============================================================================= 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 -0.031 7.590 5.536 -99.200 -91.000 HIS 19 0.900 0.901 -8.150 -1.460 -99.200 -91.000 PHE 38 1.000 11.852 12.116 4.702 -99.200 -91.000 HIS 43 0.900 7.485 -0.023 9.244 -99.200 -91.000 TYR 49 0.840 15.325 -3.803 4.085 -99.200 -91.000 TYR 51 0.840 16.292 1.056 -6.266 -99.200 -91.000 PHE 53 1.000 17.855 -9.309 -1.892 -99.200 -91.000 TYR 54 0.840 13.998 -4.809 -7.226 -99.200 -91.000 HIS 58 0.900 20.685 -11.744 -5.231 -99.200 -91.000 TYR 97 0.840 -0.447 -4.078 -0.801 -99.200 -91.000 HIS 100 0.900 -5.750 2.429 -0.382 -99.200 -91.000 TRP 107 1.040 -2.620 8.635 -14.211 -99.200 -91.000 TRP6 107 1.020 -1.583 7.067 -15.637 -99.200 -91.000 PHE 126 1.000 -15.038 -19.530 -21.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8sA2 MET 452 HA 0.01 0.02 0.19 -0.75 4.52 3.99 1z8sA2 MET 452 HB2 0.01 -0.13 0.11 -0.04 2.15 2.10 1z8sA2 MET 452 HB3 0.01 0.02 -0.03 -0.04 2.03 1.99 1z8sA2 MET 452 HG2 0.01 0.02 0.05 -0.04 2.63 2.67 1z8sA2 MET 452 HG3 0.01 -0.01 0.05 -0.04 2.56 2.56 1z8sA2 MET 452 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1z8sA2 ALA 453 H 0.02 0.12 0.11 -0.55 8.40 8.10 1z8sA2 ALA 453 HA 0.05 0.08 0.47 -0.75 4.34 4.19 1z8sA2 ALA 453 HB3 0.05 -0.02 0.11 -0.04 1.41 1.51 1z8sA2 LYS 454 H 0.03 0.07 -0.02 -0.55 8.42 7.95 1z8sA2 LYS 454 HA 0.03 0.02 0.28 -0.75 4.32 3.89 1z8sA2 LYS 454 HB2 0.02 0.03 -0.32 -0.04 1.87 1.56 1z8sA2 LYS 454 HB3 0.03 0.14 0.19 -0.04 1.79 2.11 1z8sA2 LYS 454 HG2 0.02 -0.02 0.10 -0.04 1.46 1.52 1z8sA2 LYS 454 HG3 0.02 -0.02 0.06 -0.04 1.46 1.49 1z8sA2 LYS 454 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1z8sA2 LYS 454 HD3 0.02 0.04 -0.03 -0.04 1.68 1.66 1z8sA2 LYS 454 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1z8sA2 LYS 454 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1z8sA2 LYS 455 H 0.04 0.06 -0.13 -0.55 8.42 7.83 1z8sA2 LYS 455 HA 0.02 0.15 0.89 -0.75 4.32 4.64 1z8sA2 LYS 455 HB2 0.03 -0.00 -0.20 -0.04 1.87 1.66 1z8sA2 LYS 455 HB3 -0.00 -0.08 0.01 -0.04 1.79 1.67 1z8sA2 LYS 455 HG2 -0.01 0.02 0.10 -0.04 1.46 1.53 1z8sA2 LYS 455 HG3 0.00 0.09 -0.01 -0.04 1.46 1.50 1z8sA2 LYS 455 HD2 -0.14 -0.14 0.02 -0.04 1.69 1.40 1z8sA2 LYS 455 HD3 -0.11 0.06 0.03 -0.04 1.68 1.62 1z8sA2 LYS 455 HE2 -0.05 0.03 0.02 -0.04 2.99 2.94 1z8sA2 LYS 455 HE3 -0.27 -0.08 0.03 -0.04 2.99 2.64 1z8sA2 LEU 456 H 0.04 0.14 0.10 -0.55 8.37 8.11 1z8sA2 LEU 456 HA 0.08 0.15 0.34 -0.75 4.35 4.17 1z8sA2 LEU 456 HB2 0.19 0.15 -0.07 -0.04 1.64 1.87 1z8sA2 LEU 456 HB3 0.35 -0.07 0.08 -0.04 1.64 1.95 1z8sA2 LEU 456 HG 0.05 -0.05 -0.09 -0.04 1.64 1.50 1z8sA2 LEU 456 HD13 0.05 -0.04 -0.20 -0.04 0.93 0.69 1z8sA2 LEU 456 HD23 0.08 0.00 0.02 -0.04 0.89 0.96 1z8sA2 LEU 457 H 0.16 0.20 0.04 -0.55 8.37 8.23 1z8sA2 LEU 457 HA 0.30 0.03 0.46 -0.75 4.35 4.38 1z8sA2 LEU 457 HB2 0.07 0.00 -0.45 -0.04 1.64 1.23 1z8sA2 LEU 457 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 1z8sA2 LEU 457 HG 0.08 -0.06 0.04 -0.04 1.64 1.66 1z8sA2 LEU 457 HD13 0.09 0.01 0.10 -0.04 0.93 1.09 1z8sA2 LEU 457 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1z8sA2 PRO 458 HA -0.29 0.08 0.44 -0.51 4.44 4.16 1z8sA2 PRO 458 HB2 -0.14 0.18 0.14 -0.04 2.28 2.41 1z8sA2 PRO 458 HB3 -0.09 -0.00 0.13 -0.04 2.02 2.01 1z8sA2 PRO 458 HG2 -0.01 0.23 -0.13 -0.04 2.03 2.08 1z8sA2 PRO 458 HG3 -0.03 -0.03 -0.01 -0.04 2.03 1.93 1z8sA2 PRO 458 HD2 -0.06 0.23 0.06 -0.04 3.68 3.87 1z8sA2 PRO 458 HD3 0.00 0.09 0.11 -0.04 3.65 3.81 1z8sA2 ALA 459 H -0.45 0.15 0.09 -0.55 8.40 7.65 1z8sA2 ALA 459 HA -0.56 -0.10 0.37 -0.75 4.34 3.30 1z8sA2 ALA 459 HB3 -0.49 0.00 0.07 -0.04 1.41 0.96 1z8sA2 PHE 460 H -0.24 -0.03 0.16 -0.55 8.34 7.67 1z8sA2 PHE 460 HA -0.01 0.34 0.91 -0.75 4.62 5.10 1z8sA2 PHE 460 HB2 -0.00 -0.10 0.10 -0.04 3.15 3.10 1z8sA2 PHE 460 HB3 -0.01 0.15 -0.01 -0.04 3.06 3.14 1z8sA2 PHE 460 HD2 -0.01 -0.24 0.05 -0.04 7.28 7.03 1z8sA2 PHE 460 HE2 -0.01 -0.07 -0.01 -0.04 7.38 7.25 1z8sA2 PHE 460 HZ -0.01 -0.02 0.05 -0.04 7.32 7.30 1z8sA2 GLN 461 H 0.48 0.22 0.17 -0.55 8.47 8.80 1z8sA2 GLN 461 HA 0.13 0.13 0.43 -0.75 4.36 4.29 1z8sA2 GLN 461 HB2 0.10 0.08 0.16 -0.04 2.15 2.45 1z8sA2 GLN 461 HB3 0.15 -0.04 0.19 -0.04 2.02 2.29 1z8sA2 GLN 461 HG2 0.09 -0.02 -0.07 -0.04 2.40 2.35 1z8sA2 GLN 461 HG3 0.30 -0.00 0.04 -0.04 2.39 2.68 1z8sA2 GLN 461 HE21 0.06 0.05 -0.01 -0.04 6.97 7.02 1z8sA2 GLN 461 HE22 0.11 0.01 0.01 -0.04 7.69 7.78 1z8sA2 ASN 462 H 0.13 0.10 -0.00 -0.55 8.53 8.21 1z8sA2 ASN 462 HA -0.02 0.10 0.37 -0.75 4.76 4.46 1z8sA2 ASN 462 HB2 0.02 0.00 0.12 -0.04 2.88 2.99 1z8sA2 ASN 462 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.72 1z8sA2 ASN 462 HD21 -0.07 0.01 -0.14 -0.04 7.03 6.79 1z8sA2 ASN 462 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.68 1z8sA2 ALA 463 H -0.03 -0.03 -0.43 -0.55 8.40 7.37 1z8sA2 ALA 463 HA -0.11 0.07 0.33 -0.75 4.34 3.88 1z8sA2 ALA 463 HB3 -0.08 0.04 -0.17 -0.04 1.41 1.16 1z8sA2 GLU 464 H 0.07 0.69 -0.12 -0.55 8.60 8.68 1z8sA2 GLU 464 HA 0.09 0.03 0.34 -0.75 4.29 4.00 1z8sA2 GLU 464 HB2 0.06 0.12 0.14 -0.04 2.09 2.37 1z8sA2 GLU 464 HB3 0.06 -0.06 0.06 -0.04 1.99 2.00 1z8sA2 GLU 464 HG2 0.00 -0.13 0.00 -0.04 2.34 2.18 1z8sA2 GLU 464 HG3 0.02 0.19 0.09 -0.04 2.34 2.59 1z8sA2 ARG 465 H 0.02 0.46 -0.46 -0.55 8.46 7.93 1z8sA2 ARG 465 HA -0.03 0.01 0.41 -0.75 4.34 3.97 1z8sA2 ARG 465 HB2 -0.09 0.25 0.17 -0.04 1.90 2.19 1z8sA2 ARG 465 HB3 -0.05 0.03 0.05 -0.04 1.80 1.79 1z8sA2 ARG 465 HG2 -0.15 0.02 -0.06 -0.04 1.67 1.44 1z8sA2 ARG 465 HG3 -0.20 -0.05 0.03 -0.04 1.67 1.40 1z8sA2 ARG 465 HD2 -1.50 -0.11 -0.03 -0.04 3.22 1.54 1z8sA2 ARG 465 HD3 -0.41 0.04 -0.10 -0.04 3.22 2.71 1z8sA2 LEU 466 H 0.09 0.53 -0.01 -0.55 8.37 8.44 1z8sA2 LEU 466 HA 0.10 0.02 0.39 -0.75 4.35 4.10 1z8sA2 LEU 466 HB2 0.48 0.06 0.02 -0.04 1.64 2.16 1z8sA2 LEU 466 HB3 0.22 -0.03 0.09 -0.04 1.64 1.88 1z8sA2 LEU 466 HG 0.05 0.33 0.18 -0.04 1.64 2.16 1z8sA2 LEU 466 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1z8sA2 LEU 466 HD23 0.03 -0.05 -0.00 -0.04 0.89 0.82 1z8sA2 LEU 467 H 0.11 0.40 -0.52 -0.55 8.37 7.81 1z8sA2 LEU 467 HA -1.24 -0.02 0.40 -0.75 4.35 2.73 1z8sA2 LEU 467 HB2 -0.21 0.11 0.06 -0.04 1.64 1.57 1z8sA2 LEU 467 HB3 -0.20 0.12 -0.02 -0.04 1.64 1.51 1z8sA2 LEU 467 HG -1.27 -0.07 0.01 -0.04 1.64 0.27 1z8sA2 LEU 467 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 1z8sA2 LEU 467 HD23 -0.21 -0.03 -0.07 -0.04 0.89 0.54 1z8sA2 LEU 468 H -0.05 0.42 -0.32 -0.55 8.37 7.87 1z8sA2 LEU 468 HA -0.03 -0.04 0.27 -0.75 4.35 3.80 1z8sA2 LEU 468 HB2 0.00 0.13 0.12 -0.04 1.64 1.85 1z8sA2 LEU 468 HB3 0.00 -0.08 0.00 -0.04 1.64 1.52 1z8sA2 LEU 468 HG -0.02 0.16 0.39 -0.04 1.64 2.13 1z8sA2 LEU 468 HD13 -0.00 -0.05 0.04 -0.04 0.93 0.87 1z8sA2 LEU 468 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1z8sA2 ALA 469 H 0.02 0.30 -0.38 -0.55 8.40 7.79 1z8sA2 ALA 469 HA 0.03 0.20 0.23 -0.75 4.34 4.05 1z8sA2 ALA 469 HB3 0.11 -0.05 0.12 -0.04 1.41 1.54 1z8sA2 HIS 470 H 0.17 0.33 -0.25 -0.55 8.41 8.11 1z8sA2 HIS 470 HA -0.07 -0.11 0.40 -0.75 4.63 4.10 1z8sA2 HIS 470 HB2 -0.23 0.24 0.21 -0.04 3.26 3.44 1z8sA2 HIS 470 HB3 -0.14 -0.12 -0.01 -0.04 3.20 2.89 1z8sA2 HIS 470 HD2 -0.16 -0.04 -0.08 -0.04 6.97 6.63 1z8sA2 HIS 470 HE1 0.24 0.09 0.02 -0.04 7.75 8.05 1z8sA2 MET 471 H 0.01 0.61 -0.06 -0.55 8.47 8.49 1z8sA2 MET 471 HA 0.00 -0.05 0.46 -0.75 4.52 4.18 1z8sA2 MET 471 HB2 0.01 0.10 -0.08 -0.04 2.15 2.14 1z8sA2 MET 471 HB3 0.04 -0.13 -0.00 -0.04 2.03 1.89 1z8sA2 MET 471 HG2 0.00 -0.02 -0.20 -0.04 2.63 2.37 1z8sA2 MET 471 HG3 -0.03 -0.08 -0.11 -0.04 2.56 2.31 1z8sA2 MET 471 HE3 0.01 0.02 -0.11 -0.04 2.10 1.97 1z8sA2 MET 472 H 0.00 0.70 -0.23 -0.55 8.47 8.40 1z8sA2 MET 472 HA -0.04 -0.09 0.23 -0.75 4.52 3.86 1z8sA2 MET 472 HB2 0.01 0.21 0.08 -0.04 2.15 2.41 1z8sA2 MET 472 HB3 -0.01 0.01 0.03 -0.04 2.03 2.03 1z8sA2 MET 472 HG2 0.01 -0.00 -0.07 -0.04 2.63 2.53 1z8sA2 MET 472 HG3 -0.01 -0.11 0.01 -0.04 2.56 2.41 1z8sA2 MET 472 HE3 0.04 -0.05 -0.15 -0.04 2.10 1.90 1z8sA2 ARG 473 H -0.02 0.01 -1.32 -0.55 8.46 6.57 1z8sA2 ARG 473 HA -0.04 0.14 0.99 -0.75 4.34 4.68 1z8sA2 ARG 473 HB2 -0.03 0.13 0.04 -0.04 1.90 2.00 1z8sA2 ARG 473 HB3 -0.04 -0.07 0.18 -0.04 1.80 1.83 1z8sA2 ARG 473 HG2 -0.03 -0.05 -0.09 -0.04 1.67 1.45 1z8sA2 ARG 473 HG3 -0.03 -0.02 0.08 -0.04 1.67 1.66 1z8sA2 ARG 473 HD2 -0.04 0.06 0.01 -0.04 3.22 3.21 1z8sA2 ARG 473 HD3 -0.04 0.01 0.07 -0.04 3.22 3.22 1z8sA2 SER 474 H -0.03 0.21 0.23 -0.55 8.46 8.33 1z8sA2 SER 474 HA -0.03 0.22 1.06 -0.75 4.49 4.99 1z8sA2 SER 474 HB2 -0.03 -0.28 0.11 -0.04 3.95 3.71 1z8sA2 SER 474 HB3 -0.02 0.04 0.16 -0.04 3.93 4.07 1z8sA2 ARG 475 H -0.03 0.25 0.23 -0.55 8.46 8.35 1z8sA2 ARG 475 HA 0.01 0.15 0.46 -0.75 4.34 4.21 1z8sA2 ARG 475 HB2 0.01 0.08 0.12 -0.04 1.90 2.07 1z8sA2 ARG 475 HB3 0.00 -0.16 0.25 -0.04 1.80 1.84 1z8sA2 ARG 475 HG2 -0.01 0.00 0.13 -0.04 1.67 1.75 1z8sA2 ARG 475 HG3 -0.03 0.05 -0.21 -0.04 1.67 1.44 1z8sA2 ARG 475 HD2 0.03 -0.11 0.08 -0.04 3.22 3.19 1z8sA2 ARG 475 HD3 0.01 0.07 0.02 -0.04 3.22 3.28 1z8sA2 ASP 476 H -0.03 0.08 -0.26 -0.55 8.40 7.64 1z8sA2 ASP 476 HA -0.08 0.16 0.48 -0.75 4.63 4.44 1z8sA2 ASP 476 HB2 -0.03 0.00 0.11 -0.04 2.71 2.76 1z8sA2 ASP 476 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 1z8sA2 VAL 477 H -0.03 0.13 -0.11 -0.55 8.24 7.69 1z8sA2 VAL 477 HA -0.02 0.07 0.37 -0.75 4.13 3.80 1z8sA2 VAL 477 HB -0.01 0.00 0.02 -0.04 2.12 2.09 1z8sA2 VAL 477 HG13 -0.01 0.12 0.04 -0.04 0.97 1.09 1z8sA2 VAL 477 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.69 1z8sA2 ALA 478 H -0.02 0.31 -0.38 -0.55 8.40 7.76 1z8sA2 ALA 478 HA 0.08 0.01 0.33 -0.75 4.34 4.01 1z8sA2 ALA 478 HB3 0.17 0.10 0.06 -0.04 1.41 1.71 1z8sA2 LEU 479 H -0.18 0.37 -0.37 -0.55 8.37 7.64 1z8sA2 LEU 479 HA -0.35 0.03 0.41 -0.75 4.35 3.69 1z8sA2 LEU 479 HB2 -0.21 -0.03 0.10 -0.04 1.64 1.45 1z8sA2 LEU 479 HB3 -0.27 0.06 0.19 -0.04 1.64 1.58 1z8sA2 LEU 479 HG -0.08 0.08 0.03 -0.04 1.64 1.63 1z8sA2 LEU 479 HD13 -0.05 -0.03 -0.21 -0.04 0.93 0.59 1z8sA2 LEU 479 HD23 -0.07 -0.06 0.07 -0.04 0.89 0.78 1z8sA2 VAL 480 H -0.05 0.30 -0.36 -0.55 8.24 7.57 1z8sA2 VAL 480 HA -0.02 -0.00 0.39 -0.75 4.13 3.74 1z8sA2 VAL 480 HB -0.02 0.17 0.13 -0.04 2.12 2.36 1z8sA2 VAL 480 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.85 1z8sA2 VAL 480 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 1z8sA2 VAL 481 H -0.00 0.42 -0.19 -0.55 8.24 7.93 1z8sA2 VAL 481 HA -0.03 0.00 0.41 -0.75 4.13 3.76 1z8sA2 VAL 481 HB -0.05 -0.08 -0.00 -0.04 2.12 1.95 1z8sA2 VAL 481 HG13 0.08 -0.02 0.15 -0.04 0.97 1.13 1z8sA2 VAL 481 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 1z8sA2 GLN 482 H 0.09 0.41 -0.02 -0.55 8.47 8.40 1z8sA2 GLN 482 HA -0.05 0.13 0.47 -0.75 4.36 4.16 1z8sA2 GLN 482 HB2 0.24 0.01 0.11 -0.04 2.15 2.46 1z8sA2 GLN 482 HB3 0.21 -0.03 0.11 -0.04 2.02 2.27 1z8sA2 GLN 482 HG2 -0.31 -0.06 0.02 -0.04 2.40 2.01 1z8sA2 GLN 482 HG3 -0.37 0.01 -0.15 -0.04 2.39 1.83 1z8sA2 GLN 482 HE21 -0.67 -0.01 -0.00 -0.04 6.97 6.24 1z8sA2 GLN 482 HE22 -0.31 -0.06 -0.00 -0.04 7.69 7.28 1z8sA2 GLU 483 H -0.00 0.45 -0.03 -0.55 8.60 8.47 1z8sA2 GLU 483 HA -0.05 0.05 0.48 -0.75 4.29 4.01 1z8sA2 GLU 483 HB2 -0.03 0.20 0.16 -0.04 2.09 2.38 1z8sA2 GLU 483 HB3 -0.02 -0.06 -0.04 -0.04 1.99 1.82 1z8sA2 GLU 483 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1z8sA2 GLU 483 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.36 1z8sA2 ARG 484 H -0.02 0.33 -0.13 -0.55 8.46 8.09 1z8sA2 ARG 484 HA -0.03 0.14 0.82 -0.75 4.34 4.51 1z8sA2 ARG 484 HB2 0.00 0.20 0.12 -0.04 1.90 2.19 1z8sA2 ARG 484 HB3 0.01 -0.12 0.14 -0.04 1.80 1.80 1z8sA2 ARG 484 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.57 1z8sA2 ARG 484 HG3 -0.01 -0.05 -0.18 -0.04 1.67 1.39 1z8sA2 ARG 484 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.12 1z8sA2 ARG 484 HD3 0.00 0.04 0.05 -0.04 3.22 3.27 1z8sA2 ILE 485 H -0.03 0.32 -0.30 -0.55 8.25 7.69 1z8sA2 ILE 485 HA -0.01 0.06 0.68 -0.75 4.18 4.16 1z8sA2 ILE 485 HB 0.02 -0.07 0.06 -0.04 1.89 1.87 1z8sA2 ILE 485 HG12 -0.01 0.15 -0.28 -0.04 1.49 1.31 1z8sA2 ILE 485 HG13 0.01 -0.06 0.03 -0.04 1.21 1.15 1z8sA2 ILE 485 HG23 -0.00 -0.10 -0.10 -0.04 0.93 0.69 1z8sA2 ILE 485 HD13 0.01 -0.07 -0.06 -0.04 0.88 0.72 1z8sA2 GLY 486 H -0.01 0.06 0.02 -0.55 8.43 7.96 1z8sA2 GLY 486 HA2 -0.05 0.21 0.68 -0.51 4.01 4.34 1z8sA2 GLY 486 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.79 1z8sA2 