============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 2 0.900 44.073 30.034 27.491 -99.200 -91.000 HIS 15 0.900 36.728 18.241 31.660 -99.200 -91.000 TYR 16 0.840 35.122 11.994 30.843 -99.200 -91.000 PHE 27 1.000 31.411 13.565 20.326 -99.200 -91.000 PHE 28 1.000 35.975 9.723 25.410 -99.200 -91.000 HIS 36 0.900 25.401 8.196 19.995 -99.200 -91.000 TYR 38 0.840 28.973 9.263 16.701 -99.200 -91.000 TYR 61 0.840 34.230 7.452 19.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6qB1 SER 437 HA -0.01 -0.01 0.13 -0.75 4.49 3.86 3g6qB1 SER 437 HB2 -0.12 -0.09 0.12 -0.04 3.95 3.83 3g6qB1 SER 437 HB3 -0.25 -0.05 0.10 -0.04 3.93 3.69 3g6qB1 HIS 438 H -0.36 0.06 0.01 -0.55 8.41 7.57 3g6qB1 HIS 438 HA 0.01 0.21 0.35 -0.75 4.63 4.45 3g6qB1 HIS 438 HB2 0.01 -0.02 0.20 -0.04 3.26 3.41 3g6qB1 HIS 438 HB3 0.01 0.17 0.07 -0.04 3.20 3.40 3g6qB1 HIS 438 HD2 0.00 0.06 -0.21 -0.04 6.97 6.78 3g6qB1 HIS 438 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 3g6qB1 MET 439 H -0.05 0.27 0.05 -0.55 8.47 8.19 3g6qB1 MET 439 HA 0.02 0.28 0.96 -0.75 4.52 5.03 3g6qB1 MET 439 HB2 -0.07 -0.03 0.07 -0.04 2.15 2.08 3g6qB1 MET 439 HB3 -0.02 0.06 -0.05 -0.04 2.03 1.97 3g6qB1 MET 439 HG2 -0.01 0.11 -0.05 -0.04 2.63 2.64 3g6qB1 MET 439 HG3 -0.09 -0.07 -0.13 -0.04 2.56 2.22 3g6qB1 MET 439 HE3 -0.02 -0.02 -0.00 -0.04 2.10 2.02 3g6qB1 CYS 440 H 0.02 0.66 0.07 -0.55 8.50 8.71 3g6qB1 CYS 440 HA 0.03 0.29 0.41 -0.75 4.58 4.55 3g6qB1 CYS 440 HB2 0.02 0.01 0.01 -0.04 2.97 2.97 3g6qB1 CYS 440 HB3 0.01 -0.27 0.20 -0.04 2.97 2.87 3g6qB1 LEU 441 H 0.02 0.77 0.40 -0.55 8.37 9.01 3g6qB1 LEU 441 HA -0.00 0.15 0.49 -0.75 4.35 4.23 3g6qB1 LEU 441 HB2 0.00 -0.03 0.11 -0.04 1.64 1.69 3g6qB1 LEU 441 HB3 -0.00 0.05 0.11 -0.04 1.64 1.76 3g6qB1 LEU 441 HG 0.00 0.00 0.17 -0.04 1.64 1.77 3g6qB1 LEU 441 HD13 -0.00 0.01 0.09 -0.04 0.93 0.98 3g6qB1 LEU 441 HD23 -0.01 0.01 0.02 -0.04 0.89 0.88 3g6qB1 VAL 442 H 0.01 -0.26 -0.41 -0.55 8.24 7.02 3g6qB1 VAL 442 HA 0.00 0.34 0.70 -0.75 4.13 4.41 3g6qB1 VAL 442 HB 0.01 -0.25 0.02 -0.04 2.12 1.86 3g6qB1 VAL 442 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 3g6qB1 VAL 442 HG23 0.02 0.04 -0.19 -0.04 0.95 0.78 3g6qB1 CYS 443 H -0.01 -0.19 0.01 -0.55 8.50 7.77 3g6qB1 CYS 443 HA -0.02 0.56 0.83 -0.75 4.58 5.19 3g6qB1 CYS 443 HB2 -0.04 -0.06 -0.26 -0.04 2.97 2.57 3g6qB1 CYS 443 HB3 -0.05 0.03 -0.21 -0.04 2.97 2.70 3g6qB1 SER 444 H -0.01 0.14 -0.02 -0.55 8.46 8.03 3g6qB1 SER 444 HA -0.01 0.22 0.34 -0.75 4.49 4.29 3g6qB1 SER 444 HB2 -0.01 0.19 -0.00 -0.04 3.95 4.08 3g6qB1 SER 444 HB3 -0.01 -0.04 0.21 -0.04 3.93 4.05 3g6qB1 ASP 445 H -0.00 -0.17 -0.29 -0.55 8.40 7.39 3g6qB1 ASP 445 HA 0.01 0.18 0.63 -0.75 4.63 4.70 3g6qB1 ASP 445 HB2 -0.00 -0.03 0.01 -0.04 2.71 2.65 3g6qB1 ASP 445 HB3 0.01 -0.10 -0.09 -0.04 2.70 2.47 3g6qB1 GLU 446 H 0.03 0.12 0.13 -0.55 8.60 8.33 3g6qB1 GLU 446 