============================================================================= 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 25.092 17.457 -15.166 -99.200 -91.000 HIS 15 0.900 11.530 10.508 -14.203 -99.200 -91.000 TYR 16 0.840 5.413 12.494 -12.366 -99.200 -91.000 PHE 27 1.000 7.859 15.668 -1.859 -99.200 -91.000 PHE 28 1.000 4.335 16.995 -8.902 -99.200 -91.000 HIS 36 0.900 -0.885 19.046 -2.309 -99.200 -91.000 TYR 38 0.840 3.822 17.847 2.269 -99.200 -91.000 TYR 61 0.840 2.937 19.886 -4.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6rA1 SER 437 HA 0.05 -0.01 0.13 -0.75 4.49 3.91 3g6rA1 HIS 438 H 0.36 0.14 0.14 -0.55 8.41 8.50 3g6rA1 HIS 438 HA -0.01 0.22 0.93 -0.75 4.63 5.01 3g6rA1 HIS 438 HB2 -0.00 -0.04 0.09 -0.04 3.26 3.26 3g6rA1 HIS 438 HB3 -0.01 0.04 -0.11 -0.04 3.20 3.08 3g6rA1 HIS 438 HD2 -0.00 -0.03 -0.05 -0.04 6.97 6.84 3g6rA1 HIS 438 HE1 -0.01 0.03 0.01 -0.04 7.75 7.74 3g6rA1 MET 439 H -0.18 0.18 0.10 -0.55 8.47 8.04 3g6rA1 MET 439 HA -0.13 0.02 1.20 -0.75 4.52 4.86 3g6rA1 MET 439 HB2 -0.21 0.19 -0.11 -0.04 2.15 1.99 3g6rA1 MET 439 HB3 -0.65 -0.07 -0.15 -0.04 2.03 1.11 3g6rA1 MET 439 HG2 -0.21 -0.04 0.00 -0.04 2.63 2.34 3g6rA1 MET 439 HG3 -0.13 0.11 -0.34 -0.04 2.56 2.16 3g6rA1 MET 439 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 3g6rA1 CYS 440 H -0.06 0.80 0.06 -0.55 8.50 8.75 3g6rA1 CYS 440 HA -0.02 0.16 0.13 -0.75 4.58 4.09 3g6rA1 CYS 440 HB2 -0.01 0.02 -0.11 -0.04 2.97 2.82 3g6rA1 CYS 440 HB3 -0.03 -0.08 0.08 -0.04 2.97 2.89 3g6rA1 LEU 441 H -0.02 0.61 0.35 -0.55 8.37 8.76 3g6rA1 LEU 441 HA -0.04 0.16 0.42 -0.75 4.35 4.14 3g6rA1 LEU 441 HB2 -0.03 0.08 0.18 -0.04 1.64 1.83 3g6rA1 LEU 441 HB3 -0.03 0.05 -0.00 -0.04 1.64 1.61 3g6rA1 LEU 441 HG -0.03 0.05 0.08 -0.04 1.64 1.70 3g6rA1 LEU 441 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 3g6rA1 LEU 441 HD23 -0.03 -0.00 0.11 -0.04 0.89 0.93 3g6rA1 VAL 442 H -0.03 -0.15 -0.12 -0.55 8.24 7.39 3g6rA1 VAL 442 HA -0.04 0.28 0.69 -0.75 4.13 4.31 3g6rA1 VAL 442 HB -0.02 -0.22 0.08 -0.04 2.12 1.92 3g6rA1 VAL 442 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.77 3g6rA1 VAL 442 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 3g6rA1 CYS 443 H -0.04 -0.17 -0.07 -0.55 8.50 7.67 3g6rA1 CYS 443 HA -0.05 0.69 0.90 -0.75 4.58 5.37 3g6rA1 CYS 443 HB2 -0.05 0.02 -0.33 -0.04 2.97 2.56 3g6rA1 CYS 443 HB3 -0.06 0.02 -0.26 -0.04 2.97 2.63 3g6rA1 SER 444 H -0.04 0.28 -0.11 -0.55 8.46 8.04 3g6rA1 SER 444 HA -0.06 0.25 0.32 -0.75 4.49 4.24 3g6rA1 SER 444 HB2 -0.04 0.07 0.08 -0.04 3.95 4.02 3g6rA1 SER 444 HB3 -0.05 -0.03 0.15 -0.04 3.93 3.96 3g6rA1 ASP 445 H -0.04 -0.10 -0.51 -0.55 8.40 7.21 3g6rA1 ASP 445 HA -0.03 0.15 0.63 -0.75 4.63 4.63 3g6rA1 ASP 445 HB2 -0.02 0.01 0.03 -0.04 2.71 2.68 3g6rA1 ASP 445 HB3 -0.02 -0.10 -0.05 -0.04 2.70 2.49 3g6rA1 GLU 446 H -0.01 0.11 0.13 -0.55 8.60 8.28 3g6rA1 GLU 446 HA -0.04 0.20 0.65 -0.75 4.29 4.34 3g6rA1 GLU 446 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 3g6rA1 GLU 446 HB3 0.01 -0.09 0.16 -0.04 1.99 2.03 3g6rA1 GLU 446 HG2 0.03 -0.06 0.05 -0.04 2.34 