============================================================================= 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 23 0.900 46.295 20.945 38.272 -99.200 -91.000 HIS 28 0.900 50.070 24.854 36.984 -99.200 -91.000 PHE 33 1.000 53.489 17.772 51.655 -99.200 -91.000 HIS 34 0.900 52.880 25.138 56.585 -99.200 -91.000 PHE 60 1.000 61.471 14.254 49.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vjeD1 ASP 429 HA 0.00 -0.00 0.12 -0.75 4.63 4.00 2vjeD1 CYS 430 H 0.00 0.19 0.08 -0.55 8.50 8.23 2vjeD1 CYS 430 HA 0.01 0.03 0.17 -0.75 4.58 4.03 2vjeD1 CYS 430 HB2 0.01 0.06 0.12 -0.04 2.97 3.12 2vjeD1 CYS 430 HB3 0.01 0.00 0.15 -0.04 2.97 3.09 2vjeD1 GLN 431 H 0.01 0.13 0.22 -0.55 8.47 8.28 2vjeD1 GLN 431 HA 0.01 0.17 0.19 -0.75 4.36 3.98 2vjeD1 GLN 431 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 2vjeD1 GLN 431 HB3 0.01 0.12 0.13 -0.04 2.02 2.23 2vjeD1 GLN 431 HG2 0.01 -0.09 0.12 -0.04 2.40 2.40 2vjeD1 GLN 431 HG3 0.01 0.01 -0.13 -0.04 2.39 2.23 2vjeD1 GLN 431 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2vjeD1 GLN 431 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2vjeD1 ASN 432 H 0.01 0.07 -0.10 -0.55 8.53 7.97 2vjeD1 ASN 432 HA 0.01 0.12 0.54 -0.75 4.76 4.67 2vjeD1 ASN 432 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 2vjeD1 ASN 432 HB3 0.02 0.06 0.08 -0.04 2.79 2.91 2vjeD1 ASN 432 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2vjeD1 ASN 432 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2vjeD1 LEU 433 H 0.01 0.21 -0.19 -0.55 8.37 7.84 2vjeD1 LEU 433 HA 0.01 0.09 0.46 -0.75 4.35 4.15 2vjeD1 LEU 433 HB2 0.00 0.16 0.05 -0.04 1.64 1.82 2vjeD1 LEU 433 HB3 0.00 -0.00 0.06 -0.04 1.64 1.66 2vjeD1 LEU 433 HG 0.01 -0.08 0.04 -0.04 1.64 1.57 2vjeD1 LEU 433 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2vjeD1 LEU 433 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 2vjeD1 LEU 434 H 0.01 0.30 -0.65 -0.55 8.37 7.47 2vjeD1 LEU 434 HA 0.00 0.11 0.70 -0.75 4.35 4.41 2vjeD1 LEU 434 HB2 0.00 0.17 0.08 -0.04 1.64 1.86 2vjeD1 LEU 434 HB3 0.00 -0.05 0.08 -0.04 1.64 1.64 2vjeD1 LEU 434 HG 0.00 -0.03 -0.10 -0.04 1.64 1.47 2vjeD1 LEU 434 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2vjeD1 LEU 434 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2vjeD1 LYS 435 H 0.01 0.31 -0.21 -0.55 8.42 7.97 2vjeD1 LYS 435 HA 0.00 0.08 0.55 -0.75 4.32 4.21 2vjeD1 LYS 435 HB2 0.01 0.10 0.11 -0.04 1.87 2.04 2vjeD1 LYS 435 HB3 0.01 0.04 0.07 -0.04 1.79 1.86 2vjeD1 LYS 435 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2vjeD1 LYS 435 HG3 0.01 -0.01 0.10 -0.04 1.46 1.51 2vjeD1 LYS 435 HD2 0.01 0.00 0.09 -0.04 1.69 