============================================================================= 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 -2.756 -7.137 -1.421 -99.200 -91.000 PHE 27 1.000 -6.855 -1.389 -2.432 -99.200 -91.000 HIS 62 0.900 9.769 -0.728 -5.805 -99.200 -91.000 PHE 63 1.000 7.261 2.642 1.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhaA16 ASP 451 HA 0.01 -0.03 0.21 -0.75 4.63 4.08 1nhaA16 ASP 451 HB2 0.01 -0.03 0.04 -0.04 2.71 2.68 1nhaA16 ASP 451 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.59 1nhaA16 VAL 452 H 0.02 0.24 0.20 -0.55 8.24 8.15 1nhaA16 VAL 452 HA 0.03 0.16 0.98 -0.75 4.13 4.55 1nhaA16 VAL 452 HB 0.05 -0.09 0.05 -0.04 2.12 2.09 1nhaA16 VAL 452 HG13 0.10 0.01 -0.08 -0.04 0.97 0.96 1nhaA16 VAL 452 HG23 0.04 0.02 -0.10 -0.04 0.95 0.88 1nhaA16 GLN 453 H 0.03 0.19 0.17 -0.55 8.47 8.32 1nhaA16 GLN 453 HA -0.02 0.19 0.94 -0.75 4.36 4.71 1nhaA16 GLN 453 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.10 1nhaA16 GLN 453 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.01 1nhaA16 GLN 453 HG2 0.01 0.03 -0.31 -0.04 2.40 2.09 1nhaA16 GLN 453 HG3 -0.00 -0.00 -0.08 -0.04 2.39 2.27 1nhaA16 GLN 453 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 1nhaA16 GLN 453 HE22 -0.02 -0.04 0.03 -0.04 7.69 7.63 1nhaA16 VAL 454 H -0.05 0.17 0.15 -0.55 8.24 7.96 1nhaA16 VAL 454 HA -0.01 0.19 0.93 -0.75 4.13 4.48 1nhaA16 VAL 454 HB -0.15 -0.03 0.05 -0.04 2.12 1.95 1nhaA16 VAL 454 HG13 -0.21 0.01 -0.08 -0.04 0.97 0.66 1nhaA16 VAL 454 HG23 -0.39 0.02 -0.12 -0.04 0.95 0.42 1nhaA16 THR 455 H 0.05 0.22 0.18 -0.55 8.28 8.18 1nhaA16 THR 455 HA -0.00 0.26 0.90 -0.75 4.39 4.79 1nhaA16 THR 455 HB 0.02 0.15 -0.14 -0.04 4.32 4.30 1nhaA16 THR 455 HG23 0.05 0.01 0.01 -0.04 1.22 1.25 1nhaA16 GLU 456 H 0.01 0.26 0.15 -0.55 8.60 8.47 1nhaA16 GLU 456 HA 0.02 0.11 0.42 -0.75 4.29 4.08 1nhaA16 GLU 456 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 1nhaA16 GLU 456 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1nhaA16 GLU 456 HG2 0.01 -0.03 -0.14 -0.04 2.34 2.14 1nhaA16 GLU 456 HG3 -0.00 0.03 0.01 -0.04 2.34 2.33 1nhaA16 ASP 457 H 0.02 0.09 -0.12 -0.55 8.40 7.84 1nhaA16 ASP 457 HA 0.02 0.14 0.36 -0.75 4.63 4.39 1nhaA16 ASP 457 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1nhaA16 ASP 457 HB3 0.01 0.09 -0.02 -0.04 2.70 2.73 1nhaA16 ALA 458 H 0.06 0.03 -0.39 -0.55 8.40 7.55 1nhaA16 ALA 458 HA 0.03 0.12 0.43 -0.75 4.34 4.16 1nhaA16 ALA 458 HB3 0.16 0.03 0.09 -0.04 1.41 1.65 1nhaA16 VAL 459 H 0.14 0.35 -0.09 -0.55 8.24 8.08 1nhaA16 VAL 459 HA 0.38 0.07 0.42 -0.75 4.13 4.25 1nhaA16 VAL 459 HB 0.08 0.06 0.10 -0.04 2.12 2.31 1nhaA16 VAL 459 HG13 0.08 -0.00 -0.08 -0.04 0.97 0.92 1nhaA16 VAL 459 HG23 0.11 0.04 0.00 -0.04 0.95 1.06 1nhaA16 ARG 460 H 0.08 0.66 -0.11 -0.55 8.46 8.54 1nhaA16 ARG 460 HA 0.06 0.02 0.34 -0.75 4.34 4.01 1nhaA16 ARG 460 HB2 0.03 0.03 0.06 -0.04 1.90 1.98 1nhaA16 ARG 460 HB3 0.03 0.06 0.06 -0.04 1.80 1.91 1nhaA16 ARG 460 HG2 0.02 -0.02 -0.21 -0.04 1.67 1.42 1nhaA16 ARG 460 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.61 1nhaA16 ARG 460 HD2 