GLY 487 H -0.06 0.25 0.14 -0.55 8.43 8.22 1z8sA2 GLY 487 HA2 -0.01 0.09 0.48 -0.51 4.01 4.06 1z8sA2 GLY 487 HA3 -0.04 -0.01 0.36 -0.51 4.01 3.80 1z8sA2 ARG 488 H -0.07 0.20 0.19 -0.55 8.46 8.23 1z8sA2 ARG 488 HA -0.37 0.16 0.59 -0.75 4.34 3.97 1z8sA2 ARG 488 HB2 -0.08 0.00 -0.31 -0.04 1.90 1.47 1z8sA2 ARG 488 HB3 -0.12 0.03 -0.04 -0.04 1.80 1.63 1z8sA2 ARG 488 HG2 -0.37 -0.15 0.16 -0.04 1.67 1.27 1z8sA2 ARG 488 HG3 -0.13 0.11 -0.00 -0.04 1.67 1.61 1z8sA2 ARG 488 HD2 -0.03 0.08 -0.01 -0.04 3.22 3.23 1z8sA2 ARG 488 HD3 -0.10 0.02 -0.05 -0.04 3.22 3.04 1z8sA2 PHE 489 H -0.51 0.16 0.09 -0.55 8.34 7.53 1z8sA2 PHE 489 HA -0.03 0.10 0.27 -0.75 4.62 4.20 1z8sA2 PHE 489 HB2 -0.04 0.05 0.06 -0.04 3.15 3.19 1z8sA2 PHE 489 HB3 -0.03 -0.09 0.17 -0.04 3.06 3.07 1z8sA2 PHE 489 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.22 1z8sA2 PHE 489 HE2 -0.01 0.05 -0.01 -0.04 7.38 7.38 1z8sA2 PHE 489 HZ -0.01 0.05 -0.00 -0.04 7.32 7.32 1z8sA2 ASN 490 H 0.15 0.17 0.07 -0.55 8.53 8.38 1z8sA2 ASN 490 HA 0.02 0.06 0.43 -0.75 4.76 4.50 1z8sA2 ASN 490 HB2 0.01 0.04 -0.49 -0.04 2.88 2.40 1z8sA2 ASN 490 HB3 -0.02 -0.01 0.17 -0.04 2.79 2.89 1z8sA2 ASN 490 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 1z8sA2 ASN 490 HD22 -0.01 0.04 0.02 -0.04 7.74 7.75 1z8sA2 ILE 491 H -0.02 0.80 0.18 -0.55 8.25 8.67 1z8sA2 ILE 491 HA -0.17 0.10 0.76 -0.75 4.18 4.12 1z8sA2 ILE 491 HB -0.14 -0.18 0.19 -0.04 1.89 1.72 1z8sA2 ILE 491 HG12 0.02 0.04 0.14 -0.04 1.49 1.64 1z8sA2 ILE 491 HG13 -0.01 0.28 0.18 -0.04 1.21 1.62 1z8sA2 ILE 491 HG23 0.08 0.01 0.01 -0.04 0.93 0.99 1z8sA2 ILE 491 HD13 0.16 -0.03 0.10 -0.04 0.88 1.06 1z8sA2 GLU 492 H -0.06 0.41 -0.18 -0.55 8.60 8.22 1z8sA2 GLU 492 HA -0.02 0.18 0.33 -0.75 4.29 4.02 1z8sA2 GLU 492 HB2 0.02 0.03 -0.01 -0.04 2.09 2.09 1z8sA2 GLU 492 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.96 1z8sA2 GLU 492 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.28 1z8sA2 GLU 492 HG3 0.04 0.05 -0.04 -0.04 2.34 2.35 1z8sA2 GLU 493 H -0.14 0.10 -0.10 -0.55 8.60 7.91 1z8sA2 GLU 493 HA 0.03 0.15 0.38 -0.75 4.29 4.09 1z8sA2 GLU 493 HB2 -0.22 -0.01 0.05 -0.04 2.09 1.87 1z8sA2 GLU 493 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1z8sA2 GLU 493 HG2 -0.12 0.01 0.11 -0.04 2.34 2.30 1z8sA2 GLU 493 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.28 1z8sA2 HIS 494 H -0.44 0.05 -0.22 -0.55 8.41 7.25 1z8sA2 HIS 494 HA -0.04 0.11 0.41 -0.75 4.63 4.34 1z8sA2 HIS 494 HB2 -0.01 0.05 0.12 -0.04 3.26 3.38 1z8sA2 HIS 494 HB3 -0.01 0.08 0.01 -0.04 3.20 3.24 1z8sA2 HIS 494 HD2 0.02 -0.00 -0.10 -0.04 6.97 6.84 1z8sA2 HIS 494 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 1z8sA2 ARG 495 H 0.01 0.48 -0.04 -0.55 8.46 8.36 1z8sA2 ARG 495 HA -0.03 0.07 0.31 -0.75 4.34 3.94 1z8sA2 ARG 495 HB2 -0.03 -0.01 0.20 -0.04 1.90 2.01 1z8sA2 ARG 495 HB3 -0.04 0.04 0.08 -0.04 1.80 1.84 1z8sA2 ARG 495 HG2 -0.05 0.00 -0.06 -0.04 1.67 1.52 1z8sA2 ARG 495 HG3 -0.09 -0.04 -0.12 -0.04 1.67 1.39 1z8sA2 ARG 495 HD2 -0.04 0.08 -0.51 -0.04 3.22 2.71 1z8sA2 ARG 495 HD3 -0.04 -0.00 -0.23 -0.04 3.22 2.91 1z8sA2 ALA 496 H -0.10 0.32 -0.72 -0.55 8.40 7.35 1z8sA2 ALA 496 HA -0.10 0.02 0.38 -0.75 4.34 3.88 1z8sA2 ALA 496 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1z8sA2 LEU 497 H -0.39 0.44 -0.23 -0.55 8.37 7.64 1z8sA2 LEU 497 HA -1.74 0.01 0.41 -0.75 4.35 2.28 1z8sA2 LEU 497 HB2 -0.16 0.04 0.27 -0.04 1.64 1.75 1z8sA2 LEU 497 HB3 -0.12 0.01 0.08 -0.04 1.64 1.56 1z8sA2 LEU 497 HG 0.18 -0.01 0.01 -0.04 1.64 1.78 1z8sA2 LEU 497 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.94 1z8sA2 LEU 497 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.81 1z8sA2 ALA 498 H -0.16 0.40 -0.15 -0.55 8.40 7.95 1z8sA2 ALA 498 HA -0.03 -0.02 0.25 -0.75 4.34 3.78 1z8sA2 ALA 498 HB3 -0.04 0.04 -0.05 -0.04 1.41 1.32 1z8sA2 ALA 499 H -0.15 0.22 -0.79 -0.55 8.40 7.13 1z8sA2 ALA 499 HA 0.11 0.01 0.43 -0.75 4.34 4.14 1z8sA2 ALA 499 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1z8sA2 TYR 500 H -0.22 0.59 0.08 -0.55 8.29 8.19 1z8sA2 TYR 500 HA 0.08 -0.00 0.34 -0.75 4.56 4.22 1z8sA2 TYR 500 HB2 0.07 0.04 0.11 -0.04 3.06 3.24 1z8sA2 TYR 500 HB3 0.18 -0.04 -0.04 -0.04 2.98 3.04 1z8sA2 TYR 500 HD2 0.05 -0.04 -0.07 -0.04 7.15 7.05 1z8sA2 TYR 500 HE2 0.04 -0.05 -0.10 -0.04 6.85 6.70 1z8sA2 ILE 501 H 0.13 0.47 -0.22 -0.55 8.25 8.09 1z8sA2 ILE 501 HA 0.12 -0.01 0.32 -0.75 4.18 3.85 1z8sA2 ILE 501 HB 0.25 0.00 -0.13 -0.04 1.89 1.96 1z8sA2 ILE 501 HG12 0.05 0.26 -0.00 -0.04 1.49 1.76 1z8sA2 ILE 501 HG13 0.11 -0.06 -0.01 -0.04 1.21 1.20 1z8sA2 ILE 501 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1z8sA2 ILE 501 HD13 0.04 -0.05 -0.16 -0.04 0.88 0.67 1z8sA2 TYR 502 H -0.02 0.33 -0.38 -0.55 8.29 7.66 1z8sA2 TYR 502 HA -0.88 -0.03 0.32 -0.75 4.56 3.22 1z8sA2 TYR 502 HB2 -0.07 0.07 0.16 -0.04 3.06 3.17 1z8sA2 TYR 502 HB3 -0.09 0.24 0.18 -0.04 2.98 3.27 1z8sA2 TYR 502 HD2 -0.00 -0.03 0.06 -0.04 7.15 7.13 1z8sA2 TYR 502 HE2 0.05 -0.03 -0.02 -0.04 6.85 6.81 1z8sA2 ALA 503 H -0.08 0.53 -0.31 -0.55 8.40 7.99 1z8sA2 ALA 503 HA -0.30 0.03 0.49 -0.75 4.34 3.80 1z8sA2 ALA 503 HB3 -0.12 0.04 0.04 -0.04 1.41 1.33 1z8sA2 PHE 504 H 0.08 0.40 -0.16 -0.55 8.34 8.11 1z8sA2 PHE 504 HA 0.17 0.03 0.29 -0.75 4.62 4.36 1z8sA2 PHE 504 HB2 -0.04 0.10 0.17 -0.04 3.15 3.34 1z8sA2 PHE 504 HB3 0.09 -0.10 -0.23 -0.04 3.06 2.78 1z8sA2 PHE 504 HD2 -0.22 0.26 -0.12 -0.04 7.28 7.16 1z8sA2 PHE 504 HE2 -0.11 0.00 -0.05 -0.04 7.38 7.19 1z8sA2 PHE 504 HZ 0.00 -0.06 -0.15 -0.04 7.32 7.06 1z8sA2 TYR 505 H -0.18 0.51 -0.45 -0.55 8.29 7.63 1z8sA2 TYR 505 HA 0.15 -0.08 0.39 -0.75 4.56 4.27 1z8sA2 TYR 505 HB2 0.14 0.13 0.06 -0.04 3.06 3.35 1z8sA2 TYR 505 HB3 0.11 -0.06 0.03 -0.04 2.98 3.02 1z8sA2 TYR 505 HD2 0.21 -0.09 -0.08 -0.04 7.15 7.16 1z8sA2 TYR 505 HE2 0.09 -0.07 -0.11 -0.04 6.85 6.72 1z8sA2 GLU 506 H 0.06 0.31 -0.16 -0.55 8.60 8.27 1z8sA2 GLU 506 HA 0.06 0.01 0.37 -0.75 4.29 3.97 1z8sA2 GLU 506 HB2 -0.08 0.14 0.10 -0.04 2.09 2.21 1z8sA2 GLU 506 HB3 -0.04 -0.05 0.07 -0.04 1.99 1.92 1z8sA2 GLU 506 HG2 -0.04 0.00 0.13 -0.04 2.34 2.39 1z8sA2 GLU 506 HG3 -0.24 -0.02 0.09 -0.04 2.34 2.13 1z8sA2 GLU 507 H 0.06 0.29 -0.53 -0.55 8.60 7.87 1z8sA2 GLU 507 HA -0.10 0.04 0.47 -0.75 4.29 