============================================================================= 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 24 0.900 3.178 -3.293 -22.664 -99.200 -91.000 HIS 29 0.900 1.779 -7.134 -18.852 -99.200 -91.000 PHE 34 1.000 16.190 -0.139 -14.563 -99.200 -91.000 HIS 35 0.900 20.804 -7.871 -14.514 -99.200 -91.000 PHE 61 1.000 13.585 3.383 -6.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vjfB1 GLU 428 HA 0.01 -0.04 0.18 -0.75 4.29 3.68 2vjfB1 GLU 428 HB2 0.00 0.02 0.06 -0.04 2.09 2.14 2vjfB1 GLU 428 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 2vjfB1 GLU 428 HG2 0.01 -0.04 0.10 -0.04 2.34 2.36 2vjfB1 GLU 428 HG3 0.00 0.00 0.06 -0.04 2.34 2.37 2vjfB1 ASP 429 H 0.01 0.23 0.12 -0.55 8.40 8.21 2vjfB1 ASP 429 HA 0.01 0.14 0.32 -0.75 4.63 4.34 2vjfB1 ASP 429 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 2vjfB1 ASP 429 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 2vjfB1 CYS 430 H 0.01 0.00 0.24 -0.55 8.50 8.20 2vjfB1 CYS 430 HA 0.01 0.11 0.09 -0.75 4.58 4.03 2vjfB1 CYS 430 HB2 0.01 -0.06 -0.15 -0.04 2.97 2.72 2vjfB1 CYS 430 HB3 0.01 0.08 -0.11 -0.04 2.97 2.90 2vjfB1 GLN 431 H 0.01 0.51 -0.02 -0.55 8.47 8.42 2vjfB1 GLN 431 HA 0.01 0.16 0.59 -0.75 4.36 4.36 2vjfB1 GLN 431 HB2 0.01 0.05 0.08 -0.04 2.15 2.24 2vjfB1 GLN 431 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2vjfB1 GLN 431 HG2 0.01 0.10 -0.02 -0.04 2.40 2.45 2vjfB1 GLN 431 HG3 0.01 0.04 -0.22 -0.04 2.39 2.18 2vjfB1 GLN 431 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 2vjfB1 GLN 431 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 2vjfB1 ASN 432 H 0.01 0.12 0.14 -0.55 8.53 8.26 2vjfB1 ASN 432 HA 0.01 0.11 0.63 -0.75 4.76 4.75 2vjfB1 ASN 432 HB2 0.02 0.09 0.22 -0.04 2.88 3.17 2vjfB1 ASN 432 HB3 0.02 -0.01 0.11 -0.04 2.79 2.87 2vjfB1 ASN 432 HD21 0.02 -0.09 0.07 -0.04 7.03 6.99 2vjfB1 ASN 432 HD22 0.02 0.01 0.17 -0.04 7.74 7.90 2vjfB1 LEU 433 H 0.01 0.21 -0.33 -0.55 8.37 7.71 2vjfB1 LEU 433 HA 0.01 0.10 0.42 -0.75 4.35 4.13 2vjfB1 LEU 433 HB2 0.00 0.16 0.05 -0.04 1.64 1.82 2vjfB1 LEU 433 HB3 0.00 -0.02 0.10 -0.04 1.64 1.68 2vjfB1 LEU 433 HG 0.01 -0.08 0.00 -0.04 1.64 1.53 2vjfB1 LEU 433 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2vjfB1 LEU 433 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 2vjfB1 LEU 434 H 0.01 0.24 -0.65 -0.55 8.37 7.42 2vjfB1 LEU 434 HA 0.01 0.11 0.75 -0.75 4.35 4.46 2vjfB1 LEU 434 HB2 0.01 0.17 0.05 -0.04 1.64 1.83 2vjfB1 LEU 434 HB3 0.01 -0.04 0.10 -0.04 1.64 1.66 2vjfB1 LEU 434 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 2vjfB1 LEU 434 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2vjfB1 LEU 434 