============================================================================= 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 -2.689 20.916 -33.304 -99.200 -91.000 HIS 15 0.900 -10.802 11.539 -29.800 -99.200 -91.000 TYR 16 0.840 -17.583 11.503 -27.994 -99.200 -91.000 PHE 27 1.000 -15.623 14.974 -17.345 -99.200 -91.000 PHE 28 1.000 -19.306 15.723 -24.437 -99.200 -91.000 HIS 36 0.900 -21.598 11.043 -13.554 -99.200 -91.000 TYR 38 0.840 -19.930 15.362 -13.226 -99.200 -91.000 TYR 61 0.840 -21.388 17.861 -19.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6pA1 SER 437 HA -0.04 -0.03 0.17 -0.75 4.49 3.84 3g6pA1 HIS 438 H 0.09 0.22 0.08 -0.55 8.41 8.25 3g6pA1 HIS 438 HA -0.00 0.26 0.93 -0.75 4.63 5.06 3g6pA1 HIS 438 HB2 -0.00 0.02 -0.07 -0.04 3.26 3.18 3g6pA1 HIS 438 HB3 -0.00 -0.10 -0.04 -0.04 3.20 3.01 3g6pA1 HIS 438 HD2 -0.01 -0.01 -0.12 -0.04 6.97 6.79 3g6pA1 HIS 438 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 3g6pA1 MET 439 H 0.25 0.23 0.10 -0.55 8.47 8.50 3g6pA1 MET 439 HA 0.06 0.24 0.96 -0.75 4.52 5.02 3g6pA1 MET 439 HB2 0.06 0.00 -0.10 -0.04 2.15 2.07 3g6pA1 MET 439 HB3 0.07 -0.00 0.04 -0.04 2.03 2.10 3g6pA1 MET 439 HG2 0.02 -0.01 -0.05 -0.04 2.63 2.55 3g6pA1 MET 439 HG3 0.02 0.13 -0.03 -0.04 2.56 2.65 3g6pA1 MET 439 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 3g6pA1 CYS 440 H 0.03 0.62 0.07 -0.55 8.50 8.68 3g6pA1 CYS 440 HA 0.02 0.10 0.38 -0.75 4.58 4.34 3g6pA1 CYS 440 HB2 0.03 0.04 -0.05 -0.04 2.97 2.94 3g6pA1 CYS 440 HB3 0.02 -0.06 0.11 -0.04 2.97 2.99 3g6pA1 LEU 441 H -0.00 0.57 0.36 -0.55 8.37 8.75 3g6pA1 LEU 441 HA -0.00 0.16 0.50 -0.75 4.35 4.25 3g6pA1 LEU 441 HB2 -0.02 0.08 0.21 -0.04 1.64 1.86 3g6pA1 LEU 441 HB3 -0.02 0.05 0.12 -0.04 1.64 1.76 3g6pA1 LEU 441 HG -0.02 0.02 0.12 -0.04 1.64 1.72 3g6pA1 LEU 441 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 3g6pA1 LEU 441 HD23 -0.04 0.00 0.13 -0.04 0.89 0.94 3g6pA1 VAL 442 H 0.00 -0.22 -0.29 -0.55 8.24 7.18 3g6pA1 VAL 442 HA -0.01 0.34 0.86 -0.75 4.13 4.56 3g6pA1 VAL 442 HB 0.01 -0.24 0.08 -0.04 2.12 1.93 3g6pA1 VAL 442 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 3g6pA1 VAL 442 HG23 -0.00 0.04 -0.16 -0.04 0.95 0.79 3g6pA1 CYS 443 H -0.01 -0.15 -0.00 -0.55 8.50 7.79 3g6pA1 CYS 443 HA -0.03 0.56 0.73 -0.75 4.58 5.08 3g6pA1 CYS 443 HB2 -0.04 0.07 -0.24 -0.04 2.97 2.72 3g6pA1 CYS 443 HB3 -0.04 0.00 -0.15 -0.04 2.97 2.73 3g6pA1 SER 444 H 0.00 0.21 -0.11 -0.55 8.46 8.01 3g6pA1 SER 444 HA 0.01 0.26 0.33 -0.75 4.49 4.33 3g6pA1 SER 444 HB2 -0.01 0.10 -0.07 -0.04 3.95 3.94 3g6pA1 SER 444 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 3g6pA1 ASP 445 H 0.00 -0.12 -0.57 -0.55 8.40 7.17 3g6pA1 ASP 445 HA 0.00 0.14 0.58 -0.75 4.63 4.60 3g6pA1 ASP 445 HB2 -0.00 -0.00 0.04 -0.04 2.71 2.70 3g6pA1 ASP 445 HB3 0.01 -0.13 -0.07 -0.04 2.70 2.48 3g6pA1 GLU 446 H 0.01 0.11 0.14 -0.55 8.60 8.32 3g6pA1 