============================================================================= 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 -18.572 -28.707 -49.446 -99.200 -91.000 HIS 15 0.900 -23.000 -15.694 -43.851 -99.200 -91.000 TYR 16 0.840 -21.230 -8.956 -42.897 -99.200 -91.000 PHE 27 1.000 -12.111 -11.972 -36.562 -99.200 -91.000 PHE 28 1.000 -15.556 -7.919 -42.757 -99.200 -91.000 HIS 37 0.900 -12.199 -5.304 -32.315 -99.200 -91.000 TYR 39 0.840 -8.400 -8.047 -34.045 -99.200 -91.000 TYR 62 0.840 -9.917 -6.716 -40.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6tA1 SER 437 HA -0.13 0.01 0.20 -0.75 4.49 3.82 3g6tA1 SER 437 HB2 -0.22 0.05 0.06 -0.04 3.95 3.80 3g6tA1 SER 437 HB3 -0.46 -0.17 0.13 -0.04 3.93 3.39 3g6tA1 HIS 438 H -0.44 0.10 0.08 -0.55 8.41 7.61 3g6tA1 HIS 438 HA -0.01 0.20 0.64 -0.75 4.63 4.71 3g6tA1 HIS 438 HB2 -0.00 -0.03 0.21 -0.04 3.26 3.39 3g6tA1 HIS 438 HB3 -0.01 0.08 0.02 -0.04 3.20 3.25 3g6tA1 HIS 438 HD2 -0.00 0.03 -0.07 -0.04 6.97 6.88 3g6tA1 HIS 438 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 3g6tA1 MET 439 H 0.02 0.29 0.04 -0.55 8.47 8.27 3g6tA1 MET 439 HA 0.08 0.08 1.20 -0.75 4.52 5.12 3g6tA1 MET 439 HB2 0.04 0.01 0.05 -0.04 2.15 2.22 3g6tA1 MET 439 HB3 0.05 0.09 0.03 -0.04 2.03 2.16 3g6tA1 MET 439 HG2 0.24 0.06 -0.41 -0.04 2.63 2.47 3g6tA1 MET 439 HG3 0.23 -0.06 -0.11 -0.04 2.56 2.58 3g6tA1 MET 439 HE3 0.01 -0.04 -0.05 -0.04 2.10 1.97 3g6tA1 CYS 440 H 0.04 0.71 0.04 -0.55 8.50 8.73 3g6tA1 CYS 440 HA 0.03 0.15 0.26 -0.75 4.58 4.27 3g6tA1 CYS 440 HB2 0.04 0.02 -0.10 -0.04 2.97 2.88 3g6tA1 CYS 440 HB3 0.02 -0.08 0.09 -0.04 2.97 2.95 3g6tA1 LEU 441 H 0.01 0.58 0.37 -0.55 8.37 8.77 3g6tA1 LEU 441 HA -0.01 0.16 0.37 -0.75 4.35 4.12 3g6tA1 LEU 441 HB2 -0.02 0.01 0.11 -0.04 1.64 1.71 3g6tA1 LEU 441 HB3 -0.02 0.04 0.15 -0.04 1.64 1.77 3g6tA1 LEU 441 HG -0.02 0.06 0.14 -0.04 1.64 1.78 3g6tA1 LEU 441 HD13 -0.03 -0.02 0.10 -0.04 0.93 0.94 3g6tA1 LEU 441 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 3g6tA1 VAL 442 H 0.00 -0.23 -0.31 -0.55 8.24 7.16 3g6tA1 VAL 442 HA -0.02 0.30 0.69 -0.75 4.13 4.35 3g6tA1 VAL 442 HB 0.01 -0.23 0.05 -0.04 2.12 1.90 3g6tA1 VAL 442 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 3g6tA1 VAL 442 HG23 0.01 0.04 -0.14 -0.04 0.95 0.82 3g6tA1 CYS 443 H -0.01 -0.19 -0.04 -0.55 8.50 7.72 3g6tA1 CYS 443 HA -0.03 0.62 0.85 -0.75 4.58 5.27 3g6tA1 CYS 443 HB2 -0.05 0.01 -0.22 -0.04 2.97 2.67 3g6tA1 CYS 443 HB3 -0.05 0.01 -0.23 -0.04 2.97 2.65 3g6tA1 SER 444 H -0.00 0.32 -0.01 -0.55 8.46 8.23 3g6tA1 SER 444 HA 0.01 0.22 0.37 -0.75 4.49 4.34 3g6tA1 SER 444 HB2 -0.00 0.15 0.18 -0.04 3.95 4.23 3g6tA1 SER 444 HB3 0.01 -0.04 0.16 -0.04 3.93 4.01 3g6tA1 ASP 445 H 0.00 -0.06 -0.53 -0.55 8.40 7.26 3g6tA1 ASP 445 HA 0.00 0.13 0.58 -0.75 4.63 4.59 3g6tA1 ASP 445 HB2 -0.00 -0.00 0.05 -0.04 2.71 2.71 3g6tA1 ASP 445 HB3 0.01 -0.11 -0.03 -0.04 2.70 2.53 3g6tA1 GLU 446 H 0.01 0.10 0.14 -0.55 8.60 8.30 3g6tA1 GLU 446 HA 0.04 0.29 0.75 -0.75 4.29 4.61 3g6tA1 GLU 446 HB2 -0.01 -0.04 0.17 -0.04 2.09 2.17 3g6tA1 