============================================================================= 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 -2.883 -5.809 -1.967 -99.200 -91.000 PHE 27 1.000 -4.871 -0.280 -1.414 -99.200 -91.000 HIS 62 0.900 11.195 -0.872 -5.882 -99.200 -91.000 PHE 63 1.000 7.103 2.722 0.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhaA4 ASP 451 HA 0.00 -0.06 0.22 -0.75 4.63 4.05 1nhaA4 ASP 451 HB2 0.00 -0.04 0.01 -0.04 2.71 2.65 1nhaA4 ASP 451 HB3 0.00 0.02 -0.08 -0.04 2.70 2.60 1nhaA4 VAL 452 H 0.00 0.17 0.12 -0.55 8.24 7.99 1nhaA4 VAL 452 HA 0.00 0.16 0.93 -0.75 4.13 4.47 1nhaA4 VAL 452 HB -0.00 0.03 0.02 -0.04 2.12 2.12 1nhaA4 VAL 452 HG13 -0.00 -0.04 0.13 -0.04 0.97 1.02 1nhaA4 VAL 452 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.84 1nhaA4 GLN 453 H 0.01 0.20 0.17 -0.55 8.47 8.30 1nhaA4 GLN 453 HA 0.02 0.18 0.86 -0.75 4.36 4.67 1nhaA4 GLN 453 HB2 0.02 0.00 -0.04 -0.04 2.15 2.09 1nhaA4 GLN 453 HB3 0.02 -0.01 0.06 -0.04 2.02 2.06 1nhaA4 GLN 453 HG2 0.01 0.03 -0.12 -0.04 2.40 2.29 1nhaA4 GLN 453 HG3 0.01 0.01 -0.51 -0.04 2.39 1.86 1nhaA4 GLN 453 HE21 0.01 0.01 -0.09 -0.04 6.97 6.86 1nhaA4 GLN 453 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 1nhaA4 VAL 454 H 0.04 0.14 0.12 -0.55 8.24 7.99 1nhaA4 VAL 454 HA 0.07 0.10 0.64 -0.75 4.13 4.18 1nhaA4 VAL 454 HB 0.09 0.00 0.03 -0.04 2.12 2.20 1nhaA4 VAL 454 HG13 0.27 0.02 -0.12 -0.04 0.97 1.09 1nhaA4 VAL 454 HG23 0.14 0.02 -0.03 -0.04 0.95 1.04 1nhaA4 THR 455 H 0.08 0.17 0.19 -0.55 8.28 8.17 1nhaA4 THR 455 HA 0.04 0.26 0.94 -0.75 4.39 4.88 1nhaA4 THR 455 HB 0.04 -0.07 0.12 -0.04 4.32 4.37 1nhaA4 THR 455 HG23 0.03 -0.03 0.05 -0.04 1.22 1.23 1nhaA4 GLU 456 H 0.04 0.26 0.16 -0.55 8.60 8.51 1nhaA4 GLU 456 HA 0.05 0.11 0.37 -0.75 4.29 4.06 1nhaA4 GLU 456 HB2 0.02 -0.02 0.09 -0.04 2.09 2.15 1nhaA4 GLU 456 HB3 0.03 0.10 0.02 -0.04 1.99 2.09 1nhaA4 GLU 456 HG2 0.01 0.10 0.06 -0.04 2.34 2.47 1nhaA4 GLU 456 HG3 0.02 -0.05 0.10 -0.04 2.34 2.37 1nhaA4 ASP 457 H 0.04 0.09 -0.18 -0.55 8.40 7.79 1nhaA4 ASP 457 HA 0.03 0.13 0.37 -0.75 4.63 4.41 1nhaA4 ASP 457 HB2 0.02 -0.04 0.03 -0.04 2.71 2.68 1nhaA4 ASP 457 HB3 0.01 0.07 -0.02 -0.04 2.70 2.72 1nhaA4 ALA 458 H 0.06 0.10 -0.36 -0.55 8.40 7.66 1nhaA4 ALA 458 HA 0.02 0.08 0.39 -0.75 4.34 4.07 1nhaA4 ALA 458 HB3 0.11 0.04 0.10 -0.04 1.41 1.62 1nhaA4 VAL 459 H 0.17 0.29 -0.26 -0.55 8.24 7.89 1nhaA4 VAL 459 HA 0.47 0.05 0.42 -0.75 4.13 4.31 1nhaA4 VAL 459 HB 0.09 0.16 0.08 -0.04 2.12 2.41 1nhaA4 VAL 459 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1nhaA4 VAL 459 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.01 1nhaA4 ARG 460 H 0.09 0.44 -0.19 -0.55 8.46 8.24 1nhaA4 ARG 460 HA 0.07 0.02 0.35 -0.75 4.34 4.02 1nhaA4 ARG 460 HB2 0.03 0.15 0.12 -0.04 1.90 2.16 1nhaA4 ARG 460 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 1nhaA4 ARG 460 HG2 0.04 0.00 -0.02 -0.04 1.67 1.65 1nhaA4 ARG 460 HG3 0.04 0.22 0.03 -0.04 1.67 1.93 1nhaA4 ARG 460 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 1nhaA4 