============================================================================= 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 9 1.000 -1.702 5.137 1.834 -99.200 -91.000 HIS 19 0.900 1.385 -8.790 -0.980 -99.200 -91.000 PHE 38 1.000 12.420 7.725 5.437 -99.200 -91.000 HIS 43 0.900 7.296 -0.301 7.598 -99.200 -91.000 TYR 49 0.840 15.776 -4.856 3.780 -99.200 -91.000 TYR 51 0.840 14.974 1.654 -5.716 -99.200 -91.000 PHE 53 1.000 17.984 -9.291 -1.765 -99.200 -91.000 TYR 54 0.840 13.908 -5.699 -8.720 -99.200 -91.000 HIS 58 0.900 20.227 -11.435 -5.114 -99.200 -91.000 TYR 97 0.840 -0.206 -4.180 -1.876 -99.200 -91.000 HIS 100 0.900 -5.394 2.695 -0.820 -99.200 -91.000 TRP 107 1.040 -6.818 10.415 -8.702 -99.200 -91.000 TRP6 107 1.020 -8.337 11.703 -7.445 -99.200 -91.000 PHE 126 1.000 -27.313 -8.295 -3.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8sA4 MET 452 HA 0.00 -0.14 0.23 -0.75 4.52 3.86 1z8sA4 MET 452 HB2 0.00 0.03 0.03 -0.04 2.15 2.18 1z8sA4 MET 452 HB3 0.00 -0.05 -0.06 -0.04 2.03 1.88 1z8sA4 MET 452 HG2 0.00 0.01 0.01 -0.04 2.63 2.61 1z8sA4 MET 452 HG3 0.00 -0.02 0.04 -0.04 2.56 2.55 1z8sA4 MET 452 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 1z8sA4 ALA 453 H 0.00 -0.00 0.13 -0.55 8.40 7.98 1z8sA4 ALA 453 HA 0.00 0.27 0.84 -0.75 4.34 4.70 1z8sA4 ALA 453 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1z8sA4 LYS 454 H 0.00 -0.03 0.10 -0.55 8.42 7.95 1z8sA4 LYS 454 HA 0.00 0.03 0.28 -0.75 4.32 3.88 1z8sA4 LYS 454 HB2 0.00 0.24 -0.17 -0.04 1.87 1.90 1z8sA4 LYS 454 HB3 0.00 0.00 0.15 -0.04 1.79 1.90 1z8sA4 LYS 454 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 1z8sA4 LYS 454 HG3 0.00 -0.08 -0.28 -0.04 1.46 1.06 1z8sA4 LYS 454 HD2 0.00 0.01 -0.06 -0.04 1.69 1.61 1z8sA4 LYS 454 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1z8sA4 LYS 454 HE2 0.00 0.08 -0.20 -0.04 2.99 2.82 1z8sA4 LYS 454 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.86 1z8sA4 LYS 455 H 0.00 -0.06 -0.20 -0.55 8.42 7.61 1z8sA4 LYS 455 HA 0.00 0.07 0.32 -0.75 4.32 3.96 1z8sA4 LYS 455 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1z8sA4 LYS 455 HB3 0.00 -0.03 -0.04 -0.04 1.79 1.69 1z8sA4 LYS 455 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1z8sA4 LYS 455 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1z8sA4 LYS 455 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1z8sA4 LYS 455 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1z8sA4 LYS 455 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1z8sA4 LYS 455 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1z8sA4 LEU 456 H 0.00 0.15 0.09 -0.55 8.37 8.06 1z8sA4 LEU 456 HA -0.00 0.09 0.65 -0.75 4.35 4.33 1z8sA4 LEU 456 HB2 -0.00 0.15 -0.11 -0.04 1.64 1.64 1z8sA4 LEU 456 HB3 -0.00 -0.02 0.21 -0.04 1.64 1.79 1z8sA4 LEU 456 HG -0.01 -0.01 0.08 -0.04 1.64 1.66 1z8sA4 LEU 456 HD13 -0.00 0.04 -0.14 -0.04 0.93 0.78 1z8sA4 LEU 456 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1z8sA4 LEU 457 H -0.00 0.12 -0.01 -0.55 8.37 7.94 1z8sA4 LEU 457 HA 0.00 0.15 0.65 -0.75 4.35 4.40 1z8sA4 LEU 457 HB2 0.01 -0.09 -0.01 -0.04 1.64 1.51 1z8sA4 LEU 457 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.55 1z8sA4 LEU 457 HG 0.00 0.25 -0.12 -0.04 1.64 1.74 1z8sA4 LEU 457 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1z8sA4 LEU 457 HD23 0.00 -0.01 0.10 -0.04 0.89 0.94 1z8sA4 PRO 458 HA 0.01 -0.01 0.36 -0.51 4.44 4.29 1z8sA4 PRO 458 HB2 0.01 -0.00 -0.13 -0.04 2.28 2.12 1z8sA4 PRO 458 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 1z8sA4 PRO 458 HG2 0.00 0.07 -0.01 -0.04 2.03 2.06 1z8sA4 PRO 458 HG3 0.01 0.08 0.02 -0.04 2.03 2.09 1z8sA4 PRO 458 HD2 0.00 -0.03 0.18 -0.04 3.68 3.79 1z8sA4 PRO 458 HD3 0.01 0.16 0.12 -0.04 3.65 3.90 1z8sA4 ALA 459 H 0.02 -0.08 0.16 -0.55 8.40 7.95 1z8sA4 ALA 459 HA -0.04 0.36 0.93 -0.75 4.34 4.84 1z8sA4 ALA 459 HB3 0.01 0.02 0.14 -0.04 1.41 1.55 1z8sA4 PHE 460 H 0.11 0.12 0.20 -0.55 8.34 8.22 1z8sA4 PHE 460 HA -0.02 0.30 0.95 -0.75 4.62 5.09 1z8sA4 PHE 460 HB2 -0.02 0.05 0.02 -0.04 3.15 3.17 1z8sA4 PHE 460 HB3 -0.04 -0.02 0.03 -0.04 3.06 2.98 1z8sA4 PHE 460 HD2 -0.00 -0.14 0.08 -0.04 7.28 7.18 1z8sA4 PHE 460 HE2 0.08 0.06 0.01 -0.04 7.38 7.48 1z8sA4 PHE 460 HZ 0.26 0.07 0.05 -0.04 7.32 7.67 1z8sA4 GLN 461 H 0.06 0.04 0.07 -0.55 8.47 8.09 1z8sA4 GLN 461 HA -0.13 0.08 0.38 -0.75 4.36 3.94 1z8sA4 GLN 461 HB2 -0.00 0.01 0.14 -0.04 2.15 2.26 1z8sA4 GLN 461 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 1z8sA4 GLN 461 HG2 -0.06 -0.06 0.14 -0.04 2.40 2.37 1z8sA4 GLN 461 HG3 0.10 0.00 0.04 -0.04 2.39 2.50 1z8sA4 GLN 461 HE21 0.03 -0.03 -0.38 -0.04 6.97 6.55 1z8sA4 GLN 461 HE22 0.05 0.09 -0.09 -0.04 7.69 7.70 1z8sA4 ASN 462 H 0.07 0.08 -0.70 -0.55 8.53 7.44 1z8sA4 ASN 462 HA 0.02 0.11 0.40 -0.75 4.76 4.54 1z8sA4 ASN 462 HB2 0.03 0.02 -0.04 -0.04 2.88 2.86 1z8sA4 ASN 462 HB3 0.06 0.04 -0.00 -0.04 2.79 2.84 1z8sA4 ASN 462 HD21 0.02 0.01 -0.15 -0.04 7.03 6.87 1z8sA4 ASN 462 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 1z8sA4 ALA 463 H 0.13 0.23 -0.08 -0.55 8.40 8.13 1z8sA4 ALA 463 HA 0.05 0.08 0.43 -0.75 4.34 4.15 1z8sA4 ALA 463 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1z8sA4 GLU 464 H -0.11 0.31 -0.26 -0.55 8.60 7.98 1z8sA4 GLU 464 HA -0.26 0.10 0.41 -0.75 4.29 3.79 1z8sA4 GLU 464 HB2 -0.23 0.08 0.05 -0.04 2.09 1.95 1z8sA4 GLU 464 HB3 -0.38 -0.00 -0.02 -0.04 1.99 1.54 1z8sA4 GLU 464 HG2 -0.24 0.05 0.00 -0.04 2.34 2.11 1z8sA4 GLU 464 HG3 -0.27 -0.00 -0.05 -0.04 2.34 1.98 1z8sA4 ARG 465 H -0.11 0.65 -0.12 -0.55 8.46 8.33 1z8sA4 ARG 465 HA 0.02 -0.03 0.33 -0.75 4.34 3.91 1z8sA4 ARG 465 HB2 0.00 0.18 0.25 -0.04 1.90 2.29 1z8sA4 ARG 465 HB3 0.03 0.01 -0.05 -0.04 1.80 1.75 1z8sA4 ARG 465 HG2 0.21 -0.10 0.04 -0.04 1.67 1.77 1z8sA4 ARG 465 HG3 0.07 -0.00 0.03 -0.04 1.67 1.73 1z8sA4 ARG 465 HD2 0.04 0.04 -0.04 -0.04 3.22 3.23 1z8sA4 ARG 465 HD3 0.07 0.01 -0.04 -0.04 3.22 3.21 1z8sA4 LEU 466 H -0.02 0.48 -0.18 -0.55 8.37 8.10 1z8sA4 LEU 466 HA 0.05 0.03 0.38 -0.75 4.35 4.06 1z8sA4 LEU 466 HB2 0.39 0.00 -0.09 -0.04 1.64 1.91 1z8sA4 LEU 466 HB3 0.24 -0.02 -0.02 -0.04 1.64 1.80 1z8sA4 LEU 466 HG 0.07 0.28 0.19 -0.04 1.64 2.14 1z8sA4 LEU 466 HD13 0.20 -0.03 -0.06 -0.04 0.93 1.00 1z8sA4 LEU 466 HD23 0.05 -0.03 0.02 -0.04 0.89 0.89 1z8sA4 LEU 467 H -0.39 0.46 -0.28 -0.55 8.37 7.61 1z8sA4 LEU 467 HA -0.34 -0.06 0.34 -0.75 4.35 3.53 1z8sA4 LEU 467 HB2 -0.70 0.34 0.21 -0.04 1.64 1.45 1z8sA4 LEU 467 HB3 -0.27 0.02 0.04 -0.04 1.64 1.38 1z8sA4 LEU 467 HG -0.65 -0.06 0.03 -0.04 1.64 0.91 1z8sA4 LEU 467 HD13 -0.29 -0.00 -0.11 -0.04 0.93 0.48 1z8sA4 LEU 467 HD23 -0.07 -0.03 -0.09 -0.04 0.89 0.66 1z8sA4 LEU 468 H -0.10 0.62 -0.22 -0.55 8.37 8.13 1z8sA4 LEU 468 HA -0.01 -0.05 0.25 -0.75 4.35 3.79 1z8sA4 LEU 468 HB2 0.01 0.25 0.09 -0.04 1.64 1.95 1z8sA4 LEU 468 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 1z8sA4 LEU 468 HG -0.06 0.42 0.04 -0.04 1.64 1.99 1z8sA4 LEU 468 HD13 0.15 -0.04 -0.05 -0.04 0.93 0.94 1z8sA4 LEU 468 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1z8sA4 ALA 469 H -0.00 0.34 -0.42 -0.55 8.40 7.77 1z8sA4 ALA 469 HA -0.05 0.11 0.23 -0.75 4.34 3.88 1z8sA4 ALA 469 HB3 -0.18 -0.05 0.16 -0.04 1.41 1.30 1z8sA4 HIS 470 H 0.13 0.46 -0.14 -0.55 8.41 8.32 1z8sA4 HIS 470 HA 0.03 0.02 0.61 -0.75 4.63 4.54 1z8sA4 HIS 470 HB2 0.09 0.07 0.16 -0.04 3.26 3.54 1z8sA4 HIS 470 HB3 0.08 -0.14 0.05 -0.04 3.20 3.15 1z8sA4 HIS 470 HD2 0.07 -0.37 0.17 -0.04 6.97 6.80 1z8sA4 HIS 470 HE1 0.30 -0.06 -0.24 -0.04 7.75 7.71 1z8sA4 MET 471 H 0.13 0.72 0.08 -0.55 8.47 8.85 1z8sA4 MET 471 HA 0.08 -0.07 0.22 -0.75 4.52 4.00 1z8sA4 MET 471 HB2 0.05 0.02 -0.11 -0.04 2.15 2.07 1z8sA4 MET 471 HB3 0.05 -0.02 -0.21 -0.04 2.03 1.81 1z8sA4 MET 471 HG2 -0.00 -0.01 -0.35 -0.04 2.63 2.22 1z8sA4 MET 471 HG3 0.02 0.07 -0.04 -0.04 2.56 2.57 1z8sA4 MET 471 HE3 0.04 0.03 -0.29 -0.04 2.10 1.83 1z8sA4 MET 472 H 0.02 0.55 -0.42 -0.55 8.47 8.07 1z8sA4 MET 472 HA -0.05 -0.03 0.31 -0.75 4.52 3.99 1z8sA4 MET 472 HB2 -0.03 -0.14 0.06 -0.04 2.15 1.99 1z8sA4 MET 472 HB3 0.01 0.01 0.06 -0.04 2.03 2.06 1z8sA4 MET 472 HG2 -0.02 0.20 0.05 -0.04 2.63 2.82 1z8sA4 MET 472 HG3 -0.04 -0.03 -0.32 -0.04 2.56 2.13 1z8sA4 MET 472 HE3 0.01 -0.02 -0.29 -0.04 2.10 1.76 1z8sA4 ARG 473 H 0.00 0.27 -0.78 -0.55 8.46 7.40 1z8sA4 ARG 473 HA -0.04 0.19 1.01 -0.75 4.34 4.74 1z8sA4 ARG 473 HB2 -0.01 0.19 0.20 -0.04 1.90 2.23 1z8sA4 ARG 473 HB3 -0.00 -0.14 0.13 -0.04 1.80 1.75 1z8sA4 ARG 473 HG2 -0.03 -0.05 0.11 -0.04 1.67 1.66 1z8sA4 ARG 473 HG3 -0.03 0.10 0.03 -0.04 1.67 1.73 1z8sA4 ARG 473 HD2 -0.03 0.07 0.05 -0.04 3.22 3.27 1z8sA4 ARG 473 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.18 1z8sA4 SER 474 H 0.03 0.33 0.21 -0.55 8.46 8.49 1z8sA4 SER 474 HA 0.01 0.12 0.66 -0.75 4.49 4.53 1z8sA4 SER 474 HB2 0.05 0.08 0.15 -0.04 3.95 4.19 1z8sA4 SER 474 HB3 0.05 -0.32 0.04 -0.04 3.93 3.65 1z8sA4 ARG 475 H 0.00 0.27 0.24 -0.55 8.46 8.41 1z8sA4 ARG 475 HA 0.02 0.11 0.45 -0.75 4.34 4.16 1z8sA4 ARG 475 HB2 -0.15 0.06 0.15 -0.04 1.90 1.92 1z8sA4 ARG 475 HB3 -0.04 -0.01 0.24 -0.04 1.80 1.95 1z8sA4 ARG 475 HG2 0.00 -0.10 0.08 -0.04 1.67 1.61 1z8sA4 ARG 475 HG3 -0.01 0.06 -0.19 -0.04 1.67 1.48 1z8sA4 ARG 475 HD2 -0.02 0.02 0.05 -0.04 3.22 3.23 1z8sA4 ARG 475 HD3 -0.01 0.05 0.01 -0.04 3.22 3.22 1z8sA4 ASP 476 H 0.04 0.06 -0.30 -0.55 8.40 7.65 1z8sA4 ASP 476 HA 0.07 0.17 0.47 -0.75 4.63 4.59 1z8sA4 ASP 476 HB2 0.04 -0.05 0.09 -0.04 2.71 2.75 1z8sA4 ASP 476 HB3 0.04 0.07 -0.03 -0.04 2.70 2.74 1z8sA4 VAL 477 H 0.07 0.11 -0.16 -0.55 8.24 7.71 1z8sA4 VAL 477 HA 0.06 0.09 0.39 -0.75 4.13 3.92 1z8sA4 VAL 477 HB 0.09 -0.01 -0.02 -0.04 2.12 2.14 1z8sA4 VAL 477 HG13 0.10 0.03 -0.15 -0.04 0.97 0.90 1z8sA4 VAL 477 HG23 0.11 -0.02 -0.13 -0.04 0.95 0.88 1z8sA4 ALA 478 H 0.10 0.47 -0.28 -0.55 8.40 8.14 1z8sA4 ALA 478 HA 0.09 -0.03 0.36 -0.75 4.34 4.01 1z8sA4 ALA 478 HB3 0.26 0.11 0.08 -0.04 1.41 1.82 1z8sA4 LEU 479 H 0.18 0.30 -0.64 -0.55 8.37 7.67 1z8sA4 LEU 479 HA -0.19 0.06 0.47 -0.75 4.35 3.94 1z8sA4 LEU 479 HB2 0.08 -0.02 0.08 -0.04 1.64 1.74 1z8sA4 LEU 479 HB3 0.22 0.11 0.19 -0.04 1.64 2.13 1z8sA4 LEU 479 HG 0.05 0.04 0.00 -0.04 1.64 1.69 1z8sA4 LEU 479 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 1z8sA4 LEU 479 HD23 0.07 -0.06 0.08 -0.04 0.89 0.93 1z8sA4 VAL 480 H 0.04 0.28 -0.21 -0.55 8.24 7.81 1z8sA4 VAL 480 HA 0.00 0.03 0.39 -0.75 4.13 3.80 1z8sA4 VAL 480 HB 0.05 0.13 0.16 -0.04 2.12 2.41 1z8sA4 VAL 480 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.88 1z8sA4 VAL 480 HG23 0.03 0.04 0.05 -0.04 0.95 1.03 1z8sA4 VAL 481 H -0.00 0.44 -0.24 -0.55 8.24 7.88 1z8sA4 VAL 481 HA -0.03 -0.03 0.48 -0.75 4.13 3.80 1z8sA4 VAL 481 HB -0.03 -0.09 0.02 -0.04 2.12 1.98 1z8sA4 VAL 481 HG13 -0.00 0.01 0.10 -0.04 0.97 1.04 1z8sA4 VAL 481 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.73 1z8sA4 GLN 482 H -0.12 0.40 -0.09 -0.55 8.47 8.11 1z8sA4 GLN 482 HA -0.09 0.04 0.36 -0.75 4.36 3.92 1z8sA4 GLN 482 HB2 -0.46 0.04 0.10 -0.04 2.15 1.79 1z8sA4 GLN 482 HB3 -0.50 0.01 0.01 -0.04 2.02 1.50 1z8sA4 GLN 482 HG2 -1.04 0.04 0.04 -0.04 2.40 1.40 1z8sA4 GLN 482 HG3 -1.14 -0.06 -0.01 -0.04 2.39 1.14 1z8sA4 GLN 482 HE21 -0.85 -0.04 -0.12 -0.04 6.97 5.93 1z8sA4 GLN 482 HE22 -0.55 -0.00 -0.04 -0.04 7.69 7.06 1z8sA4 GLU 483 H -0.12 0.66 -0.11 -0.55 8.60 8.48 1z8sA4 GLU 483 HA -0.08 0.07 0.55 -0.75 4.29 4.08 1z8sA4 GLU 483 HB2 -0.05 0.18 0.10 -0.04 2.09 2.28 1z8sA4 GLU 483 HB3 -0.03 -0.06 -0.08 -0.04 1.99 1.78 1z8sA4 GLU 483 HG2 -0.04 -0.08 -0.02 -0.04 2.34 2.16 1z8sA4 GLU 483 HG3 -0.07 0.01 0.01 -0.04 2.34 2.26 1z8sA4 ARG 484 H -0.03 0.33 -0.03 -0.55 8.46 8.17 1z8sA4 ARG 484 HA -0.00 0.12 0.77 -0.75 4.34 4.48 1z8sA4 ARG 484 HB2 0.00 0.14 0.20 -0.04 1.90 2.20 1z8sA4 ARG 484 HB3 0.01 -0.08 -0.05 -0.04 1.80 1.64 1z8sA4 ARG 484 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 1z8sA4 ARG 484 HG3 -0.00 -0.04 -0.04 -0.04 1.67 1.54 1z8sA4 ARG 484 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 1z8sA4 ARG 484 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1z8sA4 ILE 485 H -0.02 0.16 0.17 -0.55 8.25 8.02 1z8sA4 ILE 485 HA -0.04 -0.07 0.30 -0.75 4.18 3.62 1z8sA4 ILE 485 HB -0.04 -0.07 0.29 -0.04 1.89 2.02 1z8sA4 ILE 485 HG12 -0.10 -0.13 0.08 -0.04 1.49 1.29 1z8sA4 ILE 485 HG13 -0.09 0.04 0.09 -0.04 1.21 1.20 1z8sA4 ILE 485 HG23 -0.01 -0.05 -0.19 -0.04 0.93 0.64 1z8sA4 ILE 485 HD13 -0.13 -0.03 -0.01 -0.04 0.88 0.67 