GLU 446 HB3 0.01 -0.09 0.15 -0.04 1.99 2.02 3g6tA1 GLU 446 HG2 0.02 0.25 -0.02 -0.04 2.34 2.55 3g6tA1 GLU 446 HG3 -0.04 0.04 0.12 -0.04 2.34 2.42 3g6tA1 ALA 447 H 0.06 0.45 -0.02 -0.55 8.40 8.34 3g6tA1 ALA 447 HA 0.06 -0.14 -0.10 -0.75 4.34 3.41 3g6tA1 ALA 447 HB3 0.04 0.01 -0.49 -0.04 1.41 0.92 3g6tA1 SER 448 H 0.13 0.53 0.28 -0.55 8.46 8.85 3g6tA1 SER 448 HA 0.06 0.25 0.90 -0.75 4.49 4.95 3g6tA1 SER 448 HB2 0.10 0.03 0.12 -0.04 3.95 4.16 3g6tA1 SER 448 HB3 0.08 -0.07 0.03 -0.04 3.93 3.93 3g6tA1 GLY 449 H -0.01 0.21 0.19 -0.55 8.43 8.28 3g6tA1 GLY 449 HA2 -0.13 0.09 0.12 -0.51 4.01 3.58 3g6tA1 GLY 449 HA3 -0.28 0.13 0.61 -0.51 4.01 3.96 3g6tA1 CYS 450 H -0.29 0.23 0.04 -0.55 8.50 7.93 3g6tA1 CYS 450 HA -0.21 0.16 0.33 -0.75 4.58 4.11 3g6tA1 CYS 450 HB2 -0.11 0.03 -0.10 -0.04 2.97 2.75 3g6tA1 CYS 450 HB3 -0.14 0.00 0.10 -0.04 2.97 2.90 3g6tA1 HIS 451 H -0.16 0.73 0.23 -0.55 8.41 8.67 3g6tA1 HIS 451 HA -0.21 0.20 0.97 -0.75 4.63 4.84 3g6tA1 HIS 451 HB2 -0.02 -0.00 -0.03 -0.04 3.26 3.17 3g6tA1 HIS 451 HB3 -0.32 0.01 -0.00 -0.04 3.20 2.84 3g6tA1 HIS 451 HD2 0.01 -0.04 -0.17 -0.04 6.97 6.72 3g6tA1 HIS 451 HE1 -0.03 0.08 -0.20 -0.04 7.75 7.56 3g6tA1 TYR 452 H -0.40 0.19 0.13 -0.55 8.29 7.66 3g6tA1 TYR 452 HA 0.06 0.08 0.35 -0.75 4.56 4.29 3g6tA1 TYR 452 HB2 -0.09 0.09 -0.07 -0.04 3.06 2.95 3g6tA1 TYR 452 HB3 0.05 0.01 0.01 -0.04 2.98 3.01 3g6tA1 TYR 452 HD2 0.17 0.07 -0.02 -0.04 7.15 7.32 3g6tA1 TYR 452 HE2 0.13 0.08 0.02 -0.04 6.85 7.04 3g6tA1 GLY 453 H -0.02 0.02 -0.59 -0.55 8.43 7.29 3g6tA1 GLY 453 HA2 -0.02 0.02 0.12 -0.51 4.01 3.63 3g6tA1 GLY 453 HA3 0.00 0.19 0.36 -0.51 4.01 4.06 3g6tA1 VAL 454 H -0.03 0.46 -0.37 -0.55 8.24 7.76 3g6tA1 VAL 454 HA -0.04 0.25 1.01 -0.75 4.13 4.60 3g6tA1 VAL 454 HB -0.04 -0.05 -0.20 -0.04 2.12 1.79 3g6tA1 VAL 454 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 3g6tA1 VAL 454 HG23 -0.07 0.04 -0.51 -0.04 0.95 0.37 3g6tA1 LEU 455 H -0.04 0.23 0.14 -0.55 8.37 8.15 3g6tA1 LEU 455 HA -0.08 0.16 0.34 -0.75 4.35 4.01 3g6tA1 LEU 455 HB2 -0.04 0.05 0.18 -0.04 1.64 1.78 3g6tA1 LEU 455 HB3 -0.02 0.00 0.01 -0.04 1.64 1.60 3g6tA1 LEU 455 HG -0.04 0.09 -0.07 -0.04 1.64 1.58 3g6tA1 LEU 455 HD13 -0.01 0.03 -0.30 -0.04 0.93 0.60 3g6tA1 LEU 455 HD23 -0.07 0.02 -0.26 -0.04 0.89 0.54 3g6tA1 THR 456 H 0.03 0.63 0.48 -0.55 8.28 8.87 3g6tA1 THR 456 HA 0.06 -0.06 0.93 -0.75 4.39 4.56 3g6tA1 THR 456 HB 0.11 -0.22 0.10 -0.04 4.32 4.27 3g6tA1 THR 456 HG23 0.05 0.07 -0.37 -0.04 1.22 0.93 3g6tA1 CYS 457 H 0.07 0.00 0.14 -0.55 8.50 8.16 3g6tA1 CYS 457 HA 0.09 0.22 0.75 -0.75 4.58 4.89 3g6tA1 CYS 457 HB2 0.04 0.05 0.16 -0.04 2.97 3.17 3g6tA1 CYS 457 HB3 0.04 0.13 -0.16 -0.04 2.97 2.94 3g6tA1 GLY 458 H 0.03 0.28 0.15 -0.55 8.43 8.34 3g6tA1 GLY 458 HA2 -0.15 0.14 0.41 -0.51 4.01 3.89 3g6tA1 GLY 458 HA3 -0.03 0.15 0.26 -0.51 4.01 3.88 3g6tA1 SER 459 H 0.03 0.06 -0.17 -0.55 8.46 7.83 3g6tA1 SER 459 HA 0.06 0.18 0.47 -0.75 4.49 4.44 3g6tA1 SER 459 HB2 0.04 0.09 0.01 -0.04 3.95 4.04 3g6tA1 SER 459 HB3 0.02 0.06 0.06 -0.04 3.93 4.02 3g6tA1 CYS 460 H 