============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 3 0.900 21.707 14.374 48.247 -99.200 -91.000 PHE 22 1.000 18.928 7.988 58.732 -99.200 -91.000 TRP 38 1.040 9.822 24.291 66.845 -99.200 -91.000 TRP6 38 1.020 11.818 24.822 65.699 -99.200 -91.000 TYR 51 0.840 8.319 13.323 65.173 -99.200 -91.000 TYR 53 0.840 10.900 17.260 66.141 -99.200 -91.000 TYR 57 0.840 13.677 16.627 71.122 -99.200 -91.000 TRP 68 1.040 16.376 5.936 64.244 -99.200 -91.000 TRP6 68 1.020 17.775 4.899 62.603 -99.200 -91.000 TRP 84 1.040 6.859 9.923 61.597 -99.200 -91.000 TRP6 84 1.020 7.919 10.886 59.737 -99.200 -91.000 TRP 90 1.040 10.910 7.829 53.848 -99.200 -91.000 TRP6 90 1.020 11.241 7.968 56.190 -99.200 -91.000 PHE 115 1.000 16.252 9.317 44.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hn9B1 ILE 432 HA -0.26 0.06 0.43 -0.75 4.18 3.66 3hn9B1 ILE 432 HB -0.06 -0.03 0.12 -0.04 1.89 1.88 3hn9B1 ILE 432 HG12 0.15 -0.02 0.04 -0.04 1.49 1.62 3hn9B1 ILE 432 HG13 0.26 -0.03 0.07 -0.04 1.21 1.47 3hn9B1 ILE 432 HG23 -0.59 -0.01 -0.16 -0.04 0.93 0.13 3hn9B1 ILE 432 HD13 0.08 -0.01 0.06 -0.04 0.88 0.98 3hn9B1 SER 433 H -0.32 0.79 0.39 -0.55 8.46 8.77 3hn9B1 SER 433 HA -0.21 0.24 1.22 -0.75 4.49 4.99 3hn9B1 SER 433 HB2 -0.07 0.02 0.15 -0.04 3.95 4.01 3hn9B1 SER 433 HB3 -0.09 0.01 -0.07 -0.04 3.93 3.74 3hn9B1 HIS 434 H -0.00 0.18 0.26 -0.55 8.41 8.31 3hn9B1 HIS 434 HA -0.07 0.35 1.14 -0.75 4.63 5.30 3hn9B1 HIS 434 HB2 -0.03 -0.02 0.04 -0.04 3.26 3.21 3hn9B1 HIS 434 HB3 -0.03 0.03 0.11 -0.04 3.20 3.26 3hn9B1 HIS 434 HD2 -0.04 0.02 0.04 -0.04 6.97 6.95 3hn9B1 HIS 434 HE1 -0.05 -0.04 -0.03 -0.04 7.75 7.58 3hn9B1 SER 435 H 0.07 0.51 0.42 -0.55 8.46 8.91 3hn9B1 SER 435 HA 0.02 0.13 0.82 -0.75 4.49 4.71 3hn9B1 SER 435 HB2 -0.01 0.01 -0.27 -0.04 3.95 3.64 3hn9B1 SER 435 HB3 0.01 -0.12 -0.00 -0.04 3.93 3.77 3hn9B1 ALA 436 H 0.02 0.33 0.27 -0.55 8.40 8.48 3hn9B1 ALA 436 HA 0.02 0.22 0.74 -0.75 4.34 4.57 3hn9B1 ALA 436 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3hn9B1 SER 437 H 0.02 0.59 0.44 -0.55 8.46 8.96 3hn9B1 SER 437 HA 0.01 0.13 0.76 -0.75 4.49 4.63 3hn9B1 SER 437 HB2 0.01 -0.03 -0.21 -0.04 3.95 3.68 3hn9B1 SER 437 HB3 0.01 -0.08 -0.05 -0.04 3.93 3.76 3hn9B1 ALA 438 H 0.01 0.32 0.22 -0.55 8.40 8.41 3hn9B1 ALA 438 HA 0.02 0.19 0.63 -0.75 4.34 4.43 3hn9B1 ALA 438 HB3 0.03 0.01 0.10 -0.04 1.41 1.52 3hn9B1 THR 439 H 0.01 0.65 0.33 -0.55 8.28 8.72 3hn9B1 THR 439 HA 0.00 0.16 0.81 -0.75 4.39 4.62 3hn9B1 THR 439 HB -0.01 -0.03 0.06 -0.04 4.32 4.29 3hn9B1 THR 439 HG23 -0.01 -0.01 0.10 -0.04 1.22 1.26 3hn9B1 GLY 440 H 0.04 0.11 0.03 -0.55 8.43 8.06 3hn9B1 GLY 440 HA2 0.04 0.23 0.62 -0.51 4.01 4.38 3hn9B1 GLY 440 HA3 0.07 -0.06 0.45 -0.51 4.01 3.95 3hn9B1 ASN 441 H 0.10 0.14 0.15 -0.55 8.53 8.38 3hn9B1 ASN 441 HA 0.03 0.11 0.48 -0.75 4.76 4.63 3hn9B1 ASN 441 HB2 0.04 0.04 0.09 -0.04 2.88 3.01 3hn9B1 ASN 441 HB3 0.00 -0.04 0.11 -0.04 2.79 2.82 3hn9B1 ASN 441 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 3hn9B1 ASN 441 HD22 0.03 0.07 -0.02 -0.04 7.74 7.78 3hn9B1 VAL 442 H 0.13 0.05 -0.14 -0.55 8.24 7.72 3hn9B1 VAL 442 HA 0.02 0.40 0.97 -0.75 4.13 4.77 3hn9B1 VAL 442 HB 0.21 -0.05 -0.02 -0.04 2.12 2.21 3hn9B1 VAL 442 HG13 -0.01 0.00 -0.26 -0.04 0.97 0.66 3hn9B1 VAL 442 HG23 -0.12 -0.01 -0.18 -0.04 0.95 0.60 3hn9B1 CYS 443 H 0.03 0.66 0.39 -0.55 8.50 9.04 3hn9B1 CYS 443 HA 0.05 0.16 0.93 -0.75 4.58 4.96 3hn9B1 CYS 443 HB2 0.03 0.02 0.04 -0.04 2.97 3.02 3hn9B1 CYS 443 HB3 0.03 0.03 -0.11 -0.04 2.97 2.87 3hn9B1 ILE 444 H 0.04 0.23 0.10 -0.55 8.25 8.06 3hn9B1 ILE 444 HA 0.04 0.11 0.80 -0.75 4.18 4.38 3hn9B1 ILE 444 HB 0.04 0.02 0.01 -0.04 1.89 1.92 3hn9B1 ILE 444 HG12 0.06 0.03 -0.20 -0.04 1.49 1.34 3hn9B1 ILE 444 HG13 0.06 -0.08 -0.23 -0.04 1.21 0.92 3hn9B1 ILE 444 HG23 0.04 -0.00 -0.22 -0.04 0.93 0.71 3hn9B1 ILE 444 HD13 0.04 -0.03 -0.33 -0.04 0.88 0.52 3hn9B1 GLU 445 H 0.04 0.58 0.36 -0.55 8.60 9.03 3hn9B1 GLU 445 HA 0.02 0.10 0.32 -0.75 4.29 3.97 3hn9B1 GLU 445 HB2 0.02 -0.06 -0.12 -0.04 2.09 1.89 3hn9B1 GLU 445 HB3 0.03 0.00 -0.10 -0.04 1.99 1.89 3hn9B1 GLU 445 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.27 3hn9B1 GLU 445 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 3hn9B1 GLU 446 H 0.06 0.32 0.04 -0.55 8.60 8.47 3hn9B1 GLU 446 HA 0.03 0.16 0.75 -0.75 4.29 4.47 3hn9B1 GLU 446 HB2 0.07 0.13 -0.37 -0.04 2.09 1.88 3hn9B1 GLU 446 HB3 0.20 -0.11 -0.09 -0.04 1.99 1.95 3hn9B1 GLU 446 HG2 -0.01 -0.07 -0.57 -0.04 2.34 1.64 3hn9B1 GLU 446 HG3 0.02 0.08 -0.05 -0.04 2.34 2.36 3hn9B1 ILE 447 H 0.04 0.27 0.06 -0.55 8.25 8.07 3hn9B1 ILE 447 HA 0.05 0.14 0.89 -0.75 4.18 4.51 3hn9B1 ILE 447 HB 0.09 0.00 0.05 -0.04 1.89 1.99 3hn9B1 ILE 447 HG12 0.08 0.01 -0.05 -0.04 1.49 1.49 3hn9B1 ILE 447 HG13 0.06 -0.08 -0.20 -0.04 1.21 0.95 3hn9B1 ILE 447 HG23 0.21 0.03 -0.13 -0.04 0.93 1.01 3hn9B1 ILE 447 HD13 0.06 0.03 -0.20 -0.04 0.88 0.72 3hn9B1 ASP 448 H -0.43 0.65 0.16 -0.55 8.40 8.23 3hn9B1 ASP 448 HA -0.44 0.03 0.40 -0.75 4.63 3.86 3hn9B1 ASP 448 HB2 -2.36 0.14 0.13 -0.04 2.71 0.57 3hn9B1 ASP 448 HB3 -0.73 -0.16 0.23 -0.04 2.70 2.01 3hn9B1 VAL 449 H -0.07 0.16 0.22 -0.55 8.24 8.00 3hn9B1 VAL 449 HA 0.11 0.14 0.48 -0.75 4.13 4.11 3hn9B1 VAL 449 HB 0.08 0.05 0.18 -0.04 2.12 2.39 3hn9B1 VAL 449 HG13 0.03 -0.01 0.01 -0.04 0.97 0.97 3hn9B1 VAL 449 HG23 0.21 0.01 0.07 -0.04 0.95 1.20 3hn9B1 ASP 450 H -0.12 -0.01 -0.22 -0.55 8.40 7.50 3hn9B1 ASP 450 HA -0.10 0.18 0.46 -0.75 4.63 4.42 3hn9B1 ASP 450 HB2 -0.08 -0.07 0.01 -0.04 2.71 2.53 3hn9B1 ASP 450 HB3 -0.08 0.05 0.09 -0.04 2.70 2.72 3hn9B1 GLY 451 H -0.34 0.43 -0.55 -0.55 8.43 7.42 3hn9B1 GLY 451 HA2 -1.23 0.15 0.23 -0.51 4.01 2.65 3hn9B1 GLY 451 HA3 -0.88 0.11 0.30 -0.51 4.01 3.02 3hn9B1 LYS 452 H -0.58 -0.03 -0.15 -0.55 8.42 7.10 3hn9B1 LYS 452 HA -0.52 0.19 0.99 -0.75 4.32 4.22 3hn9B1 LYS 452 HB2 0.07 -0.05 -0.01 -0.04 1.87 1.84 3hn9B1 LYS 452 HB3 0.33 0.00 0.05 -0.04 1.79 2.13 3hn9B1 LYS 452 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 3hn9B1 LYS 452 HG3 -0.18 0.11 -0.29 -0.04 1.46 1.06 3hn9B1 LYS 452 HD2 0.02 0.05 -0.03 -0.04 1.69 1.68 3hn9B1 LYS 452 HD3 0.03 -0.06 -0.07 -0.04 1.68 1.53 3hn9B1 LYS 452 HE2 0.20 -0.01 -0.02 -0.04 2.99 3.11 3hn9B1 LYS 452 HE3 0.41 -0.06 -0.02 -0.04 2.99 3.28 3hn9B1 PHE 453 H -0.68 0.10 0.13 -0.55 8.34 7.34 3hn9B1 PHE 453 HA 0.11 0.33 0.77 -0.75 4.62 5.08 3hn9B1 PHE 453 HB2 -0.86 0.06 -0.10 -0.04 3.15 2.22 3hn9B1 PHE 453 HB3 -1.17 0.05 -0.28 -0.04 3.06 1.62 3hn9B1 PHE 453 HD2 -0.35 0.01 -0.39 -0.04 7.28 6.50 3hn9B1 PHE 453 HE2 -0.09 0.03 -0.14 -0.04 7.38 7.14 3hn9B1 PHE 453 HZ -0.07 0.04 -0.10 -0.04 7.32 7.15 3hn9B1 ILE 454 H 0.18 0.60 0.31 -0.55 8.25 8.80 3hn9B1 ILE 454 HA 0.12 0.19 0.80 -0.75 4.18 4.54 3hn9B1 ILE 454 HB 0.03 -0.03 0.10 -0.04 1.89 1.95 3hn9B1 ILE 454 HG12 0.21 -0.00 0.09 -0.04 1.49 1.74 3hn9B1 ILE 454 HG13 0.51 -0.07 -0.51 -0.04 1.21 1.09 3hn9B1 ILE 454 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 3hn9B1 ILE 454 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 3hn9B1 ARG 455 H 0.15 0.62 0.29 -0.55 8.46 8.97 3hn9B1 ARG 455 HA -0.01 0.32 1.24 -0.75 4.34 5.14 3hn9B1 ARG 455 HB2 -0.01 -0.05 -0.05 -0.04 1.90 1.76 3hn9B1 ARG 455 HB3 0.10 -0.07 0.09 -0.04 1.80 1.87 3hn9B1 ARG 455 HG2 0.00 0.05 -0.23 -0.04 1.67 1.45 3hn9B1 ARG 455 HG3 -0.05 0.05 -0.14 -0.04 1.67 1.50 3hn9B1 ARG 455 HD2 -0.03 0.02 -0.11 -0.04 3.22 3.07 3hn9B1 ARG 455 HD3 -0.10 -0.02 -0.10 -0.04 3.22 2.95 3hn9B1 LEU 456 H 0.01 0.73 0.40 -0.55 8.37 8.97 3hn9B1 LEU 456 HA 0.03 0.03 1.26 -0.75 4.35 4.92 3hn9B1 LEU 456 HB2 0.02 -0.04 -0.05 -0.04 1.64 1.52 3hn9B1 LEU 456 HB3 0.02 0.13 0.08 -0.04 1.64 1.83 3hn9B1 LEU 456 HG 0.06 0.02 -0.14 -0.04 1.64 1.54 3hn9B1 LEU 456 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 3hn9B1 LEU 456 HD23 0.05 0.00 -0.25 -0.04 0.89 0.66 3hn9B1 LYS 457 H 0.02 0.57 0.33 -0.55 8.42 8.78 3hn9B1 LYS 457 HA 0.00 0.29 0.99 -0.75 4.32 4.85 3hn9B1 LYS 457 HB2 0.01 -0.05 -0.29 -0.04 1.87 1.50 3hn9B1 LYS 457 HB3 0.01 -0.07 -0.09 -0.04 1.79 1.59 3hn9B1 LYS 457 HG2 -0.00 0.11 -0.55 -0.04 1.46 0.98 3hn9B1 LYS 457 HG3 0.00 0.05 -0.31 -0.04 1.46 1.17 3hn9B1 LYS 457 HD2 0.00 -0.06 -0.15 -0.04 1.69 1.45 3hn9B1 LYS 457 HD3 0.00 -0.07 -0.17 -0.04 1.68 1.40 3hn9B1 LYS 457 HE2 -0.00 0.01 -0.10 -0.04 2.99 2.86 3hn9B1 LYS 457 HE3 -0.00 0.21 -0.11 -0.04 2.99 3.05 3hn9B1 ASN 458 H -0.01 0.76 0.18 -0.55 8.53 8.91 3hn9B1 ASN 458 HA -0.02 0.18 0.74 -0.75 4.76 4.92 3hn9B1 ASN 458 HB2 -0.06 -0.03 -0.04 -0.04 2.88 2.71 3hn9B1 ASN 458 HB3 -0.03 0.05 0.18 -0.04 2.79 2.94 3hn9B1 ASN 458 HD21 -0.06 0.57 0.08 -0.04 7.03 7.58 3hn9B1 ASN 458 HD22 -0.08 0.36 -0.22 -0.04 7.74 7.75 3hn9B1 THR 459 H 0.00 0.57 0.27 -0.55 8.28 8.58 3hn9B1 THR 459 HA -0.00 0.14 0.58 -0.75 4.39 4.35 3hn9B1 THR 459 HB 0.01 -0.02 0.09 -0.04 4.32 4.35 3hn9B1 THR 459 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 3hn9B1 SER 460 H -0.00 0.05 -0.08 -0.55 8.46 7.88 3hn9B1 SER 460 HA 0.00 0.21 0.60 -0.75 4.49 4.55 3hn9B1 SER 460 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 3hn9B1 SER 460 HB3 0.01 0.04 0.12 -0.04 3.93 4.05 3hn9B1 GLU 461 H -0.00 0.15 