GLU 446 HA 0.03 0.32 0.75 -0.75 4.29 4.64 3g6pA1 GLU 446 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 3g6pA1 GLU 446 HB3 0.02 -0.09 0.16 -0.04 1.99 2.04 3g6pA1 GLU 446 HG2 0.04 0.16 -0.03 -0.04 2.34 2.47 3g6pA1 GLU 446 HG3 0.03 0.20 0.14 -0.04 2.34 2.67 3g6pA1 ALA 447 H 0.06 0.30 -0.11 -0.55 8.40 8.11 3g6pA1 ALA 447 HA 0.06 -0.12 0.09 -0.75 4.34 3.62 3g6pA1 ALA 447 HB3 0.05 0.00 -0.39 -0.04 1.41 1.03 3g6pA1 SER 448 H 0.11 0.48 0.26 -0.55 8.46 8.77 3g6pA1 SER 448 HA 0.07 0.25 0.88 -0.75 4.49 4.94 3g6pA1 SER 448 HB2 0.09 0.04 0.10 -0.04 3.95 4.15 3g6pA1 SER 448 HB3 0.07 -0.09 -0.03 -0.04 3.93 3.84 3g6pA1 GLY 449 H 0.04 0.13 0.21 -0.55 8.43 8.27 3g6pA1 GLY 449 HA2 -0.10 0.05 0.27 -0.51 4.01 3.72 3g6pA1 GLY 449 HA3 -0.18 0.20 0.58 -0.51 4.01 4.09 3g6pA1 CYS 450 H -0.27 0.19 0.09 -0.55 8.50 7.97 3g6pA1 CYS 450 HA -0.19 0.15 0.40 -0.75 4.58 4.18 3g6pA1 CYS 450 HB2 -0.16 0.00 0.11 -0.04 2.97 2.89 3g6pA1 CYS 450 HB3 -0.13 0.00 -0.14 -0.04 2.97 2.65 3g6pA1 HIS 451 H -0.09 0.78 0.37 -0.55 8.41 8.93 3g6pA1 HIS 451 HA -0.23 0.16 0.93 -0.75 4.63 4.74 3g6pA1 HIS 451 HB2 -0.02 -0.02 0.09 -0.04 3.26 3.26 3g6pA1 HIS 451 HB3 -0.23 0.01 0.03 -0.04 3.20 2.97 3g6pA1 HIS 451 HD2 -0.01 0.06 -0.07 -0.04 6.97 6.90 3g6pA1 HIS 451 HE1 -0.04 0.03 -0.17 -0.04 7.75 7.53 3g6pA1 TYR 452 H -0.36 0.22 0.15 -0.55 8.29 7.75 3g6pA1 TYR 452 HA 0.07 0.18 0.41 -0.75 4.56 4.47 3g6pA1 TYR 452 HB2 -0.05 0.06 -0.14 -0.04 3.06 2.90 3g6pA1 TYR 452 HB3 0.07 -0.06 0.14 -0.04 2.98 3.09 3g6pA1 TYR 452 HD2 0.17 0.08 0.01 -0.04 7.15 7.38 3g6pA1 TYR 452 HE2 0.13 0.08 0.02 -0.04 6.85 7.04 3g6pA1 GLY 453 H -0.02 -0.05 -0.59 -0.55 8.43 7.23 3g6pA1 GLY 453 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.64 3g6pA1 GLY 453 HA3 0.01 0.24 0.56 -0.51 4.01 4.32 3g6pA1 VAL 454 H -0.02 0.37 -0.20 -0.55 8.24 7.84 3g6pA1 VAL 454 HA -0.05 0.23 0.94 -0.75 4.13 4.50 3g6pA1 VAL 454 HB -0.04 -0.03 -0.18 -0.04 2.12 1.83 3g6pA1 VAL 454 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 3g6pA1 VAL 454 HG23 -0.06 0.04 -0.54 -0.04 0.95 0.36 3g6pA1 LEU 455 H -0.06 0.24 0.14 -0.55 8.37 8.13 3g6pA1 LEU 455 HA -0.07 0.11 0.49 -0.75 4.35 4.13 3g6pA1 LEU 455 HB2 -0.13 0.05 0.09 -0.04 1.64 1.61 3g6pA1 LEU 455 HB3 -0.08 0.04 0.23 -0.04 1.64 1.78 3g6pA1 LEU 455 HG -0.25 0.05 -0.03 -0.04 1.64 1.37 3g6pA1 LEU 455 HD13 -0.01 0.01 -0.45 -0.04 0.93 0.43 3g6pA1 LEU 455 HD23 -0.11 0.01 -0.14 -0.04 0.89 0.60 3g6pA1 THR 456 H 0.08 0.60 0.47 -0.55 8.28 8.88 3g6pA1 THR 456 HA 0.05 -0.03 0.91 -0.75 4.39 4.57 3g6pA1 THR 456 HB 0.07 -0.22 0.13 -0.04 4.32 4.26 3g6pA1 THR 456 HG23 0.04 0.09 -0.33 -0.04 1.22 0.98 3g6pA1 CYS 457 H 0.05 0.01 0.15 -0.55 8.50 8.16 3g6pA1 CYS 457 HA 0.06 0.20 0.69 -0.75 4.58 4.78 3g6pA1 CYS 457 HB2 0.02 0.13 0.12 -0.04 2.97 3.20 3g6pA1 CYS 457 HB3 0.03 0.05 -0.10 -0.04 2.97 2.91 3g6pA1 GLY 458 H 0.01 0.27 0.14 -0.55 8.43 8.30 3g6pA1 GLY 