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2vjfB1 LYS 435 H 0.01 0.33 -0.24 -0.55 8.42 7.96 2vjfB1 LYS 435 HA 0.01 0.08 0.64 -0.75 4.32 4.29 2vjfB1 LYS 435 HB2 0.01 0.13 0.14 -0.04 1.87 2.10 2vjfB1 LYS 435 HB3 0.01 0.04 0.10 -0.04 1.79 1.89 2vjfB1 LYS 435 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 2vjfB1 LYS 435 HG3 0.01 -0.01 0.08 -0.04 1.46 1.49 2vjfB1 LYS 435 HD2 0.01 -0.01 0.11 -0.04 1.69 1.77 2vjfB1 LYS 435 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 2vjfB1 LYS 435 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2vjfB1 LYS 435 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2vjfB1 PRO 436 HA 0.01 0.08 0.50 -0.51 4.44 4.51 2vjfB1 PRO 436 HB2 0.01 0.02 -0.18 -0.04 2.28 2.08 2vjfB1 PRO 436 HB3 0.00 -0.07 -0.24 -0.04 2.02 1.68 2vjfB1 PRO 436 HG2 0.00 0.10 -0.00 -0.04 2.03 2.09 2vjfB1 PRO 436 HG3 0.00 0.04 -0.05 -0.04 2.03 1.98 2vjfB1 PRO 436 HD2 0.01 0.09 0.13 -0.04 3.68 3.86 2vjfB1 PRO 436 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2vjfB1 CYS 437 H 0.01 0.68 0.21 -0.55 8.50 8.85 2vjfB1 CYS 437 HA 0.02 0.12 0.31 -0.75 4.58 4.26 2vjfB1 CYS 437 HB2 0.02 0.10 0.05 -0.04 2.97 3.10 2vjfB1 CYS 437 HB3 0.02 -0.18 0.22 -0.04 2.97 2.99 2vjfB1 SER 438 H 0.01 0.48 0.36 -0.55 8.46 8.76 2vjfB1 SER 438 HA 0.01 0.18 0.41 -0.75 4.49 4.34 2vjfB1 SER 438 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2vjfB1 SER 438 HB3 0.01 0.06 0.17 -0.04 3.93 4.13 2vjfB1 LEU 439 H 0.01 -0.16 -0.21 -0.55 8.37 7.47 2vjfB1 LEU 439 HA 0.01 0.26 0.67 -0.75 4.35 4.53 2vjfB1 LEU 439 HB2 0.02 -0.24 0.15 -0.04 1.64 1.53 2vjfB1 LEU 439 HB3 0.01 0.09 -0.00 -0.04 1.64 1.70 2vjfB1 LEU 439 HG 0.00 -0.07 -0.03 -0.04 1.64 1.51 2vjfB1 LEU 439 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 2vjfB1 LEU 439 HD23 -0.00 0.05 -0.07 -0.04 0.89 0.83 2vjfB1 CYS 440 H 0.03 -0.12 0.05 -0.55 8.50 7.91 2vjfB1 CYS 440 HA 0.02 0.24 0.48 -0.75 4.58 4.56 2vjfB1 CYS 440 HB2 0.01 0.11 0.07 -0.04 2.97 3.12 2vjfB1 CYS 440 HB3 0.05 -0.01 0.06 -0.04 2.97 3.04 2vjfB1 GLU 441 H 0.01 0.10 -0.21 -0.55 8.60 7.96 2vjfB1 GLU 441 HA 0.01 0.22 0.18 -0.75 4.29 3.95 2vjfB1 GLU 441 HB2 0.00 0.13 -0.15 -0.04 2.09 2.03 2vjfB1 GLU 441 HB3 0.00 -0.04 0.13 -0.04 1.99 2.05 2vjfB1 GLU 441 HG2 0.01 0.07 -0.10 -0.04 2.34 2.27 2vjfB1 GLU 441 HG3 0.01 0.04 -0.52 -0.04 2.34 1.83 2vjfB1 LYS 442 H 0.00 -0.27 -0.22 -0.55 8.42 7.39 2vjfB1 LYS 442 HA -0.00 0.21 0.69 -0.75 4.32 4.47 2vjfB1 LYS 442 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 2vjfB1 LYS 442 HB3 -0.01 0.17 -0.19 -0.04 1.79 1.73 2vjfB1 LYS 442 HG2 -0.01 -0.13 -0.19 -0.04 1.46 1.09 2vjfB1 LYS 442 HG3 -0.03 -0.06 -0.13 -0.04 1.46 1.20 2vjfB1 LYS 442 