0.12 -0.55 8.60 8.32 3hn9B1 GLU 461 HA -0.01 0.23 0.83 -0.75 4.29 4.58 3hn9B1 GLU 461 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.14 3hn9B1 GLU 461 HB3 -0.01 0.00 0.21 -0.04 1.99 2.15 3hn9B1 GLU 461 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 3hn9B1 GLU 461 HG3 -0.00 0.05 -0.13 -0.04 2.34 2.21 3hn9B1 GLN 462 H -0.01 0.07 -0.16 -0.55 8.47 7.82 3hn9B1 GLN 462 HA -0.02 0.15 0.84 -0.75 4.36 4.57 3hn9B1 GLN 462 HB2 -0.01 0.02 -0.03 -0.04 2.15 2.09 3hn9B1 GLN 462 HB3 -0.01 -0.08 0.07 -0.04 2.02 1.97 3hn9B1 GLN 462 HG2 -0.01 0.27 -0.16 -0.04 2.40 2.45 3hn9B1 GLN 462 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.36 3hn9B1 GLN 462 HE21 0.02 -0.02 0.01 -0.04 6.97 6.93 3hn9B1 GLN 462 HE22 0.01 0.06 0.00 -0.04 7.69 7.73 3hn9B1 ASP 463 H -0.04 0.13 0.10 -0.55 8.40 8.04 3hn9B1 ASP 463 HA -0.08 0.06 0.54 -0.75 4.63 4.40 3hn9B1 ASP 463 HB2 -0.06 0.03 0.00 -0.04 2.71 2.63 3hn9B1 ASP 463 HB3 -0.10 0.03 -0.14 -0.04 2.70 2.45 3hn9B1 GLN 464 H -0.14 0.73 0.12 -0.55 8.47 8.63 3hn9B1 GLN 464 HA -0.11 0.25 0.98 -0.75 4.36 4.72 3hn9B1 GLN 464 HB2 -0.12 -0.01 -0.04 -0.04 2.15 1.94 3hn9B1 GLN 464 HB3 -0.28 -0.04 0.13 -0.04 2.02 1.79 3hn9B1 GLN 464 HG2 -0.38 -0.10 -0.08 -0.04 2.40 1.79 3hn9B1 GLN 464 HG3 -0.70 0.14 -0.32 -0.04 2.39 1.47 3hn9B1 GLN 464 HE21 0.26 -0.07 0.05 -0.04 6.97 7.17 3hn9B1 GLN 464 HE22 0.07 0.30 0.03 -0.04 7.69 8.05 3hn9B1 PRO 465 HA -0.22 0.10 0.72 -0.51 4.44 4.53 3hn9B1 PRO 465 HB2 -0.05 0.01 0.04 -0.04 2.28 2.24 3hn9B1 PRO 465 HB3 -0.07 0.06 0.07 -0.04 2.02 2.03 3hn9B1 PRO 465 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 3hn9B1 PRO 465 HG3 -0.07 0.02 -0.00 -0.04 2.03 1.94 3hn9B1 PRO 465 HD2 -0.04 0.08 0.19 -0.04 3.68 3.86 3hn9B1 PRO 465 HD3 -0.07 0.21 -0.06 -0.04 3.65 3.69 3hn9B1 MET 466 H -0.27 0.81 0.28 -0.55 8.47 8.75 3hn9B1 MET 466 HA -1.70 0.18 0.80 -0.75 4.52 3.04 3hn9B1 MET 466 HB2 -0.20 -0.00 -0.11 -0.04 2.15 1.79 3hn9B1 MET 466 HB3 -0.74 -0.07 0.04 -0.04 2.03 1.22 3hn9B1 MET 466 HG2 -2.20 0.01 -0.17 -0.04 2.63 0.22 3hn9B1 MET 466 HG3 -0.87 0.11 -0.53 -0.04 2.56 1.24 3hn9B1 MET 466 HE3 -1.05 -0.01 -0.14 -0.04 2.10 0.86 3hn9B1 GLY 467 H -0.07 0.13 -0.08 -0.55 8.43 7.86 3hn9B1 GLY 467 HA2 0.10 0.09 0.21 -0.51 4.01 3.91 3hn9B1 GLY 467 HA3 0.07 0.18 0.31 -0.51 4.01 4.06 3hn9B1 GLY 468 H 0.14 0.32 0.08 -0.55 8.43 8.43 3hn9B1 GLY 468 HA2 0.11 0.00 0.32 -0.51 4.01 3.93 3hn9B1 GLY 468 HA3 0.14 0.03 0.34 -0.51 4.01 4.01 3hn9B1 TRP 469 H 0.44 0.62 -0.19 -0.55 7.97 8.29 3hn9B1 TRP 469 HA 0.02 0.14 0.51 -0.75 4.62 4.55 3hn9B1 TRP 469 HB2 -0.05 -0.00 0.07 -0.04 3.23 3.21 3hn9B1 TRP 469 HB3 -0.02 0.05 0.06 -0.04 3.23 3.27 3hn9B1 TRP 469 HD1 0.00 0.20 -0.44 -0.04 7.22 6.95 3hn9B1 TRP 469 HE1 -0.02 0.01 0.02 -0.04 10.20 10.16 3hn9B1 TRP 469 HE3 -0.11 0.03 -0.18 -0.04 7.59 7.28 3hn9B1 TRP 469 HZ2 -0.03 0.01 0.02 -0.04 7.44 7.40 3hn9B1 TRP 469 HZ3 -0.06 -0.02 -0.13 -0.04 7.13 6.87 3hn9B1 TRP 469 HH2 -0.04 -0.09 -0.02 -0.04 7.19 7.00 3hn9B1 GLU 470 H 0.16 0.53 0.33 -0.55 8.60 9.06 3hn9B1 GLU 470 HA 0.18 0.32 1.15 -0.75 4.29 5.18 3hn9B1 GLU 470 HB2 0.04 0.00 -0.06 -0.04 2.09 2.04 3hn9B1 GLU 470 HB3 0.06 0.05 -0.27 -0.04 1.99 1.79 3hn9B1 GLU 470 HG2 0.01 0.03 -0.02 -0.04 2.34 2.31 3hn9B1 GLU 470 HG3 0.04 -0.06 -0.22 -0.04 2.34 2.05 3hn9B1 MET 471 H 0.10 0.73 0.36 -0.55 8.47 9.12 3hn9B1 MET 471 HA 0.10 0.32 1.03 -0.75 4.52 5.21 3hn9B1 MET 471 HB2 0.28 -0.04 -0.06 -0.04 2.15 2.29 3hn9B1 MET 471 HB3 -0.06 -0.06 0.17 -0.04 2.03 2.04 3hn9B1 MET 471 HG2 -0.05 0.02 -0.20 -0.04 2.63 2.37 3hn9B1 MET 471 HG3 0.06 0.01 -0.12 -0.04 2.56 2.47 3hn9B1 MET 471 HE3 -0.65 -0.00 -0.09 -0.04 2.10 1.31 3hn9B1 ILE 472 H 0.04 0.73 0.36 -0.55 8.25 8.84 3hn9B1 ILE 472 HA 0.09 0.22 0.80 -0.75 4.18 4.54 3hn9B1 ILE 472 HB 0.03 -0.05 0.15 -0.04 1.89 1.97 3hn9B1 ILE 472 HG12 0.04 0.01 -0.18 -0.04 1.49 1.32 3hn9B1 ILE 472 HG13 0.05 -0.09 -0.46 -0.04 1.21 0.66 3hn9B1 ILE 472 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 3hn9B1 ILE 472 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 3hn9B1 ARG 473 H 0.13 0.74 0.33 -0.55 8.46 9.10 3hn9B1 ARG 473 HA -0.02 0.21 1.09 -0.75 4.34 4.87 3hn9B1 ARG 473 HB2 0.02 -0.05 0.01 -0.04 1.90 1.84 3hn9B1 ARG 473 HB3 0.00 0.01 0.19 -0.04 1.80 1.96 3hn9B1 ARG 473 HG2 -0.27 0.05 -0.35 -0.04 1.67 1.06 3hn9B1 ARG 473 HG3 -0.30 -0.02 -0.08 -0.04 1.67 1.23 3hn9B1 ARG 473 HD2 -1.84 0.01 -0.10 -0.04 3.22 1.24 3hn9B1 ARG 473 HD3 -1.03 -0.03 -0.08 -0.04 3.22 2.04 3hn9B1 LYS 474 H -0.03 0.78 0.37 -0.55 8.42 8.98 3hn9B1 LYS 474 HA -0.03 0.31 1.12 -0.75 4.32 4.96 3hn9B1 LYS 