HA 0.09 0.42 0.79 -0.75 4.29 4.83 3g6qB1 GLU 446 HB2 0.04 -0.11 0.19 -0.04 2.09 2.17 3g6qB1 GLU 446 HB3 0.07 0.12 0.03 -0.04 1.99 2.17 3g6qB1 GLU 446 HG2 0.13 0.13 0.07 -0.04 2.34 2.63 3g6qB1 GLU 446 HG3 0.05 -0.09 0.08 -0.04 2.34 2.34 3g6qB1 ALA 447 H 0.07 0.35 -0.33 -0.55 8.40 7.95 3g6qB1 ALA 447 HA 0.05 -0.22 0.01 -0.75 4.34 3.43 3g6qB1 ALA 447 HB3 0.06 0.03 -0.62 -0.04 1.41 0.84 3g6qB1 SER 448 H 0.08 -0.03 0.17 -0.55 8.46 8.13 3g6qB1 SER 448 HA 0.05 0.11 0.43 -0.75 4.49 4.33 3g6qB1 SER 448 HB2 0.10 0.05 0.02 -0.04 3.95 4.07 3g6qB1 SER 448 HB3 0.06 -0.09 0.13 -0.04 3.93 3.99 3g6qB1 GLY 449 H 0.20 0.13 -0.10 -0.55 8.43 8.11 3g6qB1 GLY 449 HA2 0.01 0.23 0.47 -0.51 4.01 4.21 3g6qB1 GLY 449 HA3 -0.04 -0.03 0.32 -0.51 4.01 3.76 3g6qB1 CYS 450 H -0.27 0.23 0.10 -0.55 8.50 8.01 3g6qB1 CYS 450 HA -0.05 0.24 0.74 -0.75 4.58 4.76 3g6qB1 CYS 450 HB2 -0.09 0.00 -0.09 -0.04 2.97 2.76 3g6qB1 CYS 450 HB3 -0.14 -0.01 -0.04 -0.04 2.97 2.73 3g6qB1 HIS 451 H 0.03 0.83 0.30 -0.55 8.41 9.03 3g6qB1 HIS 451 HA -0.20 0.16 0.99 -0.75 4.63 4.83 3g6qB1 HIS 451 HB2 0.02 -0.01 0.07 -0.04 3.26 3.30 3g6qB1 HIS 451 HB3 -0.14 0.03 -0.02 -0.04 3.20 3.03 3g6qB1 HIS 451 HD2 -0.00 0.07 -0.27 -0.04 6.97 6.72 3g6qB1 HIS 451 HE1 -0.04 0.02 -0.06 -0.04 7.75 7.63 3g6qB1 TYR 452 H -0.21 0.16 0.12 -0.55 8.29 7.80 3g6qB1 TYR 452 HA 0.03 0.02 0.33 -0.75 4.56 4.18 3g6qB1 TYR 452 HB2 -0.12 0.09 -0.25 -0.04 3.06 2.73 3g6qB1 TYR 452 HB3 -0.01 0.03 0.05 -0.04 2.98 3.00 3g6qB1 TYR 452 HD2 0.11 0.05 -0.09 -0.04 7.15 7.17 3g6qB1 TYR 452 HE2 0.12 0.02 -0.04 -0.04 6.85 6.91 3g6qB1 GLY 453 H 0.02 0.34 0.03 -0.55 8.43 8.28 3g6qB1 GLY 453 HA2 -0.00 -0.32 -1.03 -0.51 4.01 2.15 3g6qB1 GLY 453 HA3 -0.01 0.05 0.06 -0.51 4.01 3.59 3g6qB1 VAL 454 H 0.03 0.47 0.11 -0.55 8.24 8.30 3g6qB1 VAL 454 HA -0.00 0.22 0.73 -0.75 4.13 4.32 3g6qB1 VAL 454 HB -0.00 -0.09 -0.13 -0.04 2.12 1.85 3g6qB1 VAL 454 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 3g6qB1 VAL 454 HG23 -0.03 0.03 -0.46 -0.04 0.95 0.45 3g6qB1 LEU 455 H 0.01 0.24 0.12 -0.55 8.37 8.19 3g6qB1 LEU 455 HA 0.04 0.40 0.72 -0.75 4.35 4.76 3g6qB1 LEU 455 HB2 0.01 -0.06 0.26 -0.04 1.64 1.81 3g6qB1 LEU 455 HB3 0.02 0.07 0.01 -0.04 1.64 1.71 3g6qB1 LEU 455 HG 0.00 0.04 0.00 -0.04 1.64 1.64 3g6qB1 LEU 455 HD13 -0.00 -0.03 0.10 -0.04 0.93 0.96 3g6qB1 LEU 455 HD23 -0.00 0.02 0.00 -0.04 0.89 0.88 3g6qB1 THR 456 H 0.16 0.36 0.27 -0.55 8.28 8.53 3g6qB1 THR 456 HA 0.05 -0.04 1.08 -0.75 4.39 4.73 3g6qB1 THR 456 HB 0.05 -0.18 0.02 -0.04 4.32 4.16 3g6qB1 THR 456 HG23 0.05 0.09 -0.34 -0.04 1.22 0.99 3g6qB1 CYS 457 H 0.03 -0.01 0.10 -0.55 8.50 8.06 3g6qB1 CYS 457 HA 0.03 0.06 0.66 -0.75 4.58 4.57 3g6qB1 CYS 457 HB2 0.01 0.10 0.14 -0.04 2.97 3.18 3g6qB1 CYS 457 HB3 0.02 0.02 -0.08 -0.04 2.97 2.89 3g6qB1 GLY 458 H -0.01 0.24 0.18 -0.55 8.43 8.29 3g6qB1 GLY 458 HA2 -0.19 0.17 0.48 -0.51 4.01 