============================================================================= 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. PHE 3 1.000 4.452 58.026 14.977 -99.200 -91.000 HIS 11 0.900 11.763 64.774 -1.833 -99.200 -91.000 TRP 34 1.040 12.239 61.674 18.879 -99.200 -91.000 TRP6 34 1.020 11.801 62.675 20.981 -99.200 -91.000 PHE 82 1.000 35.791 51.853 31.499 -99.200 -91.000 HIS 88 0.900 47.266 51.607 25.912 -99.200 -91.000 TYR 113 0.840 28.647 63.726 25.522 -99.200 -91.000 PHE 120 1.000 31.576 62.073 33.319 -99.200 -91.000 TRP 128 1.040 26.597 63.950 22.551 -99.200 -91.000 TRP6 128 1.020 28.336 62.793 21.467 -99.200 -91.000 HIS 136 0.900 18.557 53.565 6.785 -99.200 -91.000 TRP 139 1.040 15.571 55.777 6.160 -99.200 -91.000 TRP6 139 1.020 15.127 54.618 8.182 -99.200 -91.000 HIS 172 0.900 -8.346 71.220 3.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9zA1 GLN 433 HA -0.07 -0.08 0.12 -0.75 4.36 3.58 1x9zA1 GLN 433 HB2 -0.16 0.03 -0.08 -0.04 2.15 1.90 1x9zA1 GLN 433 HB3 -0.11 -0.11 0.10 -0.04 2.02 1.87 1x9zA1 GLN 433 HG2 -0.06 -0.04 0.03 -0.04 2.40 2.29 1x9zA1 GLN 433 HG3 -0.08 0.02 0.00 -0.04 2.39 2.28 1x9zA1 GLN 433 HE21 -0.07 0.03 -0.02 -0.04 6.97 6.87 1x9zA1 GLN 433 HE22 -0.09 -0.01 -0.04 -0.04 7.69 7.52 1x9zA1 SER 434 H -0.13 0.21 0.10 -0.55 8.46 8.10 1x9zA1 SER 434 HA -0.18 0.19 0.73 -0.75 4.49 4.47 1x9zA1 SER 434 HB2 -0.04 0.15 -0.14 -0.04 3.95 3.88 1x9zA1 SER 434 HB3 -0.04 -0.04 -0.05 -0.04 3.93 3.75 1x9zA1 PHE 435 H 0.01 0.19 0.09 -0.55 8.34 8.08 1x9zA1 PHE 435 HA -0.05 0.17 0.45 -0.75 4.62 4.44 1x9zA1 PHE 435 HB2 -0.04 -0.01 -0.04 -0.04 3.15 3.01 1x9zA1 PHE 435 HB3 -0.05 -0.03 -0.07 -0.04 3.06 2.87 1x9zA1 PHE 435 HD2 -0.06 0.01 -0.04 -0.04 7.28 7.14 1x9zA1 PHE 435 HE2 -0.09 0.07 -0.17 -0.04 7.38 7.14 1x9zA1 PHE 435 HZ -0.15 -0.01 -0.28 -0.04 7.32 6.83 1x9zA1 GLY 436 H 0.06 0.02 -0.25 -0.55 8.43 7.71 1x9zA1 GLY 436 HA2 0.02 -0.02 0.21 -0.51 4.01 3.71 1x9zA1 GLY 436 HA3 0.04 0.27 0.83 -0.51 4.01 4.64 1x9zA1 ARG 437 H 0.01 0.59 0.32 -0.55 8.46 8.83 1x9zA1 ARG 437 HA 0.02 0.13 0.85 -0.75 4.34 4.59 1x9zA1 ARG 437 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1x9zA1 ARG 437 HB3 0.00 -0.04 0.13 -0.04 1.80 1.86 1x9zA1 ARG 437 HG2 0.00 0.17 -0.31 -0.04 1.67 1.50 1x9zA1 ARG 437 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1x9zA1 ARG 437 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.14 1x9zA1 ARG 437 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.08 1x9zA1 VAL 438 H 0.01 0.14 0.10 -0.55 8.24 7.94 1x9zA1 VAL 438 HA -0.02 0.12 0.48 -0.75 4.13 3.96 1x9zA1 VAL 438 HB 0.01 -0.01 0.05 -0.04 2.12 2.12 1x9zA1 VAL 438 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.63 1x9zA1 VAL 438 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 1x9zA1 LEU 439 H -0.02 0.78 0.41 -0.55 8.37 8.99 1x9zA1 LEU 439 HA -0.00 0.15 0.80 -0.75 4.35 4.54 1x9zA1 LEU 439 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1x9zA1 LEU 439 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.50 1x9zA1 LEU 439 HG -0.01 0.12 -0.11 -0.04 1.64 1.60 1x9zA1 LEU 439 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1x9zA1 LEU 439 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 1x9zA1 THR 440 H -0.02 0.28 0.30 -0.55 8.28 8.29 1x9zA1 THR 440 HA 0.00 0.12 0.50 -0.75 4.39 4.27 1x9zA1 THR 440 HB -0.01 0.15 -0.15 -0.04 4.32 4.27 1x9zA1 THR 440 HG23 -0.02 -0.02 -0.20 -0.04 1.22 0.93 1x9zA1 ILE 441 H 0.01 0.17 0.16 -0.55 8.25 8.05 1x9zA1 ILE 441 HA -0.02 0.28 0.92 -0.75 4.18 4.60 1x9zA1 ILE 441 HB 0.05 -0.04 0.14 -0.04 1.89 2.00 1x9zA1 ILE 441 HG12 0.05 -0.09 -0.02 -0.04 1.49 1.39 1x9zA1 ILE 441 HG13 0.11 0.14 -0.13 -0.04 1.21 1.29 1x9zA1 ILE 441 HG23 0.08 0.05 -0.19 -0.04 0.93 0.83 1x9zA1 ILE 441 HD13 0.04 0.02 -0.18 -0.04 0.88 0.72 1x9zA1 VAL 442 H -0.05 0.65 0.13 -0.55 8.24 8.43 1x9zA1 VAL 442 HA -0.04 0.16 0.90 -0.75 4.13 4.39 1x9zA1 VAL 442 HB -0.11 -0.02 -0.07 -0.04 2.12 1.88 1x9zA1 VAL 442 HG13 -0.35 0.01 -0.14 -0.04 0.97 0.45 1x9zA1 VAL 442 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.62 1x9zA1 HIS 443 H 0.13 0.18 0.13 -0.55 8.41 8.30 1x9zA1 HIS 443 HA 0.01 0.05 0.38 -0.75 4.63 4.31 1x9zA1 HIS 443 HB2 -0.01 0.08 -0.18 -0.04 3.26 3.11 1x9zA1 HIS 443 HB3 0.00 0.04 0.22 -0.04 3.20 3.42 1x9zA1 HIS 443 HD2 0.00 -0.01 0.11 -0.04 6.97 7.02 1x9zA1 HIS 443 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1x9zA1 SER 444 H 0.11 0.10 -0.17 -0.55 8.46 7.95 1x9zA1 SER 444 HA 0.13 0.02 0.36 -0.75 4.49 4.24 1x9zA1 SER 444 HB2 0.14 0.00 0.05 -0.04 3.95 4.10 1x9zA1 SER 444 HB3 0.09 -0.04 -0.01 -0.04 3.93 3.93 1x9zA1 ASP 445 H 0.07 0.56 -0.17 -0.55 8.40 8.31 1x9zA1 ASP 445 HA -0.05 0.13 0.81 -0.75 4.63 4.76 1x9zA1 ASP 445 HB2 -0.10 -0.07 0.28 -0.04 2.71 2.78 1x9zA1 ASP 445 HB3 0.26 0.10 -0.08 -0.04 2.70 2.94 1x9zA1 CYS 446 H -0.06 0.32 0.14 -0.55 8.50 8.35 1x9zA1 CYS 446 HA -0.24 0.24 1.17 -0.75 4.58 5.00 1x9zA1 CYS 446 HB2 -0.08 0.07 0.07 -0.04 2.97 2.98 1x9zA1 CYS 446 HB3 -0.12 -0.02 0.01 -0.04 2.97 2.80 1x9zA1 ALA 447 H -0.17 0.65 0.38 -0.55 8.40 8.71 1x9zA1 ALA 447 HA -0.09 0.22 1.12 -0.75 4.34 4.84 1x9zA1 ALA 447 HB3 -0.14 -0.00 -0.04 -0.04 1.41 1.19 1x9zA1 LEU 448 H -0.06 0.54 0.34 -0.55 8.37 8.65 1x9zA1 LEU 448 HA -0.06 0.26 0.88 -0.75 4.35 4.68 1x9zA1 LEU 448 HB2 -0.06 -0.04 0.07 -0.04 1.64 1.57 1x9zA1 LEU 448 HB3 -0.04 -0.15 0.19 -0.04 1.64 1.61 1x9zA1 LEU 448 HG -0.03 0.08 -0.04 -0.04 1.64 1.61 1x9zA1 LEU 448 HD13 -0.05 0.04 -0.04 -0.04 0.93 0.84 1x9zA1 LEU 448 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1x9zA1 LEU 449 H -0.04 0.85 0.45 -0.55 8.37 9.08 1x9zA1 LEU 449 HA -0.02 0.29 1.05 -0.75 4.35 4.92 1x9zA1 LEU 449 HB2 -0.01 -0.03 -0.11 -0.04 1.64 1.45 1x9zA1 LEU 449 HB3 0.01 0.04 -0.16 -0.04 1.64 1.49 1x9zA1 LEU 449 HG -0.08 0.08 -0.24 -0.04 1.64 1.36 1x9zA1 LEU 449 HD13 -0.07 -0.00 -0.22 -0.04 0.93 0.60 1x9zA1 LEU 449 HD23 -0.06 -0.01 -0.50 -0.04 0.89 0.28 1x9zA1 GLU 450 H 0.00 0.40 0.28 -0.55 8.60 8.73 1x9zA1 GLU 450 HA -0.01 0.44 0.98 -0.75 4.29 4.95 1x9zA1 GLU 450 HB2 -0.01 0.01 -0.12 -0.04 2.09 1.94 1x9zA1 GLU 450 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.02 1x9zA1 GLU 450 HG2 -0.01 0.06 -0.13 -0.04 2.34 2.22 1x9zA1 GLU 450 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.21 1x9zA1 ARG 451 H -0.00 0.65 0.12 -0.55 8.46 8.67 1x9zA1 ARG 451 HA -0.00 0.02 0.67 -0.75 4.34 4.27 1x9zA1 ARG 451 HB2 0.02 0.15 -0.23 -0.04 1.90 1.80 1x9zA1 ARG 451 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1x9zA1 ARG 451 HG2 -0.01 -0.03 -0.18 -0.04 1.67 1.41 1x9zA1 ARG 451 HG3 -0.01 -0.08 -0.02 -0.04 1.67 1.52 1x9zA1 ARG 451 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 1x9zA1 ARG 451 HD3 -0.01 0.11 -0.29 -0.04 3.22 2.99 1x9zA1 ASP 452 H -0.01 0.15 0.08 -0.55 8.40 8.08 1x9zA1 ASP 452 HA -0.01 0.03 0.35 -0.75 4.63 4.25 1x9zA1 ASP 452 HB2 -0.01 0.17 0.03 -0.04 2.71 2.86 1x9zA1 ASP 452 HB3 -0.01 0.01 0.19 -0.04 2.70 2.85 1x9zA1 GLY 453 H -0.01 0.06 -0.11 -0.55 8.43 7.82 1x9zA1 GLY 453 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 1x9zA1 GLY 453 HA3 -0.01 0.09 0.35 -0.51 4.01 3.92 1x9zA1 ASN 454 H -0.01 0.45 -0.85 -0.55 8.53 7.57 1x9zA1 ASN 454 HA -0.00 0.08 0.82 -0.75 4.76 4.90 1x9zA1 ASN 454 HB2 0.00 0.19 0.12 -0.04 2.88 3.15 1x9zA1 ASN 454 HB3 0.00 -0.02 -0.00 -0.04 2.79 2.72 1x9zA1 ASN 454 HD21 0.00 -0.07 0.05 -0.04 7.03 6.97 1x9zA1 ASN 454 HD22 -0.00 0.11 0.09 -0.04 