============================================================================= 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 -42.840 26.577 -30.684 -99.200 -91.000 HIS 15 0.900 -35.433 15.365 -31.625 -99.200 -91.000 TYR 16 0.840 -34.078 8.817 -30.895 -99.200 -91.000 PHE 27 1.000 -30.795 10.835 -19.885 -99.200 -91.000 PHE 28 1.000 -35.166 6.849 -25.446 -99.200 -91.000 HIS 36 0.900 -25.887 4.765 -19.634 -99.200 -91.000 TYR 38 0.840 -28.873 6.460 -16.441 -99.200 -91.000 TYR 61 0.840 -33.585 4.760 -19.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g9iA1 SER 437 HA 0.07 -0.10 0.20 -0.75 4.49 3.92 3g9iA1 HIS 438 H 0.19 0.12 -0.02 -0.55 8.41 8.16 3g9iA1 HIS 438 HA -0.00 0.23 0.82 -0.75 4.63 4.92 3g9iA1 HIS 438 HB2 0.00 -0.03 0.19 -0.04 3.26 3.38 3g9iA1 HIS 438 HB3 0.00 0.03 0.18 -0.04 3.20 3.37 3g9iA1 HIS 438 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.91 3g9iA1 HIS 438 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.64 3g9iA1 MET 439 H 0.03 0.29 -0.16 -0.55 8.47 8.08 3g9iA1 MET 439 HA 0.05 0.29 1.01 -0.75 4.52 5.12 3g9iA1 MET 439 HB2 0.04 0.01 -0.15 -0.04 2.15 2.01 3g9iA1 MET 439 HB3 0.03 -0.02 0.02 -0.04 2.03 2.02 3g9iA1 MET 439 HG2 0.01 0.03 -0.23 -0.04 2.63 2.40 3g9iA1 MET 439 HG3 0.02 0.00 -0.06 -0.04 2.56 2.48 3g9iA1 MET 439 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 3g9iA1 CYS 440 H 0.03 0.74 0.01 -0.55 8.50 8.73 3g9iA1 CYS 440 HA 0.03 0.10 0.22 -0.75 4.58 4.17 3g9iA1 CYS 440 HB2 0.04 0.05 -0.14 -0.04 2.97 2.87 3g9iA1 CYS 440 HB3 0.02 -0.13 0.09 -0.04 2.97 2.91 3g9iA1 LEU 441 H 0.02 0.71 0.38 -0.55 8.37 8.93 3g9iA1 LEU 441 HA 0.01 0.15 0.56 -0.75 4.35 4.30 3g9iA1 LEU 441 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 3g9iA1 LEU 441 HB3 0.00 0.04 0.13 -0.04 1.64 1.77 3g9iA1 LEU 441 HG -0.00 0.04 0.16 -0.04 1.64 1.81 3g9iA1 LEU 441 HD13 -0.01 -0.02 0.11 -0.04 0.93 0.97 3g9iA1 LEU 441 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 3g9iA1 VAL 442 H 0.02 -0.16 -0.20 -0.55 8.24 7.35 3g9iA1 VAL 442 HA 0.01 0.34 0.87 -0.75 4.13 4.60 3g9iA1 VAL 442 HB 0.02 -0.23 0.02 -0.04 2.12 1.89 3g9iA1 VAL 442 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 3g9iA1 VAL 442 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 3g9iA1 CYS 443 H 0.00 -0.17 -0.06 -0.55 8.50 7.73 3g9iA1 CYS 443 HA -0.02 0.59 0.87 -0.75 4.58 5.26 3g9iA1 CYS 443 HB2 -0.03 -0.05 -0.29 -0.04 2.97 2.56 3g9iA1 CYS 443 HB3 -0.04 0.04 -0.26 -0.04 2.97 2.67 3g9iA1 SER 444 H 0.01 0.37 -0.05 -0.55 8.46 8.25 3g9iA1 SER 444 HA 0.01 0.19 0.32 -0.75 4.49 4.26 3g9iA1 SER 444 HB2 -0.00 0.14 0.03 -0.04 3.95 4.08 3g9iA1 SER 444 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 3g9iA1 ASP 445 H 0.01 -0.16 -0.56 -0.55 8.40 7.14 3g9iA1 ASP 445 HA 0.01 0.15 0.59 -0.75 4.63 4.62 3g9iA1 ASP 445 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 3g9iA1 ASP 445 HB3 0.02 -0.10 -0.03 -0.04 2.70 2.54 3g9iA1 GLU 446 H 0.02 0.10 0.16 -0.55 8.60 8.33 3g9iA1 GLU 446 HA 0.05 0.41 0.75 -0.75 4.29 4.74 3g9iA1 GLU 446 HB2 0.02 -0.04 0.17 -0.04 2.09 2.20 3g9iA1 GLU 446 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 3g9iA1 GLU 446 HG2 0.09 0.13 0.16 -0.04 2.34 2.68 3g9iA1 GLU 446 HG3 0.02 -0.00 0.12 -0.04 2.34 2.43 3g9iA1 ALA 447 H 0.08 0.44 -0.23 -0.55 8.40 8.14 3g9iA1 ALA 447 HA 0.07 -0.09 0.16 -0.75 4.34 3.73 3g9iA1 ALA 447 HB3 0.04 0.01 -0.40 -0.04 1.41 1.03 3g9iA1 SER 448 H 0.14 0.33 0.35 -0.55 8.46 8.72 3g9iA1 SER 448 HA 0.07 0.23 0.77 -0.75 4.49 4.81 3g9iA1 SER 448 HB2 0.10 0.06 0.13 -0.04 3.95 4.20 3g9iA1 SER 448 HB3 0.09 -0.12 0.08 -0.04 3.93 3.94 3g9iA1 GLY 449 H 0.02 0.18 0.03 -0.55 8.43 8.11 3g9iA1 GLY 449 HA2 -0.12 0.08 0.18 -0.51 4.01 3.65 3g9iA1 GLY 449 HA3 -0.22 0.20 0.78 -0.51 4.01 4.26 3g9iA1 CYS 450 H -0.27 0.21 0.08 -0.55 8.50 7.97 3g9iA1 CYS 450 HA -0.17 0.18 0.52 -0.75 4.58 4.36 3g9iA1 CYS 450 HB2 -0.12 0.02 0.00 -0.04 2.97 2.82 3g9iA1 CYS 450 HB3 -0.14 -0.01 0.05 -0.04 2.97 2.83 3g9iA1 HIS 451 H -0.05 0.78 0.27 -0.55 8.41 8.85 3g9iA1 HIS 451 HA -0.23 0.18 1.04 -0.75 4.63 4.86 3g9iA1 HIS 451 HB2 -0.00 -0.00 0.08 -0.04 3.26 3.29 3g9iA1 HIS 451 HB3 -0.27 0.01 -0.02 -0.04 3.20 2.88 3g9iA1 HIS 451 HD2 -0.00 -0.02 -0.16 -0.04 6.97 6.74 3g9iA1 HIS 451 HE1 -0.03 0.06 -0.19 -0.04 7.75 7.53 3g9iA1 TYR 452 H -0.23 0.21 0.12 -0.55 8.29 7.84 3g9iA1 TYR 452 HA 0.07 0.04 0.38 -0.75 4.56 4.29 3g9iA1 TYR 452 HB2 -0.02 0.16 -0.13 -0.04 3.06 3.04 3g9iA1 TYR 452 HB3 0.11 -0.04 -0.07 -0.04 2.98 2.95 3g9iA1 TYR 452 HD2 0.16 0.07 -0.02 -0.04 7.15 7.32 3g9iA1 TYR 452 HE2 0.12 0.07 0.02 -0.04 6.85 7.02 3g9iA1 GLY 453 H 0.01 -0.00 -0.52 -0.55 8.43 7.37 3g9iA1 GLY 453 HA2 0.01 0.01 0.15 -0.51 4.01 3.66 3g9iA1 GLY 453 HA3 0.03 0.26 0.38 -0.51 4.01 4.17 3g9iA1 VAL 454 H 0.01 0.29 -0.45 -0.55 8.24 7.53 3g9iA1 VAL 454 HA -0.02 0.26 0.92 -0.75 4.13 4.54 3g9iA1 VAL 454 HB -0.02 -0.02 -0.15 -0.04 2.12 1.89 3g9iA1 VAL 454 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 3g9iA1 VAL 454 HG23 -0.03 0.05 -0.53 -0.04 0.95 0.40 3g9iA1 LEU 455 H -0.02 0.24 0.13 -0.55 8.37 8.18 3g9iA1 LEU 455 HA -0.05 0.17 0.54 -0.75 4.35 4.26 3g9iA1 LEU 455 HB2 -0.03 0.06 0.13 -0.04 1.64 1.76 3g9iA1 LEU 455 HB3 -0.01 -0.01 0.17 -0.04 1.64 1.74 3g9iA1 LEU 455 HG -0.06 0.03 -0.09 -0.04 1.64 1.48 3g9iA1 LEU 455 HD13 -0.03 0.08 -0.12 -0.04 0.93 0.81 3g9iA1 LEU 455 HD23 -0.02 0.04 -0.21 -0.04 0.89 0.65 3g9iA1 THR 456 H 0.08 0.64 0.44 -0.55 8.28 8.90 3g9iA1 THR 456 HA 0.06 -0.06 0.95 -0.75 4.39 4.59 3g9iA1 THR 456 HB 0.11 -0.16 0.07 -0.04 4.32 4.30 3g9iA1 THR 456 HG23 0.06 0.00 -0.33 -0.04 1.22 0.91 3g9iA1 CYS 457 H 0.06 0.01 0.13 -0.55 8.50 8.17 3g9iA1 CYS 457 HA 0.08 0.13 0.86 -0.75 4.58 4.89 3g9iA1 CYS 457 HB2 0.03 0.06 0.20 -0.04 2.97 3.23 3g9iA1 CYS 457 HB3 0.04 0.12 -0.08 -0.04 2.97 3.01 3g9iA1 GLY 458 H 0.03 0.28 0.18 -0.55 8.43 8.37 3g9iA1 GLY 458 HA2 -0.15 0.15 0.43 -0.51 4.01 3.93 3g9iA1 GLY 458 HA3 -0.02 0.15 0.32 -0.51 4.01 3.96 3g9iA1 SER 459 H 0.02 0.06 -0.11 -0.55 8.46 7.89 3g9iA1 SER 459 HA 0.04 0.16 0.33 -0.75 4.49 4.27 3g9iA1 SER 459 HB2 0.02 0.11 0.04 -0.04 3.95 4.08 3g9iA1 