474 HB2 -0.01 -0.07 -0.10 -0.04 1.87 1.66 3hn9B1 LYS 474 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.87 3hn9B1 LYS 474 HG2 -0.00 -0.04 -0.33 -0.04 1.46 1.05 3hn9B1 LYS 474 HG3 -0.01 0.07 -0.23 -0.04 1.46 1.25 3hn9B1 LYS 474 HD2 -0.00 0.04 -0.12 -0.04 1.69 1.57 3hn9B1 LYS 474 HD3 -0.00 -0.04 -0.12 -0.04 1.68 1.48 3hn9B1 LYS 474 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.84 3hn9B1 LYS 474 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 3hn9B1 ILE 475 H -0.04 0.69 0.22 -0.55 8.25 8.57 3hn9B1 ILE 475 HA 0.01 0.24 0.81 -0.75 4.18 4.50 3hn9B1 ILE 475 HB -0.02 -0.03 0.12 -0.04 1.89 1.92 3hn9B1 ILE 475 HG12 0.04 0.11 0.02 -0.04 1.49 1.62 3hn9B1 ILE 475 HG13 -0.08 -0.13 -0.63 -0.04 1.21 0.34 3hn9B1 ILE 475 HG23 0.05 0.03 -0.10 -0.04 0.93 0.87 3hn9B1 ILE 475 HD13 -0.06 0.00 -0.09 -0.04 0.88 0.69 3hn9B1 GLY 476 H 0.02 0.20 0.09 -0.55 8.43 8.19 3hn9B1 GLY 476 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 3hn9B1 GLY 476 HA3 0.01 -0.00 0.38 -0.51 4.01 3.88 3hn9B1 ASP 477 H -0.00 0.11 0.22 -0.55 8.40 8.18 3hn9B1 ASP 477 HA -0.00 0.16 0.50 -0.75 4.63 4.53 3hn9B1 ASP 477 HB2 -0.00 0.00 0.18 -0.04 2.71 2.85 3hn9B1 ASP 477 HB3 -0.00 -0.03 0.08 -0.04 2.70 2.71 3hn9B1 THR 478 H -0.01 0.57 -0.26 -0.55 8.28 8.03 3hn9B1 THR 478 HA -0.02 0.15 1.01 -0.75 4.39 4.78 3hn9B1 THR 478 HB -0.03 0.04 0.11 -0.04 4.32 4.40 3hn9B1 THR 478 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 3hn9B1 SER 479 H -0.01 0.22 0.15 -0.55 8.46 8.27 3hn9B1 SER 479 HA -0.02 0.40 1.08 -0.75 4.49 5.20 3hn9B1 SER 479 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 3hn9B1 SER 479 HB3 0.01 -0.02 -0.10 -0.04 3.93 3.79 3hn9B1 VAL 480 H -0.02 0.65 0.31 -0.55 8.24 8.63 3hn9B1 VAL 480 HA 0.04 0.16 0.98 -0.75 4.13 4.56 3hn9B1 VAL 480 HB -0.18 -0.01 0.11 -0.04 2.12 2.00 3hn9B1 VAL 480 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.75 3hn9B1 VAL 480 HG23 -0.17 0.01 -0.12 -0.04 0.95 0.64 3hn9B1 SER 481 H 0.15 0.19 0.13 -0.55 8.46 8.39 3hn9B1 SER 481 HA 0.15 0.22 0.73 -0.75 4.49 4.83 3hn9B1 SER 481 HB2 0.07 -0.01 -0.03 -0.04 3.95 3.94 3hn9B1 SER 481 HB3 0.08 -0.01 0.11 -0.04 3.93 4.07 3hn9B1 TYR 482 H 0.06 0.84 0.40 -0.55 8.29 9.04 3hn9B1 TYR 482 HA -0.17 0.13 0.85 -0.75 4.56 4.61 3hn9B1 TYR 482 HB2 -1.97 0.02 0.01 -0.04 3.06 1.08 3hn9B1 TYR 482 HB3 -0.83 -0.00 0.16 -0.04 2.98 2.27 3hn9B1 TYR 482 HD2 -0.91 -0.03 -0.14 -0.04 7.15 6.03 3hn9B1 TYR 482 HE2 -1.26 0.01 -0.14 -0.04 6.85 5.42 3hn9B1 LYS 483 H -0.67 0.19 0.09 -0.55 8.42 7.48 3hn9B1 LYS 483 HA -0.13 0.32 1.07 -0.75 4.32 4.82 3hn9B1 LYS 483 HB2 -0.21 -0.06 0.09 -0.04 1.87 1.65 3hn9B1 LYS 483 HB3 -0.10 0.06 -0.06 -0.04 1.79 1.65 3hn9B1 LYS 483 HG2 -0.03 0.05 -0.18 -0.04 1.46 1.25 3hn9B1 LYS 483 HG3 -0.06 -0.02 -0.16 -0.04 1.46 1.17 3hn9B1 LYS 483 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 3hn9B1 LYS 483 HD3 0.00 0.06 -0.08 -0.04 1.68 1.62 3hn9B1 LYS 483 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 3hn9B1 LYS 483 HE3 0.01 0.03 -0.11 -0.04 2.99 2.88 3hn9B1 TYR 484 H 0.20 0.70 0.20 -0.55 8.29 8.83 3hn9B1 TYR 484 HA -0.18 -0.01 0.32 -0.75 4.56 3.94 3hn9B1 TYR 484 HB2 0.05 0.18 0.11 -0.04 3.06 3.37 3hn9B1 TYR 484 HB3 -0.00 -0.05 -0.12 -0.04 2.98 2.77 3hn9B1 TYR 484 HD2 -0.18 0.07 -0.17 -0.04 7.15 6.83 3hn9B1 TYR 484 HE2 -0.11 -0.00 -0.19 -0.04 6.85 6.52 3hn9B1 THR 485 H 0.02 0.06 0.15 -0.55 8.28 7.97 3hn9B1 THR 485 HA 0.00 0.15 0.38 -0.75 4.39 4.17 3hn9B1 THR 485 HB 0.05 -0.03 0.11 -0.04 4.32 4.40 3hn9B1 THR 485 HG23 -0.02 0.03 0.07 -0.04 1.22 1.27 3hn9B1 SER 486 H 0.04 0.18 0.19 -0.55 8.46 8.32 3hn9B1 SER 486 HA 0.06 0.01 0.35 -0.75 4.49 4.16 3hn9B1 SER 486 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 3hn9B1 SER 486 HB3 0.03 0.05 0.14 -0.04 3.93 4.11 3hn9B1 ARG 487 H 0.06 0.03 -0.29 -0.55 8.46 7.71 3hn9B1 ARG 487 HA 0.01 0.26 0.88 -0.75 4.34 4.73 3hn9B1 ARG 487 HB2 0.03 -0.03 0.02 -0.04 1.90 1.87 3hn9B1 ARG 487 HB3 0.00 0.02 0.12 -0.04 1.80 1.90 3hn9B1 ARG 487 HG2 0.01 0.07 -0.02 -0.04 1.67 1.68 3hn9B1 ARG 487 HG3 0.02 -0.06 -0.18 -0.04 1.67 1.41 3hn9B1 ARG 487 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 3hn9B1 ARG 487 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 3hn9B1 TYR 488 H 0.15 0.48 -0.21 -0.55 8.29 8.17 3hn9B1 TYR 488 HA -0.00 0.05 0.46 -0.75 4.56 4.32 3hn9B1 TYR 488 HB2 0.08 -0.10 0.07 -0.04 3.06 3.07 3hn9B1 TYR 488 HB3 0.04 -0.01 -0.07 -0.04 2.98 2.90 3hn9B1 TYR 488 HD2 -0.06 -0.07 -0.16 -0.04 7.15 6.82 3hn9B1 TYR 488 HE2 -0.03 -0.04 -0.09 -0.04 6.85 6.65 3hn9B1 VAL 489 H -0.69 0.24 0.21 -0.55 8.24 