458 HA2 -0.17 0.15 0.46 -0.51 4.01 3.94 3g6pA1 GLY 458 HA3 -0.04 0.15 0.31 -0.51 4.01 3.92 3g6pA1 SER 459 H 0.01 0.09 -0.09 -0.55 8.46 7.93 3g6pA1 SER 459 HA 0.05 0.14 0.33 -0.75 4.49 4.26 3g6pA1 SER 459 HB2 0.03 0.09 0.04 -0.04 3.95 4.07 3g6pA1 SER 459 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 3g6pA1 CYS 460 H 0.05 -0.01 -0.34 -0.55 8.50 7.65 3g6pA1 CYS 460 HA 0.17 0.10 0.30 -0.75 4.58 4.40 3g6pA1 CYS 460 HB2 0.06 -0.08 0.06 -0.04 2.97 2.97 3g6pA1 CYS 460 HB3 0.11 0.12 -0.05 -0.04 2.97 3.10 3g6pA1 LYS 461 H 0.05 0.35 -0.28 -0.55 8.42 7.99 3g6pA1 LYS 461 HA 0.30 0.05 0.39 -0.75 4.32 4.30 3g6pA1 LYS 461 HB2 -0.26 0.00 0.03 -0.04 1.87 1.60 3g6pA1 LYS 461 HB3 -0.17 0.09 0.16 -0.04 1.79 1.83 3g6pA1 LYS 461 HG2 0.07 0.02 -0.31 -0.04 1.46 1.20 3g6pA1 LYS 461 HG3 0.06 -0.04 -0.06 -0.04 1.46 1.37 3g6pA1 LYS 461 HD2 -0.21 0.00 -0.04 -0.04 1.69 1.40 3g6pA1 LYS 461 HD3 -1.20 -0.01 -0.06 -0.04 1.68 0.37 3g6pA1 LYS 461 HE2 -0.15 0.01 -0.04 -0.04 2.99 2.78 3g6pA1 LYS 461 HE3 -0.18 -0.01 -0.01 -0.04 2.99 2.75 3g6pA1 VAL 462 H 0.10 0.46 -0.17 -0.55 8.24 8.08 3g6pA1 VAL 462 HA 0.15 0.06 0.30 -0.75 4.13 3.88 3g6pA1 VAL 462 HB 0.07 -0.01 0.02 -0.04 2.12 2.16 3g6pA1 VAL 462 HG13 0.04 0.02 -0.00 -0.04 0.97 0.99 3g6pA1 VAL 462 HG23 0.09 0.03 0.03 -0.04 0.95 1.05 3g6pA1 PHE 463 H 0.26 0.57 -0.08 -0.55 8.34 8.54 3g6pA1 PHE 463 HA 0.05 0.02 0.40 -0.75 4.62 4.34 3g6pA1 PHE 463 HB2 0.04 -0.00 0.04 -0.04 3.15 3.18 3g6pA1 PHE 463 HB3 0.09 -0.00 0.10 -0.04 3.06 3.21 3g6pA1 PHE 463 HD2 0.08 0.02 -0.14 -0.04 7.28 7.20 3g6pA1 PHE 463 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 3g6pA1 PHE 463 HZ -0.32 0.10 0.03 -0.04 7.32 7.09 3g6pA1 PHE 464 H 0.43 0.64 -0.19 -0.55 8.34 8.67 3g6pA1 PHE 464 HA 0.03 -0.00 0.29 -0.75 4.62 4.18 3g6pA1 PHE 464 HB2 0.22 0.01 0.07 -0.04 3.15 3.41 3g6pA1 PHE 464 HB3 0.10 0.13 0.10 -0.04 3.06 3.35 3g6pA1 PHE 464 HD2 -0.11 -0.00 -0.10 -0.04 7.28 7.03 3g6pA1 PHE 464 HE2 -0.07 -0.01 -0.21 -0.04 7.38 7.04 3g6pA1 PHE 464 HZ 0.01 0.10 -0.29 -0.04 7.32 7.10 3g6pA1 LYS 465 H 0.07 0.43 -0.19 -0.55 8.42 8.18 3g6pA1 LYS 465 HA -0.41 0.01 0.40 -0.75 4.32 3.57 3g6pA1 LYS 465 HB2 -0.09 0.00 0.09 -0.04 1.87 1.84 3g6pA1 LYS 465 HB3 0.06 0.08 0.15 -0.04 1.79 2.04 3g6pA1 LYS 465 HG2 0.07 -0.01 -0.02 -0.04 1.46 1.45 3g6pA1 LYS 465 HG3 -0.05 0.00 -0.24 -0.04 1.46 1.13 3g6pA1 LYS 465 HD2 -0.15 -0.05 0.09 -0.04 1.69 1.54 3g6pA1 LYS 465 HD3 -0.10 0.01 0.04 -0.04 1.68 1.58 3g6pA1 LYS 465 HE2 0.07 0.00 -0.00 -0.04 2.99 3.02 3g6pA1 LYS 465 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3g6pA1 ARG 466 H -0.12 0.59 -0.14 -0.55 8.46 8.23 3g6pA1 ARG 466 HA -0.10 -0.02 0.51 -0.75 4.34 3.98 3g6pA1 ARG 466 HB2 -0.12 0.15 0.18 -0.04 1.90 2.07 3g6pA1 ARG 466 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.71 3g6pA1 ARG 466 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 3g6pA1 ARG 466 