============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 8 0.900 21.771 7.890 10.182 -99.200 -91.000 PHE 13 1.000 14.537 -4.573 9.115 -99.200 -91.000 PHE 18 1.000 18.844 -3.500 -1.247 -99.200 -91.000 TYR 25 0.840 32.671 -17.832 -4.775 -99.200 -91.000 TRP 41 1.040 14.556 -16.755 -2.065 -99.200 -91.000 TRP6 41 1.020 15.182 -15.575 -0.118 -99.200 -91.000 PHE 42 1.000 19.269 -12.200 -0.857 -99.200 -91.000 HIS 45 0.900 11.735 -14.236 0.339 -99.200 -91.000 TYR 47 0.840 6.085 -6.817 -4.261 -99.200 -91.000 HIS 55 0.900 -1.324 -4.303 6.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nauA1 LYS 446 HA 0.01 -0.12 0.22 -0.75 4.32 3.67 3nauA1 LYS 446 HB2 -0.00 0.03 0.01 -0.04 1.87 1.86 3nauA1 LYS 446 HB3 0.01 -0.02 -0.10 -0.04 1.79 1.64 3nauA1 LYS 446 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 3nauA1 LYS 446 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 3nauA1 LYS 446 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 3nauA1 LYS 446 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.57 3nauA1 LYS 446 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3nauA1 LYS 446 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 3nauA1 THR 447 H 0.01 0.03 0.11 -0.55 8.28 7.88 3nauA1 THR 447 HA 0.00 0.19 0.50 -0.75 4.39 4.33 3nauA1 THR 447 HB 0.01 0.12 0.13 -0.04 4.32 4.54 3nauA1 THR 447 HG23 0.02 -0.06 0.03 -0.04 1.22 1.18 3nauA1 LYS 448 H -0.00 0.19 0.19 -0.55 8.42 8.24 3nauA1 LYS 448 HA -0.01 0.16 0.43 -0.75 4.32 4.14 3nauA1 LYS 448 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.90 3nauA1 LYS 448 HB3 -0.02 0.04 0.03 -0.04 1.79 1.81 3nauA1 LYS 448 HG2 -0.01 0.07 0.07 -0.04 1.46 1.55 3nauA1 LYS 448 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.52 3nauA1 LYS 448 HD2 -0.01 0.03 0.03 -0.04 1.69 1.71 3nauA1 LYS 448 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3nauA1 LYS 448 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 3nauA1 LYS 448 HE3 -0.01 0.04 0.01 -0.04 2.99 3.00 3nauA1 GLU 449 H -0.00 0.06 -0.19 -0.55 8.60 7.92 3nauA1 GLU 449 HA -0.07 0.11 0.39 -0.75 4.29 3.98 3nauA1 GLU 449 HB2 0.00 0.04 0.09 -0.04 2.09 2.19 3nauA1 GLU 449 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 3nauA1 GLU 449 HG2 0.15 0.01 -0.24 -0.04 2.34 2.22 3nauA1 GLU 449 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 3nauA1 GLN 450 H 0.05 0.08 -0.11 -0.55 8.47 7.94 3nauA1 GLN 450 HA 0.23 0.06 0.42 -0.75 4.36 4.31 3nauA1 GLN 450 HB2 0.07 0.05 0.06 -0.04 