7.74 7.90 1x9zA1 ILE 455 H -0.00 0.17 0.26 -0.55 8.25 8.13 1x9zA1 ILE 455 HA -0.01 0.41 1.17 -0.75 4.18 4.99 1x9zA1 ILE 455 HB -0.01 0.09 0.22 -0.04 1.89 2.15 1x9zA1 ILE 455 HG12 -0.02 0.01 -0.09 -0.04 1.49 1.36 1x9zA1 ILE 455 HG13 -0.02 -0.04 -0.02 -0.04 1.21 1.09 1x9zA1 ILE 455 HG23 -0.02 0.00 -0.03 -0.04 0.93 0.84 1x9zA1 ILE 455 HD13 -0.01 0.03 -0.14 -0.04 0.88 0.71 1x9zA1 SER 456 H -0.02 0.62 0.35 -0.55 8.46 8.86 1x9zA1 SER 456 HA -0.02 0.14 1.01 -0.75 4.49 4.87 1x9zA1 SER 456 HB2 -0.01 -0.02 -0.09 -0.04 3.95 3.78 1x9zA1 SER 456 HB3 -0.02 0.04 -0.08 -0.04 3.93 3.83 1x9zA1 LEU 457 H -0.05 0.75 0.32 -0.55 8.37 8.85 1x9zA1 LEU 457 HA -0.08 0.19 0.98 -0.75 4.35 4.68 1x9zA1 LEU 457 HB2 -0.06 -0.03 -0.06 -0.04 1.64 1.45 1x9zA1 LEU 457 HB3 -0.06 0.01 0.13 -0.04 1.64 1.69 1x9zA1 LEU 457 HG -0.08 0.03 -0.26 -0.04 1.64 1.29 1x9zA1 LEU 457 HD13 -0.10 0.00 -0.14 -0.04 0.93 0.65 1x9zA1 LEU 457 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1x9zA1 LEU 458 H -0.13 0.66 0.34 -0.55 8.37 8.70 1x9zA1 LEU 458 HA -0.15 0.35 1.24 -0.75 4.35 5.04 1x9zA1 LEU 458 HB2 -0.22 -0.02 -0.08 -0.04 1.64 1.28 1x9zA1 LEU 458 HB3 -0.23 -0.07 0.08 -0.04 1.64 1.38 1x9zA1 LEU 458 HG -0.32 0.28 0.01 -0.04 1.64 1.57 1x9zA1 LEU 458 HD13 -0.79 -0.01 -0.13 -0.04 0.93 -0.05 1x9zA1 LEU 458 HD23 -0.35 -0.06 -0.48 -0.04 0.89 -0.04 1x9zA1 SER 459 H -0.15 0.73 0.31 -0.55 8.46 8.80 1x9zA1 SER 459 HA -0.19 0.10 0.78 -0.75 4.49 4.43 1x9zA1 SER 459 HB2 -0.08 0.03 0.14 -0.04 3.95 4.00 1x9zA1 SER 459 HB3 -0.09 0.12 0.36 -0.04 3.93 4.28 1x9zA1 LEU 460 H -0.46 0.63 0.43 -0.55 8.37 8.42 1x9zA1 LEU 460 HA -0.54 0.01 0.42 -0.75 4.35 3.48 1x9zA1 LEU 460 HB2 -1.73 0.14 0.11 -0.04 1.64 0.12 1x9zA1 LEU 460 HB3 -2.35 -0.04 0.01 -0.04 1.64 -0.79 1x9zA1 LEU 460 HG -0.55 0.04 -0.13 -0.04 1.64 0.96 1x9zA1 LEU 460 HD13 -0.61 -0.02 -0.23 -0.04 0.93 0.02 1x9zA1 LEU 460 HD23 -0.45 -0.02 -0.10 -0.04 0.89 0.29 1x9zA1 PRO 461 HA 0.09 0.11 0.45 -0.51 4.44 4.58 1x9zA1 PRO 461 HB2 -0.01 0.01 0.04 -0.04 2.28 2.29 1x9zA1 PRO 461 HB3 0.08 0.09 0.10 -0.04 2.02 2.25 1x9zA1 PRO 461 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 1x9zA1 PRO 461 HG3 0.13 0.07 0.12 -0.04 2.03 2.32 1x9zA1 PRO 461 HD2 -0.17 0.01 0.08 -0.04 3.68 3.55 1x9zA1 PRO 461 HD3 -0.43 0.31 0.35 -0.04 3.65 3.84 1x9zA1 VAL 462 H -0.07 0.17 -0.26 -0.55 8.24 7.53 1x9zA1 VAL 462 HA 0.07 0.08 0.47 -0.75 4.13 4.00 1x9zA1 VAL 462 HB 0.00 0.13 0.18 -0.04 2.12 2.39 1x9zA1 VAL 462 HG13 0.29 -0.03 -0.19 -0.04 0.97 1.01 1x9zA1 VAL 462 HG23 0.02 0.05 0.04 -0.04 0.95 1.02 1x9zA1 ALA 463 H -0.10 0.44 -0.09 -0.55 8.40 8.10 1x9zA1 ALA 463 HA 0.10 0.01 0.39 -0.75 4.34 4.08 1x9zA1 ALA 463 HB3 -0.19 0.02 0.04 -0.04 1.41 1.23 1x9zA1 GLU 464 H -0.02 0.71 -0.12 -0.55 8.60 8.62 1x9zA1 GLU 464 HA 0.13 -0.03 0.38 -0.75 4.29 4.02 1x9zA1 GLU 464 HB2 0.31 -0.04 0.08 -0.04 2.09 2.40 1x9zA1 GLU 464 HB3 0.17 0.11 0.15 -0.04 1.99 2.38 1x9zA1 GLU 464 HG2 0.25 0.06 -0.03 -0.04 2.34 2.58 1x9zA1 GLU 464 HG3 0.14 0.01 -0.16 -0.04 2.34 2.29 1x9zA1 ARG 465 H 0.06 0.47 -0.26 -0.55 8.46 8.18 1x9zA1 ARG 465 HA -0.03 0.10 0.39 -0.75 4.34 4.05 1x9zA1 ARG 465 HB2 -0.05 0.00 0.13 -0.04 1.90 1.94 1x9zA1 ARG 465 HB3 -0.05 0.00 0.21 -0.04 1.80 1.92 1x9zA1 ARG 465 HG2 -0.42 0.00 -0.17 -0.04 1.67 1.05 1x9zA1 ARG 465 HG3 -0.21 0.00 -0.21 -0.04 1.67 1.21 1x9zA1 ARG 465 HD2 -0.22 -0.10 -0.03 -0.04 3.22 2.83 1x9zA1 ARG 465 HD3 -0.16 0.15 0.01 -0.04 3.22 3.17 1x9zA1 TRP 466 H 0.27 0.52 -0.07 -0.55 7.97 8.14 1x9zA1 TRP 466 HA 0.01 -0.02 0.37 -0.75 4.62 4.23 1x9zA1 TRP 466 HB2 0.01 0.09 0.13 -0.04 3.23 3.42 1x9zA1 TRP 466 HB3 0.03 -0.03 0.01 -0.04 3.23 3.20 1x9zA1 TRP 466 HD1 -0.03 0.36 -0.05 -0.04 7.22 7.46 1x9zA1 TRP 466 HE1 -0.02 -0.08 -0.05 -0.04 10.20 10.02 1x9zA1 TRP 466 HE3 0.02 0.02 0.02 -0.04 7.59 7.61 1x9zA1 TRP 466 HZ2 0.00 -0.06 -0.00 -0.04 7.44 7.34 1x9zA1 TRP 466 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.09 1x9zA1 TRP 466 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 1x9zA1 LEU 467 H 0.20 0.53 -0.28 -0.55 8.37 8.27 1x9zA1 LEU 467 HA 0.14 0.01 0.36 -0.75 4.35 4.11 1x9zA1 LEU 467 HB2 0.12 -0.02 0.05 -0.04 1.64 1.75 1x9zA1 LEU 467 HB3 0.11 0.16 0.17 -0.04 1.64 2.04 1x9zA1 LEU 467 HG 0.08 0.01 -0.32 -0.04 1.64 1.38 1x9zA1 LEU 467 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 1x9zA1 LEU 467 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 1x9zA1 ARG 468 H 0.07 0.67 -0.03 -0.55 8.46 8.61 1x9zA1 ARG 468 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 1x9zA1 ARG 468 HB2 0.00 0.13 0.17 -0.04 1.90 2.17 1x9zA1 ARG 468 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.67 1x9zA1 ARG 468 HG2 0.03 -0.05 0.00 -0.04 1.67 1.61 1x9zA1 ARG 468 HG3 0.06 -0.03 0.04 -0.04 1.67 1.70 1x9zA1 ARG 468 HD2 0.04 0.02 -0.10 -0.04 3.22 3.14 1x9zA1 ARG 468 HD3 0.00 0.05 -0.02 -0.04 3.22 3.21 1x9zA1 GLN 469 H -0.01 0.62 -0.19 -0.55 8.47 8.34 1x9zA1 GLN 469 HA -0.03 0.02 0.30 -0.75 4.36 3.90 1x9zA1 GLN 469 HB2 -0.16 0.06 0.07 -0.04 2.15 2.08 1x9zA1 GLN 469 HB3 -0.06 0.09 0.09 -0.04 2.02 2.10 1x9zA1 GLN 469 HG2 -0.03 -0.00 -0.17 -0.04 2.40 2.16 1x9zA1 GLN 469 HG3 -0.07 -0.07 -0.12 -0.04 2.39 2.10 1x9zA1 GLN 469 HE21 -0.12 -0.05 -0.04 -0.04 6.97 6.73 1x9zA1 GLN 469 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.56 1x9zA1 ALA 470 H 0.08 0.52 -0.19 -0.55 8.40 8.27 1x9zA1 ALA 470 HA 0.07 -0.03 0.40 -0.75 4.34 4.02 1x9zA1 ALA 470 HB3 0.10 0.03 0.06 -0.04 1.41 1.57 1x9zA1 GLN 471 H 0.05 0.52 -0.17 -0.55 8.47 8.32 1x9zA1 GLN 471 HA 0.04 0.04 0.42 -0.75 4.36 4.11 1x9zA1 GLN 471 HB2 0.04 0.07 0.05 -0.04 2.15 2.27 1x9zA1 GLN 471 HB3 0.04 -0.09 0.04 -0.04 2.02 1.96 1x9zA1 GLN 471 HG2 0.05 -0.05 -0.00 -0.04 2.40 2.35 1x9zA1 GLN 471 HG3 0.06 0.29 0.01 -0.04 2.39 2.71 1x9zA1 GLN 471 HE21 0.05 -0.06 -0.05 -0.04 6.97 6.87 1x9zA1 GLN 471 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 1x9zA1 LEU 472 H 0.03 0.38 -0.41 -0.55 8.37 7.83 1x9zA1 LEU 472 HA 0.03 0.09 0.71 -0.75 4.35 4.43 1x9zA1 LEU 472 HB2 0.02 0.10 0.07 -0.04 1.64 1.78 1x9zA1 LEU 472 HB3 0.03 -0.13 0.05 -0.04 1.64 1.55 1x9zA1 LEU 472 HG 0.02 0.09 -0.08 -0.04 1.64 1.63 1x9zA1 LEU 472 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 1x9zA1 LEU 472 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 1x9zA1 THR 473 H 0.04 0.32 -0.21 -0.55 8.28 7.87 1x9zA1 THR 473 HA 0.04 0.07 0.62 -0.75 4.39 4.36 1x9zA1 THR 473 HB 0.04 0.04 0.12 -0.04 4.32 4.48 1x9zA1 THR 473 HG23 0.04 -0.04 -0.21 -0.04 1.22 0.97 1x9zA1 PRO 474 HA 0.03 0.07 0.49 -0.51 4.44 4.52 1x9zA1 PRO 474 HB2 0.03 -0.09 0.13 -0.04 2.28 2.31 1x9zA1 PRO 474 HB3 0.03 0.05 0.15 -0.04 2.02 2.20 1x9zA1 PRO 474 HG2 0.04 -0.11 0.02 -0.04 2.03 1.94 1x9zA1 PRO 474 HG3 0.03 0.26 0.08 -0.04 2.03 2.36 1x9zA1 PRO 474 HD2 0.04 -0.08 0.14 -0.04 3.68 3.73 1x9zA1 PRO 474 HD3 0.04 0.30 0.29 -0.04 3.65 4.23 1x9zA1 GLY 475 H 0.03 0.20 0.28 -0.55 8.43 8.39 1x9zA1 GLY 475 HA2 0.02 -0.05 0.36 -0.51 4.01 3.84 1x9zA1 GLY 475 HA3 0.03 0.16 0.85 -0.51 4.01 4.54 1x9zA1 GLU 476 H 0.04 0.50 0.13 -0.55 8.60 8.71 1x9zA1 GLU 476 HA 0.04 0.13 0.95 -0.75 4.29 4.65 1x9zA1 GLU 476 HB2 0.05 0.30 0.14 -0.04 2.09 2.54 1x9zA1 GLU 476 HB3 0.06 -0.01 0.20 -0.04 1.99 2.20 1x9zA1 GLU 476 HG2 0.05 0.00 -0.11 -0.04 2.34 2.24 1x9zA1 GLU 476 HG3 0.05 -0.03 -0.30 -0.04 2.34 2.01 1x9zA1 ALA 477 H 0.03 0.09 0.22 -0.55 8.40 8.19 1x9zA1 ALA 477 HA 0.03 0.03 0.41 -0.75 4.34 4.05 1x9zA1 