============================================================================= 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. PHE 9 1.000 -18.781 22.328 -8.159 -99.200 -91.000 TYR 17 0.840 0.276 12.622 2.306 -99.200 -91.000 PHE 18 1.000 3.474 4.894 0.518 -99.200 -91.000 HIS 23 0.900 0.256 -1.388 -7.058 -99.200 -91.000 PHE 31 1.000 8.247 -8.367 3.861 -99.200 -91.000 PHE 45 1.000 4.394 -0.991 12.034 -99.200 -91.000 PHE 49 1.000 -3.844 -10.282 1.080 -99.200 -91.000 HIS 55 0.900 0.151 -15.626 4.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2do3A12 GLY 455 HA2 -0.01 -0.04 0.16 -0.51 4.01 3.61 2do3A12 GLY 455 HA3 -0.01 -0.01 0.18 -0.51 4.01 3.67 2do3A12 SER 456 H -0.01 0.14 0.09 -0.55 8.46 8.13 2do3A12 SER 456 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 2do3A12 SER 456 HB2 -0.01 -0.07 -0.19 -0.04 3.95 3.65 2do3A12 SER 456 HB3 -0.01 0.14 0.20 -0.04 3.93 4.23 2do3A12 SER 457 H -0.01 0.17 -0.14 -0.55 8.46 7.93 2do3A12 SER 457 HA -0.01 0.13 0.80 -0.75 4.49 4.66 2do3A12 SER 457 HB2 -0.01 0.12 -0.24 -0.04 3.95 3.78 2do3A12 SER 457 HB3 -0.01 0.05 -0.11 -0.04 3.93 3.82 2do3A12 GLY 458 H -0.01 0.09 0.10 -0.55 8.43 8.06 2do3A12 GLY 458 HA2 -0.02 0.03 0.37 -0.51 4.01 3.89 2do3A12 GLY 458 HA3 -0.01 0.00 0.29 -0.51 4.01 3.77 2do3A12 SER 459 H -0.02 0.13 0.15 -0.55 8.46 8.17 2do3A12 SER 459 HA -0.01 0.14 0.95 -0.75 4.49 4.81 2do3A12 SER 459 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 2do3A12 SER 459 HB3 -0.02 0.08 0.03 -0.04 3.93 3.98 2do3A12 SER 460 H -0.01 0.13 0.11 -0.55 8.46 8.13 2do3A12 SER 460 HA -0.02 -0.05 0.41 -0.75 4.49 4.08 2do3A12 SER 460 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 2do3A12 SER 460 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 2do3A12 GLY 461 H -0.03 0.01 0.17 -0.55 8.43 8.03 2do3A12 GLY 461 HA2 -0.05 -0.09 0.40 -0.51 4.01 3.77 2do3A12 GLY 461 HA3 -0.02 0.10 0.37 -0.51 4.01 3.95 2do3A12 GLU 462 H -0.13 -0.04 0.15 -0.55 8.60 8.03 2do3A12 GLU 462 HA -0.10 0.27 0.89 -0.75 4.29 4.60 2do3A12 GLU 462 HB2 -0.22 0.04 -0.08 -0.04 2.09 1.79 2do3A12 GLU 462 HB3 -0.57 -0.11 0.12 -0.04 1.99 1.39 2do3A12 GLU 462 HG2 -0.33 -0.04 -0.04 -0.04 2.34 1.89 2do3A12 GLU 462 HG3 -0.22 0.02 -0.27 -0.04 2.34 1.83 2do3A12 PHE 463 H -0.37 -0.06 0.16 -0.55 8.34 7.52 2do3A12 PHE 463 HA 0.00 0.12 0.42 -0.75 4.62 4.41 2do3A12 PHE 463 HB2 0.00 -0.07 0.05 -0.04 3.15 3.10 2do3A12 PHE 463 HB3 0.00 0.10 0.00 -0.04 3.06 3.12 2do3A12 PHE 463 HD2 0.00 0.03 0.03 -0.04 7.28 7.30 2do3A12 PHE 463 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2do3A12 PHE 463 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2do3A12 PRO 464 HA 0.06 0.10 0.45 -0.51 4.44 4.54 2do3A12 PRO 464 HB2 0.04 0.03 0.14 -0.04 2.28 2.45 2do3A12 PRO 464 HB3 0.05 0.03 0.14 -0.04 2.02 2.20 2do3A12 PRO 464 HG2 0.05 