============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 12 0.840 -2.337 -6.002 -2.278 -99.200 -91.000 PHE 27 1.000 -5.512 -0.798 -1.350 -99.200 -91.000 HIS 62 0.900 9.765 -0.900 -6.071 -99.200 -91.000 PHE 63 1.000 7.382 2.899 0.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhaA1 ASP 451 HA 0.01 -0.06 0.19 -0.75 4.63 4.02 1nhaA1 ASP 451 HB2 0.00 -0.03 -0.02 -0.04 2.71 2.62 1nhaA1 ASP 451 HB3 0.00 0.02 -0.06 -0.04 2.70 2.62 1nhaA1 VAL 452 H 0.01 0.17 0.12 -0.55 8.24 8.00 1nhaA1 VAL 452 HA 0.02 0.14 1.00 -0.75 4.13 4.53 1nhaA1 VAL 452 HB 0.02 0.20 0.21 -0.04 2.12 2.52 1nhaA1 VAL 452 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.93 1nhaA1 VAL 452 HG23 0.02 0.03 -0.09 -0.04 0.95 0.86 1nhaA1 GLN 453 H 0.01 0.20 0.19 -0.55 8.47 8.33 1nhaA1 GLN 453 HA -0.02 0.19 0.92 -0.75 4.36 4.69 1nhaA1 GLN 453 HB2 -0.01 -0.01 -0.03 -0.04 2.15 2.06 1nhaA1 GLN 453 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 1nhaA1 GLN 453 HG2 -0.01 0.04 -0.10 -0.04 2.40 2.29 1nhaA1 GLN 453 HG3 -0.00 -0.01 -0.48 -0.04 2.39 1.86 1nhaA1 GLN 453 HE21 -0.01 0.02 -0.09 -0.04 6.97 6.85 1nhaA1 GLN 453 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1nhaA1 VAL 454 H -0.07 0.17 0.15 -0.55 8.24 7.94 1nhaA1 VAL 454 HA -0.07 0.17 0.95 -0.75 4.13 4.42 1nhaA1 VAL 454 HB -0.22 -0.03 0.08 -0.04 2.12 1.91 1nhaA1 VAL 454 HG13 -0.60 -0.00 -0.08 -0.04 0.97 0.25 1nhaA1 VAL 454 HG23 -0.28 0.01 -0.09 -0.04 0.95 0.54 1nhaA1 THR 455 H -0.01 0.18 0.20 -0.55 8.28 8.11 1nhaA1 THR 455 HA -0.03 0.29 0.90 -0.75 4.39 4.79 1nhaA1 THR 455 HB 0.00 -0.00 0.14 -0.04 4.32 4.41 1nhaA1 THR 455 HG23 -0.00 0.05 -0.33 -0.04 1.22 0.89 1nhaA1 GLU 456 H -0.00 0.25 0.15 -0.55 8.60 8.46 1nhaA1 GLU 456 HA 0.02 0.10 0.38 -0.75 4.29 4.04 1nhaA1 GLU 456 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1nhaA1 GLU 456 HB3 0.01 0.09 0.01 -0.04 1.99 2.06 1nhaA1 GLU 456 HG2 -0.01 0.08 0.05 -0.04 2.34 2.43 1nhaA1 GLU 456 HG3 -0.01 -0.06 0.10 -0.04 2.34 2.33 1nhaA1 ASP 457 H 0.02 0.08 -0.19 -0.55 8.40 7.76 1nhaA1 ASP 457 HA 0.03 0.12 0.35 -0.75 4.63 4.37 1nhaA1 ASP 457 HB2 0.01 0.03 0.06 -0.04 2.71 2.77 1nhaA1 ASP 457 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66 1nhaA1 ALA 458 H 0.08 0.09 -0.40 -0.55 8.40 7.62 1nhaA1 ALA 458 HA 0.10 0.10 0.40 -0.75 4.34 4.18 1nhaA1 ALA 458 HB3 0.28 0.05 0.13 -0.04 1.41 1.84 1nhaA1 VAL 459 H 0.23 0.30 -0.06 -0.55 8.24 8.15 1nhaA1 VAL 459 HA 0.47 0.08 0.43 -0.75 4.13 4.36 1nhaA1 VAL 459 HB 0.12 0.06 0.06 -0.04 2.12 2.32 1nhaA1 VAL 459 HG13 0.12 0.00 -0.06 -0.04 0.97 0.99 1nhaA1 VAL 459 HG23 0.27 -0.01 -0.01 -0.04 0.95 1.16 1nhaA1 ARG 460 H 0.11 0.63 -0.13 -0.55 8.46 8.52 1nhaA1 ARG 460 HA 0.08 0.00 0.36 -0.75 4.34 4.03 1nhaA1 ARG 460 HB2 0.04 0.05 0.05 -0.04 1.90 2.00 1nhaA1 ARG 460 HB3 0.04 0.02 0.07 -0.04 1.80 1.88 1nhaA1 ARG 460 HG2 0.03 -0.01 -0.18 -0.04 1.67 1.46 1nhaA1 ARG 460 HG3 0.04 -0.02 -0.02 -0.04 1.67 1.63 1nhaA1 ARG 460 HD2 0.02 0.01 -0.09 -0.04 3.22 3.12 1nhaA1 ARG 460 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.09 1nhaA1 ARG 461 H 