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 2vjfB1 LYS 442 HD3 -0.01 0.17 -0.03 -0.04 1.68 1.77 2vjfB1 LYS 442 HE2 -0.04 -0.08 -0.03 -0.04 2.99 2.80 2vjfB1 LYS 442 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2vjfB1 ARG 443 H 0.01 -0.12 0.19 -0.55 8.46 7.98 2vjfB1 ARG 443 HA 0.00 0.32 0.79 -0.75 4.34 4.69 2vjfB1 ARG 443 HB2 0.01 -0.21 0.12 -0.04 1.90 1.79 2vjfB1 ARG 443 HB3 0.02 0.05 0.17 -0.04 1.80 2.00 2vjfB1 ARG 443 HG2 -0.01 0.13 0.10 -0.04 1.67 1.85 2vjfB1 ARG 443 HG3 -0.03 0.04 -0.28 -0.04 1.67 1.36 2vjfB1 ARG 443 HD2 0.00 -0.08 0.06 -0.04 3.22 3.16 2vjfB1 ARG 443 HD3 -0.09 0.09 0.01 -0.04 3.22 3.20 2vjfB1 PRO 444 HA 0.00 0.24 0.47 -0.51 4.44 4.64 2vjfB1 PRO 444 HB2 -0.02 -0.04 -0.11 -0.04 2.28 2.07 2vjfB1 PRO 444 HB3 -0.01 0.17 0.03 -0.04 2.02 2.17 2vjfB1 PRO 444 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 2vjfB1 PRO 444 HG3 0.00 0.13 0.04 -0.04 2.03 2.16 2vjfB1 PRO 444 HD2 0.01 0.00 0.24 -0.04 3.68 3.88 2vjfB1 PRO 444 HD3 0.00 0.21 0.23 -0.04 3.65 4.05 2vjfB1 ARG 445 H 0.00 0.44 -0.01 -0.55 8.46 8.34 2vjfB1 ARG 445 HA 0.01 -0.08 0.11 -0.75 4.34 3.63 2vjfB1 ARG 445 HB2 0.00 0.09 0.09 -0.04 1.90 2.04 2vjfB1 ARG 445 HB3 0.01 -0.07 -0.24 -0.04 1.80 1.45 2vjfB1 ARG 445 HG2 0.01 -0.23 -0.44 -0.04 1.67 0.97 2vjfB1 ARG 445 HG3 0.01 0.28 -0.19 -0.04 1.67 1.73 2vjfB1 ARG 445 HD2 0.01 0.16 -0.07 -0.04 3.22 3.27 2vjfB1 ARG 445 HD3 0.02 -0.10 -0.12 -0.04 3.22 2.97 2vjfB1 ASP 446 H 0.00 0.20 0.11 -0.55 8.40 8.16 2vjfB1 ASP 446 HA -0.07 0.27 0.85 -0.75 4.63 4.92 2vjfB1 ASP 446 HB2 -0.27 0.10 0.30 -0.04 2.71 2.80 2vjfB1 ASP 446 HB3 -0.12 0.08 -0.05 -0.04 2.70 2.56 2vjfB1 GLY 447 H 0.03 0.53 0.07 -0.55 8.43 8.52 2vjfB1 GLY 447 HA2 0.19 0.32 0.94 -0.51 4.01 4.95 2vjfB1 GLY 447 HA3 0.12 -0.01 -0.15 -0.51 4.01 3.47 2vjfB1 ASN 448 H 0.05 0.69 0.19 -0.55 8.53 8.90 2vjfB1 ASN 448 HA 0.01 0.10 0.52 -0.75 4.76 4.63 2vjfB1 ASN 448 HB2 -0.02 0.02 -0.08 -0.04 2.88 2.76 2vjfB1 ASN 448 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.68 2vjfB1 ASN 448 HD21 -0.05 0.01 -0.19 -0.04 7.03 6.76 2vjfB1 ASN 448 HD22 -0.03 0.01 -0.16 -0.04 7.74 7.52 2vjfB1 ILE 449 H -0.01 0.55 0.28 -0.55 8.25 8.52 2vjfB1 ILE 449 HA -0.03 0.22 0.94 -0.75 4.18 4.56 2vjfB1 ILE 449 HB 0.03 -0.02 0.33 -0.04 1.89 2.18 2vjfB1 ILE 449 HG12 -0.00 0.07 -0.02 -0.04 1.49 1.50 2vjfB1 ILE 449 HG13 0.01 0.04 -0.14 -0.04 1.21 1.09 2vjfB1 ILE 449 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2vjfB1 ILE 449 HD13 0.02 -0.03 0.04 -0.04 0.88 0.87 2vjfB1 ILE 450 H -0.07 0.68 0.34 -0.55 8.25 8.65 2vjfB1 ILE 450 HA -0.32 0.25 0.90 -0.75 4.18 4.25 2vjfB1 ILE 450 HB -0.04 -0.01 0.03 -0.04 1.89 1.83 2vjfB1 ILE 450 HG12 -0.08 