3.95 1z8sA2 GLU 507 HB2 0.03 0.10 0.05 -0.04 2.09 2.23 1z8sA2 GLU 507 HB3 -0.67 -0.03 -0.08 -0.04 1.99 1.16 1z8sA2 GLU 507 HG2 -0.29 -0.04 -0.03 -0.04 2.34 1.95 1z8sA2 GLU 507 HG3 -0.16 -0.02 -0.09 -0.04 2.34 2.03 1z8sA2 GLY 508 H 0.20 0.28 -0.36 -0.55 8.43 8.01 1z8sA2 GLY 508 HA2 0.17 -0.09 0.39 -0.51 4.01 3.97 1z8sA2 GLY 508 HA3 0.09 0.04 0.38 -0.51 4.01 4.02 1z8sA2 HIS 509 H 0.35 0.07 0.04 -0.55 8.41 8.33 1z8sA2 HIS 509 HA 0.07 0.04 0.41 -0.75 4.63 4.40 1z8sA2 HIS 509 HB2 0.08 -0.08 0.19 -0.04 3.26 3.41 1z8sA2 HIS 509 HB3 0.05 0.26 -0.14 -0.04 3.20 3.34 1z8sA2 HIS 509 HD2 0.13 0.03 -0.26 -0.04 6.97 6.82 1z8sA2 HIS 509 HE1 -0.11 -0.05 -0.03 -0.04 7.75 7.51 1z8sA2 GLU 510 H 0.13 0.01 0.09 -0.55 8.60 8.28 1z8sA2 GLU 510 HA 0.04 -0.07 0.37 -0.75 4.29 3.87 1z8sA2 GLU 510 HB2 0.02 -0.02 -0.26 -0.04 2.09 1.79 1z8sA2 GLU 510 HB3 -0.04 0.17 0.01 -0.04 1.99 2.09 1z8sA2 GLU 510 HG2 -0.04 0.00 0.07 -0.04 2.34 2.33 1z8sA2 GLU 510 HG3 -0.01 -0.12 0.13 -0.04 2.34 2.30 1z8sA2 ALA 511 H -0.05 0.01 0.03 -0.55 8.40 7.84 1z8sA2 ALA 511 HA -0.77 0.14 0.59 -0.75 4.34 3.54 1z8sA2 ALA 511 HB3 -0.14 0.02 -0.06 -0.04 1.41 1.18 1z8sA2 ASP 512 H -0.50 0.33 0.05 -0.55 8.40 7.73 1z8sA2 ASP 512 HA -0.14 0.24 0.61 -0.75 4.63 4.59 1z8sA2 ASP 512 HB2 -0.03 0.19 0.11 -0.04 2.71 2.94 1z8sA2 ASP 512 HB3 0.04 -0.20 0.12 -0.04 2.70 2.62 1z8sA2 PRO 513 HA -0.08 -0.00 0.37 -0.51 4.44 4.22 1z8sA2 PRO 513 HB2 -0.02 -0.03 0.02 -0.04 2.28 2.21 1z8sA2 PRO 513 HB3 -0.04 0.15 0.21 -0.04 2.02 2.29 1z8sA2 PRO 513 HG2 -0.03 -0.12 0.15 -0.04 2.03 1.99 1z8sA2 PRO 513 HG3 -0.04 0.31 0.26 -0.04 2.03 2.52 1z8sA2 PRO 513 HD2 -0.07 -0.03 0.34 -0.04 3.68 3.87 1z8sA2 PRO 513 HD3 -0.10 0.53 0.34 -0.04 3.65 4.38 1z8sA2 GLY 514 H -0.02 0.16 -0.24 -0.55 8.43 7.78 1z8sA2 GLY 514 HA2 0.01 0.09 0.35 -0.51 4.01 3.95 1z8sA2 GLY 514 HA3 0.02 0.05 0.26 -0.51 4.01 3.83 1z8sA2 ALA 515 H 0.07 0.11 -0.20 -0.55 8.40 7.83 1z8sA2 ALA 515 HA 0.06 0.16 0.51 -0.75 4.34 4.32 1z8sA2 ALA 515 HB3 0.20 0.01 0.01 -0.04 1.41 1.58 1z8sA2 LEU 516 H 0.09 0.27 -0.27 -0.55 8.37 7.91 1z8sA2 LEU 516 HA 0.21 0.09 0.38 -0.75 4.35 4.27 1z8sA2 LEU 516 HB2 -0.31 0.06 -0.09 -0.04 1.64 1.26 1z8sA2 LEU 516 HB3 -0.08 -0.09 0.03 -0.04 1.64 1.46 1z8sA2 LEU 516 HG 0.22 -0.03 -0.14 -0.04 1.64 1.65 1z8sA2 LEU 516 HD13 -0.20 -0.01 -0.31 -0.04 0.93 0.36 1z8sA2 LEU 516 HD23 0.19 -0.01 -0.33 -0.04 0.89 0.70 1z8sA2 ILE 517 H 0.01 0.59 0.08 -0.55 8.25 8.38 1z8sA2 ILE 517 HA 0.07 -0.06 0.32 -0.75 4.18 3.75 1z8sA2 ILE 517 HB 0.02 0.10 -0.00 -0.04 1.89 1.97 1z8sA2 ILE 517 HG12 0.01 0.07 0.13 -0.04 1.49 1.66 1z8sA2 ILE 517 HG13 0.02 0.02 -0.13 -0.04 1.21 1.08 1z8sA2 ILE 517 HG23 0.04 -0.07 -0.09 -0.04 0.93 0.77 1z8sA2 ILE 517 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.79 1z8sA2 SER 518 H 0.01 0.22 -0.79 -0.55 8.46 7.35 1z8sA2 SER 518 HA -0.00 0.07 0.66 -0.75 4.49 4.46 1z8sA2 SER 518 HB2 0.01 0.27 0.14 -0.04 3.95 4.33 1z8sA2 SER 518 HB3 -0.00 -0.04 0.18 -0.04 3.93 4.04 1z8sA2 ARG 519 H -0.08 0.08 -0.33 -0.55 8.46 7.58 1z8sA2 ARG 519 HA -0.07 0.15 0.76 -0.75 4.34 4.42 1z8sA2 ARG 519 HB2 -0.42 -0.03 -0.01 -0.04 1.90 1.39 1z8sA2 ARG 519 HB3 -0.19 -0.10 0.00 -0.04 1.80 1.48 1z8sA2 ARG 519 HG2 -0.06 0.06 -0.10 -0.04 1.67 1.53 1z8sA2 ARG 519 HG3 -0.08 0.08 -0.36 -0.04 1.67 1.27 1z8sA2 ARG 519 HD2 0.04 0.01 -0.11 -0.04 3.22 3.13 1z8sA2 ARG 519 HD3 -0.16 -0.10 -0.02 -0.04 3.22 2.90 1z8sA2 ILE 520 H -0.13 0.06 0.04 -0.55 8.25 7.67 1z8sA2 ILE 520 HA 0.02 0.08 0.34 -0.75 4.18 3.87 1z8sA2 ILE 520 HB 0.09 -0.13 -0.16 -0.04 1.89 1.64 1z8sA2 ILE 520 HG12 0.48 -0.02 -0.03 -0.04 1.49 1.88 1z8sA2 ILE 520 HG13 -0.17 0.06 0.04 -0.04 1.21 1.10 1z8sA2 ILE 520 HG23 0.19 -0.04 0.05 -0.04 0.93 1.09 1z8sA2 ILE 520 HD13 0.09 0.03 -0.08 -0.04 0.88 0.88 1z8sA2 PRO 521 HA 0.01 0.17 0.38 -0.51 4.44 4.49 1z8sA2 PRO 521 HB2 0.02 -0.21 0.15 -0.04 2.28 2.20 1z8sA2 PRO 521 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 1z8sA2 PRO 521 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 1z8sA2 PRO 521 HG3 0.02 0.14 0.10 -0.04 2.03 2.26 1z8sA2 PRO 521 HD2 0.07 -0.08 0.18 -0.04 3.68 3.81 1z8sA2 PRO 521 HD3 0.06 0.22 0.19 -0.04 3.65 4.08 1z8sA2 GLY 522 H 0.04 -0.09 -0.08 -0.55 8.43 7.75 1z8sA2 GLY 522 HA2 0.02 0.30 0.59 -0.51 4.01 4.42 1z8sA2 GLY 522 HA3 0.02 0.07 0.30 -0.51 4.01 3.89 1z8sA2 GLU 523 H 0.03 0.18 0.14 -0.55 8.60 8.41 1z8sA2 GLU 523 HA 0.05 0.14 0.39 -0.75 4.29 4.11 1z8sA2 GLU 523 HB2 0.07 0.06 0.06 -0.04 2.09 2.23 1z8sA2 GLU 523 HB3 0.03 0.08 0.16 -0.04 1.99 2.22 1z8sA2 GLU 523 HG2 0.02 -0.04 0.12 -0.04 2.34 2.41 1z8sA2 GLU 523 HG3 0.05 -0.02 -0.04 -0.04 2.34 2.29 1z8sA2 LEU 524 H 0.07 0.00 -0.31 -0.55 8.37 7.60 1z8sA2 LEU 524 HA 0.14 0.04 0.43 -0.75 4.35 4.21 1z8sA2 LEU 524 HB2 0.13 -0.12 0.04 -0.04 1.64 1.64 1z8sA2 LEU 524 HB3 0.18 0.15 -0.09 -0.04 1.64 1.84 1z8sA2 LEU 524 HG 0.15 -0.22 -0.36 -0.04 1.64 1.17 1z8sA2 LEU 524 HD13 0.27 0.05 -0.01 -0.04 0.93 1.19 1z8sA2 LEU 524 HD23 0.22 -0.02 -0.03 -0.04 0.89 1.02 1z8sA2 GLN 525 H 0.06 0.42 -0.47 -0.55 8.47 7.93 1z8sA2 GLN 525 HA 0.05 0.20 0.44 -0.75 4.36 4.29 1z8sA2 GLN 525 HB2 0.03 0.20 0.19 -0.04 2.15 2.53 1z8sA2 GLN 525 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.96 1z8sA2 GLN 525 HG2 0.03 -0.12 -0.09 -0.04 2.40 2.18 1z8sA2 GLN 525 HG3 0.03 -0.02 -0.12 -0.04 2.39 2.23 1z8sA2 GLN 525 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1z8sA2 GLN 525 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.59 1z8sA2 PRO 526 HA 0.03 0.09 0.38 -0.51 4.44 4.43 1z8sA2 PRO 526 HB2 0.03 0.03 -0.05 -0.04 2.28 2.25 1z8sA2 PRO 526 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 1z8sA2 PRO 526 HG2 0.04 0.12 0.15 -0.04 2.03 2.30 1z8sA2 PRO 526 HG3 0.03 0.00 0.04 -0.04 2.03 2.06 1z8sA2 PRO 526 HD2 0.05 0.09 -0.03 -0.04 3.68 3.75 1z8sA2 PRO 526 HD3 0.03 0.12 0.11 -0.04 3.65 3.87 1z8sA2 LEU 527 H 0.06 0.41 -0.21 -0.55 8.37 8.09 1z8sA2 LEU 527 HA 0.03 0.05 0.37 -0.75 4.35 4.05 1z8sA2 LEU 527 HB2 0.08 0.14 0.12 -0.04 1.64 1.93 1z8sA2 LEU 527 HB3 0.09 -0.06 0.11 -0.04 1.64 1.74 1z8sA2 LEU 527 HG -0.01 0.02 -0.02 -0.04 1.64 1.58 1z8sA2 LEU 527 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1z8sA2 LEU 527 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.66 1z8sA2 