0.03 0.44 -0.42 -0.55 8.46 7.96 1nhaA1 ARG 461 HA -0.05 -0.00 0.38 -0.75 4.34 3.91 1nhaA1 ARG 461 HB2 -0.09 0.11 0.17 -0.04 1.90 2.05 1nhaA1 ARG 461 HB3 -0.34 0.15 0.14 -0.04 1.80 1.70 1nhaA1 ARG 461 HG2 -0.12 -0.04 0.06 -0.04 1.67 1.53 1nhaA1 ARG 461 HG3 -0.16 -0.04 0.01 -0.04 1.67 1.45 1nhaA1 ARG 461 HD2 -0.65 0.03 -0.12 -0.04 3.22 2.44 1nhaA1 ARG 461 HD3 -0.30 -0.01 -0.37 -0.04 3.22 2.49 1nhaA1 TYR 462 H 0.07 0.32 -0.27 -0.55 8.29 7.86 1nhaA1 TYR 462 HA -0.00 0.03 0.50 -0.75 4.56 4.34 1nhaA1 TYR 462 HB2 0.01 0.12 0.16 -0.04 3.06 3.31 1nhaA1 TYR 462 HB3 -0.01 -0.02 0.04 -0.04 2.98 2.95 1nhaA1 TYR 462 HD2 -0.02 0.01 0.11 -0.04 7.15 7.21 1nhaA1 TYR 462 HE2 -0.09 -0.06 -0.07 -0.04 6.85 6.59 1nhaA1 LEU 463 H 0.15 0.35 -0.11 -0.55 8.37 8.22 1nhaA1 LEU 463 HA 0.11 0.22 0.47 -0.75 4.35 4.40 1nhaA1 LEU 463 HB2 0.08 0.10 0.14 -0.04 1.64 1.93 1nhaA1 LEU 463 HB3 0.10 -0.29 0.02 -0.04 1.64 1.43 1nhaA1 LEU 463 HG 0.13 0.15 0.02 -0.04 1.64 1.90 1nhaA1 LEU 463 HD13 0.08 -0.04 -0.15 -0.04 0.93 0.78 1nhaA1 LEU 463 HD23 0.17 -0.04 -0.13 -0.04 0.89 0.84 1nhaA1 THR 464 H 0.04 0.52 -0.19 -0.55 8.28 8.10 1nhaA1 THR 464 HA 0.03 0.11 0.43 -0.75 4.39 4.20 1nhaA1 THR 464 HB 0.00 -0.08 0.04 -0.04 4.32 4.25 1nhaA1 THR 464 HG23 0.02 -0.06 -0.04 -0.04 1.22 1.10 1nhaA1 ARG 465 H 0.02 0.21 -0.44 -0.55 8.46 7.70 1nhaA1 ARG 465 HA 0.00 0.01 0.58 -0.75 4.34 4.19 1nhaA1 ARG 465 HB2 0.02 0.09 0.25 -0.04 1.90 2.22 1nhaA1 ARG 465 HB3 0.01 -0.08 0.03 -0.04 1.80 1.71 1nhaA1 ARG 465 HG2 -0.04 0.16 0.08 -0.04 1.67 1.83 1nhaA1 ARG 465 HG3 -0.06 -0.08 0.03 -0.04 1.67 1.52 1nhaA1 ARG 465 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 1nhaA1 ARG 465 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 1nhaA1 LYS 466 H 0.06 0.71 0.18 -0.55 8.42 8.81 1nhaA1 LYS 466 HA 0.01 0.14 0.70 -0.75 4.32 4.41 1nhaA1 LYS 466 HB2 0.00 0.02 0.01 -0.04 1.87 1.86 1nhaA1 LYS 466 HB3 0.01 0.01 -0.09 -0.04 1.79 1.67 1nhaA1 LYS 466 HG2 0.06 -0.03 0.01 -0.04 1.46 1.46 1nhaA1 LYS 466 HG3 0.05 -0.01 -0.14 -0.04 1.46 1.32 1nhaA1 LYS 466 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1nhaA1 LYS 466 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.60 1nhaA1 LYS 466 HE2 0.03 0.01 -0.09 -0.04 2.99 2.90 1nhaA1 LYS 466 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1nhaA1 PRO 467 HA 0.09 0.30 0.55 -0.51 4.44 4.87 1nhaA1 PRO 467 HB2 -0.01 -0.09 -0.17 -0.04 2.28 1.97 1nhaA1 PRO 467 HB3 0.02 0.02 -0.12 -0.04 2.02 1.90 1nhaA1 PRO 467 HG2 -0.16 -0.03 0.07 -0.04 2.03 1.86 1nhaA1 PRO 467 HG3 -0.07 0.01 -0.00 -0.04 2.03 1.93 1nhaA1 PRO 467 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 1nhaA1 PRO 467 HD3 -0.01 0.18 0.12 -0.04 3.65 3.90 1nhaA1 MET 468 H 0.18 0.56 0.39 -0.55 8.47 9.06 1nhaA1 MET 468 HA 0.25 0.15 0.90 -0.75 4.52 5.07 1nhaA1 MET 468 HB2 0.11 0.02 0.02 -0.04 2.15 2.26 1nhaA1 MET 468 HB3 0.08 -0.10 0.03 -0.04 2.03 1.99 1nhaA1 MET 468 HG2 0.06 0.02 -0.18 -0.04 2.63 2.50 1nhaA1 MET 468 HG3 0.09 0.28 -0.42 -0.04 2.56 2.47 1nhaA1 MET 468 HE3 -0.09 -0.02 -0.12 -0.04 2.10 1.84 1nhaA1 THR 469 