0.01 0.16 -0.04 2.03 2.21 2do3A12 PRO 464 HG3 0.06 0.03 0.12 -0.04 2.03 2.20 2do3A12 PRO 464 HD2 0.21 0.03 0.19 -0.04 3.68 4.07 2do3A12 PRO 464 HD3 0.16 0.17 0.22 -0.04 3.65 4.15 2do3A12 ALA 465 H 0.06 0.24 0.25 -0.55 8.40 8.40 2do3A12 ALA 465 HA 0.04 0.17 0.78 -0.75 4.34 4.58 2do3A12 ALA 465 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 2do3A12 GLN 466 H 0.03 0.19 0.16 -0.55 8.47 8.29 2do3A12 GLN 466 HA 0.03 0.16 0.87 -0.75 4.36 4.67 2do3A12 GLN 466 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 2do3A12 GLN 466 HB3 0.02 0.04 -0.13 -0.04 2.02 1.91 2do3A12 GLN 466 HG2 0.02 0.07 -0.24 -0.04 2.40 2.20 2do3A12 GLN 466 HG3 0.02 0.03 -0.04 -0.04 2.39 2.35 2do3A12 GLN 466 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 2do3A12 GLN 466 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 2do3A12 GLU 467 H 0.03 0.13 0.15 -0.55 8.60 8.36 2do3A12 GLU 467 HA 0.03 0.05 0.50 -0.75 4.29 4.11 2do3A12 GLU 467 HB2 0.04 0.04 0.16 -0.04 2.09 2.29 2do3A12 GLU 467 HB3 0.06 -0.08 0.04 -0.04 1.99 1.96 2do3A12 GLU 467 HG2 0.05 0.03 0.02 -0.04 2.34 2.40 2do3A12 GLU 467 HG3 0.05 -0.00 0.02 -0.04 2.34 2.36 2do3A12 LEU 468 H 0.02 0.11 0.12 -0.55 8.37 8.07 2do3A12 LEU 468 HA -0.01 0.34 0.89 -0.75 4.35 4.82 2do3A12 LEU 468 HB2 -0.00 -0.05 0.14 -0.04 1.64 1.69 2do3A12 LEU 468 HB3 -0.01 -0.01 0.20 -0.04 1.64 1.78 2do3A12 LEU 468 HG 0.01 0.11 -0.31 -0.04 1.64 1.40 2do3A12 LEU 468 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2do3A12 LEU 468 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 2do3A12 ARG 469 H -0.01 0.11 -0.16 -0.55 8.46 7.84 2do3A12 ARG 469 HA -0.16 0.23 0.88 -0.75 4.34 4.53 2do3A12 ARG 469 HB2 0.03 0.00 -0.05 -0.04 1.90 1.84 2do3A12 ARG 469 HB3 -0.51 -0.00 0.02 -0.04 1.80 1.27 2do3A12 ARG 469 HG2 0.02 -0.16 -0.19 -0.04 1.67 1.30 2do3A12 ARG 469 HG3 0.17 0.03 -0.04 -0.04 1.67 1.79 2do3A12 ARG 469 HD2 -0.05 -0.00 0.01 -0.04 3.22 3.13 2do3A12 ARG 469 HD3 -0.03 0.09 -0.09 -0.04 3.22 3.15 2do3A12 LYS 470 H -0.54 0.17 0.06 -0.55 8.42 7.56 2do3A12 LYS 470 HA -0.23 0.14 0.73 -0.75 4.32 4.21 2do3A12 LYS 470 HB2 -0.34 0.02 0.22 -0.04 1.87 1.72 2do3A12 LYS 470 HB3 -0.25 -0.01 0.09 -0.04 1.79 1.58 2do3A12 LYS 470 HG2 -0.11 -0.02 -0.04 -0.04 1.46 1.25 2do3A12 LYS 470 HG3 -0.16 0.00 -0.08 -0.04 1.46 1.18 2do3A12 LYS 470 HD2 -0.11 0.01 0.03 -0.04 1.69 1.58 2do3A12 LYS 470 HD3 -0.10 0.01 0.03 -0.04 1.68 1.58 2do3A12 LYS 470 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.87 2do3A12 LYS 470 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 2do3A12 TYR 471 H -0.15 0.39 -0.10 -0.55 8.29 7.88 2do3A12 TYR 471 HA -0.36 0.15 0.79 -0.75 4.56 4.39 2do3A12 TYR 471 HB2 -0.06 -0.00 -0.06 -0.04 3.06 2.90 2do3A12 TYR 471 HB3 -0.08 0.05 -0.13 -0.04 2.98 2.77 2do3A12 TYR 471 HD2 -0.11 0.02 -0.06 -0.04 7.15 6.96 