ALA 477 HB3 0.04 0.08 -0.00 -0.04 1.41 1.48 1x9zA1 PRO 478 HA 0.02 -0.01 0.53 -0.51 4.44 4.47 1x9zA1 PRO 478 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 1x9zA1 PRO 478 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 1x9zA1 PRO 478 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 1x9zA1 PRO 478 HG3 0.02 0.02 0.05 -0.04 2.03 2.07 1x9zA1 PRO 478 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 1x9zA1 PRO 478 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 1x9zA1 VAL 479 H 0.02 0.13 0.20 -0.55 8.24 8.03 1x9zA1 VAL 479 HA 0.02 0.19 0.93 -0.75 4.13 4.52 1x9zA1 VAL 479 HB 0.02 -0.08 0.16 -0.04 2.12 2.18 1x9zA1 VAL 479 HG13 0.03 0.02 -0.26 -0.04 0.97 0.71 1x9zA1 VAL 479 HG23 0.03 0.07 -0.23 -0.04 0.95 0.78 1x9zA1 CYS 480 H 0.02 0.23 0.11 -0.55 8.50 8.31 1x9zA1 CYS 480 HA 0.01 0.12 0.87 -0.75 4.58 4.83 1x9zA1 CYS 480 HB2 0.01 -0.01 -0.14 -0.04 2.97 2.79 1x9zA1 CYS 480 HB3 0.01 -0.04 0.04 -0.04 2.97 2.95 1x9zA1 ALA 481 H 0.01 0.09 0.08 -0.55 8.40 8.04 1x9zA1 ALA 481 HA 0.02 0.17 0.26 -0.75 4.34 4.04 1x9zA1 ALA 481 HB3 0.01 -0.03 -0.03 -0.04 1.41 1.32 1x9zA1 GLN 482 H 0.02 0.50 0.21 -0.55 8.47 8.64 1x9zA1 GLN 482 HA 0.01 0.15 0.91 -0.75 4.36 4.68 1x9zA1 GLN 482 HB2 0.02 0.02 0.16 -0.04 2.15 2.30 1x9zA1 GLN 482 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 1x9zA1 GLN 482 HG2 0.02 0.11 0.02 -0.04 2.40 2.51 1x9zA1 GLN 482 HG3 0.01 -0.11 -0.06 -0.04 2.39 2.20 1x9zA1 GLN 482 HE21 0.01 -0.10 -0.09 -0.04 6.97 6.75 1x9zA1 GLN 482 HE22 0.01 0.51 -0.19 -0.04 7.69 7.99 1x9zA1 PRO 483 HA 0.01 0.17 0.56 -0.51 4.44 4.67 1x9zA1 PRO 483 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 1x9zA1 PRO 483 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1x9zA1 PRO 483 HG2 0.01 -0.00 0.06 -0.04 2.03 2.04 1x9zA1 PRO 483 HG3 0.01 0.01 0.01 -0.04 2.03 2.01 1x9zA1 PRO 483 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 1x9zA1 PRO 483 HD3 0.01 0.24 0.18 -0.04 3.65 4.03 1x9zA1 LEU 484 H 0.02 0.62 0.30 -0.55 8.37 8.76 1x9zA1 LEU 484 HA 0.01 0.08 0.55 -0.75 4.35 4.24 1x9zA1 LEU 484 HB2 0.02 0.06 -0.04 -0.04 1.64 1.64 1x9zA1 LEU 484 HB3 0.01 -0.01 -0.39 -0.04 1.64 1.22 1x9zA1 LEU 484 HG 0.02 -0.00 -0.04 -0.04 1.64 1.57 1x9zA1 LEU 484 HD13 0.02 0.02 -0.36 -0.04 0.93 0.58 1x9zA1 LEU 484 HD23 0.03 0.05 -0.12 -0.04 0.89 0.80 1x9zA1 LEU 485 H 0.01 0.13 0.11 -0.55 8.37 8.07 1x9zA1 LEU 485 HA 0.00 0.06 0.38 -0.75 4.35 4.03 1x9zA1 LEU 485 HB2 0.00 -0.11 0.15 -0.04 1.64 1.65 1x9zA1 LEU 485 HB3 0.00 -0.01 0.06 -0.04 1.64 1.65 1x9zA1 LEU 485 HG 0.00 0.03 0.16 -0.04 1.64 1.79 1x9zA1 LEU 485 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 1x9zA1 LEU 485 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 1x9zA1 ILE 486 H 0.01 0.11 -0.04 -0.55 8.25 7.77 1x9zA1 ILE 486 HA 0.01 0.23 0.85 -0.75 4.18 4.51 1x9zA1 ILE 486 HB 0.00 0.03 0.05 -0.04 1.89 1.94 1x9zA1 ILE 486 HG12 0.00 -0.05 0.03 -0.04 1.49 1.44 1x9zA1 ILE 486 HG13 0.01 -0.05 0.16 -0.04 1.21 1.28 1x9zA1 ILE 486 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 1x9zA1 ILE 486 HD13 0.01 0.07 -0.11 -0.04 0.88 0.81 1x9zA1 PRO 487 HA 0.02 0.18 0.49 -0.51 4.44 4.63 1x9zA1 PRO 487 HB2 0.02 -0.09 -0.04 -0.04 2.28 2.12 1x9zA1 PRO 487 HB3 0.03 0.06 -0.10 -0.04 2.02 1.96 1x9zA1 PRO 487 HG2 0.01 -0.03 0.02 -0.04 2.03 2.00 1x9zA1 PRO 487 HG3 0.02 0.11 0.05 -0.04 2.03 2.16 1x9zA1 PRO 487 HD2 0.01 0.02 0.17 -0.04 3.68 3.83 1x9zA1 PRO 487 HD3 0.01 0.39 -0.02 -0.04 3.65 3.99 1x9zA1 LEU 488 H 0.03 0.39 0.26 -0.55 8.37 8.50 1x9zA1 LEU 488 HA 0.02 0.14 0.83 -0.75 4.35 4.59 1x9zA1 LEU 488 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 1x9zA1 LEU 488 HB3 0.02 -0.06 0.21 -0.04 1.64 1.78 1x9zA1 LEU 488 HG 0.02 -0.01 -0.31 -0.04 1.64 1.29 1x9zA1 LEU 488 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1x9zA1 LEU 488 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 1x9zA1 ARG 489 H 0.02 0.22 0.15 -0.55 8.46 8.29 1x9zA1 ARG 489 HA 0.04 0.24 0.95 -0.75 4.34 4.82 1x9zA1 ARG 489 HB2 0.01 -0.00 -0.04 -0.04 1.90 1.82 1x9zA1 ARG 489 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 1x9zA1 ARG 489 HG2 0.07 0.00 -0.32 -0.04 1.67 1.39 1x9zA1 ARG 489 HG3 0.01 -0.03 -0.14 -0.04 1.67 1.47 1x9zA1 ARG 489 HD2 -0.08 0.01 -0.09 -0.04 3.22 3.01 1x9zA1 ARG 489 HD3 -0.08 0.01 -0.08 -0.04 3.22 3.03 1x9zA1 LEU 490 H 0.06 0.73 0.42 -0.55 8.37 9.04 1x9zA1 LEU 490 HA 0.06 0.16 0.99 -0.75 4.35 4.80 1x9zA1 LEU 490 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1x9zA1 LEU 490 HB3 -0.01 0.07 0.00 -0.04 1.64 1.66 1x9zA1 LEU 490 HG 0.01 -0.03 -0.55 -0.04 1.64 1.03 1x9zA1 LEU 490 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1x9zA1 LEU 490 HD23 0.01 0.05 -0.05 -0.04 0.89 0.86 1x9zA1 LYS 491 H 0.01 0.14 0.18 -0.55 8.42 8.19 1x9zA1 LYS 491 HA -0.47 0.20 0.70 -0.75 4.32 3.99 1x9zA1 LYS 491 HB2 -0.12 -0.04 0.07 -0.04 1.87 1.74 1x9zA1 LYS 491 HB3 -0.07 -0.03 0.13 -0.04 1.79 1.77 1x9zA1 LYS 491 HG2 -0.16 -0.00 -0.22 -0.04 1.46 1.03 1x9zA1 LYS 491 HG3 -0.39 0.07 0.07 -0.04 1.46 1.17 1x9zA1 LYS 491 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.55 1x9zA1 LYS 491 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 1x9zA1 LYS 491 HE2 -0.08 -0.02 -0.08 -0.04 2.99 2.77 1x9zA1 LYS 491 HE3 -0.10 0.00 -0.02 -0.04 2.99 2.84 1x9zA1 VAL 492 H -0.21 0.80 0.39 -0.55 8.24 8.67 1x9zA1 VAL 492 HA -0.08 0.12 0.86 -0.75 4.13 4.28 1x9zA1 VAL 492 HB -0.08 -0.09 -0.08 -0.04 2.12 1.84 1x9zA1 VAL 492 HG13 -0.09 0.01 -0.36 -0.04 0.97 0.50 1x9zA1 VAL 492 HG23 -0.09 0.01 -0.21 -0.04 0.95 0.63 1x9zA1 SER 493 H -0.06 0.12 0.14 -0.55 8.46 8.12 1x9zA1 SER 493 HA -0.05 0.16 0.52 -0.75 4.49 4.36 1x9zA1 SER 493 HB2 -0.03 -0.01 0.19 -0.04 3.95 4.06 1x9zA1 SER 493 HB3 -0.04 0.12 0.15 -0.04 3.93 4.12 1x9zA1 ALA 494 H -0.03 0.18 0.21 -0.55 8.40 8.21 1x9zA1 ALA 494 HA -0.03 0.19 0.45 -0.75 4.34 4.20 1x9zA1 ALA 494 HB3 -0.02 0.03 0.12 -0.04 1.41 1.51 1x9zA1 GLU 495 H -0.03 0.07 -0.10 -0.55 8.60 7.99 1x9zA1 GLU 495 HA -0.02 0.14 0.46 -0.75 4.29 4.12 1x9zA1 GLU 495 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.06 1x9zA1 GLU 495 HB3 -0.02 0.09 -0.05 -0.04 1.99 1.96 1x9zA1 GLU 495 HG2 -0.01 0.12 0.05 -0.04 2.34 2.46 1x9zA1 GLU 495 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 1x9zA1 GLU 496 H -0.04 0.03 -0.44 -0.55 8.60 7.61 1x9zA1 GLU 496 HA -0.05 0.18 0.50 -0.75 4.29 4.16 1x9zA1 GLU 496 HB2 -0.06 0.02 0.07 -0.04 2.09 2.07 1x9zA1 GLU 496 HB3 -0.07 0.07 -0.03 -0.04 1.99 1.92 1x9zA1 GLU 496 HG2 -0.04 0.14 -0.03 -0.04 2.34 2.36 1x9zA1 GLU 496 HG3 -0.04 -0.14 -0.01 -0.04 2.34 2.11 1x9zA1 LYS 497 H -0.05 0.56 -0.15 -0.55 8.42 8.23 1x9zA1 LYS 497 HA -0.08 0.03 0.29 -0.75 4.32 3.81 1x9zA1 LYS 497 HB2 -0.04 0.07 -0.05 -0.04 1.87 1.81 1x9zA1 LYS 497 HB3 -0.03 0.01 0.16 -0.04 1.79 1.89 1x9zA1 LYS 497 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.42 1x9zA1 LYS 497 HG3 -0.01 -0.04 -0.33 -0.04 1.46 1.04 1x9zA1 LYS 497 HD2 -0.01 -0.11 -0.03 -0.04 1.69 1.50 1x9zA1 LYS 497 HD3 -0.00 0.10 -0.11 -0.04 1.68 1.62 1x9zA1 LYS 497 HE2 0.04 -0.07 -0.11 -0.04 2.99 2.80 1x9zA1 LYS 497 HE3 0.07 -0.05 -0.11 -0.04 2.99 2.86 1x9zA1 SER 498 H -0.03 0.58 -0.20 -0.55 8.46 8.27 1x9zA1 SER 498 HA -0.01 0.00 0.37 -0.75 4.49 4.10 1x9zA1 SER 498 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 1x9zA1 SER 498 HB3 -0.01 0.08 0.15 -0.04 3.93 4.11 1x9zA1 ALA 499 H -0.03 0.31 -0.49 -0.55 8.40 7.64 1x9zA1 ALA 499 HA 0.03 