2.31 3g6rA1 GLU 446 HG3 0.02 0.27 -0.01 -0.04 2.34 2.59 3g6rA1 ALA 447 H -0.03 0.58 0.36 -0.55 8.40 8.77 3g6rA1 ALA 447 HA 0.02 -0.13 0.04 -0.75 4.34 3.52 3g6rA1 ALA 447 HB3 -0.00 0.02 -0.34 -0.04 1.41 1.04 3g6rA1 SER 448 H 0.10 0.44 0.30 -0.55 8.46 8.76 3g6rA1 SER 448 HA 0.04 0.26 0.85 -0.75 4.49 4.88 3g6rA1 SER 448 HB2 0.08 0.04 0.16 -0.04 3.95 4.19 3g6rA1 SER 448 HB3 0.06 -0.07 0.02 -0.04 3.93 3.90 3g6rA1 GLY 449 H -0.01 0.19 0.17 -0.55 8.43 8.24 3g6rA1 GLY 449 HA2 -0.13 0.09 0.17 -0.51 4.01 3.62 3g6rA1 GLY 449 HA3 -0.34 0.15 0.56 -0.51 4.01 3.86 3g6rA1 CYS 450 H -0.25 0.21 0.05 -0.55 8.50 7.96 3g6rA1 CYS 450 HA -0.16 0.13 0.50 -0.75 4.58 4.30 3g6rA1 CYS 450 HB2 -0.10 0.04 -0.02 -0.04 2.97 2.85 3g6rA1 CYS 450 HB3 -0.13 0.02 0.13 -0.04 2.97 2.95 3g6rA1 HIS 451 H -0.09 0.68 0.17 -0.55 8.41 8.62 3g6rA1 HIS 451 HA -0.23 0.17 0.89 -0.75 4.63 4.70 3g6rA1 HIS 451 HB2 -0.14 0.02 0.06 -0.04 3.26 3.16 3g6rA1 HIS 451 HB3 -0.51 0.01 -0.08 -0.04 3.20 2.57 3g6rA1 HIS 451 HD2 -0.05 0.11 -0.08 -0.04 6.97 6.90 3g6rA1 HIS 451 HE1 -0.06 0.06 -0.15 -0.04 7.75 7.55 3g6rA1 TYR 452 H -0.17 0.19 0.15 -0.55 8.29 7.91 3g6rA1 TYR 452 HA 0.06 0.07 0.38 -0.75 4.56 4.32 3g6rA1 TYR 452 HB2 -0.07 0.18 0.10 -0.04 3.06 3.23 3g6rA1 TYR 452 HB3 0.04 -0.05 -0.07 -0.04 2.98 2.86 3g6rA1 TYR 452 HD2 0.13 0.08 -0.02 -0.04 7.15 7.30 3g6rA1 TYR 452 HE2 0.14 0.12 0.01 -0.04 6.85 7.09 3g6rA1 GLY 453 H 0.01 -0.00 -0.63 -0.55 8.43 7.26 3g6rA1 GLY 453 HA2 0.01 0.00 0.07 -0.51 4.01 3.58 3g6rA1 GLY 453 HA3 0.02 0.21 0.15 -0.51 4.01 3.87 3g6rA1 VAL 454 H -0.01 0.14 -0.41 -0.55 8.24 7.41 3g6rA1 VAL 454 HA -0.03 0.18 0.81 -0.75 4.13 4.34 3g6rA1 VAL 454 HB -0.04 0.01 -0.22 -0.04 2.12 1.83 3g6rA1 VAL 454 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 3g6rA1 VAL 454 HG23 -0.05 0.02 -0.44 -0.04 0.95 0.45 3g6rA1 LEU 455 H -0.03 0.22 0.12 -0.55 8.37 8.13 3g6rA1 LEU 455 HA -0.05 0.19 0.59 -0.75 4.35 4.33 3g6rA1 LEU 455 HB2 -0.03 0.04 0.16 -0.04 1.64 1.77 3g6rA1 LEU 455 HB3 -0.02 -0.01 0.10 -0.04 1.64 1.67 3g6rA1 LEU 455 HG -0.02 -0.07 -0.27 -0.04 1.64 1.23 3g6rA1 LEU 455 HD13 -0.04 0.03 -0.20 -0.04 0.93 0.68 3g6rA1 LEU 455 HD23 -0.01 0.05 -0.14 -0.04 0.89 0.75 3g6rA1 THR 456 H 0.06 0.50 0.46 -0.55 8.28 8.76 3g6rA1 THR 456 HA 0.02 -0.08 0.80 -0.75 4.39 4.38 3g6rA1 THR 456 HB 0.05 -0.19 0.12 -0.04 4.32 4.26 3g6rA1 THR 456 HG23 0.03 0.07 -0.30 -0.04 1.22 0.98 3g6rA1 CYS 457 H 0.02 0.00 0.12 -0.55 8.50 8.10 3g6rA1 CYS 457 HA 0.05 0.20 0.77 -0.75 4.58 4.84 3g6rA1 CYS 457 HB2 0.01 0.02 0.19 -0.04 2.97 3.15 3g6rA1 CYS 457 HB3 0.00 0.18 -0.03 -0.04 2.97 3.08 3g6rA1 GLY 458 H 0.00 0.27 0.16 -0.55 8.43 8.32 3g6rA1 GLY 458 HA2 -0.16 0.14 0.38 -0.51 4.01 3.86 3g6rA1 GLY 458 HA3 -0.04 0.15 0.32 -0.51 4.01 3.93 3g6rA1 SER 459 H 0.01 0.05 -0.17 -0.55 8.46 7.81 3g6rA1 SER 459 HA 0.05 0.15 0.30 -0.75 4.49 4.24 3g6rA1 SER 459 HB2 0.03 0.10 0.02 -0.04 3.95 4.06 3g6rA1 SER 459 HB3 0.01 0.03 0.06 -0.04 3.93 4.00 3g6rA1 CYS 460 H 0.03 -0.02 -0.25 -0.55 8.50 7.71 3g6rA1 CYS 460 HA 0.13 0.14 0.45 -0.75 4.58 4.55 3g6rA1 CYS 460 HB2 0.05 -0.07 