SER 459 HB3 0.02 0.03 0.08 -0.04 3.93 4.01 3g9iA1 CYS 460 H 0.04 -0.03 -0.30 -0.55 8.50 7.67 3g9iA1 CYS 460 HA 0.15 0.14 0.41 -0.75 4.58 4.53 3g9iA1 CYS 460 HB2 0.07 -0.13 0.07 -0.04 2.97 2.93 3g9iA1 CYS 460 HB3 0.11 0.13 -0.08 -0.04 2.97 3.09 3g9iA1 LYS 461 H 0.03 0.39 -0.27 -0.55 8.42 8.03 3g9iA1 LYS 461 HA 0.24 0.07 0.40 -0.75 4.32 4.26 3g9iA1 LYS 461 HB2 -0.47 0.00 0.01 -0.04 1.87 1.37 3g9iA1 LYS 461 HB3 -0.23 0.06 0.18 -0.04 1.79 1.76 3g9iA1 LYS 461 HG2 -0.01 0.03 -0.27 -0.04 1.46 1.17 3g9iA1 LYS 461 HG3 -0.04 -0.04 -0.11 -0.04 1.46 1.23 3g9iA1 LYS 461 HD2 -0.50 0.00 -0.07 -0.04 1.69 1.07 3g9iA1 LYS 461 HD3 -1.01 -0.03 -0.06 -0.04 1.68 0.53 3g9iA1 LYS 461 HE2 -0.09 0.02 -0.04 -0.04 2.99 2.84 3g9iA1 LYS 461 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.82 3g9iA1 VAL 462 H 0.08 0.46 -0.19 -0.55 8.24 8.04 3g9iA1 VAL 462 HA 0.13 0.06 0.33 -0.75 4.13 3.89 3g9iA1 VAL 462 HB 0.05 0.02 0.07 -0.04 2.12 2.22 3g9iA1 VAL 462 HG13 0.08 0.03 -0.03 -0.04 0.97 1.01 3g9iA1 VAL 462 HG23 0.05 -0.00 -0.01 -0.04 0.95 0.94 3g9iA1 PHE 463 H 0.26 0.43 -0.20 -0.55 8.34 8.27 3g9iA1 PHE 463 HA 0.04 0.04 0.46 -0.75 4.62 4.41 3g9iA1 PHE 463 HB2 0.03 0.02 0.08 -0.04 3.15 3.24 3g9iA1 PHE 463 HB3 0.08 0.01 0.14 -0.04 3.06 3.25 3g9iA1 PHE 463 HD2 0.07 0.03 -0.13 -0.04 7.28 7.21 3g9iA1 PHE 463 HE2 -0.02 0.00 -0.13 -0.04 7.38 7.19 3g9iA1 PHE 463 HZ -0.25 0.07 0.06 -0.04 7.32 7.15 3g9iA1 PHE 464 H 0.36 0.50 -0.33 -0.55 8.34 8.31 3g9iA1 PHE 464 HA -0.12 0.03 0.31 -0.75 4.62 4.09 3g9iA1 PHE 464 HB2 0.20 0.02 0.05 -0.04 3.15 3.39 3g9iA1 PHE 464 HB3 0.09 0.14 0.11 -0.04 3.06 3.36 3g9iA1 PHE 464 HD2 -0.05 -0.00 -0.11 -0.04 7.28 7.08 3g9iA1 PHE 464 HE2 0.01 -0.04 -0.19 -0.04 7.38 7.11 3g9iA1 PHE 464 HZ 0.03 0.11 -0.28 -0.04 7.32 7.14 3g9iA1 LYS 465 H 0.07 0.45 -0.05 -0.55 8.42 8.33 3g9iA1 LYS 465 HA -0.42 0.01 0.48 -0.75 4.32 3.64 3g9iA1 LYS 465 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 3g9iA1 LYS 465 HB3 0.01 0.07 0.15 -0.04 1.79 1.98 3g9iA1 LYS 465 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.38 3g9iA1 LYS 465 HG3 -0.10 -0.01 -0.28 -0.04 1.46 1.03 3g9iA1 LYS 465 HD2 -0.16 -0.03 0.06 -0.04 1.69 1.51 3g9iA1 LYS 465 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 3g9iA1 LYS 465 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 3g9iA1 LYS 465 HE3 0.06 0.00 0.01 -0.04 2.99 3.01 3g9iA1 ARG 466 H -0.13 0.59 -0.19 -0.55 8.46 8.17 3g9iA1 ARG 466 HA -0.16 -0.00 0.47 -0.75 4.34 3.89 3g9iA1 ARG 466 HB2 -0.12 0.12 0.17 -0.04 1.90 2.02 3g9iA1 ARG 466 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.70 3g9iA1 ARG 466 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 3g9iA1 ARG 466 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.63 3g9iA1 ARG 466 HD2 0.03 0.05 -0.14 -0.04 3.22 3.12 3g9iA1 ARG 466 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 3g9iA1 ALA 467 H -0.49 0.52 -0.20 -0.55 8.40 7.68 3g9iA1 ALA 467 HA -0.44 -0.03 0.29 -0.75 4.34 3.41 3g9iA1 ALA 467 HB3 -1.05 0.02 0.07 -0.04 1.41 0.41 3g9iA1 VAL 468 H -0.60 