1z8sA4 GLY 486 H -0.05 -0.15 0.11 -0.55 8.43 7.79 1z8sA4 GLY 486 HA2 -0.01 -0.06 0.22 -0.51 4.01 3.65 1z8sA4 GLY 486 HA3 -0.00 0.27 0.73 -0.51 4.01 4.51 1z8sA4 GLY 487 H -0.07 -0.13 0.11 -0.55 8.43 7.79 1z8sA4 GLY 487 HA2 -0.03 0.28 0.60 -0.51 4.01 4.34 1z8sA4 GLY 487 HA3 -0.07 -0.09 0.45 -0.51 4.01 3.79 1z8sA4 ARG 488 H -0.03 0.02 0.11 -0.55 8.46 8.00 1z8sA4 ARG 488 HA 0.04 0.30 0.87 -0.75 4.34 4.79 1z8sA4 ARG 488 HB2 0.03 -0.01 0.01 -0.04 1.90 1.89 1z8sA4 ARG 488 HB3 0.05 0.05 0.11 -0.04 1.80 1.97 1z8sA4 ARG 488 HG2 0.04 -0.00 0.08 -0.04 1.67 1.75 1z8sA4 ARG 488 HG3 0.05 0.02 0.14 -0.04 1.67 1.83 1z8sA4 ARG 488 HD2 0.01 0.16 -0.06 -0.04 3.22 3.30 1z8sA4 ARG 488 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 1z8sA4 PHE 489 H 0.15 0.19 0.15 -0.55 8.34 8.27 1z8sA4 PHE 489 HA -0.03 0.13 0.83 -0.75 4.62 4.80 1z8sA4 PHE 489 HB2 -0.02 0.07 -0.02 -0.04 3.15 3.14 1z8sA4 PHE 489 HB3 -0.01 0.04 0.01 -0.04 3.06 3.05 1z8sA4 PHE 489 HD2 -0.02 0.10 -0.23 -0.04 7.28 7.09 1z8sA4 PHE 489 HE2 -0.02 -0.00 -0.20 -0.04 7.38 7.11 1z8sA4 PHE 489 HZ -0.02 -0.03 -0.21 -0.04 7.32 7.01 1z8sA4 ASN 490 H -0.84 0.10 0.07 -0.55 8.53 7.31 1z8sA4 ASN 490 HA -0.01 0.27 0.96 -0.75 4.76 5.23 1z8sA4 ASN 490 HB2 -0.23 0.01 0.09 -0.04 2.88 2.70 1z8sA4 ASN 490 HB3 -0.07 -0.06 0.10 -0.04 2.79 2.72 1z8sA4 ASN 490 HD21 -0.19 -0.04 -0.01 -0.04 7.03 6.76 1z8sA4 ASN 490 HD22 -0.06 -0.12 -0.04 -0.04 7.74 7.48 1z8sA4 ILE 491 H -0.28 0.08 0.21 -0.55 8.25 7.71 1z8sA4 ILE 491 HA 0.08 0.34 0.86 -0.75 4.18 4.70 1z8sA4 ILE 491 HB 0.03 0.15 -0.09 -0.04 1.89 1.94 1z8sA4 ILE 491 HG12 -0.01 -0.24 0.14 -0.04 1.49 1.34 1z8sA4 ILE 491 HG13 0.05 0.11 0.22 -0.04 1.21 1.54 1z8sA4 ILE 491 HG23 -0.01 -0.04 -0.01 -0.04 0.93 0.83 1z8sA4 ILE 491 HD13 -0.00 0.05 0.05 -0.04 0.88 0.94 1z8sA4 GLU 492 H 0.08 0.23 0.16 -0.55 8.60 8.53 1z8sA4 GLU 492 HA 0.19 0.17 0.39 -0.75 4.29 4.28 1z8sA4 GLU 492 HB2 0.05 -0.07 0.19 -0.04 2.09 2.21 1z8sA4 GLU 492 HB3 0.05 0.10 -0.01 -0.04 1.99 2.09 1z8sA4 GLU 492 HG2 0.20 -0.01 0.04 -0.04 2.34 2.53 1z8sA4 GLU 492 HG3 0.08 0.04 0.06 -0.04 2.34 2.48 1z8sA4 GLU 493 H -0.04 0.05 -0.03 -0.55 8.60 8.03 1z8sA4 GLU 493 HA -0.08 0.26 0.51 -0.75 4.29 4.23 1z8sA4 GLU 493 HB2 -0.11 0.04 0.08 -0.04 2.09 2.06 1z8sA4 GLU 493 HB3 -0.05 0.03 0.20 -0.04 1.99 2.13 1z8sA4 GLU 493 HG2 -0.15 -0.19 0.13 -0.04 2.34 2.08 1z8sA4 GLU 493 HG3 -0.20 0.02 0.05 -0.04 2.34 2.18 1z8sA4 HIS 494 H -0.13 0.03 -0.11 -0.55 8.41 7.65 1z8sA4 HIS 494 HA -0.14 0.10 0.34 -0.75 4.63 4.19 1z8sA4 HIS 494 HB2 -0.18 -0.11 0.16 -0.04 3.26 3.08 1z8sA4 HIS 494 HB3 -0.19 0.10 -0.00 -0.04 3.20 3.06 1z8sA4 HIS 494 HD2 -0.08 -0.01 0.01 -0.04 6.97 6.85 1z8sA4 HIS 494 HE1 -0.05 0.08 -0.04 -0.04 7.75 7.69 1z8sA4 ARG 495 H -0.20 0.36 -0.15 -0.55 8.46 7.92 1z8sA4 ARG 495 HA -0.18 0.03 0.37 -0.75 4.34 3.81 1z8sA4 ARG 495 HB2 -0.65 -0.08 0.13 -0.04 1.90 1.26 1z8sA4 ARG 495 HB3 -0.13 0.14 0.02 -0.04 1.80 1.79 1z8sA4 ARG 495 HG2 -0.10 -0.02 0.05 -0.04 1.67 1.56 1z8sA4 ARG 495 HG3 -0.07 -0.00 -0.01 -0.04 1.67 1.55 1z8sA4 ARG 495 HD2 0.29 0.01 -0.08 -0.04 3.22 3.40 1z8sA4 ARG 495 HD3 0.02 0.04 -0.24 -0.04 3.22 2.99 1z8sA4 ALA 496 H -0.17 0.14 -0.64 -0.55 8.40 7.18 1z8sA4 ALA 496 HA -0.20 0.03 0.36 -0.75 4.34 3.78 1z8sA4 ALA 496 HB3 -0.26 0.05 0.17 -0.04 1.41 1.33 1z8sA4 LEU 497 H -0.33 0.50 -0.28 -0.55 8.37 7.71 1z8sA4 LEU 497 HA -0.74 0.12 0.53 -0.75 4.35 3.50 1z8sA4 LEU 497 HB2 -0.13 -0.02 0.14 -0.04 1.64 1.59 1z8sA4 LEU 497 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.60 1z8sA4 LEU 497 HG 0.29 0.04 -0.03 -0.04 1.64 1.90 1z8sA4 LEU 497 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 1z8sA4 LEU 497 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 1z8sA4 ALA 498 H -0.11 0.36 0.03 -0.55 8.40 8.13 1z8sA4 ALA 498 HA 0.02 0.01 0.30 -0.75 4.34 3.90 1z8sA4 ALA 498 HB3 -0.03 0.01 0.03 -0.04 1.41 1.37 1z8sA4 ALA 499 H -0.09 0.52 -0.50 -0.55 8.40 7.79 1z8sA4 ALA 499 HA 0.09 0.03 0.43 -0.75 4.34 4.13 1z8sA4 ALA 499 HB3 -0.03 0.07 0.00 -0.04 1.41 1.42 1z8sA4 TYR 500 H -0.04 0.26 -0.36 -0.55 8.29 7.61 1z8sA4 TYR 500 HA 0.18 0.00 0.37 -0.75 4.56 4.35 1z8sA4 TYR 500 HB2 0.00 0.18 0.26 -0.04 3.06 3.45 1z8sA4 TYR 500 HB3 -0.05 -0.07 -0.05 -0.04 2.98 2.77 1z8sA4 TYR 500 HD2 0.04 -0.08 -0.02 -0.04 7.15 7.05 1z8sA4 TYR 500 HE2 0.02 -0.04 -0.13 -0.04 6.85 6.66 1z8sA4 ILE 501 H 0.21 0.44 -0.18 -0.55 8.25 8.18 1z8sA4 ILE 501 HA 0.28 -0.02 0.30 -0.75 4.18 3.99 1z8sA4 ILE 501 HB 0.31 -0.03 -0.07 -0.04 1.89 2.05 1z8sA4 ILE 501 HG12 0.08 -0.11 0.02 -0.04 1.49 1.44 1z8sA4 ILE 501 HG13 0.17 0.11 0.01 -0.04 1.21 1.46 1z8sA4 ILE 501 HG23 0.10 -0.03 -0.05 -0.04 0.93 0.91 1z8sA4 ILE 501 HD13 -0.08 0.02 -0.02 -0.04 0.88 0.77 1z8sA4 TYR 502 H 0.31 0.31 -0.36 -0.55 8.29 7.99 1z8sA4 TYR 502 HA 0.03 -0.00 0.31 -0.75 4.56 4.14 1z8sA4 TYR 502 HB2 0.06 0.08 0.23 -0.04 3.06 3.39 1z8sA4 TYR 502 HB3 0.07 -0.02 -0.01 -0.04 2.98 2.99 1z8sA4 TYR 502 HD2 0.00 0.08 -0.02 -0.04 7.15 7.18 1z8sA4 TYR 502 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.78 1z8sA4 ALA 503 H 0.34 0.56 -0.20 -0.55 8.40 8.56 1z8sA4 ALA 503 HA 0.18 0.04 0.51 -0.75 4.34 4.32 1z8sA4 ALA 503 HB3 0.19 0.03 0.06 -0.04 1.41 1.65 1z8sA4 PHE 504 H 0.51 0.66 -0.01 -0.55 8.34 8.95 1z8sA4 PHE 504 HA 0.29 0.02 0.31 -0.75 4.62 4.49 1z8sA4 PHE 504 HB2 0.21 0.09 0.10 -0.04 3.15 3.51 1z8sA4 PHE 504 HB3 0.16 -0.11 -0.20 -0.04 3.06 2.88 1z8sA4 PHE 504 HD2 -0.02 0.19 -0.06 -0.04 7.28 7.34 1z8sA4 PHE 504 HE2 -0.27 0.00 -0.04 -0.04 7.38 7.03 1z8sA4 PHE 504 HZ -0.14 -0.16 -0.20 -0.04 7.32 6.78 1z8sA4 TYR 505 H 0.46 0.84 -0.37 -0.55 8.29 8.66 1z8sA4 TYR 505 HA 0.10 -0.11 0.43 -0.75 4.56 4.22 1z8sA4 TYR 505 HB2 0.02 0.27 0.08 -0.04 3.06 3.38 1z8sA4 TYR 505 HB3 -0.00 -0.01 -0.05 -0.04 2.98 2.87 1z8sA4 TYR 505 HD2 0.04 0.15 -0.08 -0.04 7.15 7.23 1z8sA4 TYR 505 HE2 0.01 -0.05 -0.10 -0.04 6.85 6.67 1z8sA4 GLU 506 H 0.17 0.34 -0.27 -0.55 8.60 8.29 1z8sA4 GLU 506 HA 0.05 0.01 0.40 -0.75 4.29 4.00 1z8sA4 GLU 506 HB2 0.10 0.06 0.25 -0.04 2.09 2.45 1z8sA4 GLU 506 HB3 0.02 0.00 0.01 -0.04 1.99 1.98 1z8sA4 GLU 506 HG2 0.07 -0.02 0.06 -0.04 2.34 2.40 1z8sA4 GLU 506 HG3 0.05 -0.05 0.03 -0.04 2.34 2.34 1z8sA4 GLU 507 H -0.08 0.26 -0.51 -0.55 8.60 7.73 1z8sA4 