============================================================================= 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 4 0.900 -3.164 44.397 30.960 -99.200 -91.000 PHE 23 1.000 3.284 34.479 36.716 -99.200 -91.000 TRP 39 1.040 21.174 41.454 29.784 -99.200 -91.000 TRP6 39 1.020 19.441 41.762 28.201 -99.200 -91.000 TYR 52 0.840 16.393 37.355 38.988 -99.200 -91.000 TYR 54 0.840 17.197 37.804 34.264 -99.200 -91.000 TYR 58 0.840 18.484 32.748 32.084 -99.200 -91.000 TRP 69 1.040 7.846 30.616 39.022 -99.200 -91.000 TRP6 69 1.020 5.470 30.734 39.060 -99.200 -91.000 TRP 85 1.040 13.421 38.870 42.984 -99.200 -91.000 TRP6 85 1.020 11.813 40.236 41.885 -99.200 -91.000 TRP 91 1.040 4.441 41.601 42.970 -99.200 -91.000 TRP6 91 1.020 5.859 39.919 42.154 -99.200 -91.000 PHE 116 1.000 -4.463 46.491 39.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hn9A1 SER 431 HA 0.01 0.25 0.29 -0.75 4.49 4.28 3hn9A1 SER 431 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 3hn9A1 SER 431 HB3 0.00 -0.18 0.21 -0.04 3.93 3.92 3hn9A1 ILE 432 H -0.04 0.09 0.15 -0.55 8.25 7.91 3hn9A1 ILE 432 HA -0.33 0.17 0.85 -0.75 4.18 4.12 3hn9A1 ILE 432 HB -0.05 -0.05 0.17 -0.04 1.89 1.92 3hn9A1 ILE 432 HG12 -0.88 0.01 0.08 -0.04 1.49 0.66 3hn9A1 ILE 432 HG13 -0.16 -0.06 0.04 -0.04 1.21 0.98 3hn9A1 ILE 432 HG23 -0.05 -0.01 0.08 -0.04 0.93 0.91 3hn9A1 ILE 432 HD13 -0.58 0.01 -0.11 -0.04 0.88 0.17 3hn9A1 SER 433 H -0.40 0.76 0.49 -0.55 8.46 8.76 3hn9A1 SER 433 HA -0.15 0.16 1.01 -0.75 4.49 4.75 3hn9A1 SER 433 HB2 -0.09 0.11 -0.25 -0.04 3.95 3.68 3hn9A1 SER 433 HB3 -0.13 -0.01 0.05 -0.04 3.93 3.79 3hn9A1 HIS 434 H 0.00 0.26 0.26 -0.55 8.41 8.39 3hn9A1 HIS 434 HA -0.06 0.30 1.10 -0.75 4.63 5.22 3hn9A1 HIS 434 HB2 -0.03 -0.02 0.06 -0.04 3.26 3.23 3hn9A1 HIS 434 HB3 -0.03 0.04 0.01 -0.04 3.20 3.18 3hn9A1 HIS 434 HD2 -0.05 0.01 0.02 -0.04 6.97 6.91 3hn9A1 HIS 434 HE1 -0.05 0.01 -0.06 -0.04 7.75 7.61 3hn9A1 SER 435 H 0.06 0.61 0.44 -0.55 8.46 9.03 3hn9A1 SER 435 HA 0.03 0.14 0.82 -0.75 4.49 4.72 3hn9A1 SER 435 HB2 0.00 0.07 -0.20 -0.04 3.95 3.78 3hn9A1 SER 435 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 3hn9A1 ALA 436 H 0.02 0.31 0.26 -0.55 8.40 8.44 3hn9A1 ALA 436 HA 0.02 0.09 0.43 -0.75 4.34 4.13 3hn9A1 ALA 436 HB3 0.02 0.03 0.25 -0.04 1.41 1.67 3hn9A1 SER 437 H 0.01 0.56 0.45 -0.55 8.46 8.94 3hn9A1 SER 437 HA 0.01 0.11 0.50 -0.75 4.49 4.35 3hn9A1 SER 437 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 3hn9A1 SER 437 HB3 0.01 0.14 0.08 -0.04 3.93 4.11 3hn9A1 ALA 438 H 0.01 0.34 0.25 -0.55 8.40 8.46 3hn9A1 ALA 438 HA 0.02 0.23 1.05 -0.75 4.34 4.88 3hn9A1 ALA 438 HB3 0.03 0.00 0.01 -0.04 1.41 1.42 3hn9A1 THR 439 H 0.02 0.58 0.38 -0.55 8.28 8.71 3hn9A1 THR 439 HA 0.01 0.22 1.05 -0.75 4.39 4.91 3hn9A1 THR 439 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 3hn9A1 THR 439 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 3hn9A1 GLY 440 H 0.04 0.11 0.10 -0.55 8.43 8.14 3hn9A1 GLY 440 HA2 0.04 0.28 0.94 -0.51 4.01 4.76 3hn9A1 GLY 440 HA3 0.08 -0.06 0.38 -0.51 4.01 3.90 3hn9A1 ASN 441 H 0.08 0.14 0.14 -0.55 8.53 8.35 3hn9A1 ASN 441 HA 0.02 0.08 0.51 -0.75 4.76 4.62 3hn9A1 ASN 441 HB2 0.03 0.02 0.09 -0.04 2.88 2.99 3hn9A1 ASN 441 HB3 -0.01 0.00 0.07 -0.04 2.79 2.81 3hn9A1 ASN 441 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 3hn9A1 ASN 441 HD22 -0.00 0.11 -0.05 -0.04 7.74 7.75 3hn9A1 VAL 442 H 0.12 0.04 -0.17 -0.55 8.24 7.69 3hn9A1 VAL 442 HA 0.02 0.34 1.00 -0.75 4.13 4.74 3hn9A1 VAL 442 HB 0.19 -0.06 -0.03 -0.04 2.12 2.18 3hn9A1 VAL 442 HG13 0.01 0.01 -0.29 -0.04 0.97 0.66 3hn9A1 VAL 442 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.61 3hn9A1 CYS 443 H 0.03 0.63 0.35 -0.55 8.50 8.95 3hn9A1 CYS 443 HA 0.05 0.15 0.88 -0.75 4.58 4.91 3hn9A1 CYS 443 HB2 0.02 0.03 -0.01 -0.04 2.97 2.97 3hn9A1 CYS 443 HB3 0.03 0.03 -0.13 -0.04 2.97 2.85 3hn9A1 ILE 444 H 0.03 0.22 0.06 -0.55 8.25 8.02 3hn9A1 ILE 444 HA 0.04 0.11 0.87 -0.75 4.18 4.44 3hn9A1 ILE 444 HB 0.03 0.03 -0.02 -0.04 1.89 1.89 3hn9A1 ILE 444 HG12 0.04 0.02 -0.21 -0.04 1.49 1.30 3hn9A1 ILE 444 HG13 0.05 -0.06 -0.32 -0.04 1.21 0.84 3hn9A1 ILE 444 HG23 0.04 0.00 -0.25 -0.04 0.93 0.68 3hn9A1 ILE 444 HD13 0.04 -0.00 -0.33 -0.04 0.88 0.54 3hn9A1 GLU 445 H 0.03 0.49 0.36 -0.55 8.60 8.94 3hn9A1 GLU 445 HA 0.02 0.10 0.41 -0.75 4.29 4.06 3hn9A1 GLU 445 HB2 0.02 -0.05 -0.12 -0.04 2.09 1.89 3hn9A1 GLU 445 HB3 0.03 -0.01 -0.12 -0.04 1.99 1.85 3hn9A1 GLU 445 HG2 0.01 0.00 -0.06 -0.04 2.34 2.26 3hn9A1 GLU 445 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.22 3hn9A1 GLU 446 H 0.06 0.35 0.16 -0.55 8.60 8.62 3hn9A1 GLU 446 HA 0.05 0.15 