2.15 2.29 3nauA1 GLN 450 HB3 0.08 -0.00 0.10 -0.04 2.02 2.15 3nauA1 GLN 450 HG2 0.03 0.02 0.10 -0.04 2.40 2.51 3nauA1 GLN 450 HG3 0.03 0.11 -0.06 -0.04 2.39 2.42 3nauA1 GLN 450 HE21 0.02 0.05 0.03 -0.04 6.97 7.03 3nauA1 GLN 450 HE22 0.04 0.00 0.04 -0.04 7.69 7.73 3nauA1 ILE 451 H 0.01 0.45 -0.32 -0.55 8.25 7.84 3nauA1 ILE 451 HA 0.01 0.04 0.54 -0.75 4.18 4.02 3nauA1 ILE 451 HB -0.01 0.08 0.08 -0.04 1.89 2.00 3nauA1 ILE 451 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.37 3nauA1 ILE 451 HG13 0.00 0.09 -0.13 -0.04 1.21 1.13 3nauA1 ILE 451 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3nauA1 ILE 451 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.75 3nauA1 ALA 452 H -0.05 0.52 -0.13 -0.55 8.40 8.20 3nauA1 ALA 452 HA -0.04 0.01 0.52 -0.75 4.34 4.08 3nauA1 ALA 452 HB3 -0.15 0.04 0.14 -0.04 1.41 1.40 3nauA1 HIS 453 H -0.06 0.40 -0.14 -0.55 8.41 8.06 3nauA1 HIS 453 HA 0.03 0.02 0.44 -0.75 4.63 4.36 3nauA1 HIS 453 HB2 0.02 0.13 0.15 -0.04 3.26 3.52 3nauA1 HIS 453 HB3 0.03 -0.02 -0.00 -0.04 3.20 3.16 3nauA1 HIS 453 HD2 0.01 -0.08 -0.17 -0.04 6.97 6.69 3nauA1 HIS 453 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 3nauA1 LEU 454 H 0.09 0.40 -0.21 -0.55 8.37 8.11 3nauA1 LEU 454 HA 0.10 0.02 0.46 -0.75 4.35 4.18 3nauA1 LEU 454 HB2 0.03 0.10 0.17 -0.04 1.64 1.90 3nauA1 LEU 454 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 3nauA1 LEU 454 HG 0.07 0.18 0.11 -0.04 1.64 1.96 3nauA1 LEU 454 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 3nauA1 LEU 454 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 3nauA1 LYS 455 H 0.05 0.50 -0.12 -0.55 8.42 8.29 3nauA1 LYS 455 HA 0.11 0.03 0.36 -0.75 4.32 4.06 3nauA1 LYS 455 HB2 0.04 0.07 0.17 -0.04 1.87 2.11 3nauA1 LYS 455 HB3 0.08 -0.03 -0.03 -0.04 1.79 1.77 3nauA1 LYS 455 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 3nauA1 LYS 455 HG3 -0.00 0.17 0.07 -0.04 1.46 1.65 3nauA1 LYS 455 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3nauA1 LYS 455 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 3nauA1 LYS 455 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 3nauA1 LYS 455 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 3nauA1 ALA 456 H 0.07 0.55 -0.04 -0.55 8.40 8.43 3nauA1 ALA 456 HA 0.10 -0.01 0.38 -0.75 4.34 4.06 3nauA1 ALA 456 HB3 0.07 0.02 0.10 -0.04 1.41 1.57 3nauA1 SER 457 H 0.12 0.49 -0.24 -0.55 8.46 8.30 3nauA1 SER 457 HA 0.09 -0.03 0.40 -0.75 4.49 4.20 3nauA1 SER 457 HB2 0.10 0.02 