0.04 -0.29 -0.04 1.49 1.13 2vjfB1 ILE 450 HG13 -0.08 -0.17 -0.59 -0.04 1.21 0.34 2vjfB1 ILE 450 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 2vjfB1 ILE 450 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.62 2vjfB1 HIS 451 H -0.27 0.72 0.18 -0.55 8.41 8.49 2vjfB1 HIS 451 HA 0.02 0.02 0.76 -0.75 4.63 4.67 2vjfB1 HIS 451 HB2 0.02 -0.04 0.03 -0.04 3.26 3.23 2vjfB1 HIS 451 HB3 0.02 0.37 0.07 -0.04 3.20 3.62 2vjfB1 HIS 451 HD2 0.06 0.04 -0.22 -0.04 6.97 6.80 2vjfB1 HIS 451 HE1 0.05 -0.03 -0.25 -0.04 7.75 7.48 2vjfB1 GLY 452 H 0.07 0.15 0.10 -0.55 8.43 8.20 2vjfB1 GLY 452 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 2vjfB1 GLY 452 HA3 0.06 0.03 0.60 -0.51 4.01 4.19 2vjfB1 ARG 453 H 0.05 0.14 0.20 -0.55 8.46 8.29 2vjfB1 ARG 453 HA 0.01 0.24 0.85 -0.75 4.34 4.69 2vjfB1 ARG 453 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 2vjfB1 ARG 453 HB3 0.01 0.02 0.19 -0.04 1.80 1.97 2vjfB1 ARG 453 HG2 0.02 -0.06 -0.12 -0.04 1.67 1.47 2vjfB1 ARG 453 HG3 0.01 0.01 -0.00 -0.04 1.67 1.64 2vjfB1 ARG 453 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 2vjfB1 ARG 453 HD3 0.01 0.17 -0.12 -0.04 3.22 3.24 2vjfB1 THR 454 H 0.09 0.35 -0.12 -0.55 8.28 8.05 2vjfB1 THR 454 HA -0.01 0.21 0.86 -0.75 4.39 4.69 2vjfB1 THR 454 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 2vjfB1 THR 454 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.11 2vjfB1 GLY 455 H -0.12 0.29 0.18 -0.55 8.43 8.23 2vjfB1 GLY 455 HA2 -0.38 0.38 0.87 -0.51 4.01 4.38 2vjfB1 GLY 455 HA3 -0.14 -0.03 0.12 -0.51 4.01 3.45 2vjfB1 HIS 456 H -0.06 0.58 0.33 -0.55 8.41 8.72 2vjfB1 HIS 456 HA 0.01 0.21 0.95 -0.75 4.63 5.05 2vjfB1 HIS 456 HB2 0.06 -0.03 0.18 -0.04 3.26 3.43 2vjfB1 HIS 456 HB3 0.03 -0.01 -0.01 -0.04 3.20 3.17 2vjfB1 HIS 456 HD2 0.03 0.03 0.01 -0.04 6.97 7.01 2vjfB1 HIS 456 HE1 0.07 0.03 -0.09 -0.04 7.75 7.72 2vjfB1 LEU 457 H 0.06 0.27 0.01 -0.55 8.37 8.16 2vjfB1 LEU 457 HA 0.03 0.19 0.85 -0.75 4.35 4.67 2vjfB1 LEU 457 HB2 -0.01 -0.04 -0.14 -0.04 1.64 1.41 2vjfB1 LEU 457 HB3 0.01 0.03 0.12 -0.04 1.64 1.76 2vjfB1 LEU 457 HG 0.00 0.06 -0.16 -0.04 1.64 1.51 2vjfB1 LEU 457 HD13 -0.00 0.01 -0.45 -0.04 0.93 0.45 2vjfB1 LEU 457 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.78 2vjfB1 VAL 458 H 0.04 0.14 0.11 -0.55 8.24 7.98 2vjfB1 VAL 458 HA 0.03 0.29 0.84 -0.75 4.13 4.53 2vjfB1 VAL 458 HB 0.02 0.03 0.13 -0.04 2.12 2.27 2vjfB1 VAL 458 HG13 0.06 -0.00 -0.23 -0.04 0.97 0.76 2vjfB1 VAL 458 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 2vjfB1 THR 459 H 0.03 0.23 0.22 -0.55 8.28 8.21 2vjfB1 THR 459 HA 0.02 -0.00 0.96 -0.75 4.39 4.62 2vjfB1 THR 459 HB 0.02 -0.14 0.13 -0.04 4.32 4.29 2vjfB1 THR 459 