0.61 -0.75 4.29 4.35 3hn9A1 GLU 446 HB2 0.07 0.14 -0.31 -0.04 2.09 1.96 3hn9A1 GLU 446 HB3 0.18 -0.09 -0.09 -0.04 1.99 1.94 3hn9A1 GLU 446 HG2 0.03 -0.09 -0.57 -0.04 2.34 1.67 3hn9A1 GLU 446 HG3 0.05 0.06 -0.06 -0.04 2.34 2.36 3hn9A1 ILE 447 H 0.06 0.25 0.04 -0.55 8.25 8.05 3hn9A1 ILE 447 HA 0.07 0.14 0.86 -0.75 4.18 4.50 3hn9A1 ILE 447 HB 0.10 -0.01 0.05 -0.04 1.89 1.99 3hn9A1 ILE 447 HG12 0.08 0.02 -0.10 -0.04 1.49 1.44 3hn9A1 ILE 447 HG13 0.07 -0.06 -0.25 -0.04 1.21 0.92 3hn9A1 ILE 447 HG23 0.24 0.03 -0.12 -0.04 0.93 1.04 3hn9A1 ILE 447 HD13 0.06 0.02 -0.22 -0.04 0.88 0.70 3hn9A1 ASP 448 H -0.39 0.63 0.20 -0.55 8.40 8.29 3hn9A1 ASP 448 HA -0.46 0.04 0.31 -0.75 4.63 3.76 3hn9A1 ASP 448 HB2 -2.70 0.15 0.12 -0.04 2.71 0.25 3hn9A1 ASP 448 HB3 -0.78 -0.18 0.27 -0.04 2.70 1.96 3hn9A1 VAL 449 H -0.05 0.19 0.25 -0.55 8.24 8.08 3hn9A1 VAL 449 HA 0.09 0.10 0.58 -0.75 4.13 4.15 3hn9A1 VAL 449 HB 0.07 0.02 -0.01 -0.04 2.12 2.16 3hn9A1 VAL 449 HG13 0.12 0.02 0.10 -0.04 0.97 1.16 3hn9A1 VAL 449 HG23 0.03 -0.00 0.05 -0.04 0.95 0.98 3hn9A1 ASP 450 H -0.13 0.01 -0.23 -0.55 8.40 7.50 3hn9A1 ASP 450 HA -0.09 0.18 0.51 -0.75 4.63 4.46 3hn9A1 ASP 450 HB2 -0.06 -0.07 0.00 -0.04 2.71 2.54 3hn9A1 ASP 450 HB3 -0.08 0.05 0.06 -0.04 2.70 2.69 3hn9A1 GLY 451 H -0.35 0.49 -0.50 -0.55 8.43 7.52 3hn9A1 GLY 451 HA2 -1.29 0.09 0.26 -0.51 4.01 2.55 3hn9A1 GLY 451 HA3 -0.92 0.24 0.38 -0.51 4.01 3.20 3hn9A1 LYS 452 H -0.57 -0.02 -0.11 -0.55 8.42 7.17 3hn9A1 LYS 452 HA -0.39 0.16 0.95 -0.75 4.32 4.29 3hn9A1 LYS 452 HB2 0.18 -0.03 -0.01 -0.04 1.87 1.97 3hn9A1 LYS 452 HB3 0.35 0.01 0.11 -0.04 1.79 2.21 3hn9A1 LYS 452 HG2 -0.09 -0.00 -0.10 -0.04 1.46 1.22 3hn9A1 LYS 452 HG3 -0.17 0.11 -0.38 -0.04 1.46 0.97 3hn9A1 LYS 452 HD2 0.09 -0.04 -0.05 -0.04 1.69 1.64 3hn9A1 LYS 452 HD3 0.11 0.06 0.01 -0.04 1.68 1.82 3hn9A1 LYS 452 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.88 3hn9A1 LYS 452 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3hn9A1 PHE 453 H -0.59 0.11 0.15 -0.55 8.34 7.46 3hn9A1 PHE 453 HA 0.10 0.33 0.70 -0.75 4.62 4.99 3hn9A1 PHE 453 HB2 -1.01 0.08 -0.07 -0.04 3.15 2.11 3hn9A1 PHE 453 HB3 -1.09 0.10 -0.36 -0.04 3.06 1.67 3hn9A1 PHE 453 HD2 -0.24 0.02 -0.41 -0.04 7.28 6.60 3hn9A1 PHE 453 HE2 -0.05 0.03 -0.14 -0.04 7.38 7.18 3hn9A1 PHE 453 HZ -0.04 0.03 -0.10 -0.04 7.32 7.17 3hn9A1 ILE 454 H 0.15 0.53 0.30 -0.55 8.25 8.69 3hn9A1 ILE 454 HA 0.13 0.20 0.79 -0.75 4.18 4.55 3hn9A1 ILE 454 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 3hn9A1 ILE 454 HG12 0.21 -0.00 0.04 -0.04 1.49 1.69 3hn9A1 ILE 454 HG13 0.50 -0.09 -0.53 -0.04 1.21 1.05 3hn9A1 ILE 454 HG23 0.03 0.01 -0.15 -0.04 0.93 0.79 3hn9A1 ILE 454 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 3hn9A1 ARG 455 H 0.13 0.60 0.30 -0.55 8.46 8.93 3hn9A1 ARG 455 HA -0.03 0.32 1.17 -0.75 4.34 5.04 3hn9A1 ARG 455 HB2 -0.04 -0.04 -0.09 -0.04 1.90 1.70 3hn9A1 ARG 455 HB3 0.09 -0.08 0.06 -0.04 1.80 1.82 3hn9A1 ARG 455 HG2 -0.01 0.05 -0.26 -0.04 1.67 1.41 3hn9A1 ARG 455 HG3 -0.07 0.06 -0.13 -0.04 1.67 1.49 3hn9A1 ARG 455 HD2 -0.04 0.03 -0.12 -0.04 3.22 3.05 3hn9A1 ARG 455 HD3 -0.11 -0.02 -0.12 -0.04 3.22 2.94 3hn9A1 LEU 456 H -0.01 0.76 0.45 -0.55 8.37 9.03 3hn9A1 LEU 456 HA 0.02 0.05 1.11 -0.75 4.35 4.78 3hn9A1 LEU 456 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 3hn9A1 LEU 456 HB3 0.01 0.06 -0.03 -0.04 1.64 1.65 3hn9A1 LEU 456 HG 0.04 -0.03 -0.18 -0.04 1.64 1.43 3hn9A1 LEU 456 HD13 0.01 -0.06 -0.28 -0.04 0.93 0.57 3hn9A1 LEU 456 HD23 0.07 -0.01 -0.19 -0.04 0.89 0.72 3hn9A1 LYS 457 H 0.01 0.56 0.31 -0.55 8.42 8.75 3hn9A1 LYS 457 HA -0.00 0.27 0.96 -0.75 4.32 4.78 3hn9A1 LYS 457 HB2 0.00 -0.02 -0.25 -0.04 1.87 1.56 3hn9A1 LYS 457 HB3 0.01 -0.07 -0.07 -0.04 1.79 1.62 3hn9A1 LYS 457 HG2 -0.00 -0.02 -0.59 -0.04 1.46 0.81 3hn9A1 LYS 457 HG3 -0.00 0.19 -0.28 -0.04 1.46 1.32 3hn9A1 LYS 457 HD2 -0.00 -0.06 -0.15 -0.04 1.69 1.45 3hn9A1 LYS 457 HD3 -0.00 -0.06 -0.15 -0.04 1.68 1.43 3hn9A1 LYS 457 HE2 -0.00 0.01 -0.10 -0.04 2.99 2.86 3hn9A1 LYS 457 HE3 -0.00 0.20 -0.11 -0.04 2.99 3.04 3hn9A1 ASN 458 H -0.02 0.67 0.17 -0.55 8.53 8.80 3hn9A1 ASN 458 HA -0.02 0.20 0.76 -0.75 4.76 4.95 3hn9A1 ASN 458 HB2 -0.06 -0.03 -0.03 -0.04 2.88 2.71 3hn9A1 ASN 458 HB3 -0.04 0.07 0.16 -0.04 2.79 2.93 3hn9A1 ASN 458 HD21 -0.07 0.60 0.03 -0.04 7.03 7.55 3hn9A1 ASN 458 HD22 -0.09 0.38 -0.14 -0.04 7.74 7.84 3hn9A1 THR 459 H 0.00 0.60 0.28 -0.55 8.28 8.61 3hn9A1 THR 459 HA -0.00 0.13 0.54 -0.75 4.39 4.30 3hn9A1 THR 459 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 3hn9A1 THR 459 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 3hn9A1 SER 460 H -0.01 