0.14 -0.04 3.95 4.17 3nauA1 SER 457 HB3 0.12 0.11 0.16 -0.04 3.93 4.29 3nauA1 PHE 458 H 0.26 0.67 -0.01 -0.55 8.34 8.70 3nauA1 PHE 458 HA 0.05 -0.02 0.48 -0.75 4.62 4.37 3nauA1 PHE 458 HB2 0.04 0.04 0.13 -0.04 3.15 3.31 3nauA1 PHE 458 HB3 0.05 0.06 0.17 -0.04 3.06 3.30 3nauA1 PHE 458 HD2 0.04 0.00 -0.09 -0.04 7.28 7.19 3nauA1 PHE 458 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 3nauA1 PHE 458 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 3nauA1 LEU 459 H 0.23 0.74 -0.15 -0.55 8.37 8.65 3nauA1 LEU 459 HA 0.07 0.06 0.46 -0.75 4.35 4.18 3nauA1 LEU 459 HB2 0.26 0.11 0.02 -0.04 1.64 1.98 3nauA1 LEU 459 HB3 0.39 -0.09 0.04 -0.04 1.64 1.94 3nauA1 LEU 459 HG 0.32 0.09 -0.01 -0.04 1.64 2.00 3nauA1 LEU 459 HD13 0.23 -0.02 -0.08 -0.04 0.93 1.01 3nauA1 LEU 459 HD23 0.26 -0.01 -0.07 -0.04 0.89 1.02 3nauA1 GLN 460 H 0.10 0.39 -0.33 -0.55 8.47 8.08 3nauA1 GLN 460 HA 0.17 0.01 0.30 -0.75 4.36 4.09 3nauA1 GLN 460 HB2 0.05 0.02 0.14 -0.04 2.15 2.33 3nauA1 GLN 460 HB3 0.07 -0.08 0.01 -0.04 2.02 1.97 3nauA1 GLN 460 HG2 0.08 -0.08 0.05 -0.04 2.40 2.41 3nauA1 GLN 460 HG3 0.09 0.23 0.20 -0.04 2.39 2.86 3nauA1 GLN 460 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 3nauA1 GLN 460 HE22 0.05 -0.04 0.01 -0.04 7.69 7.66 3nauA1 SER 461 H 0.03 0.22 -0.17 -0.55 8.46 7.99 3nauA1 SER 461 HA 0.08 0.04 0.20 -0.75 4.49 4.06 3nauA1 SER 461 HB2 0.07 -0.03 0.12 -0.04 3.95 4.07 3nauA1 SER 461 HB3 0.03 -0.02 0.06 -0.04 3.93 3.95 3nauA1 GLN 462 H 0.04 0.57 -0.52 -0.55 8.47 8.01 3nauA1 GLN 462 HA 0.19 0.07 0.74 -0.75 4.36 4.61 3nauA1 GLN 462 HB2 -0.40 0.12 0.04 -0.04 2.15 1.87 3nauA1 GLN 462 HB3 -0.25 -0.08 0.12 -0.04 2.02 1.77 3nauA1 GLN 462 HG2 -0.07 -0.03 -0.07 -0.04 2.40 2.19 3nauA1 GLN 462 HG3 -0.07 0.05 -0.01 -0.04 2.39 2.33 3nauA1 GLN 462 HE21 0.09 -0.04 -0.04 -0.04 6.97 6.95 3nauA1 GLN 462 HE22 -0.19 0.06 -0.04 -0.04 7.69 7.48 3nauA1 PHE 463 H 0.15 0.50 -0.15 -0.55 8.34 8.28 3nauA1 PHE 463 HA 0.03 0.13 0.76 -0.75 4.62 4.79 3nauA1 PHE 463 HB2 0.04 0.06 0.19 -0.04 3.15 3.40 3nauA1 PHE 463 HB3 0.02 -0.07 0.08 -0.04 3.06 3.05 3nauA1 PHE 463 HD2 0.06 0.07 -0.04 -0.04 7.28 7.33 3nauA1 PHE 463 HE2 0.07 -0.03 -0.06 -0.04 7.38 7.33 3nauA1 PHE 463 HZ 0.07 -0.03 -0.05 -0.04 7.32 7.27 3nauA1 PRO 464 HA -0.02 -0.01 0.49 -0.51 4.44 4.39 3nauA1 PRO 464 HB2 -0.20 -0.05 -0.10 -0.04 2.28 1.88 3nauA1 PRO 464 HB3 -0.18 0.05 0.03 -0.04 2.02 1.87 3nauA1 PRO 464 HG2 -0.55 -0.04 0.00 -0.04 2.03 1.39 3nauA1 PRO 464 