1.75 2vjeD1 LYS 435 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 2vjeD1 LYS 435 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2vjeD1 LYS 435 HE3 0.01 -0.09 -0.04 -0.04 2.99 2.83 2vjeD1 PRO 436 HA 0.00 0.04 0.37 -0.51 4.44 4.34 2vjeD1 PRO 436 HB2 0.00 0.03 -0.12 -0.04 2.28 2.16 2vjeD1 PRO 436 HB3 0.00 -0.09 -0.28 -0.04 2.02 1.61 2vjeD1 PRO 436 HG2 0.00 0.10 0.02 -0.04 2.03 2.11 2vjeD1 PRO 436 HG3 0.00 0.03 -0.03 -0.04 2.03 1.99 2vjeD1 PRO 436 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 2vjeD1 PRO 436 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 2vjeD1 CYS 437 H 0.01 0.87 0.24 -0.55 8.50 9.07 2vjeD1 CYS 437 HA 0.02 0.10 0.40 -0.75 4.58 4.35 2vjeD1 CYS 437 HB2 0.02 0.09 0.07 -0.04 2.97 3.11 2vjeD1 CYS 437 HB3 0.02 -0.15 0.23 -0.04 2.97 3.03 2vjeD1 SER 438 H 0.01 0.56 0.38 -0.55 8.46 8.87 2vjeD1 SER 438 HA 0.01 0.17 0.41 -0.75 4.49 4.32 2vjeD1 SER 438 HB2 0.00 -0.00 0.16 -0.04 3.95 4.08 2vjeD1 SER 438 HB3 0.01 0.06 0.20 -0.04 3.93 4.16 2vjeD1 LEU 439 H 0.01 -0.22 -0.46 -0.55 8.37 7.16 2vjeD1 LEU 439 HA 0.01 0.32 0.93 -0.75 4.35 4.85 2vjeD1 LEU 439 HB2 0.02 -0.24 0.12 -0.04 1.64 1.51 2vjeD1 LEU 439 HB3 0.02 0.08 -0.01 -0.04 1.64 1.68 2vjeD1 LEU 439 HG 0.01 -0.08 -0.12 -0.04 1.64 1.41 2vjeD1 LEU 439 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 2vjeD1 LEU 439 HD23 0.00 0.07 -0.06 -0.04 0.89 0.86 2vjeD1 CYS 440 H 0.02 -0.13 0.08 -0.55 8.50 7.93 2vjeD1 CYS 440 HA 0.01 0.23 0.44 -0.75 4.58 4.51 2vjeD1 CYS 440 HB2 0.01 0.11 0.07 -0.04 2.97 3.12 2vjeD1 CYS 440 HB3 0.04 -0.01 0.07 -0.04 2.97 3.03 2vjeD1 GLU 441 H 0.01 0.13 -0.09 -0.55 8.60 8.11 2vjeD1 GLU 441 HA 0.01 0.18 0.18 -0.75 4.29 3.90 2vjeD1 GLU 441 HB2 0.00 0.17 -0.17 -0.04 2.09 2.05 2vjeD1 GLU 441 HB3 0.00 -0.03 0.13 -0.04 1.99 2.04 2vjeD1 GLU 441 HG2 0.00 0.04 -0.13 -0.04 2.34 2.22 2vjeD1 GLU 441 HG3 0.01 0.01 -0.57 -0.04 2.34 1.74 2vjeD1 LYS 442 H 0.00 -0.21 -0.30 -0.55 8.42 7.36 2vjeD1 LYS 442 HA -0.00 0.24 0.79 -0.75 4.32 4.59 2vjeD1 LYS 442 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 2vjeD1 LYS 442 HB3 -0.01 0.15 -0.14 -0.04 1.79 1.75 2vjeD1 LYS 442 HG2 -0.02 -0.19 -0.17 -0.04 1.46 1.04 2vjeD1 LYS 442 HG3 -0.03 -0.05 -0.10 -0.04 1.46 1.24 2vjeD1 LYS 442 HD2 -0.01 0.11 -0.04 -0.04 1.69 1.71 2vjeD1 LYS 442 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2vjeD1 LYS 442 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2vjeD1 LYS 442 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.95 2vjeD1 ARG 443 H 0.00 -0.02 0.16 -0.55 8.46 8.05 2vjeD1 ARG 443 HA -0.00 0.31 0.79 -0.75 4.34 4.68 2vjeD1 ARG 443 HB2 0.01 -0.22 0.10 -0.04 1.90 1.75 2vjeD1 