GLU 507 HA -0.19 0.08 0.62 -0.75 4.29 4.04 1z8sA4 GLU 507 HB2 -0.43 0.03 0.05 -0.04 2.09 1.70 1z8sA4 GLU 507 HB3 -1.29 -0.02 -0.15 -0.04 1.99 0.49 1z8sA4 GLU 507 HG2 -0.29 -0.01 0.03 -0.04 2.34 2.03 1z8sA4 GLU 507 HG3 -0.20 -0.02 -0.05 -0.04 2.34 2.03 1z8sA4 GLY 508 H -0.13 0.26 -0.17 -0.55 8.43 7.84 1z8sA4 GLY 508 HA2 -0.08 -0.10 0.40 -0.51 4.01 3.72 1z8sA4 GLY 508 HA3 -0.08 0.07 0.43 -0.51 4.01 3.92 1z8sA4 HIS 509 H 0.18 0.06 0.07 -0.55 8.41 8.18 1z8sA4 HIS 509 HA -0.02 0.07 0.45 -0.75 4.63 4.37 1z8sA4 HIS 509 HB2 -0.00 -0.07 0.21 -0.04 3.26 3.36 1z8sA4 HIS 509 HB3 -0.04 0.22 -0.06 -0.04 3.20 3.27 1z8sA4 HIS 509 HD2 0.08 -0.02 -0.17 -0.04 6.97 6.81 1z8sA4 HIS 509 HE1 -0.56 -0.02 -0.06 -0.04 7.75 7.07 1z8sA4 GLU 510 H 0.02 0.03 0.09 -0.55 8.60 8.19 1z8sA4 GLU 510 HA -0.07 -0.06 0.40 -0.75 4.29 3.80 1z8sA4 GLU 510 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.97 1z8sA4 GLU 510 HB3 0.00 0.28 -0.11 -0.04 1.99 2.12 1z8sA4 GLU 510 HG2 -0.03 0.13 -0.21 -0.04 2.34 2.20 1z8sA4 GLU 510 HG3 -0.02 -0.21 0.08 -0.04 2.34 2.14 1z8sA4 ALA 511 H -0.04 0.00 -0.03 -0.55 8.40 7.79 1z8sA4 ALA 511 HA -0.26 0.05 0.31 -0.75 4.34 3.69 1z8sA4 ALA 511 HB3 -0.05 -0.03 -0.05 -0.04 1.41 1.24 1z8sA4 ASP 512 H -0.06 0.75 0.15 -0.55 8.40 8.70 1z8sA4 ASP 512 HA -0.08 0.10 0.42 -0.75 4.63 4.32 1z8sA4 ASP 512 HB2 0.13 -0.09 0.17 -0.04 2.71 2.87 1z8sA4 ASP 512 HB3 -0.02 -0.13 0.11 -0.04 2.70 2.62 1z8sA4 PRO 513 HA -0.14 0.06 0.52 -0.51 4.44 4.37 1z8sA4 PRO 513 HB2 -0.05 -0.05 0.01 -0.04 2.28 2.14 1z8sA4 PRO 513 HB3 -0.06 0.05 0.13 -0.04 2.02 2.10 1z8sA4 PRO 513 HG2 -0.04 -0.07 0.16 -0.04 2.03 2.04 1z8sA4 PRO 513 HG3 -0.06 0.31 0.30 -0.04 2.03 2.55 1z8sA4 PRO 513 HD2 -0.05 -0.08 0.30 -0.04 3.68 3.81 1z8sA4 PRO 513 HD3 -0.07 0.29 0.42 -0.04 3.65 4.25 1z8sA4 GLY 514 H -0.05 0.17 -0.08 -0.55 8.43 7.92 1z8sA4 GLY 514 HA2 -0.03 0.09 0.36 -0.51 4.01 3.92 1z8sA4 GLY 514 HA3 -0.02 0.05 0.28 -0.51 4.01 3.81 1z8sA4 ALA 515 H 0.02 0.09 -0.21 -0.55 8.40 7.75 1z8sA4 ALA 515 HA 0.02 0.15 0.50 -0.75 4.34 4.25 1z8sA4 ALA 515 HB3 0.12 0.01 -0.01 -0.04 1.41 1.50 1z8sA4 LEU 516 H -0.06 0.25 -0.27 -0.55 8.37 7.74 1z8sA4 LEU 516 HA -0.24 0.09 0.42 -0.75 4.35 3.87 1z8sA4 LEU 516 HB2 -1.22 0.00 -0.03 -0.04 1.64 0.36 1z8sA4 LEU 516 HB3 -0.39 0.06 0.12 -0.04 1.64 1.39 1z8sA4 LEU 516 HG -0.59 -0.05 -0.09 -0.04 1.64 0.87 1z8sA4 LEU 516 HD13 -0.34 0.01 -0.21 -0.04 0.93 0.34 1z8sA4 LEU 516 HD23 -0.08 -0.04 -0.33 -0.04 0.89 0.40 1z8sA4 ILE 517 H -0.15 0.51 0.11 -0.55 8.25 8.18 1z8sA4 ILE 517 HA -0.04 -0.06 0.35 -0.75 4.18 3.68 1z8sA4 ILE 517 HB -0.04 0.11 0.00 -0.04 1.89 1.92 1z8sA4 ILE 517 HG12 -0.07 0.05 0.23 -0.04 1.49 1.66 1z8sA4 ILE 517 HG13 -0.03 -0.02 -0.04 -0.04 1.21 1.07 1z8sA4 ILE 517 HG23 -0.01 -0.04 -0.08 -0.04 0.93 0.76 1z8sA4 ILE 517 HD13 -0.03 0.00 -0.01 -0.04 0.88 0.80 1z8sA4 SER 518 H -0.08 0.24 -0.80 -0.55 8.46 7.27 1z8sA4 SER 518 HA -0.02 0.03 0.55 -0.75 4.49 4.30 1z8sA4 SER 518 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 1z8sA4 SER 518 HB3 -0.03 0.10 0.11 -0.04 3.93 4.08 1z8sA4 ARG 519 H -0.11 0.22 -0.73 -0.55 8.46 7.29 1z8sA4 ARG 519 HA -0.01 0.18 0.83 -0.75 4.34 4.59 1z8sA4 ARG 519 HB2 -0.63 0.27 0.06 -0.04 1.90 1.56 1z8sA4 ARG 519 HB3 -0.05 -0.13 0.10 -0.04 1.80 1.68 1z8sA4 ARG 519 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.57 1z8sA4 ARG 519 HG3 -0.07 0.24 -0.23 -0.04 1.67 1.56 1z8sA4 ARG 519 HD2 -0.11 -0.03 0.01 -0.04 3.22 3.05 1z8sA4 ARG 519 HD3 0.01 -0.10 -0.01 -0.04 3.22 3.08 1z8sA4 ILE 520 H 0.05 0.17 -0.02 -0.55 8.25 7.91 1z8sA4 ILE 520 HA 0.21 0.09 0.48 -0.75 4.18 4.21 1z8sA4 ILE 520 HB 0.05 -0.13 -0.20 -0.04 1.89 1.56 1z8sA4 ILE 520 HG12 0.05 0.23 0.16 -0.04 1.49 1.89 1z8sA4 ILE 520 HG13 0.06 -0.01 -0.27 -0.04 1.21 0.95 1z8sA4 ILE 520 HG23 0.06 -0.08 -0.07 -0.04 0.93 0.80 1z8sA4 ILE 520 HD13 0.22 -0.07 -0.03 -0.04 0.88 0.96 1z8sA4 PRO 521 HA 0.03 0.28 0.59 -0.51 4.44 4.83 1z8sA4 PRO 521 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 1z8sA4 PRO 521 HB3 0.03 0.15 0.08 -0.04 2.02 2.24 1z8sA4 PRO 521 HG2 0.00 -0.20 0.17 -0.04 2.03 1.96 1z8sA4 PRO 521 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 1z8sA4 PRO 521 HD2 0.02 -0.29 0.26 -0.04 3.68 3.63 1z8sA4 PRO 521 HD3 0.06 0.29 0.24 -0.04 3.65 4.21 1z8sA4 GLY 522 H 0.00 -0.17 0.12 -0.55 8.43 7.84 1z8sA4 GLY 522 HA2 0.00 0.21 0.40 -0.51 4.01 4.10 1z8sA4 GLY 522 HA3 -0.00 0.15 0.34 -0.51 4.01 3.99 1z8sA4 GLU 523 H -0.03 0.03 0.21 -0.55 8.60 8.27 1z8sA4 GLU 523 HA -0.04 0.32 0.79 -0.75 4.29 4.60 1z8sA4 GLU 523 HB2 -0.05 -0.00 0.17 -0.04 2.09 2.17 1z8sA4 GLU 523 HB3 -0.12 -0.06 0.06 -0.04 1.99 1.83 1z8sA4 GLU 523 HG2 -0.04 0.08 0.11 -0.04 2.34 2.44 1z8sA4 GLU 523 HG3 -0.03 0.07 0.04 -0.04 2.34 2.37 1z8sA4 LEU 524 H -0.07 0.02 0.13 -0.55 8.37 7.90 1z8sA4 LEU 524 HA -0.13 0.16 0.60 -0.75 4.35 4.23 1z8sA4 LEU 524 HB2 -0.24 -0.07 -0.06 -0.04 1.64 1.22 1z8sA4 LEU 524 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.54 1z8sA4 LEU 524 HG 0.04 0.06 0.04 -0.04 1.64 1.73 1z8sA4 LEU 524 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1z8sA4 LEU 524 HD23 -0.03 0.07 -0.15 -0.04 0.89 0.75 1z8sA4 GLN 525 H -0.02 -0.08 -0.75 -0.55 8.47 7.07 1z8sA4 GLN 525 HA 0.02 0.21 0.41 -0.75 4.36 4.25 1z8sA4 GLN 525 HB2 0.00 -0.18 -0.18 -0.04 2.15 1.75 1z8sA4 GLN 525 HB3 0.00 0.12 -0.09 -0.04 2.02 2.00 1z8sA4 GLN 525 HG2 0.02 0.02 -0.05 -0.04 2.40 2.35 1z8sA4 GLN 525 HG3 0.02 0.07 -0.38 -0.04 2.39 2.06 1z8sA4 GLN 525 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 1z8sA4 GLN 525 HE22 0.00 0.00 -0.06 -0.04 7.69 7.59 1z8sA4 PRO 526 HA -0.01 0.11 0.36 -0.51 4.44 4.39 1z8sA4 PRO 526 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 1z8sA4 PRO 526 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1z8sA4 PRO 526 HG2 -0.01 0.06 0.14 -0.04 2.03 2.18 1z8sA4 PRO 526 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 1z8sA4 PRO 526 HD2 -0.03 0.11 -0.20 -0.04 3.68 3.52 1z8sA4 PRO 526 HD3 -0.01 0.13 0.01 -0.04 3.65 3.74 1z8sA4 LEU 527 H -0.03 0.27 -0.40 -0.55 8.37 7.66 1z8sA4 LEU 527 HA -0.01 0.08 0.38 -0.75 4.35 4.04 1z8sA4 LEU 527 HB2 -0.08 0.32 0.19 -0.04 1.64 2.04 1z8sA4 LEU 527 HB3 -0.07 -0.06 0.07 -0.04 1.64 1.54 1z8sA4 LEU 527 HG 