0.06 -0.04 2.97 2.97 3g6rA1 CYS 460 HB3 0.08 0.12 -0.02 -0.04 2.97 3.10 3g6rA1 LYS 461 H 0.03 0.29 -0.41 -0.55 8.42 7.77 3g6rA1 LYS 461 HA 0.25 0.07 0.29 -0.75 4.32 4.18 3g6rA1 LYS 461 HB2 -0.35 0.01 -0.01 -0.04 1.87 1.48 3g6rA1 LYS 461 HB3 -0.20 0.08 0.14 -0.04 1.79 1.77 3g6rA1 LYS 461 HG2 0.00 0.03 -0.32 -0.04 1.46 1.13 3g6rA1 LYS 461 HG3 -0.02 -0.04 -0.13 -0.04 1.46 1.23 3g6rA1 LYS 461 HD2 -0.57 -0.05 -0.08 -0.04 1.69 0.95 3g6rA1 LYS 461 HD3 -0.76 0.00 -0.06 -0.04 1.68 0.82 3g6rA1 LYS 461 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 3g6rA1 LYS 461 HE3 -0.11 0.01 -0.05 -0.04 2.99 2.80 3g6rA1 VAL 462 H 0.08 0.52 -0.06 -0.55 8.24 8.24 3g6rA1 VAL 462 HA 0.14 0.03 0.37 -0.75 4.13 3.92 3g6rA1 VAL 462 HB 0.05 0.02 0.10 -0.04 2.12 2.25 3g6rA1 VAL 462 HG13 0.09 0.02 -0.01 -0.04 0.97 1.02 3g6rA1 VAL 462 HG23 0.05 -0.00 0.01 -0.04 0.95 0.96 3g6rA1 PHE 463 H 0.28 0.47 -0.28 -0.55 8.34 8.26 3g6rA1 PHE 463 HA 0.07 0.02 0.32 -0.75 4.62 4.28 3g6rA1 PHE 463 HB2 0.06 -0.01 0.05 -0.04 3.15 3.21 3g6rA1 PHE 463 HB3 0.11 0.03 0.11 -0.04 3.06 3.27 3g6rA1 PHE 463 HD2 0.13 0.03 -0.18 -0.04 7.28 7.22 3g6rA1 PHE 463 HE2 0.08 -0.01 -0.11 -0.04 7.38 7.30 3g6rA1 PHE 463 HZ -0.06 0.12 0.08 -0.04 7.32 7.42 3g6rA1 PHE 464 H 0.46 0.53 -0.28 -0.55 8.34 8.50 3g6rA1 PHE 464 HA 0.15 0.03 0.35 -0.75 4.62 4.40 3g6rA1 PHE 464 HB2 0.26 0.02 0.07 -0.04 3.15 3.46 3g6rA1 PHE 464 HB3 0.19 0.09 0.10 -0.04 3.06 3.40 3g6rA1 PHE 464 HD2 -0.12 -0.02 -0.12 -0.04 7.28 6.97 3g6rA1 PHE 464 HE2 -0.19 -0.07 -0.17 -0.04 7.38 6.90 3g6rA1 PHE 464 HZ -0.04 0.12 -0.15 -0.04 7.32 7.22 3g6rA1 LYS 465 H 0.21 0.52 -0.05 -0.55 8.42 8.55 3g6rA1 LYS 465 HA -0.25 -0.00 0.35 -0.75 4.32 3.66 3g6rA1 LYS 465 HB2 0.17 -0.03 0.07 -0.04 1.87 2.05 3g6rA1 LYS 465 HB3 0.11 0.06 0.15 -0.04 1.79 2.08 3g6rA1 LYS 465 HG2 0.08 -0.03 -0.03 -0.04 1.46 1.44 3g6rA1 LYS 465 HG3 -0.01 0.03 -0.28 -0.04 1.46 1.16 3g6rA1 LYS 465 HD2 -0.09 -0.02 0.06 -0.04 1.69 1.60 3g6rA1 LYS 465 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 3g6rA1 LYS 465 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 3g6rA1 LYS 465 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 3g6rA1 ARG 466 H -0.07 0.63 -0.24 -0.55 8.46 8.23 3g6rA1 ARG 466 HA -0.10 -0.01 0.43 -0.75 4.34 3.91 3g6rA1 ARG 466 HB2 -0.14 0.14 0.13 -0.04 1.90 1.99 3g6rA1 ARG 466 HB3 -0.12 -0.03 -0.03 -0.04 1.80 1.58 3g6rA1 ARG 466 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.57 3g6rA1 ARG 466 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 3g6rA1 ARG 466 HD2 0.02 0.02 -0.15 -0.04 3.22 3.07 3g6rA1 ARG 466 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 3g6rA1 ALA 467 H -0.36 0.48 -0.18 -0.55 8.40 7.80 3g6rA1 ALA 467 HA -0.29 0.07 0.28 -0.75 4.34 3.65 3g6rA1 ALA 467 HB3 -0.64 -0.01 0.09 -0.04 1.41 0.80 3g6rA1 VAL 468 H -0.38 0.39 -0.36 -0.55 8.24 7.34 3g6rA1 VAL 468 HA -0.17 0.07 0.34 -0.75 4.13 3.62 3g6rA1 VAL 468 HB -0.46 0.04 0.12 -0.04 2.12 1.78 3g6rA1 VAL 468 HG13 -0.16 -0.03 -0.13 -0.04 0.97 0.61 3g6rA1 VAL 468 HG23 -0.81 -0.02 -0.04 -0.04 0.95 0.04 3g6rA1 GLU 469 H -0.17 0.53 