeA1 LYS 467 H -0.10 0.32 -0.26 -0.55 8.42 7.83 2vjeA1 LYS 467 HA -0.05 0.02 0.43 -0.75 4.32 3.96 2vjeA1 LYS 467 HB2 -0.04 0.13 0.19 -0.04 1.87 2.10 2vjeA1 LYS 467 HB3 -0.03 -0.00 0.00 -0.04 1.79 1.72 2vjeA1 LYS 467 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.41 2vjeA1 LYS 467 HG3 -0.06 0.02 0.04 -0.04 1.46 1.42 2vjeA1 LYS 467 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.49 2vjeA1 LYS 467 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2vjeA1 LYS 467 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.92 2vjeA1 LYS 467 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 2vjeA1 LEU 468 H -0.04 0.35 -0.21 -0.55 8.37 7.92 2vjeA1 LEU 468 HA -0.02 0.03 0.41 -0.75 4.35 4.02 2vjeA1 LEU 468 HB2 -0.02 0.13 0.08 -0.04 1.64 1.80 2vjeA1 LEU 468 HB3 -0.00 0.08 -0.07 -0.04 1.64 1.61 2vjeA1 LEU 468 HG -0.02 0.06 0.04 -0.04 1.64 1.69 2vjeA1 LEU 468 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2vjeA1 LEU 468 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2vjeA1 LYS 469 H -0.04 0.29 -0.32 -0.55 8.42 7.79 2vjeA1 LYS 469 HA -0.01 0.16 0.46 -0.75 4.32 4.18 2vjeA1 LYS 469 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 2vjeA1 LYS 469 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 2vjeA1 LYS 469 HG2 -0.00 0.06 0.03 -0.04 1.46 1.50 2vjeA1 LYS 469 HG3 -0.00 -0.06 -0.12 -0.04 1.46 1.24 2vjeA1 LYS 469 HD2 -0.01 -0.16 -0.08 -0.04 1.69 1.40 2vjeA1 LYS 469 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 2vjeA1 LYS 469 HE2 0.01 0.01 -0.47 -0.04 2.99 2.50 2vjeA1 LYS 469 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2vjeA1 LYS 470 H -0.04 0.58 0.03 -0.55 8.42 8.43 2vjeA1 LYS 470 HA -0.02 0.02 0.41 -0.75 4.32 3.97 2vjeA1 LYS 470 HB2 -0.04 0.04 0.13 -0.04 1.87 1.95 2vjeA1 LYS 470 HB3 -0.03 0.02 0.14 -0.04 1.79 1.88 2vjeA1 LYS 470 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 2vjeA1 LYS 470 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 2vjeA1 LYS 470 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 2vjeA1 LYS 470 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2vjeA1 LYS 470 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2vjeA1 LYS 470 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 2vjeA1 ARG 471 H -0.02 0.54 -0.15 -0.55 8.46 8.28 2vjeA1 ARG 471 HA -0.01 0.05 0.44 -0.75 4.34 4.06 2vjeA1 ARG 471 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 2vjeA1 ARG 471 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.84 