0.01 0.02 -0.02 -0.04 1.64 1.62 1z8sA4 LEU 527 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1z8sA4 LEU 527 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.73 1z8sA4 ALA 528 H -0.01 0.58 -0.14 -0.55 8.40 8.28 1z8sA4 ALA 528 HA 0.01 -0.02 0.32 -0.75 4.34 3.90 1z8sA4 ALA 528 HB3 0.03 0.00 0.13 -0.04 1.41 1.54 1z8sA4 SER 529 H -0.00 0.56 -0.20 -0.55 8.46 8.27 1z8sA4 SER 529 HA -0.01 0.04 0.35 -0.75 4.49 4.11 1z8sA4 SER 529 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 1z8sA4 SER 529 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 1z8sA4 GLU 530 H -0.01 0.43 -0.29 -0.55 8.60 8.18 1z8sA4 GLU 530 HA -0.01 0.06 0.46 -0.75 4.29 4.04 1z8sA4 GLU 530 HB2 -0.01 0.20 0.18 -0.04 2.09 2.42 1z8sA4 GLU 530 HB3 -0.00 -0.07 -0.02 -0.04 1.99 1.86 1z8sA4 GLU 530 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1z8sA4 GLU 530 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.28 1z8sA4 LEU 531 H -0.01 0.45 -0.32 -0.55 8.37 7.94 1z8sA4 LEU 531 HA -0.02 -0.06 0.48 -0.75 4.35 4.01 1z8sA4 LEU 531 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 1z8sA4 LEU 531 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.45 1z8sA4 LEU 531 HG 0.00 -0.05 -0.03 -0.04 1.64 1.51 1z8sA4 LEU 531 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 1z8sA4 LEU 531 HD23 0.04 -0.09 -0.05 -0.04 0.89 0.75 1z8sA4 SER 532 H -0.02 0.41 -0.53 -0.55 8.46 7.77 1z8sA4 SER 532 HA -0.04 0.04 0.32 -0.75 4.49 4.06 1z8sA4 SER 532 HB2 -0.02 0.30 0.17 -0.04 3.95 4.36 1z8sA4 SER 532 HB3 -0.03 -0.05 -0.05 -0.04 3.93 3.76 1z8sA4 LEU 533 H -0.04 0.21 -0.92 -0.55 8.37 7.08 1z8sA4 LEU 533 HA -0.09 0.01 0.56 -0.75 4.35 4.07 1z8sA4 LEU 533 HB2 -0.03 0.03 -0.31 -0.04 1.64 1.28 1z8sA4 LEU 533 HB3 -0.03 0.03 0.10 -0.04 1.64 1.70 1z8sA4 LEU 533 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 1z8sA4 LEU 533 HD13 -0.04 -0.04 -0.06 -0.04 0.93 0.75 1z8sA4 LEU 533 HD23 -0.04 0.08 -0.01 -0.04 0.89 0.88 1z8sA4 LEU 534 H -0.07 0.57 0.06 -0.55 8.37 8.38 1z8sA4 LEU 534 HA -0.01 0.13 0.41 -0.75 4.35 4.12 1z8sA4 LEU 534 HB2 -0.04 0.10 0.20 -0.04 1.64 1.86 1z8sA4 LEU 534 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.49 1z8sA4 LEU 534 HG -0.00 0.04 -0.04 -0.04 1.64 1.60 1z8sA4 LEU 534 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1z8sA4 LEU 534 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1z8sA4 LEU 535 H -0.12 -0.00 -0.33 -0.55 8.37 7.38 1z8sA4 LEU 535 HA 0.00 0.18 0.30 -0.75 4.35 4.08 1z8sA4 LEU 535 HB2 0.08 -0.07 0.21 -0.04 1.64 1.82 1z8sA4 LEU 535 HB3 0.04 0.25 0.20 -0.04 1.64 2.10 1z8sA4 LEU 535 HG 0.12 -0.06 -0.19 -0.04 1.64 1.47 1z8sA4 LEU 535 HD13 0.23 -0.02 -0.01 -0.04 0.93 1.08 1z8sA4 LEU 535 HD23 0.07 0.09 -0.22 -0.04 0.89 0.79 1z8sA4 ILE 536 H -0.11 0.18 -0.04 -0.55 8.25 7.74 1z8sA4 ILE 536 HA 0.03 0.03 0.93 -0.75 4.18 4.42 1z8sA4 ILE 536 HB -0.12 -0.17 0.22 -0.04 1.89 1.78 1z8sA4 ILE 536 HG12 -0.12 -0.09 0.03 -0.04 1.49 1.27 1z8sA4 ILE 536 HG13 -0.06 0.01 -0.08 -0.04 1.21 1.04 1z8sA4 ILE 536 HG23 -1.01 0.02 -0.37 -0.04 0.93 -0.47 1z8sA4 ILE 536 HD13 -0.10 0.04 0.06 -0.04 0.88 0.83 1z8sA4 ALA 537 H 0.04 0.12 0.27 -0.55 8.40 8.28 1z8sA4 ALA 537 HA 0.00 0.28 0.57 -0.75 4.34 4.44 1z8sA4 ALA 537 HB3 0.03 0.00 -0.11 -0.04 1.41 1.30 1z8sA4 ASP 538 H 0.01 0.23 0.15 -0.55 8.40 8.25 1z8sA4 ASP 538 HA 0.01 0.16 0.46 -0.75 4.63 4.51 1z8sA4 ASP 538 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1z8sA4 ASP 538 HB3 0.00 0.05 0.14 -0.04 2.70 2.86 1z8sA4 ASP 539 H 0.03 -0.12 -0.61 -0.55 8.40 7.15 1z8sA4 ASP 539 HA 0.03 0.16 0.69 -0.75 4.63 4.77 1z8sA4 ASP 539 HB2 0.02 -0.06 -0.09 -0.04 2.71 2.54 1z8sA4 ASP 539 HB3 0.02 0.03 0.18 -0.04 2.70 2.89 1z8sA4 VAL 540 H 0.07 0.18 -0.09 -0.55 8.24 7.85 1z8sA4 VAL 540 HA 0.30 -0.07 0.46 -0.75 4.13 4.07 1z8sA4 VAL 540 HB 0.07 0.31 0.10 -0.04 2.12 2.56 1z8sA4 VAL 540 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1z8sA4 VAL 540 HG23 0.15 0.02 -0.13 -0.04 0.95 0.95 1z8sA4 SER 541 H 0.32 0.21 0.11 -0.55 8.46 8.55 1z8sA4 SER 541 HA 0.03 0.16 0.57 -0.75 4.49 4.50 1z8sA4 SER 541 HB2 0.14 0.20 0.16 -0.04 3.95 4.41 1z8sA4 SER 541 HB3 0.07 -0.04 0.29 -0.04 3.93 4.21 1z8sA4 GLU 542 H -0.01 0.66 0.21 -0.55 8.60 8.92 1z8sA4 GLU 542 HA -0.08 0.02 0.26 -0.75 4.29 3.74 1z8sA4 GLU 542 HB2 -0.01 0.19 0.15 -0.04 2.09 2.38 1z8sA4 GLU 542 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.00 1z8sA4 GLU 542 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.22 1z8sA4 GLU 542 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1z8sA4 GLN 543 H -0.06 0.05 -0.50 -0.55 8.47 7.42 1z8sA4 GLN 543 HA -0.06 0.16 0.50 -0.75 4.36 4.20 1z8sA4 GLN 543 HB2 -0.04 0.03 0.06 -0.04 2.15 2.16 1z8sA4 GLN 543 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.97 1z8sA4 GLN 543 HG2 -0.03 0.01 -0.09 -0.04 2.40 2.25 1z8sA4 GLN 543 HG3 -0.04 0.02 0.04 -0.04 2.39 2.37 1z8sA4 GLN 543 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.90 1z8sA4 GLN 543 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 1z8sA4 GLU 544 H -0.13 0.13 -0.01 -0.55 8.60 8.04 1z8sA4 GLU 544 HA -0.21 0.10 0.49 -0.75 4.29 3.91 1z8sA4 GLU 544 HB2 -0.24 0.06 0.02 -0.04 2.09 1.90 1z8sA4 GLU 544 HB3 -0.14 0.01 0.08 -0.04 1.99 1.90 1z8sA4 GLU 544 HG2 -0.06 -0.11 0.08 -0.04 2.34 2.20 1z8sA4 GLU 544 HG3 -0.02 0.03 0.12 -0.04 2.34 2.44 1z8sA4 LEU 545 H -0.38 0.85 -0.05 -0.55 8.37 8.25 1z8sA4 LEU 545 HA -1.51 0.02 0.31 -0.75 4.35 2.43 1z8sA4 LEU 545 HB2 -0.29 -0.08 -0.19 -0.04 1.64 1.04 1z8sA4 LEU 545 HB3 -0.19 -0.01 0.01 -0.04 1.64 1.40 1z8sA4 LEU 545 HG -0.02 0.05 -0.37 -0.04 1.64 1.26 1z8sA4 LEU 545 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.90 1z8sA4 LEU 545 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 1z8sA4 GLU 546 H -0.21 0.47 -0.24 -0.55 8.60 8.08 1z8sA4 GLU 546 HA -0.04 0.06 0.45 -0.75 4.29 4.01 1z8sA4 GLU 546 HB2 -0.07 0.23 0.16 -0.04 2.09 2.37 1z8sA4 GLU 546 HB3 -0.03 -0.00 -0.02 -0.04 1.99 1.89 1z8sA4 GLU 546 HG2 -0.01 0.00 0.04 -0.04 2.34 2.34 1z8sA4 GLU 546 HG3 -0.03 -0.06 0.01 -0.04 2.34 2.22 1z8sA4 ASP 547 H -0.24 0.17 -0.61 -0.55 8.40 7.17 1z8sA4 ASP 547 HA 0.04 0.07 0.46 -0.75 4.63 4.44 1z8sA4 ASP 547 HB2 -0.18 0.02 0.29 -0.04 2.71 2.81 1z8sA4 ASP 547 HB3 0.04 -0.06 -0.01 -0.04 