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 3g6pA1 ARG 466 HD2 0.03 0.06 -0.15 -0.04 3.22 3.13 3g6pA1 ARG 466 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 3g6pA1 ALA 467 H -0.44 0.49 -0.23 -0.55 8.40 7.67 3g6pA1 ALA 467 HA -0.30 -0.03 0.33 -0.75 4.34 3.59 3g6pA1 ALA 467 HB3 -0.90 0.01 0.05 -0.04 1.41 0.53 3g6pA1 VAL 468 H -0.48 0.47 -0.08 -0.55 8.24 7.60 3g6pA1 VAL 468 HA -0.23 0.07 0.39 -0.75 4.13 3.61 3g6pA1 VAL 468 HB -0.37 0.01 0.11 -0.04 2.12 1.83 3g6pA1 VAL 468 HG13 -0.13 -0.02 -0.03 -0.04 0.97 0.76 3g6pA1 VAL 468 HG23 -0.72 0.06 0.03 -0.04 0.95 0.28 3g6pA1 GLU 469 H -0.22 0.43 -0.12 -0.55 8.60 8.15 3g6pA1 GLU 469 HA -0.12 0.06 0.46 -0.75 4.29 3.94 3g6pA1 GLU 469 HB2 -0.12 -0.03 0.21 -0.04 2.09 2.11 3g6pA1 GLU 469 HB3 -0.10 -0.04 0.02 -0.04 1.99 1.84 3g6pA1 GLU 469 HG2 -0.15 0.10 0.14 -0.04 2.34 2.38 3g6pA1 GLU 469 HG3 -0.08 -0.06 0.03 -0.04 2.34 2.18 3g6pA1 GLY 470 H -0.15 0.39 0.10 -0.55 8.43 8.22 3g6pA1 GLY 470 HA2 -0.23 -0.01 0.28 -0.51 4.01 3.55 3g6pA1 GLY 470 HA3 -0.38 -0.03 0.32 -0.51 4.01 3.41 3g6pA1 GLN 471 H -0.18 0.13 -1.00 -0.55 8.47 6.88 3g6pA1 GLN 471 HA -0.18 0.20 0.28 -0.75 4.36 3.91 3g6pA1 GLN 471 HB2 -0.12 0.22 -0.08 -0.04 2.15 2.14 3g6pA1 GLN 471 HB3 -0.12 -0.05 0.02 -0.04 2.02 1.83 3g6pA1 GLN 471 HG2 -0.07 -0.10 0.05 -0.04 2.40 2.24 3g6pA1 GLN 471 HG3 -0.09 -0.04 0.03 -0.04 2.39 2.25 3g6pA1 GLN 471 HE21 -0.04 -0.10 0.09 -0.04 6.97 6.89 3g6pA1 GLN 471 HE22 -0.06 -0.06 0.07 -0.04 7.69 7.60 3g6pA1 HIS 472 H 0.33 -0.03 -0.36 -0.55 8.41 7.81 3g6pA1 HIS 472 HA -0.23 0.09 0.51 -0.75 4.63 4.25 3g6pA1 HIS 472 HB2 -0.68 -0.07 -0.23 -0.04 3.26 2.24 3g6pA1 HIS 472 HB3 -0.23 0.00 0.03 -0.04 3.20 2.96 3g6pA1 HIS 472 HD2 -0.05 -0.01 -0.04 -0.04 6.97 6.83 3g6pA1 HIS 472 HE1 -0.19 0.14 -0.20 -0.04 7.75 7.46 3g6pA1 ASN 473 H -0.10 0.14 0.12 -0.55 8.53 8.14 3g6pA1 ASN 473 HA -0.14 0.16 0.94 -0.75 4.76 4.97 3g6pA1 ASN 473 HB2 -0.05 -0.02 0.17 -0.04 2.88 2.94 3g6pA1 ASN 473 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.76 3g6pA1 ASN 473 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 3g6pA1 ASN 473 HD22 0.01 0.00 0.06 -0.04 7.74 7.78 3g6pA1 TYR 474 H -0.04 0.21 0.04 -0.55 8.29 7.95 3g6pA1 TYR 474 HA -0.00 0.10 0.37 -0.75 4.56 4.27 3g6pA1 TYR 474 HB2 0.05 0.03 -0.04 -0.04 3.06 3.06 3g6pA1 TYR 474 HB3 0.03 -0.19 -0.11 -0.04 2.98 2.67 3g6pA1 TYR 474 HD2 -0.06 0.03 -0.11 -0.04 7.15 6.96 3g6pA1 TYR 474 HE2 -0.48 0.02 -0.07 -0.04 6.85 6.28 3g6pA1 LEU 475 H 0.15 0.21 0.14 -0.55 8.37 8.32 3g6pA1 LEU 475 HA 0.09 0.15 0.96 -0.75 4.35 4.79 3g6pA1 LEU 475 HB2 0.06 0.10 -0.18 -0.04 1.64 1.57 3g6pA1 LEU 475 HB3 0.06 -0.02 0.05 -0.04 1.64 1.69 3g6pA1 LEU 475 HG 0.04 0.13 -0.32 -0.04 1.64 1.44 3g6pA1 LEU 475 HD13 0.04 -0.04 0.02 -0.04 0.93 0.91 3g6pA1 LEU 475 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 3g6pA1 CYS 476 H 0.06 0.18 0.09 -0.55 8.50 8.27 3g6pA1 