============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 15 1.040 87.545 48.269 69.580 -99.200 -91.000 TRP6 15 1.020 85.440 49.344 69.529 -99.200 -91.000 PHE 40 1.000 75.227 52.686 81.791 -99.200 -91.000 PHE 43 1.000 74.244 44.728 77.277 -99.200 -91.000 PHE 46 1.000 77.622 48.975 78.867 -99.200 -91.000 PHE 50 1.000 80.646 49.897 73.638 -99.200 -91.000 TRP 51 1.040 77.246 50.465 69.903 -99.200 -91.000 TRP6 51 1.020 79.329 49.844 68.975 -99.200 -91.000 PHE 64 1.000 83.779 52.249 64.078 -99.200 -91.000 PHE 92 1.000 81.031 45.726 63.825 -99.200 -91.000 HIS 95 0.900 79.368 36.383 73.778 -99.200 -91.000 HIS 96 0.900 76.311 40.802 78.533 -99.200 -91.000 TYR 100 0.840 73.859 46.887 83.526 -99.200 -91.000 HIS 113 0.900 76.376 37.492 69.769 -99.200 -91.000 HIS 117 0.900 75.734 33.085 72.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jazB1 PRO 450 HA 0.10 0.22 0.27 -0.51 4.44 4.52 2jazB1 PRO 450 HB2 0.03 -0.07 -0.04 -0.04 2.28 2.16 2jazB1 PRO 450 HB3 0.06 -0.02 0.15 -0.04 2.02 2.17 2jazB1 PRO 450 HG2 0.06 -0.05 0.10 -0.04 2.03 2.11 2jazB1 PRO 450 HG3 0.05 -0.05 0.07 -0.04 2.03 2.06 2jazB1 PRO 450 HD2 0.10 -0.07 0.09 -0.04 3.68 3.75 2jazB1 PRO 450 HD3 0.10 0.02 0.14 -0.04 3.65 3.87 2jazB1 GLY 451 H -0.19 0.44 0.24 -0.55 8.43 8.37 2jazB1 GLY 451 HA2 -0.04 0.04 0.37 -0.51 4.01 3.86 2jazB1 GLY 451 HA3 -0.07 0.07 0.38 -0.51 4.01 3.89 2jazB1 LYS 452 H -0.03 0.14 0.15 -0.55 8.42 8.12 2jazB1 LYS 452 HA -0.02 0.41 1.06 -0.75 4.32 5.02 2jazB1 LYS 452 HB2 0.01 -0.08 0.03 -0.04 1.87 1.79 2jazB1 LYS 452 HB3 0.02 0.05 -0.08 -0.04 1.79 1.74 2jazB1 LYS 452 HG2 -0.05 0.07 -0.30 -0.04 1.46 1.14 2jazB1 LYS 452 HG3 -0.03 -0.12 -0.17 -0.04 1.46 1.10 2jazB1 LYS 452 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.55 2jazB1 LYS 452 HD3 -0.01 0.11 -0.06 -0.04 1.68 1.67 2jazB1 LYS 452 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.83 2jazB1 LYS 452 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2jazB1 ALA 453 H 0.25 0.56 0.27 -0.55 8.40 8.94 2jazB1 ALA 453 HA 0.15 0.18 0.71 -0.75 4.34 4.63 2jazB1 ALA 453 HB3 0.40 0.07 0.07 -0.04 1.41 1.91 2jazB1 THR 454 H 0.07 0.53 0.42 -0.55 8.28 8.75 2jazB1 THR 454 HA 0.06 0.17 0.92 -0.75 4.39 4.80 2jazB1 THR 454 HB 0.04 -0.07 0.12 -0.04 4.32 4.36 2jazB1 THR 454 HG23 0.05 0.05 -0.21 -0.04 1.22 1.06 2jazB1 GLY 455 H 0.04 