ALA 528 H 0.08 0.65 -0.07 -0.55 8.40 8.51 1z8sA2 ALA 528 HA 0.06 -0.03 0.35 -0.75 4.34 3.97 1z8sA2 ALA 528 HB3 0.11 -0.00 0.14 -0.04 1.41 1.62 1z8sA2 SER 529 H 0.05 0.70 -0.12 -0.55 8.46 8.54 1z8sA2 SER 529 HA 0.02 0.01 0.36 -0.75 4.49 4.13 1z8sA2 SER 529 HB2 0.03 0.15 0.11 -0.04 3.95 4.20 1z8sA2 SER 529 HB3 0.02 -0.02 0.12 -0.04 3.93 4.01 1z8sA2 GLU 530 H 0.03 0.60 -0.25 -0.55 8.60 8.43 1z8sA2 GLU 530 HA 0.02 0.04 0.45 -0.75 4.29 4.05 1z8sA2 GLU 530 HB2 0.02 0.17 0.17 -0.04 2.09 2.41 1z8sA2 GLU 530 HB3 0.02 -0.08 0.00 -0.04 1.99 1.88 1z8sA2 GLU 530 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1z8sA2 GLU 530 HG3 0.02 -0.07 0.00 -0.04 2.34 2.24 1z8sA2 LEU 531 H 0.03 0.46 -0.33 -0.55 8.37 7.98 1z8sA2 LEU 531 HA 0.02 -0.09 0.45 -0.75 4.35 3.99 1z8sA2 LEU 531 HB2 0.03 0.14 0.20 -0.04 1.64 1.97 1z8sA2 LEU 531 HB3 0.03 -0.05 -0.11 -0.04 1.64 1.46 1z8sA2 LEU 531 HG 0.02 -0.10 -0.02 -0.04 1.64 1.50 1z8sA2 LEU 531 HD13 0.00 -0.05 -0.08 -0.04 0.93 0.76 1z8sA2 LEU 531 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1z8sA2 SER 532 H 0.02 0.39 -0.60 -0.55 8.46 7.72 1z8sA2 SER 532 HA 0.01 0.02 0.29 -0.75 4.49 4.05 1z8sA2 SER 532 HB2 0.01 0.15 0.16 -0.04 3.95 4.22 1z8sA2 SER 532 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.83 1z8sA2 LEU 533 H 0.01 0.25 -0.83 -0.55 8.37 7.25 1z8sA2 LEU 533 HA -0.00 0.04 0.42 -0.75 4.35 4.05 1z8sA2 LEU 533 HB2 -0.01 0.06 -0.38 -0.04 1.64 1.28 1z8sA2 LEU 533 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 1z8sA2 LEU 533 HG -0.01 -0.03 -0.05 -0.04 1.64 1.51 1z8sA2 LEU 533 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.76 1z8sA2 LEU 533 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.73 1z8sA2 LEU 534 H 0.03 0.40 0.01 -0.55 8.37 8.26 1z8sA2 LEU 534 HA 0.02 0.16 0.55 -0.75 4.35 4.33 1z8sA2 LEU 534 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 1z8sA2 LEU 534 HB3 0.03 0.03 0.17 -0.04 1.64 1.82 1z8sA2 LEU 534 HG 0.09 -0.10 0.02 -0.04 1.64 1.61 1z8sA2 LEU 534 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 1z8sA2 LEU 534 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 1z8sA2 LEU 535 H 0.06 0.10 -0.19 -0.55 8.37 7.80 1z8sA2 LEU 535 HA 0.03 0.20 0.57 -0.75 4.35 4.40 1z8sA2 LEU 535 HB2 0.07 0.13 -0.05 -0.04 1.64 1.75 1z8sA2 LEU 535 HB3 0.16 -0.05 0.03 -0.04 1.64 1.74 1z8sA2 LEU 535 HG 0.23 -0.07 0.16 -0.04 1.64 1.92 1z8sA2 LEU 535 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 1z8sA2 LEU 535 HD23 0.10 -0.00 0.01 -0.04 0.89 0.96 1z8sA2 ILE 536 H -0.02 0.33 -0.11 -0.55 8.25 7.91 1z8sA2 ILE 536 HA -0.19 0.02 0.60 -0.75 4.18 3.86 1z8sA2 ILE 536 HB -0.27 -0.23 0.23 -0.04 1.89 1.58 1z8sA2 ILE 536 HG12 -0.04 -0.09 -0.13 -0.04 1.49 1.19 1z8sA2 ILE 536 HG13 -0.07 0.06 -0.03 -0.04 1.21 1.12 1z8sA2 ILE 536 HG23 -0.09 0.05 -0.55 -0.04 0.93 0.29 1z8sA2 ILE 536 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.79 1z8sA2 ALA 537 H -0.12 0.09 0.21 -0.55 8.40 8.03 1z8sA2 ALA 537 HA -0.04 0.28 0.60 -0.75 4.34 4.43 1z8sA2 ALA 537 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 1z8sA2 ASP 538 H -0.03 0.21 0.16 -0.55 8.40 8.19 1z8sA2 ASP 538 HA -0.03 0.16 0.42 -0.75 4.63 4.43 1z8sA2 ASP 538 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 1z8sA2 ASP 538 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 1z8sA2 ASP 539 H -0.04 -0.07 -0.56 -0.55 8.40 7.17 1z8sA2 ASP 539 HA -0.03 0.22 0.85 -0.75 4.63 4.91 1z8sA2 ASP 539 HB2 -0.03 -0.04 -0.10 -0.04 2.71 2.50 1z8sA2 ASP 539 HB3 -0.03 0.04 0.07 -0.04 2.70 2.74 1z8sA2 VAL 540 H -0.08 0.36 -0.14 -0.55 8.24 7.84 1z8sA2 VAL 540 HA -0.23 -0.05 0.48 -0.75 4.13 3.57 1z8sA2 VAL 540 HB -0.07 0.26 0.02 -0.04 2.12 2.29 1z8sA2 VAL 540 HG13 -0.32 -0.04 -0.13 -0.04 0.97 0.44 1z8sA2 VAL 540 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.83 1z8sA2 SER 541 H -0.61 0.26 0.13 -0.55 8.46 7.69 1z8sA2 SER 541 HA -0.06 0.17 0.73 -0.75 4.49 4.58 1z8sA2 SER 541 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 1z8sA2 SER 541 HB3 -0.11 0.08 0.05 -0.04 3.93 3.90 1z8sA2 GLU 542 H -0.02 0.55 -0.10 -0.55 8.60 8.49 1z8sA2 GLU 542 HA 0.08 0.06 0.32 -0.75 4.29 4.00 1z8sA2 GLU 542 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 1z8sA2 GLU 542 HB3 0.01 0.18 0.12 -0.04 1.99 2.26 1z8sA2 GLU 542 HG2 0.02 -0.22 0.08 -0.04 2.34 2.18 1z8sA2 GLU 542 HG3 0.02 0.02 -0.17 -0.04 2.34 2.17 1z8sA2 GLN 543 H 0.04 0.13 -0.21 -0.55 8.47 7.88 1z8sA2 GLN 543 HA 0.04 0.09 0.36 -0.75 4.36 4.10 1z8sA2 GLN 543 HB2 0.03 0.01 0.09 -0.04 2.15 2.23 1z8sA2 GLN 543 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 1z8sA2 GLN 543 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 1z8sA2 GLN 543 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 1z8sA2 GLN 543 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1z8sA2 GLN 543 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 1z8sA2 GLU 544 H 0.13 0.12 -0.24 -0.55 8.60 8.06 1z8sA2 GLU 544 HA 0.09 0.06 0.39 -0.75 4.29 4.08 1z8sA2 GLU 544 HB2 0.56 0.15 0.10 -0.04 2.09 2.86 1z8sA2 GLU 544 HB3 0.24 0.00 0.05 -0.04 1.99 2.24 1z8sA2 GLU 544 HG2 0.10 -0.14 0.04 -0.04 2.34 2.30 1z8sA2 GLU 544 HG3 0.15 0.03 0.06 -0.04 2.34 2.55 1z8sA2 LEU 545 H 0.29 0.37 -0.29 -0.55 8.37 8.19 1z8sA2 LEU 545 HA 0.18 0.00 0.34 -0.75 4.35 4.12 1z8sA2 LEU 545 HB2 0.21 -0.06 0.04 -0.04 1.64 1.78 1z8sA2 LEU 545 HB3 0.11 0.16 0.20 -0.04 1.64 2.06 1z8sA2 LEU 545 HG 0.03 -0.00 -0.09 -0.04 1.64 1.54 1z8sA2 LEU 545 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.77 1z8sA2 LEU 545 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 1z8sA2 GLU 546 H 0.11 0.61 -0.07 -0.55 8.60 8.70 1z8sA2 GLU 546 HA 0.06 0.01 0.40 -0.75 4.29 4.01 1z8sA2 GLU 546 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 1z8sA2 GLU 546 HB3 0.04 -0.00 0.14 -0.04 1.99 2.13 1z8sA2 GLU 546 HG2 0.03 0.15 0.06 -0.04 2.34 2.53 1z8sA2 GLU 546 HG3 -0.00 -0.07 -0.09 -0.04 2.34 2.14 1z8sA2 ASP 547 H 0.08 0.27 -0.53 -0.55 8.40 7.68 1z8sA2 ASP 547 HA -0.11 0.01 0.41 -0.75 4.63 4.19 1z8sA2 ASP 547 HB2 -0.00 -0.00 0.25 -0.04 2.71 2.91 1z8sA2 ASP 547 HB3 -0.12 -0.04 -0.00 -0.04 2.70 2.50 1z8sA2 TYR 548 H 0.25 0.43 -0.26 -0.55 8.29 8.15 1z8sA2 TYR 548 HA 0.03 -0.01 0.45 -0.75 4.56 4.28 1z8sA2 TYR 548 HB2 -0.06 0.19 0.24 -0.04 3.06 3.39 