ARG 460 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 1nhaA4 ARG 461 H 0.02 0.38 -0.35 -0.55 8.46 7.95 1nhaA4 ARG 461 HA -0.05 0.03 0.36 -0.75 4.34 3.92 1nhaA4 ARG 461 HB2 -0.30 0.20 0.13 -0.04 1.90 1.90 1nhaA4 ARG 461 HB3 -0.22 -0.03 0.02 -0.04 1.80 1.53 1nhaA4 ARG 461 HG2 -0.06 -0.04 0.02 -0.04 1.67 1.55 1nhaA4 ARG 461 HG3 -0.05 0.27 0.09 -0.04 1.67 1.95 1nhaA4 ARG 461 HD2 -0.12 -0.01 -0.00 -0.04 3.22 3.05 1nhaA4 ARG 461 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.02 1nhaA4 TYR 462 H 0.08 0.30 -0.27 -0.55 8.29 7.85 1nhaA4 TYR 462 HA 0.05 0.05 0.48 -0.75 4.56 4.38 1nhaA4 TYR 462 HB2 0.10 0.12 0.17 -0.04 3.06 3.40 1nhaA4 TYR 462 HB3 0.09 -0.01 0.02 -0.04 2.98 3.03 1nhaA4 TYR 462 HD2 0.10 0.02 0.07 -0.04 7.15 7.30 1nhaA4 TYR 462 HE2 -0.02 -0.06 -0.07 -0.04 6.85 6.66 1nhaA4 LEU 463 H 0.18 0.44 -0.05 -0.55 8.37 8.40 1nhaA4 LEU 463 HA 0.13 0.20 0.43 -0.75 4.35 4.36 1nhaA4 LEU 463 HB2 0.09 0.04 0.07 -0.04 1.64 1.80 1nhaA4 LEU 463 HB3 0.10 -0.22 -0.05 -0.04 1.64 1.43 1nhaA4 LEU 463 HG 0.12 0.03 -0.00 -0.04 1.64 1.75 1nhaA4 LEU 463 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.74 1nhaA4 LEU 463 HD23 0.15 -0.04 -0.13 -0.04 0.89 0.83 1nhaA4 THR 464 H 0.06 0.63 -0.21 -0.55 8.28 8.21 1nhaA4 THR 464 HA 0.03 0.10 0.42 -0.75 4.39 4.19 1nhaA4 THR 464 HB 0.01 -0.08 0.01 -0.04 4.32 4.21 1nhaA4 THR 464 HG23 0.02 -0.09 -0.07 -0.04 1.22 1.04 1nhaA4 ARG 465 H 0.04 0.23 -0.51 -0.55 8.46 7.67 1nhaA4 ARG 465 HA 0.01 0.00 0.54 -0.75 4.34 4.15 1nhaA4 ARG 465 HB2 -0.00 0.04 0.15 -0.04 1.90 2.05 1nhaA4 ARG 465 HB3 0.05 0.07 0.24 -0.04 1.80 2.12 1nhaA4 ARG 465 HG2 0.02 -0.06 0.01 -0.04 1.67 1.60 1nhaA4 ARG 465 HG3 0.02 0.01 -0.18 -0.04 1.67 1.48 1nhaA4 ARG 465 HD2 0.00 0.03 0.06 -0.04 3.22 3.27 1nhaA4 ARG 465 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1nhaA4 LYS 466 H 0.07 0.47 0.11 -0.55 8.42 8.52 1nhaA4 LYS 466 HA 0.03 0.15 0.71 -0.75 4.32 4.46 1nhaA4 LYS 466 HB2 0.03 -0.03 -0.20 -0.04 1.87 1.64 1nhaA4 LYS 466 HB3 0.06 -0.05 -0.01 -0.04 1.79 1.74 1nhaA4 LYS 466 HG2 0.02 0.12 -0.03 -0.04 1.46 1.52 1nhaA4 LYS 466 HG3 0.01 -0.01 0.09 -0.04 1.46 1.51 1nhaA4 LYS 466 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1nhaA4 LYS 466 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1nhaA4 LYS 466 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1nhaA4 LYS 466 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1nhaA4 PRO 467 HA 0.10 0.30 0.48 -0.51 4.44 4.81 1nhaA4 PRO 467 HB2 -0.04 -0.06 -0.04 -0.04 2.28 2.10 1nhaA4 PRO 467 HB3 0.06 -0.03 -0.21 -0.04 2.02 1.80 1nhaA4 PRO 467 HG2 -0.05 -0.02 0.00 -0.04 2.03 1.92 1nhaA4 PRO 467 HG3 0.01 0.05 -0.02 -0.04 2.03 2.04 1nhaA4 PRO 467 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 1nhaA4 PRO 467 HD3 0.01 0.21 0.15 -0.04 3.65 3.99 1nhaA4 MET 468 H 0.19 0.64 0.42 -0.55 8.47 9.17 1nhaA4 MET 468 HA 0.18 0.13 0.91 -0.75 4.52 4.99 1nhaA4 MET 468 HB2 0.12 0.00 0.03 -0.04 2.15 2.26 1nhaA4 MET 468 HB3 0.09 -0.11 0.02 -0.04 2.03 2.00 1nhaA4 MET 468 HG2 0.11 0.01 -0.12 -0.04 2.63 2.58 1nhaA4 MET 468 HG3 0.12 0.42 -0.28 -0.04 2.56 2.79 1nhaA4 MET 468 HE3 0.04 -0.03 -0.13 -0.04 2.10 1.95 1nhaA4 THR 469 H 0.13 0.11 0.19 -0.55 8.28 8.16 1nhaA4 THR 469 HA 0.31 0.24 0.81 -0.75 4.39 4.99 1nhaA4 THR 469 HB 0.01 -0.03 0.25 -0.04 4.32 4.50 1nhaA4 THR 469 HG23 -0.22 0.05 0.06 -0.04 1.22 1.06 1nhaA4 THR 470 H 0.25 0.24 0.18 -0.55 8.28 8.41 1nhaA4 THR 470 HA -0.15 0.15 0.39 -0.75 4.39 4.03 1nhaA4 THR 470 HB -0.06 0.05 0.02 -0.04 4.32 4.29 1nhaA4 THR 470 HG23 0.02 0.04 0.04 -0.04 1.22 1.28 1nhaA4 LYS 471 H 0.01 0.12 -0.05 -0.55 8.42 7.94 1nhaA4 LYS 471 HA -0.03 0.11 0.41 -0.75 4.32 4.06 1nhaA4 LYS 471 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 1nhaA4 LYS 471 HB3 0.00 -0.00 0.05 -0.04 1.79 1.79 1nhaA4 LYS 471 HG2 -0.00 -0.00 -0.14 -0.04 1.46 1.28 1nhaA4 LYS 471 HG3 -0.01 0.01 0.04 -0.04 1.46 1.47 1nhaA4 LYS 471 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1nhaA4 LYS 471 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1nhaA4 LYS 471 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1nhaA4 LYS 471 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1nhaA4 ASP 472 H 0.01 0.03 -0.40 -0.55 8.40 7.50 1nhaA4 ASP 472 HA 0.02 0.06 0.37 -0.75 4.63 4.33 1nhaA4 ASP 472 HB2 0.05 0.17 0.13 -0.04 2.71 3.02 1nhaA4 ASP 472 HB3 0.04 0.09 0.05 -0.04 2.70 2.84 1nhaA4 LEU 473 H -0.05 0.38 -0.43 -0.55 8.37 7.72 1nhaA4 LEU 473 HA -0.09 0.05 0.35 -0.75 4.35 3.90 1nhaA4 LEU 473 HB2 -0.23 0.18 0.12 -0.04 1.64 1.67 1nhaA4 LEU 473 HB3 -0.50 -0.06 0.01 -0.04 1.64 1.05 1nhaA4 LEU 473 HG -0.14 0.22 0.06 -0.04 1.64 1.75 1nhaA4 LEU 473 HD13 -0.34 -0.02 -0.03 -0.04 0.93 0.50 1nhaA4 LEU 473 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 1nhaA4 LEU 474 H -0.06 0.35 -0.27 -0.55 8.37 7.84 1nhaA4 LEU 474 HA 0.01 0.04 0.34 -0.75 4.35 3.99 1nhaA4 LEU 474 HB2 -0.01 0.17 0.10 -0.04 1.64 1.86 1nhaA4 LEU 474 HB3 -0.00 -0.03 -0.00 -0.04 1.64 1.57 1nhaA4 LEU 474 HG -0.06 0.09 0.08 -0.04 1.64 1.70 1nhaA4 LEU 474 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1nhaA4 LEU 474 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1nhaA4 LYS 475 H 0.01 0.31 -0.29 -0.55 8.42 7.90 1nhaA4 LYS 475 HA 0.02 0.02 0.38 -0.75 4.32 3.98 1nhaA4 LYS 475 HB2 0.01 -0.04 0.11 -0.04 1.87 1.92 1nhaA4 LYS 475 HB3 0.02 0.20 0.13 -0.04 1.79 2.10 1nhaA4 LYS 475 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1nhaA4 LYS 475 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1nhaA4 LYS 475 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1nhaA4 LYS 475 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 1nhaA4 LYS 475 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1nhaA4 LYS 475 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1nhaA4 LYS 476 H 0.05 0.34 -0.37 -0.55 8.42 7.88 1nhaA4 LYS 476 HA -0.01 0.14 0.74 -0.75 4.32 4.43 1nhaA4 LYS 476 HB2 -0.04 0.08 0.06 -0.04 1.87 1.93 1nhaA4 LYS 476 HB3 -0.21 -0.03 0.06 -0.04 1.79 1.57 1nhaA4 LYS 476 HG2 -0.00 0.09 -0.02 -0.04 1.46 1.49 1nhaA4 LYS 476 HG3 -0.06 