0.16 0.14 -0.55 8.43 8.22 2jazB1 GLY 455 HA2 0.02 0.01 0.38 -0.51 4.01 3.92 2jazB1 GLY 455 HA3 0.03 0.06 0.92 -0.51 4.01 4.52 2jazB1 LYS 456 H 0.02 0.06 0.17 -0.55 8.42 8.12 2jazB1 LYS 456 HA 0.02 0.23 0.83 -0.75 4.32 4.65 2jazB1 LYS 456 HB2 0.01 0.05 0.09 -0.04 1.87 1.99 2jazB1 LYS 456 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 2jazB1 LYS 456 HG2 0.02 -0.15 -0.12 -0.04 1.46 1.17 2jazB1 LYS 456 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 2jazB1 LYS 456 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2jazB1 LYS 456 HD3 0.02 0.11 -0.10 -0.04 1.68 1.67 2jazB1 LYS 456 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2jazB1 LYS 456 HE3 0.01 0.03 -0.04 -0.04 2.99 2.96 2jazB1 GLY 457 H 0.03 -0.15 0.02 -0.55 8.43 7.78 2jazB1 GLY 457 HA2 0.04 0.06 0.28 -0.51 4.01 3.88 2jazB1 GLY 457 HA3 0.03 0.17 0.26 -0.51 4.01 3.96 2jazB1 LYS 458 H 0.03 0.59 0.21 -0.55 8.42 8.70 2jazB1 LYS 458 HA 0.02 0.21 0.93 -0.75 4.32 4.73 2jazB1 LYS 458 HB2 0.06 -0.01 -0.03 -0.04 1.87 1.85 2jazB1 LYS 458 HB3 0.04 0.08 0.09 -0.04 1.79 1.95 2jazB1 LYS 458 HG2 0.03 0.06 -0.11 -0.04 1.46 1.40 2jazB1 LYS 458 HG3 0.04 -0.08 -0.26 -0.04 1.46 1.12 2jazB1 LYS 458 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2jazB1 LYS 458 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 2jazB1 LYS 458 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2jazB1 LYS 458 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2jazB1 PRO 459 HA -0.03 -0.06 0.62 -0.51 4.44 4.47 2jazB1 PRO 459 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 2jazB1 PRO 459 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2jazB1 PRO 459 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2jazB1 PRO 459 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 2jazB1 PRO 459 HD2 0.02 0.12 0.25 -0.04 3.68 4.03 2jazB1 PRO 459 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 2jazB1 VAL 460 H -0.05 0.16 0.28 -0.55 8.24 8.07 2jazB1 VAL 460 HA 0.06 0.19 0.85 -0.75 4.13 4.48 2jazB1 VAL 460 HB 0.12 -0.05 0.13 -0.04 2.12 2.27 2jazB1 VAL 460 HG13 0.02 0.06 -0.23 -0.04 0.97 0.78 2jazB1 VAL 460 HG23 -0.30 -0.01 0.02 -0.04 0.95 0.62 2jazB1 ASN 461 H 0.09 0.10 0.07 -0.55 8.53 8.24 2jazB1 ASN 461 HA 0.02 0.27 0.86 -0.75 4.76 5.15 2jazB1 ASN 461 HB2 0.03 -0.17 0.22 -0.04 2.88 2.92 2jazB1 ASN 461 HB3 0.03 