7.45 3hn9B1 VAL 489 HA -0.35 0.15 0.81 -0.75 4.13 3.99 3hn9B1 VAL 489 HB -0.26 -0.01 0.04 -0.04 2.12 1.85 3hn9B1 VAL 489 HG13 -0.18 -0.03 -0.50 -0.04 0.97 0.22 3hn9B1 VAL 489 HG23 -0.14 0.04 -0.16 -0.04 0.95 0.64 3hn9B1 LEU 490 H -0.33 0.62 0.11 -0.55 8.37 8.23 3hn9B1 LEU 490 HA -0.19 0.16 0.84 -0.75 4.35 4.40 3hn9B1 LEU 490 HB2 0.01 -0.03 -0.03 -0.04 1.64 1.55 3hn9B1 LEU 490 HB3 -0.17 -0.03 0.11 -0.04 1.64 1.50 3hn9B1 LEU 490 HG -0.05 0.12 -0.23 -0.04 1.64 1.43 3hn9B1 LEU 490 HD13 0.06 -0.02 -0.36 -0.04 0.93 0.57 3hn9B1 LEU 490 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.57 3hn9B1 LYS 491 H -0.11 0.19 0.01 -0.55 8.42 7.94 3hn9B1 LYS 491 HA -0.10 -0.07 0.24 -0.75 4.32 3.64 3hn9B1 LYS 491 HB2 -0.06 0.03 0.05 -0.04 1.87 1.85 3hn9B1 LYS 491 HB3 -0.05 0.07 0.03 -0.04 1.79 1.80 3hn9B1 LYS 491 HG2 -0.11 -0.06 -0.08 -0.04 1.46 1.17 3hn9B1 LYS 491 HG3 -0.10 0.06 0.01 -0.04 1.46 1.38 3hn9B1 LYS 491 HD2 -0.05 0.03 0.00 -0.04 1.69 1.63 3hn9B1 LYS 491 HD3 -0.05 0.01 0.00 -0.04 1.68 1.60 3hn9B1 LYS 491 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 3hn9B1 LYS 491 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.81 3hn9B1 ALA 492 H -0.05 -0.02 -0.09 -0.55 8.40 7.70 3hn9B1 ALA 492 HA -0.03 0.10 0.23 -0.75 4.34 3.88 3hn9B1 ALA 492 HB3 -0.02 -0.01 -0.25 -0.04 1.41 1.08 3hn9B1 GLY 493 H -0.02 0.28 0.11 -0.55 8.43 8.26 3hn9B1 GLY 493 HA2 -0.01 0.07 0.41 -0.51 4.01 3.97 3hn9B1 GLY 493 HA3 -0.01 -0.05 0.42 -0.51 4.01 3.87 3hn9B1 GLN 494 H -0.02 0.43 -0.32 -0.55 8.47 8.02 3hn9B1 GLN 494 HA -0.00 0.13 0.47 -0.75 4.36 4.21 3hn9B1 GLN 494 HB2 -0.02 -0.06 -0.03 -0.04 2.15 2.00 3hn9B1 GLN 494 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 3hn9B1 GLN 494 HG2 -0.03 0.19 -0.28 -0.04 2.40 2.24 3hn9B1 GLN 494 HG3 -0.02 -0.11 -0.04 -0.04 2.39 2.17 3hn9B1 GLN 494 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3hn9B1 GLN 494 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 3hn9B1 THR 495 H 0.01 0.13 0.21 -0.55 8.28 8.08 3hn9B1 THR 495 HA 0.01 0.24 1.15 -0.75 4.39 5.04 3hn9B1 THR 495 HB 0.00 0.04 0.07 -0.04 4.32 4.40 3hn9B1 THR 495 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 3hn9B1 VAL 496 H 0.03 0.50 0.30 -0.55 8.24 8.51 3hn9B1 VAL 496 HA 0.07 0.31 0.78 -0.75 4.13 4.53 3hn9B1 VAL 496 HB 0.21 0.10 0.00 -0.04 2.12 2.39 3hn9B1 VAL 496 HG13 0.08 -0.04 -0.04 -0.04 0.97 0.93 3hn9B1 VAL 496 HG23 -0.02 -0.02 -0.22 -0.04 0.95 0.65 3hn9B1 THR 497 H 0.01 0.87 0.34 -0.55 8.28 8.95 3hn9B1 THR 497 HA -0.14 0.23 1.17 -0.75 4.39 4.88 3hn9B1 THR 497 HB -0.09 -0.01 0.18 -0.04 4.32 4.36 3hn9B1 THR 497 HG23 -1.14 -0.02 -0.25 -0.04 1.22 -0.22 3hn9B1 ILE 498 H -0.16 0.73 0.31 -0.55 8.25 8.58 3hn9B1 ILE 498 HA -0.15 0.19 0.87 -0.75 4.18 4.35 3hn9B1 ILE 498 HB -0.29 -0.06 0.19 -0.04 1.89 1.69 3hn9B1 ILE 498 HG12 -0.28 0.05 -0.12 -0.04 1.49 1.10 3hn9B1 ILE 498 HG13 -0.86 -0.01 -0.11 -0.04 1.21 0.19 3hn9B1 ILE 498 HG23 -0.78 -0.00 -0.24 -0.04 0.93 -0.14 3hn9B1 ILE 498 HD13 -0.66 0.01 -0.25 -0.04 0.88 -0.07 3hn9B1 TRP 499 H 0.30 0.79 0.34 -0.55 7.97 8.85 3hn9B1 TRP 499 HA 0.28 0.17 0.81 -0.75 4.62 5.12 3hn9B1 TRP 499 HB2 0.09 -0.01 0.00 -0.04 3.23 3.27 3hn9B1 TRP 499 HB3 0.11 0.09 -0.05 -0.04 3.23 3.35 3hn9B1 TRP 499 HD1 0.01 0.06 -0.11 -0.04 7.22 7.13 3hn9B1 TRP 499 HE1 -0.07 0.01 -0.08 -0.04 10.20 10.02 3hn9B1 TRP 499 HE3 0.12 0.08 -0.04 -0.04 7.59 7.72 3hn9B1 TRP 499 HZ2 -0.23 0.01 -0.09 -0.04 7.44 7.09 3hn9B1 TRP 499 HZ3 0.14 -0.02 -0.10 -0.04 7.13 7.11 3hn9B1 TRP 499 HH2 -0.16 -0.00 -0.09 -0.04 7.19 6.90 3hn9B1 ALA 500 H 0.42 0.63 0.31 -0.55 8.40 9.21 3hn9B1 ALA 500 HA 0.41 0.18 0.60 -0.75 4.34 4.78 3hn9B1 ALA 500 HB3 0.20 -0.02 -0.02 -0.04 1.41 1.53 3hn9B1 ALA 501 H 0.17 0.70 0.33 -0.55 8.40 9.05 3hn9B1 ALA 501 HA 0.14 0.07 0.32 -0.75 4.34 4.12 3hn9B1 ALA 501 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 3hn9B1 ASN 502 H 0.09 0.08 -0.24 -0.55 8.53 7.90 3hn9B1 ASN 502 HA 0.03 0.22 0.86 -0.75 4.76 5.11 3hn9B1 ASN 502 HB2 0.01 0.06 0.16 -0.04 2.88 3.08 3hn9B1 ASN 502 HB3 0.03 0.01 -0.02 -0.04 2.79 2.77 3hn9B1 ASN 502 HD21 0.00 0.04 0.06 -0.04 7.03 7.10 3hn9B1 ASN 502 HD22 0.01 0.06 0.05 -0.04 7.74 7.81 3hn9B1 ALA 503 H 0.09 0.41 -0.37 -0.55 8.40 7.99 3hn9B1 ALA 503 HA 0.06 0.14 0.58 -0.75 4.34 4.37 3hn9B1 ALA 503 HB3 0.31 0.00 0.10 -0.04 1.41 1.79 3hn9B1 GLY 504 H -0.02 0.11 -0.30 -0.55 8.43 7.67 3hn9B1 GLY 504 HA2 -0.06 0.02 0.19 -0.51 4.01 3.65 3hn9B1 GLY 504 HA3 -0.08 0.12 0.43 -0.51 4.01 3.96 3hn9B1 VAL 505 H -0.21 0.02 -0.33 -0.55 8.24 7.17 3hn9B1 VAL 505 HA -0.37 0.16 0.79 -0.75 4.13 3.96 