2do3A12 TYR 471 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.71 2do3A12 PHE 472 H -0.55 0.18 -0.02 -0.55 8.34 7.39 2do3A12 PHE 472 HA 0.04 0.02 0.29 -0.75 4.62 4.22 2do3A12 PHE 472 HB2 0.05 -0.00 0.07 -0.04 3.15 3.22 2do3A12 PHE 472 HB3 0.03 0.01 -0.13 -0.04 3.06 2.93 2do3A12 PHE 472 HD2 0.03 -0.00 -0.12 -0.04 7.28 7.14 2do3A12 PHE 472 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 2do3A12 PHE 472 HZ 0.00 0.35 -0.39 -0.04 7.32 7.24 2do3A12 LYS 473 H 0.16 0.20 0.26 -0.55 8.42 8.49 2do3A12 LYS 473 HA 0.09 0.12 0.87 -0.75 4.32 4.64 2do3A12 LYS 473 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 2do3A12 LYS 473 HB3 0.06 0.01 0.05 -0.04 1.79 1.86 2do3A12 LYS 473 HG2 0.05 -0.02 -0.16 -0.04 1.46 1.30 2do3A12 LYS 473 HG3 0.11 0.14 -0.44 -0.04 1.46 1.23 2do3A12 LYS 473 HD2 0.08 0.02 -0.02 -0.04 1.69 1.74 2do3A12 LYS 473 HD3 0.05 0.00 -0.02 -0.04 1.68 1.66 2do3A12 LYS 473 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.86 2do3A12 LYS 473 HE3 0.13 -0.04 -0.11 -0.04 2.99 2.93 2do3A12 MET 474 H 0.06 0.09 0.05 -0.55 8.47 8.11 2do3A12 MET 474 HA 0.05 0.04 0.13 -0.75 4.52 3.99 2do3A12 MET 474 HB2 0.04 -0.08 0.01 -0.04 2.15 2.08 2do3A12 MET 474 HB3 0.03 0.01 0.00 -0.04 2.03 2.03 2do3A12 MET 474 HG2 0.02 0.03 0.06 -0.04 2.63 2.71 2do3A12 MET 474 HG3 0.03 -0.16 -0.19 -0.04 2.56 2.21 2do3A12 MET 474 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 2do3A12 GLY 475 H 0.05 0.68 0.31 -0.55 8.43 8.92 2do3A12 GLY 475 HA2 0.04 -0.02 0.44 -0.51 4.01 3.96 2do3A12 GLY 475 HA3 0.04 0.15 0.76 -0.51 4.01 4.44 2do3A12 ASP 476 H 0.07 0.50 -0.39 -0.55 8.40 8.03 2do3A12 ASP 476 HA 0.08 0.04 0.45 -0.75 4.63 4.45 2do3A12 ASP 476 HB2 0.10 0.15 0.14 -0.04 2.71 3.06 2do3A12 ASP 476 HB3 0.10 -0.07 -0.01 -0.04 2.70 2.68 2do3A12 HIS 477 H 0.15 0.09 0.21 -0.55 8.41 8.32 2do3A12 HIS 477 HA 0.02 0.14 0.89 -0.75 4.63 4.93 2do3A12 HIS 477 HB2 0.02 0.06 0.07 -0.04 3.26 3.38 2do3A12 HIS 477 HB3 0.02 -0.10 0.18 -0.04 3.20 3.26 2do3A12 HIS 477 HD2 0.00 0.09 -0.07 -0.04 6.97 6.95 2do3A12 HIS 477 HE1 0.00 0.01 -0.12 -0.04 7.75 7.60 2do3A12 VAL 478 H -0.17 0.56 0.36 -0.55 8.24 8.45 2do3A12 VAL 478 HA -0.29 0.24 0.97 -0.75 4.13 4.30 2do3A12 VAL 478 HB -0.47 -0.03 -0.08 -0.04 2.12 1.49 2do3A12 VAL 478 HG13 -0.17 -0.02 -0.37 -0.04 0.97 0.37 2do3A12 VAL 478 HG23 -0.17 0.05 -0.20 -0.04 0.95 0.59 2do3A12 LYS 479 H -0.25 0.57 0.36 -0.55 8.42 8.54 2do3A12 LYS 479 HA -0.13 0.11 1.08 -0.75 4.32 4.62 2do3A12 LYS 479 HB2 -0.08 -0.01 -0.01 -0.04 1.87 1.72 2do3A12 LYS 479 HB3 -0.11 0.05 0.01 -0.04 1.79 1.70 2do3A12 LYS 479 HG2 -0.03 -0.10 -0.45 -0.04 1.46 0.83 2do3A12 LYS 479 HG3 -0.03 0.23 0.01 -0.04 1.46 1.63 2do3A12 LYS 479 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 2do3A12 LYS 479 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.51 