0.05 0.42 -0.75 4.34 4.08 1x9zA1 ALA 499 HB3 0.02 0.08 -0.01 -0.04 1.41 1.45 1x9zA1 LEU 500 H -0.12 0.61 -0.18 -0.55 8.37 8.13 1x9zA1 LEU 500 HA -0.23 -0.01 0.27 -0.75 4.35 3.64 1x9zA1 LEU 500 HB2 -0.17 0.14 0.12 -0.04 1.64 1.68 1x9zA1 LEU 500 HB3 -0.44 -0.06 -0.10 -0.04 1.64 1.00 1x9zA1 LEU 500 HG -0.19 0.15 -0.03 -0.04 1.64 1.53 1x9zA1 LEU 500 HD13 -0.31 -0.03 -0.17 -0.04 0.93 0.38 1x9zA1 LEU 500 HD23 -0.36 -0.02 -0.10 -0.04 0.89 0.37 1x9zA1 GLU 501 H -0.03 0.55 -0.23 -0.55 8.60 8.34 1x9zA1 GLU 501 HA 0.12 -0.00 0.37 -0.75 4.29 4.02 1x9zA1 GLU 501 HB2 0.01 0.12 0.11 -0.04 2.09 2.28 1x9zA1 GLU 501 HB3 0.02 -0.06 0.00 -0.04 1.99 1.91 1x9zA1 GLU 501 HG2 0.03 0.32 0.01 -0.04 2.34 2.65 1x9zA1 GLU 501 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 1x9zA1 LYS 502 H -0.08 0.49 -0.20 -0.55 8.42 8.06 1x9zA1 LYS 502 HA -0.00 0.01 0.48 -0.75 4.32 4.05 1x9zA1 LYS 502 HB2 -0.01 0.15 0.09 -0.04 1.87 2.06 1x9zA1 LYS 502 HB3 0.18 -0.07 0.06 -0.04 1.79 1.92 1x9zA1 LYS 502 HG2 0.06 -0.09 0.04 -0.04 1.46 1.43 1x9zA1 LYS 502 HG3 0.03 0.19 0.10 -0.04 1.46 1.74 1x9zA1 LYS 502 HD2 0.18 0.06 -0.02 -0.04 1.69 1.87 1x9zA1 LYS 502 HD3 0.18 -0.02 0.01 -0.04 1.68 1.81 1x9zA1 LYS 502 HE2 0.05 -0.06 0.01 -0.04 2.99 2.95 1x9zA1 LYS 502 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1x9zA1 ALA 503 H -0.39 0.44 -0.41 -0.55 8.40 7.49 1x9zA1 ALA 503 HA -0.36 0.04 0.64 -0.75 4.34 3.92 1x9zA1 ALA 503 HB3 -0.85 0.01 0.01 -0.04 1.41 0.54 1x9zA1 GLN 504 H -0.03 0.39 -0.33 -0.55 8.47 7.96 1x9zA1 GLN 504 HA 0.15 0.03 0.27 -0.75 4.36 4.06 1x9zA1 GLN 504 HB2 0.04 0.16 0.18 -0.04 2.15 2.48 1x9zA1 GLN 504 HB3 -0.04 -0.05 0.06 -0.04 2.02 1.95 1x9zA1 GLN 504 HG2 -0.24 -0.04 -0.01 -0.04 2.40 2.07 1x9zA1 GLN 504 HG3 -0.60 -0.00 0.03 -0.04 2.39 1.78 1x9zA1 GLN 504 HE21 -0.19 -0.02 0.02 -0.04 6.97 6.74 1x9zA1 GLN 504 HE22 -0.32 -0.02 0.03 -0.04 7.69 7.34 1x9zA1 SER 505 H -0.01 0.20 -0.25 -0.55 8.46 7.86 1x9zA1 SER 505 HA -0.01 0.05 0.44 -0.75 4.49 4.20 1x9zA1 SER 505 HB2 0.00 0.03 0.10 -0.04 3.95 4.05 1x9zA1 SER 505 HB3 0.02 0.02 0.07 -0.04 3.93 4.01 1x9zA1 ALA 506 H 0.03 0.19 -0.10 -0.55 8.40 7.97 1x9zA1 ALA 506 HA 0.05 0.02 0.45 -0.75 4.34 4.11 1x9zA1 ALA 506 HB3 0.10 0.03 -0.07 -0.04 1.41 1.43 1x9zA1 LEU 507 H 0.04 0.66 -0.15 -0.55 8.37 8.37 1x9zA1 LEU 507 HA 0.07 0.01 0.42 -0.75 4.35 4.09 1x9zA1 LEU 507 HB2 0.13 0.13 0.06 -0.04 1.64 1.91 1x9zA1 LEU 507 HB3 0.12 0.00 0.00 -0.04 1.64 1.72 1x9zA1 LEU 507 HG 0.02 0.02 -0.07 -0.04 1.64 1.57 1x9zA1 LEU 507 HD13 0.09 -0.01 -0.17 -0.04 0.93 0.80 1x9zA1 LEU 507 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.82 1x9zA1 ALA 508 H 0.02 0.57 -0.05 -0.55 8.40 8.39 1x9zA1 ALA 508 HA 0.01 0.04 0.36 -0.75 4.34 3.99 1x9zA1 ALA 508 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 1x9zA1 GLU 509 H 0.02 0.43 -0.27 -0.55 8.60 8.24 1x9zA1 GLU 509 HA 0.02 0.01 0.48 -0.75 4.29 4.04 1x9zA1 GLU 509 HB2 0.04 0.19 0.19 -0.04 2.09 2.46 1x9zA1 GLU 509 HB3 0.03 -0.06 0.12 -0.04 1.99 2.05 1x9zA1 GLU 509 HG2 0.02 -0.06 0.08 -0.04 2.34 2.33 1x9zA1 GLU 509 HG3 0.02 0.28 0.14 -0.04 2.34 2.74 1x9zA1 LEU 510 H 0.04 0.28 -0.46 -0.55 8.37 7.69 1x9zA1 LEU 510 HA 0.04 0.19 0.72 -0.75 4.35 4.54 1x9zA1 LEU 510 HB2 0.05 0.06 0.14 -0.04 1.64 1.85 1x9zA1 LEU 510 HB3 0.05 -0.01 0.16 -0.04 1.64 1.79 1x9zA1 LEU 510 HG 0.06 0.09 0.07 -0.04 1.64 1.82 1x9zA1 LEU 510 HD13 0.08 -0.04 -0.02 -0.04 0.93 0.90 1x9zA1 LEU 510 HD23 0.05 0.03 0.05 -0.04 0.89 0.98 1x9zA1 GLY 511 H 0.03 0.41 -0.44 -0.55 8.43 7.88 1x9zA1 GLY 511 HA2 0.02 -0.03 0.15 -0.51 4.01 3.64 1x9zA1 GLY 511 HA3 0.03 0.07 0.47 -0.51 4.01 4.07 1x9zA1 ILE 512 H 0.05 0.60 -0.05 -0.55 8.25 8.30 1x9zA1 ILE 512 HA 0.06 0.36 0.95 -0.75 4.18 4.79 1x9zA1 ILE 512 HB 0.09 -0.03 0.07 -0.04 1.89 1.97 1x9zA1 ILE 512 HG12 0.06 0.01 -0.02 -0.04 1.49 1.50 1x9zA1 ILE 512 HG13 0.06 0.05 -0.25 -0.04 1.21 1.03 1x9zA1 ILE 512 HG23 0.13 -0.02 -0.18 -0.04 0.93 0.82 1x9zA1 ILE 512 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.84 1x9zA1 ASP 513 H 0.06 0.49 0.22 -0.55 8.40 8.63 1x9zA1 ASP 513 HA -0.05 0.20 0.93 -0.75 4.63 4.96 1x9zA1 ASP 513 HB2 0.00 -0.08 -0.01 -0.04 2.71 2.58 1x9zA1 ASP 513 HB3 -0.07 0.01 0.02 -0.04 2.70 2.62 1x9zA1 PHE 514 H -0.39 0.32 0.23 -0.55 8.34 7.95 1x9zA1 PHE 514 HA -0.00 0.09 0.82 -0.75 4.62 4.78 1x9zA1 PHE 514 HB2 -0.00 0.07 -0.06 -0.04 3.15 3.13 1x9zA1 PHE 514 HB3 -0.00 0.00 -0.30 -0.04 3.06 2.72 1x9zA1 PHE 514 HD2 -0.01 0.04 -0.42 -0.04 7.28 6.84 1x9zA1 PHE 514 HE2 -0.04 0.01 -0.17 -0.04 7.38 7.14 1x9zA1 PHE 514 HZ -0.06 0.10 -0.24 -0.04 7.32 7.07 1x9zA1 GLN 515 H 0.21 0.54 0.39 -0.55 8.47 9.07 1x9zA1 GLN 515 HA -0.00 0.17 0.80 -0.75 4.36 4.58 1x9zA1 GLN 515 HB2 0.05 -0.01 0.04 -0.04 2.15 2.18 1x9zA1 GLN 515 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 1x9zA1 GLN 515 HG2 -0.02 -0.03 -0.25 -0.04 2.40 2.07 1x9zA1 GLN 515 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.29 1x9zA1 GLN 515 HE21 -0.13 -0.04 0.07 -0.04 6.97 6.84 1x9zA1 GLN 515 HE22 -0.13 0.02 -0.04 -0.04 7.69 7.49 1x9zA1 SER 516 H 0.10 0.28 0.19 -0.55 8.46 8.48 1x9zA1 SER 516 HA 0.11 0.00 0.63 -0.75 4.49 4.48 1x9zA1 SER 516 HB2 0.08 0.45 0.27 -0.04 3.95 4.71 1x9zA1 SER 516 HB3 0.20 -0.07 -0.12 -0.04 3.93 3.91 1x9zA1 ASP 517 H 0.09 0.21 0.07 -0.55 8.40 8.23 1x9zA1 ASP 517 HA 0.05 0.25 0.90 -0.75 4.63 5.07 1x9zA1 ASP 517 HB2 0.04 -0.20 0.21 -0.04 2.71 2.73 1x9zA1 ASP 517 HB3 0.03 0.08 -0.01 -0.04 2.70 2.77 1x9zA1 ALA 518 H 0.05 0.11 0.14 -0.55 8.40 8.16 1x9zA1 ALA 518 HA 0.03 0.11 0.36 -0.75 4.34 4.08 1x9zA1 ALA 518 HB3 0.04 -0.01 0.12 -0.04 1.41 1.53 1x9zA1 GLN 519 H 0.18 0.01 -0.01 -0.55 8.47 8.10 1x9zA1 GLN 519 HA -0.07 0.32 0.99 -0.75 4.36 4.85 1x9zA1 GLN 519 HB2 0.08 -0.06 0.08 -0.04 2.15 2.20 1x9zA1 GLN 519 HB3 -0.55 -0.01 0.04 -0.04 2.02 1.46 1x9zA1 GLN 519 HG2 -0.08 -0.02 0.03 -0.04 2.40 2.29 1x9zA1 GLN 519 HG3 -0.11 0.08 0.11 -0.04 2.39 2.43 1x9zA1 GLN 519 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 1x9zA1 GLN 519 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 1x9zA1 HIS 520 H 0.19 0.02 -0.24 -0.55 8.41 7.84 1x9zA1 HIS 520 HA -0.02 0.30 1.19 -0.75 4.63 5.35 1x9zA1 HIS 520 HB2 0.00 -0.12 -0.12 -0.04 3.26 2.98 1x9zA1 HIS 520 HB3 -0.01 0.12 0.02 -0.04 3.20 3.29 1x9zA1 HIS 520 HD2 -0.01 0.01 -0.41 -0.04 6.97 6.51 1x9zA1 HIS 520 HE1 -0.00 -0.00 -0.07 -0.04 7.75 7.63 1x9zA1 VAL 521 H 0.08 0.60 0.39 -0.55 8.24 8.76 1x9zA1 VAL 521 HA 0.06 0.18 0.94 -0.75 4.13 4.56 1x9zA1 VAL 521 HB -0.14 0.01 -0.15 -0.04 2.12 1.80 1x9zA1 VAL 521 HG13 -0.10 0.02 -0.10 -0.04 0.97 0.75 1x9zA1 VAL 521 HG23 -0.35 0.01 -0.14 -0.04 0.95 0.43 1x9zA1 THR 522 H 0.14 0.81 0.34 -0.55 8.28 9.01 1x9zA1 THR 522 HA 0.05 0.34 1.02 -0.75 4.39 5.04 1x9zA1 THR 522 HB 0.07 -0.06 0.05 -0.04 4.32 4.34 1x9zA1 THR 522 HG23 0.04 0.01 -0.41 -0.04 1.22 0.81 1x9zA1 ILE 523 H 0.05 0.68 0.23 -0.55 8.25 8.66 1x9zA1 ILE 523 HA 0.15 0.13 0.71 -0.75 4.18 4.42 1x9zA1 ILE 523 HB 0.04 -0.10 0.20 -0.04 1.89 1.99 1x9zA1 ILE 523 HG12 0.01 0.10 0.05 -0.04 1.49 1.60 1x9zA1 ILE 523 HG13 0.01 -0.02 -0.01 -0.04 1.21 1.15 1x9zA1 ILE 523 HG23 0.06 0.01 -0.10 -0.04 0.93 0.86 1x9zA1 ILE 523 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 1x9zA1 ARG 524 H 0.09 0.58 0.42 -0.55 8.46 9.00 1x9zA1 ARG 524 HA 0.03 0.14 0.94 -0.75 4.34 4.70 1x9zA1 ARG 524 HB2 0.02 0.01 -0.08 -0.04 1.90 1.82 1x9zA1 ARG 524 HB3 0.02 -0.00 0.03 -0.04 1.80 1.80 