============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 15 0.900 -17.308 2.058 -0.765 -99.200 -91.000 PHE 26 1.000 -16.254 8.797 12.799 -99.200 -91.000 TYR 34 0.840 -14.167 3.704 -3.008 -99.200 -91.000 PHE 64 1.000 -11.902 9.555 -17.858 -99.200 -91.000 TYR 72 0.840 -14.907 9.296 -33.978 -99.200 -91.000 HIS 76 0.900 -10.003 12.690 -22.177 -99.200 -91.000 HIS 91 0.900 1.104 1.663 -58.284 -99.200 -91.000 PHE 102 1.000 -7.772 2.926 -47.171 -99.200 -91.000 PHE 110 1.000 -0.853 2.895 -61.446 -99.200 -91.000 HIS 113 0.900 -10.625 1.032 -50.431 -99.200 -91.000 HIS 120 0.900 -0.604 -3.841 -67.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vj3A1 GLN 411 HA 0.01 -0.09 0.22 -0.75 4.36 3.74 2vj3A1 GLN 411 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 2vj3A1 GLN 411 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 2vj3A1 GLN 411 HG2 0.00 -0.01 -0.06 -0.04 2.40 2.29 2vj3A1 GLN 411 HG3 0.01 0.01 -0.26 -0.04 2.39 2.10 2vj3A1 GLN 411 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 2vj3A1 GLN 411 HE22 0.00 0.10 -0.01 -0.04 7.69 7.74 2vj3A1 ASP 412 H 0.01 0.16 0.11 -0.55 8.40 8.13 2vj3A1 ASP 412 HA 0.02 0.18 0.96 -0.75 4.63 5.03 2vj3A1 ASP 412 HB2 0.01 0.02 -0.04 -0.04 2.71 2.66 2vj3A1 ASP 412 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2vj3A1 VAL 413 H 0.02 0.21 0.14 -0.55 8.24 8.06 2vj3A1 VAL 413 HA 0.00 0.15 0.90 -0.75 4.13 4.43 2vj3A1 VAL 413 HB 0.01 0.04 -0.03 -0.04 2.12 2.09 2vj3A1 VAL 413 HG13 0.02 0.00 0.03 -0.04 0.97 0.98 2vj3A1 VAL 413 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.73 2vj3A1 ASP 414 H -0.00 0.21 0.08 -0.55 8.40 8.14 2vj3A1 ASP 414 HA 0.01 0.12 0.67 -0.75 4.63 4.67 2vj3A1 ASP 414 HB2 -0.00 0.09 0.09 -0.04 2.71 2.85 2vj3A1 ASP 414 HB3 -0.01 0.04 0.20 -0.04 2.70 2.89 2vj3A1 GLU 415 H -0.02 0.34 0.20 -0.55 8.60 8.57 2vj3A1 GLU 415 HA -0.12 0.08 0.35 -0.75 4.29 3.85 2vj3A1 GLU 415 HB2 -0.26 -0.02 0.05 -0.04 2.09 1.82 2vj3A1 GLU 415 HB3 -0.61 0.04 -0.02 -0.04 1.99 1.37 2vj3A1 GLU 415 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.25 2vj3A1 GLU 415 HG3 -0.05 -0.02 -0.04 -0.04 2.34 2.19 2vj3A1 CYS 416 H -0.09 -0.01 -0.25 -0.55 8.50 7.60 2vj3A1 CYS 416 HA -0.14 0.16 0.50 -0.75 4.58 4.34 2vj3A1 CYS 416 HB2 -0.03 -0.03 -0.04 -0.04 2.97 2.83 2vj3A1 CYS 416 HB3 -0.04 0.09 0.00 -0.04 2.97 2.98 2vj3A1 SER 417 H -0.05 0.03 -0.27 -0.55 8.46 7.62 2vj3A1 SER 417 HA -0.03 0.13 0.48 -0.75 4.49 4.31 2vj3A1 SER 417 HB2 -0.03 0.03 0.08 -0.04 3.95 3.99 2vj3A1 SER 417 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 2vj3A1 LEU 418 H -0.07 0.06 -0.52 -0.55 8.37 7.30 2vj3A1 LEU 418 HA -0.04 -0.01 0.36 -0.75 4.35 3.90 2vj3A1 LEU 418 HB2 -0.09 0.27 0.06 -0.04 1.64 1.84 2vj3A1 LEU 418 HB3 -0.06 -0.09 0.02 -0.04 1.64 1.47 2vj3A1 LEU 418 HG -0.04 -0.06 0.05 -0.04 1.64 1.54 2vj3A1 LEU 418 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.79 2vj3A1 LEU 418 HD23 -0.06 -0.01 -0.00 -0.04 0.89 0.77 2vj3A1 GLY 419 H -0.04 0.02 0.10 -0.55 8.43 7.97 2vj3A1 GLY 419 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 2vj3A1 GLY 419 HA3 -0.03 -0.06 0.33 -0.51 4.01 3.74 2vj3A1 ALA 420 H -0.05 0.00 -0.11 -0.55 8.40 7.69 2vj3A1 ALA 420 HA -0.04 0.16 0.81 -0.75 4.34 4.51 2vj3A1 ALA 420 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.27 2vj3A1 ASN 421 H -0.05 0.09 0.11 -0.55 8.53 8.13 2vj3A1 ASN 421 HA -0.09 0.21 0.72 -0.75 4.76 4.85 2vj3A1 ASN 421 HB2 -0.05 0.04 0.12 -0.04 2.88 2.96 2vj3A1 ASN 421 HB3 -0.05 -0.03 0.17 -0.04 2.79 2.84 2vj3A1 ASN 421 HD21 -0.02 0.44 0.04 -0.04 7.03 7.46 2vj3A1 ASN 421 HD22 -0.03 -0.12 0.02 -0.04 7.74 7.57 2vj3A1 PRO 422 HA -0.06 0.07 0.34 -0.51 4.44 4.28 2vj3A1 PRO 422 HB2 -0.11 -0.02 -0.08 -0.04 2.28 2.03 2vj3A1 PRO 422 HB3 -0.29 0.02 0.01 -0.04 2.02 1.72 2vj3A1 PRO 422 HG2 -0.36 -0.03 -0.10 -0.04 2.03 1.49 2vj3A1 PRO 422 HG3 -0.84 0.00 -0.12 -0.04 2.03 1.02 2vj3A1 PRO 422 HD2 -0.16 0.03 0.21 -0.04 3.68 3.72 2vj3A1 PRO 422 HD3 -0.22 0.47 0.21 -0.04 3.65 4.07 2vj3A1 CYS 423 H -0.03 0.07 -0.42 -0.55 8.50 7.57 2vj3A1 CYS 423 HA 0.06 0.10 0.63 -0.75 4.58 4.62 2vj3A1 CYS 423 HB2 0.01 0.18 -0.16 -0.04 2.97 2.96 2vj3A1 CYS 423 HB3 0.04 -0.01 -0.31 -0.04 2.97 2.65 2vj3A1 GLU 424 H -0.00 0.70 0.16 -0.55 8.60 8.92 2vj3A1 GLU 424 HA -0.14 0.05 0.48 -0.75 4.29 3.93 2vj3A1 GLU 424 HB2 -0.04 0.12 -0.15 -0.04 2.09 1.98 2vj3A1 GLU 424 HB3 -0.39 -0.08 0.03 -0.04 1.99 1.52 2vj3A1 GLU 424 HG2 -0.12 -0.03 -0.03 -0.04 2.34 