H 0.17 0.12 0.19 -0.55 8.28 8.21 1nhaA1 THR 469 HA 0.29 0.22 0.82 -0.75 4.39 4.96 1nhaA1 THR 469 HB -0.02 0.00 0.24 -0.04 4.32 4.50 1nhaA1 THR 469 HG23 -0.46 0.05 0.08 -0.04 1.22 0.84 1nhaA1 THR 470 H 0.34 0.25 0.18 -0.55 8.28 8.50 1nhaA1 THR 470 HA -0.03 0.14 0.39 -0.75 4.39 4.14 1nhaA1 THR 470 HB -0.00 0.05 0.01 -0.04 4.32 4.34 1nhaA1 THR 470 HG23 -0.07 0.04 0.04 -0.04 1.22 1.19 1nhaA1 LYS 471 H 0.05 0.12 -0.09 -0.55 8.42 7.94 1nhaA1 LYS 471 HA 0.02 0.10 0.41 -0.75 4.32 4.10 1nhaA1 LYS 471 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1nhaA1 LYS 471 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 1nhaA1 LYS 471 HG2 0.01 0.00 -0.16 -0.04 1.46 1.27 1nhaA1 LYS 471 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1nhaA1 LYS 471 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1nhaA1 LYS 471 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1nhaA1 LYS 471 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1nhaA1 LYS 471 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 1nhaA1 ASP 472 H 0.03 0.03 -0.32 -0.55 8.40 7.59 1nhaA1 ASP 472 HA -0.01 0.07 0.39 -0.75 4.63 4.32 1nhaA1 ASP 472 HB2 0.05 0.06 0.14 -0.04 2.71 2.92 1nhaA1 ASP 472 HB3 -0.00 0.08 0.03 -0.04 2.70 2.77 1nhaA1 LEU 473 H 0.01 0.44 -0.29 -0.55 8.37 7.99 1nhaA1 LEU 473 HA -0.12 0.05 0.37 -0.75 4.35 3.90 1nhaA1 LEU 473 HB2 0.02 0.16 0.14 -0.04 1.64 1.92 1nhaA1 LEU 473 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.65 1nhaA1 LEU 473 HG 0.03 0.20 -0.11 -0.04 1.64 1.73 1nhaA1 LEU 473 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.73 1nhaA1 LEU 473 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 1nhaA1 LEU 474 H 0.03 0.39 -0.23 -0.55 8.37 8.01 1nhaA1 LEU 474 HA 0.12 0.04 0.35 -0.75 4.35 4.10 1nhaA1 LEU 474 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 1nhaA1 LEU 474 HB3 0.02 0.12 0.18 -0.04 1.64 1.91 1nhaA1 LEU 474 HG 0.03 0.01 -0.26 -0.04 1.64 1.38 1nhaA1 LEU 474 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 1nhaA1 LEU 474 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1nhaA1 LYS 475 H 0.00 0.44 -0.06 -0.55 8.42 8.25 1nhaA1 LYS 475 HA 0.00 0.03 0.37 -0.75 4.32 3.97 1nhaA1 LYS 475 HB2 -0.03 0.09 0.10 -0.04 1.87 1.99 1nhaA1 LYS 475 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.74 1nhaA1 LYS 475 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 1nhaA1 LYS 475 HG3 -0.00 0.09 0.08 -0.04 1.46 1.58 1nhaA1 LYS 475 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1nhaA1 LYS 475 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1nhaA1 LYS 475 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 1nhaA1 LYS 475 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1nhaA1 LYS 476 H -0.10 0.39 -0.52 -0.55 8.42 7.63 1nhaA1 LYS 476 HA -0.23 -0.01 0.40 -0.75 4.32 3.72 1nhaA1 LYS 476 HB2 -0.35 0.11 0.13 -0.04 1.87 1.72 1nhaA1 LYS 476 HB3 -0.62 0.21 0.13 -0.04 1.79 1.48 1nhaA1 LYS 476 HG2 -1.40 -0.02 -0.02 -0.04 1.46 -0.02 1nhaA1 LYS 476 HG3 -0.83 -0.04 -0.04 -0.04 1.46 0.51 1nhaA1 LYS 476 HD2 -0.32 0.01 0.03 -0.04 1.69 