3.96 3g6qB1 GLY 458 HA3 -0.04 0.15 0.33 -0.51 4.01 3.93 3g6qB1 SER 459 H 0.00 0.05 -0.09 -0.55 8.46 7.87 3g6qB1 SER 459 HA 0.04 0.17 0.42 -0.75 4.49 4.37 3g6qB1 SER 459 HB2 -0.00 -0.05 -0.03 -0.04 3.95 3.83 3g6qB1 SER 459 HB3 0.01 0.12 -0.00 -0.04 3.93 4.02 3g6qB1 CYS 460 H 0.03 -0.01 -0.25 -0.55 8.50 7.72 3g6qB1 CYS 460 HA 0.16 0.10 0.27 -0.75 4.58 4.36 3g6qB1 CYS 460 HB2 0.05 -0.03 -0.02 -0.04 2.97 2.93 3g6qB1 CYS 460 HB3 0.11 0.14 -0.09 -0.04 2.97 3.09 3g6qB1 LYS 461 H 0.01 0.20 -0.53 -0.55 8.42 7.54 3g6qB1 LYS 461 HA 0.25 0.06 0.27 -0.75 4.32 4.15 3g6qB1 LYS 461 HB2 -0.48 0.03 0.03 -0.04 1.87 1.41 3g6qB1 LYS 461 HB3 -0.14 0.09 0.16 -0.04 1.79 1.86 3g6qB1 LYS 461 HG2 0.20 0.04 -0.41 -0.04 1.46 1.26 3g6qB1 LYS 461 HG3 0.10 -0.02 -0.08 -0.04 1.46 1.42 3g6qB1 LYS 461 HD2 -0.20 0.00 -0.03 -0.04 1.69 1.42 3g6qB1 LYS 461 HD3 -0.15 -0.02 0.04 -0.04 1.68 1.51 3g6qB1 LYS 461 HE2 0.10 -0.00 -0.06 -0.04 2.99 2.99 3g6qB1 LYS 461 HE3 0.08 0.01 -0.04 -0.04 2.99 3.01 3g6qB1 VAL 462 H 0.10 0.44 -0.08 -0.55 8.24 8.15 3g6qB1 VAL 462 HA 0.14 0.03 0.35 -0.75 4.13 3.90 3g6qB1 VAL 462 HB 0.07 0.01 0.11 -0.04 2.12 2.27 3g6qB1 VAL 462 HG13 0.09 0.04 0.02 -0.04 0.97 1.08 3g6qB1 VAL 462 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.96 3g6qB1 PHE 463 H 0.26 0.68 -0.15 -0.55 8.34 8.57 3g6qB1 PHE 463 HA 0.05 0.01 0.41 -0.75 4.62 4.34 3g6qB1 PHE 463 HB2 0.04 -0.02 -0.01 -0.04 3.15 3.12 3g6qB1 PHE 463 HB3 0.09 -0.01 0.07 -0.04 3.06 3.16 3g6qB1 PHE 463 HD2 0.09 0.03 -0.14 -0.04 7.28 7.23 3g6qB1 PHE 463 HE2 -0.00 0.00 -0.13 -0.04 7.38 7.21 3g6qB1 PHE 463 HZ -0.26 0.06 0.03 -0.04 7.32 7.11 3g6qB1 PHE 464 H 0.39 0.67 -0.24 -0.55 8.34 8.60 3g6qB1 PHE 464 HA -0.08 -0.03 0.25 -0.75 4.62 4.01 3g6qB1 PHE 464 HB2 0.18 -0.00 0.06 -0.04 3.15 3.35 3g6qB1 PHE 464 HB3 -0.01 0.15 0.12 -0.04 3.06 3.28 3g6qB1 PHE 464 HD2 -0.15 -0.02 -0.16 -0.04 7.28 6.91 3g6qB1 PHE 464 HE2 -0.04 -0.03 -0.24 -0.04 7.38 7.03 3g6qB1 PHE 464 HZ 0.02 0.11 -0.34 -0.04 7.32 7.07 3g6qB1 LYS 465 H 0.03 0.42 -0.09 -0.55 8.42 8.22 3g6qB1 LYS 465 HA -0.31 0.01 0.44 -0.75 4.32 3.70 3g6qB1 LYS 465 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.90 3g6qB1 LYS 465 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 3g6qB1 LYS 465 HG2 -0.04 -0.00 -0.08 -0.04 1.46 1.30 3g6qB1 LYS 465 HG3 -0.11 -0.02 0.07 -0.04 1.46 1.36 3g6qB1 LYS 465 HD2 0.13 -0.01 0.03 -0.04 1.69 1.80 3g6qB1 LYS 465 HD3 0.13 -0.02 0.00 -0.04 1.68 1.75 3g6qB1 LYS 465 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3g6qB1 LYS 465 HE3 0.11 0.00 0.02 -0.04 2.99 3.08 3g6qB1 ARG 466 H -0.16 0.50 -0.24 -0.55 8.46 8.00 3g6qB1 ARG 466 HA -0.21 -0.04 0.41 -0.75 4.34 3.74 3g6qB1 ARG 466 HB2 -0.17 0.14 0.16 -0.04 1.90 1.99 3g6qB1 ARG 466 HB3 -0.11 -0.08 0.01 -0.04 1.80 1.58 3g6qB1 ARG 466 HG2 -0.06 -0.06 0.01 -0.04 1.67 1.52 3g6qB1 ARG 466 HG3 -0.05 0.11 0.08 -0.04 1.67 