3hn9B1 VAL 505 HB -1.04 -0.05 -0.09 -0.04 2.12 0.90 3hn9B1 VAL 505 HG13 -1.04 -0.00 -0.24 -0.04 0.97 -0.36 3hn9B1 VAL 505 HG23 -1.41 0.03 -0.20 -0.04 0.95 -0.68 3hn9B1 THR 506 H -0.21 0.17 0.07 -0.55 8.28 7.76 3hn9B1 THR 506 HA -0.07 0.07 0.73 -0.75 4.39 4.36 3hn9B1 THR 506 HB -0.08 -0.00 0.07 -0.04 4.32 4.26 3hn9B1 THR 506 HG23 -0.03 0.08 -0.05 -0.04 1.22 1.18 3hn9B1 ALA 507 H -0.01 0.07 0.09 -0.55 8.40 7.99 3hn9B1 ALA 507 HA 0.04 0.02 0.24 -0.75 4.34 3.88 3hn9B1 ALA 507 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 3hn9B1 SER 508 H 0.06 0.59 0.14 -0.55 8.46 8.70 3hn9B1 SER 508 HA 0.03 0.11 0.50 -0.75 4.49 4.37 3hn9B1 SER 508 HB2 -0.01 0.13 -0.03 -0.04 3.95 4.00 3hn9B1 SER 508 HB3 0.03 -0.08 0.14 -0.04 3.93 3.98 3hn9B1 PRO 509 HA 0.12 -0.04 0.40 -0.51 4.44 4.41 3hn9B1 PRO 509 HB2 0.08 0.06 0.01 -0.04 2.28 2.38 3hn9B1 PRO 509 HB3 0.12 0.01 0.09 -0.04 2.02 2.20 3hn9B1 PRO 509 HG2 0.06 0.05 0.05 -0.04 2.03 2.15 3hn9B1 PRO 509 HG3 0.07 0.00 0.08 -0.04 2.03 2.14 3hn9B1 PRO 509 HD2 0.04 0.14 0.11 -0.04 3.68 3.93 3hn9B1 PRO 509 HD3 0.04 0.12 -0.14 -0.04 3.65 3.63 3hn9B1 PRO 510 HA 0.22 -0.01 0.37 -0.51 4.44 4.51 3hn9B1 PRO 510 HB2 0.12 0.06 0.13 -0.04 2.28 2.55 3hn9B1 PRO 510 HB3 0.06 -0.00 0.12 -0.04 2.02 2.16 3hn9B1 PRO 510 HG2 0.04 0.07 0.01 -0.04 2.03 2.11 3hn9B1 PRO 510 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 3hn9B1 PRO 510 HD2 0.04 0.10 0.30 -0.04 3.68 4.08 3hn9B1 PRO 510 HD3 0.03 0.10 0.23 -0.04 3.65 3.97 3hn9B1 THR 511 H 0.09 0.34 0.12 -0.55 8.28 8.28 3hn9B1 THR 511 HA 0.10 0.30 0.55 -0.75 4.39 4.59 3hn9B1 THR 511 HB 0.06 -0.05 0.08 -0.04 4.32 4.37 3hn9B1 THR 511 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 3hn9B1 ASP 512 H 0.11 0.39 -0.12 -0.55 8.40 8.24 3hn9B1 ASP 512 HA 0.24 0.26 0.92 -0.75 4.63 5.29 3hn9B1 ASP 512 HB2 0.12 -0.07 0.10 -0.04 2.71 2.83 3hn9B1 ASP 512 HB3 0.33 0.03 -0.07 -0.04 2.70 2.95 3hn9B1 LEU 513 H 0.16 0.78 0.33 -0.55 8.37 9.09 3hn9B1 LEU 513 HA 0.10 0.09 0.86 -0.75 4.35 4.64 3hn9B1 LEU 513 HB2 -0.10 0.01 -0.12 -0.04 1.64 1.39 3hn9B1 LEU 513 HB3 0.02 -0.00 0.04 -0.04 1.64 1.65 3hn9B1 LEU 513 HG -0.02 0.03 -0.37 -0.04 1.64 1.25 3hn9B1 LEU 513 HD13 -0.31 0.00 -0.11 -0.04 0.93 0.48 3hn9B1 LEU 513 HD23 0.08 0.04 -0.20 -0.04 0.89 0.77 3hn9B1 ILE 514 H 0.11 0.14 0.16 -0.55 8.25 8.11 3hn9B1 ILE 514 HA 0.26 0.25 0.80 -0.75 4.18 4.74 3hn9B1 ILE 514 HB 0.13 -0.05 0.07 -0.04 1.89 2.00 3hn9B1 ILE 514 HG12 0.09 -0.12 -0.05 -0.04 1.49 1.37 3hn9B1 ILE 514 HG13 0.07 0.04 -0.02 -0.04 1.21 1.26 3hn9B1 ILE 514 HG23 0.18 0.04 -0.21 -0.04 0.93 0.89 3hn9B1 ILE 514 HD13 0.12 0.04 -0.45 -0.04 0.88 0.56 3hn9B1 TRP 515 H 0.40 0.91 0.22 -0.55 7.97 8.95 3hn9B1 TRP 515 HA 0.18 0.06 0.73 -0.75 4.62 4.84 3hn9B1 TRP 515 HB2 0.06 0.00 -0.14 -0.04 3.23 3.12 3hn9B1 TRP 515 HB3 0.16 -0.02 0.13 -0.04 3.23 3.45 3hn9B1 TRP 515 HD1 0.17 0.08 -0.12 -0.04 7.22 7.30 3hn9B1 TRP 515 HE1 0.09 0.12 -0.19 -0.04 10.20 10.18 3hn9B1 TRP 515 HE3 0.06 0.01 -0.25 -0.04 7.59 7.37 3hn9B1 TRP 515 HZ2 -0.05 0.03 -0.46 -0.04 7.44 6.93 3hn9B1 TRP 515 HZ3 -0.58 -0.02 -0.15 -0.04 7.13 6.34 3hn9B1 TRP 515 HH2 -0.31 0.00 -0.08 -0.04 7.19 6.76 3hn9B1 LYS 516 H 0.36 0.21 0.09 -0.55 8.42 8.53 3hn9B1 LYS 516 HA 0.17 -0.03 0.23 -0.75 4.32 3.93 3hn9B1 LYS 516 HB2 0.14 0.03 0.13 -0.04 1.87 2.13 3hn9B1 LYS 516 HB3 0.16 0.03 0.11 -0.04 1.79 2.04 3hn9B1 LYS 516 HG2 0.09 0.02 -0.13 -0.04 1.46 1.40 3hn9B1 LYS 516 HG3 0.08 -0.02 0.04 -0.04 1.46 1.52 3hn9B1 LYS 516 HD2 0.06 -0.00 0.02 -0.04 1.69 1.73 3hn9B1 LYS 516 HD3 0.07 0.02 -0.04 -0.04 1.68 1.68 3hn9B1 LYS 516 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 3hn9B1 LYS 516 HE3 0.04 0.01 -0.02 -0.04 2.99 2.99 3hn9B1 ASN 517 H 0.09 0.08 0.17 -0.55 8.53 8.33 3hn9B1 ASN 517 HA 0.04 -0.02 0.32 -0.75 4.76 4.35 3hn9B1 ASN 517 HB2 0.05 0.15 0.04 -0.04 2.88 3.07 3hn9B1 ASN 517 HB3 0.02 -0.00 0.23 -0.04 2.79 2.99 3hn9B1 ASN 517 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 3hn9B1 ASN 517 HD22 0.03 0.01 0.07 -0.04 7.74 7.81 3hn9B1 GLN 518 H 0.05 0.40 -0.30 -0.55 8.47 8.08 3hn9B1 GLN 518 HA -0.14 0.16 0.91 -0.75 4.36 4.54 3hn9B1 GLN 518 HB2 -0.58 -0.00 -0.04 -0.04 2.15 1.49 3hn9B1 GLN 518 HB3 -0.81 0.03 -0.06 -0.04 2.02 1.14 3hn9B1 GLN 518 HG2 -0.19 0.15 -0.32 -0.04 2.40 2.00 3hn9B1 GLN 518 HG3 -1.02 -0.05 -0.12 -0.04 2.39 1.16 3hn9B1 GLN 518 HE21 -0.09 -0.05 0.03 -0.04 6.97 6.82 3hn9B1 GLN 518 HE22 -0.06 0.01 -0.04 -0.04 7.69 7.57 3hn9B1 ASN 519 H -0.04 0.19 0.07 -0.55 8.53 8.21 3hn9B1 ASN 519 HA 0.06 -0.11 0.62 -0.75 4.76 4.58 3hn9B1 ASN 519 HB2 0.01 0.06 