0.00 -0.55 8.60 8.41 3g6rA1 GLU 469 HA -0.09 0.01 0.50 -0.75 4.29 3.96 3g6rA1 GLU 469 HB2 -0.09 0.04 0.11 -0.04 2.09 2.11 3g6rA1 GLU 469 HB3 -0.07 -0.07 0.04 -0.04 1.99 1.85 3g6rA1 GLU 469 HG2 -0.10 0.13 0.10 -0.04 2.34 2.43 3g6rA1 GLU 469 HG3 -0.05 -0.09 0.01 -0.04 2.34 2.18 3g6rA1 GLY 470 H -0.14 0.37 -0.36 -0.55 8.43 7.75 3g6rA1 GLY 470 HA2 -0.11 0.13 0.88 -0.51 4.01 4.40 3g6rA1 GLY 470 HA3 -0.13 -0.08 0.37 -0.51 4.01 3.67 3g6rA1 GLN 471 H -0.18 0.06 0.17 -0.55 8.47 7.98 3g6rA1 GLN 471 HA -0.43 0.20 0.77 -0.75 4.36 4.15 3g6rA1 GLN 471 HB2 -0.24 -0.07 -0.01 -0.04 2.15 1.79 3g6rA1 GLN 471 HB3 -0.26 -0.00 0.11 -0.04 2.02 1.82 3g6rA1 GLN 471 HG2 -0.14 -0.02 0.11 -0.04 2.40 2.31 3g6rA1 GLN 471 HG3 -0.13 0.00 0.03 -0.04 2.39 2.25 3g6rA1 GLN 471 HE21 -0.10 0.08 -0.05 -0.04 6.97 6.85 3g6rA1 GLN 471 HE22 -0.10 -0.02 0.01 -0.04 7.69 7.54 3g6rA1 HIS 472 H -0.83 0.16 0.05 -0.55 8.41 7.25 3g6rA1 HIS 472 HA -1.17 0.14 0.67 -0.75 4.63 3.52 3g6rA1 HIS 472 HB2 -0.79 -0.10 0.19 -0.04 3.26 2.52 3g6rA1 HIS 472 HB3 -0.72 0.14 -0.02 -0.04 3.20 2.56 3g6rA1 HIS 472 HD2 -0.17 -0.08 0.03 -0.04 6.97 6.71 3g6rA1 HIS 472 HE1 -0.11 0.03 0.01 -0.04 7.75 7.63 3g6rA1 ASN 473 H -0.42 0.14 -0.12 -0.55 8.53 7.58 3g6rA1 ASN 473 HA -0.14 0.17 0.66 -0.75 4.76 4.69 3g6rA1 ASN 473 HB2 -0.18 -0.03 0.11 -0.04 2.88 2.75 3g6rA1 ASN 473 HB3 -0.14 -0.01 0.18 -0.04 2.79 2.79 3g6rA1 ASN 473 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 3g6rA1 ASN 473 HD22 -0.05 -0.02 0.05 -0.04 7.74 7.67 3g6rA1 TYR 474 H -0.12 0.46 -0.16 -0.55 8.29 7.92 3g6rA1 TYR 474 HA 0.03 0.14 0.52 -0.75 4.56 4.49 3g6rA1 TYR 474 HB2 0.10 0.00 -0.09 -0.04 3.06 3.03 3g6rA1 TYR 474 HB3 0.08 -0.14 -0.03 -0.04 2.98 2.85 3g6rA1 TYR 474 HD2 0.08 0.05 -0.16 -0.04 7.15 7.08 3g6rA1 TYR 474 HE2 -0.06 0.03 -0.03 -0.04 6.85 6.75 3g6rA1 LEU 475 H 0.17 0.24 0.16 -0.55 8.37 8.38 3g6rA1 LEU 475 HA 0.09 0.15 0.82 -0.75 4.35 4.66 3g6rA1 LEU 475 HB2 0.06 0.08 -0.17 -0.04 1.64 1.57 3g6rA1 LEU 475 HB3 0.06 -0.02 0.04 -0.04 1.64 1.68 3g6rA1 LEU 475 HG 0.04 0.15 -0.09 -0.04 1.64 1.70 3g6rA1 LEU 475 HD13 0.05 -0.03 0.10 -0.04 0.93 1.00 3g6rA1 LEU 475 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 3g6rA1 CYS 476 H 0.07 0.20 0.11 -0.55 8.50 8.33 3g6rA1 CYS 476 HA 0.04 0.03 0.72 -0.75 4.58 4.61 3g6rA1 CYS 476 HB2 0.06 0.04 0.07 -0.04 2.97 3.10 3g6rA1 CYS 476 HB3 0.04 0.16 0.04 -0.04 2.97 3.17 3g6rA1 ALA 477 H 0.02 0.07 0.18 -0.55 8.40 8.12 3g6rA1 ALA 477 HA 0.02 0.24 0.71 -0.75 4.34 4.56 3g6rA1 ALA 477 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 3g6rA1 GLY 478 H 0.02 -0.18 -0.15 -0.55 8.43 7.57 3g6rA1 GLY 478 HA2 0.01 0.32 0.84 -0.51 4.01 4.66 3g6rA1 GLY 478 HA3 0.01 -0.09 0.34 -0.51 4.01 3.76 3g6rA1 ARG 479 H 0.01 0.07 0.01 -0.55 8.46 7.99 3g6rA1 ARG 479 HA 0.01 0.33 0.90 -0.75 4.34 4.83 3g6rA1 ARG 479 HB2 0.01 0.01 0.14 -0.04 1.90 2.01 3g6rA1 ARG 479 HB3 0.01 0.09 0.10 -0.04 1.80 1.96 3g6rA1 ARG 479 HG2 0.01 0.03 -0.48 -0.04 1.67 1.19 3g6rA1 ARG 479 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 3g6rA1 ARG 479 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 