0.01 0.01 -0.07 -0.04 3.22 3.14 1nhaA16 ARG 460 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 1nhaA16 ARG 461 H 0.02 0.35 -0.45 -0.55 8.46 7.83 1nhaA16 ARG 461 HA -0.04 0.01 0.36 -0.75 4.34 3.91 1nhaA16 ARG 461 HB2 -0.09 0.09 0.16 -0.04 1.90 2.01 1nhaA16 ARG 461 HB3 -0.30 0.16 0.12 -0.04 1.80 1.75 1nhaA16 ARG 461 HG2 -0.21 -0.02 -0.01 -0.04 1.67 1.38 1nhaA16 ARG 461 HG3 -0.19 -0.01 -0.08 -0.04 1.67 1.36 1nhaA16 ARG 461 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.10 1nhaA16 ARG 461 HD3 -0.06 -0.02 0.04 -0.04 3.22 3.15 1nhaA16 TYR 462 H 0.08 0.34 -0.29 -0.55 8.29 7.86 1nhaA16 TYR 462 HA 0.01 0.03 0.46 -0.75 4.56 4.31 1nhaA16 TYR 462 HB2 0.04 0.16 0.16 -0.04 3.06 3.37 1nhaA16 TYR 462 HB3 0.02 -0.02 0.03 -0.04 2.98 2.96 1nhaA16 TYR 462 HD2 0.02 0.02 0.10 -0.04 7.15 7.24 1nhaA16 TYR 462 HE2 -0.00 -0.06 -0.07 -0.04 6.85 6.67 1nhaA16 LEU 463 H 0.15 0.31 -0.18 -0.55 8.37 8.10 1nhaA16 LEU 463 HA 0.11 0.20 0.44 -0.75 4.35 4.36 1nhaA16 LEU 463 HB2 0.08 0.09 0.11 -0.04 1.64 1.89 1nhaA16 LEU 463 HB3 0.09 -0.14 -0.08 -0.04 1.64 1.47 1nhaA16 LEU 463 HG 0.13 0.01 0.00 -0.04 1.64 1.74 1nhaA16 LEU 463 HD13 0.10 -0.04 -0.10 -0.04 0.93 0.85 1nhaA16 LEU 463 HD23 0.12 -0.02 -0.26 -0.04 0.89 0.69 1nhaA16 THR 464 H 0.04 0.46 -0.22 -0.55 8.28 8.01 1nhaA16 THR 464 HA 0.03 0.24 0.43 -0.75 4.39 4.33 1nhaA16 THR 464 HB 0.01 -0.13 0.09 -0.04 4.32 4.24 1nhaA16 THR 464 HG23 0.01 -0.06 -0.04 -0.04 1.22 1.08 1nhaA16 ARG 465 H 0.03 0.22 -0.62 -0.55 8.46 7.55 1nhaA16 ARG 465 HA 0.01 0.01 0.58 -0.75 4.34 4.19 1nhaA16 ARG 465 HB2 0.05 0.19 0.24 -0.04 1.90 2.34 1nhaA16 ARG 465 HB3 0.02 -0.08 0.03 -0.04 1.80 1.73 1nhaA16 ARG 465 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 1nhaA16 ARG 465 HG3 -0.03 0.20 0.08 -0.04 1.67 1.88 1nhaA16 ARG 465 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 1nhaA16 ARG 465 HD3 0.00 -0.05 0.01 -0.04 3.22 3.15 1nhaA16 LYS 466 H 0.06 0.42 0.15 -0.55 8.42 8.50 1nhaA16 LYS 466 HA 0.02 0.14 0.72 -0.75 4.32 4.44 1nhaA16 LYS 466 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1nhaA16 LYS 466 HB3 0.02 0.01 -0.09 -0.04 1.79 1.68 1nhaA16 LYS 466 HG2 0.03 -0.06 -0.06 -0.04 1.46 1.33 1nhaA16 LYS 466 HG3 0.06 0.02 0.07 -0.04 1.46 1.57 1nhaA16 LYS 466 HD2 0.05 -0.09 -0.08 -0.04 1.69 1.54 1nhaA16 LYS 466 HD3 0.03 0.31 -0.22 -0.04 1.68 1.76 1nhaA16 LYS 466 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1nhaA16 LYS 466 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 1nhaA16 PRO 467 HA 0.08 0.17 0.41 -0.51 4.44 4.59 1nhaA16 PRO 467 HB2 -0.09 -0.04 -0.06 -0.04 2.28 2.05 1nhaA16 PRO 467 HB3 0.02 0.00 -0.11 -0.04 2.02 1.89 1nhaA16 PRO 467 HG2 -0.05 -0.01 0.02 -0.04 2.03 1.95 1nhaA16 PRO 467 HG3 0.00 0.04 0.00 -0.04 2.03 2.03 1nhaA16 PRO 467 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 1nhaA16 PRO 467 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 1nhaA16 MET 468 H 0.18 0.46 0.34 -0.55 8.47 8.90 1nhaA16 MET 468 HA 0.23 0.15 0.82 -0.75 4.52 4.97 1nhaA16 MET 468 HB2 0.14 0.01 0.02 -0.04 2.15 2.29 1nhaA16 MET 468 HB3 0.11 -0.12 0.10 -0.04 2.03 2.07 