2.11 2vj3A1 GLU 424 HG3 -0.04 0.10 -0.06 -0.04 2.34 2.30 2vj3A1 HIS 425 H -0.41 0.11 0.13 -0.55 8.41 7.69 2vj3A1 HIS 425 HA -0.21 0.00 0.32 -0.75 4.63 3.98 2vj3A1 HIS 425 HB2 -0.76 0.18 -0.09 -0.04 3.26 2.55 2vj3A1 HIS 425 HB3 -1.09 -0.02 0.13 -0.04 3.20 2.18 2vj3A1 HIS 425 HD2 -0.14 -0.01 0.01 -0.04 6.97 6.78 2vj3A1 HIS 425 HE1 0.01 0.03 -0.08 -0.04 7.75 7.67 2vj3A1 ALA 426 H -0.08 0.08 -0.12 -0.55 8.40 7.73 2vj3A1 ALA 426 HA -0.03 0.05 0.22 -0.75 4.34 3.83 2vj3A1 ALA 426 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 2vj3A1 GLY 427 H -0.03 0.22 -0.67 -0.55 8.43 7.41 2vj3A1 GLY 427 HA2 0.03 0.06 0.52 -0.51 4.01 4.11 2vj3A1 GLY 427 HA3 0.02 -0.02 0.03 -0.51 4.01 3.54 2vj3A1 LYS 428 H 0.03 0.54 0.22 -0.55 8.42 8.66 2vj3A1 LYS 428 HA 0.01 0.08 0.56 -0.75 4.32 4.22 2vj3A1 LYS 428 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 2vj3A1 LYS 428 HB3 0.03 -0.06 0.16 -0.04 1.79 1.88 2vj3A1 LYS 428 HG2 0.02 0.06 -0.25 -0.04 1.46 1.25 2vj3A1 LYS 428 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2vj3A1 LYS 428 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2vj3A1 LYS 428 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 2vj3A1 LYS 428 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 2vj3A1 LYS 428 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2vj3A1 CYS 429 H 0.01 0.19 0.19 -0.55 8.50 8.34 2vj3A1 CYS 429 HA 0.08 0.17 0.83 -0.75 4.58 4.91 2vj3A1 CYS 429 HB2 -0.02 0.02 0.09 -0.04 2.97 3.02 2vj3A1 CYS 429 HB3 -0.02 0.01 0.15 -0.04 2.97 3.07 2vj3A1 ILE 430 H 0.10 0.82 0.35 -0.55 8.25 8.97 2vj3A1 ILE 430 HA 0.04 0.13 0.93 -0.75 4.18 4.53 2vj3A1 ILE 430 HB 0.05 -0.01 0.05 -0.04 1.89 1.94 2vj3A1 ILE 430 HG12 0.03 0.03 -0.08 -0.04 1.49 1.42 2vj3A1 ILE 430 HG13 0.04 -0.03 -0.50 -0.04 1.21 0.67 2vj3A1 ILE 430 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 2vj3A1 ILE 430 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 2vj3A1 ASN 431 H 0.04 0.17 0.13 -0.55 8.53 8.32 2vj3A1 ASN 431 HA 0.11 0.02 0.69 -0.75 4.76 4.83 2vj3A1 ASN 431 HB2 0.02 -0.10 0.12 -0.04 2.88 2.88 2vj3A1 ASN 431 HB3 0.03 0.03 0.12 -0.04 2.79 2.93 2vj3A1 ASN 431 HD21 0.02 0.03 -0.17 -0.04 7.03 6.87 2vj3A1 ASN 431 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.63 2vj3A1 THR 432 H 0.10 0.36 0.28 -0.55 8.28 8.47 2vj3A1 THR 432 HA 0.03 0.20 0.77 -0.75 4.39 4.64 2vj3A1 THR 432 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 2vj3A1 THR 432 HG23 0.02 0.02 -0.23 -0.04 1.22 1.00 2vj3A1 LEU 433 H 0.02 0.17 0.08 -0.55 8.37 8.10 2vj3A1 LEU 433 HA 0.02 0.08 0.68 -0.75 4.35 4.39 2vj3A1 LEU 433 HB2 0.01 -0.01 0.19 -0.04 1.64 1.79 2vj3A1 LEU 433 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 2vj3A1 LEU 433 HG 0.01 -0.04 -0.00 -0.04 1.64 1.57 2vj3A1 LEU 433 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2vj3A1 LEU 433 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 2vj3A1 GLY 434 H 0.03 0.20 0.19 -0.55 8.43 8.31 2vj3A1 GLY 434 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 2vj3A1 GLY 434 HA3 0.01 0.17 0.77 -0.51 4.01 4.46 2vj3A1 SER 435 H 0.04 0.10 -0.55 -0.55 8.46 7.51 2vj3A1 SER 435 HA 0.10 0.15 0.65 -0.75 4.49 4.64 2vj3A1 SER 435 HB2 -0.02 0.07 -0.22 -0.04 3.95 3.74 2vj3A1 SER 435 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.84 2vj3A1 PHE 436 H -0.21 0.35 0.23 -0.55 8.34 8.15 2vj3A1 PHE 436 HA 0.00 -0.04 0.60 -0.75 4.62 4.42 2vj3A1 PHE 436 HB2 0.00 0.05 0.10 -0.04 3.15 3.25 2vj3A1 PHE 436 HB3 -0.00 0.01 -0.03 -0.04 3.06 3.00 2vj3A1 PHE 436 HD2 -0.00 0.01 -0.25 -0.04 7.28 7.01 2vj3A1 PHE 436 HE2 -0.00 0.03 -0.14 -0.04 7.38 7.23 2vj3A1 PHE 436 HZ -0.00 0.03 -0.09 -0.04 7.32 7.21 2vj3A1 GLU 437 H 0.18 0.75 0.35 -0.55 8.60 9.34 2vj3A1 GLU 437 HA -0.11 0.18 0.84 -0.75 4.29 4.45 2vj3A1 GLU 437 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 2vj3A1 GLU 437 HB3 -0.04 0.01 -0.07 -0.04 1.99 1.85 2vj3A1 GLU 437 HG2 0.05 0.09 -0.03 -0.04 2.34 2.41 2vj3A1 GLU 437 HG3 0.04 -0.04 -0.12 -0.04 2.34 2.18 2vj3A1 CYS 438 H 0.03 0.23 0.19 -0.55 8.50 8.40 2vj3A1 CYS 438 HA 0.10 0.25 1.00 -0.75 4.58 5.18 2vj3A1 CYS 438 HB2 0.07 0.09 -0.03 -0.04 2.97 3.06 2vj3A1 CYS 438 HB3 0.07 -0.01 -0.29 -0.04 2.97 2.70 2vj3A1 GLN 439 H 0.05 0.86 0.22 -0.55 8.47 9.06 2vj3A1 GLN 439 HA 0.04 0.09 0.84 -0.75 4.36 4.57 2vj3A1 GLN 439 HB2 0.03 -0.02 0.04 -0.04 2.15 2.16 2vj3A1 GLN 439 HB3 0.03 -0.06 0.21 -0.04 2.02 2.16 2vj3A1 GLN 439 HG2 0.03 0.08 -0.10 -0.04 2.40 2.37 2vj3A1 