2.70 2.63 1z8sA4 TYR 548 H -0.40 0.77 0.03 -0.55 8.29 8.14 1z8sA4 TYR 548 HA 0.06 0.05 0.52 -0.75 4.56 4.44 1z8sA4 TYR 548 HB2 -0.07 -0.07 0.10 -0.04 3.06 2.99 1z8sA4 TYR 548 HB3 -0.06 -0.04 0.11 -0.04 2.98 2.94 1z8sA4 TYR 548 HD2 -0.05 -0.02 -0.01 -0.04 7.15 7.04 1z8sA4 TYR 548 HE2 -0.10 -0.02 -0.07 -0.04 6.85 6.61 1z8sA4 ILE 549 H 0.22 0.34 -0.38 -0.55 8.25 7.88 1z8sA4 ILE 549 HA 0.07 0.02 0.39 -0.75 4.18 3.92 1z8sA4 ILE 549 HB 0.06 0.06 0.03 -0.04 1.89 1.99 1z8sA4 ILE 549 HG12 0.11 0.34 0.33 -0.04 1.49 2.23 1z8sA4 ILE 549 HG13 0.06 -0.07 -0.03 -0.04 1.21 1.14 1z8sA4 ILE 549 HG23 0.03 0.01 -0.07 -0.04 0.93 0.86 1z8sA4 ILE 549 HD13 0.23 -0.07 -0.07 -0.04 0.88 0.92 1z8sA4 ARG 550 H 0.09 0.44 -0.16 -0.55 8.46 8.28 1z8sA4 ARG 550 HA 0.05 0.07 0.34 -0.75 4.34 4.04 1z8sA4 ARG 550 HB2 0.06 0.18 0.19 -0.04 1.90 2.29 1z8sA4 ARG 550 HB3 0.08 0.00 0.06 -0.04 1.80 1.90 1z8sA4 ARG 550 HG2 0.09 -0.09 -0.14 -0.04 1.67 1.48 1z8sA4 ARG 550 HG3 0.07 0.03 0.02 -0.04 1.67 1.75 1z8sA4 ARG 550 HD2 0.06 -0.04 0.09 -0.04 3.22 3.28 1z8sA4 ARG 550 HD3 0.07 0.03 -0.03 -0.04 3.22 3.25 1z8sA4 HIS 551 H 0.23 0.23 -0.59 -0.55 8.41 7.74 1z8sA4 HIS 551 HA 0.22 -0.01 0.38 -0.75 4.63 4.46 1z8sA4 HIS 551 HB2 0.13 0.04 0.21 -0.04 3.26 3.60 1z8sA4 HIS 551 HB3 0.20 -0.06 -0.02 -0.04 3.20 3.27 1z8sA4 HIS 551 HD2 0.12 0.29 -0.10 -0.04 6.97 7.23 1z8sA4 HIS 551 HE1 0.06 -0.00 0.00 -0.04 7.75 7.77 1z8sA4 VAL 552 H -0.04 0.42 -0.26 -0.55 8.24 7.81 1z8sA4 VAL 552 HA -0.47 -0.01 0.53 -0.75 4.13 3.42 1z8sA4 VAL 552 HB -0.12 0.17 0.10 -0.04 2.12 2.23 1z8sA4 VAL 552 HG13 -0.18 -0.03 0.06 -0.04 0.97 0.78 1z8sA4 VAL 552 HG23 -0.34 0.02 0.01 -0.04 0.95 0.59 1z8sA4 LEU 553 H -0.02 0.32 -0.22 -0.55 8.37 7.90 1z8sA4 LEU 553 HA -0.03 0.06 0.27 -0.75 4.35 3.90 1z8sA4 LEU 553 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1z8sA4 LEU 553 HB3 0.02 -0.04 0.08 -0.04 1.64 1.65 1z8sA4 LEU 553 HG 0.00 0.10 -0.01 -0.04 1.64 1.70 1z8sA4 LEU 553 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.59 1z8sA4 LEU 553 HD23 0.08 -0.06 0.00 -0.04 0.89 0.87 1z8sA4 ASN 554 H -0.01 0.34 -0.37 -0.55 8.53 7.94 1z8sA4 ASN 554 HA -0.05 0.04 0.30 -0.75 4.76 4.30 1z8sA4 ASN 554 HB2 -0.11 0.11 -0.44 -0.04 2.88 2.40 1z8sA4 ASN 554 HB3 -0.27 0.01 0.02 -0.04 2.79 2.51 1z8sA4 ASN 554 HD21 -0.07 0.33 0.23 -0.04 7.03 7.49 1z8sA4 ASN 554 HD22 -0.08 -0.09 0.10 -0.04 7.74 7.64 1z8sA4 ARG 555 H -0.20 0.07 0.15 -0.55 8.46 7.92 1z8sA4 ARG 555 HA -0.06 0.02 0.40 -0.75 4.34 3.94 1z8sA4 ARG 555 HB2 -0.21 0.04 0.12 -0.04 1.90 1.81 1z8sA4 ARG 555 HB3 -0.18 -0.03 0.17 -0.04 1.80 1.72 1z8sA4 ARG 555 HG2 -0.57 -0.10 0.13 -0.04 1.67 1.10 1z8sA4 ARG 555 HG3 -0.91 0.08 -0.02 -0.04 1.67 0.78 1z8sA4 ARG 555 HD2 -0.28 0.02 0.06 -0.04 3.22 2.98 1z8sA4 ARG 555 HD3 -0.31 -0.02 0.08 -0.04 3.22 2.93 1z8sA4 PRO 556 HA -0.06 0.06 0.43 -0.51 4.44 4.36 1z8sA4 PRO 556 HB2 0.03 -0.06 0.17 -0.04 2.28 2.37 1z8sA4 PRO 556 HB3 -0.04 0.05 0.18 -0.04 2.02 2.17 1z8sA4 PRO 556 HG2 -0.00 0.08 0.02 -0.04 2.03 2.09 1z8sA4 PRO 556 HG3 -0.04 0.06 0.10 -0.04 2.03 2.10 1z8sA4 PRO 556 HD2 -0.08 0.10 0.23 -0.04 3.68 3.90 1z8sA4 PRO 556 HD3 -0.05 0.15 0.21 -0.04 3.65 3.92 1z8sA4 LYS 557 H 0.07 0.14 0.12 -0.55 8.42 8.20 1z8sA4 LYS 557 HA 0.14 0.02 0.40 -0.75 4.32 4.13 1z8sA4 LYS 557 HB2 0.71 0.37 -0.06 -0.04 1.87 2.85 1z8sA4 LYS 557 HB3 0.36 0.02 -0.03 -0.04 1.79 2.10 1z8sA4 LYS 557 HG2 0.21 0.08 -0.24 -0.04 1.46 1.47 1z8sA4 LYS 557 HG3 0.13 -0.08 0.00 -0.04 1.46 1.47 1z8sA4 LYS 557 HD2 0.10 -0.04 -0.09 -0.04 1.69 1.61 1z8sA4 LYS 557 HD3 0.16 -0.08 -0.47 -0.04 1.68 1.25 1z8sA4 LYS 557 HE2 0.09 -0.05 -0.07 -0.04 2.99 2.92 1z8sA4 LYS 557 HE3 0.23 0.12 -0.19 -0.04 2.99 3.11 1z8sA4 TRP 558 H 0.83 0.82 -0.43 -0.55 7.97 8.65 1z8sA4 TRP 558 HA -0.02 0.08 0.44 -0.75 4.62 4.37 1z8sA4 TRP 558 HB2 -0.02 0.21 0.05 -0.04 3.23 3.43 1z8sA4 TRP 558 HB3 -0.02 -0.01 -0.04 -0.04 3.23 3.13 1z8sA4 TRP 558 HD1 -0.01 -0.00 -0.02 -0.04 7.22 7.15 1z8sA4 TRP 558 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.14 1z8sA4 TRP 558 HE3 -0.02 -0.22 0.24 -0.04 7.59 7.54 1z8sA4 TRP 558 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.39 1z8sA4 TRP 558 HZ3 -0.01 0.02 -0.06 -0.04 7.13 7.04 1z8sA4 TRP 558 HH2 -0.00 0.07 0.03 -0.04 7.19 7.25 1z8sA4 LEU 559 H 0.16 0.20 -0.25 -0.55 8.37 7.93 1z8sA4 LEU 559 HA 0.07 0.14 0.45 -0.75 4.35 4.25 1z8sA4 LEU 559 HB2 -0.14 0.04 -0.12 -0.04 1.64 1.38 1z8sA4 LEU 559 HB3 -0.01 0.04 -0.44 -0.04 1.64 1.18 1z8sA4 LEU 559 HG -0.76 0.05 -0.05 -0.04 1.64 0.83 1z8sA4 LEU 559 HD13 0.02 0.07 -0.02 -0.04 0.93 0.96 1z8sA4 LEU 559 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 1z8sA4 MET 560 H 0.04 0.00 -0.44 -0.55 8.47 7.52 1z8sA4 MET 560 HA 0.06 0.11 0.46 -0.75 4.52 4.40 1z8sA4 MET 560 HB2 0.05 -0.04 0.13 -0.04 2.15 2.25 1z8sA4 MET 560 HB3 0.04 0.07 -0.02 -0.04 2.03 2.08 1z8sA4 MET 560 HG2 0.04 -0.06 0.01 -0.04 2.63 2.58 1z8sA4 MET 560 HG3 0.06 0.06 0.05 -0.04 2.56 2.69 1z8sA4 MET 560 HE3 0.21 -0.01 -0.09 -0.04 2.10 2.17 1z8sA4 LEU 561 H 0.02 0.52 -0.27 -0.55 8.37 8.09 1z8sA4 LEU 561 HA -0.03 0.05 0.46 -0.75 4.35 4.07 1z8sA4 LEU 561 HB2 -0.11 0.26 0.21 -0.04 1.64 1.95 1z8sA4 LEU 561 HB3 -0.11 0.01 -0.05 -0.04 1.64 1.45 1z8sA4 LEU 561 HG -0.09 -0.01 0.03 -0.04 1.64 1.53 1z8sA4 LEU 561 HD13 -0.27 0.01 -0.09 -0.04 0.93 0.54 1z8sA4 LEU 561 HD23 -0.08 -0.03 0.03 -0.04 0.89 0.78 1z8sA4 LYS 562 H 0.01 0.43 -0.25 -0.55 8.42 8.05 1z8sA4 LYS 562 HA -0.01 0.07 0.43 -0.75 4.32 4.05 1z8sA4 LYS 562 HB2 0.03 0.18 0.16 -0.04 1.87 2.19 1z8sA4 LYS 562 HB3 0.02 0.06 0.05 -0.04 1.79 1.89 1z8sA4 LYS 562 HG2 0.00 -0.01 0.06 -0.04 1.46 1.46 1z8sA4 LYS 562 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1z8sA4 LYS 562 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 1z8sA4 LYS 562 HD3 0.00 -0.03 -0.29 -0.04 1.68 1.32 1z8sA4 LYS 562 HE2 -0.00 0.04 0.01 -0.04 2.99 2.99 1z8sA4 LYS 562 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1z8sA4 VAL 563 H 0.02 0.36 -0.38 -0.55 8.24 7.69 1z8sA4 VAL 563 HA 0.01 0.04 0.43 -0.75 4.13 3.85 1z8sA4 VAL 563 HB 0.04 0.10 0.20 -0.04 2.12 2.43 1z8sA4 VAL 563 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 1z8sA4 VAL 563 HG23 0.05 0.07 0.07 -0.04 0.95 1.10 1z8sA4 LYS 