HG3 -1.45 0.06 -0.03 -0.04 2.03 0.57 3nauA1 PRO 464 HD2 -0.32 0.18 -0.12 -0.04 3.68 3.38 3nauA1 PRO 464 HD3 -0.20 0.26 -0.35 -0.04 3.65 3.33 3nauA1 ASP 465 H 0.00 0.10 0.22 -0.55 8.40 8.18 3nauA1 ASP 465 HA 0.00 0.21 0.65 -0.75 4.63 4.74 3nauA1 ASP 465 HB2 0.00 -0.07 0.19 -0.04 2.71 2.79 3nauA1 ASP 465 HB3 0.01 0.16 0.17 -0.04 2.70 3.01 3nauA1 ASP 466 H -0.00 0.22 0.16 -0.55 8.40 8.23 3nauA1 ASP 466 HA -0.01 0.10 0.24 -0.75 4.63 4.21 3nauA1 ASP 466 HB2 0.01 0.02 0.13 -0.04 2.71 2.82 3nauA1 ASP 466 HB3 -0.00 0.08 0.09 -0.04 2.70 2.83 3nauA1 ALA 467 H 0.00 0.08 -0.27 -0.55 8.40 7.66 3nauA1 ALA 467 HA 0.04 0.14 0.68 -0.75 4.34 4.45 3nauA1 ALA 467 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3nauA1 GLU 468 H 0.01 0.19 -0.15 -0.55 8.60 8.10 3nauA1 GLU 468 HA 0.01 0.10 0.53 -0.75 4.29 4.17 3nauA1 GLU 468 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 3nauA1 GLU 468 HB3 -0.04 0.14 0.12 -0.04 1.99 2.17 3nauA1 GLU 468 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 3nauA1 GLU 468 HG3 -0.06 0.02 -0.19 -0.04 2.34 2.07 3nauA1 VAL 469 H -0.02 0.36 -0.14 -0.55 8.24 7.89 3nauA1 VAL 469 HA -0.08 0.10 0.42 -0.75 4.13 3.80 3nauA1 VAL 469 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 3nauA1 VAL 469 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.82 3nauA1 VAL 469 HG23 -0.12 0.05 -0.13 -0.04 0.95 0.71 3nauA1 TYR 470 H 0.13 0.38 -0.32 -0.55 8.29 7.93 3nauA1 TYR 470 HA -0.03 0.01 0.50 -0.75 4.56 4.29 3nauA1 TYR 470 HB2 -0.02 0.05 0.18 -0.04 3.06 3.22 3nauA1 TYR 470 HB3 -0.02 0.11 0.20 -0.04 2.98 3.23 3nauA1 TYR 470 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.09 3nauA1 TYR 470 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 3nauA1 ARG 471 H 0.08 0.50 -0.17 -0.55 8.46 8.32 3nauA1 ARG 471 HA -0.15 0.01 0.40 -0.75 4.34 3.85 3nauA1 ARG 471 HB2 0.04 0.07 0.16 -0.04 1.90 2.13 3nauA1 ARG 471 HB3 -0.01 0.14 0.14 -0.04 1.80 2.02 3nauA1 ARG 471 HG2 -0.05 -0.02 -0.05 -0.04 1.67 1.51 3nauA1 ARG 471 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 3nauA1 ARG 471 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3nauA1 ARG 471 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 3nauA1 LEU 472 H -0.06 0.44 -0.33 -0.55 8.37 7.87 3nauA1 LEU 472 HA -0.09 0.04 0.48 -0.75 4.35 4.03 3nauA1 LEU 472 HB2 -0.07 0.10 0.18 -0.04 1.64 1.81 3nauA1 LEU 472 HB3 -0.08 -0.06 -0.01 -0.04 1.64 1.45 3nauA1 LEU 472 HG -0.04 0.10 0.04 -0.04 1.64 1.69 3nauA1 LEU 472 