1z8sA2 TYR 548 HB3 -0.06 -0.02 -0.08 -0.04 2.98 2.77 1z8sA2 TYR 548 HD2 -0.09 0.12 -0.19 -0.04 7.15 6.95 1z8sA2 TYR 548 HE2 -0.07 -0.11 -0.15 -0.04 6.85 6.49 1z8sA2 ILE 549 H 0.15 0.44 0.05 -0.55 8.25 8.35 1z8sA2 ILE 549 HA 0.06 0.07 0.36 -0.75 4.18 3.91 1z8sA2 ILE 549 HB 0.05 -0.05 -0.07 -0.04 1.89 1.78 1z8sA2 ILE 549 HG12 0.07 0.08 0.14 -0.04 1.49 1.74 1z8sA2 ILE 549 HG13 0.05 -0.04 -0.01 -0.04 1.21 1.16 1z8sA2 ILE 549 HG23 0.03 0.03 -0.06 -0.04 0.93 0.88 1z8sA2 ILE 549 HD13 0.04 0.00 -0.05 -0.04 0.88 0.84 1z8sA2 ARG 550 H 0.03 0.40 -0.32 -0.55 8.46 8.01 1z8sA2 ARG 550 HA 0.03 -0.09 0.40 -0.75 4.34 3.92 1z8sA2 ARG 550 HB2 -0.05 -0.01 0.10 -0.04 1.90 1.89 1z8sA2 ARG 550 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.76 1z8sA2 ARG 550 HG2 -0.14 -0.08 0.03 -0.04 1.67 1.43 1z8sA2 ARG 550 HG3 -0.17 0.10 0.04 -0.04 1.67 1.60 1z8sA2 ARG 550 HD2 -0.34 0.14 -0.48 -0.04 3.22 2.50 1z8sA2 ARG 550 HD3 -0.22 -0.06 -0.04 -0.04 3.22 2.85 1z8sA2 HIS 551 H 0.01 0.24 -0.39 -0.55 8.41 7.72 1z8sA2 HIS 551 HA -0.06 0.07 0.54 -0.75 4.63 4.42 1z8sA2 HIS 551 HB2 -0.10 0.25 0.37 -0.04 3.26 3.75 1z8sA2 HIS 551 HB3 -0.12 -0.10 0.05 -0.04 3.20 2.99 1z8sA2 HIS 551 HD2 -0.18 -0.03 0.01 -0.04 6.97 6.73 1z8sA2 HIS 551 HE1 -0.08 -0.01 0.04 -0.04 7.75 7.65 1z8sA2 VAL 552 H 0.09 0.77 0.13 -0.55 8.24 8.69 1z8sA2 VAL 552 HA 0.02 0.17 0.44 -0.75 4.13 4.01 1z8sA2 VAL 552 HB 0.05 0.03 0.10 -0.04 2.12 2.26 1z8sA2 VAL 552 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.89 1z8sA2 VAL 552 HG23 0.08 -0.04 -0.09 -0.04 0.95 0.87 1z8sA2 LEU 553 H 0.04 0.56 -0.09 -0.55 8.37 8.34 1z8sA2 LEU 553 HA 0.01 -0.05 0.39 -0.75 4.35 3.94 1z8sA2 LEU 553 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 1z8sA2 LEU 553 HB3 0.04 0.08 0.16 -0.04 1.64 1.87 1z8sA2 LEU 553 HG -0.00 -0.01 -0.12 -0.04 1.64 1.47 1z8sA2 LEU 553 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1z8sA2 LEU 553 HD23 0.06 -0.05 -0.11 -0.04 0.89 0.75 1z8sA2 ASN 554 H 0.03 0.50 -0.13 -0.55 8.53 8.39 1z8sA2 ASN 554 HA 0.02 -0.00 0.27 -0.75 4.76 4.29 1z8sA2 ASN 554 HB2 0.02 0.03 -0.46 -0.04 2.88 2.43 1z8sA2 ASN 554 HB3 0.03 -0.12 0.10 -0.04 2.79 2.76 1z8sA2 ASN 554 HD21 0.03 0.32 0.19 -0.04 7.03 7.53 1z8sA2 ASN 554 HD22 0.04 -0.19 0.10 -0.04 7.74 7.64 1z8sA2 ARG 555 H 0.03 0.05 0.15 -0.55 8.46 8.13 1z8sA2 ARG 555 HA 0.02 0.04 0.49 -0.75 4.34 4.14 1z8sA2 ARG 555 HB2 0.02 -0.03 0.21 -0.04 1.90 2.06 1z8sA2 ARG 555 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 1z8sA2 ARG 555 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 1z8sA2 ARG 555 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 1z8sA2 ARG 555 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1z8sA2 ARG 555 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 1z8sA2 PRO 556 HA 0.04 0.07 0.33 -0.51 4.44 4.36 1z8sA2 PRO 556 HB2 0.14 -0.15 -0.05 -0.04 2.28 2.18 1z8sA2 PRO 556 HB3 0.10 0.08 0.11 -0.04 2.02 2.27 1z8sA2 PRO 556 HG2 0.06 0.04 -0.05 -0.04 2.03 2.04 1z8sA2 PRO 556 HG3 0.06 0.08 0.05 -0.04 2.03 2.18 1z8sA2 PRO 556 HD2 0.04 -0.09 0.18 -0.04 3.68 3.77 1z8sA2 PRO 556 HD3 0.04 0.15 0.15 -0.04 3.65 3.94 1z8sA2 LYS 557 H 0.03 0.17 0.10 -0.55 8.42 8.17 1z8sA2 LYS 557 HA 0.02 0.30 0.91 -0.75 4.32 4.80 1z8sA2 LYS 557 HB2 -0.04 0.02 0.15 -0.04 1.87 1.96 1z8sA2 LYS 557 HB3 -0.03 -0.08 0.20 -0.04 1.79 1.84 1z8sA2 LYS 557 HG2 -0.01 0.01 -0.13 -0.04 1.46 1.29 1z8sA2 LYS 557 HG3 -0.03 0.00 -0.01 -0.04 1.46 1.38 1z8sA2 LYS 557 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1z8sA2 LYS 557 HD3 -0.05 -0.12 0.03 -0.04 1.68 1.50 1z8sA2 LYS 557 HE2 -0.10 -0.09 -0.01 -0.04 2.99 2.75 1z8sA2 LYS 557 HE3 -0.02 0.31 -0.28 -0.04 2.99 2.96 1z8sA2 TRP 558 H 0.23 0.25 -0.35 -0.55 7.97 7.55 1z8sA2 TRP 558 HA -0.01 0.11 0.43 -0.75 4.62 4.40 1z8sA2 TRP 558 HB2 -0.01 0.04 0.07 -0.04 3.23 3.28 1z8sA2 TRP 558 HB3 -0.01 0.05 0.02 -0.04 3.23 3.24 1z8sA2 TRP 558 HD1 -0.00 0.02 -0.00 -0.04 7.22 7.19 1z8sA2 TRP 558 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.16 1z8sA2 TRP 558 HE3 -0.01 -0.05 -0.46 -0.04 7.59 7.03 1z8sA2 TRP 558 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.39 1z8sA2 TRP 558 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.01 1z8sA2 TRP 558 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 1z8sA2 LEU 559 H 0.27 0.25 -0.08 -0.55 8.37 8.27 1z8sA2 LEU 559 HA 0.29 0.08 0.38 -0.75 4.35 4.35 1z8sA2 LEU 559 HB2 0.10 0.08 -0.08 -0.04 1.64 1.69 1z8sA2 LEU 559 HB3 0.09 -0.02 -0.09 -0.04 1.64 1.58 1z8sA2 LEU 559 HG 0.05 0.20 -0.02 -0.04 1.64 1.83 1z8sA2 LEU 559 HD13 0.05 0.01 0.05 -0.04 0.93 1.00 1z8sA2 LEU 559 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 1z8sA2 MET 560 H 0.08 0.08 -0.67 -0.55 8.47 7.41 1z8sA2 MET 560 HA 0.01 0.07 0.39 -0.75 4.52 4.24 1z8sA2 MET 560 HB2 -0.02 0.04 0.11 -0.04 2.15 2.23 1z8sA2 MET 560 HB3 -0.02 0.28 0.16 -0.04 2.03 2.40 1z8sA2 MET 560 HG2 -0.04 0.03 -0.04 -0.04 2.63 2.54 1z8sA2 MET 560 HG3 -0.03 -0.10 -0.03 -0.04 2.56 2.36 1z8sA2 MET 560 HE3 -0.04 -0.00 -0.11 -0.04 2.10 1.91 1z8sA2 LEU 561 H -0.04 0.50 -0.15 -0.55 8.37 8.13 1z8sA2 LEU 561 HA -0.08 0.00 0.45 -0.75 4.35 3.97 1z8sA2 LEU 561 HB2 -0.23 0.09 0.16 -0.04 1.64 1.62 1z8sA2 LEU 561 HB3 -0.35 0.12 0.08 -0.04 1.64 1.45 1z8sA2 LEU 561 HG -0.27 0.04 -0.00 -0.04 1.64 1.37 1z8sA2 LEU 561 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.60 1z8sA2 LEU 561 HD23 -0.11 -0.01 0.06 -0.04 0.89 0.79 1z8sA2 LYS 562 H 0.08 0.36 -0.32 -0.55 8.42 7.98 1z8sA2 LYS 562 HA 0.08 0.03 0.40 -0.75 4.32 4.08 1z8sA2 LYS 562 HB2 0.33 0.03 0.12 -0.04 1.87 2.30 1z8sA2 LYS 562 HB3 0.14 0.17 0.17 -0.04 1.79 2.22 1z8sA2 LYS 562 HG2 0.14 -0.05 0.05 -0.04 1.46 1.56 1z8sA2 LYS 562 HG3 0.17 0.03 0.00 -0.04 1.46 1.62 1z8sA2 LYS 562 HD2 0.07 0.04 -0.07 -0.04 1.69 1.69 1z8sA2 LYS 562 HD3 0.06 -0.04 -0.41 -0.04 1.68 1.25 1z8sA2 LYS 562 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 1z8sA2 LYS 562 HE3 0.04 0.02 -0.06 -0.04 2.99 2.94 1z8sA2 VAL 563 H 0.05 0.58 -0.18 -0.55 8.24 8.13 1z8sA2 VAL 563 HA 0.03 0.01 0.39 -0.75 4.13 3.81 1z8sA2 VAL 563 HB 0.02 0.29 0.23 -0.04 2.12 2.61 1z8sA2 VAL 563 HG13 0.02 -0.04 -0.02 -0.04 0.97 0.89 1z8sA2 VAL 563 HG23 0.04 -0.01 0.08 -0.04 0.95 1.03 1z8sA2 LYS 564 H -0.00 0.42 -0.31 -0.55 8.42 7.97 