564 H 0.01 0.50 -0.30 -0.55 8.42 8.07 1z8sA4 LYS 564 HA 0.00 -0.01 0.46 -0.75 4.32 4.02 1z8sA4 LYS 564 HB2 -0.01 0.06 0.20 -0.04 1.87 2.08 1z8sA4 LYS 564 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 1z8sA4 LYS 564 HG2 0.01 0.11 0.06 -0.04 1.46 1.60 1z8sA4 LYS 564 HG3 0.00 -0.03 -0.07 -0.04 1.46 1.32 1z8sA4 LYS 564 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 1z8sA4 LYS 564 HD3 0.00 -0.08 0.04 -0.04 1.68 1.60 1z8sA4 LYS 564 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 1z8sA4 LYS 564 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1z8sA4 GLU 565 H -0.01 0.31 -0.64 -0.55 8.60 7.71 1z8sA4 GLU 565 HA -0.02 0.00 0.44 -0.75 4.29 3.96 1z8sA4 GLU 565 HB2 -0.02 0.09 0.32 -0.04 2.09 2.44 1z8sA4 GLU 565 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.91 1z8sA4 GLU 565 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.27 1z8sA4 GLU 565 HG3 -0.03 0.00 -0.01 -0.04 2.34 2.26 1z8sA4 GLN 566 H -0.01 0.46 -0.16 -0.55 8.47 8.21 1z8sA4 GLN 566 HA -0.01 0.07 0.51 -0.75 4.36 4.17 1z8sA4 GLN 566 HB2 -0.01 0.14 0.16 -0.04 2.15 2.40 1z8sA4 GLN 566 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.97 1z8sA4 GLN 566 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.34 1z8sA4 GLN 566 HG3 -0.01 0.16 0.08 -0.04 2.39 2.58 1z8sA4 GLN 566 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1z8sA4 GLN 566 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 1z8sA4 GLU 567 H -0.01 0.40 -0.17 -0.55 8.60 8.28 1z8sA4 GLU 567 HA -0.01 0.06 0.50 -0.75 4.29 4.08 1z8sA4 GLU 567 HB2 -0.00 0.05 0.11 -0.04 2.09 2.20 1z8sA4 GLU 567 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 1z8sA4 GLU 567 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1z8sA4 GLU 567 HG3 0.00 0.18 0.02 -0.04 2.34 2.50 1z8sA4 LYS 568 H -0.01 0.63 -0.18 -0.55 8.42 8.30 1z8sA4 LYS 568 HA -0.01 -0.00 0.51 -0.75 4.32 4.06 1z8sA4 LYS 568 HB2 -0.01 -0.10 0.10 -0.04 1.87 1.82 1z8sA4 LYS 568 HB3 -0.01 0.11 0.17 -0.04 1.79 2.02 1z8sA4 LYS 568 HG2 -0.02 -0.07 -0.05 -0.04 1.46 1.28 1z8sA4 LYS 568 HG3 -0.01 0.08 0.34 -0.04 1.46 1.82 1z8sA4 LYS 568 HD2 -0.01 0.02 -0.45 -0.04 1.69 1.21 1z8sA4 LYS 568 HD3 -0.02 -0.08 -0.16 -0.04 1.68 1.39 1z8sA4 LYS 568 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1z8sA4 LYS 568 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1z8sA4 THR 569 H -0.01 0.64 -0.15 -0.55 8.28 8.21 1z8sA4 THR 569 HA -0.01 0.02 0.42 -0.75 4.39 4.07 1z8sA4 THR 569 HB -0.01 0.04 0.29 -0.04 4.32 4.59 1z8sA4 THR 569 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 1z8sA4 GLU 570 H -0.01 0.54 -0.14 -0.55 8.60 8.44 1z8sA4 GLU 570 HA -0.01 0.02 0.37 -0.75 4.29 3.91 1z8sA4 GLU 570 HB2 -0.02 0.17 0.21 -0.04 2.09 2.42 1z8sA4 GLU 570 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.87 1z8sA4 GLU 570 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.31 1z8sA4 GLU 570 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 1z8sA4 ALA 571 H -0.01 0.46 -0.30 -0.55 8.40 8.00 1z8sA4 ALA 571 HA -0.02 0.03 0.29 -0.75 4.34 3.89 1z8sA4 ALA 571 HB3 -0.01 0.07 0.03 -0.04 1.41 1.46 1z8sA4 GLU 572 H -0.01 0.37 -0.54 -0.55 8.60 7.87 1z8sA4 GLU 572 HA -0.00 -0.13 0.45 -0.75 4.29 3.85 1z8sA4 GLU 572 HB2 -0.01 0.12 0.40 -0.04 2.09 2.56 1z8sA4 GLU 572 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.97 1z8sA4 GLU 572 HG2 -0.01 -0.11 0.09 -0.04 2.34 2.27 1z8sA4 GLU 572 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.21 1z8sA4 ARG 573 H -0.01 0.47 -0.14 -0.55 8.46 8.23 1z8sA4 ARG 573 HA -0.01 0.05 0.54 -0.75 4.34 4.18 1z8sA4 ARG 573 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.84 1z8sA4 ARG 573 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.79 1z8sA4 ARG 573 HG2 -0.01 0.18 0.22 -0.04 1.67 2.02 1z8sA4 ARG 573 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 1z8sA4 ARG 573 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1z8sA4 ARG 573 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1z8sA4 ARG 574 H -0.01 0.40 0.02 -0.55 8.46 8.32 1z8sA4 ARG 574 HA -0.01 0.12 0.74 -0.75 4.34 4.43 1z8sA4 ARG 574 HB2 -0.01 -0.06 0.04 -0.04 1.90 1.82 1z8sA4 ARG 574 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.71 1z8sA4 ARG 574 HG2 -0.02 0.09 0.06 -0.04 1.67 1.76 1z8sA4 ARG 574 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 1z8sA4 ARG 574 HD2 -0.03 -0.06 -0.02 -0.04 3.22 3.07 1z8sA4 ARG 574 HD3 -0.03 -0.05 -0.08 -0.04 3.22 3.02 1z8sA4 LYS 575 H -0.01 0.37 -0.03 -0.55 8.42 8.20 1z8sA4 LYS 575 HA 0.00 -0.02 0.23 -0.75 4.32 3.78 1z8sA4 LYS 575 HB2 0.01 0.28 0.16 -0.04 1.87 2.27 1z8sA4 LYS 575 HB3 0.01 -0.32 -0.22 -0.04 1.79 1.23 1z8sA4 LYS 575 HG2 0.01 -0.35 -0.03 -0.04 1.46 1.05 1z8sA4 LYS 575 HG3 0.00 0.17 -0.50 -0.04 1.46 1.09 1z8sA4 LYS 575 HD2 -0.00 0.12 -0.35 -0.04 1.69 1.42 1z8sA4 LYS 575 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1z8sA4 LYS 575 HE2 0.00 -0.09 0.01 -0.04 2.99 2.87 1z8sA4 LYS 575 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1z8sA4 ASP 576 H 0.01 0.11 -0.05 -0.55 8.40 7.93 1z8sA4 ASP 576 HA -0.07 0.22 0.80 -0.75 4.63 4.82 1z8sA4 ASP 576 HB2 -0.02 -0.03 0.01 -0.04 2.71 2.63 1z8sA4 ASP 576 HB3 0.03 -0.04 0.02 -0.04 2.70 2.66 1z8sA4 PHE 577 H -0.14 0.20 0.05 -0.55 8.34 7.90 1z8sA4 PHE 577 HA -0.00 0.05 0.37 -0.75 4.62 4.29 1z8sA4 PHE 577 HB2 -0.00 0.07 -0.30 -0.04 3.15 2.87 1z8sA4 PHE 577 HB3 -0.00 0.01 0.11 -0.04 3.06 3.14 1z8sA4 PHE 577 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.24 1z8sA4 PHE 577 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1z8sA4 PHE 577 HZ 0.00 0.01 -0.00 -0.04 7.32 7.28 1z8sA4 LEU 578 H 0.19 0.29 0.40 -0.55 8.37 8.71 1z8sA4 LEU 578 HA 0.07 0.20 0.81 -0.75 4.35 4.67 1z8sA4 LEU 578 HB2 0.05 -0.01 0.18 -0.04 1.64 1.82 1z8sA4 LEU 578 HB3 0.04 -0.11 0.15 -0.04 1.64 1.68 1z8sA4 LEU 578 HG 0.03 0.06 0.02 -0.04 1.64 1.70 1z8sA4 LEU 578 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1z8sA4 LEU 578 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1z8sA4 THR 579 H 0.05 0.11 0.22 -0.55 8.28 8.11 1z8sA4 THR 579 HA 0.02 0.34 0.63 -0.75 4.39 4.63 1z8sA4 THR 579 HB 0.02 0.21 -0.09 -0.04 4.32 4.42 1z8sA4 THR 579 HG23 0.02 -0.04 -0.00 -0.04 1.22 1.15 1z8sA4 ALA 580 H 0.01 0.32 0.16 -0.55 8.40 8.34 