3g6rA1 ARG 479 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 3g6rA1 ASN 480 H 0.02 0.05 -0.19 -0.55 8.53 7.87 3g6rA1 ASN 480 HA 0.03 -0.11 0.29 -0.75 4.76 4.21 3g6rA1 ASN 480 HB2 0.02 0.19 -0.13 -0.04 2.88 2.92 3g6rA1 ASN 480 HB3 0.03 0.04 0.18 -0.04 2.79 3.01 3g6rA1 ASN 480 HD21 0.03 0.05 -0.07 -0.04 7.03 7.00 3g6rA1 ASN 480 HD22 0.02 0.07 -0.21 -0.04 7.74 7.58 3g6rA1 ASP 481 H 0.01 -0.13 -0.45 -0.55 8.40 7.28 3g6rA1 ASP 481 HA 0.00 0.24 0.51 -0.75 4.63 4.62 3g6rA1 ASP 481 HB2 -0.00 0.01 0.15 -0.04 2.71 2.83 3g6rA1 ASP 481 HB3 0.00 0.16 -0.04 -0.04 2.70 2.78 3g6rA1 CYS 482 H 0.00 -0.01 -0.05 -0.55 8.50 7.89 3g6rA1 CYS 482 HA -0.01 0.02 0.34 -0.75 4.58 4.19 3g6rA1 CYS 482 HB2 -0.01 -0.03 0.03 -0.04 2.97 2.92 3g6rA1 CYS 482 HB3 -0.02 0.14 -0.04 -0.04 2.97 3.01 3g6rA1 ILE 483 H -0.01 0.07 0.16 -0.55 8.25 7.91 3g6rA1 ILE 483 HA -0.02 0.15 0.52 -0.75 4.18 4.08 3g6rA1 ILE 483 HB -0.02 -0.07 0.16 -0.04 1.89 1.92 3g6rA1 ILE 483 HG12 -0.01 0.08 0.02 -0.04 1.49 1.54 3g6rA1 ILE 483 HG13 -0.01 0.02 0.09 -0.04 1.21 1.27 3g6rA1 ILE 483 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.67 3g6rA1 ILE 483 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.85 3g6rA1 ILE 484 H -0.03 0.28 0.09 -0.55 8.25 8.04 3g6rA1 ILE 484 HA -0.05 0.08 0.67 -0.75 4.18 4.13 3g6rA1 ILE 484 HB -0.05 0.19 0.20 -0.04 1.89 2.19 3g6rA1 ILE 484 HG12 -0.04 0.19 -0.18 -0.04 1.49 1.42 3g6rA1 ILE 484 HG13 -0.05 0.05 -0.20 -0.04 1.21 0.97 3g6rA1 ILE 484 HG23 -0.10 -0.05 -0.16 -0.04 0.93 0.59 3g6rA1 ILE 484 HD13 -0.07 -0.03 -0.24 -0.04 0.88 0.50 3g6rA1 ASP 485 H -0.04 0.08 -0.11 -0.55 8.40 7.79 3g6rA1 ASP 485 HA -0.04 0.52 0.83 -0.75 4.63 5.19 3g6rA1 ASP 485 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.79 3g6rA1 ASP 485 HB3 -0.03 0.10 -0.12 -0.04 2.70 2.61 3g6rA1 LYS 486 H -0.03 0.22 0.13 -0.55 8.42 8.18 3g6rA1 LYS 486 HA -0.03 0.02 0.05 -0.75 4.32 3.60 3g6rA1 LYS 486 HB2 -0.02 0.04 0.07 -0.04 1.87 1.91 3g6rA1 LYS 486 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.85 3g6rA1 LYS 486 HG2 -0.01 0.03 -0.22 -0.04 1.46 1.22 3g6rA1 LYS 486 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 3g6rA1 LYS 486 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.61 3g6rA1 LYS 486 HD3 -0.01 0.05 0.02 -0.04 1.68 1.69 3g6rA1 LYS 486 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 3g6rA1 LYS 486 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 3g6rA1 ILE 487 H -0.02 0.03 -0.10 -0.55 8.25 7.60 3g6rA1 ILE 487 HA -0.02 0.20 0.71 -0.75 4.18 4.31 3g6rA1 ILE 487 HB -0.02 -0.05 0.10 -0.04 1.89 1.89 3g6rA1 ILE 487 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 3g6rA1 ILE 487 HG13 -0.01 -0.03 0.06 -0.04 1.21 1.18 3g6rA1 ILE 487 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.83 3g6rA1 ILE 487 HD13 -0.01 0.03 0.01 -0.04 0.88 0.86 3g6rA1 ARG 488 H -0.03 0.04 -0.06 -0.55 8.46 7.86 3g6rA1 ARG 488 HA -0.03 0.09 0.34 -0.75 4.34 3.99 3g6rA1 ARG 488 HB2 -0.03 0.01 0.09 -0.04 1.90 1.92 3g6rA1 ARG 488 HB3 -0.03 0.02 0.19 -0.04 1.80 1.94 3g6rA1 ARG 488 HG2 -0.02 0.05 0.04 -0.04 1.67 1.70 3g6rA1 ARG 488 HG3 -0.02 -0.08 0.02 -0.04 1.67 1.55 3g6rA1 ARG 488 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.16 3g6rA1 ARG 488 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 3g6rA1 ARG 489 H -0.05 0.35 -0.71 -0.55 8.46 7.49 3g6rA1 ARG 489 HA -0.11 0.02 0.35 -0.75 4.34 3.84 3g6rA1 ARG 489 HB2 -0.17 -0.05 -0.08 -0.04 1.90 1.56 3g6rA1 ARG 489 HB3 -0.09 0.03 -0.11 -0.04 1.80 1.58 3g6rA1 ARG 489 HG2 -0.05 0.22 -0.15 -0.04 1.67 1.64 3g6rA1 ARG 489 HG3 -0.07 -0.02 -0.13 -0.04 1.67 1.41 3g6rA1 ARG 489 HD2 -0.08 -0.11 -0.15 -0.04 3.22 2.85 3g6rA1 ARG 489 HD3 -0.05 -0.10 -0.13 -0.04 3.22 2.90 3g6rA1 LYS 490 H -0.06 0.34 -0.27 -0.55 8.42 7.88 3g6rA1 LYS 490 HA -0.06 0.07 0.38 -0.75 4.32 3.95 3g6rA1 LYS 490 HB2 -0.03 0.04 0.03 -0.04 1.87 1.87 3g6rA1 LYS 490 HB3 -0.02 0.00 0.00 -0.04 1.79 1.73 3g6rA1 LYS 490 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 3g6rA1 LYS 490 HG3 -0.03 0.00 0.04 -0.04 1.46 1.44 3g6rA1 LYS 490 HD2 -0.01 0.04 0.06 -0.04 1.69 1.74 3g6rA1 LYS 490 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3g6rA1 LYS 490 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 3g6rA1 LYS 490 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 3g6rA1 ASN 491 H -0.05 0.36 -0.37 -0.55 8.53 7.92 3g6rA1 ASN 491 HA -0.03 0.06 0.24 -0.75 4.76 4.28 3g6rA1 ASN 491 HB2 -0.03 0.10 0.15 -0.04 2.88 3.05 3g6rA1 ASN 491 HB3 -0.02 -0.06 0.03 -0.04 2.79 2.70 3g6rA1 ASN 491 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3g6rA1 ASN 491 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 3g6rA1 CYS 492 H -0.07 0.26 -0.23 -0.55 8.50 7.91 3g6rA1 CYS 492 HA -0.04 0.32 1.07 -0.75 4.58 5.18 3g6rA1 CYS 492 HB2 -0.02 0.04 -0.10 -0.04 2.97 2.85 3g6rA1 CYS 492 HB3 -0.03 0.03 0.13 -0.04 2.97 3.06 3g6rA1 PRO 493 HA -0.17 0.11 0.43 -0.51 4.44 4.30 3g6rA1 PRO 493 HB2 -1.48 0.00 -0.03 -0.04 2.28 0.73 3g6rA1 PRO 493 HB3 -0.28 0.07 0.07 -0.04 2.02 1.84 3g6rA1 PRO 493 HG2 -0.22 0.05 0.05 -0.04 2.03 1.87 3g6rA1 PRO 493 HG3 -0.10 0.13 0.00 -0.04 2.03 2.01 3g6rA1 PRO 493 HD2 -0.10 0.06 0.22 -0.04 3.68 3.81 3g6rA1 PRO 493 HD3 -0.08 0.41 -0.19 -0.04 3.65 3.75 3g6rA1 ALA 494 H -0.02 0.13 -0.35 -0.55 8.40 7.61 3g6rA1 ALA 494 HA 0.37 0.18 0.44 -0.75 4.34 4.58 3g6rA1 ALA 494 HB3 0.15 -0.01 -0.20 -0.04 1.41 1.30 3g6rA1 CYS 495 H 0.04 0.06 -0.13 -0.55 8.50 7.93 3g6rA1 CYS 495 HA 0.06 0.12 0.43 -0.75 4.58 4.43 3g6rA1 CYS 495 HB2 -0.00 0.04 0.06 -0.04 2.97 3.03 3g6rA1 CYS 495 HB3 -0.00 0.20 -0.07 -0.04 2.97 3.06 3g6rA1 ARG 496 H -0.01 0.38 -0.37 -0.55 8.46 7.91 3g6rA1 ARG 496 HA -0.08 0.07 0.32 -0.75 4.34 3.90 3g6rA1 ARG 496 HB2 -0.26 0.10 0.03 -0.04 1.90 1.73 3g6rA1 ARG 496 HB3 -0.41 0.04 0.08 -0.04 1.80 1.47 3g6rA1 ARG 496 HG2 -0.45 -0.04 -0.14 -0.04 1.67 1.00 3g6rA1 ARG 496 HG3 -0.29 -0.05 -0.04 -0.04 1.67 1.25 3g6rA1 ARG 496 HD2 -0.66 0.24 -0.08 -0.04 3.22 2.68 3g6rA1 ARG 496 HD3 -2.53 0.01 -0.10 -0.04 3.22 0.56 3g6rA1 TYR 497 H 0.34 0.51 -0.21 -0.55 8.29 8.38 3g6rA1 TYR 497 HA 0.45 0.01 0.35 -0.75 4.56 4.62 3g6rA1 TYR 497 HB2 0.51 0.02 0.13 -0.04 3.06 3.68 3g6rA1 TYR 