0.00 -0.02 -0.04 1.46 1.34 1nhaA4 LYS 476 HD2 0.05 -0.01 0.00 -0.04 1.69 1.69 1nhaA4 LYS 476 HD3 0.02 0.02 -0.17 -0.04 1.68 1.51 1nhaA4 LYS 476 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 1nhaA4 LYS 476 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 1nhaA4 PHE 477 H 0.22 0.43 -0.09 -0.55 8.34 8.35 1nhaA4 PHE 477 HA -0.07 0.09 0.71 -0.75 4.62 4.60 1nhaA4 PHE 477 HB2 -0.08 0.11 0.06 -0.04 3.15 3.19 1nhaA4 PHE 477 HB3 -0.06 -0.08 0.17 -0.04 3.06 3.04 1nhaA4 PHE 477 HD2 -0.14 0.04 -0.02 -0.04 7.28 7.12 1nhaA4 PHE 477 HE2 -0.27 -0.03 -0.05 -0.04 7.38 6.99 1nhaA4 PHE 477 HZ -0.02 -0.04 -0.09 -0.04 7.32 7.12 1nhaA4 GLN 478 H 0.04 0.09 -0.62 -0.55 8.47 7.43 1nhaA4 GLN 478 HA 0.03 0.15 0.94 -0.75 4.36 4.73 1nhaA4 GLN 478 HB2 0.02 -0.08 0.06 -0.04 2.15 2.10 1nhaA4 GLN 478 HB3 0.03 0.10 0.01 -0.04 2.02 2.12 1nhaA4 GLN 478 HG2 0.02 0.12 0.08 -0.04 2.40 2.59 1nhaA4 GLN 478 HG3 0.01 -0.01 -0.10 -0.04 2.39 2.25 1nhaA4 GLN 478 HE21 0.01 0.01 -0.06 -0.04 6.97 6.88 1nhaA4 GLN 478 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 1nhaA4 THR 479 H -0.00 0.12 -0.10 -0.55 8.28 7.75 1nhaA4 THR 479 HA -0.00 0.20 0.76 -0.75 4.39 4.59 1nhaA4 THR 479 HB -0.00 -0.01 0.20 -0.04 4.32 4.46 1nhaA4 THR 479 HG23 0.00 0.03 -0.01 -0.04 1.22 1.21 1nhaA4 LYS 480 H -0.03 0.07 -0.67 -0.55 8.42 7.24 1nhaA4 LYS 480 HA -0.05 0.21 0.72 -0.75 4.32 4.45 1nhaA4 LYS 480 HB2 -0.08 0.01 -0.06 -0.04 1.87 1.70 1nhaA4 LYS 480 HB3 -0.10 -0.09 0.05 -0.04 1.79 1.62 1nhaA4 LYS 480 HG2 -0.14 0.04 -0.00 -0.04 1.46 1.31 1nhaA4 LYS 480 HG3 -0.17 0.14 0.05 -0.04 1.46 1.43 1nhaA4 LYS 480 HD2 -0.50 -0.04 0.01 -0.04 1.69 1.12 1nhaA4 LYS 480 HD3 -0.33 -0.05 -0.01 -0.04 1.68 1.24 1nhaA4 LYS 480 HE2 -0.44 0.14 -0.03 -0.04 2.99 2.62 1nhaA4 LYS 480 HE3 -1.62 -0.07 -0.21 -0.04 2.99 1.06 1nhaA4 LYS 481 H -0.04 0.19 0.08 -0.55 8.42 8.10 1nhaA4 LYS 481 HA -0.01 0.21 0.69 -0.75 4.32 4.46 1nhaA4 LYS 481 HB2 -0.01 0.03 0.16 -0.04 1.87 2.01 1nhaA4 LYS 481 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 1nhaA4 LYS 481 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.25 1nhaA4 LYS 481 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1nhaA4 LYS 481 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1nhaA4 LYS 481 HD3 -0.02 -0.04 0.07 -0.04 1.68 1.65 1nhaA4 LYS 481 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1nhaA4 LYS 481 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1nhaA4 THR 482 H -0.03 0.10 -0.60 -0.55 8.28 7.20 1nhaA4 THR 482 HA -0.01 0.12 0.38 -0.75 4.39 4.12 1nhaA4 THR 482 HB 0.00 0.06 -0.08 -0.04 4.32 4.27 1nhaA4 THR 482 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 1nhaA4 GLY 483 H -0.00 0.12 -0.24 -0.55 8.43 7.76 1nhaA4 GLY 483 HA2 0.00 0.03 0.21 -0.51 4.01 3.74 1nhaA4 GLY 483 HA3 0.00 0.15 0.44 -0.51 4.01 4.09 1nhaA4 LEU 484 H 0.01 0.02 -0.17 -0.55 8.37 7.68 1nhaA4 LEU 484 HA 0.01 0.18 0.87 -0.75 4.35 4.66 1nhaA4 LEU 484 HB2 0.03 -0.01 -0.04 -0.04 1.64 1.58 1nhaA4 LEU 484 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.53 