ARG 443 HB3 0.01 0.07 0.16 -0.04 1.80 2.00 2vjeD1 ARG 443 HG2 -0.02 0.16 0.05 -0.04 1.67 1.82 2vjeD1 ARG 443 HG3 -0.03 -0.02 -0.36 -0.04 1.67 1.22 2vjeD1 ARG 443 HD2 -0.00 -0.20 0.02 -0.04 3.22 3.00 2vjeD1 ARG 443 HD3 -0.02 0.02 0.04 -0.04 3.22 3.22 2vjeD1 PRO 444 HA 0.00 0.22 0.42 -0.51 4.44 4.58 2vjeD1 PRO 444 HB2 -0.02 0.10 -0.09 -0.04 2.28 2.23 2vjeD1 PRO 444 HB3 -0.00 0.12 0.04 -0.04 2.02 2.14 2vjeD1 PRO 444 HG2 -0.02 -0.07 0.05 -0.04 2.03 1.95 2vjeD1 PRO 444 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 2vjeD1 PRO 444 HD2 0.00 0.01 0.25 -0.04 3.68 3.91 2vjeD1 PRO 444 HD3 0.00 0.23 0.16 -0.04 3.65 4.00 2vjeD1 ARG 445 H -0.00 0.45 0.01 -0.55 8.46 8.36 2vjeD1 ARG 445 HA 0.01 -0.10 0.21 -0.75 4.34 3.71 2vjeD1 ARG 445 HB2 0.00 0.18 0.13 -0.04 1.90 2.16 2vjeD1 ARG 445 HB3 0.01 -0.05 -0.14 -0.04 1.80 1.57 2vjeD1 ARG 445 HG2 0.01 -0.26 -0.45 -0.04 1.67 0.93 2vjeD1 ARG 445 HG3 0.01 0.13 -0.33 -0.04 1.67 1.44 2vjeD1 ARG 445 HD2 0.01 0.16 -0.01 -0.04 3.22 3.34 2vjeD1 ARG 445 HD3 0.02 -0.12 -0.12 -0.04 3.22 2.96 2vjeD1 ASP 446 H 0.00 0.11 0.20 -0.55 8.40 8.16 2vjeD1 ASP 446 HA -0.08 0.30 0.93 -0.75 4.63 5.03 2vjeD1 ASP 446 HB2 -0.27 0.13 0.28 -0.04 2.71 2.81 2vjeD1 ASP 446 HB3 -0.13 0.08 -0.09 -0.04 2.70 2.52 2vjeD1 GLY 447 H 0.03 0.52 0.06 -0.55 8.43 8.50 2vjeD1 GLY 447 HA2 0.19 0.28 0.86 -0.51 4.01 4.84 2vjeD1 GLY 447 HA3 0.12 -0.02 -0.23 -0.51 4.01 3.37 2vjeD1 ASN 448 H 0.05 0.62 0.21 -0.55 8.53 8.86 2vjeD1 ASN 448 HA 0.01 0.10 0.67 -0.75 4.76 4.79 2vjeD1 ASN 448 HB2 -0.02 0.01 -0.07 -0.04 2.88 2.76 2vjeD1 ASN 448 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.71 2vjeD1 ASN 448 HD21 -0.04 0.02 -0.19 -0.04 7.03 6.77 2vjeD1 ASN 448 HD22 -0.03 0.01 -0.15 -0.04 7.74 7.52 2vjeD1 ILE 449 H -0.00 0.58 0.32 -0.55 8.25 8.60 2vjeD1 ILE 449 HA -0.02 0.18 0.87 -0.75 4.18 4.45 2vjeD1 ILE 449 HB 0.04 -0.01 0.31 -0.04 1.89 2.18 2vjeD1 ILE 449 HG12 0.00 0.05 -0.03 -0.04 1.49 1.47 2vjeD1 ILE 449 HG13 0.02 0.05 0.00 -0.04 1.21 1.25 2vjeD1 ILE 449 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 2vjeD1 ILE 449 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2vjeD1 ILE 450 H -0.07 0.75 0.37 -0.55 8.25 8.75 2vjeD1 ILE 450 HA -0.33 0.21 0.84 -0.75 4.18 4.15 2vjeD1 ILE 450 HB -0.04 0.01 0.04 -0.04 1.89 1.86 2vjeD1 ILE 450 HG12 -0.09 0.06 -0.28 -0.04 1.49 1.15 2vjeD1 ILE 450 HG13 -0.07 -0.13 -0.56 -0.04 1.21 0.40 2vjeD1 ILE 450 HG23 -0.04 0.00 -0.23 -0.04 0.93 0.62 2vjeD1 ILE 450 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 2vjeD1 HIS 451 H -0.37 0.69 0.17 -0.55 8.41 8.35 2vjeD1 HIS 451 HA 0.02 0.04 0.77 -0.75 4.63 4.70 2vjeD1 HIS 451 HB2 0.02 -0.05 0.03 -0.04 3.26 3.23 2vjeD1 HIS 451 HB3 0.03 0.40 0.05 -0.04 3.20 3.63 2vjeD1 HIS 451 HD2 0.06 0.04 -0.26 -0.04 6.97 6.77 2vjeD1 HIS 451 HE1 0.04 -0.03 -0.27 -0.04 7.75 7.45 2vjeD1 GLY 452 H 0.07 0.16 0.07 -0.55 8.43 8.18 2vjeD1 GLY 452 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 2vjeD1 GLY 452 HA3 0.06 0.02 0.61 -0.51 4.01 4.20 2vjeD1 ARG 453 H 0.05 0.16 0.26 -0.55 8.46 8.38 2vjeD1 ARG 453 HA 0.01 0.18 0.72 -0.75 4.34 4.51 2vjeD1 ARG 453 HB2 0.02 -0.01 0.07 -0.04 1.90 1.95 2vjeD1 ARG 453 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 2vjeD1 ARG 453 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 2vjeD1 ARG 453 HG3 0.02 -0.06 -0.09 -0.04 1.67 1.49 2vjeD1 ARG 453 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2vjeD1 ARG 453 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2vjeD1 THR 454 H 0.09 0.31 0.00 -0.55 8.28 8.14 2vjeD1 THR 454 HA -0.01 0.23 0.89 -0.75 4.39 4.74 2vjeD1 THR 454 HB 0.02 -0.00 0.13 -0.04 4.32 4.43 2vjeD1 THR 454 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 2vjeD1 GLY 455 H -0.11 0.32 0.20 -0.55 8.43 8.29 2vjeD1 GLY 455 HA2 -0.44 0.30 0.76 -0.51 4.01 4.12 2vjeD1 GLY 455 HA3 -0.15 -0.01 0.18 -0.51 4.01 3.51 2vjeD1 HIS 456 H -0.04 0.54 0.30 -0.55 8.41 8.67 2vjeD1 HIS 456 HA 0.03 0.19 0.88 -0.75 4.63 4.97 2vjeD1 HIS 456 HB2 0.10 -0.02 0.17 -0.04 3.26 3.47 2vjeD1 HIS 456 HB3 0.05 -0.02 -0.00 -0.04 3.20 3.18 2vjeD1 HIS 456 HD2 0.04 0.02 0.02 -0.04 6.97 7.01 2vjeD1 HIS 456 HE1 0.04 0.04 -0.09 -0.04 7.75 7.70 2vjeD1 LEU 457 H 0.07 0.27 0.01 -0.55 8.37 8.16 2vjeD1 LEU 457 HA 0.03 0.20 0.88 -0.75 4.35 4.70 2vjeD1 LEU 457 HB2 -0.00 -0.03 -0.14 -0.04 1.64 1.43 2vjeD1 LEU 457 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 2vjeD1 LEU 457 HG 0.00 0.06 -0.10 -0.04 1.64 1.56 2vjeD1 LEU 457 HD13 -0.00 0.03 -0.42 -0.04 0.93 0.49 2vjeD1 LEU 457 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.78 2vjeD1 VAL 458 H 0.05 0.15 0.09 -0.55 8.24 7.98 2vjeD1 VAL 458 HA 0.03 0.29 0.83 -0.75 4.13 4.53 2vjeD1 VAL 458 HB 0.02 0.04 0.14 -0.04 2.12 2.29 2vjeD1 VAL 458 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 2vjeD1 VAL 458 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.81 2vjeD1 THR 459 H 0.03 0.27 0.23 -0.55 8.28 8.26 2vjeD1 THR 459 HA 0.02 0.01 1.02 -0.75 4.39 4.69 2vjeD1 THR 459 HB 0.02 -0.13 0.10 -0.04 4.32 4.28 2vjeD1 THR 459 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 2vjeD1 CYS 460 H 0.04 0.01 0.20 -0.55 8.50 8.20 2vjeD1 CYS 460 HA 0.05 0.01 0.87 -0.75 4.58 4.75 2vjeD1 CYS 460 HB2 0.07 0.03 0.22 -0.04 2.97 3.25 2vjeD1 CYS 460 HB3 0.04 0.16 0.07 -0.04 2.97 3.19 2vjeD1 PHE 