CYS 476 HA 0.02 0.00 0.54 -0.75 4.58 4.39 3g6pA1 CYS 476 HB2 0.04 0.05 0.08 -0.04 2.97 3.09 3g6pA1 CYS 476 HB3 0.03 0.16 0.01 -0.04 2.97 3.13 3g6pA1 ALA 477 H 0.01 0.09 0.19 -0.55 8.40 8.14 3g6pA1 ALA 477 HA 0.01 0.26 0.76 -0.75 4.34 4.62 3g6pA1 ALA 477 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 3g6pA1 GLY 478 H 0.01 -0.18 -0.22 -0.55 8.43 7.49 3g6pA1 GLY 478 HA2 0.00 0.32 0.85 -0.51 4.01 4.68 3g6pA1 GLY 478 HA3 0.00 -0.11 0.33 -0.51 4.01 3.72 3g6pA1 ARG 479 H 0.01 -0.08 0.10 -0.55 8.46 7.93 3g6pA1 ARG 479 HA 0.01 0.30 0.74 -0.75 4.34 4.63 3g6pA1 ARG 479 HB2 0.00 -0.06 -0.04 -0.04 1.90 1.77 3g6pA1 ARG 479 HB3 0.01 0.09 0.10 -0.04 1.80 1.95 3g6pA1 ARG 479 HG2 0.01 0.10 -0.11 -0.04 1.67 1.63 3g6pA1 ARG 479 HG3 0.00 -0.09 -0.53 -0.04 1.67 1.02 3g6pA1 ARG 479 HD2 0.00 -0.04 -0.08 -0.04 3.22 3.06 3g6pA1 ARG 479 HD3 0.00 0.03 -0.04 -0.04 3.22 3.16 3g6pA1 ASN 480 H 0.01 -0.06 0.01 -0.55 8.53 7.95 3g6pA1 ASN 480 HA 0.02 -0.09 0.30 -0.75 4.76 4.23 3g6pA1 ASN 480 HB2 0.02 0.26 -0.18 -0.04 2.88 2.93 3g6pA1 ASN 480 HB3 0.02 0.06 0.25 -0.04 2.79 3.08 3g6pA1 ASN 480 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 3g6pA1 ASN 480 HD22 0.02 0.07 -0.04 -0.04 7.74 7.75 3g6pA1 ASP 481 H 0.00 -0.14 -0.31 -0.55 8.40 7.40 3g6pA1 ASP 481 HA 0.00 0.26 0.62 -0.75 4.63 4.76 3g6pA1 ASP 481 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 3g6pA1 ASP 481 HB3 0.00 0.14 -0.13 -0.04 2.70 2.67 3g6pA1 CYS 482 H -0.00 -0.02 -0.07 -0.55 8.50 7.86 3g6pA1 CYS 482 HA -0.01 0.05 0.41 -0.75 4.58 4.28 3g6pA1 CYS 482 HB2 -0.02 -0.03 -0.03 -0.04 2.97 2.85 3g6pA1 CYS 482 HB3 -0.02 0.16 -0.05 -0.04 2.97 3.01 3g6pA1 ILE 483 H -0.02 0.09 0.13 -0.55 8.25 7.90 3g6pA1 ILE 483 HA -0.02 0.15 0.61 -0.75 4.18 4.16 3g6pA1 ILE 483 HB -0.02 -0.06 0.13 -0.04 1.89 1.90 3g6pA1 ILE 483 HG12 -0.01 0.08 0.01 -0.04 1.49 1.52 3g6pA1 ILE 483 HG13 -0.01 -0.00 0.06 -0.04 1.21 1.21 3g6pA1 ILE 483 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 3g6pA1 ILE 483 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 3g6pA1 ILE 484 H -0.03 0.30 0.07 -0.55 8.25 8.04 3g6pA1 ILE 484 HA -0.05 0.08 0.76 -0.75 4.18 4.21 3g6pA1 ILE 484 HB -0.04 0.16 0.19 -0.04 1.89 2.16 3g6pA1 ILE 484 HG12 -0.03 0.16 -0.26 -0.04 1.49 1.32 3g6pA1 ILE 484 HG13 -0.05 0.05 -0.23 -0.04 1.21 0.93 3g6pA1 ILE 484 HG23 -0.08 -0.04 -0.15 -0.04 0.93 0.61 3g6pA1 ILE 484 HD13 -0.08 -0.01 -0.24 -0.04 0.88 0.51 3g6pA1 ASP 485 H -0.04 0.06 -0.08 -0.55 8.40 7.78 3g6pA1 ASP 485 HA -0.02 0.50 0.78 -0.75 4.63 5.13 3g6pA1 ASP 485 HB2 -0.02 0.02 0.15 -0.04 2.71 2.82 3g6pA1 ASP 485 HB3 -0.02 0.11 -0.17 -0.04 2.70 2.57 3g6pA1 LYS 486 H -0.02 0.25 0.15 -0.55 8.42 8.24 3g6pA1 LYS 486 HA -0.02 0.01 0.21 -0.75 4.32 3.76 3g6pA1 LYS 486 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 3g6pA1 LYS 486 HB3 -0.01 0.00 0.11 -0.04 1.79 1.85 3g6pA1 LYS 486 HG2 -0.01 0.04 -0.14 -0.04 