1nhaA16 MET 468 HG2 0.09 0.04 -0.11 -0.04 2.63 2.60 1nhaA16 MET 468 HG3 0.11 0.35 -0.33 -0.04 2.56 2.65 1nhaA16 MET 468 HE3 -0.04 -0.03 -0.08 -0.04 2.10 1.91 1nhaA16 THR 469 H 0.12 0.13 0.22 -0.55 8.28 8.20 1nhaA16 THR 469 HA 0.08 0.29 1.10 -0.75 4.39 5.11 1nhaA16 THR 469 HB -0.71 0.21 0.04 -0.04 4.32 3.81 1nhaA16 THR 469 HG23 -0.02 -0.02 0.06 -0.04 1.22 1.20 1nhaA16 THR 470 H 0.12 0.30 0.20 -0.55 8.28 8.35 1nhaA16 THR 470 HA 0.05 0.12 0.40 -0.75 4.39 4.21 1nhaA16 THR 470 HB 0.03 0.04 0.02 -0.04 4.32 4.37 1nhaA16 THR 470 HG23 0.15 0.04 0.05 -0.04 1.22 1.41 1nhaA16 LYS 471 H 0.01 0.13 -0.09 -0.55 8.42 7.92 1nhaA16 LYS 471 HA 0.01 0.09 0.41 -0.75 4.32 4.08 1nhaA16 LYS 471 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 1nhaA16 LYS 471 HB3 -0.00 0.01 0.05 -0.04 1.79 1.80 1nhaA16 LYS 471 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.32 1nhaA16 LYS 471 HG3 0.00 0.01 0.04 -0.04 1.46 1.48 1nhaA16 LYS 471 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 1nhaA16 LYS 471 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1nhaA16 LYS 471 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1nhaA16 LYS 471 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1nhaA16 ASP 472 H 0.02 0.06 -0.32 -0.55 8.40 7.62 1nhaA16 ASP 472 HA 0.01 0.07 0.40 -0.75 4.63 4.36 1nhaA16 ASP 472 HB2 0.05 -0.03 0.13 -0.04 2.71 2.82 1nhaA16 ASP 472 HB3 0.05 0.08 0.16 -0.04 2.70 2.95 1nhaA16 LEU 473 H 0.03 0.38 -0.29 -0.55 8.37 7.95 1nhaA16 LEU 473 HA 0.02 0.06 0.38 -0.75 4.35 4.05 1nhaA16 LEU 473 HB2 0.03 0.19 0.17 -0.04 1.64 2.00 1nhaA16 LEU 473 HB3 0.06 -0.05 0.00 -0.04 1.64 1.62 1nhaA16 LEU 473 HG 0.05 0.21 -0.01 -0.04 1.64 1.84 1nhaA16 LEU 473 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1nhaA16 LEU 473 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1nhaA16 LEU 474 H 0.04 0.37 -0.17 -0.55 8.37 8.06 1nhaA16 LEU 474 HA 0.10 0.05 0.42 -0.75 4.35 4.16 1nhaA16 LEU 474 HB2 0.03 0.12 0.14 -0.04 1.64 1.88 1nhaA16 LEU 474 HB3 0.03 -0.02 0.01 -0.04 1.64 1.61 1nhaA16 LEU 474 HG 0.02 0.13 0.05 -0.04 1.64 1.80 1nhaA16 LEU 474 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1nhaA16 LEU 474 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1nhaA16 LYS 475 H 0.02 0.44 -0.13 -0.55 8.42 8.20 1nhaA16 LYS 475 HA 0.01 0.01 0.41 -0.75 4.32 3.99 1nhaA16 LYS 475 HB2 -0.01 0.11 0.14 -0.04 1.87 2.06 1nhaA16 LYS 475 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1nhaA16 LYS 475 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 1nhaA16 LYS 475 HG3 0.01 0.24 0.08 -0.04 1.46 1.74 1nhaA16 LYS 475 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.54 1nhaA16 LYS 475 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 1nhaA16 LYS 475 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1nhaA16 LYS 475 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1nhaA16 LYS 476 H -0.04 0.43 -0.41 -0.55 8.42 7.84 1nhaA16 LYS 476 HA -0.20 0.03 0.40 -0.75 4.32 3.80 1nhaA16 LYS 476 HB2 -0.25 0.06 0.12 -0.04 1.87 1.75 1nhaA16 LYS 476 HB3 -0.35 0.16 0.10 -0.04 1.79 1.66 1nhaA16 LYS 476 HG2 -0.89 -0.03 -0.02 -0.04 1.46 0.48 1nhaA16 LYS 476 HG3 -0.79 -0.02 -0.07 -0.04 1.46 0.54 1nhaA16 LYS 476 HD2 -0.26 -0.01 0.07 -0.04 1.69 1.45 1nhaA16 LYS 476 HD3 -0.35 0.01 0.02 -0.04 1.68 1.31 1nhaA16 LYS 476 HE2 -0.13 0.01 0.01 -0.04 2.99 2.84 1nhaA16 LYS 476 HE3 -0.65 -0.01 -0.01 -0.04 2.99 2.28 1nhaA16 PHE 477 H 0.11 0.35 -0.35 -0.55 8.34 7.90 1nhaA16 PHE 477 HA -0.03 0.15 0.77 -0.75 4.62 4.76 1nhaA16 PHE 477 HB2 -0.03 0.05 0.09 -0.04 3.15 3.22 1nhaA16 PHE 477 HB3 -0.02 -0.04 0.15 -0.04 3.06 3.11 1nhaA16 PHE 477 HD2 -0.04 0.16 -0.00 -0.04 7.28 7.36 1nhaA16 PHE 477 HE2 -0.04 -0.00 -0.05 -0.04 7.38 7.24 1nhaA16 PHE 477 HZ 0.01 -0.06 -0.06 -0.04 7.32 7.17 1nhaA16 GLN 478 H 0.02 0.37 -0.47 -0.55 8.47 7.84 1nhaA16 GLN 478 HA 0.05 0.05 0.54 -0.75 4.36 4.23 1nhaA16 GLN 478 HB2 0.00 0.29 0.23 -0.04 2.15 2.63 1nhaA16 GLN 478 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 1nhaA16 GLN 478 HG2 0.03 0.17 -0.20 -0.04 2.40 2.36 1nhaA16 GLN 478 HG3 0.01 -0.06 -0.01 -0.04 2.39 2.29 1nhaA16 GLN 478 HE21 0.03 0.04 -0.10 -0.04 6.97 6.90 1nhaA16 GLN 478 HE22 0.02 -0.09 0.01 -0.04 7.69 7.59 1nhaA16 THR 479 H -0.01 0.21 -0.23 -0.55 8.28 7.71 1nhaA16 THR 479 HA 0.01 0.17 0.73 -0.75 4.39 4.54 1nhaA16 THR 479 HB -0.01 -0.02 0.16 -0.04 4.32 4.41 1nhaA16 THR 479 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1nhaA16 LYS 480 H 0.05 0.34 -0.71 -0.55 8.42 7.54 1nhaA16 LYS 480 HA 0.03 0.15 0.86 -0.75 4.32 4.60 1nhaA16 LYS 480 HB2 0.15 0.02 0.02 -0.04 1.87 2.02 1nhaA16 LYS 480 HB3 0.10 -0.01 -0.08 -0.04 1.79 1.76 1nhaA16 LYS 480 HG2 0.01 0.07 -0.10 -0.04 1.46 1.39 1nhaA16 LYS 480 HG3 -0.03 -0.05 -0.33 -0.04 1.46 1.01 1nhaA16 LYS 480 HD2 -0.11 -0.02 -0.03 -0.04 1.69 1.48 1nhaA16 LYS 480 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 1nhaA16 LYS 480 HE2 -0.18 0.14 0.02 -0.04 2.99 2.93 1nhaA16 LYS 480 HE3 -0.16 -0.05 -0.02 -0.04 2.99 2.71 1nhaA16 LYS 481 H 0.04 0.20 0.05 -0.55 8.42 8.16 1nhaA16 LYS 481 HA 0.03 0.12 0.82 -0.75 4.32 4.53 1nhaA16 LYS 481 HB2 0.02 0.03 0.02 -0.04 1.87 1.90 1nhaA16 LYS 481 HB3 0.02 0.04 0.18 -0.04 1.79 1.98 1nhaA16 LYS 481 HG2 0.01 -0.03 -0.20 -0.04 1.46 1.21 1nhaA16 LYS 481 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 1nhaA16 LYS 481 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1nhaA16 LYS 481 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1nhaA16 LYS 481 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1nhaA16 LYS 481 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1nhaA16 THR 482 H 0.03 0.27 0.16 -0.55 8.28 8.19 1nhaA16 THR 482 HA 0.03 0.13 0.75 -0.75 4.39 4.54 1nhaA16 THR 482 HB -0.02 0.15 0.11 -0.04 4.32 4.52 1nhaA16 THR 482 HG23 0.03 0.00 -0.14 -0.04 1.22 1.07 1nhaA16 GLY 483 H 0.01 0.07 0.00 -0.55 8.43 7.96 1nhaA16 GLY 483 HA2 0.00 0.02 0.29 -0.51 4.01 3.82 1nhaA16 GLY 483 HA3 -0.00 0.26 0.84 -0.51 4.01 4.59 1nhaA16 LEU 484 H -0.01 0.09 -0.27 -0.55 8.37 7.63 1nhaA16 LEU 484 HA -0.01 0.16 0.82 -0.75 4.35 4.56 1nhaA16 LEU 484 HB2 -0.04 0.01 -0.00 -0.04 1.64 1.57 1nhaA16 LEU 484 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.57 1nhaA16 LEU 484 