1z8sA4 ALA 580 HA 0.01 0.10 0.43 -0.75 4.34 4.12 1z8sA4 ALA 580 HB3 0.00 0.07 0.16 -0.04 1.41 1.60 1z8sA4 ALA 581 H 0.01 0.07 -0.65 -0.55 8.40 7.28 1z8sA4 ALA 581 HA 0.01 0.06 0.34 -0.75 4.34 3.99 1z8sA4 ALA 581 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1z8sA4 ARG 582 H 0.02 0.36 -0.36 -0.55 8.46 7.93 1z8sA4 ARG 582 HA 0.02 0.08 0.44 -0.75 4.34 4.12 1z8sA4 ARG 582 HB2 0.05 0.13 0.18 -0.04 1.90 2.21 1z8sA4 ARG 582 HB3 0.04 0.02 -0.05 -0.04 1.80 1.77 1z8sA4 ARG 582 HG2 0.06 -0.02 0.05 -0.04 1.67 1.72 1z8sA4 ARG 582 HG3 0.10 0.02 0.02 -0.04 1.67 1.78 1z8sA4 ARG 582 HD2 0.03 -0.02 0.07 -0.04 3.22 3.26 1z8sA4 ARG 582 HD3 0.03 -0.00 0.04 -0.04 3.22 3.25 1z8sA4 ILE 583 H 0.01 0.40 -0.19 -0.55 8.25 7.93 1z8sA4 ILE 583 HA 0.00 0.05 0.51 -0.75 4.18 3.99 1z8sA4 ILE 583 HB -0.00 0.14 0.21 -0.04 1.89 2.20 1z8sA4 ILE 583 HG12 0.00 -0.10 0.00 -0.04 1.49 1.35 1z8sA4 ILE 583 HG13 -0.00 0.19 -0.04 -0.04 1.21 1.31 1z8sA4 ILE 583 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 1z8sA4 ILE 583 HD13 -0.00 -0.02 0.11 -0.04 0.88 0.92 1z8sA4 ALA 584 H -0.00 0.39 -0.01 -0.55 8.40 8.23 1z8sA4 ALA 584 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1z8sA4 ALA 584 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 1z8sA4 LYS 585 H 0.00 0.45 -0.27 -0.55 8.42 8.05 1z8sA4 LYS 585 HA -0.01 0.04 0.43 -0.75 4.32 4.03 1z8sA4 LYS 585 HB2 0.00 0.15 0.14 -0.04 1.87 2.13 1z8sA4 LYS 585 HB3 0.00 0.00 -0.06 -0.04 1.79 1.69 1z8sA4 LYS 585 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.37 1z8sA4 LYS 585 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.42 1z8sA4 LYS 585 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1z8sA4 LYS 585 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1z8sA4 LYS 585 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1z8sA4 LYS 585 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1z8sA4 GLU 586 H -0.00 0.34 -0.34 -0.55 8.60 8.05 1z8sA4 GLU 586 HA -0.00 0.02 0.39 -0.75 4.29 3.95 1z8sA4 GLU 586 HB2 -0.00 0.16 0.33 -0.04 2.09 2.53 1z8sA4 GLU 586 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1z8sA4 GLU 586 HG2 0.01 0.15 0.12 -0.04 2.34 2.59 1z8sA4 GLU 586 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.22 1z8sA4 MET 587 H -0.02 0.52 -0.10 -0.55 8.47 8.33 1z8sA4 MET 587 HA -0.04 0.04 0.48 -0.75 4.52 4.25 1z8sA4 MET 587 HB2 -0.03 0.13 0.15 -0.04 2.15 2.37 1z8sA4 MET 587 HB3 -0.04 0.02 -0.03 -0.04 2.03 1.94 1z8sA4 MET 587 HG2 -0.04 0.02 -0.01 -0.04 2.63 2.57 1z8sA4 MET 587 HG3 -0.06 -0.02 0.01 -0.04 2.56 2.44 1z8sA4 MET 587 HE3 -0.02 0.02 0.03 -0.04 2.10 2.10 1z8sA4 ILE 588 H -0.02 0.50 -0.05 -0.55 8.25 8.13 1z8sA4 ILE 588 HA -0.03 -0.02 0.35 -0.75 4.18 3.74 1z8sA4 ILE 588 HB -0.01 0.20 0.22 -0.04 1.89 2.26 1z8sA4 ILE 588 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 1z8sA4 ILE 588 HG13 -0.02 -0.05 0.07 -0.04 1.21 1.17 1z8sA4 ILE 588 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 1z8sA4 ILE 588 HD13 -0.02 -0.02 0.05 -0.04 0.88 0.85 1z8sA4 GLU 589 H -0.02 0.34 -0.80 -0.55 8.60 7.59 1z8sA4 GLU 589 HA -0.01 0.02 0.49 -0.75 4.29 4.04 1z8sA4 GLU 589 HB2 -0.01 0.22 0.24 -0.04 2.09 2.51 1z8sA4 GLU 589 HB3 -0.00 -0.08 -0.00 -0.04 1.99 1.86 1z8sA4 GLU 589 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 1z8sA4 GLU 589 HG3 0.00 -0.07 -0.05 -0.04 2.34 2.18 1z8sA4 MET 590 H -0.03 0.42 0.00 -0.55 8.47 8.32 1z8sA4 MET 590 HA -0.02 -0.01 0.43 -0.75 4.52 4.17 1z8sA4 MET 590 HB2 -0.07 0.10 0.23 -0.04 2.15 2.37 1z8sA4 MET 590 HB3 -0.08 -0.07 0.06 -0.04 2.03 1.90 1z8sA4 MET 590 HG2 -0.03 0.40 0.13 -0.04 2.63 3.10 1z8sA4 MET 590 HG3 -0.04 -0.10 -0.00 -0.04 2.56 2.38 1z8sA4 MET 590 HE3 -0.00 0.10 -0.15 -0.04 2.10 2.01 1z8sA4 LYS 591 H -0.05 0.79 -0.14 -0.55 8.42 8.46 1z8sA4 LYS 591 HA -0.10 -0.00 0.35 -0.75 4.32 3.81 1z8sA4 LYS 591 HB2 -0.05 0.05 0.09 -0.04 1.87 1.92 1z8sA4 LYS 591 HB3 -0.04 0.03 -0.02 -0.04 1.79 1.73 1z8sA4 LYS 591 HG2 -0.05 -0.03 -0.00 -0.04 1.46 1.34 1z8sA4 LYS 591 HG3 -0.09 -0.02 0.04 -0.04 1.46 1.35 1z8sA4 LYS 591 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.51 1z8sA4 LYS 591 HD3 -0.06 0.02 -0.12 -0.04 1.68 1.47 1z8sA4 LYS 591 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 1z8sA4 LYS 591 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.90 1z8sA4 LYS 592 H -0.02 0.40 -0.39 -0.55 8.42 7.86 1z8sA4 LYS 592 HA -0.00 -0.10 0.34 -0.75 4.32 3.80 1z8sA4 LYS 592 HB2 -0.00 -0.03 0.14 -0.04 1.87 1.93 1z8sA4 LYS 592 HB3 -0.00 0.28 0.17 -0.04 1.79 2.20 1z8sA4 LYS 592 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 1z8sA4 LYS 592 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 1z8sA4 LYS 592 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 1z8sA4 LYS 592 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1z8sA4 LYS 592 HE2 0.01 0.14 -0.18 -0.04 2.99 2.92 1z8sA4 LYS 592 HE3 0.02 0.03 -0.72 -0.04 2.99 2.27 1z8sA4 MET 593 H -0.00 0.32 -0.38 -0.55 8.47 7.87 1z8sA4 MET 593 HA 0.04 0.02 0.32 -0.75 4.52 4.15 1z8sA4 MET 593 HB2 0.04 0.11 0.11 -0.04 2.15 2.37 1z8sA4 MET 593 HB3 0.07 -0.11 0.04 -0.04 2.03 2.00 1z8sA4 MET 593 HG2 0.02 -0.03 0.02 -0.04 2.63 2.60 1z8sA4 MET 593 HG3 0.00 0.19 0.24 -0.04 2.56 2.96 1z8sA4 MET 593 HE3 0.02 -0.05 0.09 -0.04 2.10 2.12 1z8sA4 LEU 594 H -0.00 0.33 -0.27 -0.55 8.37 7.89 1z8sA4 LEU 594 HA 0.26 -0.03 0.36 -0.75 4.35 4.19 1z8sA4 LEU 594 HB2 -0.04 0.21 0.20 -0.04 1.64 1.97 1z8sA4 LEU 594 HB3 0.04 -0.06 0.00 -0.04 1.64 1.58 1z8sA4 LEU 594 HG -0.28 -0.06 0.01 -0.04 1.64 1.27 1z8sA4 LEU 594 HD13 -0.87 -0.02 -0.02 -0.04 0.93 -0.02 1z8sA4 LEU 594 HD23 -0.22 0.07 -0.06 -0.04 0.89 0.64 1z8sA4 SER 595 H 0.03 0.25 -0.21 -0.55 8.46 7.98 1z8sA4 SER 595 HA 0.05 0.13 0.52 -0.75 4.49 4.43 1z8sA4 SER 595 HB2 0.03 -0.18 -0.05 -0.04 3.95 3.71 1z8sA4 SER 595 HB3 0.04 -0.00 -0.01 -0.04 3.93 3.91 1z8sA4 SER 596 H 0.01 0.02 0.07 -0.55 8.46 8.01 1z8sA4 SER 596 HA 0.00 -0.13 0.38 -0.75 4.49 3.98 1z8sA4 SER 596 HB2 0.01 0.17 -0.06 -0.04 3.95 4.03 1z8sA4 SER 596 HB3 0.01 0.18 0.39 -0.04 3.93 4.48 1z8sA4 SER 597 H 0.00 0.02 0.01 -0.55 8.46 7.95 1z8sA4 SER 597 HA 0.01 0.31 0.70 -0.75 4.49 4.75 1z8sA4 SER 597 HB2 0.00 -0.02 0.05 -0.04 3.95 3.95 1z8sA4 SER 597 HB3 0.01 0.03 0.03 -0.04 3.93 3.96