1.46 1.31 3g6pA1 LYS 486 HG3 -0.01 -0.07 0.06 -0.04 1.46 1.40 3g6pA1 LYS 486 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 3g6pA1 LYS 486 HD3 -0.00 0.05 0.00 -0.04 1.68 1.69 3g6pA1 LYS 486 HE2 -0.00 -0.08 0.05 -0.04 2.99 2.91 3g6pA1 LYS 486 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 3g6pA1 ILE 487 H -0.02 0.06 -0.12 -0.55 8.25 7.62 3g6pA1 ILE 487 HA -0.02 0.19 0.56 -0.75 4.18 4.16 3g6pA1 ILE 487 HB -0.01 0.02 0.05 -0.04 1.89 1.91 3g6pA1 ILE 487 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.46 3g6pA1 ILE 487 HG13 -0.02 0.01 -0.06 -0.04 1.21 1.10 3g6pA1 ILE 487 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.88 3g6pA1 ILE 487 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 3g6pA1 ARG 488 H -0.03 -0.01 -0.22 -0.55 8.46 7.65 3g6pA1 ARG 488 HA -0.04 0.21 0.64 -0.75 4.34 4.41 3g6pA1 ARG 488 HB2 -0.03 -0.11 0.01 -0.04 1.90 1.73 3g6pA1 ARG 488 HB3 -0.04 0.08 0.13 -0.04 1.80 1.93 3g6pA1 ARG 488 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.65 3g6pA1 ARG 488 HG3 -0.02 -0.08 -0.07 -0.04 1.67 1.45 3g6pA1 ARG 488 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.05 3g6pA1 ARG 488 HD3 -0.02 0.06 0.03 -0.04 3.22 3.24 3g6pA1 ARG 489 H -0.06 0.48 -0.19 -0.55 8.46 8.13 3g6pA1 ARG 489 HA -0.12 0.02 0.29 -0.75 4.34 3.78 3g6pA1 ARG 489 HB2 -0.18 -0.05 -0.06 -0.04 1.90 1.57 3g6pA1 ARG 489 HB3 -0.09 0.14 -0.03 -0.04 1.80 1.78 3g6pA1 ARG 489 HG2 -0.07 0.08 -0.06 -0.04 1.67 1.58 3g6pA1 ARG 489 HG3 -0.12 -0.00 -0.29 -0.04 1.67 1.22 3g6pA1 ARG 489 HD2 -0.08 -0.13 -0.13 -0.04 3.22 2.85 3g6pA1 ARG 489 HD3 -0.05 -0.01 -0.09 -0.04 3.22 3.03 3g6pA1 LYS 490 H -0.08 0.15 -0.49 -0.55 8.42 7.45 3g6pA1 LYS 490 HA -0.12 0.08 0.41 -0.75 4.32 3.93 3g6pA1 LYS 490 HB2 -0.05 -0.02 0.01 -0.04 1.87 1.77 3g6pA1 LYS 490 HB3 -0.04 0.08 -0.02 -0.04 1.79 1.77 3g6pA1 LYS 490 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.33 3g6pA1 LYS 490 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.40 3g6pA1 LYS 490 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 3g6pA1 LYS 490 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 3g6pA1 LYS 490 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 3g6pA1 LYS 490 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3g6pA1 ASN 491 H -0.06 0.36 -0.28 -0.55 8.53 8.00 3g6pA1 ASN 491 HA -0.04 0.05 0.37 -0.75 4.76 4.40 3g6pA1 ASN 491 HB2 -0.04 0.13 0.15 -0.04 2.88 3.07 3g6pA1 ASN 491 HB3 -0.03 -0.07 0.00 -0.04 2.79 2.65 3g6pA1 ASN 491 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.99 3g6pA1 ASN 491 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.68 3g6pA1 CYS 492 H -0.10 0.26 -0.33 -0.55 8.50 7.79 3g6pA1 CYS 492 HA -0.06 0.33 1.09 -0.75 4.58 5.19 3g6pA1 CYS 492 HB2 -0.03 0.06 -0.15 -0.04 2.97 2.81 3g6pA1 CYS 492 HB3 -0.05 0.02 0.09 -0.04 2.97 2.99 3g6pA1 PRO 493 HA -0.31 0.11 0.38 -0.51 4.44 4.10 3g6pA1 PRO 493 HB2 -1.89 