GLN 439 HG3 0.03 -0.01 0.03 -0.04 2.39 2.41 2vj3A1 GLN 439 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2vj3A1 GLN 439 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 2vj3A1 CYS 440 H 0.05 0.16 0.05 -0.55 8.50 8.22 2vj3A1 CYS 440 HA 0.07 0.03 0.36 -0.75 4.58 4.29 2vj3A1 CYS 440 HB2 0.08 0.00 0.08 -0.04 2.97 3.09 2vj3A1 CYS 440 HB3 0.14 0.10 -0.01 -0.04 2.97 3.16 2vj3A1 LEU 441 H 0.13 0.16 0.12 -0.55 8.37 8.23 2vj3A1 LEU 441 HA 0.08 0.09 0.63 -0.75 4.35 4.39 2vj3A1 LEU 441 HB2 0.28 0.05 0.02 -0.04 1.64 1.94 2vj3A1 LEU 441 HB3 0.14 -0.04 0.09 -0.04 1.64 1.79 2vj3A1 LEU 441 HG 0.07 -0.00 -0.02 -0.04 1.64 1.64 2vj3A1 LEU 441 HD13 0.07 0.08 0.01 -0.04 0.93 1.05 2vj3A1 LEU 441 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 2vj3A1 GLN 442 H 0.06 0.12 0.14 -0.55 8.47 8.24 2vj3A1 GLN 442 HA 0.01 0.01 0.43 -0.75 4.36 4.06 2vj3A1 GLN 442 HB2 0.01 0.00 0.17 -0.04 2.15 2.29 2vj3A1 GLN 442 HB3 -0.01 0.03 0.15 -0.04 2.02 2.15 2vj3A1 GLN 442 HG2 -0.02 0.04 0.04 -0.04 2.40 2.42 2vj3A1 GLN 442 HG3 -0.03 -0.01 -0.02 -0.04 2.39 2.30 2vj3A1 GLN 442 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 2vj3A1 GLN 442 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 2vj3A1 GLY 443 H -0.06 0.15 0.25 -0.55 8.43 8.23 2vj3A1 GLY 443 HA2 -0.17 -0.04 0.39 -0.51 4.01 3.68 2vj3A1 GLY 443 HA3 -0.37 0.11 0.84 -0.51 4.01 4.08 2vj3A1 TYR 444 H 0.00 0.47 0.13 -0.55 8.29 8.35 2vj3A1 TYR 444 HA -0.04 0.27 1.07 -0.75 4.56 5.10 2vj3A1 TYR 444 HB2 0.01 -0.02 0.04 -0.04 3.06 3.05 2vj3A1 TYR 444 HB3 0.00 0.08 -0.00 -0.04 2.98 3.02 2vj3A1 TYR 444 HD2 -0.16 0.01 -0.21 -0.04 7.15 6.74 2vj3A1 TYR 444 HE2 -0.33 -0.03 -0.08 -0.04 6.85 6.37 2vj3A1 THR 445 H 0.12 0.54 0.28 -0.55 8.28 8.67 2vj3A1 THR 445 HA 0.07 0.23 0.81 -0.75 4.39 4.74 2vj3A1 THR 445 HB 0.03 0.05 -0.15 -0.04 4.32 4.21 2vj3A1 THR 445 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 2vj3A1 GLY 446 H 0.04 0.18 0.14 -0.55 8.43 8.23 2vj3A1 GLY 446 HA2 0.02 0.13 0.41 -0.51 4.01 4.06 2vj3A1 GLY 446 HA3 0.04 0.07 0.87 -0.51 4.01 4.49 2vj3A1 PRO 447 HA -0.02 0.12 0.47 -0.51 4.44 4.51 2vj3A1 PRO 447 HB2 -0.07 0.09 0.01 -0.04 2.28 2.27 2vj3A1 PRO 447 HB3 -0.05 0.05 0.15 -0.04 2.02 2.13 2vj3A1 PRO 447 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2vj3A1 PRO 447 HG3 -0.02 0.09 0.09 -0.04 2.03 2.16 2vj3A1 PRO 447 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 2vj3A1 PRO 447 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 2vj3A1 ARG 448 H 0.04 -0.02 -0.33 -0.55 8.46 7.59 2vj3A1 ARG 448 HA 0.11 0.23 0.73 -0.75 4.34 4.65 2vj3A1 ARG 448 HB2 0.06 -0.09 0.02 -0.04 1.90 1.84 2vj3A1 ARG 448 HB3 0.08 0.17 0.22 -0.04 1.80 2.22 2vj3A1 ARG 448 HG2 0.26 0.08 -0.10 -0.04 1.67 1.88 2vj3A1 ARG 448 HG3 0.07 -0.10 -0.37 -0.04 1.67 1.23 2vj3A1 ARG 448 HD2 0.15 -0.02 -0.05 -0.04 3.22 3.26 2vj3A1 ARG 448 HD3 0.07 -0.07 -0.03 -0.04 3.22 3.16 2vj3A1 CYS 449 H 0.06 0.32 -0.43 -0.55 8.50 7.90 2vj3A1 CYS 449 HA 0.10 0.07 -0.02 -0.75 4.58 3.98 2vj3A1 CYS 449 HB2 0.04 0.26 -0.01 -0.04 2.97 3.22 2vj3A1 CYS 449 HB3 0.08 -0.01 0.02 -0.04 2.97 3.02 2vj3A1 GLU 450 H 0.08 -0.07 -0.17 -0.55 8.60 7.90 2vj3A1 GLU 450 HA 0.16 0.18 0.47 -0.75 4.29 4.35 2vj3A1 GLU 450 HB2 0.06 0.02 0.09 -0.04 2.09 2.22 2vj3A1 GLU 450 HB3 0.05 0.05 -0.06 -0.04 1.99 1.99 2vj3A1 GLU 450 HG2 0.06 0.03 -0.12 -0.04 2.34 2.27 2vj3A1 GLU 450 HG3 0.04 0.03 -0.04 -0.04 2.34 2.34 2vj3A1 ILE 451 H 0.11 0.43 -0.07 -0.55 8.25 8.18 2vj3A1 ILE 451 HA 0.09 0.18 0.90 -0.75 4.18 4.58 2vj3A1 ILE 451 HB 0.06 -0.04 0.02 -0.04 1.89 1.89 2vj3A1 ILE 451 HG12 0.04 0.07 -0.09 -0.04 1.49 1.48 2vj3A1 ILE 451 HG13 0.05 -0.09 -0.11 -0.04 1.21 1.02 2vj3A1 ILE 451 HG23 0.03 -0.01 -0.30 -0.04 0.93 0.61 2vj3A1 ILE 451 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 2vj3A1 ASP 452 H 0.08 0.21 0.08 -0.55 8.40 8.21 2vj3A1 ASP 452 HA -0.03 0.22 0.84 -0.75 4.63 4.91 2vj3A1 ASP 452 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2vj3A1 ASP 452 HB3 0.02 -0.05 0.17 -0.04 2.70 2.80 2vj3A1 VAL 453 H -0.10 0.47 0.15 -0.55 8.24 8.20 2vj3A1 VAL 453 HA -0.02 -0.06 0.21 -0.75 4.13 3.51 2vj3A1 VAL 453 HB -0.08 0.00 0.05 -0.04 2.12 2.05 2vj3A1 VAL 453 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 2vj3A1 VAL 453 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.70 2vj3A1 ASN 454 H -0.02 0.12 0.15 -0.55 8.53 8.23 2vj3A1 ASN 454 HA -0.02 0.16 0.79 -0.75 4.76 4.94 2vj3A1 ASN 454 HB2 -0.01 0.13 0.15 -0.04 2.88 3.12 2vj3A1 ASN 454 HB3 -0.02 -0.03 0.24 -0.04 2.79 2.93 2vj3A1 ASN 454 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.98 2vj3A1 ASN 454 HD22 -0.01 0.05 0.02 -0.04 7.74 7.76 2vj3A1 GLU 455 H -0.00 0.38 0.12 -0.55 8.60 8.55 2vj3A1 GLU 455 HA -0.01 0.12 0.44 -0.75 4.29 4.08 2vj3A1 GLU 455 HB2 0.11 0.14 -0.10 -0.04 2.09 2.20 2vj3A1 GLU 455 HB3 0.24 -0.03 -0.07 -0.04 1.99 2.09 2vj3A1 GLU 455 HG2 0.12 -0.02 -0.28 -0.04 2.34 2.12 2vj3A1 GLU 455 HG3 0.05 -0.01 -0.16 -0.04 2.34 2.17 2vj3A1 CYS 456 H -0.03 0.05 -0.45 -0.55 8.50 7.52 2vj3A1 CYS 456 HA -0.18 0.20 0.76 -0.75 4.58 4.62 2vj3A1 CYS 456 HB2 -0.02 0.02 -0.06 -0.04 2.97 2.87 2vj3A1 CYS 456 HB3 -0.04 0.05 0.07 -0.04 2.97 3.00 2vj3A1 VAL 457 H -0.06 0.33 -0.28 -0.55 8.24 7.68 2vj3A1 VAL 457 HA -0.04 0.10 0.32 -0.75 4.13 3.76 2vj3A1 VAL 457 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 2vj3A1 VAL 457 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 2vj3A1 VAL 457 HG23 -0.02 0.00 0.05 -0.04 0.95 0.94 2vj3A1 SER 458 H -0.10 0.09 -0.38 -0.55 8.46 7.53 2vj3A1 SER 458 HA -0.05 0.18 0.61 -0.75 4.49 4.48 2vj3A1 SER 458 HB2 -0.07 0.04 0.05 -0.04 3.95 3.93 2vj3A1 SER 458 HB3 -0.06 -0.03 -0.04 -0.04 3.93 3.76 2vj3A1 ASN 459 H -0.09 0.31 -0.60 -0.55 8.53 7.60 2vj3A1 ASN 459 HA -0.09 0.03 0.29 -0.75 4.76 4.24 2vj3A1 ASN 459 HB2 -0.05 0.09 -0.01 -0.04 2.88 2.86 2vj3A1 ASN 459 HB3 -0.05 0.02 0.09 -0.04 2.79 2.81 2vj3A1 ASN 459 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.92 2vj3A1 ASN 459 HD22 -0.05 -0.00 0.06 -0.04 7.74 7.71 2vj3A1 PRO 460 HA -0.09 0.16 0.33 -0.51 4.44 4.32 2vj3A1 PRO 460 HB2 -0.38 -0.01 -0.09 -0.04 2.28 1.76 2vj3A1 PRO 460 HB3 -0.42 0.01 -0.03 -0.04 2.02 1.54 2vj3A1 PRO 460 HG2 -0.76 -0.02 -0.05 -0.04 2.03 1.16 2vj3A1 PRO 460 HG3 -1.02 0.26 0.07 -0.04 2.03 1.30 2vj3A1 PRO 460 HD2 -0.19 0.06 0.13 -0.04 3.68 3.64 2vj3A1 PRO 460 HD3 -0.24 -0.05 -0.02 -0.04 3.65 3.30 2vj3A1 CYS 461 H -0.06 0.05 -0.25 -0.55 8.50 7.69 2vj3A1 CYS 461 HA 0.10 0.10 0.55 -0.75 4.58 4.57 2vj3A1 CYS 461 HB2 0.00 0.04 -0.22 -0.04 2.97 2.76 2vj3A1 CYS 461 HB3 0.03 0.02 -0.32 -0.04 2.97 2.66 2vj3A1 GLN 462 H 0.04 0.79 0.22 -0.55 8.47 8.97 2vj3A1 GLN 462 HA -0.05 0.10 0.63 -0.75 4.36 4.29 2vj3A1 GLN 462 HB2 -0.01 0.11 -0.16 -0.04 2.15 2.04 2vj3A1 GLN 462 HB3 -0.06 -0.09 0.03 -0.04 2.02 1.86 2vj3A1 GLN 462 HG2 -0.03 0.02 -0.12 -0.04 2.40 2.23 2vj3A1 GLN 462 HG3 0.02 0.15 -0.09 -0.04 2.39 2.42 2vj3A1 GLN 462 HE21 -0.05 -0.06 -0.01 -0.04 6.97 6.80 2vj3A1 GLN 462 HE22 -0.07 0.08 -0.03 -0.04 7.69 7.62 2vj3A1 ASN 463 H -0.12 0.11 0.14 -0.55 8.53 8.12 2vj3A1 ASN 463 HA -0.21 -0.00 0.35 -0.75 4.76 4.15 2vj3A1 ASN 463 HB2 -0.72 0.20 0.02 -0.04 2.88 2.34 2vj3A1 ASN 463 HB3 -1.06 -0.01 0.12 -0.04 2.79 1.79 2vj3A1 ASN 463 HD21 -0.06 -0.05 -0.05 -0.04 7.03 6.83 2vj3A1 ASN 463 HD22 -0.31 0.50 -0.04 -0.04 7.74 7.84 2vj3A1 ASP 464 H -0.09 0.08 -0.02 -0.55 8.40 7.82 2vj3A1 ASP 464 HA -0.04 0.03 0.23 -0.75 4.63 4.10 2vj3A1 ASP 464 HB2 -0.04 0.14 -0.17 -0.04 2.71 2.59 2vj3A1 ASP 464 HB3 -0.02 -0.01 0.17 -0.04 2.70 2.80 2vj3A1 ALA 465 H -0.06 0.12 -0.83 -0.55 8.40 7.08 2vj3A1 ALA 465 HA -0.00 0.13 0.53 -0.75 4.34 4.24 2vj3A1 ALA 465 HB3 -0.00 -0.02 -0.23 -0.04 1.41 1.11 2vj3A1 THR 466 H 0.01 0.45 0.22 -0.55 8.28 8.41 2vj3A1 THR 466 HA 0.00 0.13 0.73 -0.75 4.39 4.50 2vj3A1 THR 466 HB 0.02 -0.07 0.09 -0.04 4.32 4.31 2vj3A1 THR 466 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 2vj3A1 CYS 467 H 0.01 0.19 0.16 -0.55 8.50 8.31 2vj3A1 CYS 467 HA 0.07 0.25 0.88 -0.75 4.58 5.02 2vj3A1 CYS 467 HB2 -0.01 0.03 0.00 -0.04 2.97 2.96 2vj3A1 CYS 467 HB3 -0.00 -0.01 0.09 -0.04 2.97 3.01 2vj3A1 LEU 468 H 0.08 0.48 0.27 -0.55 8.37 8.66 2vj3A1 LEU 468 HA 0.03 0.15 0.87 -0.75 4.35 4.64 2vj3A1 LEU 468 HB2 0.03 -0.11 0.20 -0.04 1.64 1.72 2vj3A1 LEU 468 HB3 0.02 0.03 -0.05 -0.04 1.64 1.59 2vj3A1 LEU 468 HG 0.03 0.06 -0.17 -0.04 1.64 1.51 2vj3A1 LEU 468 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 2vj3A1 LEU 468 HD23 0.01 0.01 -0.09 -0.04 0.89 0.79 2vj3A1 ASP 469 H 0.02 0.22 0.12 -0.55 8.40 8.21 2vj3A1 ASP 469 HA 0.04 0.00 0.67 -0.75 4.63 4.58 2vj3A1 ASP 469 HB2 0.01 -0.03 0.12 -0.04 2.71 2.76 2vj3A1 ASP 469 HB3 0.01 0.04 0.23 -0.04 2.70 2.93 2vj3A1 GLN 470 H 0.02 0.43 0.39 -0.55 8.47 8.77 2vj3A1 GLN 470 HA -0.01 0.16 0.78 -0.75 4.36 4.53 2vj3A1 GLN 470 HB2 -0.02 0.10 -0.15 -0.04 2.15 2.04 2vj3A1 GLN 470 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 