0.50 -0.12 -0.55 8.24 7.48 3g9iA1 VAL 468 HA -0.25 0.09 0.45 -0.75 4.13 3.66 3g9iA1 VAL 468 HB -0.49 0.03 0.17 -0.04 2.12 1.78 3g9iA1 VAL 468 HG13 -0.19 -0.02 -0.06 -0.04 0.97 0.66 3g9iA1 VAL 468 HG23 -0.74 0.03 0.03 -0.04 0.95 0.23 3g9iA1 GLU 469 H -0.33 0.55 -0.04 -0.55 8.60 8.23 3g9iA1 GLU 469 HA -0.18 0.07 0.40 -0.75 4.29 3.83 3g9iA1 GLU 469 HB2 -0.18 0.06 0.13 -0.04 2.09 2.05 3g9iA1 GLU 469 HB3 -0.13 -0.04 0.03 -0.04 1.99 1.81 3g9iA1 GLU 469 HG2 -0.15 -0.04 0.01 -0.04 2.34 2.11 3g9iA1 GLU 469 HG3 -0.20 0.15 0.13 -0.04 2.34 2.37 3g9iA1 GLY 470 H -0.40 0.62 -0.04 -0.55 8.43 8.05 3g9iA1 GLY 470 HA2 -0.22 0.06 0.60 -0.51 4.01 3.93 3g9iA1 GLY 470 HA3 -0.51 -0.03 0.33 -0.51 4.01 3.29 3g9iA1 GLN 471 H -0.39 0.05 -1.03 -0.55 8.47 6.56 3g9iA1 GLN 471 HA -0.26 0.12 0.34 -0.75 4.36 3.81 3g9iA1 GLN 471 HB2 -0.11 -0.10 0.17 -0.04 2.15 2.07 3g9iA1 GLN 471 HB3 -0.15 0.09 -0.02 -0.04 2.02 1.90 3g9iA1 GLN 471 HG2 -0.16 0.51 -0.09 -0.04 2.40 2.61 3g9iA1 GLN 471 HG3 -0.10 -0.12 -0.00 -0.04 2.39 2.13 3g9iA1 GLN 471 HE21 -0.08 -0.07 -0.04 -0.04 6.97 6.74 3g9iA1 GLN 471 HE22 -0.09 0.03 -0.08 -0.04 7.69 7.50 3g9iA1 HIS 472 H -1.03 0.01 -0.38 -0.55 8.41 6.47 3g9iA1 HIS 472 HA -0.20 0.11 0.22 -0.75 4.63 4.00 3g9iA1 HIS 472 HB2 -0.55 -0.06 -0.11 -0.04 3.26 2.50 3g9iA1 HIS 472 HB3 -0.22 0.01 0.04 -0.04 3.20 2.99 3g9iA1 HIS 472 HD2 -0.13 0.03 -0.02 -0.04 6.97 6.81 3g9iA1 HIS 472 HE1 -0.20 -0.08 -0.32 -0.04 7.75 7.10 3g9iA1 ASN 473 H -0.10 0.15 0.12 -0.55 8.53 8.16 3g9iA1 ASN 473 HA -0.05 0.15 0.93 -0.75 4.76 5.03 3g9iA1 ASN 473 HB2 -0.03 -0.01 0.14 -0.04 2.88 2.95 3g9iA1 ASN 473 HB3 0.00 -0.02 0.05 -0.04 2.79 2.78 3g9iA1 ASN 473 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 3g9iA1 ASN 473 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 3g9iA1 TYR 474 H 0.12 0.18 0.08 -0.55 8.29 8.12 3g9iA1 TYR 474 HA 0.05 0.14 0.52 -0.75 4.56 4.52 3g9iA1 TYR 474 HB2 0.17 0.03 -0.06 -0.04 3.06 3.15 3g9iA1 TYR 474 HB3 0.11 -0.16 -0.11 -0.04 2.98 2.78 3g9iA1 TYR 474 HD2 0.14 0.04 -0.15 -0.04 7.15 7.15 3g9iA1 TYR 474 HE2 -0.34 0.02 -0.08 -0.04 6.85 6.41 3g9iA1 LEU 475 H 0.17 0.22 0.16 -0.55 8.37 8.38 3g9iA1 LEU 475 HA 0.10 0.16 0.89 -0.75 4.35 4.74 3g9iA1 LEU 475 HB2 0.07 0.08 -0.10 -0.04 1.64 1.64 3g9iA1 LEU 475 HB3 0.07 -0.02 0.06 -0.04 1.64 1.70 3g9iA1 LEU 475 HG 0.04 0.14 -0.36 -0.04 1.64 1.43 3g9iA1 LEU 475 HD13 0.04 -0.06 0.06 -0.04 0.93 0.93 3g9iA1 LEU 475 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 3g9iA1 CYS 476 H 0.07 0.19 0.10 -0.55 8.50 8.31 3g9iA1 CYS 476 HA 0.04 0.01 0.57 -0.75 4.58 4.43 3g9iA1 CYS 476 HB2 0.05 0.04 0.07 -0.04 2.97 3.09 3g9iA1 CYS 476 HB3 0.03 0.15 0.05 -0.04 2.97 3.16 3g9iA1 ALA 477 H 0.02 0.09 0.20 -0.55 8.40 8.15 3g9iA1 ALA 477 HA 0.02 0.29 0.87 -0.75 4.34 4.77 3g9iA1 ALA 477 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 3g9iA1 GLY 478 H 0.01 -0.17 -0.13 -0.55 8.43 7.60 3g9iA1 GLY 478 HA2 0.01 0.30 0.80 -0.51 4.01 4.61 3g9iA1 GLY 478 HA3 0.01 -0.10 0.35 -0.51 4.01 3.76 3g9iA1 ARG 479 H 0.01 -0.09 0.10 -0.55 8.46 7.92 3g9iA1 ARG 479 HA 0.01 0.29 0.72 -0.75 4.34 4.61 3g9iA1 ARG 479 HB2 0.01 -0.06 -0.04 -0.04 1.90 1.76 3g9iA1 ARG 479 HB3 0.01 0.08 0.10 -0.04 1.80 1.95 3g9iA1 ARG 479 HG2 0.01 0.07 -0.06 -0.04 1.67 1.65 3g9iA1 ARG 479 HG3 0.01 0.01 -0.48 -0.04 1.67 1.16 3g9iA1 ARG 479 HD2 0.00 -0.05 -0.08 -0.04 3.22 3.06 3g9iA1 ARG 479 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 3g9iA1 ASN 480 H 0.02 -0.03 -0.00 -0.55 8.53 7.97 3g9iA1 ASN 480 HA 0.02 -0.09 0.30 -0.75 4.76 4.24 3g9iA1 ASN 480 HB2 0.02 0.21 -0.15 -0.04 2.88 2.92 3g9iA1 ASN 480 HB3 0.02 0.06 0.26 -0.04 2.79 3.08 3g9iA1 ASN 480 HD21 0.03 0.02 -0.02 -0.04 7.03 7.01 3g9iA1 ASN 480 HD22 0.02 0.07 -0.05 -0.04 7.74 7.74 3g9iA1 ASP 481 H 0.01 -0.18 -0.31 -0.55 8.40 7.37 3g9iA1 ASP 481 HA 0.01 0.26 0.71 -0.75 4.63 4.86 3g9iA1 ASP 481 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 3g9iA1 ASP 481 HB3 0.01 0.15 -0.24 -0.04 2.70 2.58 3g9iA1 CYS 482 H 0.01 -0.04 -0.03 -0.55 8.50 7.89 3g9iA1 CYS 482 HA -0.00 0.07 0.47 -0.75 4.58 4.36 3g9iA1 CYS 482 HB2 -0.01 -0.02 0.01 -0.04 2.97 2.91 3g9iA1 CYS 482 HB3 -0.01 0.14 0.05 -0.04 2.97 3.10 3g9iA1 ILE 483 H -0.01 0.08 0.14 -0.55 8.25 7.91 3g9iA1 ILE 483 HA -0.01 0.18 0.64 -0.75 4.18 4.23 3g9iA1 ILE 483 HB -0.01 -0.07 0.14 -0.04 1.89 1.90 3g9iA1 ILE 483 HG12 -0.01 0.07 0.01 -0.04 1.49 1.52 3g9iA1 ILE 483 HG13 -0.01 0.02 0.04 -0.04 1.21 1.22 3g9iA1 ILE 483 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 3g9iA1 ILE 483 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.85 3g9iA1 ILE 484 H -0.02 0.30 0.03 -0.55 8.25 8.02 3g9iA1 ILE 484 HA -0.04 0.07 0.67 -0.75 4.18 4.12 3g9iA1 ILE 484 HB -0.02 0.16 0.13 -0.04 1.89 2.12 3g9iA1 ILE 484 HG12 -0.02 0.12 -0.47 -0.04 1.49 1.08 3g9iA1 ILE 484 HG13 -0.02 0.06 -0.31 -0.04 1.21 0.89 3g9iA1 ILE 484 HG23 -0.07 -0.04 -0.18 -0.04 0.93 0.61 3g9iA1 ILE 484 HD13 -0.06 -0.00 -0.21 -0.04 0.88 0.57 3g9iA1 ASP 485 H -0.04 0.05 0.03 -0.55 8.40 7.90 3g9iA1 ASP 485 HA -0.02 0.53 0.81 -0.75 4.63 5.19 3g9iA1 ASP 485 HB2 -0.01 0.02 0.15 -0.04 2.71 2.82 3g9iA1 ASP 485 HB3 -0.01 0.13 -0.20 -0.04 2.70 2.58 3g9iA1 LYS 486 H -0.01 0.29 0.13 -0.55 8.42 8.27 3g9iA1 LYS 486 HA -0.02 -0.01 0.17 -0.75 4.32 3.71 3g9iA1 LYS 486 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 3g9iA1 LYS 486 HB3 -0.01 0.00 0.11 -0.04 1.79 1.85 3g9iA1 LYS 486 HG2 -0.01 0.04 -0.27 -0.04 1.46 1.19 3g9iA1 LYS 486 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 3g9iA1 LYS 486 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 3g9iA1 LYS 486 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.67 3g9iA1 LYS 486 HE2 -0.00 -0.07 0.05 -0.04 2.99 2.92 3g9iA1 LYS 486 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02 3g9iA1 ILE 487 H -0.02 0.02 -0.24 -0.55 8.25 7.46 3g9iA1 ILE 487 HA -0.02 0.27 1.04 -0.75 4.18 4.71 3g9iA1 ILE 487 HB -0.02 0.06 0.06 -0.04 1.89 1.96 3g9iA1 ILE 487 HG12 -0.02 -0.02 -0.29 -0.04 1.49 1.13 3g9iA1 ILE 487 HG13 -0.02 -0.00 -0.11 -0.04 1.21 1.03 3g9iA1 ILE 487 