0.06 -0.00 -0.23 -0.55 8.50 7.78 3g6tA1 CYS 460 HA 0.18 0.12 0.43 -0.75 4.58 4.56 3g6tA1 CYS 460 HB2 0.09 -0.02 0.04 -0.04 2.97 3.04 3g6tA1 CYS 460 HB3 0.13 0.11 -0.06 -0.04 2.97 3.11 3g6tA1 LYS 461 H 0.08 0.37 -0.27 -0.55 8.42 8.05 3g6tA1 LYS 461 HA 0.31 0.06 0.43 -0.75 4.32 4.37 3g6tA1 LYS 461 HB2 -0.26 0.01 -0.01 -0.04 1.87 1.58 3g6tA1 LYS 461 HB3 -0.12 0.08 0.13 -0.04 1.79 1.83 3g6tA1 LYS 461 HG2 0.09 0.03 -0.41 -0.04 1.46 1.13 3g6tA1 LYS 461 HG3 0.06 -0.05 -0.09 -0.04 1.46 1.34 3g6tA1 LYS 461 HD2 -1.06 -0.02 -0.09 -0.04 1.69 0.48 3g6tA1 LYS 461 HD3 -0.40 -0.01 -0.04 -0.04 1.68 1.18 3g6tA1 LYS 461 HE2 -0.12 -0.02 -0.06 -0.04 2.99 2.75 3g6tA1 LYS 461 HE3 -0.13 0.02 -0.05 -0.04 2.99 2.79 3g6tA1 VAL 462 H 0.12 0.42 -0.25 -0.55 8.24 7.99 3g6tA1 VAL 462 HA 0.15 0.07 0.36 -0.75 4.13 3.96 3g6tA1 VAL 462 HB 0.06 0.01 0.05 -0.04 2.12 2.20 3g6tA1 VAL 462 HG13 0.09 0.03 -0.00 -0.04 0.97 1.05 3g6tA1 VAL 462 HG23 0.06 -0.00 -0.00 -0.04 0.95 0.96 3g6tA1 PHE 463 H 0.27 0.52 -0.12 -0.55 8.34 8.46 3g6tA1 PHE 463 HA 0.04 0.04 0.49 -0.75 4.62 4.43 3g6tA1 PHE 463 HB2 0.04 0.01 0.06 -0.04 3.15 3.22 3g6tA1 PHE 463 HB3 0.10 -0.01 0.14 -0.04 3.06 3.24 3g6tA1 PHE 463 HD2 0.09 0.02 -0.15 -0.04 7.28 7.20 3g6tA1 PHE 463 HE2 -0.01 -0.00 -0.13 -0.04 7.38 7.20 3g6tA1 PHE 463 HZ -0.27 0.10 0.04 -0.04 7.32 7.14 3g6tA1 PHE 464 H 0.43 0.59 -0.26 -0.55 8.34 8.55 3g6tA1 PHE 464 HA 0.02 0.03 0.33 -0.75 4.62 4.24 3g6tA1 PHE 464 HB2 0.22 -0.02 0.05 -0.04 3.15 3.36 3g6tA1 PHE 464 HB3 0.12 0.09 0.10 -0.04 3.06 3.33 3g6tA1 PHE 464 HD2 -0.15 -0.01 -0.12 -0.04 7.28 6.95 3g6tA1 PHE 464 HE2 -0.14 -0.03 -0.21 -0.04 7.38 6.96 3g6tA1 PHE 464 HZ -0.01 0.05 -0.24 -0.04 7.32 7.07 3g6tA1 LYS 465 H 0.10 0.44 -0.13 -0.55 8.42 8.27 3g6tA1 LYS 465 HA -0.40 -0.01 0.31 -0.75 4.32 3.47 3g6tA1 LYS 465 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 3g6tA1 LYS 465 HB3 0.04 0.04 0.11 -0.04 1.79 1.94 3g6tA1 LYS 465 HG2 0.05 -0.03 -0.04 -0.04 1.46 1.40 3g6tA1 LYS 465 HG3 -0.05 0.03 -0.26 -0.04 1.46 1.13 3g6tA1 LYS 465 HD2 -0.20 -0.01 0.08 -0.04 1.69 1.51 3g6tA1 LYS 465 HD3 -0.12 -0.02 0.01 -0.04 1.68 1.51 3g6tA1 LYS 465 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 3g6tA1 LYS 465 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3g6tA1 ARG 466 H -0.11 0.55 -0.23 -0.55 8.46 8.11 3g6tA1 ARG 466 HA -0.07 -0.00 0.46 -0.75 4.34 3.97 3g6tA1 ARG 466 HB2 -0.14 0.12 0.18 -0.04 1.90 2.02 3g6tA1 ARG 466 HB3 -0.05 -0.04 -0.02 -0.04 1.80 1.65 3g6tA1 ARG 466 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 3g6tA1 ARG 466 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 3g6tA1 ARG 466 HD2 0.03 0.07 -0.11 -0.04 3.22 3.16 3g6tA1 ARG 466 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.15 3g6tA1 ALA 467 H -0.45 0.48 -0.22 -0.55 8.40 7.65 3g6tA1 ALA 467 HA -0.70 -0.01 0.44 -0.75 4.34 3.32 3g6tA1 ALA 467 HB3 -0.72 -0.02 0.06 -0.04 1.41 0.69 3g6tA1 VAL 468 H -0.48 0.42 -0.09 -0.55 8.24 7.54 3g6tA1 VAL 468 HA -0.22 0.10 0.47 -0.75 4.13 3.72 3g6tA1 VAL 468 HB -0.21 -0.07 0.05 -0.04 2.12 1.85 3g6tA1 