1.37 1nhaA1 LYS 476 HD3 -0.61 0.00 0.00 -0.04 1.68 1.03 1nhaA1 LYS 476 HE2 -0.20 -0.01 0.04 -0.04 2.99 2.78 1nhaA1 LYS 476 HE3 -0.20 -0.03 0.11 -0.04 2.99 2.84 1nhaA1 PHE 477 H 0.01 0.47 -0.38 -0.55 8.34 7.88 1nhaA1 PHE 477 HA -0.02 0.10 0.70 -0.75 4.62 4.64 1nhaA1 PHE 477 HB2 -0.03 0.11 0.11 -0.04 3.15 3.30 1nhaA1 PHE 477 HB3 -0.01 -0.07 0.17 -0.04 3.06 3.11 1nhaA1 PHE 477 HD2 -0.02 0.13 -0.00 -0.04 7.28 7.35 1nhaA1 PHE 477 HE2 0.02 -0.04 -0.05 -0.04 7.38 7.28 1nhaA1 PHE 477 HZ 0.10 -0.11 -0.15 -0.04 7.32 7.12 1nhaA1 GLN 478 H -0.00 0.42 -0.54 -0.55 8.47 7.81 1nhaA1 GLN 478 HA 0.05 0.14 0.87 -0.75 4.36 4.66 1nhaA1 GLN 478 HB2 0.00 0.19 0.20 -0.04 2.15 2.50 1nhaA1 GLN 478 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 1nhaA1 GLN 478 HG2 0.05 0.27 -0.12 -0.04 2.40 2.56 1nhaA1 GLN 478 HG3 0.02 -0.10 -0.06 -0.04 2.39 2.21 1nhaA1 GLN 478 HE21 0.05 0.10 -0.12 -0.04 6.97 6.95 1nhaA1 GLN 478 HE22 0.03 -0.14 0.00 -0.04 7.69 7.54 1nhaA1 THR 479 H -0.02 0.24 0.07 -0.55 8.28 8.02 1nhaA1 THR 479 HA 0.00 0.02 0.39 -0.75 4.39 4.05 1nhaA1 THR 479 HB -0.03 0.04 0.10 -0.04 4.32 4.39 1nhaA1 THR 479 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1nhaA1 LYS 480 H 0.01 0.09 -0.30 -0.55 8.42 7.67 1nhaA1 LYS 480 HA 0.02 0.11 0.66 -0.75 4.32 4.36 1nhaA1 LYS 480 HB2 0.06 0.01 -0.06 -0.04 1.87 1.85 1nhaA1 LYS 480 HB3 0.05 0.03 -0.09 -0.04 1.79 1.74 1nhaA1 LYS 480 HG2 0.02 0.01 -0.06 -0.04 1.46 1.40 1nhaA1 LYS 480 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 1nhaA1 LYS 480 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 1nhaA1 LYS 480 HD3 0.06 0.01 -0.03 -0.04 1.68 1.68 1nhaA1 LYS 480 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 1nhaA1 LYS 480 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 1nhaA1 LYS 481 H 0.03 0.13 0.08 -0.55 8.42 8.10 1nhaA1 LYS 481 HA 0.03 0.07 0.48 -0.75 4.32 4.14 1nhaA1 LYS 481 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 1nhaA1 LYS 481 HB3 0.02 0.01 0.17 -0.04 1.79 1.95 1nhaA1 LYS 481 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.20 1nhaA1 LYS 481 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 1nhaA1 LYS 481 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1nhaA1 LYS 481 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1nhaA1 LYS 481 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1nhaA1 LYS 481 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1nhaA1 THR 482 H 0.04 0.30 0.26 -0.55 8.28 8.33 1nhaA1 THR 482 HA 0.05 0.12 0.51 -0.75 4.39 4.32 1nhaA1 THR 482 HB 0.02 -0.07 0.03 -0.04 4.32 4.25 1nhaA1 THR 482 HG23 0.12 0.07 0.00 -0.04 1.22 1.38 1nhaA1 GLY 483 H 0.02 0.08 -0.05 -0.55 8.43 7.94 1nhaA1 GLY 483 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 1nhaA1 GLY 483 HA3 0.01 0.21 0.70 -0.51 4.01 4.42 1nhaA1 LEU 484 H 0.00 0.12 -0.55 -0.55 8.37 7.40 1nhaA1 LEU 484 HA -0.01 0.13 0.74 -0.75 4.35 4.46 1nhaA1 LEU 484 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.58 1nhaA1 LEU 484 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.55 1nhaA1 LEU 484 HG -0.01 