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.89 3g9iA1 ILE 487 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.81 3g9iA1 ARG 488 H -0.03 0.01 -0.06 -0.55 8.46 7.84 3g9iA1 ARG 488 HA -0.03 0.13 0.32 -0.75 4.34 4.01 3g9iA1 ARG 488 HB2 -0.03 -0.14 0.06 -0.04 1.90 1.75 3g9iA1 ARG 488 HB3 -0.03 0.14 0.16 -0.04 1.80 2.03 3g9iA1 ARG 488 HG2 -0.02 0.03 0.04 -0.04 1.67 1.68 3g9iA1 ARG 488 HG3 -0.02 -0.07 0.00 -0.04 1.67 1.54 3g9iA1 ARG 488 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 3g9iA1 ARG 488 HD3 -0.02 0.07 0.03 -0.04 3.22 3.26 3g9iA1 ARG 489 H -0.06 0.52 -0.45 -0.55 8.46 7.92 3g9iA1 ARG 489 HA -0.12 0.02 0.30 -0.75 4.34 3.79 3g9iA1 ARG 489 HB2 -0.19 -0.03 -0.07 -0.04 1.90 1.57 3g9iA1 ARG 489 HB3 -0.09 0.02 -0.11 -0.04 1.80 1.58 3g9iA1 ARG 489 HG2 -0.08 0.12 -0.15 -0.04 1.67 1.53 3g9iA1 ARG 489 HG3 -0.13 0.00 -0.31 -0.04 1.67 1.19 3g9iA1 ARG 489 HD2 -0.09 -0.12 -0.17 -0.04 3.22 2.81 3g9iA1 ARG 489 HD3 -0.05 -0.06 -0.20 -0.04 3.22 2.87 3g9iA1 LYS 490 H -0.07 0.33 -0.41 -0.55 8.42 7.71 3g9iA1 LYS 490 HA -0.11 0.05 0.33 -0.75 4.32 3.84 3g9iA1 LYS 490 HB2 -0.04 0.08 0.01 -0.04 1.87 1.87 3g9iA1 LYS 490 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.70 3g9iA1 LYS 490 HG2 -0.05 -0.05 -0.01 -0.04 1.46 1.31 3g9iA1 LYS 490 HG3 -0.04 0.08 0.06 -0.04 1.46 1.52 3g9iA1 LYS 490 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 3g9iA1 LYS 490 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 3g9iA1 LYS 490 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 3g9iA1 LYS 490 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 3g9iA1 ASN 491 H -0.07 0.41 -0.40 -0.55 8.53 7.92 3g9iA1 ASN 491 HA -0.04 0.12 0.48 -0.75 4.76 4.57 3g9iA1 ASN 491 HB2 -0.04 0.16 0.17 -0.04 2.88 3.13 3g9iA1 ASN 491 HB3 -0.03 -0.07 -0.00 -0.04 2.79 2.65 3g9iA1 ASN 491 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 3g9iA1 ASN 491 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 3g9iA1 CYS 492 H -0.08 0.26 -0.16 -0.55 8.50 7.96 3g9iA1 CYS 492 HA -0.05 0.32 1.06 -0.75 4.58 5.16 3g9iA1 CYS 492 HB2 -0.02 0.07 -0.08 -0.04 2.97 2.89 3g9iA1 CYS 492 HB3 -0.03 0.01 0.13 -0.04 2.97 3.03 3g9iA1 PRO 493 HA -0.20 0.09 0.39 -0.51 4.44 4.21 3g9iA1 PRO 493 HB2 -1.39 0.00 -0.04 -0.04 2.28 0.81 3g9iA1 PRO 493 HB3 -0.65 0.07 0.04 -0.04 2.02 1.44 3g9iA1 PRO 493 HG2 -0.20 0.07 0.03 -0.04 2.03 1.89 3g9iA1 PRO 493 HG3 -0.15 0.12 -0.01 -0.04 2.03 1.95 3g9iA1 PRO 493 HD2 -0.09 0.12 0.14 -0.04 3.68 3.80 3g9iA1 PRO 493 HD3 -0.11 0.31 -0.44 -0.04 3.65 3.37 3g9iA1 ALA 494 H -0.04 0.15 -0.33 -0.55 8.40 7.64 3g9iA1 ALA 494 HA 0.33 0.15 0.27 -0.75 4.34 4.34 3g9iA1 ALA 494 HB3 0.13 -0.01 -0.25 -0.04 1.41 1.25 3g9iA1 CYS 495 H 0.03 0.07 -0.21 -0.55 8.50 7.84 3g9iA1 CYS 495 HA 0.06 0.12 0.41 -0.75 4.58 4.42 3g9iA1 CYS 495 HB2 -0.00 0.04 0.06 -0.04 2.97 3.02 3g9iA1 CYS 495 HB3 0.01 0.17 -0.07 -0.04 2.97 3.04 3g9iA1 ARG 496 H -0.02 0.59 -0.12 -0.55 8.46 8.35 3g9iA1 ARG 496 HA -0.02 0.04 0.35 -0.75 4.34 3.96 3g9iA1 ARG 496 HB2 -0.25 0.07 0.04 -0.04 1.90 1.72 3g9iA1 ARG 496 HB3 -0.33 0.03 0.09 -0.04 1.80 1.55 3g9iA1 ARG 496 HG2 -0.30 -0.01 -0.27 -0.04 1.67 1.06 3g9iA1 ARG 496 HG3 -0.23 -0.07 -0.08 -0.04 1.67 1.25 3g9iA1 ARG 496 HD2 -0.68 0.23 -0.09 -0.04 3.22 2.64 3g9iA1 ARG 496 HD3 -2.59 0.02 -0.11 -0.04 3.22 0.50 3g9iA1 TYR 497 H 0.38 0.66 -0.17 -0.55 8.29 8.61 3g9iA1 TYR 497 HA 0.50 -0.03 0.36 -0.75 4.56 4.63 3g9iA1 TYR 497 HB2 0.48 0.07 0.11 -0.04 3.06 3.68 3g9iA1 TYR 497 HB3 0.30 0.07 0.13 -0.04 2.98 3.44 3g9iA1 TYR 497 HD2 0.35 -0.07 0.02 -0.04 7.15 7.41 3g9iA1 TYR 497 HE2 -0.00 0.05 -0.05 -0.04 6.85 6.81 3g9iA1 ARG 498 H 0.19 0.56 -0.12 -0.55 8.46 8.53 3g9iA1 ARG 498 HA -0.06 0.02 0.43 -0.75 4.34 3.98 3g9iA1 ARG 498 HB2 0.04 0.02 0.13 -0.04 1.90 2.04 3g9iA1 ARG 498 HB3 0.05 0.02 0.17 -0.04 1.80 2.00 3g9iA1 ARG 498 HG2 0.01 0.00 -0.26 -0.04 1.67 1.38 3g9iA1 ARG 498 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 3g9iA1 ARG 498 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 3g9iA1 ARG 498 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 3g9iA1 LYS 499 H 0.07 0.65 -0.09 -0.55 8.42 8.49 3g9iA1 LYS 499 HA 0.02 0.01 0.49 -0.75 4.32 4.08 3g9iA1 LYS 499 HB2 0.04 0.11 0.16 -0.04 1.87 2.14 3g9iA1 LYS 499 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 3g9iA1 LYS 499 HG2 0.01 -0.03 0.07 -0.04 1.46 1.48 3g9iA1 LYS 499 HG3 0.02 0.09 0.08 -0.04 1.46 1.62 3g9iA1 LYS 499 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 3g9iA1 LYS 499 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.62 3g9iA1 LYS 499 HE2 0.00 0.01 0.16 -0.04 2.99 3.12 3g9iA1 LYS 499 HE3 0.00 -0.05 0.07 -0.04 2.99 2.97 3g9iA1 CYS 500 H 0.17 0.48 -0.26 -0.55 8.50 8.33 3g9iA1 CYS 500 HA 0.01 -0.05 0.39 -0.75 4.58 4.18 3g9iA1 CYS 500 HB2 0.44 0.22 0.18 -0.04 2.97 3.76 3g9iA1 CYS 500 HB3 -0.13 -0.07 -0.04 -0.04 2.97 2.69 3g9iA1 LEU 501 H 0.07 0.53 -0.04 -0.55 8.37 8.39 3g9iA1 LEU 501 HA 0.04 0.11 0.39 -0.75 4.35 4.13 3g9iA1 LEU 501 HB2 -0.06 0.09 0.19 -0.04 1.64 1.82 3g9iA1 LEU 501 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.58 3g9iA1 LEU 501 HG 0.05 0.01 0.05 -0.04 1.64 1.71 3g9iA1 LEU 501 HD13 -0.50 -0.02 -0.04 -0.04 0.93 0.33 3g9iA1 LEU 501 HD23 0.16 0.02 0.01 -0.04 0.89 1.04 3g9iA1 GLN 502 H 0.00 0.60 -0.06 -0.55 8.47 8.47 3g9iA1 GLN 502 HA -0.00 0.05 0.47 -0.75 4.36 4.12 3g9iA1 GLN 502 HB2 0.00 0.02 0.13 -0.04 2.15 2.27 3g9iA1 GLN 502 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.99 3g9iA1 GLN 502 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 3g9iA1 GLN 502 HG3 -0.01 0.14 0.07 -0.04 2.39 2.55 3g9iA1 GLN 502 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3g9iA1 GLN 502 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 3g9iA1 ALA 503 H -0.01 0.54 -0.25 -0.55 8.40 8.14 3g9iA1 ALA 503 HA -0.01 0.03 0.49 -0.75 4.34 4.10 3g9iA1 ALA 503 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.42 3g9iA1 GLY 504 H -0.02 0.31 -0.65 -0.55 8.43 7.52 3g9iA1 GLY 504 HA2 -0.01 0.04 0.23 -0.51 4.01 3.76 3g9iA1 GLY 504 HA3 -0.01 0.10 0.70 -0.51 4.01 4.29 3g9iA1 MET 505 H -0.13 0.44 0.04 -0.55 