0.10 0.03 -0.04 2.79 2.91 2jazB1 ASN 461 HD21 0.04 0.07 -0.03 -0.04 7.03 7.07 2jazB1 ASN 461 HD22 0.03 0.05 -0.01 -0.04 7.74 7.77 2jazB1 ASN 462 H 0.03 0.18 0.12 -0.55 8.53 8.31 2jazB1 ASN 462 HA 0.04 0.24 0.61 -0.75 4.76 4.89 2jazB1 ASN 462 HB2 0.01 0.09 0.19 -0.04 2.88 3.13 2jazB1 ASN 462 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 2jazB1 ASN 462 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 2jazB1 ASN 462 HD22 0.01 0.04 0.03 -0.04 7.74 7.77 2jazB1 LYS 463 H 0.07 0.00 -0.57 -0.55 8.42 7.37 2jazB1 LYS 463 HA 0.01 0.27 0.77 -0.75 4.32 4.62 2jazB1 LYS 463 HB2 0.04 -0.01 0.04 -0.04 1.87 1.89 2jazB1 LYS 463 HB3 0.01 -0.02 0.17 -0.04 1.79 1.91 2jazB1 LYS 463 HG2 0.02 -0.10 -0.31 -0.04 1.46 1.02 2jazB1 LYS 463 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 2jazB1 LYS 463 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 2jazB1 LYS 463 HD3 -0.01 0.28 0.11 -0.04 1.68 2.02 2jazB1 LYS 463 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2jazB1 LYS 463 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2jazB1 TRP 464 H 0.24 0.31 -0.18 -0.55 7.97 7.80 2jazB1 TRP 464 HA 0.00 0.00 0.35 -0.75 4.62 4.22 2jazB1 TRP 464 HB2 0.02 0.10 0.11 -0.04 3.23 3.41 2jazB1 TRP 464 HB3 0.01 -0.01 0.11 -0.04 3.23 3.29 2jazB1 TRP 464 HD1 0.02 -0.06 0.03 -0.04 7.22 7.17 2jazB1 TRP 464 HE1 0.05 0.56 -0.03 -0.04 10.20 10.74 2jazB1 TRP 464 HE3 0.28 0.01 -0.03 -0.04 7.59 7.81 2jazB1 TRP 464 HZ2 0.17 0.07 -0.08 -0.04 7.44 7.55 2jazB1 TRP 464 HZ3 0.32 0.03 -0.06 -0.04 7.13 7.37 2jazB1 TRP 464 HH2 -0.11 0.02 -0.08 -0.04 7.19 6.98 2jazB1 LEU 465 H -0.12 0.16 -0.11 -0.55 8.37 7.76 2jazB1 LEU 465 HA -0.52 0.19 0.68 -0.75 4.35 3.94 2jazB1 LEU 465 HB2 -0.38 0.05 0.00 -0.04 1.64 1.27 2jazB1 LEU 465 HB3 -0.54 -0.04 0.12 -0.04 1.64 1.14 2jazB1 LEU 465 HG -0.82 -0.01 -0.04 -0.04 1.64 0.73 2jazB1 LEU 465 HD13 -0.97 0.01 -0.06 -0.04 0.93 -0.12 2jazB1 LEU 465 HD23 -1.70 0.02 -0.12 -0.04 0.89 -0.94 2jazB1 ASN 466 H -0.05 0.49 -0.51 -0.55 8.53 7.91 2jazB1 ASN 466 HA -0.02 0.02 0.30 -0.75 4.76 4.30 2jazB1 ASN 466 HB2 -0.00 0.35 0.17 -0.04 2.88 3.36 2jazB1 ASN 466 HB3 -0.00 -0.00 -0.05 -0.04 2.79 2.69 2jazB1 ASN 466 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.00 2jazB1 ASN 466 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 2jazB1 ASN 467 H -0.05 0.21 -0.46 -0.55 8.53 7.69 2jazB1 ASN 467 HA -0.00 0.20 0.91 -0.75 4.76 5.11 2jazB1 ASN 467 HB2 0.00 -0.01 0.09 -0.04 2.88 2.92 2jazB1 ASN 467 HB3 0.00 -0.01 -0.07 -0.04 2.79 2.67 2jazB1 ASN 467 HD21 0.01 0.24 -0.15 -0.04 7.03 7.10 2jazB1 ASN 467 HD22 0.00 -0.07 -0.03 -0.04 7.74 7.61 2jazB1 ALA 468 H -0.04 0.66 -0.17 -0.55 8.40 8.31 2jazB1 ALA 468 HA -0.04 0.07 0.58 -0.75 4.34 4.20 2jazB1 ALA 468 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 2jazB1 GLY 469 H 0.02 0.11 -0.55 -0.55 8.43 7.47 2jazB1 GLY 469 HA2 0.02 0.03 0.73 -0.51 4.01 4.28 2jazB1 GLY 469 HA3 0.02 -0.00 0.29 -0.51 4.01 3.81 2jazB1 LYS 470 H -0.00 0.51 -0.36 -0.55 8.42 8.01 2jazB1 LYS 470 HA -0.01 0.14 0.80 -0.75 4.32 4.50 2jazB1 LYS 470 HB2 -0.00 -0.00 -0.22 -0.04 1.87 1.61 2jazB1 LYS 470 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 2jazB1 LYS 470 HG2 -0.00 0.00 -0.09 -0.04 1.46 1.32 2jazB1 LYS 470 HG3 -0.00 -0.00 0.09 -0.04 1.46 1.51 2jazB1 LYS 470 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2jazB1 LYS 470 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2jazB1 LYS 470 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 2jazB1 LYS 470 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2jazB1 ASP 471 H -0.01 0.13 0.11 -0.55 8.40 8.08 2jazB1 ASP 471 HA -0.02 0.08 0.32 -0.75 4.63 4.26 2jazB1 ASP 471 HB2 -0.00 0.17 -0.04 -0.04 2.71 2.80 2jazB1 ASP 471 HB3 -0.00 -0.03 0.20 -0.04 2.70 2.83 2jazB1 LEU 472 H -0.01 0.12 0.18 -0.55 8.37 8.11 2jazB1 LEU 472 HA -0.07 0.14 0.63 -0.75 4.35 4.29 2jazB1 LEU 472 HB2 0.02 0.02 0.01 -0.04 1.64 1.64 2jazB1 LEU 472 HB3 0.05 0.01 0.03 -0.04 1.64 1.69 2jazB1 LEU 472 HG 0.00 -0.08 -0.08 -0.04 1.64 1.44 2jazB1 LEU 472 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 2jazB1 LEU 472 HD23 0.01 0.03 -0.09 -0.04 0.89 0.79 2jazB1 GLY 473 H -0.01 0.48 -0.03 -0.55 8.43 8.32 2jazB1 GLY 473 HA2 -0.02 0.03 0.41 -0.51 4.01 3.92 2jazB1 GLY 473 HA3 -0.02 0.20 0.57 -0.51 4.01 4.25 2jazB1 SER 474 H -0.07 0.54 0.35 -0.55 8.46 8.74 2jazB1 SER 474 HA 0.03 0.16 0.74 -0.75 4.49 4.66 2jazB1 SER 474 HB2 -0.42 -0.08 0.11 -0.04 3.95 3.52 2jazB1 SER 474 HB3 -0.25 0.08 0.03 -0.04 3.93 3.76 2jazB1 PRO 475 HA 0.13 0.22 0.64 -0.51 4.44 4.93 2jazB1 PRO 475 HB2 0.11 0.01 0.02 -0.04 2.28 2.38 2jazB1 PRO 475 HB3 0.09 0.05 0.05 -0.04 2.02 2.17 2jazB1 PRO 475 HG2 0.22 -0.00 -0.15 -0.04 2.03 2.06 2jazB1 PRO 475 HG3 0.12 0.03 -0.01 -0.04 2.03 2.14 2jazB1 PRO 475 HD2 0.27 0.04 0.20 -0.04 3.68 4.15 2jazB1 PRO 475 HD3 0.12 0.19 0.20 -0.04 3.65 4.12 2jazB1 VAL 476 H 0.12 0.30 0.21 -0.55 8.24 8.32 2jazB1 VAL 476 HA 0.34 0.09 0.49 -0.75 4.13 4.30 2jazB1 VAL 476 HB 0.10 -0.05 0.16 -0.04 2.12 2.29 2jazB1 VAL 476 HG13 0.22 0.02 -0.19 -0.04 0.97 0.97 2jazB1 VAL 476 HG23 0.04 0.06 0.02 -0.04 0.95 1.02 2jazB1 PRO 477 HA -0.12 0.36 0.53 -0.51 4.44 4.70 2jazB1 PRO 477 HB2 -0.37 -0.17 0.07 -0.04 2.28 1.76 2jazB1 PRO 477 HB3 -0.41 -0.01 0.13 -0.04 2.02 1.69 2jazB1 PRO 477 HG2 -1.53 0.02 0.07 -0.04 2.03 0.55 2jazB1 PRO 477 HG3 -1.27 0.11 0.07 -0.04 2.03 0.89 2jazB1 PRO 477 HD2 -0.22 0.04 0.17 -0.04 3.68 3.62 2jazB1 PRO 477 HD3 0.18 0.31 0.30 -0.04 3.65 4.39 2jazB1 ASP 478 H -0.06 0.43 0.10 -0.55 8.40 8.31 2jazB1 ASP 478 HA -0.01 0.36 0.44 -0.75 4.63 4.66 2jazB1 ASP 478 HB2 -0.02 0.03 -0.05 -0.04 2.71 2.62 2jazB1 ASP 478 HB3 -0.01 0.07 -0.26 -0.04 2.70 2.46 2jazB1 ARG 479 H -0.10 0.07 -0.12 -0.55 8.46 7.76 2jazB1 ARG 479 HA -0.05 0.09 0.35 -0.75 4.34 3.98 2jazB1 ARG 479 HB2 -0.13 -0.02 0.00 -0.04 1.90 1.71 2jazB1 ARG 479 HB3 -0.08 0.07 0.00 -0.04 1.80 1.74 2jazB1 ARG 479 HG2 -0.06 0.04 0.03 -0.04 1.67 1.64 2jazB1 ARG 479 HG3 -0.08 -0.06 0.07 -0.04 1.67 1.55 2jazB1 ARG 479 HD2 -0.06 0.04 0.01 -0.04 3.22 3.17 2jazB1 ARG 479 HD3 -0.06 0.01 0.02 -0.04 3.22 3.16 2jazB1 ILE 480 H -0.15 0.07 -0.45 -0.55 8.25 7.17 2jazB1 ILE 480 HA -0.13 0.08 0.36 -0.75 4.18 3.74 2jazB1 ILE 480 HB -0.14 0.17 0.02 -0.04 1.89 1.90 2jazB1 ILE 480 HG12 -0.33 -0.15 -0.02 -0.04 1.49 0.95 2jazB1 ILE 480 HG13 -0.52 0.03 -0.02 -0.04 1.21 0.66 2jazB1 ILE 480 HG23 -0.26 0.00 -0.15 -0.04 0.93 0.49 2jazB1 ILE 480 HD13 -0.29 0.01 -0.20 -0.04 0.88 0.36 2jazB1 ALA 481 H -0.02 0.47 -0.24 -0.55 8.40 8.07 2jazB1 ALA 481 HA 0.09 -0.01 0.25 -0.75 4.34 3.91 2jazB1 ALA 481 HB3 0.04 0.08 -0.25 -0.04 1.41 1.25 2jazB1 ASN 482 H -0.01 0.48 -0.24 -0.55 8.53 8.22 2jazB1 ASN 482 HA 0.02 0.02 0.41 -0.75 4.76 4.45 2jazB1 ASN 482 HB2 -0.02 0.13 0.11 -0.04 2.88 3.06 2jazB1 ASN 482 HB3 -0.01 -0.04 0.02 -0.04 2.79 2.72 2jazB1 ASN 482 HD21 -0.01 -0.07 -0.07 -0.04 7.03 6.85 2jazB1 ASN 482 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.61 2jazB1 LYS 483 H -0.01 0.30 -0.37 -0.55 8.42 7.79 2jazB1 