461 H 0.18 0.24 0.11 -0.55 8.34 8.32 2vjeD1 PHE 461 HA -0.02 0.11 0.39 -0.75 4.62 4.35 2vjeD1 PHE 461 HB2 -0.06 0.13 0.02 -0.04 3.15 3.19 2vjeD1 PHE 461 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.10 2vjeD1 PHE 461 HD2 -0.01 0.03 -0.17 -0.04 7.28 7.09 2vjeD1 PHE 461 HE2 -0.00 0.09 -0.28 -0.04 7.38 7.15 2vjeD1 PHE 461 HZ 0.00 0.08 -0.03 -0.04 7.32 7.33 2vjeD1 HIS 462 H 0.20 0.10 -0.03 -0.55 8.41 8.13 2vjeD1 HIS 462 HA -0.15 0.14 0.39 -0.75 4.63 4.25 2vjeD1 HIS 462 HB2 0.01 0.07 0.09 -0.04 3.26 3.40 2vjeD1 HIS 462 HB3 -0.00 -0.11 0.08 -0.04 3.20 3.13 2vjeD1 HIS 462 HD2 -0.02 -0.08 -0.21 -0.04 6.97 6.62 2vjeD1 HIS 462 HE1 -0.02 0.05 -0.03 -0.04 7.75 7.71 2vjeD1 CYS 463 H 0.08 -0.01 -0.28 -0.55 8.50 7.75 2vjeD1 CYS 463 HA -0.09 0.15 0.47 -0.75 4.58 4.36 2vjeD1 CYS 463 HB2 0.03 -0.10 0.10 -0.04 2.97 2.96 2vjeD1 CYS 463 HB3 0.01 0.10 0.01 -0.04 2.97 3.04 2vjeD1 ALA 464 H -0.04 0.43 -0.17 -0.55 8.40 8.08 2vjeD1 ALA 464 HA -0.04 0.05 0.50 -0.75 4.34 4.09 2vjeD1 ALA 464 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 2vjeD1 ARG 465 H -0.30 0.63 -0.07 -0.55 8.46 8.16 2vjeD1 ARG 465 HA -0.20 0.04 0.48 -0.75 4.34 3.90 2vjeD1 ARG 465 HB2 -0.41 0.09 0.11 -0.04 1.90 1.64 2vjeD1 ARG 465 HB3 -0.28 -0.00 -0.04 -0.04 1.80 1.45 2vjeD1 ARG 465 HG2 -0.39 0.01 0.02 -0.04 1.67 1.26 2vjeD1 ARG 465 HG3 -0.78 -0.03 -0.00 -0.04 1.67 0.81 2vjeD1 ARG 465 HD2 -2.21 -0.03 -0.09 -0.04 3.22 0.85 2vjeD1 ARG 465 HD3 -0.97 -0.03 -0.17 -0.04 3.22 2.01 2vjeD1 ARG 466 H -0.24 0.35 -0.25 -0.55 8.46 7.77 2vjeD1 ARG 466 HA -0.15 0.04 0.47 -0.75 4.34 3.95 2vjeD1 ARG 466 HB2 -0.16 0.04 0.17 -0.04 1.90 1.90 2vjeD1 ARG 466 HB3 -0.11 -0.00 -0.02 -0.04 1.80 1.63 2vjeD1 ARG 466 HG2 -0.48 0.12 0.08 -0.04 1.67 1.35 2vjeD1 ARG 466 HG3 -0.33 -0.07 -0.01 -0.04 1.67 1.22 2vjeD1 ARG 466 HD2 -0.10 0.01 0.00 -0.04 3.22 3.09 2vjeD1 ARG 466 HD3 -0.15 0.00 0.02 -0.04 3.22 3.05 2vjeD1 LEU 467 H -0.09 0.48 -0.17 -0.55 8.37 8.05 2vjeD1 LEU 467 HA -0.04 0.02 0.43 -0.75 4.35 4.00 2vjeD1 LEU 467 HB2 -0.04 0.10 0.15 -0.04 1.64 1.81 2vjeD1 LEU 467 HB3 -0.02 0.03 -0.09 -0.04 1.64 1.51 2vjeD1 LEU 467 HG -0.04 0.14 0.07 -0.04 1.64 1.77 2vjeD1 LEU 467 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2vjeD1 LEU 467 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 2vjeD1 LYS 468 H -0.07 0.45 -0.19 -0.55 8.42 8.06 2vjeD1 LYS 468 HA -0.02 0.10 0.36 -0.75 4.32 4.01 2vjeD1 LYS 468 HB2 -0.05 -0.00 0.05 -0.04 1.87 1.83 2vjeD1 LYS 468 HB3 -0.06 0.05 0.11 -0.04 1.79 1.84 2vjeD1 LYS 468 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.32 2vjeD1 LYS 468 HG3 -0.01 0.03 -0.06 -0.04 1.46 1.38 2vjeD1 LYS 468 HD2 -0.02 -0.12 -0.19 -0.04 1.69 1.31 2vjeD1 LYS 468 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.52 2vjeD1 LYS 468 HE2 0.00 0.08 -0.45 -0.04 2.99 2.58 2vjeD1 LYS 468 HE3 -0.00 -0.05 -0.13 -0.04 2.99 2.77 2vjeD1 LYS 469 H -0.07 0.57 -0.08 -0.55 8.42 8.28 2vjeD1 LYS 469 HA -0.04 0.00 0.40 -0.75 4.32 3.93 2vjeD1 LYS 469 HB2 -0.07 0.01 0.13 -0.04 1.87 1.90 2vjeD1 LYS 469 HB3 -0.07 0.10 0.14 -0.04 1.79 1.93 2vjeD1 LYS 469 HG2 -0.04 0.02 -0.13 -0.04 1.46 1.28 2vjeD1 LYS 469 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 2vjeD1 LYS 469 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.54 2vjeD1 LYS 469 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.56 2vjeD1 LYS 469 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2vjeD1 LYS 469 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 2vjeD1 ALA 470 H -0.04 0.44 -0.34 -0.55 8.40 7.91 2vjeD1 ALA 470 HA -0.02 0.01 0.46 -0.75 4.34 4.04 2vjeD1 ALA 470 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 2vjeD1 GLY 471 H -0.02 0.55 -0.49 -0.55 8.43 7.92 2vjeD1 GLY 471 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 2vjeD1 GLY 471 HA3 -0.01 -0.02 0.49 -0.51 4.01 3.96 2vjeD1 ALA 472 H -0.02 0.33 -0.16 -0.55 8.40 8.00 2vjeD1 ALA 472 HA -0.01 0.03 0.50 -0.75 4.34 4.11 2vjeD1 ALA 472 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.36 2vjeD1 SER 473 H -0.00 0.07 0.06 -0.55 8.46 8.04 2vjeD1 SER 473 HA 0.02 0.09 0.68 -0.75 4.49 4.52 2vjeD1 SER 473 HB2 0.00 0.06 -0.47 -0.04 3.95 3.50 2vjeD1 SER 473 HB3 0.00 0.01 -0.11 -0.04 3.93 3.80 2vjeD1 CYS 474 H 0.06 0.77 0.03 -0.55 8.50 8.81 2vjeD1 CYS 474 HA 0.06 0.11 0.33 -0.75 4.58 4.32 2vjeD1 CYS 474 HB2 0.29 0.16 0.01 -0.04 2.97 3.39 2vjeD1 CYS 474 HB3 0.05 -0.24 0.09 -0.04 2.97 2.83 2vjeD1 PRO 475 HA -0.02 0.17 0.44 -0.51 4.44 4.52 2vjeD1 PRO 475 HB2 -0.03 0.04 -0.04 -0.04 2.28 2.21 2vjeD1 PRO 475 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 2vjeD1 PRO 475 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.97 2vjeD1 PRO 475 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 2vjeD1 PRO 475 HD2 0.03 -0.00 0.21 -0.04 3.68 3.87 2vjeD1 PRO 475 HD3 0.01 0.26 0.14 -0.04 3.65 4.01 2vjeD1 ILE 476 H -0.11 -0.03 -0.25 -0.55 8.25 7.31 2vjeD1 ILE 476 HA -0.13 0.23 0.68 -0.75 4.18 4.20 2vjeD1 ILE 476 HB -0.93 -0.08 0.05 -0.04 1.89 0.88 2vjeD1 ILE 476 HG12 -0.13 -0.09 -0.05 -0.04 1.49 1.18 2vjeD1 ILE 476 HG13 -0.18 -0.02 -0.04 -0.04 1.21 0.93 2vjeD1 ILE 476 HG23 -0.32 0.02 -0.10 -0.04 0.93 0.49 2vjeD1 ILE 476 HD13 -0.06 0.04 -0.09 -0.04 0.88 0.73 2vjeD1 CYS 477 H -0.14 -0.08 -0.08 -0.55 8.50 7.65 2vjeD1 CYS 477 HA -0.08 0.31 0.82 -0.75 