497 HB3 0.30 0.09 0.16 -0.04 2.98 3.49 3g6rA1 TYR 497 HD2 0.12 -0.01 -0.01 -0.04 7.15 7.20 3g6rA1 TYR 497 HE2 -0.51 0.01 -0.04 -0.04 6.85 6.26 3g6rA1 ARG 498 H 0.15 0.34 -0.32 -0.55 8.46 8.08 3g6rA1 ARG 498 HA -0.06 0.05 0.44 -0.75 4.34 4.01 3g6rA1 ARG 498 HB2 0.07 -0.00 0.10 -0.04 1.90 2.03 3g6rA1 ARG 498 HB3 0.05 0.03 0.18 -0.04 1.80 2.03 3g6rA1 ARG 498 HG2 -0.00 0.02 -0.33 -0.04 1.67 1.32 3g6rA1 ARG 498 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 3g6rA1 ARG 498 HD2 0.02 0.00 0.02 -0.04 3.22 3.23 3g6rA1 ARG 498 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 3g6rA1 LYS 499 H 0.01 0.53 -0.17 -0.55 8.42 8.23 3g6rA1 LYS 499 HA -0.03 0.03 0.46 -0.75 4.32 4.04 3g6rA1 LYS 499 HB2 -0.02 0.08 0.16 -0.04 1.87 2.05 3g6rA1 LYS 499 HB3 -0.02 0.03 0.12 -0.04 1.79 1.88 3g6rA1 LYS 499 HG2 -0.03 -0.02 0.08 -0.04 1.46 1.44 3g6rA1 LYS 499 HG3 -0.03 -0.03 0.11 -0.04 1.46 1.47 3g6rA1 LYS 499 HD2 -0.03 -0.08 0.08 -0.04 1.69 1.62 3g6rA1 LYS 499 HD3 -0.04 0.06 0.15 -0.04 1.68 1.81 3g6rA1 LYS 499 HE2 -0.03 0.15 0.21 -0.04 2.99 3.28 3g6rA1 LYS 499 HE3 -0.03 -0.08 0.08 -0.04 2.99 2.92 3g6rA1 CYS 500 H 0.01 0.37 -0.29 -0.55 8.50 8.04 3g6rA1 CYS 500 HA -0.09 -0.01 0.51 -0.75 4.58 4.24 3g6rA1 CYS 500 HB2 0.11 0.16 0.12 -0.04 2.97 3.32 3g6rA1 CYS 500 HB3 -0.32 -0.05 -0.03 -0.04 2.97 2.53 3g6rA1 LEU 501 H -0.20 0.50 -0.08 -0.55 8.37 8.05 3g6rA1 LEU 501 HA -0.12 0.11 0.42 -0.75 4.35 4.01 3g6rA1 LEU 501 HB2 -0.17 0.07 0.21 -0.04 1.64 1.71 3g6rA1 LEU 501 HB3 -0.10 -0.03 0.02 -0.04 1.64 1.49 3g6rA1 LEU 501 HG -0.83 0.17 0.10 -0.04 1.64 1.03 3g6rA1 LEU 501 HD13 -0.19 -0.02 0.00 -0.04 0.93 0.68 3g6rA1 LEU 501 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 3g6rA1 GLN 502 H -0.08 0.65 -0.05 -0.55 8.47 8.44 3g6rA1 GLN 502 HA -0.04 0.01 0.34 -0.75 4.36 3.92 3g6rA1 GLN 502 HB2 -0.03 -0.00 0.11 -0.04 2.15 2.19 3g6rA1 GLN 502 HB3 -0.04 0.03 0.12 -0.04 2.02 2.10 3g6rA1 GLN 502 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.30 3g6rA1 GLN 502 HG3 -0.02 0.02 -0.05 -0.04 2.39 2.30 3g6rA1 GLN 502 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.92 3g6rA1 GLN 502 HE22 -0.02 0.04 0.11 -0.04 7.69 7.78 3g6rA1 ALA 503 H -0.07 0.31 -0.47 -0.55 8.40 7.62 3g6rA1 ALA 503 HA -0.04 0.06 0.50 -0.75 4.34 4.10 3g6rA1 ALA 503 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.37 3g6rA1 GLY 504 H -0.08 0.47 -0.44 -0.55 8.43 7.83 3g6rA1 GLY 504 HA2 -0.04 0.01 0.24 -0.51 4.01 3.72 3g6rA1 GLY 504 HA3 -0.04 0.10 0.63 -0.51 4.01 4.19 3g6rA1 MET 505 H -0.18 0.26 -0.08 -0.55 8.47 7.93 3g6rA1 MET 505 HA -0.12 0.26 0.33 -0.75 4.52 4.23 3g6rA1 MET 505 HB2 -0.84 -0.00 -0.02 -0.04 2.15 1.25 3g6rA1 MET 505 HB3 -0.92 -0.10 -0.05 -0.04 2.03 0.93 3g6rA1 MET 505 HG2 -0.14 0.05 -0.11 -0.04 2.63 2.39 3g6rA1 MET 505 HG3 -0.20 0.06 -0.04 -0.04 2.56 2.34 3g6rA1 MET 505 HE3 -0.05 0.03 -0.13 -0.04 2.10 1.91 3g6rA1 ASN 506 H 0.04 0.62 0.36 -0.55 8.53 9.01 3g6rA1 ASN 506 HA 0.23 0.07 0.43 -0.75 4.76 4.74 3g6rA1 ASN 506 HB2 0.08 -0.12 0.11 -0.04 2.88 2.91 3g6rA1 ASN 506 HB3 0.06 0.28 -0.11 -0.04 2.79 2.97 3g6rA1 ASN 506 