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2vjfB1 CYS 460 H 0.04 -0.00 0.18 -0.55 8.50 8.17 2vjfB1 CYS 460 HA 0.05 0.07 0.86 -0.75 4.58 4.80 2vjfB1 CYS 460 HB2 0.08 0.01 0.21 -0.04 2.97 3.23 2vjfB1 CYS 460 HB3 0.04 0.13 0.08 -0.04 2.97 3.18 2vjfB1 PHE 461 H 0.18 0.22 0.09 -0.55 8.34 8.27 2vjfB1 PHE 461 HA -0.02 0.13 0.44 -0.75 4.62 4.41 2vjfB1 PHE 461 HB2 -0.07 0.13 0.02 -0.04 3.15 3.19 2vjfB1 PHE 461 HB3 -0.01 -0.04 0.11 -0.04 3.06 3.07 2vjfB1 PHE 461 HD2 -0.01 0.02 -0.19 -0.04 7.28 7.06 2vjfB1 PHE 461 HE2 -0.00 0.10 -0.26 -0.04 7.38 7.17 2vjfB1 PHE 461 HZ 0.00 0.08 -0.03 -0.04 7.32 7.33 2vjfB1 HIS 462 H 0.21 0.11 -0.02 -0.55 8.41 8.16 2vjfB1 HIS 462 HA -0.14 0.14 0.43 -0.75 4.63 4.30 2vjfB1 HIS 462 HB2 0.02 0.08 0.11 -0.04 3.26 3.43 2vjfB1 HIS 462 HB3 0.00 -0.13 0.10 -0.04 3.20 3.12 2vjfB1 HIS 462 HD2 -0.02 0.03 0.01 -0.04 6.97 6.95 2vjfB1 HIS 462 HE1 -0.02 0.05 -0.06 -0.04 7.75 7.68 2vjfB1 CYS 463 H 0.10 0.00 -0.23 -0.55 8.50 7.82 2vjfB1 CYS 463 HA -0.13 0.12 0.39 -0.75 4.58 4.21 2vjfB1 CYS 463 HB2 0.03 -0.09 0.11 -0.04 2.97 2.98 2vjfB1 CYS 463 HB3 -0.00 0.09 -0.01 -0.04 2.97 3.01 2vjfB1 ALA 464 H -0.05 0.42 -0.19 -0.55 8.40 8.03 2vjfB1 ALA 464 HA -0.05 0.04 0.49 -0.75 4.34 4.06 2vjfB1 ALA 464 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.36 2vjfB1 ARG 465 H -0.30 0.56 -0.17 -0.55 8.46 8.00 2vjfB1 ARG 465 HA -0.22 0.04 0.47 -0.75 4.34 3.87 2vjfB1 ARG 465 HB2 -0.43 0.14 0.19 -0.04 1.90 1.75 2vjfB1 ARG 465 HB3 -0.28 -0.01 -0.06 -0.04 1.80 1.41 2vjfB1 ARG 465 HG2 -0.33 0.00 0.01 -0.04 1.67 1.31 2vjfB1 ARG 465 HG3 -0.72 -0.03 -0.02 -0.04 1.67 0.86 2vjfB1 ARG 465 HD2 -1.32 -0.02 -0.08 -0.04 3.22 1.76 2vjfB1 ARG 465 HD3 -1.04 -0.04 -0.21 -0.04 3.22 1.89 2vjfB1 ARG 466 H -0.25 0.44 -0.10 -0.55 8.46 7.99 2vjfB1 ARG 466 HA -0.15 0.03 0.44 -0.75 4.34 3.92 2vjfB1 ARG 466 HB2 -0.18 0.09 0.19 -0.04 1.90 1.95 2vjfB1 ARG 466 HB3 -0.12 -0.00 -0.01 -0.04 1.80 1.62 2vjfB1 ARG 466 HG2 -0.42 0.04 0.04 -0.04 1.67 1.28 2vjfB1 ARG 466 HG3 -0.42 -0.08 -0.04 -0.04 1.67 1.08 2vjfB1 ARG 466 HD2 -0.10 0.02 -0.01 -0.04 3.22 3.09 2vjfB1 ARG 466 HD3 -0.13 0.01 0.01 -0.04 3.22 3.06 2vjfB1 LEU 467 H -0.10 0.48 -0.14 -0.55 8.37 8.07 2vjfB1 LEU 467 HA -0.05 0.01 0.39 -0.75 4.35 3.95 2vjfB1 LEU 467 HB2 -0.05 0.09 0.15 -0.04 1.64 1.78 2vjfB1 LEU 467 HB3 -0.03 0.06 -0.09 -0.04 1.64 1.54 2vjfB1 LEU 467 HG -0.04 0.06 0.05 -0.04 1.64 1.67 2vjfB1 LEU 467 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2vjfB1 LEU 467 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 2vjfB1 LYS 468 H -0.07 0.43 -0.22 -0.55 8.42 8.00 2vjfB1 LYS 468 HA -0.03 0.12 0.42 -0.75 4.32 4.08 2vjfB1 LYS 468 HB2 -0.05 -0.02 0.05 -0.04 1.87 1.82 2vjfB1 LYS 468 HB3 -0.07 0.05 0.10 -0.04 1.79 1.83 2vjfB1 LYS 468 HG2 -0.03 -0.00 -0.12 -0.04 1.46 1.27 2vjfB1 LYS 468 HG3 -0.01 0.07 0.01 -0.04 1.46 1.49 2vjfB1 LYS 468 HD2 -0.02 -0.10 -0.22 -0.04 1.69 1.30 2vjfB1 LYS 468 HD3 -0.03 -0.04 -0.08 -0.04 1.68 1.49 2vjfB1 LYS 468 HE2 -0.00 0.30 -0.16 -0.04 2.99 3.09 2vjfB1 LYS 468 HE3 0.00 -0.03 -0.31 -0.04 2.99 2.60 2vjfB1 LYS 469 H -0.07 0.54 -0.11 -0.55 8.42 8.23 2vjfB1 LYS 469 HA -0.04 0.02 0.47 -0.75 4.32 4.02 2vjfB1 LYS 469 HB2 -0.08 0.04 0.14 -0.04 1.87 1.94 2vjfB1 LYS 469 HB3 -0.07 0.08 0.14 -0.04 1.79 1.90 2vjfB1 LYS 469 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.37 2vjfB1 LYS 469 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 2vjfB1 LYS 469 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.54 2vjfB1 LYS 469 HD3 -0.05 -0.00 -0.02 -0.04 1.68 1.56 2vjfB1 LYS 469 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 2vjfB1 LYS 469 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 2vjfB1 ALA 470 H -0.05 0.48 -0.23 -0.55 8.40 8.06 2vjfB1 ALA 470 HA -0.03 0.04 0.47 -0.75 4.34 4.06 2vjfB1 ALA 470 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.43 2vjfB1 GLY 471 H -0.02 0.41 -0.71 -0.55 8.43 7.56 2vjfB1 GLY 471 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 2vjfB1 GLY 471 HA3 -0.01 -0.02 0.46 -0.51 4.01 3.93 2vjfB1 ALA 472 H -0.02 0.28 -0.29 -0.55 8.40 7.82 2vjfB1 ALA 472 HA -0.01 0.01 0.47 -0.75 4.34 4.05 2vjfB1 ALA 472 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.37 2vjfB1 SER 473 H -0.01 0.06 0.05 -0.55 8.46 8.02 2vjfB1 SER 473 HA 0.02 0.10 0.61 -0.75 4.49 4.47 2vjfB1 SER 473 HB2 0.00 -0.05 -0.49 -0.04 3.95 3.37 2vjfB1 SER 473 HB3 -0.00 0.04 -0.13 -0.04 3.93 3.79 2vjfB1 CYS 474 H 0.05 0.72 0.06 -0.55 8.50 8.79 2vjfB1 CYS 474 HA 0.05 0.14 0.44 -0.75 4.58 4.46 2vjfB1 CYS 474 HB2 0.26 0.18 0.03 -0.04 2.97 3.41 2vjfB1 CYS 474 HB3 0.08 -0.29 0.16 -0.04 2.97 2.88 2vjfB1 PRO 475 HA -0.03 0.15 0.34 -0.51 4.44 4.39 2vjfB1 PRO 475 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.23 2vjfB1 PRO 475 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 2vjfB1 PRO 475 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 2vjfB1 PRO 475 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2vjfB1 PRO 475 HD2 0.02 0.00 0.22 -0.04 3.68 3.87 2vjfB1 PRO 475 HD3 0.00 0.29 0.19 -0.04 3.65 4.09 2vjfB1 ILE 476 H -0.11 -0.08 -0.42 -0.55 8.25 7.09 2vjfB1 ILE 476 HA -0.13 0.26 0.78 -0.75 4.18 4.34 2vjfB1 ILE 476 HB -0.91 -0.09 0.03 -0.04 1.89 0.87 2vjfB1 ILE 476 HG12 -0.15 -0.09 -0.07 -0.04 1.49 1.14 2vjfB1 ILE 476 HG13 -0.20 -0.01 -0.05 -0.04 1.21 0.91 2vjfB1 ILE 476 HG23 -0.29 