0.19 -0.03 -0.04 1.64 1.74 1nhaA1 LEU 484 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 1nhaA1 LEU 484 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 1nhaA1 SER 485 H -0.01 0.12 0.17 -0.55 8.46 8.19 1nhaA1 SER 485 HA 0.00 0.15 0.40 -0.75 4.49 4.29 1nhaA1 SER 485 HB2 -0.01 -0.10 0.13 -0.04 3.95 3.94 1nhaA1 SER 485 HB3 -0.00 -0.05 0.15 -0.04 3.93 3.99 1nhaA1 SER 486 H 0.00 0.20 0.20 -0.55 8.46 8.31 1nhaA1 SER 486 HA 0.00 0.19 0.42 -0.75 4.49 4.35 1nhaA1 SER 486 HB2 0.01 0.09 0.15 -0.04 3.95 4.16 1nhaA1 SER 486 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 1nhaA1 GLU 487 H -0.00 0.08 -0.17 -0.55 8.60 7.96 1nhaA1 GLU 487 HA -0.01 0.12 0.40 -0.75 4.29 4.05 1nhaA1 GLU 487 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 1nhaA1 GLU 487 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 1nhaA1 GLU 487 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.32 1nhaA1 GLU 487 HG3 -0.01 -0.01 -0.12 -0.04 2.34 2.15 1nhaA1 GLN 488 H -0.01 0.10 -0.36 -0.55 8.47 7.65 1nhaA1 GLN 488 HA -0.02 0.06 0.41 -0.75 4.36 4.05 1nhaA1 GLN 488 HB2 -0.02 0.20 0.04 -0.04 2.15 2.32 1nhaA1 GLN 488 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 1nhaA1 GLN 488 HG2 -0.01 -0.11 0.06 -0.04 2.40 2.30 1nhaA1 GLN 488 HG3 -0.01 0.01 0.07 -0.04 2.39 2.42 1nhaA1 GLN 488 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1nhaA1 GLN 488 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.67 1nhaA1 THR 489 H -0.02 0.39 -0.32 -0.55 8.28 7.78 1nhaA1 THR 489 HA -0.08 0.02 0.39 -0.75 4.39 3.96 1nhaA1 THR 489 HB -0.01 0.16 0.11 -0.04 4.32 4.54 1nhaA1 THR 489 HG23 -0.06 0.00 -0.04 -0.04 1.22 1.09 1nhaA1 VAL 490 H -0.02 0.38 -0.29 -0.55 8.24 7.75 1nhaA1 VAL 490 HA -0.02 0.04 0.40 -0.75 4.13 3.79 1nhaA1 VAL 490 HB -0.01 0.13 0.14 -0.04 2.12 2.33 1nhaA1 VAL 490 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1nhaA1 VAL 490 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1nhaA1 ASN 491 H -0.03 0.40 -0.13 -0.55 8.53 8.22 1nhaA1 ASN 491 HA -0.03 0.06 0.43 -0.75 4.76 4.47 1nhaA1 ASN 491 HB2 -0.03 0.09 0.17 -0.04 2.88 3.07 1nhaA1 ASN 491 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 1nhaA1 ASN 491 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.96 1nhaA1 ASN 491 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.63 1nhaA1 VAL 492 H -0.05 0.57 -0.10 -0.55 8.24 8.11 1nhaA1 VAL 492 HA -0.05 0.06 0.51 -0.75 4.13 3.89 1nhaA1 VAL 492 HB -0.10 0.05 0.12 -0.04 2.12 2.15 1nhaA1 VAL 492 HG13 -0.09 -0.01 -0.03 -0.04 0.97 0.80 1nhaA1 VAL 492 HG23 -0.05 -0.02 0.03 -0.04 0.95 0.86 1nhaA1 LEU 493 H -0.08 0.79 -0.05 -0.55 8.37 8.49 1nhaA1 LEU 493 HA -0.10 -0.03 0.40 -0.75 4.35 3.87 1nhaA1 LEU 493 HB2 -0.09 0.09 0.12 -0.04 1.64 1.71 1nhaA1 LEU 493 HB3 -0.05 0.04 0.11 -0.04 1.64 1.70 1nhaA1 LEU 493 HG -0.03 -0.07 0.03 -0.04 1.64 1.52 1nhaA1 LEU 493 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 1nhaA1 LEU 493 HD23 -0.04 -0.00 -0.21 -0.04 0.89 0.60 1nhaA1 ALA 494 H -0.05 0.48 -0.35 -0.55 8.40 7.93 1nhaA1 ALA 494 HA -0.05 0.03 0.48 -0.75 4.34 4.04 