0.08 -0.04 2.88 2.99 3hn9B1 ASN 519 HB3 0.02 0.07 0.10 -0.04 2.79 2.95 3hn9B1 ASN 519 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 3hn9B1 ASN 519 HD22 0.01 0.06 -0.01 -0.04 7.74 7.75 3hn9B1 SER 520 H 0.02 0.02 0.12 -0.55 8.46 8.07 3hn9B1 SER 520 HA -0.21 0.18 0.51 -0.75 4.49 4.22 3hn9B1 SER 520 HB2 -0.27 0.11 -0.01 -0.04 3.95 3.74 3hn9B1 SER 520 HB3 -0.07 -0.08 0.07 -0.04 3.93 3.80 3hn9B1 TRP 521 H -0.73 0.46 0.31 -0.55 7.97 7.46 3hn9B1 TRP 521 HA -0.06 0.20 0.60 -0.75 4.62 4.60 3hn9B1 TRP 521 HB2 -0.06 -0.03 0.14 -0.04 3.23 3.24 3hn9B1 TRP 521 HB3 -0.13 0.04 -0.02 -0.04 3.23 3.09 3hn9B1 TRP 521 HD1 -0.02 0.03 -0.16 -0.04 7.22 7.03 3hn9B1 TRP 521 HE1 -0.01 0.00 -0.09 -0.04 10.20 10.06 3hn9B1 TRP 521 HE3 -0.17 0.20 -0.04 -0.04 7.59 7.55 3hn9B1 TRP 521 HZ2 -0.02 0.04 -0.25 -0.04 7.44 7.17 3hn9B1 TRP 521 HZ3 0.10 -0.04 -0.23 -0.04 7.13 6.91 3hn9B1 TRP 521 HH2 0.18 -0.07 -0.40 -0.04 7.19 6.86 3hn9B1 GLY 522 H -0.19 0.07 -0.12 -0.55 8.43 7.64 3hn9B1 GLY 522 HA2 -0.07 0.00 0.22 -0.51 4.01 3.65 3hn9B1 GLY 522 HA3 0.00 0.14 0.27 -0.51 4.01 3.91 3hn9B1 THR 523 H -0.07 0.23 0.20 -0.55 8.28 8.09 3hn9B1 THR 523 HA -0.06 0.31 0.92 -0.75 4.39 4.80 3hn9B1 THR 523 HB -0.12 -0.03 -0.02 -0.04 4.32 4.10 3hn9B1 THR 523 HG23 -0.11 0.07 0.05 -0.04 1.22 1.19 3hn9B1 GLY 524 H -0.62 0.22 0.16 -0.55 8.43 7.63 3hn9B1 GLY 524 HA2 -1.99 -0.00 0.32 -0.51 4.01 1.84 3hn9B1 GLY 524 HA3 -0.55 0.08 0.26 -0.51 4.01 3.29 3hn9B1 GLU 525 H -0.16 0.13 -0.41 -0.55 8.60 7.61 3hn9B1 GLU 525 HA 0.02 0.18 0.98 -0.75 4.29 4.71 3hn9B1 GLU 525 HB2 -0.03 0.04 -0.06 -0.04 2.09 2.00 3hn9B1 GLU 525 HB3 0.05 0.04 -0.06 -0.04 1.99 1.98 3hn9B1 GLU 525 HG2 0.06 0.07 -0.03 -0.04 2.34 2.40 3hn9B1 GLU 525 HG3 0.03 -0.02 0.12 -0.04 2.34 2.43 3hn9B1 ASP 526 H 0.14 0.08 0.18 -0.55 8.40 8.26 3hn9B1 ASP 526 HA 0.19 0.12 0.35 -0.75 4.63 4.54 3hn9B1 ASP 526 HB2 0.06 -0.08 0.19 -0.04 2.71 2.84 3hn9B1 ASP 526 HB3 0.04 0.09 0.12 -0.04 2.70 2.91 3hn9B1 VAL 527 H 0.07 0.41 0.45 -0.55 8.24 8.62 3hn9B1 VAL 527 HA 0.05 0.33 1.19 -0.75 4.13 4.95 3hn9B1 VAL 527 HB 0.11 -0.12 0.10 -0.04 2.12 2.18 3hn9B1 VAL 527 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 3hn9B1 VAL 527 HG23 0.24 0.05 -0.10 -0.04 0.95 1.10 3hn9B1 LYS 528 H 0.01 0.62 0.39 -0.55 8.42 8.88 3hn9B1 LYS 528 HA 0.01 0.20 1.09 -0.75 4.32 4.87 3hn9B1 LYS 528 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.80 3hn9B1 LYS 528 HB3 0.00 -0.00 0.13 -0.04 1.79 1.89 3hn9B1 LYS 528 HG2 0.01 -0.02 -0.30 -0.04 1.46 1.10 3hn9B1 LYS 528 HG3 0.01 0.02 -0.04 -0.04 1.46 1.40 3hn9B1 LYS 528 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 3hn9B1 LYS 528 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 3hn9B1 LYS 528 HE2 0.00 -0.00 -0.12 -0.04 2.99 2.83 3hn9B1 LYS 528 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.83 3hn9B1 VAL 529 H 0.02 0.79 0.44 -0.55 8.24 8.94 3hn9B1 VAL 529 HA 0.01 0.40 1.19 -0.75 4.13 4.98 3hn9B1 VAL 529 HB 0.03 -0.05 0.13 -0.04 2.12 2.19 3hn9B1 VAL 529 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 3hn9B1 VAL 529 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.79 3hn9B1 ILE 530 H 0.02 0.60 0.38 -0.55 8.25 8.70 3hn9B1 ILE 530 HA 0.02 0.24 1.04 -0.75 4.18 4.73 3hn9B1 ILE 530 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 3hn9B1 ILE 530 HG12 0.01 -0.04 -0.46 -0.04 1.49 0.96 3hn9B1 ILE 530 HG13 0.00 0.01 -0.10 -0.04 1.21 1.09 3hn9B1 ILE 530 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.75 3hn9B1 ILE 530 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.81 3hn9B1 LEU 531 H 0.02 0.60 0.34 -0.55 8.37 8.78 3hn9B1 LEU 531 HA 0.09 0.30 1.04 -0.75 4.35 5.03 3hn9B1 LEU 531 HB2 0.10 -0.02 -0.07 -0.04 1.64 1.61 3hn9B1 LEU 531 HB3 0.07 -0.13 0.13 -0.04 1.64 1.66 3hn9B1 LEU 531 HG 0.25 0.01 -0.31 -0.04 1.64 1.55 3hn9B1 LEU 531 HD13 0.27 0.05 -0.17 -0.04 0.93 1.05 3hn9B1 LEU 531 HD23 0.28 -0.01 -0.20 -0.04 0.89 0.92 3hn9B1 LYS 532 H 0.02 0.97 0.40 -0.55 8.42 9.26 3hn9B1 LYS 532 HA -0.21 0.20 1.03 -0.75 4.32 4.58 3hn9B1 LYS 532 HB2 -0.07 -0.01 0.05 -0.04 1.87 1.80 3hn9B1 LYS 532 HB3 -0.15 -0.04 -0.23 -0.04 1.79 1.32 3hn9B1 LYS 532 HG2 -0.07 -0.05 -0.36 -0.04 1.46 0.94 3hn9B1 LYS 532 HG3 -0.03 -0.03 -0.32 -0.04 1.46 1.03 3hn9B1 LYS 532 HD2 -0.02 -0.03 -0.13 -0.04 1.69 1.48 3hn9B1 LYS 532 HD3 -0.05 0.08 -0.14 -0.04 1.68 1.53 3hn9B1 LYS 532 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.81 3hn9B1 LYS 532 HE3 -0.02 -0.05 -0.12 -0.04 2.99 2.76 3hn9B1 ASN 533 H -0.55 0.47 0.20 -0.55 8.53 8.10 3hn9B1 ASN 533 HA -2.80 0.16 0.56 -0.75 4.76 1.93 3hn9B1 ASN 