VAL 468 HG13 -0.53 0.00 -0.04 -0.04 0.97 0.36 3g6tA1 VAL 468 HG23 -0.47 0.01 -0.09 -0.04 0.95 0.36 3g6tA1 GLU 469 H -0.19 0.41 -0.17 -0.55 8.60 8.09 3g6tA1 GLU 469 HA -0.09 0.03 0.68 -0.75 4.29 4.15 3g6tA1 GLU 469 HB2 -0.07 -0.10 0.09 -0.04 2.09 1.97 3g6tA1 GLU 469 HB3 -0.11 0.04 0.11 -0.04 1.99 1.99 3g6tA1 GLU 469 HG2 -0.07 0.17 0.12 -0.04 2.34 2.52 3g6tA1 GLU 469 HG3 -0.07 -0.05 -0.30 -0.04 2.34 1.88 3g6tA1 GLY 470 H -0.08 0.05 0.10 -0.55 8.43 7.95 3g6tA1 GLY 470 HA2 -0.09 -0.05 0.39 -0.51 4.01 3.75 3g6tA1 GLY 470 HA3 -0.13 -0.01 0.50 -0.51 4.01 3.86 3g6tA1 ARG 471 H -0.23 0.21 0.24 -0.55 8.46 8.13 3g6tA1 ARG 471 HA -0.15 -0.03 0.22 -0.75 4.34 3.63 3g6tA1 ARG 471 HB2 -0.10 0.30 0.12 -0.04 1.90 2.18 3g6tA1 ARG 471 HB3 -0.11 -0.16 0.21 -0.04 1.80 1.69 3g6tA1 ARG 471 HG2 -0.00 0.12 0.09 -0.04 1.67 1.84 3g6tA1 ARG 471 HG3 -0.15 0.04 0.03 -0.04 1.67 1.54 3g6tA1 ARG 471 HD2 -0.17 -0.10 0.14 -0.04 3.22 3.05 3g6tA1 ARG 471 HD3 -0.37 -0.04 0.03 -0.04 3.22 2.80 3g6tA1 GLN 472 H -0.13 0.05 0.09 -0.55 8.47 7.92 3g6tA1 GLN 472 HA -0.13 0.17 0.39 -0.75 4.36 4.04 3g6tA1 GLN 472 HB2 -0.08 0.08 0.10 -0.04 2.15 2.20 3g6tA1 GLN 472 HB3 -0.09 -0.02 0.11 -0.04 2.02 1.98 3g6tA1 GLN 472 HG2 -0.09 -0.08 0.01 -0.04 2.40 2.20 3g6tA1 GLN 472 HG3 -0.11 0.03 0.19 -0.04 2.39 2.46 3g6tA1 GLN 472 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 3g6tA1 GLN 472 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.62 3g6tA1 HIS 473 H -0.22 0.11 -0.06 -0.55 8.41 7.70 3g6tA1 HIS 473 HA -0.20 0.02 0.29 -0.75 4.63 3.98 3g6tA1 HIS 473 HB2 -0.61 0.29 -0.71 -0.04 3.26 2.20 3g6tA1 HIS 473 HB3 -1.04 -0.07 -0.05 -0.04 3.20 1.99 3g6tA1 HIS 473 HD2 -0.34 0.18 0.05 -0.04 6.97 6.81 3g6tA1 HIS 473 HE1 -0.08 -0.06 -0.05 -0.04 7.75 7.52 3g6tA1 ASN 474 H -0.09 -0.02 -0.14 -0.55 8.53 7.73 3g6tA1 ASN 474 HA -0.36 0.11 -0.23 -0.75 4.76 3.52 3g6tA1 ASN 474 HB2 -0.08 -0.12 -0.06 -0.04 2.88 2.58 3g6tA1 ASN 474 HB3 -0.04 -0.00 -0.10 -0.04 2.79 2.60 3g6tA1 ASN 474 HD21 -0.05 0.00 0.05 -0.04 7.03 7.00 3g6tA1 ASN 474 HD22 -0.04 -0.05 0.00 -0.04 7.74 7.61 3g6tA1 TYR 475 H -0.08 0.20 0.05 -0.55 8.29 7.92 3g6tA1 TYR 475 HA 0.03 0.14 0.42 -0.75 4.56 4.39 3g6tA1 TYR 475 HB2 0.02 0.03 0.01 -0.04 3.06 3.08 3g6tA1 TYR 475 HB3 0.05 -0.18 -0.15 -0.04 2.98 2.65 3g6tA1 TYR 475 HD2 -0.05 0.05 -0.16 -0.04 7.15 6.95 3g6tA1 TYR 475 HE2 -0.30 0.04 -0.05 -0.04 6.85 6.50 3g6tA1 LEU 476 H 0.14 0.29 0.23 -0.55 8.37 8.49 3g6tA1 LEU 476 HA 0.09 0.16 0.90 -0.75 4.35 4.74 3g6tA1 LEU 476 HB2 0.07 0.02 0.02 -0.04 1.64 1.71 3g6tA1 LEU 476 HB3 0.05 0.07 -0.15 -0.04 1.64 1.57 3g6tA1 LEU 476 HG 0.05 0.02 0.01 -0.04 1.64 1.68 3g6tA1 LEU 476 HD13 0.04 0.01 -0.27 -0.04 0.93 0.67 3g6tA1 LEU 476 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3g6tA1 CYS 477 H 0.06 0.20 0.11 -0.55 8.50 8.32 3g6tA1 CYS 477 HA 0.03 0.03 0.59 -0.75 4.58 4.47 3g6tA1 CYS 477 HB2 0.04 0.02 0.05 -0.04 2.97 3.04 3g6tA1 CYS 477 HB3 0.04 0.15 0.11 -0.04 2.97 3.22 3g6tA1 ALA 478 H 0.02 0.13 0.21 -0.55 8.40 8.21 3g6tA1 ALA 478 HA 0.02 0.25 0.85 -0.75 4.34 4.70 