HD21 0.05 0.02 -0.29 -0.04 7.03 6.77 3g6rA1 ASN 506 HD22 0.06 -0.12 -0.18 -0.04 7.74 7.46 3g6rA1 LEU 507 H 0.11 0.24 0.13 -0.55 8.37 8.31 3g6rA1 LEU 507 HA 0.02 0.05 0.33 -0.75 4.35 3.99 3g6rA1 LEU 507 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 3g6rA1 LEU 507 HB3 0.03 0.03 -0.04 -0.04 1.64 1.62 3g6rA1 LEU 507 HG -0.09 -0.02 0.05 -0.04 1.64 1.54 3g6rA1 LEU 507 HD13 -0.59 0.00 -0.05 -0.04 0.93 0.25 3g6rA1 LEU 507 HD23 -0.10 0.03 -0.00 -0.04 0.89 0.77 3g6rA1 GLU 508 H 0.08 0.15 -0.21 -0.55 8.60 8.07 3g6rA1 GLU 508 HA 0.08 0.09 0.31 -0.75 4.29 4.02 3g6rA1 GLU 508 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 3g6rA1 GLU 508 HB3 0.05 0.06 0.02 -0.04 1.99 2.07 3g6rA1 GLU 508 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 3g6rA1 GLU 508 HG3 0.04 -0.06 0.08 -0.04 2.34 2.37 3g6rA1 ALA 509 H 0.14 0.38 -0.65 -0.55 8.40 7.72 3g6rA1 ALA 509 HA 0.05 0.09 0.00 -0.75 4.34 3.73 3g6rA1 ALA 509 HB3 0.07 0.02 -0.14 -0.04 1.41 1.32 3g6rA1 ARG 510 H 0.09 0.12 -0.16 -0.55 8.46 7.95 3g6rA1 ARG 510 HA 0.02 0.12 0.44 -0.75 4.34 4.16 3g6rA1 ARG 510 HB2 0.05 -0.04 0.13 -0.04 1.90 2.01 3g6rA1 ARG 510 HB3 0.04 0.03 0.01 -0.04 1.80 1.84 3g6rA1 ARG 510 HG2 0.01 0.03 0.06 -0.04 1.67 1.72 3g6rA1 ARG 510 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 3g6rA1 ARG 510 HD2 0.02 0.01 -0.09 -0.04 3.22 3.12 3g6rA1 ARG 510 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 3g6rA1 LYS 511 H 0.05 0.06 -0.12 -0.55 8.42 7.85 3g6rA1 LYS 511 HA 0.03 0.07 0.46 -0.75 4.32 4.12 3g6rA1 LYS 511 HB2 0.04 0.04 0.13 -0.04 1.87 2.03 3g6rA1 LYS 511 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 3g6rA1 LYS 511 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 3g6rA1 LYS 511 HG3 0.04 -0.09 0.05 -0.04 1.46 1.43 3g6rA1 LYS 511 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 3g6rA1 LYS 511 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 3g6rA1 LYS 511 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 3g6rA1 LYS 511 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 3g6rA1 THR 512 H 0.03 0.52 -0.09 -0.55 8.28 8.20 3g6rA1 THR 512 HA 0.02 0.01 0.23 -0.75 4.39 3.90 3g6rA1 THR 512 HB 0.03 0.03 -0.01 -0.04 4.32 4.33 3g6rA1 THR 512 HG23 0.02 0.00 -0.23 -0.04 1.22 0.97 3g6rA1 LYS 513 H 0.02 0.34 -0.41 -0.55 8.42 7.81 3g6rA1 LYS 513 HA 0.01 0.01 0.38 -0.75 4.32 3.96 3g6rA1 LYS 513 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 3g6rA1 LYS 513 HB3 0.01 0.05 0.09 -0.04 1.79 1.89 3g6rA1 LYS 513 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 3g6rA1 LYS 513 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 3g6rA1 LYS 513 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 3g6rA1 LYS 513 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3g6rA1 LYS 513 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 3g6rA1 LYS 513 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 3g6rA1 LYS 514 H 0.01 0.36 -0.25 -0.55 8.42 7.98 3g6rA1 LYS 514 HA 0.01 -0.01 0.59 -0.75 4.32 4.15 3g6rA1 LYS 515 H 0.01 0.64 -0.14 -0.55 8.42 8.37 3g6rA1 LYS 515 HA 0.01 -0.02 0.21 -0.75 4.32 3.77