1nhaA1 ALA 494 HB3 -0.03 0.02 0.11 -0.04 1.41 1.46 1nhaA1 GLN 495 H -0.04 0.34 -0.26 -0.55 8.47 7.96 1nhaA1 GLN 495 HA -0.03 0.09 0.60 -0.75 4.36 4.27 1nhaA1 GLN 495 HB2 -0.04 0.05 0.20 -0.04 2.15 2.32 1nhaA1 GLN 495 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.95 1nhaA1 GLN 495 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.32 1nhaA1 GLN 495 HG3 -0.03 0.20 0.12 -0.04 2.39 2.65 1nhaA1 GLN 495 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.91 1nhaA1 GLN 495 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1nhaA1 ILE 496 H -0.05 0.80 0.02 -0.55 8.25 8.48 1nhaA1 ILE 496 HA -0.03 0.01 0.42 -0.75 4.18 3.83 1nhaA1 ILE 496 HB -0.07 0.22 0.08 -0.04 1.89 2.07 1nhaA1 ILE 496 HG12 -0.02 -0.05 -0.16 -0.04 1.49 1.22 1nhaA1 ILE 496 HG13 -0.03 -0.02 0.03 -0.04 1.21 1.16 1nhaA1 ILE 496 HG23 -0.06 0.03 -0.07 -0.04 0.93 0.79 1nhaA1 ILE 496 HD13 -0.06 -0.00 -0.34 -0.04 0.88 0.43 1nhaA1 LEU 497 H -0.06 0.46 -0.23 -0.55 8.37 8.00 1nhaA1 LEU 497 HA -0.06 -0.01 0.35 -0.75 4.35 3.88 1nhaA1 LEU 497 HB2 -0.10 0.11 0.11 -0.04 1.64 1.72 1nhaA1 LEU 497 HB3 -0.18 -0.02 -0.02 -0.04 1.64 1.39 1nhaA1 LEU 497 HG -0.08 0.11 0.13 -0.04 1.64 1.76 1nhaA1 LEU 497 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.67 1nhaA1 LEU 497 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.65 1nhaA1 LYS 498 H -0.04 0.26 -0.41 -0.55 8.42 7.67 1nhaA1 LYS 498 HA -0.02 0.04 0.39 -0.75 4.32 3.98 1nhaA1 LYS 498 HB2 -0.02 0.13 0.17 -0.04 1.87 2.11 1nhaA1 LYS 498 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1nhaA1 LYS 498 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 1nhaA1 LYS 498 HG3 -0.03 0.28 0.17 -0.04 1.46 1.84 1nhaA1 LYS 498 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1nhaA1 LYS 498 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 1nhaA1 LYS 498 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1nhaA1 LYS 498 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1nhaA1 ARG 499 H -0.02 0.38 -0.22 -0.55 8.46 8.05 1nhaA1 ARG 499 HA -0.01 0.03 0.41 -0.75 4.34 4.02 1nhaA1 ARG 499 HB2 -0.01 0.01 0.13 -0.04 1.90 1.98 1nhaA1 ARG 499 HB3 -0.01 0.05 0.16 -0.04 1.80 1.96 1nhaA1 ARG 499 HG2 -0.01 -0.09 -0.01 -0.04 1.67 1.53 1nhaA1 ARG 499 HG3 -0.00 0.03 -0.14 -0.04 1.67 1.52 1nhaA1 ARG 499 HD2 -0.00 0.05 0.07 -0.04 3.22 3.29 1nhaA1 ARG 499 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.17 1nhaA1 LEU 500 H -0.01 0.48 -0.14 -0.55 8.37 8.15 1nhaA1 LEU 500 HA 0.01 -0.02 0.39 -0.75 4.35 3.96 1nhaA1 LEU 500 HB2 0.00 -0.09 0.08 -0.04 1.64 1.59 1nhaA1 LEU 500 HB3 -0.01 0.10 0.06 -0.04 1.64 1.75 1nhaA1 LEU 500 HG 0.02 0.06 -0.22 -0.04 1.64 1.46 1nhaA1 LEU 500 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1nhaA1 LEU 500 HD23 0.03 -0.04 -0.09 -0.04 0.89 0.75 1nhaA1 ASN 501 H -0.01 0.38 -0.32 -0.55 8.53 8.04 1nhaA1 ASN 501 HA 0.02 0.01 0.32 -0.75 4.76 4.35 1nhaA1 ASN 501 HB2 0.01 0.14 -0.39 -0.04 2.88 2.61 1nhaA1 ASN 501 HB3 0.02 -0.11 0.22 -0.04 2.79 2.89 1nhaA1 ASN 501 HD21 0.02 -0.04 0.02 -0.04 7.03 7.00 1nhaA1 ASN 501 HD22 0.01 -0.08 