HG -0.02 0.07 -0.12 -0.04 1.64 1.52 1nhaA16 LEU 484 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 1nhaA16 LEU 484 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 1nhaA16 SER 485 H -0.01 0.13 0.17 -0.55 8.46 8.20 1nhaA16 SER 485 HA -0.01 0.16 0.41 -0.75 4.49 4.30 1nhaA16 SER 485 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.92 1nhaA16 SER 485 HB3 -0.01 -0.03 0.17 -0.04 3.93 4.02 1nhaA16 SER 486 H -0.01 0.21 0.21 -0.55 8.46 8.32 1nhaA16 SER 486 HA -0.01 0.17 0.43 -0.75 4.49 4.33 1nhaA16 SER 486 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 1nhaA16 SER 486 HB3 0.00 0.10 0.17 -0.04 3.93 4.16 1nhaA16 GLU 487 H -0.01 0.07 -0.20 -0.55 8.60 7.92 1nhaA16 GLU 487 HA -0.01 0.12 0.41 -0.75 4.29 4.06 1nhaA16 GLU 487 HB2 -0.01 0.04 0.09 -0.04 2.09 2.16 1nhaA16 GLU 487 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.94 1nhaA16 GLU 487 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.14 1nhaA16 GLU 487 HG3 -0.01 0.03 0.04 -0.04 2.34 2.35 1nhaA16 GLN 488 H -0.02 0.12 -0.36 -0.55 8.47 7.67 1nhaA16 GLN 488 HA -0.03 0.07 0.39 -0.75 4.36 4.04 1nhaA16 GLN 488 HB2 -0.03 0.21 0.01 -0.04 2.15 2.30 1nhaA16 GLN 488 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1nhaA16 GLN 488 HG2 -0.02 -0.11 0.07 -0.04 2.40 2.30 1nhaA16 GLN 488 HG3 -0.02 0.00 0.08 -0.04 2.39 2.41 1nhaA16 GLN 488 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1nhaA16 GLN 488 HE22 -0.01 0.06 -0.02 -0.04 7.69 7.67 1nhaA16 THR 489 H -0.04 0.35 -0.38 -0.55 8.28 7.65 1nhaA16 THR 489 HA -0.10 0.02 0.37 -0.75 4.39 3.93 1nhaA16 THR 489 HB -0.05 0.20 0.11 -0.04 4.32 4.53 1nhaA16 THR 489 HG23 -0.16 -0.01 -0.05 -0.04 1.22 0.96 1nhaA16 VAL 490 H -0.04 0.35 -0.34 -0.55 8.24 7.66 1nhaA16 VAL 490 HA -0.04 0.02 0.38 -0.75 4.13 3.74 1nhaA16 VAL 490 HB -0.02 0.16 0.11 -0.04 2.12 2.33 1nhaA16 VAL 490 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1nhaA16 VAL 490 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94 1nhaA16 ASN 491 H -0.03 0.33 -0.24 -0.55 8.53 8.03 1nhaA16 ASN 491 HA -0.03 0.05 0.39 -0.75 4.76 4.43 1nhaA16 ASN 491 HB2 -0.02 -0.00 0.14 -0.04 2.88 2.95 1nhaA16 ASN 491 HB3 -0.03 0.12 0.16 -0.04 2.79 2.99 1nhaA16 ASN 491 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1nhaA16 ASN 491 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 1nhaA16 VAL 492 H -0.05 0.40 -0.13 -0.55 8.24 7.92 1nhaA16 VAL 492 HA -0.04 0.09 0.56 -0.75 4.13 3.99 1nhaA16 VAL 492 HB -0.06 0.05 0.11 -0.04 2.12 2.17 1nhaA16 VAL 492 HG13 -0.10 0.04 -0.01 -0.04 0.97 0.86 1nhaA16 VAL 492 HG23 -0.05 -0.00 0.00 -0.04 0.95 0.86 1nhaA16 LEU 493 H -0.07 0.78 0.05 -0.55 8.37 8.58 1nhaA16 LEU 493 HA -0.07 -0.02 0.37 -0.75 4.35 3.87 1nhaA16 LEU 493 HB2 -0.10 0.08 0.10 -0.04 1.64 1.67 1nhaA16 LEU 493 HB3 -0.06 0.01 0.05 -0.04 1.64 1.60 1nhaA16 LEU 493 HG -0.06 -0.05 0.05 -0.04 1.64 1.54 1nhaA16 LEU 493 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1nhaA16 LEU 493 HD23 -0.06 0.00 -0.18 -0.04 0.89 0.62 1nhaA16 ALA 494 H -0.05 0.48 -0.49 -0.55 8.40 7.79 1nhaA16 ALA 494 HA -0.06 0.02 0.52 -0.75 4.34 4.07 1nhaA16 ALA 494 