1.77 3g6qB1 ARG 466 HD2 0.04 -0.00 -0.15 -0.04 3.22 3.07 3g6qB1 ARG 466 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.14 3g6qB1 ALA 467 H -0.56 0.55 -0.07 -0.55 8.40 7.77 3g6qB1 ALA 467 HA -0.31 -0.02 0.39 -0.75 4.34 3.64 3g6qB1 ALA 467 HB3 -1.02 -0.02 0.03 -0.04 1.41 0.36 3g6qB1 VAL 468 H -0.53 0.39 -0.18 -0.55 8.24 7.37 3g6qB1 VAL 468 HA -0.22 0.07 0.54 -0.75 4.13 3.76 3g6qB1 VAL 468 HB -0.35 0.00 0.10 -0.04 2.12 1.83 3g6qB1 VAL 468 HG13 -0.11 -0.03 -0.01 -0.04 0.97 0.78 3g6qB1 VAL 468 HG23 -0.82 0.09 -0.00 -0.04 0.95 0.17 3g6qB1 GLU 469 H -0.29 0.48 0.04 -0.55 8.60 8.28 3g6qB1 GLU 469 HA -0.15 -0.04 0.32 -0.75 4.29 3.68 3g6qB1 GLU 469 HB2 -0.18 0.36 0.23 -0.04 2.09 2.45 3g6qB1 GLU 469 HB3 -0.17 -0.09 0.09 -0.04 1.99 1.77 3g6qB1 GLU 469 HG2 -0.09 -0.02 -0.01 -0.04 2.34 2.18 3g6qB1 GLU 469 HG3 -0.09 -0.04 0.05 -0.04 2.34 2.22 3g6qB1 GLY 470 H -0.32 0.24 0.04 -0.55 8.43 7.84 3g6qB1 GLY 470 HA2 -0.22 0.06 0.59 -0.51 4.01 3.93 3g6qB1 GLY 470 HA3 -0.41 -0.10 0.33 -0.51 4.01 3.32 3g6qB1 GLN 471 H -0.24 0.10 0.04 -0.55 8.47 7.83 3g6qB1 GLN 471 HA -0.11 0.01 0.34 -0.75 4.36 3.85 3g6qB1 GLN 471 HB2 -0.15 0.27 -0.11 -0.04 2.15 2.11 3g6qB1 GLN 471 HB3 -0.10 -0.13 0.07 -0.04 2.02 1.82 3g6qB1 GLN 471 HG2 -0.09 -0.14 0.09 -0.04 2.40 2.23 3g6qB1 GLN 471 HG3 -0.11 0.52 0.24 -0.04 2.39 3.00 3g6qB1 GLN 471 HE21 -0.39 -0.12 0.00 -0.04 6.97 6.42 3g6qB1 GLN 471 HE22 -0.31 0.23 -0.08 -0.04 7.69 7.49 3g6qB1 HIS 472 H 0.02 0.02 0.05 -0.55 8.41 7.95 3g6qB1 HIS 472 HA -0.22 0.00 0.32 -0.75 4.63 3.97 3g6qB1 HIS 472 HB2 -0.32 0.06 0.10 -0.04 3.26 3.06 3g6qB1 HIS 472 HB3 -0.70 0.04 -0.11 -0.04 3.20 2.40 3g6qB1 HIS 472 HD2 -0.12 -0.02 -0.07 -0.04 6.97 6.72 3g6qB1 HIS 472 HE1 -0.04 -0.04 -0.17 -0.04 7.75 7.47 3g6qB1 ASN 473 H -0.19 0.15 0.09 -0.55 8.53 8.04 3g6qB1 ASN 473 HA -0.28 0.13 0.04 -0.75 4.76 3.89 3g6qB1 ASN 473 HB2 -0.07 -0.02 -0.08 -0.04 2.88 2.67 3g6qB1 ASN 473 HB3 -0.04 -0.03 0.01 -0.04 2.79 2.70 3g6qB1 ASN 473 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.00 3g6qB1 ASN 473 HD22 -0.02 -0.05 -0.00 -0.04 7.74 7.62 3g6qB1 TYR 474 H -0.05 0.25 0.07 -0.55 8.29 8.02 3g6qB1 TYR 474 HA -0.01 0.12 0.53 -0.75 4.56 4.45 3g6qB1 TYR 474 HB2 0.07 0.07 0.02 -0.04 3.06 3.19 3g6qB1 TYR 474 HB3 0.06 -0.19 -0.14 -0.04 2.98 2.67 3g6qB1 TYR 474 HD2 -0.02 0.06 -0.15 -0.04 7.15 7.00 3g6qB1 TYR 474 HE2 -0.33 0.04 -0.07 -0.04 6.85 6.44 3g6qB1 LEU 475 H 0.13 0.28 0.19 -0.55 8.37 8.43 3g6qB1 LEU 475 HA 0.08 0.13 0.81 -0.75 4.35 4.62 3g6qB1 LEU 475 HB2 0.05 0.07 -0.20 -0.04 1.64 1.53 3g6qB1 LEU 475 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 3g6qB1 LEU 475 HG 0.03 0.19 -0.23 -0.04 1.64 1.60 3g6qB1 LEU 475 HD13 0.04 -0.05 0.07 -0.04 0.93 0.95 3g6qB1 LEU 475 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 3g6qB1 CYS 476 H 0.05 0.18 0.12 -0.55 8.50 8.30 3g6qB1 CYS 476 HA 0.03 0.02 