0.03 -0.04 7.74 7.66 1nhaA1 PRO 502 HA 0.07 0.04 0.32 -0.51 4.44 4.36 1nhaA1 PRO 502 HB2 0.21 0.07 -0.09 -0.04 2.28 2.43 1nhaA1 PRO 502 HB3 0.05 -0.04 -0.05 -0.04 2.02 1.94 1nhaA1 PRO 502 HG2 -0.05 0.01 -0.04 -0.04 2.03 1.91 1nhaA1 PRO 502 HG3 -0.16 -0.05 -0.01 -0.04 2.03 1.77 1nhaA1 PRO 502 HD2 -0.02 0.09 0.14 -0.04 3.68 3.85 1nhaA1 PRO 502 HD3 -0.02 0.10 0.07 -0.04 3.65 3.75 1nhaA1 GLU 503 H 0.12 0.14 0.11 -0.55 8.60 8.42 1nhaA1 GLU 503 HA 0.09 0.14 0.64 -0.75 4.29 4.40 1nhaA1 GLU 503 HB2 0.06 -0.01 0.20 -0.04 2.09 2.30 1nhaA1 GLU 503 HB3 0.06 0.09 0.08 -0.04 1.99 2.18 1nhaA1 GLU 503 HG2 0.03 -0.02 0.14 -0.04 2.34 2.44 1nhaA1 GLU 503 HG3 0.04 0.01 0.11 -0.04 2.34 2.46 1nhaA1 ARG 504 H 0.03 0.16 0.20 -0.55 8.46 8.29 1nhaA1 ARG 504 HA -0.20 0.25 1.03 -0.75 4.34 4.67 1nhaA1 ARG 504 HB2 -0.03 -0.03 0.13 -0.04 1.90 1.94 1nhaA1 ARG 504 HB3 -0.14 -0.02 -0.00 -0.04 1.80 1.60 1nhaA1 ARG 504 HG2 -0.10 0.02 -0.11 -0.04 1.67 1.44 1nhaA1 ARG 504 HG3 0.10 0.05 -0.15 -0.04 1.67 1.62 1nhaA1 ARG 504 HD2 0.10 0.02 -0.05 -0.04 3.22 3.25 1nhaA1 ARG 504 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 1nhaA1 LYS 505 H -0.17 0.77 0.40 -0.55 8.42 8.87 1nhaA1 LYS 505 HA -0.03 0.15 0.88 -0.75 4.32 4.56 1nhaA1 LYS 505 HB2 -0.00 -0.00 -0.12 -0.04 1.87 1.71 1nhaA1 LYS 505 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.69 1nhaA1 LYS 505 HG2 -0.00 0.07 -0.15 -0.04 1.46 1.34 1nhaA1 LYS 505 HG3 0.00 -0.07 -0.55 -0.04 1.46 0.81 1nhaA1 LYS 505 HD2 0.02 0.04 -0.17 -0.04 1.69 1.54 1nhaA1 LYS 505 HD3 0.01 -0.02 -0.19 -0.04 1.68 1.44 1nhaA1 LYS 505 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1nhaA1 LYS 505 HE3 0.00 0.01 -0.08 -0.04 2.99 2.89 1nhaA1 MET 506 H -0.01 0.19 0.11 -0.55 8.47 8.22 1nhaA1 MET 506 HA 0.00 0.37 1.05 -0.75 4.52 5.19 1nhaA1 MET 506 HB2 -0.00 -0.06 -0.04 -0.04 2.15 2.01 1nhaA1 MET 506 HB3 -0.02 0.02 -0.06 -0.04 2.03 1.92 1nhaA1 MET 506 HG2 -0.02 -0.01 0.11 -0.04 2.63 2.67 1nhaA1 MET 506 HG3 -0.01 -0.00 0.19 -0.04 2.56 2.70 1nhaA1 MET 506 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 1nhaA1 ILE 507 H 0.14 0.74 0.25 -0.55 8.25 8.83 1nhaA1 ILE 507 HA 0.00 0.15 0.97 -0.75 4.18 4.55 1nhaA1 ILE 507 HB -0.11 0.03 -0.03 -0.04 1.89 1.74 1nhaA1 ILE 507 HG12 -0.04 0.05 -0.19 -0.04 1.49 1.27 1nhaA1 ILE 507 HG13 0.01 -0.08 -0.39 -0.04 1.21 0.70 1nhaA1 ILE 507 HG23 -0.08 -0.01 -0.04 -0.04 0.93 0.75 1nhaA1 ILE 507 HD13 -0.16 0.01 -0.12 -0.04 0.88 0.58 1nhaA1 ASN 508 H 0.00 0.19 0.13 -0.55 8.53 8.31 1nhaA1 ASN 508 HA 0.01 0.04 0.31 -0.75 4.76 4.37 1nhaA1 ASN 508 HB2 0.02 0.02 0.15 -0.04 2.88 3.03 1nhaA1 ASN 508 HB3 -0.00 -0.00 0.01 -0.04 2.79 2.76 1nhaA1 ASN 508 HD21 -0.03 -0.02 -0.17 -0.04 7.03 6.77 1nhaA1 ASN 508 HD22 0.01 0.02 -0.17 -0.04 7.74 7.55 1nhaA1 ASP 509 H 0.01 0.05 -0.38 -0.55 8.40 7.53 1nhaA1 ASP 509 HA 0.01 -0.02 0.17 -0.75 4.63 4.04 1nhaA1 ASP 509 HB2 0.01 0.25 -0.04 -0.04 2.71 2.90 1nhaA1 ASP 509 HB3 0.00 -0.02 0.19 -0.04 2.70 2.83 1nhaA1 LYS 510 H 0.05 0.17 -0.36 -0.55 8.42 7.73 1nhaA1 LYS 510 HA -0.03 0.10 0.78 -0.75 4.32 4.42 