2do3A12 LYS 479 HE2 0.00 -0.02 -0.16 -0.04 2.99 2.76 2do3A12 LYS 479 HE3 0.01 0.03 -0.07 -0.04 2.99 2.93 2do3A12 VAL 480 H -0.05 0.77 0.27 -0.55 8.24 8.68 2do3A12 VAL 480 HA -0.06 0.27 0.99 -0.75 4.13 4.58 2do3A12 VAL 480 HB 0.02 -0.03 0.17 -0.04 2.12 2.25 2do3A12 VAL 480 HG13 0.06 -0.07 -0.18 -0.04 0.97 0.74 2do3A12 VAL 480 HG23 -0.06 -0.02 -0.22 -0.04 0.95 0.61 2do3A12 ILE 481 H -0.01 0.58 0.29 -0.55 8.25 8.56 2do3A12 ILE 481 HA 0.01 0.13 0.89 -0.75 4.18 4.45 2do3A12 ILE 481 HB 0.01 -0.01 0.06 -0.04 1.89 1.91 2do3A12 ILE 481 HG12 0.01 0.07 -0.14 -0.04 1.49 1.40 2do3A12 ILE 481 HG13 0.02 -0.02 -0.20 -0.04 1.21 0.96 2do3A12 ILE 481 HG23 0.00 0.02 -0.21 -0.04 0.93 0.70 2do3A12 ILE 481 HD13 0.03 0.02 -0.09 -0.04 0.88 0.79 2do3A12 ALA 482 H 0.02 0.25 0.23 -0.55 8.40 8.36 2do3A12 ALA 482 HA 0.01 0.21 0.71 -0.75 4.34 4.52 2do3A12 ALA 482 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2do3A12 GLY 483 H 0.01 0.20 0.17 -0.55 8.43 8.26 2do3A12 GLY 483 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 2do3A12 GLY 483 HA3 0.05 0.12 0.85 -0.51 4.01 4.51 2do3A12 ARG 484 H 0.00 0.17 0.17 -0.55 8.46 8.25 2do3A12 ARG 484 HA -0.21 0.20 0.68 -0.75 4.34 4.25 2do3A12 ARG 484 HB2 -0.20 -0.03 0.12 -0.04 1.90 1.75 2do3A12 ARG 484 HB3 -0.87 0.04 0.02 -0.04 1.80 0.95 2do3A12 ARG 484 HG2 -0.38 0.04 0.17 -0.04 1.67 1.45 2do3A12 ARG 484 HG3 -0.20 0.00 0.06 -0.04 1.67 1.49 2do3A12 ARG 484 HD2 -0.53 -0.00 0.01 -0.04 3.22 2.66 2do3A12 ARG 484 HD3 -0.26 0.02 0.03 -0.04 3.22 2.96 2do3A12 PHE 485 H 0.08 0.04 -0.34 -0.55 8.34 7.57 2do3A12 PHE 485 HA -0.03 0.28 0.74 -0.75 4.62 4.86 2do3A12 PHE 485 HB2 -0.04 -0.01 -0.02 -0.04 3.15 3.04 2do3A12 PHE 485 HB3 -0.04 -0.00 0.06 -0.04 3.06 3.04 2do3A12 PHE 485 HD2 -0.04 -0.02 -0.07 -0.04 7.28 7.10 2do3A12 PHE 485 HE2 -0.05 0.06 -0.03 -0.04 7.38 7.32 2do3A12 PHE 485 HZ -0.05 0.02 -0.01 -0.04 7.32 7.24 2do3A12 GLU 486 H -0.00 0.15 -0.52 -0.55 8.60 7.68 2do3A12 GLU 486 HA 0.03 -0.01 -0.06 -0.75 4.29 3.50 2do3A12 GLU 486 HB2 0.00 -0.11 -0.19 -0.04 2.09 1.75 2do3A12 GLU 486 HB3 -0.01 0.01 -0.08 -0.04 1.99 1.88 2do3A12 GLU 486 HG2 0.01 0.04 -0.20 -0.04 2.34 2.15 2do3A12 GLU 486 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 2do3A12 GLY 487 H 0.02 0.41 0.16 -0.55 8.43 8.47 2do3A12 GLY 487 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 2do3A12 GLY 487 HA3 0.01 0.06 0.56 -0.51 4.01 4.14 2do3A12 ASP 488 H 0.03 0.21 0.04 -0.55 8.40 8.13 2do3A12 ASP 488 HA 0.02 0.17 0.90 -0.75 4.63 4.97 2do3A12 ASP 488 HB2 0.06 0.10 0.07 -0.04 2.71 2.91 2do3A12 ASP 488 HB3 0.02 -0.14 0.14 -0.04 2.70 2.68 2do3A12 THR 489 H 0.00 0.19 0.26 -0.55 8.28 8.18 2do3A12 THR 489 HA -0.02 0.10 0.83 -0.75 4.39 4.54 2do3A12 THR 489 HB 0.27 0.06 0.13 -0.04 4.32 4.73 2do3A12 THR 489 HG23 0.06 0.01 -0.18 -0.04 