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 1nhaA16 GLN 495 H -0.04 0.33 -0.20 -0.55 8.47 8.02 1nhaA16 GLN 495 HA -0.03 0.07 0.55 -0.75 4.36 4.20 1nhaA16 GLN 495 HB2 -0.03 0.06 0.20 -0.04 2.15 2.35 1nhaA16 GLN 495 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.98 1nhaA16 GLN 495 HG2 -0.02 -0.05 0.05 -0.04 2.40 2.34 1nhaA16 GLN 495 HG3 -0.03 0.25 0.16 -0.04 2.39 2.74 1nhaA16 GLN 495 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 1nhaA16 GLN 495 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1nhaA16 ILE 496 H -0.05 0.60 -0.11 -0.55 8.25 8.15 1nhaA16 ILE 496 HA -0.03 0.05 0.46 -0.75 4.18 3.90 1nhaA16 ILE 496 HB -0.04 0.16 0.05 -0.04 1.89 2.01 1nhaA16 ILE 496 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 1nhaA16 ILE 496 HG13 -0.02 0.01 0.05 -0.04 1.21 1.21 1nhaA16 ILE 496 HG23 -0.05 0.05 -0.10 -0.04 0.93 0.79 1nhaA16 ILE 496 HD13 -0.02 -0.03 -0.21 -0.04 0.88 0.57 1nhaA16 LEU 497 H -0.08 0.41 -0.23 -0.55 8.37 7.93 1nhaA16 LEU 497 HA -0.12 0.03 0.37 -0.75 4.35 3.87 1nhaA16 LEU 497 HB2 -0.14 0.09 0.15 -0.04 1.64 1.70 1nhaA16 LEU 497 HB3 -0.29 -0.01 -0.02 -0.04 1.64 1.28 1nhaA16 LEU 497 HG -0.13 0.14 0.13 -0.04 1.64 1.74 1nhaA16 LEU 497 HD13 -0.20 -0.02 -0.03 -0.04 0.93 0.64 1nhaA16 LEU 497 HD23 -0.28 -0.02 -0.03 -0.04 0.89 0.51 1nhaA16 LYS 498 H -0.06 0.33 -0.26 -0.55 8.42 7.88 1nhaA16 LYS 498 HA -0.03 0.05 0.38 -0.75 4.32 3.96 1nhaA16 LYS 498 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 1nhaA16 LYS 498 HB3 -0.02 0.01 0.13 -0.04 1.79 1.86 1nhaA16 LYS 498 HG2 -0.03 0.02 0.23 -0.04 1.46 1.64 1nhaA16 LYS 498 HG3 -0.02 0.06 0.06 -0.04 1.46 1.52 1nhaA16 LYS 498 HD2 -0.02 -0.05 0.08 -0.04 1.69 1.66 1nhaA16 LYS 498 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1nhaA16 LYS 498 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.90 1nhaA16 LYS 498 HE3 -0.02 0.19 -0.16 -0.04 2.99 2.95 1nhaA16 ARG 499 H -0.03 0.33 -0.32 -0.55 8.46 7.89 1nhaA16 ARG 499 HA -0.01 0.04 0.42 -0.75 4.34 4.04 1nhaA16 ARG 499 HB2 -0.02 0.13 0.20 -0.04 1.90 2.17 1nhaA16 ARG 499 HB3 -0.01 -0.05 -0.04 -0.04 1.80 1.66 1nhaA16 ARG 499 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 1nhaA16 ARG 499 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1nhaA16 ARG 499 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 1nhaA16 ARG 499 HD3 -0.02 0.22 0.10 -0.04 3.22 3.48 1nhaA16 LEU 500 H -0.03 0.48 -0.19 -0.55 8.37 8.08 1nhaA16 LEU 500 HA -0.01 -0.03 0.37 -0.75 4.35 3.93 1nhaA16 LEU 500 HB2 -0.02 -0.06 0.08 -0.04 1.64 1.60 1nhaA16 LEU 500 HB3 -0.05 0.09 0.11 -0.04 1.64 1.76 1nhaA16 LEU 500 HG 0.00 0.04 -0.28 -0.04 1.64 1.37 1nhaA16 LEU 500 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1nhaA16 LEU 500 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.71 1nhaA16 ASN 501 H -0.02 0.39 -0.32 -0.55 8.53 8.03 1nhaA16 ASN 501 HA 0.02 0.00 0.28 -0.75 4.76 4.30 1nhaA16 ASN 501 HB2 0.01 0.09 -0.21 -0.04 2.88 2.73 1nhaA16 ASN 501 HB3 0.02 0.09 0.14 -0.04 2.79 3.00 1nhaA16 ASN 501 HD21 0.03 -0.09 -0.00 -0.04 7.03 6.93 1nhaA16 ASN 501 HD22 0.03 -0.01 0.13 -0.04 7.74 7.85 