1x9zA1 ARG 524 HG2 0.04 -0.00 -0.24 -0.04 1.67 1.42 1x9zA1 ARG 524 HG3 0.06 0.07 -0.09 -0.04 1.67 1.67 1x9zA1 ARG 524 HD2 0.02 -0.05 -0.11 -0.04 3.22 3.04 1x9zA1 ARG 524 HD3 0.00 0.01 -0.14 -0.04 3.22 3.05 1x9zA1 ALA 525 H 0.05 0.38 0.28 -0.55 8.40 8.57 1x9zA1 ALA 525 HA 0.03 0.27 0.66 -0.75 4.34 4.54 1x9zA1 ALA 525 HB3 0.02 -0.03 -0.24 -0.04 1.41 1.11 1x9zA1 VAL 526 H 0.03 0.57 0.32 -0.55 8.24 8.61 1x9zA1 VAL 526 HA 0.04 0.20 0.79 -0.75 4.13 4.41 1x9zA1 VAL 526 HB 0.03 0.03 0.02 -0.04 2.12 2.16 1x9zA1 VAL 526 HG13 0.04 -0.04 -0.25 -0.04 0.97 0.68 1x9zA1 VAL 526 HG23 0.02 0.06 -0.25 -0.04 0.95 0.75 1x9zA1 PRO 527 HA 0.02 0.23 0.52 -0.51 4.44 4.71 1x9zA1 PRO 527 HB2 0.03 0.01 0.09 -0.04 2.28 2.37 1x9zA1 PRO 527 HB3 0.03 0.26 0.18 -0.04 2.02 2.44 1x9zA1 PRO 527 HG2 0.03 -0.16 -0.01 -0.04 2.03 1.85 1x9zA1 PRO 527 HG3 0.04 0.15 0.07 -0.04 2.03 2.24 1x9zA1 PRO 527 HD2 0.04 -0.02 0.09 -0.04 3.68 3.75 1x9zA1 PRO 527 HD3 0.04 0.17 -0.21 -0.04 3.65 3.61 1x9zA1 LEU 528 H 0.02 0.20 0.24 -0.55 8.37 8.28 1x9zA1 LEU 528 HA 0.02 0.03 0.40 -0.75 4.35 4.04 1x9zA1 LEU 528 HB2 0.02 0.03 0.18 -0.04 1.64 1.83 1x9zA1 LEU 528 HB3 0.02 0.09 0.16 -0.04 1.64 1.87 1x9zA1 LEU 528 HG 0.02 -0.01 -0.17 -0.04 1.64 1.44 1x9zA1 LEU 528 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1x9zA1 LEU 528 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 1x9zA1 PRO 529 HA 0.02 0.04 0.37 -0.51 4.44 4.36 1x9zA1 PRO 529 HB2 0.02 0.05 -0.13 -0.04 2.28 2.18 1x9zA1 PRO 529 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 1x9zA1 PRO 529 HG2 0.03 0.19 -0.16 -0.04 2.03 2.05 1x9zA1 PRO 529 HG3 0.03 0.00 0.00 -0.04 2.03 2.02 1x9zA1 PRO 529 HD2 0.03 0.10 -0.15 -0.04 3.68 3.62 1x9zA1 PRO 529 HD3 0.02 0.06 0.13 -0.04 3.65 3.82 1x9zA1 LEU 530 H 0.02 0.44 -0.60 -0.55 8.37 7.69 1x9zA1 LEU 530 HA 0.01 0.17 0.79 -0.75 4.35 4.57 1x9zA1 LEU 530 HB2 0.03 0.15 -0.05 -0.04 1.64 1.72 1x9zA1 LEU 530 HB3 0.02 -0.11 -0.00 -0.04 1.64 1.51 1x9zA1 LEU 530 HG 0.03 0.01 -0.17 -0.04 1.64 1.47 1x9zA1 LEU 530 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1x9zA1 LEU 530 HD23 0.02 0.02 -0.18 -0.04 0.89 0.70 1x9zA1 ARG 531 H 0.01 0.43 -0.08 -0.55 8.46 8.27 1x9zA1 ARG 531 HA 0.01 0.00 0.29 -0.75 4.34 3.89 1x9zA1 ARG 531 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 1x9zA1 ARG 531 HB3 0.01 0.02 0.07 -0.04 1.80 1.85 1x9zA1 ARG 531 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1x9zA1 ARG 531 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 1x9zA1 ARG 531 HD2 0.01 -0.06 0.00 -0.04 3.22 3.14 1x9zA1 ARG 531 HD3 0.01 0.05 -0.06 -0.04 3.22 3.18 1x9zA1 GLN 532 H 0.00 0.16 -0.46 -0.55 8.47 7.63 1x9zA1 GLN 532 HA -0.00 0.19 0.94 -0.75 4.36 4.73 1x9zA1 GLN 532 HB2 -0.01 0.05 -0.02 -0.04 2.15 2.14 1x9zA1 GLN 532 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.05 1x9zA1 GLN 532 HG2 0.00 0.00 -0.13 -0.04 2.40 2.23 1x9zA1 GLN 532 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.28 1x9zA1 GLN 532 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1x9zA1 GLN 532 HE22 0.00 -0.01 -0.10 -0.04 7.69 7.54 1x9zA1 GLN 533 H 0.00 0.49 -0.21 -0.55 8.47 8.21 1x9zA1 GLN 533 HA -0.01 0.12 0.63 -0.75 4.36 4.35 1x9zA1 GLN 533 HB2 0.01 0.07 0.02 -0.04 2.15 2.21 1x9zA1 GLN 533 HB3 -0.00 -0.07 0.02 -0.04 2.02 1.93 1x9zA1 GLN 533 HG2 0.00 0.01 0.03 -0.04 2.40 2.40 1x9zA1 GLN 533 HG3 0.00 0.00 -0.05 -0.04 2.39 2.30 1x9zA1 GLN 533 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 1x9zA1 GLN 533 HE22 -0.01 -0.06 -0.13 -0.04 7.69 7.46 1x9zA1 ASN 534 H -0.01 0.22 0.14 -0.55 8.53 8.34 1x9zA1 ASN 534 HA -0.00 0.15 0.68 -0.75 4.76 4.83 1x9zA1 ASN 534 HB2 -0.01 0.10 0.14 -0.04 2.88 3.06 1x9zA1 ASN 534 HB3 -0.01 0.04 0.28 -0.04 2.79 3.06 1x9zA1 ASN 534 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1x9zA1 ASN 534 HD22 -0.01 0.07 0.06 -0.04 7.74 7.82 1x9zA1 LEU 535 H 0.01 0.44 0.09 -0.55 8.37 8.36 1x9zA1 LEU 535 HA 0.02 0.00 0.36 -0.75 4.35 3.98 1x9zA1 LEU 535 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 1x9zA1 LEU 535 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 1x9zA1 LEU 535 HG 0.01 0.23 -0.00 -0.04 1.64 1.84 1x9zA1 LEU 535 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1x9zA1 LEU 535 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1x9zA1 GLN 536 H 0.01 0.11 -0.30 -0.55 8.47 7.75 1x9zA1 GLN 536 HA 0.01 0.10 0.43 -0.75 4.36 4.15 1x9zA1 GLN 536 HB2 0.01 -0.01 -0.00 -0.04 2.15 2.11 1x9zA1 GLN 536 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1x9zA1 GLN 536 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1x9zA1 GLN 536 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 1x9zA1 GLN 536 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1x9zA1 GLN 536 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1x9zA1 ILE 537 H 0.01 0.27 -0.29 -0.55 8.25 7.69 1x9zA1 ILE 537 HA 0.02 0.17 0.89 -0.75 4.18 4.51 1x9zA1 ILE 537 HB 0.01 0.10 0.15 -0.04 1.89 2.10 1x9zA1 ILE 537 HG12 0.01 -0.12 -0.14 -0.04 1.49 1.20 1x9zA1 ILE 537 HG13 0.00 0.01 -0.00 -0.04 1.21 1.19 1x9zA1 ILE 537 HG23 0.02 0.01 -0.07 -0.04 0.93 0.84 1x9zA1 ILE 537 HD13 0.01 0.03 -0.04 -0.04 0.88 0.84 1x9zA1 LEU 538 H 0.02 0.44 0.18 -0.55 8.37 8.46 1x9zA1 LEU 538 HA 0.05 0.11 0.45 -0.75 4.35 4.21 1x9zA1 LEU 538 HB2 0.02 0.16 0.07 -0.04 1.64 1.85 1x9zA1 LEU 538 HB3 0.02 -0.09 0.02 -0.04 1.64 1.55 1x9zA1 LEU 538 HG 0.05 -0.06 -0.41 -0.04 1.64 1.18 1x9zA1 LEU 538 HD13 0.05 0.03 0.00 -0.04 0.93 0.97 1x9zA1 LEU 538 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1x9zA1 ILE 539 H 0.03 0.39 0.01 -0.55 8.25 8.13 1x9zA1 ILE 539 HA 0.04 0.02 0.42 -0.75 4.18 3.91 1x9zA1 ILE 539 HB 0.01 0.21 0.10 -0.04 1.89 2.17 1x9zA1 ILE 539 HG12 0.03 -0.03 0.09 -0.04 1.49 1.54 1x9zA1 ILE 539 HG13 0.02 -0.01 0.00 -0.04 1.21 1.18 1x9zA1 ILE 539 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.69 1x9zA1 ILE 539 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 1x9zA1 PRO 540 HA 0.00 -0.00 0.37 -0.51 4.44 4.30 1x9zA1 PRO 540 HB2 0.03 0.11 -0.01 -0.04 2.28 2.36 1x9zA1 PRO 540 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1x9zA1 PRO 540 HG2 0.01 0.33 0.05 -0.04 2.03 2.39 1x9zA1 PRO 540 HG3 0.01 -0.05 -0.00 -0.04 2.03 1.94 1x9zA1 PRO 540 HD2 0.03 0.04 -0.72 -0.04 3.68 2.99 1x9zA1 PRO 540 HD3 0.02 0.17 -0.03 -0.04 3.65 3.77 1x9zA1 GLU 541 H 0.07 0.46 -0.48 -0.55 8.60 8.10 1x9zA1 GLU 541 HA 0.12 -0.02 0.43 -0.75 4.29 4.06 1x9zA1 GLU 541 HB2 0.13 0.21 0.21 -0.04 2.09 2.61 1x9zA1 GLU 541 HB3 0.27 -0.07 -0.03 -0.04 1.99 2.12 1x9zA1 GLU 541 HG2 0.11 -0.11 0.01 -0.04 2.34 2.30 1x9zA1 GLU 541 HG3 0.07 0.25 0.07 -0.04 2.34 2.69 1x9zA1 LEU 542 H 0.12 0.58 -0.04 -0.55 8.37 8.49 1x9zA1 LEU 542 HA 0.17 0.01 0.41 -0.75 4.35 4.18 1x9zA1 LEU 542 HB2 0.14 0.05 0.07 -0.04 1.64 1.86 1x9zA1 LEU 542 HB3 0.06 0.10 0.17 -0.04 1.64 1.92 1x9zA1 LEU 542 HG 0.06 -0.05 -0.23 -0.04 1.64 1.38 1x9zA1 LEU 542 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.01 1x9zA1 LEU 542 HD23 0.07 0.00 -0.07 -0.04 0.89 0.85 1x9zA1 ILE 543 H 0.02 0.77 -0.13 -0.55 8.25 8.36 1x9zA1 ILE 543 HA -0.05 -0.01 0.32 -0.75 4.18 3.68 1x9zA1 ILE 543 HB -0.02 0.13 0.12 -0.04 1.89 2.08 1x9zA1 ILE 543 HG12 -0.13 -0.05 -0.07 -0.04 1.49 1.20 1x9zA1 ILE 543 HG13 -0.05 0.15 -0.04 -0.04 1.21 1.23 1x9zA1 ILE 543 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.65 1x9zA1 ILE 543 HD13 -0.08 -0.03 -0.17 -0.04 0.88 0.57 1x9zA1 GLY 544 H 0.02 0.55 -0.26 -0.55 8.43 8.18 1x9zA1 GLY 544 HA2 -0.03 -0.05 0.38 -0.51 4.01 3.80 1x9zA1 GLY 544 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 1x9zA1 TYR 545 H -0.04 0.51 -0.19 -0.55 8.29 8.02 1x9zA1 TYR 545 HA -0.42 0.01 0.40 -0.75 4.56 3.80 1x9zA1 TYR 545 HB2 -1.65 0.00 0.08 -0.04 3.06 1.45 1x9zA1 TYR 545 HB3 -0.66 0.14 0.19 -0.04 2.98 2.61 1x9zA1 TYR 545 HD2 -0.91 0.02 -0.06 -0.04 7.15 6.16 1x9zA1 TYR 545 HE2 -0.38 -0.04 -0.06 -0.04 6.85 6.33 1x9zA1 LEU 546 H -0.06 0.67 -0.11 -0.55 8.37 8.32 1x9zA1 LEU 546 HA -0.09 -0.02 0.36 -0.75 4.35 3.85 1x9zA1 LEU 546 HB2 -0.05 0.11 0.06 -0.04 1.64 1.71 1x9zA1 LEU 546 HB3 -0.03 -0.05 -0.12 -0.04 1.64 1.41 1x9zA1 LEU 546 HG 0.07 0.24 -0.03 -0.04 1.64 1.88 1x9zA1 LEU 546 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.63 1x9zA1 LEU 546 HD23 0.15 -0.03 -0.07 -0.04 0.89 0.91 1x9zA1 ALA 547 H -0.09 0.50 -0.27 -0.55 8.40 7.99 1x9zA1 ALA 547 HA -0.01 0.03 0.39 -0.75 4.34 4.00 1x9zA1 ALA 547 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.36 1x9zA1 LYS 548 H -0.22 0.34 -0.73 -0.55 8.42 7.26 1x9zA1 LYS 548 HA -0.11 0.12 0.85 -0.75 4.32 4.42 1x9zA1 LYS 548 HB2 -0.30 0.17 0.06 -0.04 1.87 1.76 1x9zA1 LYS 548 HB3 -0.16 -0.11 0.10 -0.04 1.79 1.58 1x9zA1 LYS 548 HG2 -0.08 -0.07 -0.08 -0.04 1.46 1.19 1x9zA1 LYS 548 HG3 -0.12 0.27 -0.05 -0.04 1.46 1.51 1x9zA1 LYS 548 HD2 -0.04 -0.06 -0.05 -0.04 1.69 1.51 1x9zA1 LYS 548 HD3 -0.09 0.01 -0.02 -0.04 1.68 1.54 1x9zA1 LYS 548 HE2 -0.08 0.00 0.01 -0.04 2.99 2.88 1x9zA1 LYS 548 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.87 1x9zA1 GLN 549 H -0.23 0.36 -0.10 -0.55 8.47 7.96 1x9zA1 GLN 549 HA -0.31 0.06 0.69 -0.75 4.36 4.04 1x9zA1 GLN 549 HB2 -0.64 0.06 -0.03 -0.04 2.15 1.50 1x9zA1 GLN 549 HB3 -0.54 -0.03 0.11 -0.04 2.02 1.52 1x9zA1 GLN 549 HG2 -0.63 0.17 0.08 -0.04 2.40 1.98 1x9zA1 GLN 549 HG3 -0.51 -0.06 -0.02 -0.04 2.39 1.76 1x9zA1 GLN 549 HE21 -0.57 -0.07 -0.09 -0.04 6.97 6.20 1x9zA1 GLN 549 HE22 -0.94 0.50 0.01 -0.04 7.69 7.22 1x9zA1 SER 550 H -0.31 -0.01 0.22 -0.55 8.46 7.81 1x9zA1 SER 550 HA -0.20 0.21 0.79 -0.75 4.49 4.53 1x9zA1 SER 550 HB2 -0.12 -0.02 0.06 -0.04 3.95 3.84 1x9zA1 SER 550 HB3 -0.13 0.05 0.02 -0.04 3.93 3.83 1x9zA1 VAL 551 H -0.39 -0.01 0.17 -0.55 8.24 7.47 1x9zA1 VAL 551 HA -0.28 0.24 0.93 -0.75 4.13 4.26 1x9zA1 VAL 551 HB -0.15 -0.03 0.03 -0.04 2.12 1.92 1x9zA1 VAL 551 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.80 1x9zA1 VAL 551 HG23 -0.11 0.00 -0.12 -0.04 0.95 0.68 1x9zA1 PHE 552 H -0.04 0.24 0.10 -0.55 8.34 8.09 1x9zA1 PHE 552 HA -0.00 0.16 0.95 -0.75 4.62 4.97 1x9zA1 PHE 552 HB2 0.01 0.04 0.11 -0.04 3.15 3.27 1x9zA1 PHE 552 HB3 0.02 -0.02 -0.02 -0.04 3.06 2.99 1x9zA1 PHE 552 HD2 -0.02 -0.00 -0.13 -0.04 7.28 7.08 1x9zA1 PHE 552 HE2 -0.09 0.03 -0.08 -0.04 7.38 7.21 1x9zA1 PHE 552 HZ -0.08 0.12 -0.08 -0.04 7.32 7.24 1x9zA1 GLU 553 H 0.13 0.25 0.08 -0.55 8.60 8.52 1x9zA1 GLU 553 HA 0.09 0.26 0.85 -0.75 4.29 4.73 1x9zA1 GLU 553 HB2 0.05 -0.04 0.07 -0.04 2.09 2.13 1x9zA1 GLU 553 HB3 0.05 -0.05 0.03 -0.04 1.99 1.98 1x9zA1 GLU 553 HG2 0.03 -0.04 -0.49 -0.04 2.34 1.79 1x9zA1 GLU 553 HG3 0.02 0.01 -0.07 -0.04 2.34 2.25 1x9zA1 PRO 554 HA 0.09 0.08 0.38 -0.51 4.44 4.48 1x9zA1 PRO 554 HB2 0.05 0.14 0.03 -0.04 2.28 2.46 1x9zA1 PRO 554 HB3 0.06 0.22 0.16 -0.04 2.02 2.42 1x9zA1 PRO 554 HG2 0.05 -0.04 0.15 -0.04 2.03 2.15 1x9zA1 PRO 554 HG3 0.05 0.11 0.13 -0.04 2.03 2.28 1x9zA1 PRO 554 HD2 0.06 0.10 0.28 -0.04 3.68 4.08 1x9zA1 PRO 554 HD3 0.07 0.14 0.20 -0.04 3.65 4.02 1x9zA1 GLY 555 H 0.06 0.10 -0.18 -0.55 8.43 7.86 1x9zA1 GLY 555 HA2 0.05 0.16 0.39 -0.51 4.01 4.10 1x9zA1 GLY 555 HA3 0.05 0.05 0.29 -0.51 4.01 3.88 1x9zA1 ASN 556 H 0.07 0.09 -0.10 -0.55 8.53 8.04 1x9zA1 ASN 556 HA 0.07 0.06 0.42 -0.75 4.76 4.57 1x9zA1 ASN 556 HB2 0.09 0.02 0.09 -0.04 2.88 3.05 1x9zA1 ASN 556 HB3 0.13 0.02 0.02 -0.04 2.79 2.92 1x9zA1 ASN 556 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 1x9zA1 ASN 556 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 1x9zA1 ILE 557 H 0.12 0.43 -0.27 -0.55 8.25 7.98 1x9zA1 ILE 557 HA 0.17 0.03 0.47 -0.75 4.18 4.09 1x9zA1 ILE 557 HB 0.12 0.11 0.06 -0.04 1.89 2.14 1x9zA1 ILE 557 HG12 0.32 0.01 -0.04 -0.04 1.49 1.73 1x9zA1 ILE 557 HG13 0.20 0.00 -0.03 -0.04 1.21 1.35 1x9zA1 ILE 557 HG23 0.14 -0.00 -0.13 -0.04 0.93 0.89 1x9zA1 ILE 557 HD13 0.20 -0.02 -0.18 -0.04 0.88 0.85 1x9zA1 ALA 558 H 0.08 0.68 -0.03 -0.55 8.40 8.59 1x9zA1 ALA 558 HA 0.05 0.02 0.35 -0.75 4.34 4.01 1x9zA1 ALA 558 HB3 0.03 0.06 0.00 -0.04 1.41 1.47 1x9zA1 GLN 559 H 0.03 0.49 -0.15 -0.55 8.47 8.30 1x9zA1 GLN 559 HA -0.08 0.03 0.35 -0.75 4.36 3.90 1x9zA1 GLN 559 HB2 -0.03 0.03 0.08 -0.04 2.15 2.19 1x9zA1 GLN 559 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1x9zA1 GLN 559 HG2 -0.07 -0.01 -0.23 -0.04 2.40 2.05 1x9zA1 GLN 559 HG3 -0.17 -0.01 0.01 -0.04 2.39 2.18 1x9zA1 GLN 559 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1x9zA1 GLN 559 HE22 -0.02 0.06 -0.04 -0.04 7.69 7.65 1x9zA1 TRP 560 H 0.14 0.48 -0.26 -0.55 7.97 7.78 1x9zA1 TRP 560 HA -0.19 -0.02 0.41 -0.75 4.62 4.06 1x9zA1 TRP 560 HB2 -0.38 0.11 0.16 -0.04 3.23 3.07 1x9zA1 TRP 560 HB3 -0.55 0.08 0.11 -0.04 3.23 2.82 1x9zA1 TRP 560 HD1 -0.12 -0.01 0.00 -0.04 7.22 7.06 1x9zA1 TRP 560 HE1 0.04 -0.01 -0.02 -0.04 10.20 10.16 1x9zA1 TRP 560 HE3 -0.38 0.07 -0.26 -0.04 7.59 6.98 1x9zA1 TRP 560 HZ2 0.05 -0.01 -0.05 -0.04 7.44 7.39 1x9zA1 TRP 560 HZ3 -0.07 -0.00 -0.22 -0.04 7.13 6.80 1x9zA1 TRP 560 HH2 0.02 0.02 -0.11 -0.04 7.19 7.09 1x9zA1 ILE 561 H 0.10 0.66 -0.10 -0.55 8.25 8.35 1x9zA1 ILE 561 HA -0.02 -0.10 0.37 -0.75 4.18 3.68 1x9zA1 ILE 561 HB 0.03 0.18 0.13 -0.04 1.89 2.18 1x9zA1 ILE 561 HG12 0.17 -0.10 0.00 -0.04 1.49 1.52 1x9zA1 ILE 561 HG13 0.15 0.22 0.05 -0.04 1.21 1.59 1x9zA1 ILE 561 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1x9zA1 ILE 561 HD13 0.08 -0.02 -0.08 -0.04 0.88 0.82 1x9zA1 ALA 562 H -0.08 0.58 -0.25 -0.55 8.40 8.09 1x9zA1 ALA 562 HA -0.08 0.04 0.33 -0.75 4.34 3.87 1x9zA1 ALA 562 HB3 -0.10 0.02 -0.01 -0.04 1.41 1.28 1x9zA1 ARG 563 H -0.26 0.49 -0.09 -0.55 8.46 8.05 1x9zA1 ARG 563 HA -0.21 0.06 0.48 -0.75 4.34 3.92 1x9zA1 ARG 563 HB2 -0.41 0.02 0.13 -0.04 1.90 1.60 1x9zA1 ARG 563 HB3 -0.26 -0.08 -0.02 -0.04 1.80 1.39 1x9zA1 ARG 563 HG2 -0.25 -0.05 -0.02 -0.04 1.67 1.31 1x9zA1 ARG 563 HG3 -0.24 0.21 0.05 -0.04 1.67 1.65 1x9zA1 ARG 563 HD2 -0.18 -0.01 -0.04 -0.04 3.22 2.95 1x9zA1 ARG 563 HD3 -0.17 -0.04 -0.03 -0.04 3.22 2.94 1x9zA1 ASN 564 H -0.67 0.53 0.00 -0.55 8.53 7.85 1x9zA1 ASN 564 HA -0.34 0.24 1.06 -0.75 4.76 4.97 1x9zA1 ASN 564 HB2 -1.76 0.04 0.04 -0.04 2.88 1.16 1x9zA1 ASN 564 HB3 -0.61 -0.06 -0.04 -0.04 2.79 2.03 1x9zA1 ASN 564 HD21 -0.21 -0.05 -0.07 -0.04 7.03 6.66 1x9zA1 ASN 564 HD22 -0.24 0.00 -0.03 -0.04 7.74 7.42 1x9zA1 LEU 565 H -0.42 0.27 0.01 -0.55 8.37 7.68 1x9zA1 LEU 565 HA -0.13 0.18 0.56 -0.75 4.35 4.20 1x9zA1 LEU 565 HB2 -0.05 0.12 0.13 -0.04 1.64 1.79 1x9zA1 LEU 565 HB3 0.01 -0.08 0.09 -0.04 1.64 1.62 1x9zA1 LEU 565 HG -0.27 0.02 -0.09 -0.04 1.64 1.25 1x9zA1 LEU 565 HD13 0.39 0.02 -0.10 -0.04 0.93 1.21 1x9zA1 LEU 565 HD23 0.14 0.01 -0.20 -0.04 0.89 0.80 1x9zA1 SER 567 HA -0.03 -0.19 0.32 -0.75 4.49 3.84 1x9zA1 SER 567 HB2 -0.03 -0.09 0.14 -0.04 3.95 3.92 1x9zA1 SER 567 HB3 -0.02 -0.00 0.12 -0.04 3.93 3.98 1x9zA1 GLU 568 H -0.02 -0.02 0.06 -0.55 8.60 8.06 1x9zA1 GLU 568 HA 0.03 0.11 0.44 -0.75 4.29 4.11 1x9zA1 