1.22 1.06 2do3A12 GLY 490 H 0.05 0.65 0.36 -0.55 8.43 8.94 2do3A12 GLY 490 HA2 0.09 -0.01 0.47 -0.51 4.01 4.04 2do3A12 GLY 490 HA3 0.01 0.13 0.33 -0.51 4.01 3.98 2do3A12 LEU 491 H 0.13 0.45 0.26 -0.55 8.37 8.67 2do3A12 LEU 491 HA 0.13 0.16 0.96 -0.75 4.35 4.84 2do3A12 LEU 491 HB2 0.12 -0.01 0.10 -0.04 1.64 1.81 2do3A12 LEU 491 HB3 0.08 0.06 -0.05 -0.04 1.64 1.69 2do3A12 LEU 491 HG 0.11 -0.08 -0.10 -0.04 1.64 1.53 2do3A12 LEU 491 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 2do3A12 LEU 491 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 2do3A12 ILE 492 H 0.07 0.60 0.13 -0.55 8.25 8.49 2do3A12 ILE 492 HA 0.05 0.09 0.59 -0.75 4.18 4.14 2do3A12 ILE 492 HB 0.07 0.03 -0.16 -0.04 1.89 1.79 2do3A12 ILE 492 HG12 0.02 -0.04 -0.30 -0.04 1.49 1.12 2do3A12 ILE 492 HG13 0.04 0.19 -0.10 -0.04 1.21 1.31 2do3A12 ILE 492 HG23 0.08 -0.04 -0.54 -0.04 0.93 0.38 2do3A12 ILE 492 HD13 0.16 -0.01 -0.36 -0.04 0.88 0.63 2do3A12 VAL 493 H 0.06 0.45 0.41 -0.55 8.24 8.61 2do3A12 VAL 493 HA 0.03 0.17 0.94 -0.75 4.13 4.51 2do3A12 VAL 493 HB 0.03 0.02 0.03 -0.04 2.12 2.15 2do3A12 VAL 493 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 2do3A12 VAL 493 HG23 0.11 0.01 -0.02 -0.04 0.95 1.01 2do3A12 ARG 494 H 0.06 0.38 0.22 -0.55 8.46 8.57 2do3A12 ARG 494 HA 0.04 0.08 0.61 -0.75 4.34 4.32 2do3A12 ARG 494 HB2 0.04 0.05 -0.31 -0.04 1.90 1.64 2do3A12 ARG 494 HB3 0.06 -0.06 0.04 -0.04 1.80 1.80 2do3A12 ARG 494 HG2 0.03 0.05 -0.00 -0.04 1.67 1.71 2do3A12 ARG 494 HG3 0.03 0.06 0.09 -0.04 1.67 1.80 2do3A12 ARG 494 HD2 0.04 0.00 -0.05 -0.04 3.22 3.17 2do3A12 ARG 494 HD3 0.05 -0.05 -0.10 -0.04 3.22 3.08 2do3A12 VAL 495 H 0.04 0.19 0.16 -0.55 8.24 8.08 2do3A12 VAL 495 HA 0.07 0.02 1.07 -0.75 4.13 4.54 2do3A12 VAL 495 HB 0.04 -0.01 0.04 -0.04 2.12 2.16 2do3A12 VAL 495 HG13 0.09 0.05 -0.03 -0.04 0.97 1.03 2do3A12 VAL 495 HG23 0.09 -0.05 -0.19 -0.04 0.95 0.75 2do3A12 GLU 496 H 0.02 0.54 0.37 -0.55 8.60 8.99 2do3A12 GLU 496 HA -0.06 0.17 0.93 -0.75 4.29 4.57 2do3A12 GLU 496 HB2 -0.30 0.10 0.15 -0.04 2.09 2.00 2do3A12 GLU 496 HB3 -0.26 -0.13 0.11 -0.04 1.99 1.67 2do3A12 GLU 496 HG2 0.01 -0.04 -0.49 -0.04 2.34 1.78 2do3A12 GLU 496 HG3 -0.05 -0.01 -0.09 -0.04 2.34 2.15 2do3A12 GLU 497 H -0.10 0.17 0.14 -0.55 8.60 8.27 2do3A12 GLU 497 HA -0.06 0.09 0.32 -0.75 4.29 3.89 2do3A12 GLU 497 HB2 -0.07 0.01 0.14 -0.04 2.09 2.13 2do3A12 GLU 497 HB3 -0.09 -0.02 0.04 -0.04 1.99 1.88 2do3A12 GLU 497 HG2 -0.05 0.00 0.01 -0.04 2.34 2.26 2do3A12 GLU 497 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 2do3A12 ASN 498 H -0.30 -0.08 -0.46 -0.55 8.53 7.15 2do3A12 ASN 498 HA -0.11 0.15 0.63 -0.75 4.76 4.68 2do3A12 ASN 498 HB2 -1.19 -0.08 0.07 -0.04 2.88 1.64 2do3A12 ASN 498 HB3 -0.26 0.02 -0.01 -0.04 2.79 2.49 2do3A12 ASN 498 HD21 -0.44 -0.01 0.01 -0.04 