0.52 -0.75 4.58 4.40 3g6qB1 CYS 476 HB2 0.03 0.02 0.07 -0.04 2.97 3.06 3g6qB1 CYS 476 HB3 0.03 0.15 0.05 -0.04 2.97 3.16 3g6qB1 ALA 477 H 0.01 0.08 0.21 -0.55 8.40 8.16 3g6qB1 ALA 477 HA 0.01 0.27 0.81 -0.75 4.34 4.68 3g6qB1 ALA 477 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3g6qB1 GLY 478 H 0.01 -0.19 -0.12 -0.55 8.43 7.58 3g6qB1 GLY 478 HA2 0.00 0.33 0.90 -0.51 4.01 4.74 3g6qB1 GLY 478 HA3 0.00 -0.09 0.34 -0.51 4.01 3.76 3g6qB1 ARG 479 H 0.01 -0.06 0.10 -0.55 8.46 7.95 3g6qB1 ARG 479 HA 0.01 0.33 0.84 -0.75 4.34 4.76 3g6qB1 ARG 479 HB2 0.00 -0.06 -0.02 -0.04 1.90 1.78 3g6qB1 ARG 479 HB3 0.00 0.08 0.14 -0.04 1.80 1.98 3g6qB1 ARG 479 HG2 0.00 0.07 -0.03 -0.04 1.67 1.67 3g6qB1 ARG 479 HG3 0.00 0.05 -0.47 -0.04 1.67 1.21 3g6qB1 ARG 479 HD2 0.00 -0.05 -0.08 -0.04 3.22 3.06 3g6qB1 ARG 479 HD3 0.00 0.03 -0.03 -0.04 3.22 3.17 3g6qB1 ASN 480 H 0.01 -0.06 0.02 -0.55 8.53 7.96 3g6qB1 ASN 480 HA 0.02 -0.07 0.30 -0.75 4.76 4.26 3g6qB1 ASN 480 HB2 0.01 0.21 -0.44 -0.04 2.88 2.63 3g6qB1 ASN 480 HB3 0.01 0.07 0.20 -0.04 2.79 3.03 3g6qB1 ASN 480 HD21 0.03 0.01 -0.02 -0.04 7.03 7.00 3g6qB1 ASN 480 HD22 0.02 0.07 -0.05 -0.04 7.74 7.74 3g6qB1 ASP 481 H 0.00 -0.12 -0.59 -0.55 8.40 7.15 3g6qB1 ASP 481 HA 0.00 0.27 0.59 -0.75 4.63 4.74 3g6qB1 ASP 481 HB2 0.00 0.11 -0.09 -0.04 2.71 2.69 3g6qB1 ASP 481 HB3 0.00 -0.06 0.08 -0.04 2.70 2.68 3g6qB1 CYS 482 H -0.00 0.04 -0.13 -0.55 8.50 7.86 3g6qB1 CYS 482 HA -0.01 0.07 0.48 -0.75 4.58 4.37 3g6qB1 CYS 482 HB2 -0.01 -0.05 0.01 -0.04 2.97 2.88 3g6qB1 CYS 482 HB3 -0.02 0.16 -0.15 -0.04 2.97 2.92 3g6qB1 ILE 483 H -0.01 0.10 0.13 -0.55 8.25 7.92 3g6qB1 ILE 483 HA -0.01 0.13 0.56 -0.75 4.18 4.11 3g6qB1 ILE 483 HB -0.01 -0.05 0.14 -0.04 1.89 1.92 3g6qB1 ILE 483 HG12 -0.01 0.01 0.01 -0.04 1.49 1.45 3g6qB1 ILE 483 HG13 -0.01 0.08 0.02 -0.04 1.21 1.25 3g6qB1 ILE 483 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 3g6qB1 ILE 483 HD13 -0.01 0.00 0.05 -0.04 0.88 0.89 3g6qB1 ILE 484 H -0.02 0.30 0.13 -0.55 8.25 8.10 3g6qB1 ILE 484 HA -0.05 0.03 0.68 -0.75 4.18 4.09 3g6qB1 ILE 484 HB -0.03 0.19 0.16 -0.04 1.89 2.18 3g6qB1 ILE 484 HG12 -0.03 0.25 -0.24 -0.04 1.49 1.43 3g6qB1 ILE 484 HG13 -0.03 0.06 -0.22 -0.04 1.21 0.98 3g6qB1 ILE 484 HG23 -0.08 -0.05 -0.15 -0.04 0.93 0.61 3g6qB1 ILE 484 HD13 -0.06 -0.02 -0.26 -0.04 0.88 0.49 3g6qB1 ASP 485 H -0.04 0.03 0.11 -0.55 8.40 7.96 3g6qB1 ASP 485 HA -0.03 0.53 0.63 -0.75 4.63 5.01 3g6qB1 ASP 485 HB2 -0.02 0.02 0.21 -0.04 2.71 2.88 3g6qB1 ASP 485 HB3 -0.02 0.17 -0.12 -0.04 2.70 2.69 3g6qB1 LYS 486 H -0.02 0.31 0.13 -0.55 8.42 8.29 3g6qB1 LYS 486 HA -0.02 -0.01 0.17 -0.75 4.32 3.70 3g6qB1 LYS 486 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.93 3g6qB1 LYS 486 HB3 -0.01 0.04 0.13 -0.04 1.79 1.91 3g6qB1 LYS 486 HG2 -0.01 0.05 -0.21 -0.04 1.46 1.25 3g6qB1 LYS 486 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.43 