2vjeA1 ARG 471 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.55 2vjeA1 ARG 471 HG3 -0.02 0.21 0.11 -0.04 1.67 1.93 2vjeA1 ARG 471 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2vjeA1 ARG 471 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2vjeA1 ASN 472 H -0.01 0.36 -0.96 -0.55 8.53 7.37 2vjeA1 ASN 472 HA -0.00 0.10 0.31 -0.75 4.76 4.42 2vjeA1 ASN 472 HB2 -0.00 -0.01 -0.31 -0.04 2.88 2.51 2vjeA1 ASN 472 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.85 2vjeA1 ASN 472 HD21 0.00 -0.10 0.04 -0.04 7.03 6.94 2vjeA1 ASN 472 HD22 -0.00 0.19 0.08 -0.04 7.74 7.97 2vjeA1 LYS 473 H -0.00 0.34 -0.22 -0.55 8.42 7.99 2vjeA1 LYS 473 HA 0.00 0.06 0.54 -0.75 4.32 4.16 2vjeA1 LYS 473 HB2 0.00 -0.06 0.04 -0.04 1.87 1.81 2vjeA1 LYS 473 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 2vjeA1 LYS 473 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.36 2vjeA1 LYS 473 HG3 -0.01 -0.12 0.00 -0.04 1.46 1.30 2vjeA1 LYS 473 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 2vjeA1 LYS 473 HD3 -0.00 0.09 -0.09 -0.04 1.68 1.64 2vjeA1 LYS 473 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 2vjeA1 LYS 473 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.85 2vjeA1 PRO 474 HA 0.03 0.03 0.58 -0.51 4.44 4.58 2vjeA1 PRO 474 HB2 0.02 -0.01 -0.21 -0.04 2.28 2.03 2vjeA1 PRO 474 HB3 0.01 0.03 -0.11 -0.04 2.02 1.91 2vjeA1 PRO 474 HG2 0.00 0.00 -0.13 -0.04 2.03 1.87 2vjeA1 PRO 474 HG3 0.00 0.04 0.00 -0.04 2.03 2.04 2vjeA1 PRO 474 HD2 0.00 0.02 0.14 -0.04 3.68 3.81 2vjeA1 PRO 474 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 2vjeA1 CYS 475 H 0.08 0.72 0.03 -0.55 8.50 8.78 2vjeA1 CYS 475 HA 0.07 0.12 0.49 -0.75 4.58 4.51 2vjeA1 CYS 475 HB2 0.28 0.15 -0.01 -0.04 2.97 3.34 2vjeA1 CYS 475 HB3 0.12 -0.17 0.10 -0.04 2.97 2.98 2vjeA1 PRO 476 HA -0.01 0.16 0.30 -0.51 4.44 4.37 2vjeA1 PRO 476 HB2 -0.02 -0.02 -0.04 -0.04 2.28 2.16 2vjeA1 PRO 476 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 2vjeA1 PRO 476 HG2 0.00 -0.05 0.04 -0.04 2.03 1.98 2vjeA1 PRO 476 HG3 0.00 0.13 0.06 -0.04 2.03 2.17 2vjeA1 PRO 476 HD2 0.02 -0.03 0.17 -0.04 3.68 3.81 2vjeA1 PRO 476 HD3 0.02 0.27 0.24 -0.04 3.65 4.14 2vjeA1 VAL 477 H -0.06 -0.03 -0.39 -0.55 8.24 7.21 2vjeA1 VAL 477 HA -0.12 0.18 0.41 -0.75 4.13 3.84 2vjeA1 VAL 477 HB -0.56 -0.10 0.04 -0.04 2.12 1.47 2vjeA1 VAL 477 HG13 -0.52 0.02 -0.14 -0.04 0.97 0.29 2vjeA1 VAL 477 HG23 -0.14 0.00 -0.07 -0.04 0.95 0.70 2vjeA1 CYS 478 H -0.06 -0.06 -0.05 -0.55 8.50 7.78 2vjeA1 CYS 478 HA -0.05 0.27 0.77 -0.75 4.58 4.82 2vjeA1 CYS 478 HB2 -0.00 0.05 0.07 -0.04 2.97 3.05 2vjeA1 CYS 478 HB3 0.11 -0.00 -0.08 -0.04 2.97 2.95 2vjeA1 ARG 479 H -0.01 0.20 -0.10 -0.55 8.46 8.00 2vjeA1 ARG 479 HA 0.00 0.21 0.21 -0.75 4.34 4.01 2vjeA1 ARG 479 HB2 -0.02 0.10 -0.30 -0.04 1.90 1.64 2vjeA1 ARG 479 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 2vjeA1 ARG 479 HG2 -0.01 0.05 -0.10 -0.04 1.67 1.57 2vjeA1 ARG 479 HG3 -0.02 0.04 -0.32 -0.04 1.67 1.33 2vjeA1 ARG 479 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 2vjeA1 ARG 479 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.05 2vjeA1 GLN 480 H -0.05 -0.09 -0.49 -0.55 8.47 7.29 2vjeA1 GLN 480 HA -0.03 0.17 0.62 -0.75 4.36 4.37 2vjeA1 GLN 480 HB2 -0.30 -0.11 -0.03 -0.04 2.15 1.66 2vjeA1 GLN 480 HB3 -0.09 0.08 0.05 -0.04 2.02 2.02 2vjeA1 GLN 480 HG2 -0.12 0.09 -0.10 -0.04 2.40 2.23 2vjeA1 GLN 480 HG3 -0.21 -0.04 -0.03 -0.04 2.39 2.06 2vjeA1 GLN 480 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 2vjeA1 GLN 480 HE22 -0.04 -0.00 0.04 -0.04 7.69 7.64 2vjeA1 PRO 481 HA 0.04 0.10 0.48 -0.51 4.44 4.54 2vjeA1 PRO 481 HB2 0.04 -0.02 -0.08 -0.04 2.28 2.18 2vjeA1 PRO 481 HB3 0.03 0.10 0.04 -0.04 2.02 2.14 2vjeA1 PRO 481 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2vjeA1 PRO 481 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 2vjeA1 PRO 481 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 2vjeA1 PRO 481 HD3 -0.00 0.16 0.23 -0.04 3.65 4.00 2vjeA1 ILE 482 H 0.05 0.27 0.10 -0.55 8.25 8.12 2vjeA1 ILE 482 HA 0.09 0.10 0.65 -0.75 4.18 4.26 2vjeA1 ILE 482 HB 0.02 0.09 0.07 -0.04 1.89 2.03 2vjeA1 ILE 482 HG12 0.07 -0.10 -0.16 -0.04 1.49 1.26 2vjeA1 ILE 482 HG13 0.06 -0.04 -0.16 -0.04 1.21 1.03 2vjeA1 ILE 482 HG23 0.01 -0.03 -0.22 -0.04 0.93 0.64 2vjeA1 ILE 482 HD13 0.02 0.06 -0.29 -0.04 0.88 0.62 2vjeA1 GLN 483 H 0.05 0.52 0.37 -0.55 8.47 8.85 2vjeA1 GLN 483 HA 0.03 0.09 0.60 -0.75 4.36 4.32 2vjeA1 GLN 483 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 2vjeA1 GLN 483 HB3 0.02 -0.03 0.04 -0.04 2.02 2.00 2vjeA1 GLN 483 HG2 0.04 0.02 0.01 -0.04 2.40 2.43 2vjeA1 GLN 483 HG3 0.07 0.11 0.08 -0.04 2.39 2.60 2vjeA1 GLN 483 HE21 0.04 -0.03 0.05 -0.04 6.97 6.99 2vjeA1 GLN 483 HE22 0.04 0.07 0.02 -0.04 7.69 7.78 2vjeA1 MET 484 H -0.00 0.32 0.21 -0.55 8.47 8.45 2vjeA1 MET 484 HA 0.01 0.14 0.45 -0.75 4.52 4.36 2vjeA1 MET 484 HB2 0.03 0.02 0.04 -0.04 2.15 2.19 2vjeA1 MET 484 HB3 0.01 0.15 -0.09 -0.04 2.03 2.07 2vjeA1 MET 484 HG2 0.00 -0.07 -0.16 -0.04 2.63 2.36 2vjeA1 MET 484 HG3 0.00 -0.04 -0.27 -0.04 2.56 2.21 2vjeA1 MET 484 HE3 0.02 0.01 -0.13 -0.04 2.10 1.96 2vjeA1 ILE 485 H 0.03 0.20 0.13 -0.55 8.25 8.07 2vjeA1 ILE 485 HA 0.04 0.41 0.97 -0.75 4.18 4.85 2vjeA1 ILE 485 HB 0.03 -0.03 0.06 -0.04 1.89 1.91 2vjeA1 ILE 485 HG12 -0.02 -0.04 -0.15 -0.04 1.49 1.24 2vjeA1 ILE 485 HG13 -0.08 -0.01 -0.29 -0.04 1.21 0.78 2vjeA1 ILE 485 HG23 0.10 -0.01 -0.26 -0.04 0.93 0.73 2vjeA1 ILE 485 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.67 2vjeA1 VAL 486 H 0.07 0.62 0.21 -0.55 8.24 8.59 2vjeA1 VAL 486 HA 0.04 0.16 0.93 -0.75 4.13 4.50 2vjeA1 VAL 486 HB -0.00 -0.04 0.04 -0.04 2.12 2.07 2vjeA1 VAL 486 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 2vjeA1 VAL 486 HG23 0.01 0.01 -0.22 -0.04 0.95 0.70 2vjeA1 LEU 487 H -0.29 0.18 0.12 -0.55 8.37 7.83 2vjeA1 LEU 487 HA -0.44 0.13 0.76 -0.75 4.35 4.04 2vjeA1 LEU 487 HB2 -1.25 -0.01 0.16 -0.04 1.64 0.50 2vjeA1 LEU 487 HB3 -0.64 0.01 0.15 -0.04 1.64 1.11 2vjeA1 LEU 487 HG -1.42 -0.08 0.04 -0.04 1.64 0.14 2vjeA1 LEU 487 HD13 -0.45 0.00 -0.02 -0.04 0.93 0.42 2vjeA1 LEU 487 HD23 -0.61 0.02 -0.05 -0.04 0.89 0.21 2vjeA1 THR 488 H -0.29 0.71 0.39 -0.55 8.28 8.53 2vjeA1 THR 488 HA -0.22 0.11 0.72 -0.75 4.39 4.24 2vjeA1 THR 488 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 2vjeA1 THR 488 HG23 0.10 0.01 -0.14 -0.04 1.22 1.15 2vjeA1 TYR 489 H -0.10 0.20 0.19 -0.55 8.29 8.03 2vjeA1 TYR 489 HA -0.56 0.13 0.88 -0.75 4.56 4.26 2vjeA1 TYR 489 HB2 -0.13 0.02 0.11 -0.04 3.06 3.01 2vjeA1 TYR 489 HB3 -0.16 -0.04 0.00 -0.04 2.98 2.74 2vjeA1 TYR 489 HD2 -0.16 0.01 0.00 -0.04 7.15 6.96 2vjeA1 TYR 489 HE2 -0.13 0.00 -0.03 -0.04 6.85 6.64 2vjeA1 PHE 490 H -0.38 0.11 0.01 -0.55 8.34 7.52 2vjeA1 PHE 490 HA 0.05 0.26 0.83 -0.75 4.62 5.01 2vjeA1 PHE 490 HB2 0.02 0.02 0.16 -0.04 3.15 3.32 2vjeA1 PHE 490 HB3 0.02 0.06 0.02 -0.04 3.06 3.12 2vjeA1 PHE 490 HD2 0.01 0.01 -0.13 -0.04 7.28 7.14 2vjeA1 PHE 490 HE2 -0.00 -0.03 -0.06 -0.04 7.38 7.24 2vjeA1 PHE 490 HZ -0.01 0.07 -0.25 -0.04 7.32 7.10 2vjeA1 PRO 491 HA 0.03 0.04 -0.15 -0.51 4.44 3.85 2vjeA1 PRO 491 HB2 -0.02 0.06 0.00 -0.04 2.28 2.28 2vjeA1 PRO 491 HB3 0.01 0.01 -0.09 -0.04 2.02 1.90 2vjeA1 PRO 491 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 2vjeA1 PRO 491 HG3 0.04 0.08 -0.03 -0.04 2.03 2.08 2vjeA1 PRO 491 HD2 0.07 0.14 -0.12 -0.04 3.68 3.73 2vjeA1 PRO 491 HD3 0.11 0.13 -0.18 -0.04 3.65 3.67