7.03 6.55 2do3A12 ASN 498 HD22 -0.16 0.03 -0.01 -0.04 7.74 7.57 2do3A12 PHE 499 H -0.78 0.01 0.02 -0.55 8.34 7.04 2do3A12 PHE 499 HA 0.05 0.15 0.81 -0.75 4.62 4.88 2do3A12 PHE 499 HB2 0.03 0.13 -0.16 -0.04 3.15 3.11 2do3A12 PHE 499 HB3 0.03 -0.02 -0.23 -0.04 3.06 2.81 2do3A12 PHE 499 HD2 0.02 0.04 -0.31 -0.04 7.28 7.00 2do3A12 PHE 499 HE2 0.02 0.03 -0.10 -0.04 7.38 7.29 2do3A12 PHE 499 HZ 0.02 0.03 -0.06 -0.04 7.32 7.26 2do3A12 VAL 500 H 0.22 0.74 0.33 -0.55 8.24 8.99 2do3A12 VAL 500 HA 0.13 0.01 1.11 -0.75 4.13 4.62 2do3A12 VAL 500 HB 0.05 0.02 -0.02 -0.04 2.12 2.13 2do3A12 VAL 500 HG13 0.08 0.03 -0.20 -0.04 0.97 0.83 2do3A12 VAL 500 HG23 0.24 0.02 -0.16 -0.04 0.95 1.01 2do3A12 ILE 501 H 0.10 0.62 0.40 -0.55 8.25 8.81 2do3A12 ILE 501 HA 0.02 0.27 0.98 -0.75 4.18 4.70 2do3A12 ILE 501 HB 0.07 -0.04 0.22 -0.04 1.89 2.10 2do3A12 ILE 501 HG12 0.15 0.09 -0.05 -0.04 1.49 1.64 2do3A12 ILE 501 HG13 0.13 -0.02 -0.11 -0.04 1.21 1.17 2do3A12 ILE 501 HG23 0.04 0.02 -0.23 -0.04 0.93 0.72 2do3A12 ILE 501 HD13 0.25 -0.04 -0.41 -0.04 0.88 0.63 2do3A12 LEU 502 H -0.05 0.59 0.25 -0.55 8.37 8.62 2do3A12 LEU 502 HA 0.04 0.04 1.10 -0.75 4.35 4.78 2do3A12 LEU 502 HB2 -0.01 0.09 -0.47 -0.04 1.64 1.21 2do3A12 LEU 502 HB3 -0.06 -0.08 -0.32 -0.04 1.64 1.14 2do3A12 LEU 502 HG -0.11 -0.04 -0.34 -0.04 1.64 1.11 2do3A12 LEU 502 HD13 -0.11 -0.03 -0.37 -0.04 0.93 0.38 2do3A12 LEU 502 HD23 -0.15 0.05 -0.08 -0.04 0.89 0.67 2do3A12 PHE 503 H 0.17 0.57 0.29 -0.55 8.34 8.82 2do3A12 PHE 503 HA -0.02 0.10 0.65 -0.75 4.62 4.59 2do3A12 PHE 503 HB2 0.00 -0.03 0.04 -0.04 3.15 3.12 2do3A12 PHE 503 HB3 0.00 -0.06 0.08 -0.04 3.06 3.04 2do3A12 PHE 503 HD2 0.01 -0.10 -0.24 -0.04 7.28 6.91 2do3A12 PHE 503 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.24 2do3A12 PHE 503 HZ 0.01 0.08 -0.07 -0.04 7.32 7.30 2do3A12 SER 504 H -0.66 0.64 0.34 -0.55 8.46 8.24 2do3A12 SER 504 HA -0.14 0.25 0.86 -0.75 4.49 4.71 2do3A12 SER 504 HB2 -0.26 0.15 0.13 -0.04 3.95 3.93 2do3A12 SER 504 HB3 -0.30 -0.25 0.06 -0.04 3.93 3.39 2do3A12 ASP 505 H -0.07 0.24 0.29 -0.55 8.40 8.32 2do3A12 ASP 505 HA 0.01 0.23 0.78 -0.75 4.63 4.91 2do3A12 ASP 505 HB2 0.03 0.01 0.07 -0.04 2.71 2.79 2do3A12 ASP 505 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 2do3A12 LEU 506 H -0.09 -0.03 0.13 -0.55 8.37 7.83 2do3A12 LEU 506 HA -0.05 0.25 0.74 -0.75 4.35 4.54 2do3A12 LEU 506 HB2 -0.05 -0.09 0.18 -0.04 1.64 1.65 2do3A12 LEU 506 HB3 -0.04 0.08 0.02 -0.04 1.64 1.66 2do3A12 LEU 506 HG -0.02 -0.08 0.01 -0.04 1.64 1.51 2do3A12 LEU 506 HD13 -0.01 0.02 0.05 -0.04 0.93 0.94 2do3A12 LEU 506 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 2do3A12 THR 507 H -0.14 -0.01 0.03 -0.55 8.28 7.61 2do3A12 THR 507 HA -0.18 0.24 0.58 -0.75 4.39 4.28 2do3A12 THR 507 HB -0.09 0.06 0.10 -0.04 4.32 