2vj3A1 GLN 470 HG2 -0.01 0.01 -0.15 -0.04 2.40 2.22 2vj3A1 GLN 470 HG3 0.01 -0.06 -0.50 -0.04 2.39 1.80 2vj3A1 GLN 470 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 2vj3A1 GLN 470 HE22 -0.00 -0.02 -0.11 -0.04 7.69 7.52 2vj3A1 ILE 471 H -0.04 0.14 0.12 -0.55 8.25 7.91 2vj3A1 ILE 471 HA -0.22 0.11 0.65 -0.75 4.18 3.97 2vj3A1 ILE 471 HB -0.04 -0.03 0.21 -0.04 1.89 1.99 2vj3A1 ILE 471 HG12 -0.03 0.05 0.02 -0.04 1.49 1.48 2vj3A1 ILE 471 HG13 -0.03 -0.08 0.06 -0.04 1.21 1.12 2vj3A1 ILE 471 HG23 -0.19 0.04 -0.03 -0.04 0.93 0.70 2vj3A1 ILE 471 HD13 0.06 0.00 0.03 -0.04 0.88 0.93 2vj3A1 GLY 472 H -0.18 0.26 0.32 -0.55 8.43 8.28 2vj3A1 GLY 472 HA2 -0.10 -0.10 0.26 -0.51 4.01 3.57 2vj3A1 GLY 472 HA3 -0.08 0.13 0.29 -0.51 4.01 3.83 2vj3A1 GLU 473 H -0.04 0.28 -0.46 -0.55 8.60 7.83 2vj3A1 GLU 473 HA 0.00 0.09 0.55 -0.75 4.29 4.18 2vj3A1 GLU 473 HB2 -0.15 0.03 0.07 -0.04 2.09 2.00 2vj3A1 GLU 473 HB3 -0.07 0.12 -0.18 -0.04 1.99 1.81 2vj3A1 GLU 473 HG2 -0.05 0.14 -0.35 -0.04 2.34 2.03 2vj3A1 GLU 473 HG3 -0.05 -0.08 -0.35 -0.04 2.34 1.81 2vj3A1 PHE 474 H -0.24 0.25 0.19 -0.55 8.34 7.98 2vj3A1 PHE 474 HA -0.03 0.34 0.80 -0.75 4.62 4.97 2vj3A1 PHE 474 HB2 -0.02 -0.03 -0.04 -0.04 3.15 3.02 2vj3A1 PHE 474 HB3 -0.02 -0.07 -0.16 -0.04 3.06 2.77 2vj3A1 PHE 474 HD2 -0.03 -0.04 -0.20 -0.04 7.28 6.96 2vj3A1 PHE 474 HE2 -0.07 0.03 -0.11 -0.04 7.38 7.19 2vj3A1 PHE 474 HZ -0.04 -0.02 -0.09 -0.04 7.32 7.14 2vj3A1 GLN 475 H 0.11 0.28 0.26 -0.55 8.47 8.57 2vj3A1 GLN 475 HA -0.16 0.17 0.77 -0.75 4.36 4.39 2vj3A1 GLN 475 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.07 2vj3A1 GLN 475 HB3 -0.03 0.06 -0.06 -0.04 2.02 1.94 2vj3A1 GLN 475 HG2 -0.13 0.03 0.09 -0.04 2.40 2.34 2vj3A1 GLN 475 HG3 -0.13 0.02 -0.32 -0.04 2.39 1.92 2vj3A1 GLN 475 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.84 2vj3A1 GLN 475 HE22 -0.08 0.01 -0.01 -0.04 7.69 7.56 2vj3A1 CYS 476 H -0.01 0.23 0.15 -0.55 8.50 8.33 2vj3A1 CYS 476 HA 0.07 0.32 0.89 -0.75 4.58 5.11 2vj3A1 CYS 476 HB2 0.04 0.08 0.01 -0.04 2.97 3.06 2vj3A1 CYS 476 HB3 0.06 -0.00 -0.26 -0.04 2.97 2.73 2vj3A1 ILE 477 H 0.03 0.63 0.22 -0.55 8.25 8.59 2vj3A1 ILE 477 HA 0.02 0.10 0.86 -0.75 4.18 4.40 2vj3A1 ILE 477 HB 0.02 -0.07 0.18 -0.04 1.89 1.99 2vj3A1 ILE 477 HG12 0.01 0.00 -0.08 -0.04 1.49 1.38 2vj3A1 ILE 477 HG13 0.02 0.03 -0.11 -0.04 1.21 1.11 2vj3A1 ILE 477 HG23 0.02 0.03 -0.03 -0.04 0.93 0.90 2vj3A1 ILE 477 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2vj3A1 CYS 478 H 0.03 0.14 0.03 -0.55 8.50 8.16 2vj3A1 CYS 478 HA 0.04 0.06 0.28 -0.75 4.58 4.21 2vj3A1 CYS 478 HB2 0.07 -0.02 0.03 -0.04 2.97 3.00 2vj3A1 CYS 478 HB3 0.12 0.12 -0.12 -0.04 2.97 3.05 2vj3A1 MET 479 H 0.05 0.20 0.12 -0.55 8.47 8.29 2vj3A1 MET 479 HA 0.06 0.09 0.65 -0.75 4.52 4.58 2vj3A1 MET 479 HB2 0.03 0.10 0.04 -0.04 2.15 2.28 2vj3A1 MET 479 HB3 0.15 0.01 0.05 -0.04 2.03 2.20 2vj3A1 MET 479 HG2 0.06 -0.03 -0.00 -0.04 2.63 2.62 2vj3A1 MET 479 HG3 0.09 0.02 0.01 -0.04 2.56 2.64 2vj3A1 MET 479 HE3 0.01 -0.00 0.04 -0.04 2.10 2.11 2vj3A1 PRO 480 HA 0.05 -0.04 0.36 -0.51 4.44 4.30 2vj3A1 PRO 480 HB2 0.04 0.03 0.07 -0.04 2.28 2.37 2vj3A1 PRO 480 HB3 0.02 0.01 0.09 -0.04 2.02 2.11 2vj3A1 PRO 480 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 2vj3A1 PRO 480 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 2vj3A1 PRO 480 HD2 0.06 0.09 0.21 -0.04 3.68 3.99 2vj3A1 PRO 480 HD3 0.05 0.21 0.27 -0.04 3.65 4.13 2vj3A1 GLY 481 H 0.01 0.13 0.18 -0.55 8.43 8.20 2vj3A1 GLY 481 HA2 -0.10 -0.11 0.44 -0.51 4.01 3.73 2vj3A1 GLY 481 HA3 -0.21 0.14 0.79 -0.51 4.01 4.22 2vj3A1 TYR 482 H 0.11 0.38 0.00 -0.55 8.29 8.23 2vj3A1 TYR 482 HA 0.02 0.20 1.11 -0.75 4.56 5.14 2vj3A1 TYR 482 HB2 0.02 0.08 0.06 -0.04 3.06 3.18 2vj3A1 TYR 482 HB3 0.03 0.03 -0.01 -0.04 2.98 2.98 2vj3A1 TYR 482 HD2 0.02 0.13 -0.26 -0.04 7.15 7.00 2vj3A1 TYR 482 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.72 2vj3A1 GLU 483 H 0.16 0.64 0.29 -0.55 8.60 9.14 2vj3A1 GLU 483 HA 0.07 0.19 0.74 -0.75 4.29 4.54 2vj3A1 GLU 483 HB2 0.03 -0.06 0.11 -0.04 2.09 2.14 2vj3A1 GLU 483 HB3 0.04 0.08 -0.17 -0.04 1.99 1.90 2vj3A1 GLU 483 HG2 0.04 0.04 -0.10 -0.04 2.34 2.27 2vj3A1 GLU 483 HG3 0.05 -0.06 -0.20 -0.04 2.34 2.08 2vj3A1 GLY 484 H 0.04 0.23 0.17 -0.55 8.43 8.32 2vj3A1 GLY 484 HA2 0.03 0.10 0.38 -0.51 4.01 4.01 2vj3A1 GLY 484 HA3 0.07 0.06 0.94 -0.51 4.01 4.56 2vj3A1 VAL 485 H 0.02 0.18 0.20 -0.55 