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 3nauA1 LEU 472 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.77 3nauA1 ILE 473 H -0.11 0.59 -0.04 -0.55 8.25 8.14 3nauA1 ILE 473 HA -0.08 0.02 0.46 -0.75 4.18 3.82 3nauA1 ILE 473 HB -0.16 0.14 0.24 -0.04 1.89 2.07 3nauA1 ILE 473 HG12 -0.03 0.22 0.02 -0.04 1.49 1.65 3nauA1 ILE 473 HG13 -0.04 0.16 0.08 -0.04 1.21 1.37 3nauA1 ILE 473 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 3nauA1 ILE 473 HD13 0.02 -0.07 -0.00 -0.04 0.88 0.79 3nauA1 GLU 474 H -0.29 0.50 -0.20 -0.55 8.60 8.06 3nauA1 GLU 474 HA -0.15 0.04 0.34 -0.75 4.29 3.77 3nauA1 GLU 474 HB2 -0.17 -0.03 0.08 -0.04 2.09 1.94 3nauA1 GLU 474 HB3 -0.38 -0.05 0.07 -0.04 1.99 1.58 3nauA1 GLU 474 HG2 -0.37 0.12 0.16 -0.04 2.34 2.21 3nauA1 GLU 474 HG3 -0.17 0.05 -0.03 -0.04 2.34 2.15 3nauA1 VAL 475 H -0.12 0.31 -0.23 -0.55 8.24 7.64 3nauA1 VAL 475 HA -0.07 0.13 0.82 -0.75 4.13 4.25 3nauA1 VAL 475 HB -0.07 -0.05 0.09 -0.04 2.12 2.06 3nauA1 VAL 475 HG13 -0.07 0.02 0.01 -0.04 0.97 0.89 3nauA1 VAL 475 HG23 -0.09 0.02 0.06 -0.04 0.95 0.91 3nauA1 THR 476 H -0.09 0.51 0.04 -0.55 8.28 8.19 3nauA1 THR 476 HA -0.08 0.19 0.94 -0.75 4.39 4.69 3nauA1 THR 476 HB -0.10 -0.05 0.05 -0.04 4.32 4.18 3nauA1 THR 476 HG23 -0.13 0.02 -0.01 -0.04 1.22 1.05 3nauA1 GLY 477 H -0.08 0.76 0.22 -0.55 8.43 8.79 3nauA1 GLY 477 HA2 -0.05 0.06 0.34 -0.51 4.01 3.85 3nauA1 GLY 477 HA3 -0.04 0.06 0.56 -0.51 4.01 4.08 3nauA1 LEU 478 H -0.06 0.04 -0.24 -0.55 8.37 7.57 3nauA1 LEU 478 HA -0.02 0.09 0.58 -0.75 4.35 4.24 3nauA1 LEU 478 HB2 -0.05 -0.02 -0.03 -0.04 1.64 1.50 3nauA1 LEU 478 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.50 3nauA1 LEU 478 HG -0.07 0.09 -0.13 -0.04 1.64 1.48 3nauA1 LEU 478 HD13 -0.14 0.00 -0.07 -0.04 0.93 0.68 3nauA1 LEU 478 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 3nauA1 ALA 479 H 0.00 0.12 0.16 -0.55 8.40 8.13 3nauA1 ALA 479 HA 0.00 0.16 0.55 -0.75 4.34 4.30 3nauA1 ALA 479 HB3 0.01 -0.00 0.13 -0.04 1.41 1.52 3nauA1 ARG 480 H 0.01 0.20 0.18 -0.55 8.46 8.30 3nauA1 ARG 480 HA 0.01 0.16 0.44 -0.75 4.34 4.19 3nauA1 ARG 480 HB2 0.02 0.06 0.17 -0.04 1.90 2.11 3nauA1 ARG 480 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 3nauA1 ARG 480 HG2 0.01 0.00 -0.07 -0.04 1.67 1.57 3nauA1 ARG 480 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 3nauA1 ARG 480 HD2 0.02 0.00 -0.00 -0.04 3.22 3.19 3nauA1 ARG 480 HD3 0.03 0.03 0.02 -0.04 3.22 3.25 3nauA1 SER 481 H 0.03 0.12 -0.06 -0.55 