3g6tA1 ALA 478 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 3g6tA1 GLY 479 H 0.01 -0.17 -0.20 -0.55 8.43 7.53 3g6tA1 GLY 479 HA2 0.01 0.30 0.76 -0.51 4.01 4.56 3g6tA1 GLY 479 HA3 0.01 -0.11 0.34 -0.51 4.01 3.74 3g6tA1 ARG 480 H 0.01 0.06 0.01 -0.55 8.46 7.98 3g6tA1 ARG 480 HA 0.01 0.31 0.81 -0.75 4.34 4.71 3g6tA1 ARG 480 HB2 0.01 -0.03 0.04 -0.04 1.90 1.88 3g6tA1 ARG 480 HB3 0.01 0.08 0.13 -0.04 1.80 1.98 3g6tA1 ARG 480 HG2 0.01 0.12 -0.12 -0.04 1.67 1.63 3g6tA1 ARG 480 HG3 0.01 -0.11 -0.33 -0.04 1.67 1.19 3g6tA1 ARG 480 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 3g6tA1 ARG 480 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 3g6tA1 ASN 481 H 0.02 0.03 -0.24 -0.55 8.53 7.80 3g6tA1 ASN 481 HA 0.02 -0.10 0.30 -0.75 4.76 4.22 3g6tA1 ASN 481 HB2 0.02 0.25 -0.27 -0.04 2.88 2.83 3g6tA1 ASN 481 HB3 0.02 0.05 0.24 -0.04 2.79 3.06 3g6tA1 ASN 481 HD21 0.03 0.04 -0.06 -0.04 7.03 7.00 3g6tA1 ASN 481 HD22 0.02 0.06 -0.25 -0.04 7.74 7.53 3g6tA1 ASP 482 H 0.01 -0.16 -0.31 -0.55 8.40 7.39 3g6tA1 ASP 482 HA 0.00 0.23 0.55 -0.75 4.63 4.66 3g6tA1 ASP 482 HB2 -0.00 0.01 0.13 -0.04 2.71 2.81 3g6tA1 ASP 482 HB3 0.00 0.17 -0.09 -0.04 2.70 2.74 3g6tA1 CYS 483 H -0.00 -0.07 -0.00 -0.55 8.50 7.88 3g6tA1 CYS 483 HA -0.01 0.05 0.45 -0.75 4.58 4.32 3g6tA1 CYS 483 HB2 -0.02 -0.01 -0.08 -0.04 2.97 2.82 3g6tA1 CYS 483 HB3 -0.02 0.13 -0.04 -0.04 2.97 3.00 3g6tA1 ILE 484 H -0.01 0.08 0.12 -0.55 8.25 7.88 3g6tA1 ILE 484 HA -0.02 0.15 0.50 -0.75 4.18 4.07 3g6tA1 ILE 484 HB -0.02 -0.06 0.15 -0.04 1.89 1.92 3g6tA1 ILE 484 HG12 -0.01 0.08 -0.00 -0.04 1.49 1.52 3g6tA1 ILE 484 HG13 -0.01 0.00 0.04 -0.04 1.21 1.20 3g6tA1 ILE 484 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3g6tA1 ILE 484 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 3g6tA1 ILE 485 H -0.03 0.32 0.07 -0.55 8.25 8.05 3g6tA1 ILE 485 HA -0.06 0.08 0.75 -0.75 4.18 4.20 3g6tA1 ILE 485 HB -0.04 0.15 0.16 -0.04 1.89 2.11 3g6tA1 ILE 485 HG12 -0.04 0.14 -0.36 -0.04 1.49 1.18 3g6tA1 ILE 485 HG13 -0.06 0.01 -0.37 -0.04 1.21 0.74 3g6tA1 ILE 485 HG23 -0.10 -0.04 -0.15 -0.04 0.93 0.60 3g6tA1 ILE 485 HD13 -0.09 0.02 -0.16 -0.04 0.88 0.61 3g6tA1 ASP 486 H -0.04 0.07 -0.05 -0.55 8.40 7.83 3g6tA1 ASP 486 HA -0.03 0.57 0.78 -0.75 4.63 5.20 3g6tA1 ASP 486 HB2 -0.02 -0.02 0.18 -0.04 2.71 2.81 3g6tA1 ASP 486 HB3 -0.02 0.14 -0.18 -0.04 2.70 2.60 3g6tA1 LYS 487 H -0.02 0.26 0.14 -0.55 8.42 8.25 3g6tA1 LYS 487 HA -0.02 0.02 0.25 -0.75 4.32 3.81 3g6tA1 LYS 487 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 3g6tA1 LYS 487 HB3 -0.01 0.01 0.18 -0.04 1.79 1.92 3g6tA1 LYS 487 HG2 -0.01 0.06 -0.10 -0.04 1.46 1.37 3g6tA1 LYS 487 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 3g6tA1 LYS 487 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.68 3g6tA1 LYS 487 HD3 -0.01 0.06 0.02 -0.04 1.68 1.71 3g6tA1 LYS 487 HE2 -0.00 -0.08 0.05 -0.04 2.99 2.92 3g6tA1 LYS 487 HE3 -0.00 0.05 0.04 -0.04 2.99 3.03 3g6tA1 ILE 488 H -0.02 0.06 -0.10 -0.55 8.25 7.64 3g6tA1 ILE 488 HA -0.02 0.16 0.27 -0.75 4.18 3.84 3g6tA1 ILE 