8.24 8.08 2vj3A1 VAL 485 HA -0.10 0.15 0.53 -0.75 4.13 3.95 2vj3A1 VAL 485 HB -0.13 -0.01 0.12 -0.04 2.12 2.05 2vj3A1 VAL 485 HG13 -0.38 0.03 0.00 -0.04 0.97 0.58 2vj3A1 VAL 485 HG23 -0.06 0.01 0.09 -0.04 0.95 0.95 2vj3A1 HIS 486 H 0.13 -0.04 -0.08 -0.55 8.41 7.88 2vj3A1 HIS 486 HA 0.14 0.24 0.73 -0.75 4.63 4.99 2vj3A1 HIS 486 HB2 0.05 -0.11 0.02 -0.04 3.26 3.18 2vj3A1 HIS 486 HB3 0.04 0.32 0.21 -0.04 3.20 3.73 2vj3A1 HIS 486 HD2 0.09 0.09 -0.07 -0.04 6.97 7.04 2vj3A1 HIS 486 HE1 0.10 -0.00 -0.03 -0.04 7.75 7.78 2vj3A1 CYS 487 H 0.08 0.10 -0.67 -0.55 8.50 7.46 2vj3A1 CYS 487 HA 0.09 0.03 -0.14 -0.75 4.58 3.81 2vj3A1 CYS 487 HB2 0.01 0.28 0.08 -0.04 2.97 3.30 2vj3A1 CYS 487 HB3 0.05 0.00 0.04 -0.04 2.97 3.01 2vj3A1 GLU 488 H 0.11 -0.10 -0.10 -0.55 8.60 7.96 2vj3A1 GLU 488 HA 0.05 0.19 0.45 -0.75 4.29 4.22 2vj3A1 GLU 488 HB2 0.04 0.04 0.05 -0.04 2.09 2.18 2vj3A1 GLU 488 HB3 0.08 0.01 -0.05 -0.04 1.99 1.98 2vj3A1 GLU 488 HG2 0.07 0.06 -0.23 -0.04 2.34 2.20 2vj3A1 GLU 488 HG3 0.05 0.04 -0.03 -0.04 2.34 2.35 2vj3A1 VAL 489 H 0.11 0.36 0.05 -0.55 8.24 8.21 2vj3A1 VAL 489 HA 0.08 0.13 0.63 -0.75 4.13 4.22 2vj3A1 VAL 489 HB 0.07 -0.04 0.03 -0.04 2.12 2.14 2vj3A1 VAL 489 HG13 0.03 0.00 -0.23 -0.04 0.97 0.73 2vj3A1 VAL 489 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.92 2vj3A1 ASN 490 H 0.09 0.20 0.14 -0.55 8.53 8.41 2vj3A1 ASN 490 HA -0.15 0.20 0.85 -0.75 4.76 4.91 2vj3A1 ASN 490 HB2 0.11 0.02 0.12 -0.04 2.88 3.08 2vj3A1 ASN 490 HB3 0.01 -0.06 0.19 -0.04 2.79 2.89 2vj3A1 ASN 490 HD21 -0.08 -0.02 -0.06 -0.04 7.03 6.84 2vj3A1 ASN 490 HD22 0.06 -0.03 -0.00 -0.04 7.74 7.73 2vj3A1 THR 491 H -0.09 0.42 0.19 -0.55 8.28 8.25 2vj3A1 THR 491 HA -0.01 -0.08 0.20 -0.75 4.39 3.75 2vj3A1 THR 491 HB -0.05 -0.01 0.06 -0.04 4.32 4.28 2vj3A1 THR 491 HG23 -0.01 -0.02 -0.25 -0.04 1.22 0.91 2vj3A1 ASP 492 H -0.01 0.11 0.14 -0.55 8.40 8.09 2vj3A1 ASP 492 HA -0.01 0.17 0.83 -0.75 4.63 4.87 2vj3A1 ASP 492 HB2 -0.01 0.13 0.15 -0.04 2.71 2.95 2vj3A1 ASP 492 HB3 -0.01 -0.02 0.23 -0.04 2.70 2.86 2vj3A1 GLU 493 H 0.01 0.36 0.14 -0.55 8.60 8.57 2vj3A1 GLU 493 HA -0.01 0.11 0.36 -0.75 4.29 4.00 2vj3A1 GLU 493 HB2 0.12 0.09 -0.03 -0.04 2.09 2.23 2vj3A1 GLU 493 HB3 0.18 -0.01 -0.12 -0.04 1.99 2.00 2vj3A1 GLU 493 HG2 0.19 -0.03 -0.31 -0.04 2.34 2.15 2vj3A1 GLU 493 HG3 0.08 0.01 -0.12 -0.04 2.34 2.27 2vj3A1 CYS 494 H -0.02 0.07 -0.39 -0.55 8.50 7.60 2vj3A1 CYS 494 HA -0.15 0.15 0.59 -0.75 4.58 4.43 2vj3A1 CYS 494 HB2 -0.03 0.03 -0.04 -0.04 2.97 2.89 2vj3A1 CYS 494 HB3 -0.05 0.07 0.07 -0.04 2.97 3.01 2vj3A1 ALA 495 H -0.05 0.34 -0.36 -0.55 8.40 7.78 2vj3A1 ALA 495 HA -0.04 0.09 0.37 -0.75 4.34 4.01 2vj3A1 ALA 495 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 2vj3A1 SER 496 H -0.09 0.14 -0.29 -0.55 8.46 7.66 2vj3A1 SER 496 HA -0.07 0.14 0.52 -0.75 4.49 4.32 2vj3A1 SER 496 HB2 -0.08 0.03 0.04 -0.04 3.95 3.89 2vj3A1 SER 496 HB3 -0.07 -0.04 -0.01 -0.04 3.93 3.78 2vj3A1 SER 497 H -0.12 0.22 -0.76 -0.55 8.46 7.26 2vj3A1 SER 497 HA -0.13 0.04 0.28 -0.75 4.49 3.92 2vj3A1 SER 497 HB2 -0.08 0.02 -0.08 -0.04 3.95 3.76 2vj3A1 SER 497 HB3 -0.09 0.11 -0.01 -0.04 3.93 3.89 2vj3A1 PRO 498 HA -0.25 0.14 0.31 -0.51 4.44 4.14 2vj3A1 PRO 498 HB2 -1.05 0.01 -0.08 -0.04 2.28 1.12 2vj3A1 PRO 498 HB3 -0.73 0.02 -0.01 -0.04 2.02 1.25 2vj3A1 PRO 498 HG2 -0.73 -0.02 -0.07 -0.04 2.03 1.17 2vj3A1 PRO 498 HG3 -1.04 0.14 -0.03 -0.04 2.03 1.06 2vj3A1 PRO 498 HD2 -0.24 0.07 0.13 -0.04 3.68 3.59 2vj3A1 PRO 498 HD3 -0.29 0.05 0.05 -0.04 3.65 3.42 2vj3A1 CYS 499 H -0.19 0.07 -0.24 -0.55 8.50 7.59 2vj3A1 CYS 499 HA -0.08 0.06 0.39 -0.75 4.58 4.20 2vj3A1 CYS 499 HB2 -0.07 0.10 -0.06 -0.04 2.97 2.90 2vj3A1 CYS 499 HB3 -0.03 0.00 -0.25 -0.04 2.97 2.65 2vj3A1 LEU 500 H -0.08 0.66 0.22 -0.55 8.37 8.61 2vj3A1 LEU 500 HA -0.21 0.05 0.49 -0.75 4.35 3.93 2vj3A1 LEU 500 HB2 -0.11 0.15 -0.05 -0.04 1.64 1.58 2vj3A1 LEU 500 HB3 -0.57 -0.05 0.01 -0.04 1.64 0.99 2vj3A1 LEU 500 HG -0.20 -0.01 0.01 -0.04 1.64 1.40 2vj3A1 LEU 500 HD13 -0.08 0.02 0.02 -0.04 0.93 0.85 2vj3A1 LEU 500 HD23 -0.16 -0.03 -0.01 -0.04 0.89 0.65 2vj3A1 HIS 501 H -0.47 0.11 0.12 -0.55 8.41 7.62 2vj3A1 HIS 501 HA -0.22 -0.01 0.28 -0.75 4.63 3.93 2vj3A1 HIS 501 HB2 -0.77 0.17 -0.10 -0.04 3.26 2.51 2vj3A1 HIS 501 HB3 -0.72 -0.02 0.09 -0.04 3.20 2.50 2vj3A1 HIS 501 HD2 -0.21 -0.02 -0.00 -0.04 6.97 6.69 2vj3A1 HIS 501 HE1 -0.05 0.02 -0.00 -0.04 7.75 7.68 2vj3A1 ASN 502 H -0.11 0.08 -0.27 -0.55 8.53 7.67 2vj3A1 ASN 502 HA -0.06 0.05 0.22 -0.75 4.76 4.22 2vj3A1 ASN 502 HB2 -0.02 0.14 -0.02 -0.04 2.88 2.94 2vj3A1 ASN 502 HB3 -0.02 -0.02 0.11 -0.04 2.79 2.82 2vj3A1 ASN 502 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.91 2vj3A1 ASN 502 HD22 -0.05 0.07 0.02 -0.04 7.74 7.74 2vj3A1 GLY 503 H -0.06 0.18 -0.36 -0.55 8.43 7.65 2vj3A1 GLY 503 HA2 0.00 0.17 0.62 -0.51 4.01 4.29 2vj3A1 GLY 503 HA3 -0.01 -0.04 0.01 -0.51 4.01 3.46 2vj3A1 ARG 504 H 0.01 0.49 0.19 -0.55 8.46 8.60 2vj3A1 ARG 504 HA -0.00 0.05 0.56 -0.75 4.34 4.19 2vj3A1 ARG 504 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 2vj3A1 ARG 504 HB3 0.02 -0.02 0.19 -0.04 1.80 1.95 2vj3A1 ARG 504 HG2 0.01 0.02 -0.26 -0.04 1.67 1.40 2vj3A1 ARG 504 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 2vj3A1 ARG 504 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 2vj3A1 ARG 504 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2vj3A1 CYS 505 H -0.01 0.17 0.21 -0.55 8.50 8.32 2vj3A1 CYS 505 HA 0.04 0.26 0.91 -0.75 4.58 5.03 2vj3A1 CYS 505 HB2 -0.05 0.05 -0.02 -0.04 2.97 2.92 2vj3A1 CYS 505 HB3 -0.03 -0.01 0.11 -0.04 2.97 3.01 2vj3A1 LEU 506 H 0.07 0.59 0.29 -0.55 8.37 8.78 2vj3A1 LEU 506 HA 0.03 0.13 0.95 -0.75 4.35 4.70 2vj3A1 LEU 506 HB2 0.03 0.07 -0.00 -0.04 1.64 1.70 2vj3A1 LEU 506 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 2vj3A1 LEU 506 HG 0.02 0.01 0.06 -0.04 1.64 1.68 2vj3A1 LEU 506 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2vj3A1 LEU 506 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 2vj3A1 ASP 507 H 0.02 0.17 0.15 -0.55 8.40 8.19 2vj3A1 ASP 507 HA 0.06 -0.01 0.59 -0.75 4.63 4.51 2vj3A1 ASP 507 HB2 0.01 -0.10 0.14 -0.04 2.71 2.73 2vj3A1 ASP 507 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 2vj3A1 LYS 508 H 0.04 0.41 0.33 -0.55 8.42 8.64 2vj3A1 LYS 508 HA -0.00 0.16 0.71 -0.75 4.32 4.44 2vj3A1 LYS 508 HB2 0.00 0.02 -0.16 -0.04 1.87 1.69 2vj3A1 LYS 508 HB3 -0.01 -0.12 0.13 -0.04 1.79 1.75 2vj3A1 LYS 508 HG2 0.02 0.02 -0.52 -0.04 1.46 0.94 2vj3A1 LYS 508 HG3 0.00 -0.01 -0.22 -0.04 1.46 1.19 2vj3A1 LYS 508 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2vj3A1 LYS 508 HD3 0.01 0.14 0.02 -0.04 1.68 1.81 2vj3A1 LYS 508 HE2 0.02 -0.01 -0.19 -0.04 2.99 2.77 2vj3A1 LYS 508 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.83 2vj3A1 ILE 509 H -0.03 0.17 0.11 -0.55 8.25 7.96 2vj3A1 ILE 509 HA -0.14 0.19 1.03 -0.75 4.18 4.51 2vj3A1 ILE 509 HB -0.03 -0.02 0.15 -0.04 1.89 1.95 2vj3A1 ILE 509 HG12 -0.17 0.07 -0.03 -0.04 1.49 1.31 2vj3A1 ILE 509 HG13 -0.03 -0.08 -0.11 -0.04 1.21 0.94 2vj3A1 ILE 509 HG23 -0.11 0.00 -0.06 -0.04 0.93 0.72 2vj3A1 ILE 509 HD13 0.08 0.01 -0.01 -0.04 0.88 0.91 2vj3A1 ASN 510 H -0.10 0.22 0.22 -0.55 8.53 8.32 2vj3A1 ASN 510 HA -0.01 -0.02 0.30 -0.75 4.76 4.26 2vj3A1 ASN 510 HB2 -0.03 0.01 -0.35 -0.04 2.88 2.47 2vj3A1 ASN 510 HB3 -0.01 0.15 0.10 -0.04 2.79 2.99 2vj3A1 ASN 510 HD21 0.01 -0.00 0.04 -0.04 7.03 7.04 2vj3A1 ASN 510 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 2vj3A1 GLU 511 H 0.02 0.21 -0.38 -0.55 8.60 7.89 2vj3A1 GLU 511 HA -0.02 0.10 0.65 -0.75 4.29 4.27 2vj3A1 GLU 511 HB2 -0.04 0.20 -0.42 -0.04 2.09 1.79 2vj3A1 GLU 511 HB3 -0.02 -0.14 -0.21 -0.04 1.99 1.58 2vj3A1 GLU 511 HG2 -0.07 -0.02 -0.06 -0.04 2.34 2.14 2vj3A1 GLU 511 HG3 -0.10 0.10 -0.08 -0.04 2.34 2.22 2vj3A1 PHE 512 H -0.36 0.26 0.16 -0.55 8.34 7.84 2vj3A1 PHE 512 HA -0.00 0.20 0.82 -0.75 4.62 4.88 2vj3A1 PHE 512 HB2 -0.04 -0.02 -0.09 -0.04 3.15 2.96 2vj3A1 PHE 512 HB3 -0.03 -0.07 -0.18 -0.04 3.06 2.74 2vj3A1 PHE 512 HD2 -0.09 -0.05 -0.24 -0.04 7.28 6.87 2vj3A1 PHE 512 HE2 -0.25 0.14 -0.03 -0.04 7.38 7.20 2vj3A1 PHE 512 HZ -0.15 -0.01 -0.06 -0.04 7.32 7.07 2vj3A1 GLN 513 H 0.16 0.47 0.22 -0.55 8.47 8.76 2vj3A1 GLN 513 HA 0.06 0.15 0.95 -0.75 4.36 4.77 2vj3A1 GLN 513 HB2 0.03 0.00 -0.12 -0.04 2.15 2.02 2vj3A1 GLN 513 HB3 0.05 -0.05 0.16 -0.04 2.02 2.14 2vj3A1 GLN 513 HG2 0.05 0.02 -0.24 -0.04 2.40 2.19 2vj3A1 GLN 513 HG3 0.04 0.02 0.00 -0.04 2.39 2.42 2vj3A1 GLN 513 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2vj3A1 GLN 513 HE22 0.01 0.00 -0.08 -0.04 7.69 7.59 2vj3A1 CYS 514 H 0.08 0.21 0.12 -0.55 8.50 8.37 2vj3A1 CYS 514 HA 0.07 0.24 0.74 -0.75 4.58 4.88 2vj3A1 CYS 514 HB2 0.05 0.05 -0.00 -0.04 2.97 3.02 2vj3A1 CYS 514 HB3 0.04 -0.04 -0.32 -0.04 2.97 2.61 2vj3A1 GLU 515 H 0.04 1.00 0.26 -0.55 8.60 9.35 2vj3A1 GLU 515 HA 0.04 0.09 