4.35 2do3A12 THR 507 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 2do3A12 MET 508 H -0.25 -0.04 -0.84 -0.55 8.47 6.79 2do3A12 MET 508 HA -0.42 0.23 0.23 -0.75 4.52 3.82 2do3A12 MET 508 HB2 -0.24 0.07 -0.24 -0.04 2.15 1.70 2do3A12 MET 508 HB3 0.05 -0.03 0.14 -0.04 2.03 2.16 2do3A12 MET 508 HG2 -0.02 0.06 -0.08 -0.04 2.63 2.55 2do3A12 MET 508 HG3 -0.09 0.08 -0.24 -0.04 2.56 2.27 2do3A12 MET 508 HE3 0.11 -0.01 0.02 -0.04 2.10 2.19 2do3A12 HIS 509 H -0.47 -0.13 -0.64 -0.55 8.41 6.63 2do3A12 HIS 509 HA -0.10 0.21 0.86 -0.75 4.63 4.84 2do3A12 HIS 509 HB2 -0.13 -0.09 -0.09 -0.04 3.26 2.90 2do3A12 HIS 509 HB3 -0.08 -0.05 0.05 -0.04 3.20 3.08 2do3A12 HIS 509 HD2 -0.02 -0.09 -0.01 -0.04 6.97 6.81 2do3A12 HIS 509 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.67 2do3A12 GLU 510 H 0.04 0.19 0.10 -0.55 8.60 8.39 2do3A12 GLU 510 HA -0.01 0.11 0.66 -0.75 4.29 4.29 2do3A12 GLU 510 HB2 0.05 0.00 0.12 -0.04 2.09 2.22 2do3A12 GLU 510 HB3 0.03 0.01 -0.13 -0.04 1.99 1.86 2do3A12 GLU 510 HG2 0.16 -0.00 -0.17 -0.04 2.34 2.28 2do3A12 GLU 510 HG3 0.31 -0.00 -0.13 -0.04 2.34 2.47 2do3A12 LEU 511 H -0.15 0.60 0.27 -0.55 8.37 8.54 2do3A12 LEU 511 HA -0.34 0.12 0.82 -0.75 4.35 4.20 2do3A12 LEU 511 HB2 -0.39 0.05 0.09 -0.04 1.64 1.35 2do3A12 LEU 511 HB3 -1.10 -0.01 -0.06 -0.04 1.64 0.43 2do3A12 LEU 511 HG -0.30 0.04 -0.05 -0.04 1.64 1.29 2do3A12 LEU 511 HD13 -0.39 -0.02 -0.05 -0.04 0.93 0.43 2do3A12 LEU 511 HD23 -0.30 -0.00 -0.22 -0.04 0.89 0.33 2do3A12 LYS 512 H -0.21 0.19 0.12 -0.55 8.42 7.97 2do3A12 LYS 512 HA -0.08 0.22 0.87 -0.75 4.32 4.57 2do3A12 LYS 512 HB2 -0.13 0.02 -0.07 -0.04 1.87 1.65 2do3A12 LYS 512 HB3 -0.19 -0.01 0.12 -0.04 1.79 1.68 2do3A12 LYS 512 HG2 -0.54 0.01 -0.41 -0.04 1.46 0.48 2do3A12 LYS 512 HG3 -0.42 -0.01 -0.18 -0.04 1.46 0.81 2do3A12 LYS 512 HD2 -2.31 -0.02 -0.12 -0.04 1.69 -0.80 2do3A12 LYS 512 HD3 -0.48 0.02 -0.06 -0.04 1.68 1.12 2do3A12 LYS 512 HE2 -0.28 -0.00 -0.02 -0.04 2.99 2.64 2do3A12 LYS 512 HE3 -0.61 -0.04 -0.15 -0.04 2.99 2.15 2do3A12 VAL 513 H -0.02 0.69 0.29 -0.55 8.24 8.65 2do3A12 VAL 513 HA 0.02 0.11 0.82 -0.75 4.13 4.32 2do3A12 VAL 513 HB -0.04 0.05 -0.09 -0.04 2.12 2.00 2do3A12 VAL 513 HG13 0.06 0.01 0.04 -0.04 0.97 1.04 2do3A12 VAL 513 HG23 -0.03 0.05 -0.45 -0.04 0.95 0.48 2do3A12 LEU 514 H 0.07 0.10 0.17 -0.55 8.37 8.16 2do3A12 LEU 514 HA 0.19 0.19 0.70 -0.75 4.35 4.67 2do3A12 LEU 514 HB2 0.09 -0.07 0.15 -0.04 1.64 1.77 2do3A12 LEU 514 HB3 0.11 0.06 0.15 -0.04 1.64 1.93 2do3A12 LEU 514 HG 0.11 -0.06 0.03 -0.04 1.64 1.68 2do3A12 LEU 514 HD13 0.08 0.01 0.03 -0.04 0.93 1.00 2do3A12 LEU 514 HD23 0.23 0.05 0.03 -0.04 0.89 1.16 2do3A12 PRO 515 HA 0.38 0.07 0.39 -0.51 4.44 4.77 2do3A12 PRO 515 HB2 0.20 0.06 0.08 -0.04 2.28 2.58 2do3A12 PRO 515 HB3 0.31 0.02 0.09 -0.04 2.02 2.40 