4.58 4.87 2vjeD1 CYS 477 HB2 -0.05 0.06 0.07 -0.04 2.97 3.02 2vjeD1 CYS 477 HB3 -0.04 0.00 -0.12 -0.04 2.97 2.77 2vjeD1 LYS 478 H -0.05 0.28 -0.07 -0.55 8.42 8.01 2vjeD1 LYS 478 HA -0.02 0.15 0.18 -0.75 4.32 3.87 2vjeD1 LYS 478 HB2 -0.03 0.12 -0.12 -0.04 1.87 1.79 2vjeD1 LYS 478 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.77 2vjeD1 LYS 478 HG2 -0.04 -0.03 -0.47 -0.04 1.46 0.88 2vjeD1 LYS 478 HG3 -0.03 -0.01 -0.15 -0.04 1.46 1.23 2vjeD1 LYS 478 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.50 2vjeD1 LYS 478 HD3 -0.03 0.22 -0.12 -0.04 1.68 1.71 2vjeD1 LYS 478 HE2 -0.03 0.06 -0.16 -0.04 2.99 2.82 2vjeD1 LYS 478 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.80 2vjeD1 LYS 479 H -0.11 -0.09 -0.56 -0.55 8.42 7.11 2vjeD1 LYS 479 HA -0.05 0.13 0.65 -0.75 4.32 4.30 2vjeD1 LYS 479 HB2 -0.45 -0.10 -0.03 -0.04 1.87 1.25 2vjeD1 LYS 479 HB3 -0.11 0.06 0.03 -0.04 1.79 1.73 2vjeD1 LYS 479 HG2 -0.11 0.04 0.00 -0.04 1.46 1.36 2vjeD1 LYS 479 HG3 -0.20 0.06 -0.07 -0.04 1.46 1.20 2vjeD1 LYS 479 HD2 -0.58 -0.04 -0.03 -0.04 1.69 1.00 2vjeD1 LYS 479 HD3 -0.15 0.00 -0.02 -0.04 1.68 1.47 2vjeD1 LYS 479 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2vjeD1 LYS 479 HE3 -0.07 0.02 -0.01 -0.04 2.99 2.89 2vjeD1 GLU 480 H 0.01 0.10 0.13 -0.55 8.60 8.30 2vjeD1 GLU 480 HA 0.03 0.11 0.43 -0.75 4.29 4.10 2vjeD1 GLU 480 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 2vjeD1 GLU 480 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 2vjeD1 GLU 480 HG2 0.02 0.11 -0.17 -0.04 2.34 2.27 2vjeD1 GLU 480 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 2vjeD1 ILE 481 H 0.04 0.28 0.12 -0.55 8.25 8.14 2vjeD1 ILE 481 HA 0.09 0.08 0.56 -0.75 4.18 4.15 2vjeD1 ILE 481 HB 0.01 0.08 0.09 -0.04 1.89 2.03 2vjeD1 ILE 481 HG12 0.08 -0.10 -0.19 -0.04 1.49 1.23 2vjeD1 ILE 481 HG13 0.04 0.04 -0.04 -0.04 1.21 1.21 2vjeD1 ILE 481 HG23 0.01 -0.04 -0.17 -0.04 0.93 0.69 2vjeD1 ILE 481 HD13 0.01 0.03 -0.36 -0.04 0.88 0.52 2vjeD1 GLN 482 H 0.05 0.57 0.43 -0.55 8.47 8.98 2vjeD1 GLN 482 HA 0.02 0.12 0.65 -0.75 4.36 4.40 2vjeD1 GLN 482 HB2 0.03 0.07 0.12 -0.04 2.15 2.33 2vjeD1 GLN 482 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 2vjeD1 GLN 482 HG2 0.03 0.04 -0.01 -0.04 2.40 2.43 2vjeD1 GLN 482 HG3 0.06 0.05 0.02 -0.04 2.39 2.48 2vjeD1 GLN 482 HE21 0.03 -0.00 0.02 -0.04 6.97 6.97 2vjeD1 GLN 482 HE22 0.03 0.04 0.00 -0.04 7.69 7.72 2vjeD1 LEU 483 H 0.00 0.32 0.15 -0.55 8.37 8.30 2vjeD1 LEU 483 HA 0.02 0.12 0.71 -0.75 4.35 4.44 2vjeD1 LEU 483 HB2 0.01 0.13 -0.28 -0.04 1.64 1.46 2vjeD1 LEU 483 HB3 0.00 -0.07 -0.09 -0.04 1.64 1.43 2vjeD1 LEU 483 HG 0.03 -0.04 -0.33 -0.04 1.64 