1nhaA16 PRO 502 HA 0.07 0.06 0.38 -0.51 4.44 4.44 1nhaA16 PRO 502 HB2 0.21 0.05 -0.13 -0.04 2.28 2.37 1nhaA16 PRO 502 HB3 0.04 -0.03 -0.08 -0.04 2.02 1.91 1nhaA16 PRO 502 HG2 -0.11 -0.00 -0.04 -0.04 2.03 1.83 1nhaA16 PRO 502 HG3 -0.23 -0.05 -0.02 -0.04 2.03 1.68 1nhaA16 PRO 502 HD2 -0.05 0.10 0.13 -0.04 3.68 3.82 1nhaA16 PRO 502 HD3 -0.05 0.05 -0.01 -0.04 3.65 3.59 1nhaA16 GLU 503 H 0.10 0.25 0.24 -0.55 8.60 8.65 1nhaA16 GLU 503 HA 0.08 0.04 0.45 -0.75 4.29 4.10 1nhaA16 GLU 503 HB2 0.07 0.11 0.21 -0.04 2.09 2.44 1nhaA16 GLU 503 HB3 0.04 -0.01 0.07 -0.04 1.99 2.05 1nhaA16 GLU 503 HG2 0.05 0.02 0.20 -0.04 2.34 2.57 1nhaA16 GLU 503 HG3 0.04 -0.05 0.05 -0.04 2.34 2.34 1nhaA16 ARG 504 H 0.04 0.14 0.23 -0.55 8.46 8.31 1nhaA16 ARG 504 HA -0.23 0.24 1.01 -0.75 4.34 4.61 1nhaA16 ARG 504 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.95 1nhaA16 ARG 504 HB3 -0.13 -0.07 0.01 -0.04 1.80 1.57 1nhaA16 ARG 504 HG2 0.08 0.02 -0.11 -0.04 1.67 1.62 1nhaA16 ARG 504 HG3 0.16 0.14 -0.10 -0.04 1.67 1.83 1nhaA16 ARG 504 HD2 0.04 -0.07 -0.04 -0.04 3.22 3.12 1nhaA16 ARG 504 HD3 0.19 0.02 -0.05 -0.04 3.22 3.35 1nhaA16 LYS 505 H -0.22 0.43 0.27 -0.55 8.42 8.35 1nhaA16 LYS 505 HA -0.05 0.04 0.62 -0.75 4.32 4.18 1nhaA16 LYS 505 HB2 -0.02 -0.00 -0.05 -0.04 1.87 1.76 1nhaA16 LYS 505 HB3 -0.02 0.11 -0.13 -0.04 1.79 1.71 1nhaA16 LYS 505 HG2 -0.04 0.25 -0.03 -0.04 1.46 1.60 1nhaA16 LYS 505 HG3 -0.01 -0.07 -0.14 -0.04 1.46 1.21 1nhaA16 LYS 505 HD2 0.00 0.00 -0.22 -0.04 1.69 1.44 1nhaA16 LYS 505 HD3 0.01 -0.02 -0.20 -0.04 1.68 1.42 1nhaA16 LYS 505 HE2 -0.00 0.01 -0.10 -0.04 2.99 2.86 1nhaA16 LYS 505 HE3 -0.02 -0.02 -0.13 -0.04 2.99 2.78 1nhaA16 MET 506 H -0.03 0.16 0.14 -0.55 8.47 8.19 1nhaA16 MET 506 HA -0.01 0.30 0.86 -0.75 4.52 4.91 1nhaA16 MET 506 HB2 -0.01 -0.00 0.17 -0.04 2.15 2.26 1nhaA16 MET 506 HB3 -0.01 -0.06 -0.05 -0.04 2.03 1.87 1nhaA16 MET 506 HG2 -0.05 0.01 -0.14 -0.04 2.63 2.41 1nhaA16 MET 506 HG3 -0.04 -0.02 -0.04 -0.04 2.56 2.42 1nhaA16 MET 506 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 1nhaA16 ILE 507 H 0.14 0.78 0.33 -0.55 8.25 8.94 1nhaA16 ILE 507 HA 0.01 0.13 0.97 -0.75 4.18 4.53 1nhaA16 ILE 507 HB -0.07 0.02 0.02 -0.04 1.89 1.81 1nhaA16 ILE 507 HG12 -0.03 0.04 -0.23 -0.04 1.49 1.23 1nhaA16 ILE 507 HG13 0.02 0.02 -0.46 -0.04 1.21 0.74 1nhaA16 ILE 507 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 1nhaA16 ILE 507 HD13 -0.15 0.01 -0.13 -0.04 0.88 0.57 1nhaA16 ASN 508 H 0.01 0.20 0.12 -0.55 8.53 8.31 1nhaA16 ASN 508 HA 0.01 0.04 0.31 -0.75 4.76 4.37 1nhaA16 ASN 508 HB2 0.01 -0.02 -0.14 -0.04 2.88 2.69 1nhaA16 ASN 508 HB3 0.05 0.16 0.09 -0.04 2.79 3.06 1nhaA16 ASN 508 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 1nhaA16 ASN 508 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1nhaA16 ASP 509 H 0.02 0.06 -0.23 -0.55 8.40 7.69 1nhaA16 ASP 509 HA 0.00 -0.01 0.19 -0.75 4.63 4.06 1nhaA16 ASP 509 HB2 0.01 0.26 -0.06 -0.04 2.71 2.88 1nhaA16 ASP 509 HB3 0.00 -0.02 0.19 -0.04 2.70 2.83 1nhaA16 LYS 510 H 0.04 0.08 -0.52 -0.55 8.42 7.46 1nhaA16 LYS 510 HA -0.04 0.11 0.77 -0.75 