8.46 7.99 3nauA1 SER 481 HA 0.04 0.10 0.40 -0.75 4.49 4.28 3nauA1 SER 481 HB2 0.04 0.07 0.03 -0.04 3.95 4.04 3nauA1 SER 481 HB3 0.03 0.04 0.08 -0.04 3.93 4.03 3nauA1 GLU 482 H 0.04 -0.01 -0.47 -0.55 8.60 7.62 3nauA1 GLU 482 HA 0.08 0.08 0.46 -0.75 4.29 4.16 3nauA1 GLU 482 HB2 0.03 -0.16 0.12 -0.04 2.09 2.04 3nauA1 GLU 482 HB3 0.03 0.14 0.03 -0.04 1.99 2.14 3nauA1 GLU 482 HG2 0.06 0.06 -0.02 -0.04 2.34 2.39 3nauA1 GLU 482 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 3nauA1 ILE 483 H 0.05 0.56 -0.16 -0.55 8.25 8.15 3nauA1 ILE 483 HA 0.12 0.03 0.37 -0.75 4.18 3.95 3nauA1 ILE 483 HB 0.02 0.13 0.18 -0.04 1.89 2.18 3nauA1 ILE 483 HG12 -0.05 -0.02 -0.04 -0.04 1.49 1.34 3nauA1 ILE 483 HG13 -0.01 -0.02 -0.07 -0.04 1.21 1.06 3nauA1 ILE 483 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 3nauA1 ILE 483 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 3nauA1 LYS 484 H 0.08 0.57 -0.03 -0.55 8.42 8.49 3nauA1 LYS 484 HA 0.12 0.04 0.44 -0.75 4.32 4.16 3nauA1 LYS 484 HB2 0.06 0.01 0.17 -0.04 1.87 2.07 3nauA1 LYS 484 HB3 0.08 0.01 -0.05 -0.04 1.79 1.79 3nauA1 LYS 484 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.44 3nauA1 LYS 484 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 3nauA1 LYS 484 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 3nauA1 LYS 484 HD3 0.02 -0.05 -0.11 -0.04 1.68 1.51 3nauA1 LYS 484 HE2 -0.01 0.07 -0.02 -0.04 2.99 2.98 3nauA1 LYS 484 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 3nauA1 LYS 485 H 0.13 0.57 -0.14 -0.55 8.42 8.43 3nauA1 LYS 485 HA 0.10 -0.01 0.44 -0.75 4.32 4.10 3nauA1 LYS 485 HB2 0.13 0.13 0.17 -0.04 1.87 2.25 3nauA1 LYS 485 HB3 0.09 -0.04 0.02 -0.04 1.79 1.82 3nauA1 LYS 485 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 3nauA1 LYS 485 HG3 0.07 0.07 0.12 -0.04 1.46 1.68 3nauA1 LYS 485 HD2 0.07 -0.00 -0.00 -0.04 1.69 1.71 3nauA1 LYS 485 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.66 3nauA1 LYS 485 HE2 0.05 -0.02 -0.09 -0.04 2.99 2.89 3nauA1 LYS 485 HE3 0.04 -0.05 -0.09 -0.04 2.99 2.84 3nauA1 TRP 486 H 0.37 0.44 -0.24 -0.55 7.97 7.99 3nauA1 TRP 486 HA 0.11 -0.01 0.42 -0.75 4.62 4.39 3nauA1 TRP 486 HB2 0.06 0.05 0.14 -0.04 3.23 3.44 3nauA1 TRP 486 HB3 0.12 0.15 0.18 -0.04 3.23 3.64 3nauA1 TRP 486 HD1 0.03 -0.01 0.01 -0.04 7.22 7.21 3nauA1 TRP 486 HE1 -0.04 -0.00 -0.01 -0.04 10.20 10.11 3nauA1 TRP 486 HE3 -0.61 0.07 -0.31 -0.04 7.59 6.69 3nauA1 TRP 486 HZ2 -0.46 -0.00 -0.01 -0.04 7.44 6.92 3nauA1 TRP 