0.03 -0.09 -0.04 2.28 0.28 3g6pA1 PRO 493 HB3 -0.35 0.07 0.04 -0.04 2.02 1.74 3g6pA1 PRO 493 HG2 -0.24 0.01 0.04 -0.04 2.03 1.80 3g6pA1 PRO 493 HG3 -0.17 0.12 0.02 -0.04 2.03 1.96 3g6pA1 PRO 493 HD2 -0.09 0.13 0.17 -0.04 3.68 3.84 3g6pA1 PRO 493 HD3 -0.12 0.38 -0.25 -0.04 3.65 3.61 3g6pA1 ALA 494 H -0.08 0.15 -0.32 -0.55 8.40 7.60 3g6pA1 ALA 494 HA 0.23 0.16 0.33 -0.75 4.34 4.31 3g6pA1 ALA 494 HB3 0.11 -0.00 -0.21 -0.04 1.41 1.26 3g6pA1 CYS 495 H -0.00 0.11 -0.28 -0.55 8.50 7.78 3g6pA1 CYS 495 HA 0.04 0.15 0.44 -0.75 4.58 4.45 3g6pA1 CYS 495 HB2 -0.02 0.06 0.04 -0.04 2.97 3.01 3g6pA1 CYS 495 HB3 -0.01 0.17 -0.08 -0.04 2.97 3.00 3g6pA1 ARG 496 H -0.06 0.52 -0.11 -0.55 8.46 8.25 3g6pA1 ARG 496 HA -0.07 0.06 0.41 -0.75 4.34 3.99 3g6pA1 ARG 496 HB2 -0.29 0.10 0.06 -0.04 1.90 1.73 3g6pA1 ARG 496 HB3 -0.43 0.04 0.10 -0.04 1.80 1.46 3g6pA1 ARG 496 HG2 -0.35 -0.02 -0.25 -0.04 1.67 1.01 3g6pA1 ARG 496 HG3 -0.26 -0.07 -0.05 -0.04 1.67 1.25 3g6pA1 ARG 496 HD2 -0.72 0.26 -0.10 -0.04 3.22 2.62 3g6pA1 ARG 496 HD3 -2.59 0.01 -0.12 -0.04 3.22 0.48 3g6pA1 TYR 497 H 0.27 0.54 -0.28 -0.55 8.29 8.27 3g6pA1 TYR 497 HA 0.46 -0.00 0.33 -0.75 4.56 4.60 3g6pA1 TYR 497 HB2 0.41 -0.01 0.07 -0.04 3.06 3.50 3g6pA1 TYR 497 HB3 0.23 0.12 0.14 -0.04 2.98 3.43 3g6pA1 TYR 497 HD2 0.23 -0.03 -0.01 -0.04 7.15 7.30 3g6pA1 TYR 497 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 3g6pA1 ARG 498 H 0.12 0.32 -0.29 -0.55 8.46 8.07 3g6pA1 ARG 498 HA -0.11 0.06 0.49 -0.75 4.34 4.03 3g6pA1 ARG 498 HB2 0.04 0.04 0.14 -0.04 1.90 2.07 3g6pA1 ARG 498 HB3 0.02 0.05 0.16 -0.04 1.80 1.99 3g6pA1 ARG 498 HG2 -0.02 -0.03 -0.13 -0.04 1.67 1.45 3g6pA1 ARG 498 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.66 3g6pA1 ARG 498 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 3g6pA1 ARG 498 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 3g6pA1 LYS 499 H 0.02 0.52 -0.20 -0.55 8.42 8.21 3g6pA1 LYS 499 HA -0.01 0.05 0.41 -0.75 4.32 4.01 3g6pA1 LYS 499 HB2 -0.01 0.09 0.16 -0.04 1.87 2.07 3g6pA1 LYS 499 HB3 -0.00 0.00 0.11 -0.04 1.79 1.86 3g6pA1 LYS 499 HG2 -0.01 0.00 0.09 -0.04 1.46 1.50 3g6pA1 LYS 499 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 3g6pA1 LYS 499 HD2 -0.02 -0.12 0.08 -0.04 1.69 1.59 3g6pA1 LYS 499 HD3 -0.02 0.09 0.16 -0.04 1.68 1.87 3g6pA1 LYS 499 HE2 -0.01 0.10 0.12 -0.04 2.99 3.15 3g6pA1 LYS 499 HE3 -0.01 -0.09 0.06 -0.04 2.99 2.91 3g6pA1 CYS 500 H 0.07 0.43 -0.31 -0.55 8.50 8.14 3g6pA1 CYS 500 HA -0.03 -0.04 0.34 -0.75 4.58 4.10 3g6pA1 CYS 500 HB2 0.27 0.21 0.18 -0.04 2.97 3.60 3g6pA1 CYS 500 HB3 -0.06 -0.04 -0.05 -0.04 2.97 2.78 3g6pA1 LEU 501 H -0.07 0.50 -0.11 -0.55 8.37 8.15 3g6pA1 LEU 501 HA -0.04 0.12 0.39 -0.75 4.35 4.07 3g6pA1 LEU 501 HB2 -0.14 0.08 0.20 -0.04 1.64 1.74 3g6pA1 LEU 501 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.56 3g6pA1 LEU 501 HG -0.36 0.10 0.10 -0.04 1.64 1.44 