533 HB2 -0.97 -0.04 0.19 -0.04 2.88 2.02 3hn9B1 ASN 533 HB3 -1.38 0.05 0.09 -0.04 2.79 1.50 3hn9B1 ASN 533 HD21 -0.19 0.03 -0.03 -0.04 7.03 6.80 3hn9B1 ASN 533 HD22 -0.28 0.05 0.00 -0.04 7.74 7.47 3hn9B1 SER 534 H -0.40 0.16 0.10 -0.55 8.46 7.77 3hn9B1 SER 534 HA -0.03 0.32 0.30 -0.75 4.49 4.32 3hn9B1 SER 534 HB2 0.06 -0.01 0.03 -0.04 3.95 3.99 3hn9B1 SER 534 HB3 0.21 0.27 0.03 -0.04 3.93 4.40 3hn9B1 GLN 535 H -0.17 -0.01 -0.22 -0.55 8.47 7.52 3hn9B1 GLN 535 HA -0.05 0.22 0.69 -0.75 4.36 4.46 3hn9B1 GLN 535 HB2 -0.11 -0.08 0.00 -0.04 2.15 1.93 3hn9B1 GLN 535 HB3 -0.06 0.05 0.14 -0.04 2.02 2.11 3hn9B1 GLN 535 HG2 -0.03 0.04 0.01 -0.04 2.40 2.37 3hn9B1 GLN 535 HG3 -0.03 0.03 -0.06 -0.04 2.39 2.29 3hn9B1 GLN 535 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 3hn9B1 GLN 535 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.66 3hn9B1 GLY 536 H -0.15 0.47 -0.61 -0.55 8.43 7.60 3hn9B1 GLY 536 HA2 -0.09 0.07 0.19 -0.51 4.01 3.67 3hn9B1 GLY 536 HA3 -0.07 0.09 0.41 -0.51 4.01 3.94 3hn9B1 GLU 537 H -0.18 -0.05 -0.36 -0.55 8.60 7.46 3hn9B1 GLU 537 HA -0.09 0.17 0.65 -0.75 4.29 4.27 3hn9B1 GLU 537 HB2 -0.18 -0.13 -0.02 -0.04 2.09 1.71 3hn9B1 GLU 537 HB3 -0.11 0.11 -0.09 -0.04 1.99 1.86 3hn9B1 GLU 537 HG2 -0.07 0.05 -0.06 -0.04 2.34 2.23 3hn9B1 GLU 537 HG3 -0.09 0.08 -0.22 -0.04 2.34 2.07 3hn9B1 GLU 538 H -0.08 0.17 0.16 -0.55 8.60 8.30 3hn9B1 GLU 538 HA -0.09 0.16 0.54 -0.75 4.29 4.14 3hn9B1 GLU 538 HB2 -0.04 0.03 0.08 -0.04 2.09 2.11 3hn9B1 GLU 538 HB3 -0.05 -0.02 0.16 -0.04 1.99 2.05 3hn9B1 GLU 538 HG2 -0.03 -0.07 -0.33 -0.04 2.34 1.87 3hn9B1 GLU 538 HG3 -0.03 0.06 0.06 -0.04 2.34 2.39 3hn9B1 VAL 539 H -0.12 0.58 0.46 -0.55 8.24 8.60 3hn9B1 VAL 539 HA -0.06 0.26 1.10 -0.75 4.13 4.67 3hn9B1 VAL 539 HB -0.04 -0.14 0.12 -0.04 2.12 2.02 3hn9B1 VAL 539 HG13 -0.28 0.05 -0.14 -0.04 0.97 0.56 3hn9B1 VAL 539 HG23 -0.12 0.03 -0.18 -0.04 0.95 0.65 3hn9B1 ALA 540 H -0.01 0.37 0.34 -0.55 8.40 8.54 3hn9B1 ALA 540 HA 0.02 0.21 0.50 -0.75 4.34 4.31 3hn9B1 ALA 540 HB3 0.06 0.02 0.18 -0.04 1.41 1.63 3hn9B1 GLN 541 H 0.02 0.66 0.46 -0.55 8.47 9.06 3hn9B1 GLN 541 HA 0.02 0.32 1.01 -0.75 4.36 4.96 3hn9B1 GLN 541 HB2 0.00 -0.02 -0.20 -0.04 2.15 1.89 3hn9B1 GLN 541 HB3 0.01 -0.07 -0.00 -0.04 2.02 1.91 3hn9B1 GLN 541 HG2 0.01 -0.01 -0.18 -0.04 2.40 2.18 3hn9B1 GLN 541 HG3 0.01 0.08 0.03 -0.04 2.39 2.47 3hn9B1 GLN 541 HE21 -0.00 -0.00 -0.09 -0.04 6.97 6.84 3hn9B1 GLN 541 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.56 3hn9B1 ARG 542 H 0.02 0.65 0.40 -0.55 8.46 8.98 3hn9B1 ARG 542 HA 0.03 0.23 0.84 -0.75 4.34 4.69 3hn9B1 ARG 542 HB2 0.03 0.08 0.10 -0.04 1.90 2.07 3hn9B1 ARG 542 HB3 0.04 -0.12 0.09 -0.04 1.80 1.77 3hn9B1 ARG 542 HG2 0.06 -0.07 -0.12 -0.04 1.67 1.50 3hn9B1 ARG 542 HG3 0.05 0.21 0.23 -0.04 1.67 2.12 3hn9B1 ARG 542 HD2 0.04 -0.17 -0.38 -0.04 3.22 2.66 3hn9B1 ARG 542 HD3 0.05 -0.09 -0.11 -0.04 3.22 3.02 3hn9B1 SER 543 H 0.02 0.54 0.34 -0.55 8.46 8.82 3hn9B1 SER 543 HA 0.01 0.27 1.07 -0.75 4.49 5.09 3hn9B1 SER 543 HB2 -0.01 -0.07 -0.03 -0.04 3.95 3.80 3hn9B1 SER 543 HB3 -0.01 0.09 0.05 -0.04 3.93 4.01 3hn9B1 THR 544 H -0.02 0.73 0.45 -0.55 8.28 8.88 3hn9B1 THR 544 HA -0.24 0.33 1.14 -0.75 4.39 4.86 3hn9B1 THR 544 HB -0.09 -0.06 0.14 -0.04 4.32 4.28 3hn9B1 THR 544 HG23 -0.65 -0.00 -0.10 -0.04 1.22 0.43 3hn9B1 VAL 545 H -0.37 0.96 0.37 -0.55 8.24 8.65 3hn9B1 VAL 545 HA -0.12 0.09 0.89 -0.75 4.13 4.24 3hn9B1 VAL 545 HB -0.13 -0.03 0.07 -0.04 2.12 1.99 3hn9B1 VAL 545 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 3hn9B1 VAL 545 HG23 -0.05 0.00 -0.16 -0.04 0.95 0.70 3hn9B1 PHE 546 H 0.12 0.21 0.07 -0.55 8.34 8.18 3hn9B1 PHE 546 HA -0.04 0.17 0.91 -0.75 4.62 4.91 3hn9B1 PHE 546 HB2 -0.01 0.07 0.10 -0.04 3.15 3.27 3hn9B1 PHE 546 HB3 -0.02 0.04 0.03 -0.04 3.06 3.08 3hn9B1 PHE 546 HD2 -0.01 0.01 -0.27 -0.04 7.28 6.96 3hn9B1 PHE 546 HE2 0.00 0.17 -0.11 -0.04 7.38 7.40 3hn9B1 PHE 546 HZ 0.00 0.06 0.03 -0.04 7.32 7.36 3hn9B1 LYS 547 H 0.05 0.21 0.01 -0.55 8.42 8.14 3hn9B1 LYS 547 HA 0.06 0.23 0.45 -0.75 4.32 4.30 3hn9B1 LYS 547 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 3hn9B1 LYS 547 HB3 0.01 -0.03 -0.13 -0.04 1.79 1.61 3hn9B1 LYS 547 HG2 0.02 0.01 0.05 -0.04 1.46 1.49 3hn9B1 LYS 547 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 3hn9B1 LYS 547 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 3hn9B1 LYS 547 HD3 0.00 0.04 0.02 -0.04 1.68 1.71 3hn9B1 LYS 547 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 3hn9B1 LYS 547 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92