1nhaA1 LYS 510 HB2 0.23 0.20 -0.03 -0.04 1.87 2.23 1nhaA1 LYS 510 HB3 -0.10 -0.08 -0.02 -0.04 1.79 1.55 1nhaA1 LYS 510 HG2 0.03 0.19 -0.61 -0.04 1.46 1.03 1nhaA1 LYS 510 HG3 0.08 -0.05 -0.09 -0.04 1.46 1.36 1nhaA1 LYS 510 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1nhaA1 LYS 510 HD3 -0.05 -0.10 0.07 -0.04 1.68 1.56 1nhaA1 LYS 510 HE2 -0.02 0.09 0.30 -0.04 2.99 3.32 1nhaA1 LYS 510 HE3 -0.00 0.04 0.08 -0.04 2.99 3.07 1nhaA1 MET 511 H -0.14 0.13 0.14 -0.55 8.47 8.05 1nhaA1 MET 511 HA -0.13 0.24 0.83 -0.75 4.52 4.70 1nhaA1 MET 511 HB2 -0.25 0.05 0.04 -0.04 2.15 1.95 1nhaA1 MET 511 HB3 -0.12 0.00 0.07 -0.04 2.03 1.94 1nhaA1 MET 511 HG2 -0.14 -0.03 0.20 -0.04 2.63 2.62 1nhaA1 MET 511 HG3 -0.19 -0.07 0.10 -0.04 2.56 2.36 1nhaA1 MET 511 HE3 -0.04 0.01 0.02 -0.04 2.10 2.05 1nhaA1 HIS 512 H -0.11 0.93 0.46 -0.55 8.41 9.15 1nhaA1 HIS 512 HA -0.11 0.07 0.70 -0.75 4.63 4.54 1nhaA1 HIS 512 HB2 -0.06 -0.00 -0.14 -0.04 3.26 3.02 1nhaA1 HIS 512 HB3 -0.01 0.01 -0.29 -0.04 3.20 2.86 1nhaA1 HIS 512 HD2 -0.04 0.03 -0.30 -0.04 6.97 6.61 1nhaA1 HIS 512 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 1nhaA1 PHE 513 H 0.25 0.61 0.17 -0.55 8.34 8.82 1nhaA1 PHE 513 HA 0.05 0.35 1.08 -0.75 4.62 5.34 1nhaA1 PHE 513 HB2 0.05 0.07 0.18 -0.04 3.15 3.41 1nhaA1 PHE 513 HB3 0.04 0.00 0.01 -0.04 3.06 3.07 1nhaA1 PHE 513 HD2 0.02 0.16 -0.02 -0.04 7.28 7.39 1nhaA1 PHE 513 HE2 -0.00 -0.13 -0.03 -0.04 7.38 7.17 1nhaA1 PHE 513 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 1nhaA1 SER 514 H 0.14 0.42 0.12 -0.55 8.46 8.59 1nhaA1 SER 514 HA 0.11 0.17 0.74 -0.75 4.49 4.75 1nhaA1 SER 514 HB2 0.06 -0.04 -0.26 -0.04 3.95 3.67 1nhaA1 SER 514 HB3 0.05 -0.06 -0.12 -0.04 3.93 3.75 1nhaA1 LEU 515 H 0.07 0.27 -0.06 -0.55 8.37 8.11 1nhaA1 LEU 515 HA 0.05 0.14 0.91 -0.75 4.35 4.70 1nhaA1 LEU 515 HB2 0.05 -0.01 -0.02 -0.04 1.64 1.62 1nhaA1 LEU 515 HB3 0.04 0.03 -0.14 -0.04 1.64 1.52 1nhaA1 LEU 515 HG 0.07 -0.09 -0.18 -0.04 1.64 1.40 1nhaA1 LEU 515 HD13 0.04 0.02 -0.10 -0.04 0.93 0.85 1nhaA1 LEU 515 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 1nhaA1 LYS 516 H 0.03 0.21 0.05 -0.55 8.42 8.16 1nhaA1 LYS 516 HA 0.02 0.19 0.92 -0.75 4.32 4.70 1nhaA1 LYS 516 HB2 0.02 0.01 -0.07 -0.04 1.87 1.80 1nhaA1 LYS 516 HB3 0.02 0.02 0.19 -0.04 1.79 1.97 1nhaA1 LYS 516 HG2 0.01 0.00 -0.15 -0.04 1.46 1.28 1nhaA1 LYS 516 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1nhaA1 LYS 516 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1nhaA1 LYS 516 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1nhaA1 LYS 516 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1nhaA1 LYS 516 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1nhaA1 GLU 517 H 0.01 0.23 -0.07 -0.55 8.60 8.22 1nhaA1 GLU 517 HA 0.01 0.09 0.16 -0.75 4.29 3.80 1nhaA1 GLU 517 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1nhaA1 GLU 517 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 1nhaA1 GLU 517 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 1nhaA1 GLU 517 HG3 0.01 0.01 0.03 -0.04 2.34 2.34