2do3A12 PRO 515 HG2 0.11 0.04 0.02 -0.04 2.03 2.16 2do3A12 PRO 515 HG3 0.11 0.16 0.02 -0.04 2.03 2.28 2do3A12 PRO 515 HD2 0.14 0.13 0.31 -0.04 3.68 4.22 2do3A12 PRO 515 HD3 0.16 0.12 0.27 -0.04 3.65 4.17 2do3A12 ARG 516 H 0.12 -0.02 -0.73 -0.55 8.46 7.29 2do3A12 ARG 516 HA 0.11 0.25 0.74 -0.75 4.34 4.69 2do3A12 ARG 516 HB2 0.06 0.05 0.10 -0.04 1.90 2.06 2do3A12 ARG 516 HB3 0.08 0.03 0.03 -0.04 1.80 1.89 2do3A12 ARG 516 HG2 0.08 -0.13 -0.03 -0.04 1.67 1.55 2do3A12 ARG 516 HG3 0.06 0.02 -0.27 -0.04 1.67 1.44 2do3A12 ARG 516 HD2 0.06 0.04 0.00 -0.04 3.22 3.28 2do3A12 ARG 516 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 2do3A12 ASP 517 H 0.08 0.32 -0.17 -0.55 8.40 8.09 2do3A12 ASP 517 HA 0.04 0.23 0.86 -0.75 4.63 5.00 2do3A12 ASP 517 HB2 0.03 0.05 0.01 -0.04 2.71 2.77 2do3A12 ASP 517 HB3 0.03 -0.10 -0.04 -0.04 2.70 2.55 2do3A12 LEU 518 H 0.08 0.12 -0.30 -0.55 8.37 7.72 2do3A12 LEU 518 HA -0.17 0.38 1.04 -0.75 4.35 4.85 2do3A12 LEU 518 HB2 -0.69 -0.01 -0.04 -0.04 1.64 0.86 2do3A12 LEU 518 HB3 -1.02 -0.06 -0.04 -0.04 1.64 0.48 2do3A12 LEU 518 HG -0.12 0.10 -0.29 -0.04 1.64 1.29 2do3A12 LEU 518 HD13 -0.29 -0.01 -0.24 -0.04 0.93 0.35 2do3A12 LEU 518 HD23 -0.19 0.02 -0.29 -0.04 0.89 0.39 2do3A12 GLN 519 H -0.25 0.31 0.29 -0.55 8.47 8.27 2do3A12 GLN 519 HA 0.30 0.09 0.68 -0.75 4.36 4.68 2do3A12 GLN 519 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.05 2do3A12 GLN 519 HB3 0.06 0.06 0.03 -0.04 2.02 2.12 2do3A12 GLN 519 HG2 0.04 -0.10 -0.95 -0.04 2.40 1.35 2do3A12 GLN 519 HG3 0.03 -0.03 -0.17 -0.04 2.39 2.18 2do3A12 GLN 519 HE21 0.04 -0.04 -0.06 -0.04 6.97 6.87 2do3A12 GLN 519 HE22 0.05 -0.02 0.00 -0.04 7.69 7.68 2do3A12 LEU 520 H 0.26 0.14 0.11 -0.55 8.37 8.33 2do3A12 LEU 520 HA 0.07 0.21 0.63 -0.75 4.35 4.50 2do3A12 LEU 520 HB2 0.10 0.02 0.08 -0.04 1.64 1.80 2do3A12 LEU 520 HB3 0.07 -0.12 -0.04 -0.04 1.64 1.52 2do3A12 LEU 520 HG 0.39 -0.04 -0.16 -0.04 1.64 1.79 2do3A12 LEU 520 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 2do3A12 LEU 520 HD23 0.17 0.02 -0.09 -0.04 0.89 0.95 2do3A12 CYS 521 H 0.03 0.24 0.28 -0.55 8.50 8.51 2do3A12 CYS 521 HA 0.04 0.24 0.91 -0.75 4.58 5.02 2do3A12 CYS 521 HB2 0.05 0.04 -0.10 -0.04 2.97 2.92 2do3A12 CYS 521 HB3 0.28 0.01 0.04 -0.04 2.97 3.26 2do3A12 SER 522 H 0.07 0.01 0.13 -0.55 8.46 8.12 2do3A12 SER 522 HA 0.04 0.26 0.87 -0.75 4.49 4.91 2do3A12 SER 522 HB2 0.08 -0.09 0.15 -0.04 3.95 4.05 2do3A12 SER 522 HB3 0.05 0.07 0.25 -0.04 3.93 4.25 2do3A12 GLU 523 H 0.03 0.13 -0.39 -0.55 8.60 7.82 2do3A12 GLU 523 HA 0.01 0.08 0.13 -0.75 4.29 3.76 2do3A12 GLU 523 HB2 -0.03 0.06 -0.09 -0.04 2.09 1.99 2do3A12 GLU 523 HB3 0.00 -0.07 -0.06 -0.04 1.99 1.82 2do3A12 GLU 523 HG2 -0.00 0.05 -0.11 -0.04 2.34 2.24 2do3A12 GLU 523 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.22