4.32 4.41 1nhaA16 LYS 510 HB2 0.19 0.22 -0.03 -0.04 1.87 2.21 1nhaA16 LYS 510 HB3 -0.13 -0.10 0.01 -0.04 1.79 1.53 1nhaA16 LYS 510 HG2 0.04 0.26 -0.57 -0.04 1.46 1.16 1nhaA16 LYS 510 HG3 0.07 -0.06 -0.07 -0.04 1.46 1.35 1nhaA16 LYS 510 HD2 -0.03 -0.14 0.05 -0.04 1.69 1.54 1nhaA16 LYS 510 HD3 -0.01 0.23 0.18 -0.04 1.68 2.04 1nhaA16 LYS 510 HE2 0.01 0.08 -0.00 -0.04 2.99 3.04 1nhaA16 LYS 510 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.90 1nhaA16 MET 511 H -0.15 0.13 0.14 -0.55 8.47 8.05 1nhaA16 MET 511 HA -0.16 0.14 0.75 -0.75 4.52 4.50 1nhaA16 MET 511 HB2 -0.13 -0.09 0.20 -0.04 2.15 2.09 1nhaA16 MET 511 HB3 -0.28 0.07 0.01 -0.04 2.03 1.78 1nhaA16 MET 511 HG2 -0.10 0.04 -0.08 -0.04 2.63 2.45 1nhaA16 MET 511 HG3 -0.07 -0.03 -0.03 -0.04 2.56 2.39 1nhaA16 MET 511 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1nhaA16 HIS 512 H -0.16 0.60 0.39 -0.55 8.41 8.70 1nhaA16 HIS 512 HA -0.06 0.20 1.00 -0.75 4.63 5.01 1nhaA16 HIS 512 HB2 -0.07 0.05 0.03 -0.04 3.26 3.23 1nhaA16 HIS 512 HB3 -0.02 -0.00 -0.14 -0.04 3.20 3.00 1nhaA16 HIS 512 HD2 0.03 -0.13 -0.50 -0.04 6.97 6.32 1nhaA16 HIS 512 HE1 -0.01 0.09 -0.13 -0.04 7.75 7.66 1nhaA16 PHE 513 H 0.25 0.86 0.42 -0.55 8.34 9.32 1nhaA16 PHE 513 HA 0.05 0.42 1.07 -0.75 4.62 5.40 1nhaA16 PHE 513 HB2 0.04 -0.08 0.08 -0.04 3.15 3.15 1nhaA16 PHE 513 HB3 0.04 0.04 -0.06 -0.04 3.06 3.04 1nhaA16 PHE 513 HD2 0.01 0.13 -0.15 -0.04 7.28 7.23 1nhaA16 PHE 513 HE2 -0.01 -0.06 -0.08 -0.04 7.38 7.20 1nhaA16 PHE 513 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 1nhaA16 SER 514 H 0.13 0.41 0.14 -0.55 8.46 8.60 1nhaA16 SER 514 HA 0.10 0.24 0.90 -0.75 4.49 4.98 1nhaA16 SER 514 HB2 0.05 -0.04 -0.05 -0.04 3.95 3.87 1nhaA16 SER 514 HB3 0.04 0.08 -0.08 -0.04 3.93 3.94 1nhaA16 LEU 515 H 0.06 0.43 -0.03 -0.55 8.37 8.29 1nhaA16 LEU 515 HA 0.05 0.12 0.86 -0.75 4.35 4.62 1nhaA16 LEU 515 HB2 0.06 -0.01 -0.14 -0.04 1.64 1.51 1nhaA16 LEU 515 HB3 0.04 -0.00 -0.16 -0.04 1.64 1.48 1nhaA16 LEU 515 HG 0.08 -0.00 -0.35 -0.04 1.64 1.32 1nhaA16 LEU 515 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 1nhaA16 LEU 515 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1nhaA16 LYS 516 H 0.03 0.20 0.02 -0.55 8.42 8.12 1nhaA16 LYS 516 HA 0.02 0.24 0.95 -0.75 4.32 4.78 1nhaA16 LYS 516 HB2 0.02 -0.00 0.16 -0.04 1.87 2.00 1nhaA16 LYS 516 HB3 0.01 0.00 0.04 -0.04 1.79 1.81 1nhaA16 LYS 516 HG2 0.02 0.13 -0.11 -0.04 1.46 1.45 1nhaA16 LYS 516 HG3 0.02 -0.07 -0.31 -0.04 1.46 1.06 1nhaA16 LYS 516 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 1nhaA16 LYS 516 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1nhaA16 LYS 516 HE2 0.01 0.04 -0.06 -0.04 2.99 2.95 1nhaA16 LYS 516 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.85 1nhaA16 GLU 517 H 0.01 0.25 -0.07 -0.55 8.60 8.25 1nhaA16 GLU 517 HA 0.01 0.10 0.19 -0.75 4.29 3.84 1nhaA16 GLU 517 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 1nhaA16 GLU 517 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1nhaA16 GLU 517 HG2 0.00 0.04 0.06 -0.04 2.34 2.41 1nhaA16 GLU 517 HG3 0.00 0.00 0.02 -0.04 2.34 2.32