0.05 -0.26 -0.55 8.46 7.70 3hn9A1 SER 460 HA -0.00 0.21 0.56 -0.75 4.49 4.50 3hn9A1 SER 460 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.03 3hn9A1 SER 460 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 3hn9A1 GLU 461 H -0.01 0.15 0.14 -0.55 8.60 8.34 3hn9A1 GLU 461 HA -0.01 0.19 0.68 -0.75 4.29 4.40 3hn9A1 GLU 461 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 3hn9A1 GLU 461 HB3 -0.01 0.02 0.16 -0.04 1.99 2.12 3hn9A1 GLU 461 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.27 3hn9A1 GLU 461 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 3hn9A1 GLN 462 H -0.02 0.04 -0.24 -0.55 8.47 7.70 3hn9A1 GLN 462 HA -0.02 0.19 0.90 -0.75 4.36 4.68 3hn9A1 GLN 462 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.07 3hn9A1 GLN 462 HB3 -0.02 0.11 0.02 -0.04 2.02 2.09 3hn9A1 GLN 462 HG2 -0.01 0.06 -0.05 -0.04 2.40 2.36 3hn9A1 GLN 462 HG3 -0.01 -0.16 -0.11 -0.04 2.39 2.07 3hn9A1 GLN 462 HE21 0.01 0.04 -0.00 -0.04 6.97 6.98 3hn9A1 GLN 462 HE22 0.00 -0.08 0.01 -0.04 7.69 7.59 3hn9A1 ASP 463 H -0.04 0.12 0.12 -0.55 8.40 8.06 3hn9A1 ASP 463 HA -0.08 -0.00 0.48 -0.75 4.63 4.27 3hn9A1 ASP 463 HB2 -0.06 0.01 0.10 -0.04 2.71 2.72 3hn9A1 ASP 463 HB3 -0.10 0.04 -0.09 -0.04 2.70 2.50 3hn9A1 GLN 464 H -0.16 0.74 0.13 -0.55 8.47 8.64 3hn9A1 GLN 464 HA -0.14 0.26 1.03 -0.75 4.36 4.76 3hn9A1 GLN 464 HB2 -0.13 0.00 -0.04 -0.04 2.15 1.94 3hn9A1 GLN 464 HB3 -0.27 -0.04 0.14 -0.04 2.02 1.81 3hn9A1 GLN 464 HG2 -0.29 -0.13 -0.06 -0.04 2.40 1.87 3hn9A1 GLN 464 HG3 -0.76 0.11 -0.28 -0.04 2.39 1.41 3hn9A1 GLN 464 HE21 0.15 -0.09 0.06 -0.04 6.97 7.06 3hn9A1 GLN 464 HE22 -0.17 0.47 0.04 -0.04 7.69 7.99 3hn9A1 PRO 465 HA -0.25 0.12 0.69 -0.51 4.44 4.49 3hn9A1 PRO 465 HB2 -0.07 0.02 0.03 -0.04 2.28 2.23 3hn9A1 PRO 465 HB3 -0.09 0.04 0.10 -0.04 2.02 2.02 3hn9A1 PRO 465 HG2 -0.02 0.00 0.12 -0.04 2.03 2.09 3hn9A1 PRO 465 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 3hn9A1 PRO 465 HD2 -0.08 0.14 0.20 -0.04 3.68 3.90 3hn9A1 PRO 465 HD3 -0.10 0.11 -0.09 -0.04 3.65 3.53 3hn9A1 MET 466 H -0.32 0.69 0.25 -0.55 8.47 8.54 3hn9A1 MET 466 HA -2.02 0.21 0.87 -0.75 4.52 2.82 3hn9A1 MET 466 HB2 -0.27 -0.01 -0.12 -0.04 2.15 1.72 3hn9A1 MET 466 HB3 -0.81 -0.08 0.07 -0.04 2.03 1.18 3hn9A1 MET 466 HG2 -1.82 0.02 -0.22 -0.04 2.63 0.56 3hn9A1 MET 466 HG3 -0.71 0.22 -0.36 -0.04 2.56 1.67 3hn9A1 MET 466 HE3 -0.64 -0.01 -0.14 -0.04 2.10 1.27 3hn9A1 GLY 467 H -0.08 0.10 -0.01 -0.55 8.43 7.89 3hn9A1 GLY 467 HA2 0.12 0.15 0.32 -0.51 4.01 4.10 3hn9A1 GLY 467 HA3 0.08 0.22 0.38 -0.51 4.01 4.18 3hn9A1 GLY 468 H 0.17 0.40 0.15 -0.55 8.43 8.60 3hn9A1 GLY 468 HA2 0.12 -0.00 0.33 -0.51 4.01 3.95 3hn9A1 GLY 468 HA3 0.17 0.07 0.38 -0.51 4.01 4.12 3hn9A1 TRP 469 H 0.48 0.43 -0.21 -0.55 7.97 8.13 3hn9A1 TRP 469 HA 0.04 0.14 0.38 -0.75 4.62 4.43 3hn9A1 TRP 469 HB2 -0.01 0.04 0.08 -0.04 3.23 3.30 3hn9A1 TRP 469 HB3 0.00 0.00 0.02 -0.04 3.23 3.21 3hn9A1 TRP 469 HD1 0.01 0.24 -0.54 -0.04 7.22 6.89 3hn9A1 TRP 469 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.14 3hn9A1 TRP 469 HE3 -0.11 0.01 -0.17 -0.04 7.59 7.29 3hn9A1 TRP 469 HZ2 -0.03 0.00 0.04 -0.04 7.44 7.41 3hn9A1 TRP 469 HZ3 -0.06 -0.03 -0.12 -0.04 7.13 6.88 3hn9A1 TRP 469 HH2 -0.03 -0.08 -0.01 -0.04 7.19 7.02 3hn9A1 GLU 470 H 0.14 0.64 0.33 -0.55 8.60 9.16 3hn9A1 GLU 470 HA 0.14 0.30 1.15 -0.75 4.29 5.12 3hn9A1 GLU 470 HB2 0.04 0.07 -0.16 -0.04 2.09 2.00 3hn9A1 GLU 470 HB3 0.02 -0.07 0.05 -0.04 1.99 1.95 3hn9A1 GLU 470 HG2 0.04 -0.03 -0.38 -0.04 2.34 1.94 3hn9A1 GLU 470 HG3 0.03 0.06 -0.06 -0.04 2.34 2.33 3hn9A1 MET 471 H 0.10 0.63 0.35 -0.55 8.47 9.01 3hn9A1 MET 471 HA 0.09 0.26 1.04 -0.75 4.52 5.15 3hn9A1 MET 471 HB2 0.21 -0.03 -0.01 -0.04 2.15 2.27 3hn9A1 MET 471 HB3 -0.13 -0.06 0.14 -0.04 2.03 1.94 3hn9A1 MET 471 HG2 -0.07 0.01 -0.21 -0.04 2.63 2.33 3hn9A1 MET 471 HG3 0.03 0.02 -0.07 -0.04 2.56 2.50 3hn9A1 MET 471 HE3 -0.74 -0.01 -0.12 -0.04 2.10 1.19 3hn9A1 ILE 472 H 0.03 0.74 0.38 -0.55 8.25 8.85 3hn9A1 ILE 472 HA 0.10 0.34 1.16 -0.75 4.18 5.02 3hn9A1 ILE 472 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 3hn9A1 ILE 472 HG12 0.04 0.02 -0.20 -0.04 1.49 1.31 3hn9A1 ILE 472 HG13 0.04 -0.09 -0.49 -0.04 1.21 0.63 3hn9A1 ILE 472 HG23 0.03 -0.00 -0.30 -0.04 0.93 0.61 3hn9A1 ILE 472 HD13 0.01 0.00 -0.13 -0.04 0.88 0.71 3hn9A1 ARG 473 H 0.16 0.73 0.31 -0.55 8.46 9.10 3hn9A1 ARG 473 HA -0.02 0.23 1.10 -0.75 4.34 4.89 3hn9A1 ARG 473 HB2 0.03 -0.06 -0.01 -0.04 1.90 1.81 3hn9A1 ARG 473 HB3 -0.03 0.00 0.17 -0.04 1.80 1.89 3hn9A1 ARG 473 HG2 -0.24 0.08 -0.12 -0.04 1.67 1.35 3hn9A1 ARG 473 HG3 -0.62 -0.06 -0.10 -0.04 1.67 0.85 3hn9A1 ARG 473 HD2 -0.31 -0.02 -0.20 -0.04 3.22 2.65 3hn9A1 ARG 473 HD3 -0.56 0.03 -0.17 -0.04 3.22 2.48 3hn9A1 LYS 474 H -0.03 0.89 0.42 -0.55 8.42 9.14 3hn9A1 LYS 474 HA -0.04 0.34 1.20 -0.75 4.32 5.07 3hn9A1 LYS 474 HB2 -0.01 -0.07 -0.08 -0.04 1.87 1.67 3hn9A1 LYS 474 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.80 3hn9A1 LYS 474 HG2 -0.01 0.02 -0.38 -0.04 1.46 1.05 3hn9A1 LYS 474 HG3 -0.01 0.03 -0.36 -0.04 1.46 1.08 3hn9A1 LYS 474 HD2 -0.00 -0.05 -0.14 -0.04 1.69 1.46 3hn9A1 LYS 474 HD3 -0.00 -0.06 -0.10 -0.04 1.68 1.47 3hn9A1 LYS 474 HE2 -0.00 -0.08 -0.08 -0.04 2.99 2.79 3hn9A1 LYS 474 HE3 -0.00 0.08 -0.07 -0.04 2.99 2.96 3hn9A1 ILE 475 H -0.04 0.70 0.21 -0.55 8.25 8.57 3hn9A1 ILE 475 HA 0.00 0.25 0.92 -0.75 4.18 4.60 3hn9A1 ILE 475 HB -0.04 -0.05 0.13 -0.04 1.89 1.89 3hn9A1 ILE 475 HG12 0.01 0.09 -0.04 -0.04 1.49 1.51 3hn9A1 ILE 475 HG13 -0.10 -0.13 -0.57 -0.04 1.21 0.37 3hn9A1 ILE 475 HG23 0.03 0.05 -0.09 -0.04 0.93 0.88 3hn9A1 ILE 475 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.62 3hn9A1 GLY 476 H 0.01 0.23 0.14 -0.55 8.43 8.26 3hn9A1 GLY 476 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 3hn9A1 GLY 476 HA3 0.00 0.01 0.54 -0.51 4.01 4.05 3hn9A1 ASP 477 H -0.01 0.13 0.25 -0.55 8.40 8.23 3hn9A1 ASP 477 HA -0.00 0.16 0.50 -0.75 4.63 4.53 3hn9A1 ASP 477 HB2 -0.00 0.00 0.13 -0.04 2.71 2.80 3hn9A1 ASP 477 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.68 3hn9A1 THR 478 H -0.01 0.45 -0.13 -0.55 8.28 8.03 3hn9A1 THR 478 HA -0.02 0.12 0.86 -0.75 4.39 4.61 3hn9A1 THR 478 HB -0.03 0.10 0.18 -0.04 4.32 4.52 3hn9A1 THR 478 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.00 3hn9A1 SER 479 H -0.01 0.20 0.18 -0.55 8.46 8.28 3hn9A1 SER 479 HA -0.02 0.43 0.99 -0.75 4.49 5.13 3hn9A1 SER 479 HB2 0.01 -0.03 0.03 -0.04 3.95 3.91 3hn9A1 SER 479 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.76 3hn9A1 VAL 480 H 0.01 0.64 0.30 -0.55 8.24 8.63 3hn9A1 VAL 480 HA 0.04 0.17 1.01 -0.75 4.13 4.60 3hn9A1 VAL 480 HB -0.12 -0.03 0.13 -0.04 2.12 2.05 3hn9A1 VAL 480 HG13 -0.10 0.01 -0.06 -0.04 0.97 0.78 3hn9A1 VAL 480 HG23 -0.13 0.02 -0.15 -0.04 0.95 0.64 3hn9A1 SER 481 H 0.16 0.16 0.15 -0.55 8.46 8.39 3hn9A1 SER 481 HA 0.17 0.23 0.84 -0.75 4.49 4.97 3hn9A1 SER 481 HB2 0.10 -0.03 0.06 -0.04 3.95 4.03 3hn9A1 SER 481 HB3 0.06 0.03 -0.13 -0.04 3.93 3.85 3hn9A1 TYR 482 H 0.04 0.70 0.41 -0.55 8.29 8.89 3hn9A1 TYR 482 HA -0.16 0.15 0.79 -0.75 4.56 4.59 3hn9A1 TYR 482 HB2 -1.90 0.03 -0.03 -0.04 3.06 1.12 3hn9A1 TYR 482 HB3 -0.76 -0.04 0.11 -0.04 2.98 2.24 3hn9A1 TYR 482 HD2 -0.92 -0.03 -0.16 -0.04 7.15 5.99 3hn9A1 TYR 482 HE2 -1.12 0.02 -0.13 -0.04 6.85 5.57 3hn9A1 LYS 483 H -0.79 0.20 0.11 -0.55 8.42 7.38 3hn9A1 LYS 483 HA -0.16 0.33 1.07 -0.75 4.32 4.81 3hn9A1 LYS 483 HB2 -0.23 -0.08 0.03 -0.04 1.87 1.55 3hn9A1 LYS 483 HB3 -0.09 0.10 -0.06 -0.04 1.79 1.70 3hn9A1 LYS 483 HG2 -0.09 -0.10 -0.27 -0.04 1.46 0.96 3hn9A1 LYS 483 HG3 -0.06 -0.01 -0.07 -0.04 1.46 1.27 3hn9A1 LYS 483 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.57 3hn9A1 LYS 483 HD3 -0.01 0.09 -0.14 -0.04 1.68 1.58 3hn9A1 LYS 483 HE2 0.01 0.01 -0.12 -0.04 2.99 2.85 3hn9A1 LYS 483 HE3 -0.00 -0.05 -0.15 -0.04 2.99 2.76 3hn9A1 TYR 484 H 0.16 0.65 0.19 -0.55 8.29 8.73 3hn9A1 TYR 484 HA -0.13 -0.03 0.56 -0.75 4.56 4.21 3hn9A1 TYR 484 HB2 0.11 0.12 0.17 -0.04 3.06 3.43 3hn9A1 TYR 484 HB3 0.06 -0.02 -0.08 -0.04 2.98 2.90 3hn9A1 TYR 484 HD2 -0.14 0.06 -0.18 -0.04 7.15 6.85 3hn9A1 TYR 484 HE2 -0.09 -0.01 -0.20 -0.04 6.85 6.51 3hn9A1 THR 485 H 0.01 0.08 0.18 -0.55 8.28 8.00 3hn9A1 THR 485 HA 0.01 0.13 0.41 -0.75 4.39 4.18 3hn9A1 THR 485 HB 0.05 -0.03 0.14 -0.04 4.32 4.43 3hn9A1 THR 485 HG23 -0.01 0.04 0.11 -0.04 1.22 1.31 3hn9A1 SER 486 H 0.05 0.17 0.19 -0.55 8.46 8.32 3hn9A1 SER 486 HA 0.07 0.02 0.25 -0.75 4.49 4.08 3hn9A1 SER 486 HB2 0.03 -0.03 0.06 -0.04 3.95 3.97 3hn9A1 SER 486 HB3 0.04 0.06 -0.04 -0.04 3.93 3.94 3hn9A1 ARG 487 H 0.06 0.01 -0.22 -0.55 8.46 7.77 3hn9A1 ARG 487 HA 0.01 0.23 0.76 -0.75 4.34 4.58 3hn9A1 ARG 487 HB2 0.03 -0.01 -0.02 -0.04 1.90 1.86 3hn9A1 ARG 487 HB3 -0.00 0.04 0.11 -0.04 1.80 1.91 3hn9A1 ARG 487 HG2 0.03 -0.10 -0.02 -0.04 1.67 1.54 3hn9A1 ARG 487 HG3 0.02 0.03 -0.00 -0.04 1.67 1.68 3hn9A1 ARG 487 HD2 0.01 0.05 -0.18 -0.04 3.22 3.06 3hn9A1 ARG 487 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3hn9A1 TYR 488 H 0.16 0.38 -0.37 -0.55 8.29 7.91 3hn9A1 TYR 488 HA -0.00 0.02 0.29 -0.75 4.56 4.11 3hn9A1 TYR 488 HB2 0.10 -0.09 0.02 -0.04 3.06 3.04 3hn9A1 TYR 488 HB3 0.03 0.02 -0.12 -0.04 2.98 2.87 3hn9A1 TYR 488 HD2 -0.08 -0.05 -0.17 -0.04 7.15 6.82 3hn9A1 TYR 488 HE2 -0.04 -0.04 -0.10 -0.04 6.85 