3g6pA1 LEU 501 HD13 -0.34 -0.02 -0.00 -0.04 0.93 0.52 3g6pA1 LEU 501 HD23 0.15 0.00 0.01 -0.04 0.89 1.01 3g6pA1 GLN 502 H -0.04 0.49 -0.24 -0.55 8.47 8.12 3g6pA1 GLN 502 HA -0.03 0.04 0.46 -0.75 4.36 4.08 3g6pA1 GLN 502 HB2 -0.02 0.07 0.13 -0.04 2.15 2.28 3g6pA1 GLN 502 HB3 -0.02 -0.06 0.07 -0.04 2.02 1.97 3g6pA1 GLN 502 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 3g6pA1 GLN 502 HG3 -0.03 0.21 0.09 -0.04 2.39 2.63 3g6pA1 GLN 502 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3g6pA1 GLN 502 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 3g6pA1 ALA 503 H -0.05 0.38 -0.32 -0.55 8.40 7.86 3g6pA1 ALA 503 HA -0.03 0.09 0.68 -0.75 4.34 4.32 3g6pA1 ALA 503 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.39 3g6pA1 GLY 504 H -0.06 0.29 -0.44 -0.55 8.43 7.68 3g6pA1 GLY 504 HA2 -0.03 0.04 0.23 -0.51 4.01 3.74 3g6pA1 GLY 504 HA3 -0.04 0.09 0.67 -0.51 4.01 4.23 3g6pA1 MET 505 H -0.17 0.37 0.04 -0.55 8.47 8.17 3g6pA1 MET 505 HA -0.17 0.22 0.33 -0.75 4.52 4.14 3g6pA1 MET 505 HB2 -0.94 -0.06 -0.14 -0.04 2.15 0.96 3g6pA1 MET 505 HB3 -1.32 -0.08 -0.04 -0.04 2.03 0.54 3g6pA1 MET 505 HG2 -0.18 0.04 -0.12 -0.04 2.63 2.33 3g6pA1 MET 505 HG3 -0.21 0.12 -0.01 -0.04 2.56 2.42 3g6pA1 MET 505 HE3 -0.10 0.04 -0.13 -0.04 2.10 1.87 3g6pA1 ASN 506 H 0.02 0.45 0.33 -0.55 8.53 8.78 3g6pA1 ASN 506 HA 0.24 0.01 0.74 -0.75 4.76 5.00 3g6pA1 ASN 506 HB2 0.06 0.18 -0.26 -0.04 2.88 2.82 3g6pA1 ASN 506 HB3 0.06 0.14 -0.05 -0.04 2.79 2.91 3g6pA1 ASN 506 HD21 0.07 -0.02 -0.05 -0.04 7.03 6.99 3g6pA1 ASN 506 HD22 0.11 -0.01 0.12 -0.04 7.74 7.92 3g6pA1 LEU 507 H 0.16 0.17 0.15 -0.55 8.37 8.31 3g6pA1 LEU 507 HA 0.14 0.08 0.32 -0.75 4.35 4.14 3g6pA1 LEU 507 HB2 0.02 0.02 0.14 -0.04 1.64 1.78 3g6pA1 LEU 507 HB3 0.04 0.04 0.00 -0.04 1.64 1.68 3g6pA1 LEU 507 HG -0.02 -0.00 0.04 -0.04 1.64 1.62 3g6pA1 LEU 507 HD13 -0.44 0.00 -0.03 -0.04 0.93 0.42 3g6pA1 LEU 507 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.75 3g6pA1 GLU 508 H 0.10 0.09 -0.11 -0.55 8.60 8.13 3g6pA1 GLU 508 HA 0.09 0.18 0.60 -0.75 4.29 4.41 3g6pA1 GLU 508 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 3g6pA1 GLU 508 HB3 0.05 0.03 0.16 -0.04 1.99 2.18 3g6pA1 GLU 508 HG2 0.05 -0.13 -0.14 -0.04 2.34 2.08 3g6pA1 GLU 508 HG3 0.04 0.03 0.01 -0.04 2.34 2.37 3g6pA1 ALA 509 H 0.14 0.30 -0.73 -0.55 8.40 7.57 3g6pA1 ALA 509 HA 0.05 0.19 0.83 -0.75 4.34 4.65 3g6pA1 ALA 509 HB3 0.07 0.02 -0.10 -0.04 1.41 1.36 3g6pA1 ARG 510 H 0.04 0.40 -0.12 -0.55 8.46 8.22 3g6pA1 ARG 510 HA 0.01 0.11 0.22 -0.75 4.34 3.93 3g6pA1 ARG 510 HB2 0.05 0.02 -0.49 -0.04 1.90 1.44 3g6pA1 ARG 510 HB3 0.03 0.00 -0.02 -0.04 1.80 1.77 3g6pA1 ARG 510 HG2 -0.01 0.04 0.13 -0.04 1.67 1.78 3g6pA1 ARG 510 HG3 0.00 -0.02 0.01 -0.04 1.67 1.63 3g6pA1 ARG 510 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 3g6pA1 ARG 510 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.20