486 HZ3 -1.14 0.03 -0.03 -0.04 7.13 5.95 3nauA1 TRP 486 HH2 -0.58 0.01 -0.02 -0.04 7.19 6.56 3nauA1 PHE 487 H 0.67 0.52 -0.02 -0.55 8.34 8.96 3nauA1 PHE 487 HA 0.27 0.01 0.47 -0.75 4.62 4.61 3nauA1 PHE 487 HB2 0.15 0.05 0.23 -0.04 3.15 3.54 3nauA1 PHE 487 HB3 0.05 0.10 0.07 -0.04 3.06 3.23 3nauA1 PHE 487 HD2 0.12 0.20 0.07 -0.04 7.28 7.63 3nauA1 PHE 487 HE2 -0.07 0.14 0.06 -0.04 7.38 7.47 3nauA1 PHE 487 HZ -0.04 -0.03 0.00 -0.04 7.32 7.22 3nauA1 SER 488 H 0.22 0.60 0.06 -0.55 8.46 8.80 3nauA1 SER 488 HA 0.09 0.01 0.45 -0.75 4.49 4.28 3nauA1 SER 488 HB2 0.07 0.09 0.12 -0.04 3.95 4.19 3nauA1 SER 488 HB3 0.06 -0.06 0.05 -0.04 3.93 3.95 3nauA1 ASP 489 H 0.02 0.54 -0.27 -0.55 8.40 8.14 3nauA1 ASP 489 HA -0.04 -0.01 0.47 -0.75 4.63 4.30 3nauA1 ASP 489 HB2 -0.06 0.09 0.16 -0.04 2.71 2.86 3nauA1 ASP 489 HB3 -0.18 0.14 0.17 -0.04 2.70 2.80 3nauA1 HIS 490 H -0.14 0.56 -0.04 -0.55 8.41 8.24 3nauA1 HIS 490 HA -0.30 -0.01 0.49 -0.75 4.63 4.06 3nauA1 HIS 490 HB2 -0.74 0.16 0.22 -0.04 3.26 2.86 3nauA1 HIS 490 HB3 -0.48 -0.05 0.05 -0.04 3.20 2.68 3nauA1 HIS 490 HD2 -1.55 0.20 0.11 -0.04 6.97 5.68 3nauA1 HIS 490 HE1 -0.23 -0.02 -0.00 -0.04 7.75 7.46 3nauA1 ARG 491 H -0.03 0.71 0.01 -0.55 8.46 8.60 3nauA1 ARG 491 HA -0.03 0.01 0.56 -0.75 4.34 4.14 3nauA1 ARG 491 HB2 0.03 0.12 0.18 -0.04 1.90 2.19 3nauA1 ARG 491 HB3 0.02 -0.06 0.00 -0.04 1.80 1.71 3nauA1 ARG 491 HG2 -0.17 -0.07 0.07 -0.04 1.67 1.46 3nauA1 ARG 491 HG3 -0.06 0.20 -0.00 -0.04 1.67 1.77 3nauA1 ARG 491 HD2 -0.45 -0.07 -0.03 -0.04 3.22 2.63 3nauA1 ARG 491 HD3 -1.04 0.23 -0.06 -0.04 3.22 2.31 3nauA1 TYR 492 H 0.12 0.56 -0.12 -0.55 8.29 8.30 3nauA1 TYR 492 HA -0.01 -0.02 0.41 -0.75 4.56 4.19 3nauA1 TYR 492 HB2 -0.02 -0.01 0.15 -0.04 3.06 3.14 3nauA1 TYR 492 HB3 -0.07 0.21 0.24 -0.04 2.98 3.32 3nauA1 TYR 492 HD2 -0.06 0.04 0.01 -0.04 7.15 7.10 3nauA1 TYR 492 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.73 3nauA1 ARG 493 H -0.05 0.45 -0.17 -0.55 8.46 8.14 3nauA1 ARG 493 HA -0.34 0.02 0.49 -0.75 4.34 3.76 3nauA1 ARG 493 HB2 -0.24 0.08 0.17 -0.04 1.90 1.87 3nauA1 ARG 493 HB3 -0.19 -0.04 0.03 -0.04 1.80 1.56 3nauA1 ARG 493 HG2 -0.09 -0.05 0.02 -0.04 1.67 1.51 3nauA1 ARG 493 HG3 -0.04 0.22 0.09 -0.04 1.67 1.90 3nauA1 ARG 493 HD2 -0.20 -0.02 0.00 -0.04 3.22 2.96 3nauA1 ARG 493 HD3 -0.12 -0.03 -0.00 -0.04 3.22 3.02 3nauA1 CYS 494 H -0.09 0.70 -0.03 -0.55 8.50 8.54 3nauA1 CYS 494 HA -0.02 -0.01 0.48 -0.75 4.58 4.28 3nauA1 CYS 494 HB2 -0.01 