6.63 3hn9A1 VAL 489 H -0.92 0.22 0.16 -0.55 8.24 7.15 3hn9A1 VAL 489 HA -0.40 0.18 0.79 -0.75 4.13 3.95 3hn9A1 VAL 489 HB -0.29 -0.03 0.06 -0.04 2.12 1.83 3hn9A1 VAL 489 HG13 -0.20 -0.02 -0.47 -0.04 0.97 0.24 3hn9A1 VAL 489 HG23 -0.17 0.05 -0.16 -0.04 0.95 0.63 3hn9A1 LEU 490 H -0.35 0.60 0.08 -0.55 8.37 8.15 3hn9A1 LEU 490 HA -0.15 0.13 0.74 -0.75 4.35 4.32 3hn9A1 LEU 490 HB2 0.00 -0.03 -0.05 -0.04 1.64 1.53 3hn9A1 LEU 490 HB3 -0.17 -0.02 0.10 -0.04 1.64 1.51 3hn9A1 LEU 490 HG -0.05 0.08 -0.18 -0.04 1.64 1.45 3hn9A1 LEU 490 HD13 0.05 -0.01 -0.37 -0.04 0.93 0.55 3hn9A1 LEU 490 HD23 -0.04 -0.02 -0.24 -0.04 0.89 0.55 3hn9A1 LYS 491 H -0.12 0.18 -0.01 -0.55 8.42 7.93 3hn9A1 LYS 491 HA -0.10 -0.06 0.42 -0.75 4.32 3.83 3hn9A1 LYS 491 HB2 -0.07 0.03 0.07 -0.04 1.87 1.86 3hn9A1 LYS 491 HB3 -0.06 0.06 0.06 -0.04 1.79 1.81 3hn9A1 LYS 491 HG2 -0.10 -0.05 -0.04 -0.04 1.46 1.23 3hn9A1 LYS 491 HG3 -0.14 0.04 -0.10 -0.04 1.46 1.23 3hn9A1 LYS 491 HD2 -0.06 0.03 0.01 -0.04 1.69 1.63 3hn9A1 LYS 491 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 3hn9A1 LYS 491 HE2 -0.09 -0.03 -0.03 -0.04 2.99 2.81 3hn9A1 LYS 491 HE3 -0.08 0.02 0.00 -0.04 2.99 2.89 3hn9A1 ALA 492 H -0.05 0.02 -0.00 -0.55 8.40 7.82 3hn9A1 ALA 492 HA -0.04 0.07 0.12 -0.75 4.34 3.74 3hn9A1 ALA 492 HB3 -0.03 0.01 -0.18 -0.04 1.41 1.17 3hn9A1 GLY 493 H -0.02 0.24 0.15 -0.55 8.43 8.26 3hn9A1 GLY 493 HA2 -0.01 0.06 0.40 -0.51 4.01 3.94 3hn9A1 GLY 493 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.77 3hn9A1 GLN 494 H -0.03 0.51 -0.31 -0.55 8.47 8.09 3hn9A1 GLN 494 HA -0.01 0.12 0.58 -0.75 4.36 4.30 3hn9A1 GLN 494 HB2 -0.03 -0.03 -0.03 -0.04 2.15 2.02 3hn9A1 GLN 494 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 3hn9A1 GLN 494 HG2 -0.03 0.16 -0.34 -0.04 2.40 2.14 3hn9A1 GLN 494 HG3 -0.03 -0.10 -0.05 -0.04 2.39 2.17 3hn9A1 GLN 494 HE21 -0.01 -0.04 -0.14 -0.04 6.97 6.74 3hn9A1 GLN 494 HE22 -0.02 0.34 -0.14 -0.04 7.69 7.83 3hn9A1 THR 495 H 0.01 0.16 0.22 -0.55 8.28 8.12 3hn9A1 THR 495 HA 0.00 0.22 1.15 -0.75 4.39 5.01 3hn9A1 THR 495 HB -0.01 0.04 0.07 -0.04 4.32 4.38 3hn9A1 THR 495 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 3hn9A1 VAL 496 H 0.01 0.53 0.34 -0.55 8.24 8.57 3hn9A1 VAL 496 HA 0.04 0.33 0.85 -0.75 4.13 4.60 3hn9A1 VAL 496 HB 0.16 0.04 -0.06 -0.04 2.12 2.22 3hn9A1 VAL 496 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.88 3hn9A1 VAL 496 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 3hn9A1 THR 497 H -0.02 0.76 0.30 -0.55 8.28 8.78 3hn9A1 THR 497 HA -0.20 0.19 1.11 -0.75 4.39 4.74 3hn9A1 THR 497 HB -0.12 0.04 0.19 -0.04 4.32 4.39 3hn9A1 THR 497 HG23 -1.34 -0.02 -0.24 -0.04 1.22 -0.42 3hn9A1 ILE 498 H -0.20 0.72 0.30 -0.55 8.25 8.53 3hn9A1 ILE 498 HA -0.19 0.14 0.73 -0.75 4.18 4.10 3hn9A1 ILE 498 HB -0.32 -0.05 0.15 -0.04 1.89 1.63 3hn9A1 ILE 498 HG12 -0.27 0.06 -0.14 -0.04 1.49 1.11 3hn9A1 ILE 498 HG13 -0.77 -0.01 -0.13 -0.04 1.21 0.26 3hn9A1 ILE 498 HG23 -0.92 -0.00 -0.23 -0.04 0.93 -0.27 3hn9A1 ILE 498 HD13 -0.57 0.01 -0.28 -0.04 0.88 0.00 3hn9A1 TRP 499 H 0.28 0.57 0.35 -0.55 7.97 8.62 3hn9A1 TRP 499 HA 0.27 0.18 0.76 -0.75 4.62 5.07 3hn9A1 TRP 499 HB2 0.09 0.01 0.08 -0.04 3.23 3.37 3hn9A1 TRP 499 HB3 0.11 0.07 0.01 -0.04 3.23 3.38 3hn9A1 TRP 499 HD1 0.01 0.08 -0.07 -0.04 7.22 7.19 3hn9A1 TRP 499 HE1 -0.07 0.00 -0.07 -0.04 10.20 10.02 3hn9A1 TRP 499 HE3 0.16 0.17 0.01 -0.04 7.59 7.90 3hn9A1 TRP 499 HZ2 -0.23 0.01 -0.10 -0.04 7.44 7.08 3hn9A1 TRP 499 HZ3 0.24 -0.05 -0.12 -0.04 7.13 7.16 3hn9A1 TRP 499 HH2 -0.18 -0.01 -0.10 -0.04 7.19 6.87 3hn9A1 ALA 500 H 0.47 0.66 0.25 -0.55 8.40 9.23 3hn9A1 ALA 500 HA 0.39 0.20 0.57 -0.75 4.34 4.74 3hn9A1 ALA 500 HB3 0.18 -0.04 0.02 -0.04 1.41 1.53 3hn9A1 ALA 501 H 0.18 0.92 0.36 -0.55 8.40 9.31 3hn9A1 ALA 501 HA 0.15 0.06 0.49 -0.75 4.34 4.29 3hn9A1 ALA 501 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 3hn9A1 ASN 502 H 0.08 0.06 -0.32 -0.55 8.53 7.81 3hn9A1 ASN 502 HA 0.02 0.23 0.87 -0.75 4.76 5.13 3hn9A1 ASN 502 HB2 0.01 0.06 0.15 -0.04 2.88 3.06 3hn9A1 ASN 502 HB3 0.02 0.01 -0.02 -0.04 2.79 2.76 3hn9A1 ASN 502 HD21 -0.00 0.04 0.05 -0.04 7.03 7.07 3hn9A1 ASN 502 HD22 0.00 0.05 0.05 -0.04 7.74 7.80 3hn9A1 ALA 503 H 0.09 0.52 -0.33 -0.55 8.40 8.13 3hn9A1 ALA 503 HA 0.04 0.18 0.71 -0.75 4.34 4.51 3hn9A1 ALA 503 HB3 0.23 -0.00 0.14 -0.04 1.41 1.74 3hn9A1 GLY 504 H -0.03 0.10 -0.39 -0.55 8.43 7.56 3hn9A1 GLY 504 HA2 -0.07 0.01 0.20 -0.51 4.01 3.64 3hn9A1 GLY 504 HA3 -0.09 0.11 0.52 -0.51 4.01 4.04 3hn9A1 VAL 505 H -0.20 0.05 -0.22 -0.55 8.24 7.32 3hn9A1 VAL 505 HA -0.33 0.19 0.86 -0.75 4.13 4.10 3hn9A1 VAL 505 HB -0.89 -0.05 -0.09 -0.04 2.12 