8.47 8.28 3g9iA1 MET 505 HA -0.12 0.28 0.44 -0.75 4.52 4.36 3g9iA1 MET 505 HB2 -0.82 -0.04 -0.11 -0.04 2.15 1.15 3g9iA1 MET 505 HB3 -1.40 -0.11 -0.07 -0.04 2.03 0.41 3g9iA1 MET 505 HG2 -0.16 0.09 -0.07 -0.04 2.63 2.43 3g9iA1 MET 505 HG3 -0.19 0.08 -0.04 -0.04 2.56 2.37 3g9iA1 MET 505 HE3 0.01 0.02 -0.11 -0.04 2.10 1.98 3g9iA1 ASN 506 H 0.08 0.58 0.30 -0.55 8.53 8.94 3g9iA1 ASN 506 HA 0.25 0.06 0.61 -0.75 4.76 4.92 3g9iA1 ASN 506 HB2 0.08 0.18 -0.10 -0.04 2.88 3.00 3g9iA1 ASN 506 HB3 0.08 0.07 -0.03 -0.04 2.79 2.87 3g9iA1 ASN 506 HD21 0.06 0.06 -0.29 -0.04 7.03 6.82 3g9iA1 ASN 506 HD22 0.06 0.10 -0.34 -0.04 7.74 7.52 3g9iA1 LEU 507 H 0.16 0.23 0.09 -0.55 8.37 8.31 3g9iA1 LEU 507 HA 0.03 0.04 0.37 -0.75 4.35 4.03 3g9iA1 LEU 507 HB2 -0.05 0.04 0.15 -0.04 1.64 1.74 3g9iA1 LEU 507 HB3 -0.01 0.04 0.00 -0.04 1.64 1.63 3g9iA1 LEU 507 HG -0.20 -0.01 0.07 -0.04 1.64 1.47 3g9iA1 LEU 507 HD13 -0.84 -0.01 -0.05 -0.04 0.93 -0.01 3g9iA1 LEU 507 HD23 -0.26 0.02 0.03 -0.04 0.89 0.65 3g9iA1 GLU 508 H 0.09 0.14 -0.36 -0.55 8.60 7.92 3g9iA1 GLU 508 HA 0.10 0.14 0.91 -0.75 4.29 4.68 3g9iA1 GLU 508 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 3g9iA1 GLU 508 HB3 0.05 -0.02 0.12 -0.04 1.99 2.09 3g9iA1 GLU 508 HG2 0.04 0.03 -0.04 -0.04 2.34 2.33 3g9iA1 GLU 508 HG3 0.05 -0.08 -0.26 -0.04 2.34 2.00 3g9iA1 ALA 509 H 0.16 0.31 -0.37 -0.55 8.40 7.96 3g9iA1 ALA 509 HA 0.06 0.19 0.48 -0.75 4.34 4.31 3g9iA1 ALA 509 HB3 0.09 0.03 -0.11 -0.04 1.41 1.39 3g9iA1 ARG 510 H 0.08 0.06 -0.04 -0.55 8.46 8.01 3g9iA1 ARG 510 HA 0.02 0.17 0.34 -0.75 4.34 4.13 3g9iA1 ARG 510 HB2 0.04 -0.05 0.11 -0.04 1.90 1.96 3g9iA1 ARG 510 HB3 0.04 -0.01 0.03 -0.04 1.80 1.83 3g9iA1 ARG 510 HG2 0.01 0.05 -0.06 -0.04 1.67 1.63 3g9iA1 ARG 510 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 3g9iA1 ARG 510 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 3g9iA1 ARG 510 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 3g9iA1 LYS 511 H 0.05 0.02 -0.22 -0.55 8.42 7.71 3g9iA1 LYS 511 HA 0.02 0.07 0.27 -0.75 4.32 3.93 3g9iA1 LYS 511 HB2 0.03 0.09 -0.10 -0.04 1.87 1.86 3g9iA1 LYS 511 HB3 0.03 0.02 0.08 -0.04 1.79 1.87 3g9iA1 LYS 511 HG2 0.05 -0.03 0.05 -0.04 1.46 1.48 3g9iA1 LYS 511 HG3 0.06 -0.11 0.05 -0.04 1.46 1.42 3g9iA1 LYS 511 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 3g9iA1 LYS 511 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 3g9iA1 LYS 511 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3g9iA1 LYS 511 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 3g9iA1 THR 512 H 0.03 0.15 -0.97 -0.55 8.28 6.94 3g9iA1 THR 512 HA 0.02 -0.00 0.70 -0.75 4.39 4.35 3g9iA1 THR 512 HB 0.03 0.21 0.19 -0.04 4.32 4.71 3g9iA1 THR 512 HG23 0.02 -0.01 0.10 -0.04 1.22 1.28 3g9iA1 LYS 513 H 0.01 0.33 -0.71 -0.55 8.42 7.50 3g9iA1 LYS 513 HA 0.01 0.19 0.60 -0.75 4.32 4.37 3g9iA1 LYS 514 H 0.01 0.02 -0.11 -0.55 8.42 7.79 3g9iA1 LYS 514 HA 0.01 -0.05 0.41 -0.75 4.32 3.93 3g9iA1 LYS 515 H 0.00 0.03 0.16 -0.55 8.42 8.06 3g9iA1 LYS 515 HA 0.00 0.03 0.20 -0.75 4.32 3.80