1z8sA2 LYS 564 HA -0.01 -0.07 0.45 -0.75 4.32 3.93 1z8sA2 LYS 564 HB2 -0.04 0.22 0.21 -0.04 1.87 2.21 1z8sA2 LYS 564 HB3 -0.03 -0.11 0.05 -0.04 1.79 1.66 1z8sA2 LYS 564 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 1z8sA2 LYS 564 HG3 -0.03 0.25 -0.04 -0.04 1.46 1.60 1z8sA2 LYS 564 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.52 1z8sA2 LYS 564 HD3 -0.03 -0.08 -0.10 -0.04 1.68 1.43 1z8sA2 LYS 564 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 1z8sA2 LYS 564 HE3 -0.05 -0.00 -0.08 -0.04 2.99 2.82 1z8sA2 GLU 565 H -0.01 0.65 -0.19 -0.55 8.60 8.51 1z8sA2 GLU 565 HA -0.01 -0.05 0.35 -0.75 4.29 3.82 1z8sA2 GLU 565 HB2 0.02 0.10 0.29 -0.04 2.09 2.45 1z8sA2 GLU 565 HB3 0.02 -0.01 -0.03 -0.04 1.99 1.94 1z8sA2 GLU 565 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1z8sA2 GLU 565 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 1z8sA2 GLN 566 H 0.01 0.43 -0.29 -0.55 8.47 8.08 1z8sA2 GLN 566 HA 0.01 0.07 0.50 -0.75 4.36 4.19 1z8sA2 GLN 566 HB2 0.01 0.12 0.18 -0.04 2.15 2.42 1z8sA2 GLN 566 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 1z8sA2 GLN 566 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 1z8sA2 GLN 566 HG3 0.02 0.11 0.03 -0.04 2.39 2.52 1z8sA2 GLN 566 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 1z8sA2 GLN 566 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1z8sA2 GLU 567 H 0.01 0.49 0.06 -0.55 8.60 8.61 1z8sA2 GLU 567 HA 0.01 0.07 0.51 -0.75 4.29 4.12 1z8sA2 GLU 567 HB2 0.00 0.01 0.17 -0.04 2.09 2.23 1z8sA2 GLU 567 HB3 0.00 -0.04 0.02 -0.04 1.99 1.94 1z8sA2 GLU 567 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 1z8sA2 GLU 567 HG3 0.01 0.16 0.09 -0.04 2.34 2.55 1z8sA2 LYS 568 H -0.00 0.66 0.12 -0.55 8.42 8.65 1z8sA2 LYS 568 HA -0.00 -0.08 0.38 -0.75 4.32 3.86 1z8sA2 LYS 568 HB2 -0.01 0.11 -0.02 -0.04 1.87 1.91 1z8sA2 LYS 568 HB3 -0.01 -0.08 -0.03 -0.04 1.79 1.62 1z8sA2 LYS 568 HG2 -0.01 -0.03 0.25 -0.04 1.46 1.63 1z8sA2 LYS 568 HG3 -0.03 -0.07 -0.07 -0.04 1.46 1.25 1z8sA2 LYS 568 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.59 1z8sA2 LYS 568 HD3 -0.01 -0.05 0.11 -0.04 1.68 1.69 1z8sA2 LYS 568 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.97 1z8sA2 LYS 568 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 1z8sA2 THR 569 H -0.00 0.40 -0.50 -0.55 8.28 7.63 1z8sA2 THR 569 HA -0.00 -0.02 0.40 -0.75 4.39 4.02 1z8sA2 THR 569 HB 0.00 0.23 0.28 -0.04 4.32 4.79 1z8sA2 THR 569 HG23 0.00 -0.04 -0.07 -0.04 1.22 1.07 1z8sA2 GLU 570 H 0.00 0.43 -0.29 -0.55 8.60 8.20 1z8sA2 GLU 570 HA 0.01 0.01 0.39 -0.75 4.29 3.95 1z8sA2 GLU 570 HB2 0.01 0.20 0.20 -0.04 2.09 2.45 1z8sA2 GLU 570 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 1z8sA2 GLU 570 HG2 0.01 -0.02 0.14 -0.04 2.34 2.42 1z8sA2 GLU 570 HG3 0.01 0.06 0.23 -0.04 2.34 2.60 1z8sA2 ALA 571 H 0.01 0.44 -0.38 -0.55 8.40 7.92 1z8sA2 ALA 571 HA 0.02 -0.02 0.49 -0.75 4.34 4.08 1z8sA2 ALA 571 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1z8sA2 GLU 572 H 0.00 0.39 -0.22 -0.55 8.60 8.22 1z8sA2 GLU 572 HA -0.00 -0.07 0.40 -0.75 4.29 3.86 1z8sA2 GLU 572 HB2 -0.00 0.05 0.30 -0.04 2.09 2.41 1z8sA2 GLU 572 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 1z8sA2 GLU 572 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 1z8sA2 GLU 572 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 1z8sA2 ARG 573 H 0.00 0.44 -0.15 -0.55 8.46 8.20 1z8sA2 ARG 573 HA -0.00 0.06 0.53 -0.75 4.34 4.18 1z8sA2 ARG 573 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 1z8sA2 ARG 573 HB3 0.00 -0.04 0.07 -0.04 1.80 1.79 1z8sA2 ARG 573 HG2 0.01 0.09 0.20 -0.04 1.67 1.93 1z8sA2 ARG 573 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 1z8sA2 ARG 573 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1z8sA2 ARG 573 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 1z8sA2 ARG 574 H 0.01 0.38 0.05 -0.55 8.46 8.35 1z8sA2 ARG 574 HA 0.00 0.18 0.93 -0.75 4.34 4.70 1z8sA2 ARG 574 HB2 0.02 0.06 0.05 -0.04 1.90 1.99 1z8sA2 ARG 574 HB3 0.02 -0.02 0.05 -0.04 1.80 1.82 1z8sA2 ARG 574 HG2 0.01 -0.10 -0.38 -0.04 1.67 1.16 1z8sA2 ARG 574 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1z8sA2 ARG 574 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1z8sA2 ARG 574 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1z8sA2 LYS 575 H 0.01 -0.04 0.24 -0.55 8.42 8.07 1z8sA2 LYS 575 HA 0.02 -0.13 0.47 -0.75 4.32 3.92 1z8sA2 LYS 575 HB2 0.01 0.22 0.04 -0.04 1.87 2.10 1z8sA2 LYS 575 HB3 0.01 -0.40 -0.21 -0.04 1.79 1.16 1z8sA2 LYS 575 HG2 -0.00 -0.33 -0.03 -0.04 1.46 1.06 1z8sA2 LYS 575 HG3 0.00 0.21 -0.67 -0.04 1.46 0.96 1z8sA2 LYS 575 HD2 -0.02 0.30 -0.27 -0.04 1.69 1.66 1z8sA2 LYS 575 HD3 -0.02 -0.13 -0.16 -0.04 1.68 1.32 1z8sA2 LYS 575 HE2 -0.01 -0.17 -0.03 -0.04 2.99 2.73 1z8sA2 LYS 575 HE3 -0.01 0.18 -0.15 -0.04 2.99 2.97 1z8sA2 ASP 576 H 0.04 0.02 0.02 -0.55 8.40 7.92 1z8sA2 ASP 576 HA 0.06 0.14 0.41 -0.75 4.63 4.48 1z8sA2 ASP 576 HB2 0.06 0.08 0.04 -0.04 2.71 2.84 1z8sA2 ASP 576 HB3 0.04 -0.01 0.13 -0.04 2.70 2.81 1z8sA2 PHE 577 H 0.11 -0.18 -0.10 -0.55 8.34 7.62 1z8sA2 PHE 577 HA -0.00 0.21 0.30 -0.75 4.62 4.37 1z8sA2 PHE 577 HB2 -0.00 0.19 -0.29 -0.04 3.15 3.01 1z8sA2 PHE 577 HB3 -0.00 -0.09 -0.06 -0.04 3.06 2.86 1z8sA2 PHE 577 HD2 -0.00 0.05 0.03 -0.04 7.28 7.32 1z8sA2 PHE 577 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 1z8sA2 PHE 577 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27 1z8sA2 LEU 578 H 0.12 -0.00 0.15 -0.55 8.37 8.09 1z8sA2 LEU 578 HA -0.05 0.25 0.75 -0.75 4.35 4.56 1z8sA2 LEU 578 HB2 0.06 -0.08 0.17 -0.04 1.64 1.74 1z8sA2 LEU 578 HB3 0.02 0.03 0.01 -0.04 1.64 1.66 1z8sA2 LEU 578 HG 0.11 -0.01 -0.04 -0.04 1.64 1.66 1z8sA2 LEU 578 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 1z8sA2 LEU 578 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 1z8sA2 THR 579 H 0.03 -0.04 0.15 -0.55 8.28 7.87 1z8sA2 THR 579 HA -0.01 0.23 0.40 -0.75 4.39 4.26 1z8sA2 THR 579 HB -0.00 -0.23 0.02 -0.04 4.32 4.06 1z8sA2 THR 579 HG23 -0.01 0.05 0.15 -0.04 1.22 1.37 1z8sA2 ALA 580 H -0.00 0.40 0.13 -0.55 8.40 8.37 1z8sA2 ALA 580 HA 0.01 -0.08 0.49 -0.75 4.34 4.01 1z8sA2 ALA 580 HB3 -0.00 0.12 -0.03 -0.04 1.41 1.45 1z8sA2 ALA 581 H -0.00 0.08 -0.64 -0.55 8.40 7.30 1z8sA2 ALA 581 