3g6qB1 LYS 486 HD2 0.00 -0.06 0.06 -0.04 1.69 1.64 3g6qB1 LYS 486 HD3 -0.00 0.05 0.03 -0.04 1.68 1.71 3g6qB1 LYS 486 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 3g6qB1 LYS 486 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 3g6qB1 ILE 487 H -0.02 0.01 -0.30 -0.55 8.25 7.39 3g6qB1 ILE 487 HA -0.02 0.22 0.69 -0.75 4.18 4.32 3g6qB1 ILE 487 HB -0.01 -0.00 0.01 -0.04 1.89 1.85 3g6qB1 ILE 487 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.46 3g6qB1 ILE 487 HG13 -0.02 0.01 0.07 -0.04 1.21 1.23 3g6qB1 ILE 487 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.80 3g6qB1 ILE 487 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 3g6qB1 ARG 488 H -0.03 0.01 -0.10 -0.55 8.46 7.78 3g6qB1 ARG 488 HA -0.03 0.22 0.68 -0.75 4.34 4.45 3g6qB1 ARG 488 HB2 -0.03 -0.13 0.09 -0.04 1.90 1.79 3g6qB1 ARG 488 HB3 -0.03 0.11 0.11 -0.04 1.80 1.94 3g6qB1 ARG 488 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.64 3g6qB1 ARG 488 HG3 -0.02 -0.10 -0.08 -0.04 1.67 1.43 3g6qB1 ARG 488 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 3g6qB1 ARG 488 HD3 -0.02 0.06 0.02 -0.04 3.22 3.24 3g6qB1 ARG 489 H -0.06 0.59 -0.01 -0.55 8.46 8.43 3g6qB1 ARG 489 HA -0.11 0.05 0.32 -0.75 4.34 3.84 3g6qB1 ARG 489 HB2 -0.19 -0.02 -0.06 -0.04 1.90 1.59 3g6qB1 ARG 489 HB3 -0.09 0.02 -0.03 -0.04 1.80 1.65 3g6qB1 ARG 489 HG2 -0.07 0.07 -0.15 -0.04 1.67 1.47 3g6qB1 ARG 489 HG3 -0.12 0.03 -0.34 -0.04 1.67 1.19 3g6qB1 ARG 489 HD2 -0.10 -0.10 -0.16 -0.04 3.22 2.82 3g6qB1 ARG 489 HD3 -0.06 -0.07 -0.21 -0.04 3.22 2.84 3g6qB1 LYS 490 H -0.07 0.15 -0.60 -0.55 8.42 7.35 3g6qB1 LYS 490 HA -0.09 0.06 0.39 -0.75 4.32 3.93 3g6qB1 LYS 490 HB2 -0.04 0.04 0.01 -0.04 1.87 1.84 3g6qB1 LYS 490 HB3 -0.04 0.06 -0.09 -0.04 1.79 1.68 3g6qB1 LYS 490 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 3g6qB1 LYS 490 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.33 3g6qB1 LYS 490 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 3g6qB1 LYS 490 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 3g6qB1 LYS 490 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3g6qB1 LYS 490 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3g6qB1 ASN 491 H -0.06 0.44 -0.22 -0.55 8.53 8.15 3g6qB1 ASN 491 HA -0.03 0.06 0.29 -0.75 4.76 4.32 3g6qB1 ASN 491 HB2 -0.04 0.20 0.15 -0.04 2.88 3.15 3g6qB1 ASN 491 HB3 -0.03 -0.08 -0.00 -0.04 2.79 2.64 3g6qB1 ASN 491 HD21 -0.02 -0.00 0.03 -0.04 7.03 7.00 3g6qB1 ASN 491 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.69 3g6qB1 CYS 492 H -0.09 0.26 -0.41 -0.55 8.50 7.71 3g6qB1 CYS 492 HA -0.05 0.27 0.92 -0.75 4.58 4.96 3g6qB1 CYS 492 HB2 -0.03 0.10 -0.19 -0.04 2.97 2.81 3g6qB1 CYS 492 HB3 -0.04 0.01 0.07 -0.04 2.97 2.97 3g6qB1 PRO 493 HA -0.25 0.09 0.41 -0.51 4.44 4.18 3g6qB1 PRO 493 HB2 -1.74 0.04 -0.08 -0.04 2.28 0.45 3g6qB1 PRO 493 HB3 -0.26 0.08 