1.25 2vjeD1 LEU 483 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.91 2vjeD1 LEU 483 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 2vjeD1 VAL 484 H 0.04 0.26 0.13 -0.55 8.24 8.12 2vjeD1 VAL 484 HA 0.05 0.37 0.94 -0.75 4.13 4.74 2vjeD1 VAL 484 HB -0.03 -0.01 0.06 -0.04 2.12 2.10 2vjeD1 VAL 484 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.70 2vjeD1 VAL 484 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.63 2vjeD1 ILE 485 H 0.10 0.50 0.22 -0.55 8.25 8.52 2vjeD1 ILE 485 HA 0.15 0.22 1.03 -0.75 4.18 4.83 2vjeD1 ILE 485 HB -0.01 0.06 0.03 -0.04 1.89 1.92 2vjeD1 ILE 485 HG12 0.01 0.02 -0.03 -0.04 1.49 1.44 2vjeD1 ILE 485 HG13 -0.02 -0.07 -0.29 -0.04 1.21 0.79 2vjeD1 ILE 485 HG23 0.03 0.01 -0.19 -0.04 0.93 0.74 2vjeD1 ILE 485 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.72 2vjeD1 LYS 486 H -0.38 0.18 0.16 -0.55 8.42 7.83 2vjeD1 LYS 486 HA -0.45 0.25 0.99 -0.75 4.32 4.35 2vjeD1 LYS 486 HB2 -1.90 -0.05 0.10 -0.04 1.87 -0.02 2vjeD1 LYS 486 HB3 -0.55 0.01 0.17 -0.04 1.79 1.37 2vjeD1 LYS 486 HG2 -0.94 0.07 -0.18 -0.04 1.46 0.37 2vjeD1 LYS 486 HG3 -0.55 -0.04 0.08 -0.04 1.46 0.90 2vjeD1 LYS 486 HD2 -0.42 -0.06 0.01 -0.04 1.69 1.18 2vjeD1 LYS 486 HD3 -0.23 0.02 -0.00 -0.04 1.68 1.43 2vjeD1 LYS 486 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2vjeD1 LYS 486 HE3 -0.26 0.05 -0.03 -0.04 2.99 2.70 2vjeD1 VAL 487 H -0.28 0.67 0.32 -0.55 8.24 8.40 2vjeD1 VAL 487 HA -0.12 0.14 0.77 -0.75 4.13 4.17 2vjeD1 VAL 487 HB -0.06 -0.02 -0.11 -0.04 2.12 1.89 2vjeD1 VAL 487 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 2vjeD1 VAL 487 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.63 2vjeD1 PHE 488 H 0.11 0.22 0.16 -0.55 8.34 8.27 2vjeD1 PHE 488 HA -0.03 0.13 0.84 -0.75 4.62 4.80 2vjeD1 PHE 488 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.14 2vjeD1 PHE 488 HB3 -0.03 0.06 -0.04 -0.04 3.06 3.02 2vjeD1 PHE 488 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.20 2vjeD1 PHE 488 HE2 -0.08 0.00 -0.04 -0.04 7.38 7.22 2vjeD1 PHE 488 HZ -0.08 -0.03 -0.05 -0.04 7.32 7.12 2vjeD1 ILE 489 H 0.07 0.17 0.09 -0.55 8.25 8.03 2vjeD1 ILE 489 HA 0.04 0.08 0.68 -0.75 4.18 4.22 2vjeD1 ILE 489 HB 0.02 -0.00 0.08 -0.04 1.89 1.95 2vjeD1 ILE 489 HG12 0.00 0.01 -0.10 -0.04 1.49 1.36 2vjeD1 ILE 489 HG13 -0.01 -0.09 -0.16 -0.04 1.21 0.92 2vjeD1 ILE 489 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 2vjeD1 ILE 489 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.82 2vjeD1 ALA 490 H 0.03 0.16 0.07 -0.55 8.40 8.11 2vjeD1 ALA 490 HA 0.02 0.22 0.59 -0.75 4.34 4.42 2vjeD1 ALA 490 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38