1nhaA4 LEU 484 HG 0.01 0.03 -0.37 -0.04 1.64 1.27 1nhaA4 LEU 484 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 1nhaA4 LEU 484 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 1nhaA4 SER 485 H 0.01 0.13 0.15 -0.55 8.46 8.20 1nhaA4 SER 485 HA 0.01 0.18 0.44 -0.75 4.49 4.37 1nhaA4 SER 485 HB2 0.00 0.15 0.15 -0.04 3.95 4.22 1nhaA4 SER 485 HB3 0.00 -0.14 0.13 -0.04 3.93 3.88 1nhaA4 SER 486 H 0.01 0.21 0.21 -0.55 8.46 8.33 1nhaA4 SER 486 HA 0.01 0.19 0.43 -0.75 4.49 4.38 1nhaA4 SER 486 HB2 0.01 0.09 0.17 -0.04 3.95 4.18 1nhaA4 SER 486 HB3 0.00 -0.04 0.12 -0.04 3.93 3.97 1nhaA4 GLU 487 H 0.00 0.08 -0.14 -0.55 8.60 7.99 1nhaA4 GLU 487 HA -0.01 0.13 0.44 -0.75 4.29 4.10 1nhaA4 GLU 487 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 1nhaA4 GLU 487 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1nhaA4 GLU 487 HG2 -0.01 -0.00 -0.15 -0.04 2.34 2.14 1nhaA4 GLU 487 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1nhaA4 GLN 488 H 0.00 0.05 -0.28 -0.55 8.47 7.69 1nhaA4 GLN 488 HA -0.00 0.07 0.41 -0.75 4.36 4.09 1nhaA4 GLN 488 HB2 0.01 0.09 0.08 -0.04 2.15 2.29 1nhaA4 GLN 488 HB3 0.01 0.05 0.03 -0.04 2.02 2.06 1nhaA4 GLN 488 HG2 0.00 0.05 0.04 -0.04 2.40 2.45 1nhaA4 GLN 488 HG3 0.00 -0.10 0.07 -0.04 2.39 2.32 1nhaA4 GLN 488 HE21 0.01 0.08 0.04 -0.04 6.97 7.06 1nhaA4 GLN 488 HE22 0.01 0.01 0.03 -0.04 7.69 7.69 1nhaA4 THR 489 H 0.01 0.50 -0.30 -0.55 8.28 7.94 1nhaA4 THR 489 HA 0.04 0.01 0.37 -0.75 4.39 4.04 1nhaA4 THR 489 HB 0.02 0.12 0.11 -0.04 4.32 4.53 1nhaA4 THR 489 HG23 0.10 0.01 -0.00 -0.04 1.22 1.28 1nhaA4 VAL 490 H -0.02 0.39 -0.27 -0.55 8.24 7.79 1nhaA4 VAL 490 HA -0.08 0.03 0.42 -0.75 4.13 3.75 1nhaA4 VAL 490 HB -0.03 0.11 0.14 -0.04 2.12 2.30 1nhaA4 VAL 490 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.83 1nhaA4 VAL 490 HG23 -0.03 -0.00 0.07 -0.04 0.95 0.95 1nhaA4 ASN 491 H -0.02 0.44 -0.12 -0.55 8.53 8.28 1nhaA4 ASN 491 HA -0.03 0.04 0.41 -0.75 4.76 4.43 1nhaA4 ASN 491 HB2 -0.01 0.04 0.13 -0.04 2.88 2.99 1nhaA4 ASN 491 HB3 -0.01 0.07 0.13 -0.04 2.79 2.94 1nhaA4 ASN 491 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.92 1nhaA4 ASN 491 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 1nhaA4 VAL 492 H -0.02 0.58 -0.17 -0.55 8.24 8.09 1nhaA4 VAL 492 HA -0.01 0.04 0.47 -0.75 4.13 3.88 1nhaA4 VAL 492 HB 0.01 0.08 0.12 -0.04 2.12 2.30 1nhaA4 VAL 492 HG13 0.03 -0.03 0.00 -0.04 0.97 0.92 1nhaA4 VAL 492 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 1nhaA4 LEU 493 H -0.07 0.65 -0.12 -0.55 8.37 8.29 1nhaA4 LEU 493 HA -0.14 -0.03 0.40 -0.75 4.35 3.82 1nhaA4 LEU 493 HB2 -0.16 0.12 0.21 -0.04 1.64 1.77 1nhaA4 LEU 493 HB3 -0.26 -0.05 -0.01 -0.04 1.64 1.28 1nhaA4 LEU 493 HG -0.23 0.03 0.07 -0.04 1.64 1.47 1nhaA4 LEU 493 HD13 -0.32 -0.02 -0.19 -0.04 0.93 0.36 1nhaA4 LEU 493 HD23 -0.93 -0.03 -0.02 -0.04 0.89 -0.13 1nhaA4 ALA 494 H -0.08 0.59 -0.21 -0.55 8.40 8.15 1nhaA4 ALA 494 HA -0.09 0.02 0.38 -0.75 4.34 3.90 1nhaA4 ALA 494 HB3 -0.05 0.04 0.09 -0.04 1.41 1.46 1nhaA4 GLN 495 