0.02 -0.12 -0.04 0.93 0.50 2vjfB1 ILE 476 HD13 -0.06 0.04 -0.14 -0.04 0.88 0.68 2vjfB1 CYS 477 H -0.14 -0.07 -0.00 -0.55 8.50 7.74 2vjfB1 CYS 477 HA -0.08 0.32 0.90 -0.75 4.58 4.97 2vjfB1 CYS 477 HB2 -0.07 0.05 0.08 -0.04 2.97 2.99 2vjfB1 CYS 477 HB3 -0.00 0.03 -0.06 -0.04 2.97 2.90 2vjfB1 LYS 478 H -0.05 0.32 -0.04 -0.55 8.42 8.09 2vjfB1 LYS 478 HA -0.02 0.11 0.19 -0.75 4.32 3.84 2vjfB1 LYS 478 HB2 -0.04 0.24 -0.10 -0.04 1.87 1.94 2vjfB1 LYS 478 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.81 2vjfB1 LYS 478 HG2 -0.04 0.01 -0.44 -0.04 1.46 0.96 2vjfB1 LYS 478 HG3 -0.03 -0.01 -0.15 -0.04 1.46 1.23 2vjfB1 LYS 478 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.52 2vjfB1 LYS 478 HD3 -0.02 0.04 -0.12 -0.04 1.68 1.54 2vjfB1 LYS 478 HE2 -0.03 0.11 -0.15 -0.04 2.99 2.87 2vjfB1 LYS 478 HE3 -0.02 -0.04 -0.08 -0.04 2.99 2.82 2vjfB1 LYS 479 H -0.06 -0.10 -0.28 -0.55 8.42 7.43 2vjfB1 LYS 479 HA -0.04 0.19 0.75 -0.75 4.32 4.46 2vjfB1 LYS 479 HB2 -0.36 -0.11 -0.02 -0.04 1.87 1.34 2vjfB1 LYS 479 HB3 -0.11 0.09 0.00 -0.04 1.79 1.73 2vjfB1 LYS 479 HG2 -0.11 0.05 -0.03 -0.04 1.46 1.34 2vjfB1 LYS 479 HG3 -0.19 0.04 -0.15 -0.04 1.46 1.12 2vjfB1 LYS 479 HD2 -0.65 -0.02 -0.04 -0.04 1.69 0.95 2vjfB1 LYS 479 HD3 -0.14 -0.00 -0.02 -0.04 1.68 1.47 2vjfB1 LYS 479 HE2 -0.10 0.05 -0.03 -0.04 2.99 2.87 2vjfB1 LYS 479 HE3 -0.19 -0.03 -0.03 -0.04 2.99 2.70 2vjfB1 GLU 480 H 0.00 0.13 0.12 -0.55 8.60 8.30 2vjfB1 GLU 480 HA 0.02 0.11 0.42 -0.75 4.29 4.09 2vjfB1 GLU 480 HB2 0.01 0.02 0.11 -0.04 2.09 2.20 2vjfB1 GLU 480 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 2vjfB1 GLU 480 HG2 0.02 0.12 -0.26 -0.04 2.34 2.18 2vjfB1 GLU 480 HG3 0.01 0.05 -0.02 -0.04 2.34 2.35 2vjfB1 ILE 481 H 0.04 0.27 0.13 -0.55 8.25 8.14 2vjfB1 ILE 481 HA 0.08 0.09 0.69 -0.75 4.18 4.28 2vjfB1 ILE 481 HB 0.01 0.09 0.12 -0.04 1.89 2.07 2vjfB1 ILE 481 HG12 0.06 -0.11 -0.13 -0.04 1.49 1.27 2vjfB1 ILE 481 HG13 0.05 -0.01 -0.08 -0.04 1.21 1.12 2vjfB1 ILE 481 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.69 2vjfB1 ILE 481 HD13 0.00 0.07 -0.34 -0.04 0.88 0.57 2vjfB1 GLN 482 H 0.05 0.43 0.34 -0.55 8.47 8.75 2vjfB1 GLN 482 HA 0.02 0.12 0.64 -0.75 4.36 4.39 2vjfB1 GLN 482 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 2vjfB1 GLN 482 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 2vjfB1 GLN 482 HG2 0.03 0.02 -0.01 -0.04 2.40 2.40 2vjfB1 GLN 482 HG3 0.06 0.11 0.01 -0.04 2.39 2.53 2vjfB1 GLN 482 HE21 0.04 -0.03 0.04 -0.04 6.97 6.98 2vjfB1 GLN 482 HE22 0.04 0.06 0.01 -0.04 7.69 7.76 2vjfB1 LEU 483 H 0.00 0.34 0.12 -0.55 8.37 8.28 2vjfB1 LEU 483 HA 0.02 0.14 0.74 -0.75 4.35 4.49 2vjfB1 LEU 483 HB2 0.01 0.06 -0.36 -0.04 1.64 1.30 2vjfB1 LEU 483 HB3 0.00 -0.07 -0.07 -0.04 1.64 1.46 2vjfB1 LEU 483 HG 0.03 0.00 -0.22 -0.04 1.64 1.42 2vjfB1 LEU 483 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 2vjfB1 LEU 483 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.75 2vjfB1 VAL 484 H 0.04 0.24 0.13 -0.55 8.24 8.10 2vjfB1 VAL 484 HA 0.04 0.36 1.00 -0.75 4.13 4.78 2vjfB1 VAL 484 HB -0.03 -0.01 0.04 -0.04 2.12 2.07 2vjfB1 VAL 484 HG13 0.00 -0.02 -0.27 -0.04 0.97 0.65 2vjfB1 VAL 484 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.65 2vjfB1 ILE 485 H 0.11 0.58 0.22 -0.55 8.25 8.61 2vjfB1 ILE 485 HA 0.09 0.13 0.81 -0.75 4.18 4.45 2vjfB1 ILE 485 HB 0.02 -0.03 0.02 -0.04 1.89 1.86 2vjfB1 ILE 485 HG12 0.03 -0.06 -0.36 -0.04 1.49 1.06 2vjfB1 ILE 485 HG13 0.01 0.02 -0.13 -0.04 1.21 1.06 2vjfB1 ILE 485 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.61 2vjfB1 ILE 485 HD13 0.03 0.04 -0.07 -0.04 0.88 0.85 2vjfB1 LYS 486 H -0.35 0.17 0.17 -0.55 8.42 7.86 2vjfB1 LYS 486 HA -0.37 0.26 0.98 -0.75 4.32 4.43 2vjfB1 LYS 486 HB2 -1.98 -0.06 0.12 -0.04 1.87 -0.09 2vjfB1 LYS 486 HB3 -0.66 -0.00 0.19 -0.04 1.79 1.27 2vjfB1 LYS 486 HG2 -0.45 -0.01 -0.04 -0.04 1.46 0.92 2vjfB1 LYS 486 HG3 -0.95 0.10 -0.34 -0.04 1.46 0.23 2vjfB1 LYS 486 HD2 -0.42 0.04 0.06 -0.04 1.69 1.33 2vjfB1 LYS 486 HD3 -0.53 -0.11 0.05 -0.04 1.68 1.05 2vjfB1 LYS 486 HE2 -0.12 -0.00 0.00 -0.04 2.99 2.83 2vjfB1 LYS 486 HE3 -0.37 0.06 -0.03 -0.04 2.99 2.60 2vjfB1 VAL 487 H -0.28 0.77 0.36 -0.55 8.24 8.54 2vjfB1 VAL 487 HA -0.14 0.13 0.77 -0.75 4.13 4.14 2vjfB1 VAL 487 HB -0.11 -0.04 0.03 -0.04 2.12 1.95 2vjfB1 VAL 487 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.63 2vjfB1 VAL 487 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 2vjfB1 PHE 488 H 0.07 0.23 0.15 -0.55 8.34 8.24 2vjfB1 PHE 488 HA -0.03 0.13 0.84 -0.75 4.62 4.81 2vjfB1 PHE 488 HB2 -0.03 -0.02 0.07 -0.04 3.15 3.13 2vjfB1 PHE 488 HB3 -0.03 0.08 0.01 -0.04 3.06 3.08 2vjfB1 PHE 488 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.19 2vjfB1 PHE 488 HE2 -0.08 -0.00 -0.05 -0.04 7.38 7.21 2vjfB1 PHE 488 HZ -0.09 -0.03 -0.05 -0.04 7.32 7.12 2vjfB1 ILE 489 H 0.08 0.14 0.08 -0.55 8.25 8.01 2vjfB1 ILE 489 HA 0.04 0.10 0.68 -0.75 4.18 4.25 2vjfB1 ILE 489 HB 0.03 -0.02 0.10 -0.04 1.89 1.97 2vjfB1 ILE 489 HG12 0.01 0.03 -0.01 -0.04 1.49 1.47 2vjfB1 ILE 489 HG13 0.01 0.01 0.00 -0.04 1.21 1.20 2vjfB1 ILE 489 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 2vjfB1 ILE 489 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 2vjfB1 ALA 490 H 0.03 0.23 0.06 -0.55 8.40 8.17 2vjfB1 ALA 490 HA 0.02 0.22 0.44 -0.75 4.34 4.26 2vjfB1 ALA 490 HB3 0.01 0.03 -0.02 -0.04 1.41 1.40