488 HB -0.01 0.07 0.07 -0.04 1.89 1.97 3g6tA1 ILE 488 HG12 -0.01 -0.16 0.06 -0.04 1.49 1.33 3g6tA1 ILE 488 HG13 -0.01 0.05 -0.06 -0.04 1.21 1.14 3g6tA1 ILE 488 HG23 -0.01 0.00 0.00 -0.04 0.93 0.89 3g6tA1 ILE 488 HD13 -0.01 0.02 0.00 -0.04 0.88 0.86 3g6tA1 ARG 489 H -0.03 -0.00 -0.37 -0.55 8.46 7.50 3g6tA1 ARG 489 HA -0.03 0.26 0.89 -0.75 4.34 4.70 3g6tA1 ARG 489 HB2 -0.03 -0.07 0.02 -0.04 1.90 1.77 3g6tA1 ARG 489 HB3 -0.03 0.06 0.13 -0.04 1.80 1.92 3g6tA1 ARG 489 HG2 -0.02 0.05 -0.04 -0.04 1.67 1.62 3g6tA1 ARG 489 HG3 -0.02 -0.09 -0.27 -0.04 1.67 1.26 3g6tA1 ARG 489 HD2 -0.02 0.04 0.02 -0.04 3.22 3.22 3g6tA1 ARG 489 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 3g6tA1 ARG 490 H -0.06 0.49 -0.02 -0.55 8.46 8.32 3g6tA1 ARG 490 HA -0.11 0.02 0.10 -0.75 4.34 3.59 3g6tA1 ARG 490 HB2 -0.19 -0.03 -0.07 -0.04 1.90 1.57 3g6tA1 ARG 490 HB3 -0.10 0.04 -0.05 -0.04 1.80 1.66 3g6tA1 ARG 490 HG2 -0.07 0.11 0.05 -0.04 1.67 1.72 3g6tA1 ARG 490 HG3 -0.11 0.01 -0.22 -0.04 1.67 1.31 3g6tA1 ARG 490 HD2 -0.08 -0.09 -0.15 -0.04 3.22 2.86 3g6tA1 ARG 490 HD3 -0.05 -0.04 -0.19 -0.04 3.22 2.90 3g6tA1 LYS 491 H -0.06 0.12 -0.40 -0.55 8.42 7.53 3g6tA1 LYS 491 HA -0.09 0.08 0.46 -0.75 4.32 4.02 3g6tA1 LYS 491 HB2 -0.03 0.04 -0.06 -0.04 1.87 1.78 3g6tA1 LYS 491 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 3g6tA1 LYS 491 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.37 3g6tA1 LYS 491 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.33 3g6tA1 LYS 491 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 3g6tA1 LYS 491 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3g6tA1 LYS 491 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3g6tA1 LYS 491 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 3g6tA1 ASN 492 H -0.05 0.52 -0.23 -0.55 8.53 8.22 3g6tA1 ASN 492 HA -0.02 0.09 0.37 -0.75 4.76 4.44 3g6tA1 ASN 492 HB2 -0.03 0.06 0.11 -0.04 2.88 2.97 3g6tA1 ASN 492 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.69 3g6tA1 ASN 492 HD21 -0.01 0.01 0.04 -0.04 7.03 7.02 3g6tA1 ASN 492 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 3g6tA1 CYS 493 H -0.08 0.24 -0.29 -0.55 8.50 7.83 3g6tA1 CYS 493 HA -0.05 0.32 1.05 -0.75 4.58 5.15 3g6tA1 CYS 493 HB2 -0.03 0.07 -0.13 -0.04 2.97 2.84 3g6tA1 CYS 493 HB3 -0.04 0.01 0.10 -0.04 2.97 3.00 3g6tA1 PRO 494 HA -0.29 0.09 0.39 -0.51 4.44 4.11 3g6tA1 PRO 494 HB2 -1.70 0.03 -0.07 -0.04 2.28 0.50 3g6tA1 PRO 494 HB3 -0.34 0.07 0.06 -0.04 2.02 1.76 3g6tA1 PRO 494 HG2 -0.17 0.06 0.05 -0.04 2.03 1.93 3g6tA1 PRO 494 HG3 -0.10 0.12 0.03 -0.04 2.03 2.04 3g6tA1 PRO 494 HD2 -0.07 0.11 0.14 -0.04 3.68 3.82 3g6tA1 PRO 494 HD3 -0.09 0.37 -0.34 -0.04 3.65 3.56 3g6tA1 ALA 495 H -0.08 0.14 -0.37 -0.55 8.40 7.55 3g6tA1 ALA 495 HA 0.19 0.15 0.22 -0.75 4.34 4.15 3g6tA1 ALA 495 HB3 0.11 -0.01 -0.28 -0.04 1.41 1.19 3g6tA1 CYS 496 H 0.01 0.07 -0.19 -0.55 8.50 7.83 3g6tA1 CYS 496 HA 0.04 0.11 0.45 -0.75 4.58 4.42 3g6tA1 CYS 496 HB2 -0.02 0.06 0.05 -0.04 2.97 3.02 3g6tA1 CYS 496 HB3 -0.01 0.16 -0.12 -0.04 2.97 2.96 3g6tA1 ARG 