0.04 -0.04 2.02 1.84 3g6qB1 PRO 493 HG2 -0.17 0.06 0.02 -0.04 2.03 1.89 3g6qB1 PRO 493 HG3 -0.13 0.19 0.00 -0.04 2.03 2.04 3g6qB1 PRO 493 HD2 -0.10 -0.03 0.13 -0.04 3.68 3.64 3g6qB1 PRO 493 HD3 -0.08 0.35 -0.01 -0.04 3.65 3.87 3g6qB1 ALA 494 H -0.06 0.14 -0.28 -0.55 8.40 7.65 3g6qB1 ALA 494 HA 0.22 0.17 0.38 -0.75 4.34 4.36 3g6qB1 ALA 494 HB3 0.11 -0.01 -0.18 -0.04 1.41 1.29 3g6qB1 CYS 495 H 0.01 0.07 -0.29 -0.55 8.50 7.73 3g6qB1 CYS 495 HA 0.04 0.12 0.33 -0.75 4.58 4.32 3g6qB1 CYS 495 HB2 -0.01 0.07 0.05 -0.04 2.97 3.03 3g6qB1 CYS 495 HB3 -0.01 0.15 -0.09 -0.04 2.97 2.98 3g6qB1 ARG 496 H -0.05 0.41 -0.13 -0.55 8.46 8.14 3g6qB1 ARG 496 HA -0.04 0.05 0.43 -0.75 4.34 4.03 3g6qB1 ARG 496 HB2 -0.26 0.13 0.06 -0.04 1.90 1.79 3g6qB1 ARG 496 HB3 -0.36 0.02 0.07 -0.04 1.80 1.49 3g6qB1 ARG 496 HG2 -0.27 -0.03 -0.18 -0.04 1.67 1.16 3g6qB1 ARG 496 HG3 -0.24 -0.06 -0.07 -0.04 1.67 1.26 3g6qB1 ARG 496 HD2 -0.66 0.22 -0.10 -0.04 3.22 2.63 3g6qB1 ARG 496 HD3 -2.31 0.03 -0.12 -0.04 3.22 0.77 3g6qB1 TYR 497 H 0.31 0.61 -0.14 -0.55 8.29 8.52 3g6qB1 TYR 497 HA 0.42 -0.03 0.33 -0.75 4.56 4.53 3g6qB1 TYR 497 HB2 0.31 0.05 0.13 -0.04 3.06 3.51 3g6qB1 TYR 497 HB3 0.19 0.09 0.16 -0.04 2.98 3.39 3g6qB1 TYR 497 HD2 0.21 -0.06 -0.01 -0.04 7.15 7.25 3g6qB1 TYR 497 HE2 -0.17 0.01 -0.07 -0.04 6.85 6.58 3g6qB1 ARG 498 H 0.15 0.59 -0.12 -0.55 8.46 8.53 3g6qB1 ARG 498 HA -0.08 0.01 0.42 -0.75 4.34 3.93 3g6qB1 ARG 498 HB2 0.04 0.00 0.11 -0.04 1.90 2.00 3g6qB1 ARG 498 HB3 0.04 0.03 0.13 -0.04 1.80 1.96 3g6qB1 ARG 498 HG2 0.00 0.01 -0.27 -0.04 1.67 1.38 3g6qB1 ARG 498 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 3g6qB1 ARG 498 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 3g6qB1 ARG 498 HD3 0.02 -0.04 0.02 -0.04 3.22 3.17 3g6qB1 LYS 499 H 0.05 0.56 -0.20 -0.55 8.42 8.28 3g6qB1 LYS 499 HA 0.01 0.03 0.49 -0.75 4.32 4.09 3g6qB1 LYS 499 HB2 0.02 0.10 0.21 -0.04 1.87 2.17 3g6qB1 LYS 499 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 3g6qB1 LYS 499 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 3g6qB1 LYS 499 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 3g6qB1 LYS 499 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 3g6qB1 LYS 499 HD3 -0.01 0.13 0.11 -0.04 1.68 1.88 3g6qB1 LYS 499 HE2 -0.01 -0.09 0.07 -0.04 2.99 2.92 3g6qB1 LYS 499 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 3g6qB1 CYS 500 H 0.13 0.56 -0.15 -0.55 8.50 8.49 3g6qB1 CYS 500 HA 0.03 -0.06 0.37 -0.75 4.58 4.16 3g6qB1 CYS 500 HB2 0.40 0.28 0.16 -0.04 2.97 3.77 3g6qB1 CYS 500 HB3 0.17 -0.06 -0.09 -0.04 2.97 2.96 3g6qB1 LEU 501 H 0.01 0.53 -0.11 -0.55 8.37 8.26 3g6qB1 LEU 501 HA 0.04 0.08 0.44 -0.75 4.35 4.15 3g6qB1 LEU 501 HB2 -0.10 0.09 0.20 -0.04 1.64 1.79 3g6qB1 LEU 501 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 3g6qB1 LEU 501 HG -0.24 0.03 0.00 -0.04 1.64 1.39 3g6qB1 LEU 501 HD13 -0.42 -0.02 -0.04 -0.04 0.93 0.41 3g6qB1 LEU 501 HD23 0.11 0.00 0.01 -0.04 0.89 0.97 3g6qB1 GLN 502 H -0.01 0.56 -0.09 -0.55 8.47 8.38 3g6qB1 GLN 502 HA -0.01 0.04 0.37 -0.75 4.36 4.01 3g6qB1 GLN 502 HB2 -0.00 0.05 0.14 -0.04 2.15 2.29 3g6qB1 GLN 502 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.02 3g6qB1 GLN 502 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.35 3g6qB1 GLN 502 HG3 -0.02 0.10 0.10 -0.04 2.39 2.53 3g6qB1 GLN 502 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 3g6qB1 GLN 502 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 3g6qB1 ALA 503 H -0.01 0.45 -0.33 -0.55 8.40 7.96 3g6qB1 ALA 503 HA -0.01 0.10 0.76 -0.75 4.34 4.43 3g6qB1 ALA 503 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.38 3g6qB1 GLY 504 H -0.02 0.42 -0.50 -0.55 8.43 7.79 3g6qB1 GLY 504 HA2 -0.01 0.08 0.31 -0.51 4.01 3.88 3g6qB1 GLY 504 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 3g6qB1 MET 505 H -0.10 0.36 0.06 -0.55 8.47 8.25 3g6qB1 MET 505 HA -0.13 0.21 0.63 -0.75 4.52 4.47 3g6qB1 MET 505 HB2 -0.75 -0.02 -0.13 -0.04 2.15 1.21 3g6qB1 MET 505 HB3 -1.22 -0.09 -0.09 -0.04 2.03 0.59 3g6qB1 MET 505 HG2 -0.18 0.05 -0.19 -0.04 2.63 2.27 3g6qB1 MET 505 HG3 -0.18 0.07 -0.21 -0.04 2.56 2.20 3g6qB1 MET 505 HE3 -0.16 0.02 -0.17 -0.04 2.10 1.76 3g6qB1 ASN 506 H -0.01 0.78 0.28 -0.55 8.53 9.03 3g6qB1 ASN 506 HA 0.22 0.03 0.62 -0.75 4.76 4.87 3g6qB1 ASN 506 HB2 0.06 0.15 -0.33 -0.04 2.88 2.72 3g6qB1 ASN 506 HB3 0.08 0.04 -0.10 -0.04 2.79 2.77 3g6qB1 ASN 506 HD21 0.05 -0.04 0.01 -0.04 7.03 7.00 3g6qB1 ASN 506 HD22 0.05 0.05 -0.02 -0.04 7.74 7.78 3g6qB1 LEU 507 H 0.18 0.20 0.10 -0.55 8.37 8.30 3g6qB1 LEU 507 HA 0.18 0.04 0.31 -0.75 4.35 4.13 3g6qB1 LEU 507 HB2 0.04 0.03 0.12 -0.04 1.64 1.80 3g6qB1 LEU 507 HB3 0.06 0.03 0.03 -0.04 1.64 1.72 3g6qB1 LEU 507 HG 0.06 -0.03 0.13 -0.04 1.64 1.76 3g6qB1 LEU 507 HD13 -0.37 -0.00 -0.04 -0.04 0.93 0.48 3g6qB1 LEU 507 HD23 -0.08 0.01 0.04 -0.04 0.89 0.82 3g6qB1 GLU 508 H 0.12 0.12 -0.75 -0.55 8.60 7.54 3g6qB1 GLU 508 HA 0.11 0.04 0.79 -0.75 4.29 4.47 3g6qB1 GLU 508 HB2 0.06 -0.00 0.04 -0.04 2.09 2.15 3g6qB1 GLU 508 HB3 0.05 0.02 -0.03 -0.04 1.99 1.99 3g6qB1 GLU 508 HG2 0.04 0.01 -0.04 -0.04 2.34 2.31 3g6qB1 GLU 508 HG3 0.06 -0.01 0.04 -0.04 2.34 2.40 3g6qB1 ALA 509 H 0.08 0.01 0.05 -0.55 8.40 7.99 3g6qB1 ALA 509 HA 0.04 0.28 0.85 -0.75 4.34 4.75 3g6qB1 ALA 509 HB3 0.04 0.02 -0.12 -0.04 1.41 1.31 3g6qB1 ARG 510 H 0.04 -0.08 0.01 -0.55 8.46 7.87 3g6qB1 ARG 510 HA 0.01 0.22 0.41 -0.75 4.34 4.23 3g6qB1 ARG 510 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 3g6qB1 ARG 510 HB3 0.00 0.05 0.05 -0.04 1.80 1.87 3g6qB1 ARG 510 HG2 -0.01 0.05 -0.08 -0.04 1.67 1.59 3g6qB1 ARG 510 HG3 0.01 -0.14 0.03 -0.04 1.67 1.54 3g6qB1 ARG 510 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.18 3g6qB1 ARG 510 HD3 0.01 0.03 0.03 -0.04 3.22 3.24