1.05 3hn9A1 VAL 505 HG13 -0.94 0.00 -0.29 -0.04 0.97 -0.30 3hn9A1 VAL 505 HG23 -1.40 0.03 -0.22 -0.04 0.95 -0.69 3hn9A1 THR 506 H -0.18 0.17 0.07 -0.55 8.28 7.80 3hn9A1 THR 506 HA -0.05 0.06 0.46 -0.75 4.39 4.09 3hn9A1 THR 506 HB -0.06 0.02 0.03 -0.04 4.32 4.26 3hn9A1 THR 506 HG23 -0.02 0.06 -0.02 -0.04 1.22 1.19 3hn9A1 ALA 507 H 0.01 0.06 0.12 -0.55 8.40 8.04 3hn9A1 ALA 507 HA 0.06 0.06 0.34 -0.75 4.34 4.04 3hn9A1 ALA 507 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 3hn9A1 SER 508 H 0.07 0.62 0.19 -0.55 8.46 8.80 3hn9A1 SER 508 HA 0.03 0.15 0.65 -0.75 4.49 4.57 3hn9A1 SER 508 HB2 0.01 0.10 -0.08 -0.04 3.95 3.93 3hn9A1 SER 508 HB3 0.05 -0.09 0.18 -0.04 3.93 4.03 3hn9A1 PRO 509 HA 0.12 -0.04 0.30 -0.51 4.44 4.31 3hn9A1 PRO 509 HB2 0.10 0.06 0.00 -0.04 2.28 2.40 3hn9A1 PRO 509 HB3 0.12 -0.01 0.09 -0.04 2.02 2.18 3hn9A1 PRO 509 HG2 0.05 0.06 0.05 -0.04 2.03 2.15 3hn9A1 PRO 509 HG3 0.06 0.02 0.04 -0.04 2.03 2.11 3hn9A1 PRO 509 HD2 0.05 0.19 -0.04 -0.04 3.68 3.84 3hn9A1 PRO 509 HD3 0.07 0.06 0.03 -0.04 3.65 3.76 3hn9A1 PRO 510 HA 0.25 -0.01 0.35 -0.51 4.44 4.52 3hn9A1 PRO 510 HB2 0.12 0.06 0.13 -0.04 2.28 2.55 3hn9A1 PRO 510 HB3 0.05 -0.00 0.14 -0.04 2.02 2.16 3hn9A1 PRO 510 HG2 0.05 0.07 0.01 -0.04 2.03 2.12 3hn9A1 PRO 510 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 3hn9A1 PRO 510 HD2 0.04 0.12 0.42 -0.04 3.68 4.22 3hn9A1 PRO 510 HD3 0.03 0.07 0.13 -0.04 3.65 3.85 3hn9A1 THR 511 H 0.08 0.38 0.01 -0.55 8.28 8.20 3hn9A1 THR 511 HA 0.09 0.26 0.58 -0.75 4.39 4.57 3hn9A1 THR 511 HB 0.06 -0.06 0.05 -0.04 4.32 4.34 3hn9A1 THR 511 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 3hn9A1 ASP 512 H 0.11 0.33 -0.28 -0.55 8.40 8.01 3hn9A1 ASP 512 HA 0.23 0.26 0.94 -0.75 4.63 5.31 3hn9A1 ASP 512 HB2 0.13 -0.05 0.11 -0.04 2.71 2.86 3hn9A1 ASP 512 HB3 0.34 0.05 -0.05 -0.04 2.70 3.00 3hn9A1 LEU 513 H 0.13 0.70 0.32 -0.55 8.37 8.98 3hn9A1 LEU 513 HA 0.09 0.09 0.79 -0.75 4.35 4.57 3hn9A1 LEU 513 HB2 -0.13 0.01 -0.07 -0.04 1.64 1.41 3hn9A1 LEU 513 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 3hn9A1 LEU 513 HG -0.02 0.03 -0.39 -0.04 1.64 1.21 3hn9A1 LEU 513 HD13 -0.33 -0.00 -0.10 -0.04 0.93 0.46 3hn9A1 LEU 513 HD23 0.07 0.02 -0.07 -0.04 0.89 0.86 3hn9A1 ILE 514 H 0.12 0.16 0.17 -0.55 8.25 8.16 3hn9A1 ILE 514 HA 0.27 0.22 0.88 -0.75 4.18 4.79 3hn9A1 ILE 514 HB 0.14 -0.06 0.09 -0.04 1.89 2.02 3hn9A1 ILE 514 HG12 0.11 -0.13 -0.13 -0.04 1.49 1.30 3hn9A1 ILE 514 HG13 0.08 -0.01 0.00 -0.04 1.21 1.24 3hn9A1 ILE 514 HG23 0.18 0.02 -0.24 -0.04 0.93 0.85 3hn9A1 ILE 514 HD13 0.12 0.06 -0.26 -0.04 0.88 0.76 3hn9A1 TRP 515 H 0.42 0.90 0.19 -0.55 7.97 8.93 3hn9A1 TRP 515 HA 0.21 0.06 0.64 -0.75 4.62 4.78 3hn9A1 TRP 515 HB2 0.06 0.03 -0.09 -0.04 3.23 3.20 3hn9A1 TRP 515 HB3 0.15 -0.04 0.22 -0.04 3.23 3.52 3hn9A1 TRP 515 HD1 0.18 0.06 -0.09 -0.04 7.22 7.33 3hn9A1 TRP 515 HE1 0.10 0.28 -0.10 -0.04 10.20 10.44 3hn9A1 TRP 515 HE3 0.10 -0.00 -0.28 -0.04 7.59 7.37 3hn9A1 TRP 515 HZ2 -0.03 0.04 -0.55 -0.04 7.44 6.86 3hn9A1 TRP 515 HZ3 -0.44 -0.03 -0.18 -0.04 7.13 6.44 3hn9A1 TRP 515 HH2 -0.26 -0.02 -0.11 -0.04 7.19 6.77 3hn9A1 LYS 516 H 0.36 0.26 0.16 -0.55 8.42 8.64 3hn9A1 LYS 516 HA 0.17 -0.05 0.39 -0.75 4.32 4.08 3hn9A1 LYS 516 HB2 0.16 0.03 0.18 -0.04 1.87 2.20 3hn9A1 LYS 516 HB3 0.17 0.03 0.12 -0.04 1.79 2.07 3hn9A1 LYS 516 HG2 0.08 0.02 -0.09 -0.04 1.46 1.44 3hn9A1 LYS 516 HG3 0.09 -0.02 0.06 -0.04 1.46 1.55 3hn9A1 LYS 516 HD2 0.06 -0.01 0.04 -0.04 1.69 1.75 3hn9A1 LYS 516 HD3 0.06 0.02 -0.00 -0.04 1.68 1.72 3hn9A1 LYS 516 HE2 0.04 -0.00 0.02 -0.04 2.99 3.00 3hn9A1 LYS 516 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 3hn9A1 ASN 517 H 0.09 0.09 0.19 -0.55 8.53 8.35 3hn9A1 ASN 517 HA 0.03 -0.02 0.33 -0.75 4.76 4.35 3hn9A1 ASN 517 HB2 0.04 0.19 0.01 -0.04 2.88 3.08 3hn9A1 ASN 517 HB3 0.01 -0.01 0.25 -0.04 2.79 3.00 3hn9A1 ASN 517 HD21 0.03 0.00 0.03 -0.04 7.03 7.06 3hn9A1 ASN 517 HD22 0.03 0.01 0.09 -0.04 7.74 7.82 3hn9A1 GLN 518 H 0.03 0.48 -0.26 -0.55 8.47 8.17 3hn9A1 GLN 518 HA -0.18 0.18 1.04 -0.75 4.36 4.65 3hn9A1 GLN 518 HB2 -0.84 -0.01 -0.02 -0.04 2.15 1.24 3hn9A1 GLN 518 HB3 -0.89 0.02 -0.05 -0.04 2.02 1.06 3hn9A1 GLN 518 HG2 -0.27 0.13 -0.35 -0.04 2.40 1.87 3hn9A1 GLN 518 HG3 -1.00 -0.03 -0.11 -0.04 2.39 1.21 3hn9A1 GLN 518 HE21 -0.13 -0.03 0.02 -0.04 6.97 6.79 3hn9A1 GLN 518 HE22 -0.10 0.00 -0.02 -0.04 7.69 7.53 3hn9A1 ASN 519 H -0.05 0.22 0.09 -0.55 8.53 8.24 3hn9A1 ASN 519 HA 0.05 -0.11 0.70 -0.75 4.76 4.65 3hn9A1 ASN 519 HB2 0.00 0.07 0.08 -0.04 2.88 3.00 3hn9A1 ASN 519 HB3 0.01 0.06 0.11 -0.04 2.79 2.93 3hn9A1 ASN 519 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 