497 H -0.07 0.53 -0.19 -0.55 8.46 8.18 3g6tA1 ARG 497 HA -0.09 0.04 0.31 -0.75 4.34 3.84 3g6tA1 ARG 497 HB2 -0.31 0.08 0.04 -0.04 1.90 1.66 3g6tA1 ARG 497 HB3 -0.45 0.07 0.11 -0.04 1.80 1.48 3g6tA1 ARG 497 HG2 -0.64 -0.01 -0.24 -0.04 1.67 0.74 3g6tA1 ARG 497 HG3 -0.31 -0.07 -0.07 -0.04 1.67 1.18 3g6tA1 ARG 497 HD2 -0.59 0.15 -0.11 -0.04 3.22 2.63 3g6tA1 ARG 497 HD3 -2.12 0.04 -0.11 -0.04 3.22 0.99 3g6tA1 TYR 498 H 0.27 0.72 -0.13 -0.55 8.29 8.60 3g6tA1 TYR 498 HA 0.44 -0.02 0.41 -0.75 4.56 4.64 3g6tA1 TYR 498 HB2 0.38 0.02 0.08 -0.04 3.06 3.50 3g6tA1 TYR 498 HB3 0.23 0.08 0.11 -0.04 2.98 3.36 3g6tA1 TYR 498 HD2 0.19 -0.02 -0.05 -0.04 7.15 7.23 3g6tA1 TYR 498 HE2 -0.06 0.01 -0.06 -0.04 6.85 6.70 3g6tA1 ARG 499 H 0.16 0.47 -0.17 -0.55 8.46 8.37 3g6tA1 ARG 499 HA -0.07 0.03 0.48 -0.75 4.34 4.02 3g6tA1 ARG 499 HB2 0.07 -0.02 0.12 -0.04 1.90 2.03 3g6tA1 ARG 499 HB3 0.05 0.03 0.20 -0.04 1.80 2.04 3g6tA1 ARG 499 HG2 0.00 0.03 -0.29 -0.04 1.67 1.37 3g6tA1 ARG 499 HG3 0.00 -0.03 0.04 -0.04 1.67 1.65 3g6tA1 ARG 499 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 3g6tA1 ARG 499 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 3g6tA1 LYS 500 H 0.02 0.58 -0.24 -0.55 8.42 8.23 3g6tA1 LYS 500 HA -0.02 0.04 0.42 -0.75 4.32 4.01 3g6tA1 LYS 500 HB2 -0.01 0.07 0.19 -0.04 1.87 2.08 3g6tA1 LYS 500 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.79 3g6tA1 LYS 500 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.44 3g6tA1 LYS 500 HG3 -0.01 0.02 0.03 -0.04 1.46 1.45 3g6tA1 LYS 500 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.57 3g6tA1 LYS 500 HD3 -0.03 -0.04 0.05 -0.04 1.68 1.62 3g6tA1 LYS 500 HE2 -0.02 0.05 0.15 -0.04 2.99 3.13 3g6tA1 LYS 500 HE3 -0.02 -0.06 0.05 -0.04 2.99 2.92 3g6tA1 CYS 501 H 0.04 0.48 -0.11 -0.55 8.50 8.36 3g6tA1 CYS 501 HA -0.05 -0.03 0.47 -0.75 4.58 4.22 3g6tA1 CYS 501 HB2 0.14 0.21 0.19 -0.04 2.97 3.47 3g6tA1 CYS 501 HB3 -0.01 -0.04 -0.03 -0.04 2.97 2.85 3g6tA1 LEU 502 H -0.19 0.54 -0.06 -0.55 8.37 8.12 3g6tA1 LEU 502 HA -0.10 0.09 0.43 -0.75 4.35 4.02 3g6tA1 LEU 502 HB2 -0.15 0.10 0.16 -0.04 1.64 1.71 3g6tA1 LEU 502 HB3 -0.08 -0.03 -0.00 -0.04 1.64 1.49 3g6tA1 LEU 502 HG -0.67 0.13 0.09 -0.04 1.64 1.15 3g6tA1 LEU 502 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 3g6tA1 LEU 502 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 3g6tA1 GLN 503 H -0.06 0.59 -0.12 -0.55 8.47 8.32 3g6tA1 GLN 503 HA -0.03 0.01 0.37 -0.75 4.36 3.95 3g6tA1 GLN 503 HB2 -0.03 0.05 0.16 -0.04 2.15 2.29 3g6tA1 GLN 503 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 3g6tA1 GLN 503 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.33 3g6tA1 GLN 503 HG3 -0.03 0.14 0.09 -0.04 2.39 2.55 3g6tA1 GLN 503 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 3g6tA1 GLN 503 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 3g6tA1 ALA 504 H -0.06 0.36 -0.42 -0.55 8.40 7.74 3g6tA1 ALA 504 HA -0.04 0.05 0.44 -0.75 4.34 4.04 3g6tA1 ALA 504 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 3g6tA1 GLY 505 H -0.08 0.32 -0.46 -0.55 8.43 