0.83 -0.75 4.29 4.50 2vj3A1 GLU 515 HB2 0.03 -0.01 0.02 -0.04 2.09 2.10 2vj3A1 GLU 515 HB3 0.03 -0.07 0.23 -0.04 1.99 2.13 2vj3A1 GLU 515 HG2 0.03 0.06 -0.10 -0.04 2.34 2.29 2vj3A1 GLU 515 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 2vj3A1 CYS 516 H 0.06 0.17 0.02 -0.55 8.50 8.20 2vj3A1 CYS 516 HA 0.05 0.06 0.18 -0.75 4.58 4.12 2vj3A1 CYS 516 HB2 0.09 0.10 0.01 -0.04 2.97 3.12 2vj3A1 CYS 516 HB3 0.15 0.04 -0.19 -0.04 2.97 2.93 2vj3A1 PRO 517 HA 0.07 0.09 0.61 -0.51 4.44 4.70 2vj3A1 PRO 517 HB2 0.15 0.03 0.03 -0.04 2.28 2.44 2vj3A1 PRO 517 HB3 0.06 0.09 0.11 -0.04 2.02 2.24 2vj3A1 PRO 517 HG2 0.22 -0.08 -0.16 -0.04 2.03 1.97 2vj3A1 PRO 517 HG3 0.00 0.46 -0.07 -0.04 2.03 2.38 2vj3A1 PRO 517 HD2 0.07 0.00 0.04 -0.04 3.68 3.75 2vj3A1 PRO 517 HD3 0.03 0.12 -0.02 -0.04 3.65 3.74 2vj3A1 THR 518 H 0.08 0.14 0.15 -0.55 8.28 8.10 2vj3A1 THR 518 HA 0.01 0.05 0.75 -0.75 4.39 4.44 2vj3A1 THR 518 HB 0.02 -0.00 0.14 -0.04 4.32 4.43 2vj3A1 THR 518 HG23 -0.03 0.00 -0.00 -0.04 1.22 1.15 2vj3A1 GLY 519 H -0.42 0.09 -0.01 -0.55 8.43 7.54 2vj3A1 GLY 519 HA2 -0.08 0.10 0.55 -0.51 4.01 4.07 2vj3A1 GLY 519 HA3 -0.21 0.03 0.31 -0.51 4.01 3.62 2vj3A1 PHE 520 H 0.09 0.75 0.28 -0.55 8.34 8.91 2vj3A1 PHE 520 HA -0.08 0.26 0.94 -0.75 4.62 4.99 2vj3A1 PHE 520 HB2 -0.02 0.06 -0.07 -0.04 3.15 3.07 2vj3A1 PHE 520 HB3 -0.02 -0.07 -0.07 -0.04 3.06 2.85 2vj3A1 PHE 520 HD2 -0.16 0.07 -0.47 -0.04 7.28 6.67 2vj3A1 PHE 520 HE2 -0.39 0.01 -0.14 -0.04 7.38 6.81 2vj3A1 PHE 520 HZ -0.33 -0.04 -0.06 -0.04 7.32 6.86 2vj3A1 THR 521 H 0.17 0.42 0.19 -0.55 8.28 8.51 2vj3A1 THR 521 HA 0.09 0.13 0.61 -0.75 4.39 4.47 2vj3A1 THR 521 HB 0.03 0.19 -0.17 -0.04 4.32 4.33 2vj3A1 THR 521 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.06 2vj3A1 GLY 522 H 0.09 -0.18 0.26 -0.55 8.43 8.06 2vj3A1 GLY 522 HA2 0.08 0.19 0.46 -0.51 4.01 4.23 2vj3A1 GLY 522 HA3 0.07 0.17 0.32 -0.51 4.01 4.06 2vj3A1 HIS 523 H 0.16 -0.03 0.29 -0.55 8.41 8.28 2vj3A1 HIS 523 HA 0.03 0.30 0.89 -0.75 4.63 5.10 2vj3A1 HIS 523 HB2 -0.01 0.03 0.11 -0.04 3.26 3.34 2vj3A1 HIS 523 HB3 0.02 -0.04 0.12 -0.04 3.20 3.26 2vj3A1 HIS 523 HD2 -0.03 -0.01 -0.05 -0.04 6.97 6.84 2vj3A1 HIS 523 HE1 -0.60 0.28 0.18 -0.04 7.75 7.56 2vj3A1 LEU 524 H 0.11 -0.15 0.15 -0.55 8.37 7.93 2vj3A1 LEU 524 HA 0.03 0.31 0.75 -0.75 4.35 4.68 2vj3A1 LEU 524 HB2 0.07 -0.12 0.07 -0.04 1.64 1.62 2vj3A1 LEU 524 HB3 0.02 0.13 0.14 -0.04 1.64 1.89 2vj3A1 LEU 524 HG 0.13 -0.06 -0.28 -0.04 1.64 1.38 2vj3A1 LEU 524 HD13 0.11 -0.00 -0.01 -0.04 0.93 0.99 2vj3A1 LEU 524 HD23 0.09 0.04 0.00 -0.04 0.89 0.97 2vj3A1 CYS 525 H 0.08 -0.16 -0.31 -0.55 8.50 7.56 2vj3A1 CYS 525 HA 0.13 -0.07 -0.16 -0.75 4.58 3.72 2vj3A1 CYS 525 HB2 0.01 0.26 -0.02 -0.04 2.97 3.18 2vj3A1 CYS 525 HB3 0.05 0.05 -0.04 -0.04 2.97 2.99 2vj3A1 GLN 526 H 0.10 -0.12 -0.13 -0.55 8.47 7.78 2vj3A1 GLN 526 HA 0.19 0.22 0.57 -0.75 4.36 4.59 2vj3A1 GLN 526 HB2 0.08 0.04 0.05 -0.04 2.15 2.27 2vj3A1 GLN 526 HB3 0.05 0.05 -0.06 -0.04 2.02 2.02 2vj3A1 GLN 526 HG2 0.08 -0.21 0.08 -0.04 2.40 2.31 2vj3A1 GLN 526 HG3 0.07 0.06 -0.13 -0.04 2.39 2.35 2vj3A1 GLN 526 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 2vj3A1 GLN 526 HE22 0.05 0.01 -0.05 -0.04 7.69 7.66 2vj3A1 VAL 527 H 0.12 0.24 0.13 -0.55 8.24 8.19 2vj3A1 VAL 527 HA 0.06 0.07 0.56 -0.75 4.13 4.06 2vj3A1 VAL 527 HB 0.06 0.09 0.18 -0.04 2.12 2.40 2vj3A1 VAL 527 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 2vj3A1 VAL 527 HG23 0.05 -0.04 0.03 -0.04 0.95 0.95 2vj3A1 ASP 528 H -0.02 0.19 0.22 -0.55 8.40 8.23 2vj3A1 ASP 528 HA -0.37 0.17 0.82 -0.75 4.63 4.50 2vj3A1 ASP 528 HB2 0.02 0.09 0.09 -0.04 2.71 2.87 2vj3A1 ASP 528 HB3 -0.28 -0.00 0.18 -0.04 2.70 2.56 2vj3A1 LEU 529 H -0.47 0.50 0.24 -0.55 8.37 8.09 2vj3A1 LEU 529 HA -0.18 0.10 0.54 -0.75 4.35 4.06 2vj3A1 LEU 529 HB2 -0.23 0.08 0.06 -0.04 1.64 1.51 2vj3A1 LEU 529 HB3 -0.11 -0.00 0.08 -0.04 1.64 1.57 2vj3A1 LEU 529 HG -0.14 0.00 -0.19 -0.04 1.64 1.28 2vj3A1 LEU 529 HD13 -0.09 -0.01 -0.27 -0.04 0.93 0.51 2vj3A1 LEU 529 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2vj3A1 HIS 530 H -0.47 -0.01 -0.28 -0.55 8.41 7.10 2vj3A1 HIS 530 HA -0.12 0.03 0.13 -0.75 4.63 3.92 2vj3A1 HIS 530 HB2 -0.06 0.19 0.05 -0.04 3.26 3.41 2vj3A1 HIS 530 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.13 2vj3A1 HIS 530 HD2 -0.03 -0.02 -0.03 -0.04 6.97 6.85 2vj3A1 HIS 530 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66