HA -0.01 0.09 0.30 -0.75 4.34 3.97 1z8sA2 ALA 581 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.41 1z8sA2 ARG 582 H 0.01 0.27 -0.38 -0.55 8.46 7.81 1z8sA2 ARG 582 HA -0.00 0.13 0.44 -0.75 4.34 4.16 1z8sA2 ARG 582 HB2 0.01 0.03 0.19 -0.04 1.90 2.09 1z8sA2 ARG 582 HB3 0.01 0.04 0.01 -0.04 1.80 1.81 1z8sA2 ARG 582 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 1z8sA2 ARG 582 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 1z8sA2 ARG 582 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 1z8sA2 ARG 582 HD3 0.02 -0.03 0.04 -0.04 3.22 3.20 1z8sA2 ILE 583 H 0.00 0.13 0.01 -0.55 8.25 7.84 1z8sA2 ILE 583 HA -0.01 0.08 0.48 -0.75 4.18 3.98 1z8sA2 ILE 583 HB 0.00 -0.07 0.21 -0.04 1.89 1.99 1z8sA2 ILE 583 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.47 1z8sA2 ILE 583 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 1z8sA2 ILE 583 HG23 -0.01 0.08 -0.03 -0.04 0.93 0.93 1z8sA2 ILE 583 HD13 0.00 0.00 -0.09 -0.04 0.88 0.76 1z8sA2 ALA 584 H -0.01 0.64 -0.17 -0.55 8.40 8.31 1z8sA2 ALA 584 HA -0.02 0.03 0.35 -0.75 4.34 3.95 1z8sA2 ALA 584 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.38 1z8sA2 LYS 585 H -0.01 0.45 -0.38 -0.55 8.42 7.93 1z8sA2 LYS 585 HA -0.02 0.02 0.42 -0.75 4.32 3.98 1z8sA2 LYS 585 HB2 -0.01 0.22 0.23 -0.04 1.87 2.27 1z8sA2 LYS 585 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1z8sA2 LYS 585 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1z8sA2 LYS 585 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.42 1z8sA2 LYS 585 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1z8sA2 LYS 585 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1z8sA2 LYS 585 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1z8sA2 LYS 585 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1z8sA2 GLU 586 H -0.02 0.28 -0.36 -0.55 8.60 7.96 1z8sA2 GLU 586 HA -0.02 0.03 0.39 -0.75 4.29 3.93 1z8sA2 GLU 586 HB2 -0.02 0.29 0.28 -0.04 2.09 2.60 1z8sA2 GLU 586 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 1z8sA2 GLU 586 HG2 -0.01 0.08 0.08 -0.04 2.34 2.45 1z8sA2 GLU 586 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1z8sA2 MET 587 H -0.03 0.45 -0.10 -0.55 8.47 8.25 1z8sA2 MET 587 HA -0.06 0.02 0.47 -0.75 4.52 4.20 1z8sA2 MET 587 HB2 -0.06 -0.00 -0.02 -0.04 2.15 2.03 1z8sA2 MET 587 HB3 -0.05 -0.01 0.07 -0.04 2.03 2.00 1z8sA2 MET 587 HG2 -0.03 0.30 0.23 -0.04 2.63 3.09 1z8sA2 MET 587 HG3 -0.04 -0.02 0.04 -0.04 2.56 2.51 1z8sA2 MET 587 HE3 -0.03 -0.04 -0.05 -0.04 2.10 1.95 1z8sA2 ILE 588 H -0.03 0.46 -0.14 -0.55 8.25 7.99 1z8sA2 ILE 588 HA -0.04 -0.00 0.35 -0.75 4.18 3.73 1z8sA2 ILE 588 HB -0.02 0.10 0.20 -0.04 1.89 2.13 1z8sA2 ILE 588 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.44 1z8sA2 ILE 588 HG13 -0.03 -0.04 0.05 -0.04 1.21 1.15 1z8sA2 ILE 588 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 1z8sA2 ILE 588 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 1z8sA2 GLU 589 H -0.03 0.33 -0.75 -0.55 8.60 7.60 1z8sA2 GLU 589 HA -0.03 0.02 0.51 -0.75 4.29 4.04 1z8sA2 GLU 589 HB2 -0.03 0.26 0.24 -0.04 2.09 2.51 1z8sA2 GLU 589 HB3 -0.03 -0.08 0.06 -0.04 1.99 1.89 1z8sA2 GLU 589 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.31 1z8sA2 GLU 589 HG3 -0.02 -0.11 -0.15 -0.04 2.34 2.02 1z8sA2 MET 590 H -0.05 0.48 0.08 -0.55 8.47 8.43 1z8sA2 MET 590 HA -0.06 -0.00 0.45 -0.75 4.52 4.15 1z8sA2 MET 590 HB2 -0.07 -0.02 0.15 -0.04 2.15 2.16 1z8sA2 MET 590 HB3 -0.10 0.12 0.21 -0.04 2.03 2.22 1z8sA2 MET 590 HG2 -0.10 -0.03 0.12 -0.04 2.63 2.58 1z8sA2 MET 590 HG3 -0.13 -0.09 0.06 -0.04 2.56 2.36 1z8sA2 MET 590 HE3 -0.15 0.04 -0.15 -0.04 2.10 1.80 1z8sA2 LYS 591 H -0.06 0.52 -0.35 -0.55 8.42 7.98 1z8sA2 LYS 591 HA -0.08 0.02 0.39 -0.75 4.32 3.90 1z8sA2 LYS 591 HB2 -0.05 0.23 0.14 -0.04 1.87 2.15 1z8sA2 LYS 591 HB3 -0.05 -0.03 -0.03 -0.04 1.79 1.65 1z8sA2 LYS 591 HG2 -0.06 -0.02 -0.02 -0.04 1.46 1.32 1z8sA2 LYS 591 HG3 -0.09 -0.04 -0.04 -0.04 1.46 1.25 1z8sA2 LYS 591 HD2 -0.06 0.02 -0.31 -0.04 1.69 1.30 1z8sA2 LYS 591 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 1z8sA2 LYS 591 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.81 1z8sA2 LYS 591 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 1z8sA2 LYS 592 H -0.04 0.35 -0.28 -0.55 8.42 7.90 1z8sA2 LYS 592 HA -0.03 -0.00 0.46 -0.75 4.32 3.99 1z8sA2 LYS 592 HB2 -0.03 0.09 0.23 -0.04 1.87 2.12 1z8sA2 LYS 592 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 1z8sA2 LYS 592 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1z8sA2 LYS 592 HG3 -0.02 -0.02 0.10 -0.04 1.46 1.48 1z8sA2 LYS 592 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1z8sA2 LYS 592 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.59 1z8sA2 LYS 592 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1z8sA2 LYS 592 HE3 -0.03 -0.01 -0.10 -0.04 2.99 2.81 1z8sA2 MET 593 H -0.04 0.36 -0.27 -0.55 8.47 7.96 1z8sA2 MET 593 HA -0.02 0.02 0.42 -0.75 4.52 4.18 1z8sA2 MET 593 HB2 -0.05 0.08 0.20 -0.04 2.15 2.35 1z8sA2 MET 593 HB3 -0.03 -0.05 0.05 -0.04 2.03 1.95 1z8sA2 MET 593 HG2 -0.03 -0.04 0.00 -0.04 2.63 2.53 1z8sA2 MET 593 HG3 -0.04 0.19 0.06 -0.04 2.56 2.73 1z8sA2 MET 593 HE3 -0.05 -0.01 0.06 -0.04 2.10 2.06 1z8sA2 LEU 594 H -0.05 0.42 -0.04 -0.55 8.37 8.16 1z8sA2 LEU 594 HA -0.01 0.02 0.56 -0.75 4.35 4.16 1z8sA2 LEU 594 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 1z8sA2 LEU 594 HB3 -0.05 -0.19 0.08 -0.04 1.64 1.44 1z8sA2 LEU 594 HG -0.07 0.16 0.19 -0.04 1.64 1.88 1z8sA2 LEU 594 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.77 1z8sA2 LEU 594 HD23 -0.16 -0.07 -0.05 -0.04 0.89 0.57 1z8sA2 SER 595 H -0.03 0.21 -0.35 -0.55 8.46 7.73 1z8sA2 SER 595 HA -0.02 -0.01 0.33 -0.75 4.49 4.04 1z8sA2 SER 595 HB2 -0.01 0.19 0.04 -0.04 3.95 4.13 1z8sA2 SER 595 HB3 -0.01 -0.18 0.16 -0.04 3.93 3.86 1z8sA2 SER 596 H -0.01 0.03 0.15 -0.55 8.46 8.09 1z8sA2 SER 596 HA -0.01 0.08 0.56 -0.75 4.49 4.37 1z8sA2 SER 596 HB2 -0.00 -0.08 0.11 -0.04 3.95 3.94 1z8sA2 SER 596 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1z8sA2 SER 597 H 0.01 0.04 0.07 -0.55 8.46 8.03 1z8sA2 SER 597 HA 0.01 0.23 0.59 -0.75 4.49 4.57 1z8sA2 SER 597 HB2 0.02 -0.02 0.06 -0.04 3.95 3.96 1z8sA2 SER 597 HB3 0.02 0.16 -0.10 -0.04 3.93 3.97