7.66 3g6tA1 GLY 505 HA2 -0.04 0.02 0.22 -0.51 4.01 3.69 3g6tA1 GLY 505 HA3 -0.05 0.11 0.65 -0.51 4.01 4.21 3g6tA1 MET 506 H -0.20 0.39 0.02 -0.55 8.47 8.13 3g6tA1 MET 506 HA -0.19 0.27 0.38 -0.75 4.52 4.23 3g6tA1 MET 506 HB2 -1.09 -0.08 -0.10 -0.04 2.15 0.84 3g6tA1 MET 506 HB3 -1.26 -0.09 -0.05 -0.04 2.03 0.60 3g6tA1 MET 506 HG2 -0.19 0.07 -0.11 -0.04 2.63 2.35 3g6tA1 MET 506 HG3 -0.24 0.15 0.00 -0.04 2.56 2.44 3g6tA1 MET 506 HE3 -0.00 0.03 -0.15 -0.04 2.10 1.94 3g6tA1 ASN 507 H 0.01 0.60 0.33 -0.55 8.53 8.92 3g6tA1 ASN 507 HA 0.26 0.07 0.44 -0.75 4.76 4.78 3g6tA1 ASN 507 HB2 0.10 -0.15 0.07 -0.04 2.88 2.85 3g6tA1 ASN 507 HB3 0.06 0.25 -0.12 -0.04 2.79 2.93 3g6tA1 ASN 507 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.91 3g6tA1 ASN 507 HD22 0.00 0.55 -0.04 -0.04 7.74 8.21 3g6tA1 LEU 508 H 0.19 0.23 0.12 -0.55 8.37 8.36 3g6tA1 LEU 508 HA 0.19 0.06 0.38 -0.75 4.35 4.22 3g6tA1 LEU 508 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 3g6tA1 LEU 508 HB3 0.07 0.03 0.01 -0.04 1.64 1.71 3g6tA1 LEU 508 HG 0.03 -0.03 0.04 -0.04 1.64 1.64 3g6tA1 LEU 508 HD13 -0.33 0.01 -0.03 -0.04 0.93 0.53 3g6tA1 LEU 508 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.78 3g6tA1 GLU 509 H 0.10 0.14 -0.18 -0.55 8.60 8.12 3g6tA1 GLU 509 HA 0.09 0.05 0.31 -0.75 4.29 3.98 3g6tA1 GLU 509 HB2 0.06 0.05 -0.01 -0.04 2.09 2.15 3g6tA1 GLU 509 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 3g6tA1 GLU 509 HG2 0.05 -0.04 -0.02 -0.04 2.34 2.29 3g6tA1 GLU 509 HG3 0.04 0.07 -0.02 -0.04 2.34 2.39 3g6tA1 ALA 510 H 0.15 0.41 -0.88 -0.55 8.40 7.54 3g6tA1 ALA 510 HA 0.05 0.11 0.16 -0.75 4.34 3.90 3g6tA1 ALA 510 HB3 0.08 0.02 -0.16 -0.04 1.41 1.30 3g6tA1 ARG 511 H 0.10 0.16 -0.30 -0.55 8.46 7.86 3g6tA1 ARG 511 HA 0.02 0.14 0.45 -0.75 4.34 4.20 3g6tA1 ARG 511 HB2 0.06 0.01 0.14 -0.04 1.90 2.07 3g6tA1 ARG 511 HB3 0.05 -0.00 0.06 -0.04 1.80 1.86 3g6tA1 ARG 511 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 3g6tA1 ARG 511 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.64 3g6tA1 ARG 511 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 3g6tA1 ARG 511 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 3g6tA1 LYS 512 H 0.05 0.07 -0.04 -0.55 8.42 7.95 3g6tA1 LYS 512 HA 0.02 0.06 0.38 -0.75 4.32 4.03 3g6tA1 LYS 512 HB2 0.04 0.03 0.04 -0.04 1.87 1.94 3g6tA1 LYS 512 HB3 0.03 0.02 0.15 -0.04 1.79 1.95 3g6tA1 LYS 512 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 3g6tA1 LYS 512 HG3 0.05 -0.08 0.07 -0.04 1.46 1.46 3g6tA1 LYS 512 HD2 0.04 -0.00 0.01 -0.04 1.69 1.69 3g6tA1 LYS 512 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 3g6tA1 LYS 512 HE2 0.03 0.00 0.00 -0.04 2.99 2.99 3g6tA1 LYS 512 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 3g6tA1 THR 513 H 0.03 0.21 -1.12 -0.55 8.28 6.85 3g6tA1 THR 513 HA 0.02 0.05 0.67 -0.75 4.39 4.37 3g6tA1 THR 513 HB 0.03 0.19 -0.00 -0.04 4.32 4.49 3g6tA1 THR 513 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 3g6tA1 LYS 514 H 0.02 0.22 -0.31 -0.55 8.42 7.79 3g6tA1 LYS 514 HA 0.01 0.03 0.18 -0.75 4.32 3.79