H -0.04 0.37 -0.28 -0.55 8.47 7.97 1nhaA4 GLN 495 HA -0.02 0.07 0.54 -0.75 4.36 4.19 1nhaA4 GLN 495 HB2 -0.02 0.08 0.20 -0.04 2.15 2.37 1nhaA4 GLN 495 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 1nhaA4 GLN 495 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1nhaA4 GLN 495 HG3 -0.02 0.20 0.11 -0.04 2.39 2.64 1nhaA4 GLN 495 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1nhaA4 GLN 495 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1nhaA4 ILE 496 H -0.04 0.74 0.04 -0.55 8.25 8.45 1nhaA4 ILE 496 HA -0.01 0.03 0.46 -0.75 4.18 3.91 1nhaA4 ILE 496 HB -0.01 0.14 0.07 -0.04 1.89 2.05 1nhaA4 ILE 496 HG12 0.03 -0.05 -0.20 -0.04 1.49 1.22 1nhaA4 ILE 496 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 1nhaA4 ILE 496 HG23 -0.05 0.00 -0.08 -0.04 0.93 0.77 1nhaA4 ILE 496 HD13 0.05 -0.02 -0.41 -0.04 0.88 0.46 1nhaA4 LEU 497 H -0.08 0.78 -0.05 -0.55 8.37 8.47 1nhaA4 LEU 497 HA -0.08 -0.01 0.41 -0.75 4.35 3.92 1nhaA4 LEU 497 HB2 -0.14 0.10 0.10 -0.04 1.64 1.66 1nhaA4 LEU 497 HB3 -0.19 -0.05 -0.00 -0.04 1.64 1.36 1nhaA4 LEU 497 HG -0.18 -0.02 0.11 -0.04 1.64 1.51 1nhaA4 LEU 497 HD13 -0.28 -0.04 -0.15 -0.04 0.93 0.42 1nhaA4 LEU 497 HD23 -0.22 -0.02 -0.03 -0.04 0.89 0.58 1nhaA4 LYS 498 H -0.05 0.28 -0.51 -0.55 8.42 7.59 1nhaA4 LYS 498 HA -0.02 0.02 0.40 -0.75 4.32 3.96 1nhaA4 LYS 498 HB2 -0.03 0.21 0.23 -0.04 1.87 2.24 1nhaA4 LYS 498 HB3 -0.02 0.10 0.20 -0.04 1.79 2.03 1nhaA4 LYS 498 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1nhaA4 LYS 498 HG3 -0.01 0.00 -0.18 -0.04 1.46 1.24 1nhaA4 LYS 498 HD2 -0.01 0.00 0.07 -0.04 1.69 1.72 1nhaA4 LYS 498 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1nhaA4 LYS 498 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1nhaA4 LYS 498 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1nhaA4 ARG 499 H -0.02 0.36 -0.16 -0.55 8.46 8.09 1nhaA4 ARG 499 HA -0.00 0.06 0.44 -0.75 4.34 4.08 1nhaA4 ARG 499 HB2 -0.00 0.06 0.12 -0.04 1.90 2.03 1nhaA4 ARG 499 HB3 0.00 -0.04 0.04 -0.04 1.80 1.76 1nhaA4 ARG 499 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1nhaA4 ARG 499 HG3 -0.01 0.13 0.10 -0.04 1.67 1.86 1nhaA4 ARG 499 HD2 0.00 -0.03 0.02 -0.04 3.22 3.18 1nhaA4 ARG 499 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1nhaA4 LEU 500 H -0.01 0.27 -0.38 -0.55 8.37 7.70 1nhaA4 LEU 500 HA 0.01 -0.05 0.32 -0.75 4.35 3.87 1nhaA4 LEU 500 HB2 -0.01 0.00 0.10 -0.04 1.64 1.69 1nhaA4 LEU 500 HB3 -0.02 0.19 0.11 -0.04 1.64 1.87 1nhaA4 LEU 500 HG 0.02 0.04 -0.18 -0.04 1.64 1.48 1nhaA4 LEU 500 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.84 1nhaA4 LEU 500 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.70 1nhaA4 ASN 501 H 0.00 0.32 -0.41 -0.55 8.53 7.90 1nhaA4 ASN 501 HA 0.03 0.02 0.30 -0.75 4.76 4.35 1nhaA4 ASN 501 HB2 0.02 0.16 -0.34 -0.04 2.88 2.68 1nhaA4 ASN 501 HB3 0.03 -0.10 0.22 -0.04 2.79 2.89 1nhaA4 ASN 501 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 1nhaA4 ASN 501 HD22 0.01 -0.07 0.01 -0.04 7.74 7.66 1nhaA4 PRO 502 HA 0.08 0.04 0.33 -0.51 4.44 4.39 1nhaA4 PRO 502 HB2 0.30 0.06 -0.08 -0.04 2.28 2.52 1nhaA4 PRO 502 HB3 0.06 -0.03 -0.06 -0.04 2.02 1.96 1nhaA4 PRO 502 HG2 0.11 -0.00 -0.04 -0.04 2.03 2.06 1nhaA4 PRO 502 HG3 -0.13 -0.03 -0.02 -0.04 2.03 1.81 1nhaA4 PRO 502 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 1nhaA4 PRO 502 HD3 -0.01 0.08 -0.02 -0.04 3.65 3.66 1nhaA4 GLU 503 H 0.11 0.20 0.18 -0.55 8.60 8.55 1nhaA4 GLU 503 HA 0.06 0.14 0.68 -0.75 4.29 4.41 1nhaA4 GLU 503 HB2 0.05 0.19 0.19 -0.04 2.09 2.47 1nhaA4 GLU 503 HB3 0.02 -0.03 0.12 -0.04 1.99 2.07 1nhaA4 GLU 503 HG2 0.05 0.01 0.12 -0.04 2.34 2.47 1nhaA4 GLU 503 HG3 0.03 -0.03 0.07 -0.04 2.34 2.36 1nhaA4 ARG 504 H -0.01 0.16 0.20 -0.55 8.46 8.26 1nhaA4 ARG 504 HA -0.29 0.31 1.02 -0.75 4.34 4.63 1nhaA4 ARG 504 HB2 -0.07 -0.02 0.10 -0.04 1.90 1.86 1nhaA4 ARG 504 HB3 -0.19 -0.05 -0.02 -0.04 1.80 1.50 1nhaA4 ARG 504 HG2 -0.11 -0.04 -0.07 -0.04 1.67 1.41 1nhaA4 ARG 504 HG3 -0.28 0.08 -0.23 -0.04 1.67 1.20 1nhaA4 ARG 504 HD2 0.04 -0.07 -0.13 -0.04 3.22 3.02 1nhaA4 ARG 504 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 1nhaA4 LYS 505 H -0.16 0.52 0.36 -0.55 8.42 8.58 1nhaA4 LYS 505 HA -0.03 0.15 0.94 -0.75 4.32 4.63 1nhaA4 LYS 505 HB2 0.00 0.07 -0.03 -0.04 1.87 1.87 1nhaA4 LYS 505 HB3 0.01 -0.02 -0.13 -0.04 1.79 1.60 1nhaA4 LYS 505 HG2 -0.01 0.00 -0.10 -0.04 1.46 1.31 1nhaA4 LYS 505 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1nhaA4 LYS 505 HD2 -0.02 0.13 -0.70 -0.04 1.69 1.07 1nhaA4 LYS 505 HD3 0.01 -0.02 -0.29 -0.04 1.68 1.34 1nhaA4 LYS 505 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.85 1nhaA4 LYS 505 HE3 0.00 0.02 -0.07 -0.04 2.99 2.89 1nhaA4 MET 506 H -0.01 0.19 0.10 -0.55 8.47 8.21 1nhaA4 MET 506 HA 0.00 0.32 0.83 -0.75 4.52 4.92 1nhaA4 MET 506 HB2 -0.01 0.01 0.20 -0.04 2.15 2.31 1nhaA4 MET 506 HB3 -0.01 -0.05 0.00 -0.04 2.03 1.94 1nhaA4 MET 506 HG2 -0.04 0.03 -0.15 -0.04 2.63 2.43 1nhaA4 MET 506 HG3 -0.03 -0.00 -0.09 -0.04 2.56 2.39 1nhaA4 MET 506 HE3 -0.02 -0.00 -0.08 -0.04 2.10 1.96 1nhaA4 ILE 507 H 0.15 0.79 0.24 -0.55 8.25 8.89 1nhaA4 ILE 507 HA 0.02 0.13 0.97 -0.75 4.18 4.55 1nhaA4 ILE 507 HB -0.05 0.03 0.02 -0.04 1.89 1.85 1nhaA4 ILE 507 HG12 -0.03 0.06 -0.21 -0.04 1.49 1.26 1nhaA4 ILE 507 HG13 0.03 -0.08 -0.52 -0.04 1.21 0.60 1nhaA4 ILE 507 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.74 1nhaA4 ILE 507 HD13 -0.20 0.01 -0.11 -0.04 0.88 0.53 1nhaA4 ASN 508 H 0.02 0.20 0.12 -0.55 8.53 8.32 1nhaA4 ASN 508 HA 0.02 0.04 0.32 -0.75 4.76 4.38 1nhaA4 ASN 508 HB2 0.03 -0.03 -0.13 -0.04 2.88 2.71 1nhaA4 ASN 508 HB3 0.07 0.17 0.11 -0.04 2.79 3.09 1nhaA4 ASN 508 HD21 0.03 0.01 -0.00 -0.04 7.03 7.02 1nhaA4 ASN 508 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 1nhaA4 ASP 509 H 0.02 0.06 -0.24 -0.55 8.40 7.68 1nhaA4 ASP 509 HA -0.00 -0.01 0.19 -0.75 4.63 4.06 1nhaA4 ASP 509 HB2 0.00 -0.06 -0.13 -0.04 2.71 2.48 1nhaA4 ASP 509 HB3 0.00 0.24 0.04 -0.04 2.70 2.94 1nhaA4 LYS 510 H 0.04 0.09 -0.57 -0.55 8.42 7.43 1nhaA4 LYS 510 HA -0.07 0.12 0.84 -0.75 4.32 4.46 1nhaA4 LYS 510 HB2 0.12 0.24 0.01 -0.04 1.87 2.20 1nhaA4 LYS 510 HB3 -0.22 -0.07 -0.00 -0.04 1.79 1.45 1nhaA4 LYS 510 HG2 -0.03 0.00 -0.05 -0.04 1.46 1.34 1nhaA4 LYS 510 HG3 0.03 0.31 -0.32 -0.04 1.46 1.43 1nhaA4 LYS 510 HD2 -0.02 -0.09 -0.01 -0.04 1.69 1.53 1nhaA4 LYS 510 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1nhaA4 LYS 510 HE2 0.19 0.13 -0.03 -0.04 2.99 3.24 1nhaA4 LYS 510 HE3 0.14 -0.07 -0.03 -0.04 2.99 2.99 1nhaA4 MET 511 H -0.18 0.12 0.14 -0.55 8.47 8.01 1nhaA4 MET 511 HA -0.16 0.27 0.83 -0.75 4.52 4.70 1nhaA4 MET 511 HB2 -0.18 -0.07 0.16 -0.04 2.15 2.02 1nhaA4 MET 511 HB3 -0.32 0.04 -0.01 -0.04 2.03 1.69 1nhaA4 MET 511 HG2 -0.11 0.04 -0.11 -0.04 2.63 2.40 1nhaA4 MET 511 HG3 -0.09 -0.03 -0.06 -0.04 2.56 2.33 1nhaA4 MET 511 HE3 -0.04 0.01 -0.05 -0.04 2.10 1.97 1nhaA4 HIS 512 H -0.12 0.64 0.41 -0.55 8.41 8.79 1nhaA4 HIS 512 HA -0.07 0.10 0.77 -0.75 4.63 4.67 1nhaA4 HIS 512 HB2 -0.06 0.00 -0.02 -0.04 3.26 3.15 1nhaA4 HIS 512 HB3 -0.01 0.02 -0.21 -0.04 3.20 2.96 1nhaA4 HIS 512 HD2 0.02 -0.02 -0.22 -0.04 6.97 6.71 1nhaA4 HIS 512 HE1 -0.01 0.19 -0.09 -0.04 7.75 7.80 1nhaA4 PHE 513 H 0.25 0.56 0.16 -0.55 8.34 8.75 1nhaA4 PHE 513 HA 0.04 0.46 1.04 -0.75 4.62 5.41 1nhaA4 PHE 513 HB2 0.02 0.12 0.22 -0.04 3.15 3.47 1nhaA4 PHE 513 HB3 0.02 -0.02 0.00 -0.04 3.06 3.02 1nhaA4 PHE 513 HD2 -0.01 0.13 -0.00 -0.04 7.28 7.36 1nhaA4 PHE 513 HE2 -0.03 -0.11 -0.05 -0.04 7.38 7.15 1nhaA4 PHE 513 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.16 1nhaA4 SER 514 H 0.12 0.41 0.16 -0.55 8.46 8.60 1nhaA4 SER 514 HA 0.10 0.21 0.82 -0.75 4.49 4.87 1nhaA4 SER 514 HB2 0.06 -0.05 -0.23 -0.04 3.95 3.69 1nhaA4 SER 514 HB3 0.04 -0.05 -0.09 -0.04 3.93 3.79 1nhaA4 LEU 515 H 0.07 0.36 -0.08 -0.55 8.37 8.17 1nhaA4 LEU 515 HA 0.05 0.15 0.90 -0.75 4.35 4.70 1nhaA4 LEU 515 HB2 0.06 -0.01 -0.08 -0.04 1.64 1.57 1nhaA4 LEU 515 HB3 0.04 0.00 -0.13 -0.04 1.64 1.51 1nhaA4 LEU 515 HG 0.07 -0.07 -0.25 -0.04 1.64 1.35 1nhaA4 LEU 515 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 1nhaA4 LEU 515 HD23 0.05 0.03 -0.06 -0.04 0.89 0.86 1nhaA4 LYS 516 H 0.03 0.22 0.04 -0.55 8.42 8.16 1nhaA4 LYS 516 HA 0.02 0.20 0.92 -0.75 4.32 4.70 1nhaA4 LYS 516 HB2 0.02 0.02 0.16 -0.04 1.87 2.02 1nhaA4 LYS 516 HB3 0.01 -0.01 0.03 -0.04 1.79 1.79 1nhaA4 LYS 516 HG2 0.02 0.08 -0.13 -0.04 1.46 1.38 1nhaA4 LYS 516 HG3 0.02 -0.03 -0.40 -0.04 1.46 1.01 1nhaA4 LYS 516 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 1nhaA4 LYS 516 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1nhaA4 LYS 516 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1nhaA4 LYS 516 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1nhaA4 GLU 517 H 0.02 0.23 -0.08 -0.55 8.60 8.22 1nhaA4 GLU 517 HA 0.01 0.11 0.21 -0.75 4.29 3.87 1nhaA4 GLU 517 HB2 0.01 0.01 0.01 -0.04 2.09 2.09 1nhaA4 GLU 517 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 1nhaA4 GLU 517 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1nhaA4 GLU 517 HG3 0.01 0.00 0.01 -0.04 2.34 2.32