3hn9A1 ASN 519 HD22 0.00 0.06 -0.00 -0.04 7.74 7.76 3hn9A1 SER 520 H 0.02 0.00 0.12 -0.55 8.46 8.06 3hn9A1 SER 520 HA -0.18 0.16 0.53 -0.75 4.49 4.24 3hn9A1 SER 520 HB2 -0.26 0.14 0.05 -0.04 3.95 3.85 3hn9A1 SER 520 HB3 -0.07 -0.07 0.10 -0.04 3.93 3.85 3hn9A1 TRP 521 H -0.76 0.50 0.33 -0.55 7.97 7.49 3hn9A1 TRP 521 HA -0.06 0.22 0.89 -0.75 4.62 4.91 3hn9A1 TRP 521 HB2 -0.06 -0.03 0.15 -0.04 3.23 3.25 3hn9A1 TRP 521 HB3 -0.12 0.05 -0.02 -0.04 3.23 3.11 3hn9A1 TRP 521 HD1 -0.02 0.00 -0.17 -0.04 7.22 6.99 3hn9A1 TRP 521 HE1 -0.01 -0.03 -0.10 -0.04 10.20 10.02 3hn9A1 TRP 521 HE3 -0.14 0.17 -0.10 -0.04 7.59 7.49 3hn9A1 TRP 521 HZ2 -0.03 -0.01 -0.16 -0.04 7.44 7.20 3hn9A1 TRP 521 HZ3 0.15 -0.03 -0.29 -0.04 7.13 6.92 3hn9A1 TRP 521 HH2 0.14 -0.11 -0.45 -0.04 7.19 6.73 3hn9A1 GLY 522 H -0.18 0.05 -0.14 -0.55 8.43 7.62 3hn9A1 GLY 522 HA2 -0.09 0.01 0.25 -0.51 4.01 3.67 3hn9A1 GLY 522 HA3 -0.02 0.10 0.43 -0.51 4.01 4.01 3hn9A1 THR 523 H -0.06 0.22 0.19 -0.55 8.28 8.08 3hn9A1 THR 523 HA -0.05 0.24 0.90 -0.75 4.39 4.73 3hn9A1 THR 523 HB -0.08 -0.01 0.11 -0.04 4.32 4.29 3hn9A1 THR 523 HG23 -0.08 0.03 -0.11 -0.04 1.22 1.02 3hn9A1 GLY 524 H -0.26 0.18 0.15 -0.55 8.43 7.94 3hn9A1 GLY 524 HA2 -2.02 0.00 0.32 -0.51 4.01 1.80 3hn9A1 GLY 524 HA3 -0.58 0.11 0.26 -0.51 4.01 3.29 3hn9A1 GLU 525 H -0.11 0.08 -0.29 -0.55 8.60 7.74 3hn9A1 GLU 525 HA -0.09 0.30 0.91 -0.75 4.29 4.65 3hn9A1 GLU 525 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 3hn9A1 GLU 525 HB3 -0.04 0.01 -0.04 -0.04 1.99 1.88 3hn9A1 GLU 525 HG2 -0.01 0.01 -0.26 -0.04 2.34 2.04 3hn9A1 GLU 525 HG3 0.08 0.02 -0.17 -0.04 2.34 2.23 3hn9A1 ASP 526 H 0.40 -0.03 -0.16 -0.55 8.40 8.06 3hn9A1 ASP 526 HA 0.23 0.19 0.55 -0.75 4.63 4.84 3hn9A1 ASP 526 HB2 0.08 0.24 0.34 -0.04 2.71 3.33 3hn9A1 ASP 526 HB3 0.07 -0.01 0.16 -0.04 2.70 2.88 3hn9A1 VAL 527 H 0.10 0.48 0.38 -0.55 8.24 8.65 3hn9A1 VAL 527 HA 0.04 0.37 0.98 -0.75 4.13 4.76 3hn9A1 VAL 527 HB 0.13 -0.12 0.05 -0.04 2.12 2.14 3hn9A1 VAL 527 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 3hn9A1 VAL 527 HG23 0.22 -0.01 -0.27 -0.04 0.95 0.85 3hn9A1 LYS 528 H -0.00 0.64 0.38 -0.55 8.42 8.88 3hn9A1 LYS 528 HA 0.02 0.23 1.10 -0.75 4.32 4.92 3hn9A1 LYS 528 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 3hn9A1 LYS 528 HB3 0.00 0.00 0.14 -0.04 1.79 1.90 3hn9A1 LYS 528 HG2 0.00 -0.00 -0.31 -0.04 1.46 1.12 3hn9A1 LYS 528 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 3hn9A1 LYS 528 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.58 3hn9A1 LYS 528 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 3hn9A1 LYS 528 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.84 3hn9A1 LYS 528 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.83 3hn9A1 VAL 529 H 0.02 0.76 0.42 -0.55 8.24 8.89 3hn9A1 VAL 529 HA 0.00 0.43 1.07 -0.75 4.13 4.88 3hn9A1 VAL 529 HB 0.02 -0.03 0.11 -0.04 2.12 2.19 3hn9A1 VAL 529 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 3hn9A1 VAL 529 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.75 3hn9A1 ILE 530 H 0.01 0.63 0.40 -0.55 8.25 8.74 3hn9A1 ILE 530 HA 0.01 0.22 1.00 -0.75 4.18 4.66 3hn9A1 ILE 530 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 3hn9A1 ILE 530 HG12 -0.00 0.03 0.08 -0.04 1.49 1.56 3hn9A1 ILE 530 HG13 0.00 -0.03 -0.40 -0.04 1.21 0.74 3hn9A1 ILE 530 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.78 3hn9A1 ILE 530 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.76 3hn9A1 LEU 531 H 0.01 0.66 0.33 -0.55 8.37 8.82 3hn9A1 LEU 531 HA 0.07 0.27 1.10 -0.75 4.35 5.04 3hn9A1 LEU 531 HB2 0.09 -0.02 -0.10 -0.04 1.64 1.57 3hn9A1 LEU 531 HB3 0.07 -0.09 0.11 -0.04 1.64 1.69 3hn9A1 LEU 531 HG 0.17 -0.01 -0.32 -0.04 1.64 1.44 3hn9A1 LEU 531 HD13 0.29 0.05 -0.16 -0.04 0.93 1.06 3hn9A1 LEU 531 HD23 0.28 0.00 -0.22 -0.04 0.89 0.92 3hn9A1 LYS 532 H 0.00 1.02 0.39 -0.55 8.42 9.28 3hn9A1 LYS 532 HA -0.23 0.21 1.05 -0.75 4.32 4.60 3hn9A1 LYS 532 HB2 -0.07 0.01 0.09 -0.04 1.87 1.86 3hn9A1 LYS 532 HB3 -0.16 0.01 -0.14 -0.04 1.79 1.45 3hn9A1 LYS 532 HG2 -0.10 -0.02 -0.50 -0.04 1.46 0.81 3hn9A1 LYS 532 HG3 -0.05 -0.09 -0.38 -0.04 1.46 0.90 3hn9A1 LYS 532 HD2 -0.03 -0.02 -0.12 -0.04 1.69 1.48 3hn9A1 LYS 532 HD3 -0.06 0.06 -0.10 -0.04 1.68 1.54 3hn9A1 LYS 532 HE2 -0.04 0.00 -0.08 -0.04 2.99 2.83 3hn9A1 LYS 532 HE3 -0.02 -0.05 -0.12 -0.04 2.99 2.76 3hn9A1 ASN 533 H -0.58 0.53 0.20 -0.55 8.53 8.13 3hn9A1 ASN 533 HA -2.75 0.18 0.67 -0.75 4.76 2.10 3hn9A1 ASN 533 HB2 -0.95 -0.02 0.18 -0.04 2.88 2.05 3hn9A1 ASN 533 HB3 -1.32 0.05 0.10 -0.04 2.79 1.59 3hn9A1 ASN 533 HD21 -0.17 0.04 -0.01 -0.04 7.03 6.84 3hn9A1 ASN 533 HD22 -0.22 0.04 0.02 -0.04 7.74 7.54 3hn9A1 SER 534 H -0.43 0.17 0.09 -0.55 8.46 7.75 3hn9A1 SER 534 HA -0.05 0.36 0.20 -0.75 4.49 4.24 3hn9A1 SER 534 HB2 0.08 -0.01 0.09 -0.04 3.95 4.07 3hn9A1 SER 534 HB3 0.28 0.29 0.04 -0.04 3.93 4.49 3hn9A1 GLN 535 H -0.19 -0.05 -0.34 -0.55 8.47 7.35 3hn9A1 GLN 535 HA -0.05 0.22 0.68 -0.75 4.36 4.45 3hn9A1 GLN 535 HB2 -0.06 -0.02 0.03 -0.04 2.15 2.07 3hn9A1 GLN 535 HB3 -0.10 -0.06 0.01 -0.04 2.02 1.83 3hn9A1 GLN 535 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.34 3hn9A1 GLN 535 HG3 -0.05 0.02 0.11 -0.04 2.39 2.43 3hn9A1 GLN 535 HE21 -0.01 0.00 0.00 -0.04 6.97 6.92 3hn9A1 GLN 535 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 3hn9A1 GLY 536 H -0.15 0.50 -0.50 -0.55 8.43 7.74 3hn9A1 GLY 536 HA2 -0.10 0.05 0.22 -0.51 4.01 3.67 3hn9A1 GLY 536 HA3 -0.07 0.09 0.42 -0.51 4.01 3.94 3hn9A1 GLU 537 H -0.19 -0.06 -0.37 -0.55 8.60 7.44 3hn9A1 GLU 537 HA -0.09 0.19 0.66 -0.75 4.29 4.29 3hn9A1 GLU 537 HB2 -0.15 -0.09 -0.05 -0.04 2.09 1.76 3hn9A1 GLU 537 HB3 -0.09 0.08 -0.01 -0.04 1.99 1.93 3hn9A1 GLU 537 HG2 -0.07 0.09 -0.11 -0.04 2.34 2.21 3hn9A1 GLU 537 HG3 -0.11 -0.06 -0.22 -0.04 2.34 1.91 3hn9A1 GLU 538 H -0.08 0.18 0.16 -0.55 8.60 8.32 3hn9A1 GLU 538 HA -0.10 0.19 0.61 -0.75 4.29 4.24 3hn9A1 GLU 538 HB2 -0.05 -0.02 0.15 -0.04 2.09 2.14 3hn9A1 GLU 538 HB3 -0.04 0.03 0.02 -0.04 1.99 1.96 3hn9A1 GLU 538 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 3hn9A1 GLU 538 HG3 -0.05 0.01 0.10 -0.04 2.34 2.36 3hn9A1 VAL 539 H -0.12 0.61 0.49 -0.55 8.24 8.67 3hn9A1 VAL 539 HA -0.06 0.21 0.99 -0.75 4.13 4.51 3hn9A1 VAL 539 HB -0.01 -0.14 0.14 -0.04 2.12 2.07 3hn9A1 VAL 539 HG13 -0.21 0.04 -0.12 -0.04 0.97 0.64 3hn9A1 VAL 539 HG23 -0.18 0.03 -0.11 -0.04 0.95 0.65 3hn9A1 ALA 540 H -0.02 0.35 0.38 -0.55 8.40 8.56 3hn9A1 ALA 540 HA 0.02 0.28 0.82 -0.75 4.34 4.70 3hn9A1 ALA 540 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 3hn9A1 GLN 541 H 0.02 0.65 0.50 -0.55 8.47 9.09 3hn9A1 GLN 541 HA 0.02 0.18 0.56 -0.75 4.36 4.37 3hn9A1 GLN 541 HB2 0.01 0.07 0.17 -0.04 2.15 2.35 3hn9A1 GLN 541 HB3 0.00 0.03 0.17 -0.04 2.02 2.18 3hn9A1 GLN 541 HG2 0.00 0.00 -0.15 -0.04 2.40 2.21 3hn9A1 GLN 541 HG3 0.01 -0.10 0.03 -0.04 2.39 2.29 3hn9A1 GLN 541 HE21 0.00 0.01 -0.10 -0.04 6.97 6.83 3hn9A1 GLN 541 HE22 -0.00 0.00 -0.09 -0.04 7.69 7.55 3hn9A1 ARG 542 H 0.02 0.67 0.41 -0.55 8.46 9.00 3hn9A1 ARG 542 HA 0.03 0.28 0.95 -0.75 4.34 4.84 3hn9A1 ARG 542 HB2 0.03 0.11 0.02 -0.04 1.90 2.02 3hn9A1 ARG 542 HB3 0.04 -0.14 0.00 -0.04 1.80 1.65 3hn9A1 ARG 542 HG2 0.06 -0.12 -0.23 -0.04 1.67 1.33 3hn9A1 ARG 542 HG3 0.06 0.23 0.14 -0.04 1.67 2.05 3hn9A1 ARG 542 HD2 0.05 -0.18 -0.46 -0.04 3.22 2.59 3hn9A1 ARG 542 HD3 0.06 -0.12 -0.18 -0.04 3.22 2.94 3hn9A1 SER 543 H 0.02 0.57 0.38 -0.55 8.46 8.89 3hn9A1 SER 543 HA 0.02 0.27 1.06 -0.75 4.49 5.09 3hn9A1 SER 543 HB2 -0.01 -0.08 0.04 -0.04 3.95 3.86 3hn9A1 SER 543 HB3 -0.01 0.08 -0.00 -0.04 3.93 3.96 3hn9A1 THR 544 H 0.01 0.57 0.39 -0.55 8.28 8.69 3hn9A1 THR 544 HA -0.21 0.36 1.03 -0.75 4.39 4.82 3hn9A1 THR 544 HB -0.03 -0.11 0.17 -0.04 4.32 4.30 3hn9A1 THR 544 HG23 -0.60 0.01 -0.01 -0.04 1.22 0.58 3hn9A1 VAL 545 H -0.34 0.80 0.36 -0.55 8.24 8.51 3hn9A1 VAL 545 HA -0.02 0.06 0.94 -0.75 4.13 4.34 3hn9A1 VAL 545 HB -0.11 0.02 0.04 -0.04 2.12 2.03 3hn9A1 VAL 545 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 3hn9A1 VAL 545 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.68 3hn9A1 PHE 546 H 0.27 0.15 0.16 -0.55 8.34 8.36 3hn9A1 PHE 546 HA -0.04 0.20 0.87 -0.75 4.62 4.90 3hn9A1 PHE 546 HB2 -0.01 0.07 0.12 -0.04 3.15 3.29 3hn9A1 PHE 546 HB3 -0.02 0.02 0.03 -0.04 3.06 3.05 3hn9A1 PHE 546 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.19 3hn9A1 PHE 546 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 3hn9A1 PHE 546 HZ -0.00 0.02 0.04 -0.04 7.32 7.34 3hn9A1 LYS 547 H 0.08 0.28 0.05 -0.55 8.42 8.28 3hn9A1 LYS 547 HA 0.05 0.05 0.86 -0.75 4.32 4.52 3hn9A1 LYS 547 HB2 0.00 -0.06 -0.36 -0.04 1.87 1.41 3hn9A1 LYS 547 HB3 0.00 0.15 0.04 -0.04 1.79 1.93 3hn9A1 LYS 547 HG2 0.01 0.10 -0.10 -0.04 1.46 1.43 3hn9A1 LYS 547 HG3 0.02 -0.08 0.04 -0.04 1.46 1.40 3hn9A1 LYS 547 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.58 3hn9A1 LYS 547 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 3hn9A1 LYS 547 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3hn9A1 LYS 547 HE3 0.00 -0.01 -0.11 -0.04 2.99 2.83 3hn9A1 THR 548 H 0.03 0.10 0.06 -0.55 8.28 7.92 3hn9A1 THR 548 HA 0.02 0.26 0.54 -0.75 4.39 4.46 3hn9A1 THR 548 HB 0.02 0.01 0.09 -0.04 4.32 4.39 3hn9A1 THR 548 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08