GLU 568 HB2 -0.01 -0.06 -0.06 -0.04 2.09 1.92 1x9zA1 GLU 568 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 1x9zA1 GLU 568 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1x9zA1 GLU 568 HG3 -0.01 0.11 -0.01 -0.04 2.34 2.38 1x9zA1 HIS 569 H 0.13 0.18 0.16 -0.55 8.41 8.34 1x9zA1 HIS 569 HA -0.16 0.14 0.92 -0.75 4.63 4.77 1x9zA1 HIS 569 HB2 -0.06 0.10 -0.12 -0.04 3.26 3.14 1x9zA1 HIS 569 HB3 0.10 -0.03 0.07 -0.04 3.20 3.30 1x9zA1 HIS 569 HD2 -0.68 0.05 -0.05 -0.04 6.97 6.23 1x9zA1 HIS 569 HE1 -0.77 0.12 -0.23 -0.04 7.75 6.83 1x9zA1 ALA 570 H -0.35 0.10 0.02 -0.55 8.40 7.63 1x9zA1 ALA 570 HA 0.03 0.10 0.52 -0.75 4.34 4.23 1x9zA1 ALA 570 HB3 -0.08 -0.02 0.14 -0.04 1.41 1.41 1x9zA1 GLN 571 H 0.02 0.04 0.13 -0.55 8.47 8.10 1x9zA1 GLN 571 HA 0.15 0.11 0.48 -0.75 4.36 4.35 1x9zA1 GLN 571 HB2 0.05 -0.03 0.15 -0.04 2.15 2.27 1x9zA1 GLN 571 HB3 0.03 -0.04 0.13 -0.04 2.02 2.09 1x9zA1 GLN 571 HG2 0.05 -0.06 -0.02 -0.04 2.40 2.34 1x9zA1 GLN 571 HG3 0.09 0.15 -0.30 -0.04 2.39 2.29 1x9zA1 GLN 571 HE21 0.08 -0.09 0.06 -0.04 6.97 6.98 1x9zA1 GLN 571 HE22 0.06 -0.01 0.06 -0.04 7.69 7.77 1x9zA1 TRP 572 H 0.36 0.62 0.38 -0.55 7.97 8.78 1x9zA1 TRP 572 HA 0.05 0.09 0.72 -0.75 4.62 4.73 1x9zA1 TRP 572 HB2 -0.06 0.04 0.09 -0.04 3.23 3.26 1x9zA1 TRP 572 HB3 -0.09 -0.05 -0.01 -0.04 3.23 3.04 1x9zA1 TRP 572 HD1 -0.09 0.19 0.23 -0.04 7.22 7.51 1x9zA1 TRP 572 HE1 -0.21 0.02 0.00 -0.04 10.20 9.98 1x9zA1 TRP 572 HE3 -0.14 -0.10 -0.12 -0.04 7.59 7.19 1x9zA1 TRP 572 HZ2 -0.19 0.05 -0.12 -0.04 7.44 7.14 1x9zA1 TRP 572 HZ3 -0.08 0.03 -0.14 -0.04 7.13 6.90 1x9zA1 TRP 572 HH2 -0.07 0.04 -0.06 -0.04 7.19 7.06 1x9zA1 SER 573 H 0.20 0.12 0.10 -0.55 8.46 8.33 1x9zA1 SER 573 HA 0.11 0.27 0.80 -0.75 4.49 4.92 1x9zA1 SER 573 HB2 0.06 0.08 0.13 -0.04 3.95 4.17 1x9zA1 SER 573 HB3 0.06 0.09 -0.04 -0.04 3.93 4.00 1x9zA1 ALA 575 HA 0.05 0.01 0.32 -0.75 4.34 3.97 1x9zA1 ALA 575 HB3 0.04 0.02 0.04 -0.04 1.41 1.46 1x9zA1 GLN 576 H 0.11 0.11 -0.93 -0.55 8.47 7.22 1x9zA1 GLN 576 HA 0.13 0.09 0.40 -0.75 4.36 4.22 1x9zA1 GLN 576 HB2 0.26 -0.04 0.13 -0.04 2.15 2.46 1x9zA1 GLN 576 HB3 0.19 0.06 0.02 -0.04 2.02 2.26 1x9zA1 GLN 576 HG2 0.03 0.06 -0.00 -0.04 2.40 2.45 1x9zA1 GLN 576 HG3 0.06 -0.05 -0.02 -0.04 2.39 2.33 1x9zA1 GLN 576 HE21 -0.11 0.06 -0.00 -0.04 6.97 6.88 1x9zA1 GLN 576 HE22 -0.05 -0.00 -0.01 -0.04 7.69 7.58 1x9zA1 ALA 577 H 0.19 0.57 0.25 -0.55 8.40 8.86 1x9zA1 ALA 577 HA 0.07 0.07 0.39 -0.75 4.34 4.11 1x9zA1 ALA 577 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 1x9zA1 ILE 578 H 0.07 0.13 -0.31 -0.55 8.25 7.59 1x9zA1 ILE 578 HA 0.03 0.02 0.33 -0.75 4.18 3.81 1x9zA1 ILE 578 HB 0.05 0.10 0.12 -0.04 1.89 2.12 1x9zA1 ILE 578 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 1x9zA1 ILE 578 HG13 0.03 -0.07 -0.05 -0.04 1.21 1.08 1x9zA1 ILE 578 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1x9zA1 ILE 578 HD13 0.03 0.02 0.01 -0.04 0.88 0.90 1x9zA1 THR 579 H 0.08 0.59 -0.11 -0.55 8.28 8.29 1x9zA1 THR 579 HA 0.06 0.00 0.39 -0.75 4.39 4.09 1x9zA1 THR 579 HB 0.10 0.08 0.16 -0.04 4.32 4.62 1x9zA1 THR 579 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 1x9zA1 LEU 580 H 0.13 0.64 -0.13 -0.55 8.37 8.46 1x9zA1 LEU 580 HA 0.11 0.02 0.36 -0.75 4.35 4.09 1x9zA1 LEU 580 HB2 0.27 0.03 0.10 -0.04 1.64 1.99 1x9zA1 LEU 580 HB3 0.06 0.04 0.17 -0.04 1.64 1.87 1x9zA1 LEU 580 HG -0.03 -0.02 -0.36 -0.04 1.64 1.19 1x9zA1 LEU 580 HD13 0.13 0.00 -0.10 -0.04 0.93 0.92 1x9zA1 LEU 580 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.64 1x9zA1 LEU 581 H 0.03 0.62 -0.07 -0.55 8.37 8.40 1x9zA1 LEU 581 HA 0.06 0.01 0.35 -0.75 4.35 4.01 1x9zA1 LEU 581 HB2 0.05 0.08 0.08 -0.04 1.64 1.81 1x9zA1 LEU 581 HB3 0.17 -0.08 -0.00 -0.04 1.64 1.68 1x9zA1 LEU 581 HG -0.09 0.20 0.03 -0.04 1.64 1.75 1x9zA1 LEU 581 HD13 -0.10 -0.03 -0.16 -0.04 0.93 0.61 1x9zA1 LEU 581 HD23 -0.32 -0.02 -0.11 -0.04 0.89 0.40 1x9zA1 ALA 582 H 0.07 0.52 -0.24 -0.55 8.40 8.20 1x9zA1 ALA 582 HA 0.06 0.00 0.45 -0.75 4.34 4.10 1x9zA1 ALA 582 HB3 0.05 0.03 0.12 -0.04 1.41 1.56 1x9zA1 ASP 583 H 0.07 0.60 -0.03 -0.55 8.40 8.49 1x9zA1 ASP 583 HA 0.05 -0.00 0.41 -0.75 4.63 4.34 1x9zA1 ASP 583 HB2 0.08 0.11 0.16 -0.04 2.71 3.02 1x9zA1 ASP 583 HB3 0.07 -0.02 0.02 -0.04 2.70 2.73 1x9zA1 VAL 584 H 0.10 0.60 -0.15 -0.55 8.24 8.24 1x9zA1 VAL 584 HA 0.11 0.02 0.39 -0.75 4.13 3.89 1x9zA1 VAL 584 HB 0.19 0.04 0.08 -0.04 2.12 2.39 1x9zA1 VAL 584 HG13 0.20 -0.02 -0.16 -0.04 0.97 0.95 1x9zA1 VAL 584 HG23 0.09 0.03 -0.04 -0.04 0.95 0.99 1x9zA1 GLU 585 H 0.11 0.61 -0.17 -0.55 8.60 8.60 1x9zA1 GLU 585 HA -0.06 -0.03 0.30 -0.75 4.29 3.74 1x9zA1 GLU 585 HB2 0.03 0.10 0.26 -0.04 2.09 2.44 1x9zA1 GLU 585 HB3 -0.03 0.09 0.04 -0.04 1.99 2.04 1x9zA1 GLU 585 HG2 -0.18 0.10 0.11 -0.04 2.34 2.33 1x9zA1 GLU 585 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 1x9zA1 ARG 586 H 0.04 0.46 -0.18 -0.55 8.46 8.22 1x9zA1 ARG 586 HA 0.01 0.03 0.49 -0.75 4.34 4.11 1x9zA1 ARG 586 HB2 0.02 -0.04 0.11 -0.04 1.90 1.96 1x9zA1 ARG 586 HB3 0.04 0.10 0.18 -0.04 1.80 2.08 1x9zA1 ARG 586 HG2 0.02 0.05 -0.18 -0.04 1.67 1.52 1x9zA1 ARG 586 HG3 0.02 -0.06 0.05 -0.04 1.67 1.63 1x9zA1 ARG 586 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1x9zA1 ARG 586 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.16 1x9zA1 LEU 587 H 0.05 0.49 -0.01 -0.55 8.37 8.36 1x9zA1 LEU 587 HA 0.04 0.18 0.92 -0.75 4.35 4.74 1x9zA1 LEU 587 HB2 0.07 0.00 0.08 -0.04 1.64 1.75 1x9zA1 LEU 587 HB3 0.06 0.02 0.09 -0.04 1.64 1.78 1x9zA1 LEU 587 HG 0.05 -0.06 -0.01 -0.04 1.64 1.58 1x9zA1 LEU 587 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 1x9zA1 LEU 587 HD23 0.04 0.08 0.06 -0.04 0.89 1.02 1x9zA1 CYS 588 H 0.04 0.65 -0.14 -0.55 8.50 8.51 1x9zA1 CYS 588 HA 0.05 0.17 0.93 -0.75 4.58 4.98 1x9zA1 CYS 588 HB2 0.07 0.05 0.14 -0.04 2.97 3.19 1x9zA1 CYS 588 HB3 0.07 -0.16 0.14 -0.04 2.97 2.98 1x9zA1 PRO 589 HA -0.09 0.14 0.39 -0.51 4.44 4.37 1x9zA1 PRO 589 HB2 -0.04 -0.05 -0.03 -0.04 2.28 2.11 1x9zA1 PRO 589 HB3 -0.04 0.15 0.12 -0.04 2.02 2.21 1x9zA1 PRO 589 HG2 -0.01 -0.13 0.01 -0.04 2.03 1.86 1x9zA1 PRO 589 HG3 -0.01 0.06 0.02 -0.04 2.03 2.06 1x9zA1 PRO 589 HD2 0.02 0.27 -0.42 -0.04 3.68 3.50 1x9zA1 PRO 589 HD3 0.00 0.34 -0.26 -0.04 3.65 3.69 1x9zA1 GLN 590 H -0.03 0.12 -0.44 -0.55 8.47 7.58 1x9zA1 GLN 590 HA -0.07 0.03 0.37 -0.75 4.36 3.94 1x9zA1 GLN 590 HB2 -0.05 0.00 -0.02 -0.04 2.15 2.04 1x9zA1 GLN 590 HB3 -0.02 0.00 0.04 -0.04 2.02 2.00 1x9zA1 GLN 590 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 1x9zA1 GLN 590 HG3 -0.03 -0.07 -0.03 -0.04 2.39 2.21 1x9zA1 GLN 590 HE21 -0.28 -0.02 -0.05 -0.04 6.97 6.58 1x9zA1 GLN 590 HE22 -0.10 -0.00 -0.01 -0.04 7.69 7.53 1x9zA1 LEU 591 H -0.12 0.42 -0.13 -0.55 8.37 7.99 1x9zA1 LEU 591 HA -0.28 0.08 0.23 -0.75 4.35 3.62 1x9zA1 LEU 591 HB2 -0.08 0.23 0.06 -0.04 1.64 1.80 1x9zA1 LEU 591 HB3 -0.04 -0.05 -0.15 -0.04 1.64 1.35 1x9zA1 LEU 591 HG -0.46 -0.01 0.03 -0.04 1.64 1.16 1x9zA1 LEU 591 HD13 -0.32 -0.01 -0.03 -0.04 0.93 0.54 1x9zA1 LEU 591 HD23 -1.60 -0.01 0.03 -0.04 0.89 -0.73 1x9zA1 VAL 592 H -0.23 0.31 -0.43 -0.55 8.24 7.34 1x9zA1 VAL 592 HA -0.74 -0.03 0.25 -0.75 4.13 2.85 1x9zA1 VAL 592 HB -0.27 0.22 0.06 -0.04 2.12 2.08 1x9zA1 VAL 592 HG13 -0.41 -0.04 -0.40 -0.04 0.97 0.08 1x9zA1 VAL 592 HG23 -0.67 0.02 -0.15 -0.04 0.95 0.10 1x9zA1 LYS 593 H -0.16 0.36 -0.10 -0.55 8.42 7.96 1x9zA1 LYS 593 HA -0.10 -0.04 0.31 -0.75 4.32 3.74 1x9zA1 LYS 593 HB2 -0.08 0.08 0.07 -0.04 1.87 1.90 1x9zA1 LYS 593 HB3 -0.06 -0.10 0.03 -0.04 1.79 1.62 1x9zA1 LYS 593 HG2 -0.08 -0.07 0.02 -0.04 1.46 1.29 1x9zA1 LYS 593 HG3 -0.11 0.20 0.09 -0.04 1.46 1.61 1x9zA1 LYS 593 HD2 -0.06 -0.04 -0.07 -0.04 1.69 1.48 1x9zA1 LYS 593 HD3 -0.05 -0.07 -0.03 -0.04 1.68 1.49 1x9zA1 LYS 593 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1x9zA1 LYS 593 HE3 -0.06 0.12 -0.16 -0.04 2.99 2.84 1x9zA1 THR 594 H -0.11 0.51 -0.42 -0.55 8.28 7.71 1x9zA1 THR 594 HA -0.06 0.15 0.79 -0.75 4.39 4.52 1x9zA1 THR 594 HB -0.07 -0.04 0.12 -0.04 4.32 4.29 1x9zA1 THR 594 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 1x9zA1 PRO 595 HA -0.14 0.07 0.71 -0.51 4.44 4.56 1x9zA1 PRO 595 HB2 0.01 -0.10 0.02 -0.04 2.28 2.17 1x9zA1 PRO 595 HB3 0.16 0.11 0.07 -0.04 2.02 2.32 1x9zA1 PRO 595 HG2 -0.00 -0.08 0.12 -0.04 2.03 2.03 1x9zA1 PRO 595 HG3 0.06 -0.02 0.03 -0.04 2.03 2.06 1x9zA1 PRO 595 HD2 -0.04 0.02 -0.00 -0.04 3.68 3.62 1x9zA1 PRO 595 HD3 -0.05 0.59 -0.14 -0.04 3.65 4.01 1x9zA1 PRO 596 HA -0.02 0.10 0.44 -0.51 4.44 4.45 1x9zA1 PRO 596 HB2 0.06 -0.17 0.10 -0.04 2.28 2.23 1x9zA1 PRO 596 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 1x9zA1 PRO 596 HG2 -0.07 -0.13 0.06 -0.04 2.03 1.85 1x9zA1 PRO 596 HG3 -0.08 0.09 0.07 -0.04 2.03 2.08 1x9zA1 PRO 596 HD2 -0.33 0.10 0.28 -0.04 3.68 3.68 1x9zA1 PRO 596 HD3 -0.30 0.27 0.27 -0.04 3.65 3.85 1x9zA1 GLY 597 H 0.01 0.14 0.19 -0.55 8.43 8.22 1x9zA1 GLY 597 HA2 -0.01 0.28 0.48 -0.51 4.01 4.25 1x9zA1 GLY 597 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 1x9zA1 GLY 598 H 0.03 0.04 -0.28 -0.55 8.43 7.67 1x9zA1 GLY 598 HA2 0.01 0.16 0.62 -0.51 4.01 4.30 1x9zA1 GLY 598 HA3 0.05 0.01 0.25 -0.51 4.01 3.81 1x9zA1 LEU 599 H -0.01 0.23 -0.41 -0.55 8.37 7.63 1x9zA1 LEU 599 HA -0.04 0.09 0.82 -0.75 4.35 4.47 1x9zA1 LEU 599 HB2 -0.09 -0.05 -0.01 -0.04 1.64 1.45 1x9zA1 LEU 599 HB3 -0.10 0.18 0.08 -0.04 1.64 1.75 1x9zA1 LEU 599 HG -0.21 0.03 -0.36 -0.04 1.64 1.05 1x9zA1 LEU 599 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.61 1x9zA1 LEU 599 HD23 -0.23 0.01 -0.06 -0.04 0.89 0.57 1x9zA1 LEU 600 H -0.05 0.47 0.04 -0.55 8.37 8.28 1x9zA1 LEU 600 HA -0.09 0.24 0.94 -0.75 4.35 4.69 1x9zA1 LEU 600 HB2 -0.14 -0.02 -0.25 -0.04 1.64 1.19 1x9zA1 LEU 600 HB3 -0.03 0.07 -0.03 -0.04 1.64 1.61 1x9zA1 LEU 600 HG -0.05 -0.06 -0.21 -0.04 1.64 1.29 1x9zA1 LEU 600 HD13 0.05 0.01 -0.13 -0.04 0.93 0.81 1x9zA1 LEU 600 HD23 0.00 0.00 -0.37 -0.04 0.89 0.48 1x9zA1 GLN 601 H -0.05 0.60 0.32 -0.55 8.47 8.79 1x9zA1 GLN 601 HA -0.02 0.19 1.01 -0.75 4.36 4.79 1x9zA1 GLN 601 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 1x9zA1 GLN 601 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1x9zA1 GLN 601 HG2 -0.02 0.09 -0.30 -0.04 2.40 2.12 1x9zA1 GLN 601 HG3 -0.02 -0.05 -0.02 -0.04 2.39 2.27 1x9zA1 GLN 601 HE21 -0.01 -0.12 0.12 -0.04 6.97 6.92 1x9zA1 GLN 601 HE22 -0.01 0.23 0.17 -0.04 7.69 8.04 1x9zA1 SER 602 H -0.01 0.13 0.18 -0.55 8.46 8.22 1x9zA1 SER 602 HA -0.01 0.15 0.62 -0.75 4.49 4.49 1x9zA1 SER 602 HB2 -0.00 0.06 0.10 -0.04 3.95 4.07 1x9zA1 SER 602 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 1x9zA1 VAL 603 H -0.01 0.82 0.38 -0.55 8.24 8.88 1x9zA1 VAL 603 HA -0.01 0.11 0.84 -0.75 4.13 4.31 1x9zA1 VAL 603 HB -0.02 0.01 -0.03 -0.04 2.12 2.04 1x9zA1 VAL 603 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1x9zA1 VAL 603 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.67 1x9zA1 ASP 604 H 0.01 0.20 0.06 -0.55 8.40 8.12 1x9zA1 ASP 604 HA 0.08 0.04 0.58 -0.75 4.63 4.57 1x9zA1 ASP 604 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 1x9zA1 ASP 604 HB3 0.03 0.02 0.14 -0.04 2.70 2.86 1x9zA1 LEU 605 H 0.05 0.15 0.28 -0.55 8.37 8.31 1x9zA1 LEU 605 HA -0.00 0.19 0.80 -0.75 4.35 4.57 1x9zA1 LEU 605 HB2 -0.11 0.02 0.15 -0.04 1.64 1.66 1x9zA1 LEU 605 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.57 1x9zA1 LEU 605 HG -0.02 0.12 0.08 -0.04 1.64 1.78 1x9zA1 LEU 605 HD13 -0.04 0.02 0.04 -0.04 0.93 0.91 1x9zA1 LEU 605 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1x9zA1 HIS 606 H 0.12 0.07 0.07 -0.55 8.41 8.12 1x9zA1 HIS 606 HA -0.01 0.02 0.33 -0.75 4.63 4.22 1x9zA1 HIS 606 HB2 -0.01 0.04 0.06 -0.04 3.26 3.32 1x9zA1 HIS 606 HB3 -0.00 0.03 0.01 -0.04 3.20 3.19 1x9zA1 HIS 606 HD2 -0.00 0.02 0.03 -0.04 6.97 6.97 1x9zA1 HIS 606 HE1 -0.01 0.05 0.06 -0.04 7.75 7.81 1x9zA1 PRO 607 HA 0.04 0.06 0.45 -0.51 4.44 4.47 1x9zA1 PRO 607 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 1x9zA1 PRO 607 HB3 0.02 0.04 0.04 -0.04 2.02 2.09 1x9zA1 PRO 607 HG2 0.03 0.09 -0.00 -0.04 2.03 2.10 1x9zA1 PRO 607 HG3 0.04 0.03 -0.00 -0.04 2.03 2.05 1x9zA1 PRO 607 HD2 0.06 0.24 -0.50 -0.04 3.68 3.44 1x9zA1 PRO 607 HD3 0.13 0.00 -0.10 -0.04 3.65 3.64 1x9zA1 ALA 608 H 0.01 0.28 -0.04 -0.55 8.40 8.10 1x9zA1 ALA 608 HA 0.00 0.05 0.42 -0.75 4.34 4.06 1x9zA1 ALA 608 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1x9zA1 ILE 609 H -0.02 0.49 -0.12 -0.55 8.25 8.05 1x9zA1 ILE 609 HA -0.03 0.05 0.36 -0.75 4.18 3.81 1x9zA1 ILE 609 HB -0.06 0.03 0.05 -0.04 1.89 1.87 1x9zA1 ILE 609 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.40 1x9zA1 ILE 609 HG13 -0.07 0.03 -0.05 -0.04 1.21 1.09 1x9zA1 ILE 609 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.71 1x9zA1 ILE 609 HD13 -0.17 -0.02 -0.09 -0.04 0.88 0.57 1x9zA1 LYS 610 H 0.01 0.67 -0.09 -0.55 8.42 8.46 1x9zA1 LYS 610 HA 0.01 -0.02 0.44 -0.75 4.32 4.00 1x9zA1 LYS 610 HB2 0.03 -0.00 0.14 -0.04 1.87 2.00 1x9zA1 LYS 610 HB3 0.02 0.12 0.19 -0.04 1.79 2.09 1x9zA1 LYS 610 HG2 0.01 0.02 -0.15 -0.04 1.46 1.30 1x9zA1 LYS 610 HG3 0.01 -0.07 0.04 -0.04 1.46 1.41 1x9zA1 LYS 610 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1x9zA1 LYS 610 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1x9zA1 LYS 610 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1x9zA1 LYS 610 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1x9zA1 ALA 611 H 0.01 0.67 -0.08 -0.55 8.40 8.45 1x9zA1 ALA 611 HA 0.00 -0.05 0.35 -0.75 4.34 3.89 1x9zA1 ALA 611 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 1x9zA1 LEU 612 H -0.00 0.38 -0.47 -0.55 8.37 7.72 1x9zA1 LEU 612 HA -0.00 0.02 0.51 -0.75 4.35 4.12 1x9zA1 LEU 612 HB2 -0.01 0.15 0.18 -0.04 1.64 1.92 1x9zA1 LEU 612 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.52 1x9zA1 LEU 612 HG -0.01 0.20 -0.02 -0.04 1.64 1.77 1x9zA1 LEU 612 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1x9zA1 LEU 612 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 1x9zA1 LYS 613 H -0.00 0.37 -0.04 -0.55 8.42 8.20 1x9zA1 LYS 613 HA -0.00 0.03 0.53 -0.75 4.32 4.12 1x9zA1 LYS 613 HB2 0.00 -0.01 0.24 -0.04 1.87 2.06 1x9zA1 LYS 613 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 1x9zA1 LYS 613 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1x9zA1 LYS 613 HG3 -0.01 0.21 0.10 -0.04 1.46 1.72 1x9zA1 LYS 613 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1x9zA1 LYS 613 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1x9zA1 LYS 613 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1x9zA1 LYS 613 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1x9zA1 ASP 614 H 0.00 0.58 0.08 -0.55 8.40 8.51 1x9zA1 ASP 614 HA 0.00 -0.02 0.14 -0.75 4.63 4.01 1x9zA1 ASP 614 HB2 0.00 0.14 -0.00 -0.04 2.71 2.81 1x9zA1 ASP 614 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65