0.08 0.18 -0.04 2.97 3.18 3nauA1 CYS 494 HB3 0.01 0.08 0.25 -0.04 2.97 3.27 3nauA1 GLN 495 H -0.04 0.74 -0.07 -0.55 8.47 8.56 3nauA1 GLN 495 HA 0.00 0.00 0.43 -0.75 4.36 4.05 3nauA1 GLN 495 HB2 -0.02 0.11 0.10 -0.04 2.15 2.29 3nauA1 GLN 495 HB3 0.00 -0.06 0.00 -0.04 2.02 1.92 3nauA1 GLN 495 HG2 0.05 0.14 0.07 -0.04 2.40 2.62 3nauA1 GLN 495 HG3 0.08 -0.04 -0.03 -0.04 2.39 2.36 3nauA1 GLN 495 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.95 3nauA1 GLN 495 HE22 0.04 0.00 -0.01 -0.04 7.69 7.69 3nauA1 ARG 496 H -0.20 0.53 -0.14 -0.55 8.46 8.10 3nauA1 ARG 496 HA -0.11 0.00 0.55 -0.75 4.34 4.03 3nauA1 ARG 496 HB2 -0.36 0.12 0.18 -0.04 1.90 1.80 3nauA1 ARG 496 HB3 -0.21 -0.05 0.03 -0.04 1.80 1.52 3nauA1 ARG 496 HG2 -0.22 -0.07 0.05 -0.04 1.67 1.39 3nauA1 ARG 496 HG3 -0.70 0.20 0.10 -0.04 1.67 1.24 3nauA1 ARG 496 HD2 -0.43 -0.04 -0.00 -0.04 3.22 2.71 3nauA1 ARG 496 HD3 -0.52 -0.00 -0.01 -0.04 3.22 2.65 3nauA1 GLY 497 H -0.09 0.50 -0.29 -0.55 8.43 8.01 3nauA1 GLY 497 HA2 -0.02 -0.00 0.55 -0.51 4.01 4.03 3nauA1 GLY 497 HA3 -0.03 0.09 0.33 -0.51 4.01 3.89 3nauA1 ILE 498 H -0.02 0.47 -0.01 -0.55 8.25 8.14 3nauA1 ILE 498 HA -0.03 0.00 0.34 -0.75 4.18 3.74 3nauA1 ILE 498 HB -0.02 0.07 0.17 -0.04 1.89 2.06 3nauA1 ILE 498 HG12 -0.08 -0.05 0.02 -0.04 1.49 1.35 3nauA1 ILE 498 HG13 -0.00 0.22 0.09 -0.04 1.21 1.48 3nauA1 ILE 498 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.70 3nauA1 ILE 498 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.69 3nauA1 VAL 499 H -0.02 0.55 -0.15 -0.55 8.24 8.08 3nauA1 VAL 499 HA -0.02 0.04 0.39 -0.75 4.13 3.79 3nauA1 VAL 499 HB -0.01 0.03 0.09 -0.04 2.12 2.19 3nauA1 VAL 499 HG13 -0.01 0.00 0.02 -0.04 0.97 0.95 3nauA1 VAL 499 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 3nauA1 HIS 500 H 0.08 0.41 -0.19 -0.55 8.41 8.16 3nauA1 HIS 500 HA -0.03 -0.01 0.42 -0.75 4.63 4.26 3nauA1 HIS 500 HB2 -0.05 -0.05 0.13 -0.04 3.26 3.25 3nauA1 HIS 500 HB3 -0.05 0.16 0.21 -0.04 3.20 3.48 3nauA1 HIS 500 HD2 -0.03 -0.04 0.02 -0.04 6.97 6.89 3nauA1 HIS 500 HE1 -0.02 -0.04 -0.06 -0.04 7.75 7.58 3nauA1 ILE 501 H 0.04 0.47 -0.21 -0.55 8.25 8.01 3nauA1 ILE 501 HA -0.20 0.06 0.39 -0.75 4.18 3.67 3nauA1 ILE 501 HB -0.01 0.09 0.06 -0.04 1.89 1.99 3nauA1 ILE 501 HG12 0.15 -0.06 -0.04 -0.04 1.49 1.50 3nauA1 ILE 501 HG13 0.16 0.24 0.09 -0.04 1.21 1.65 3nauA1 ILE 501 HG23 -0.03 -0.03 0.03 -0.04 0.93 0.86 3nauA1 ILE 501 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.83