LYS 483 HA 0.00 0.07 0.53 -0.75 4.32 4.17 2jazB1 LYS 483 HB2 -0.04 0.09 0.13 -0.04 1.87 2.01 2jazB1 LYS 483 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 2jazB1 LYS 483 HG2 -0.04 -0.03 0.00 -0.04 1.46 1.35 2jazB1 LYS 483 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 2jazB1 LYS 483 HD2 -0.02 -0.08 -0.14 -0.04 1.69 1.40 2jazB1 LYS 483 HD3 -0.05 0.09 0.01 -0.04 1.68 1.68 2jazB1 LYS 483 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2jazB1 LYS 483 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.84 2jazB1 LEU 484 H 0.07 0.26 -0.29 -0.55 8.37 7.86 2jazB1 LEU 484 HA 0.17 0.16 0.85 -0.75 4.35 4.78 2jazB1 LEU 484 HB2 0.20 0.02 -0.02 -0.04 1.64 1.80 2jazB1 LEU 484 HB3 0.36 -0.10 0.02 -0.04 1.64 1.88 2jazB1 LEU 484 HG 0.02 0.10 -0.14 -0.04 1.64 1.57 2jazB1 LEU 484 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 2jazB1 LEU 484 HD23 0.09 0.03 -0.17 -0.04 0.89 0.79 2jazB1 ARG 485 H 0.09 0.40 -0.09 -0.55 8.46 8.30 2jazB1 ARG 485 HA 0.13 0.02 0.31 -0.75 4.34 4.04 2jazB1 ARG 485 HB2 0.06 0.19 0.09 -0.04 1.90 2.20 2jazB1 ARG 485 HB3 0.04 0.02 0.07 -0.04 1.80 1.90 2jazB1 ARG 485 HG2 0.04 -0.01 -0.07 -0.04 1.67 1.59 2jazB1 ARG 485 HG3 0.06 -0.10 0.13 -0.04 1.67 1.72 2jazB1 ARG 485 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2jazB1 ARG 485 HD3 0.03 -0.13 0.00 -0.04 3.22 3.08 2jazB1 ASP 486 H 0.08 0.73 0.38 -0.55 8.40 9.04 2jazB1 ASP 486 HA 0.03 -0.05 0.36 -0.75 4.63 4.22 2jazB1 ASP 486 HB2 0.01 0.24 -0.04 -0.04 2.71 2.88 2jazB1 ASP 486 HB3 0.00 -0.08 0.17 -0.04 2.70 2.75 2jazB1 LYS 487 H 0.11 0.40 -0.42 -0.55 8.42 7.95 2jazB1 LYS 487 HA -0.12 0.06 0.65 -0.75 4.32 4.15 2jazB1 LYS 487 HB2 0.12 0.07 0.11 -0.04 1.87 2.13 2jazB1 LYS 487 HB3 -0.43 -0.05 0.03 -0.04 1.79 1.29 2jazB1 LYS 487 HG2 0.03 0.17 -0.30 -0.04 1.46 1.31 2jazB1 LYS 487 HG3 0.08 0.01 0.09 -0.04 1.46 1.60 2jazB1 LYS 487 HD2 -0.12 -0.08 0.04 -0.04 1.69 1.49 2jazB1 LYS 487 HD3 -0.08 -0.06 0.00 -0.04 1.68 1.50 2jazB1 LYS 487 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2jazB1 LYS 487 HE3 0.00 0.30 0.12 -0.04 2.99 3.37 2jazB1 GLU 488 H -0.30 0.14 0.19 -0.55 8.60 8.08 2jazB1 GLU 488 HA -0.16 0.27 0.92 -0.75 4.29 4.57 2jazB1 GLU 488 HB2 -0.12 0.02 0.00 -0.04 2.09 1.95 2jazB1 GLU 488 HB3 -0.16 -0.04 0.08 -0.04 1.99 1.82 2jazB1 GLU 488 HG2 -0.09 -0.02 -0.17 -0.04 2.34 2.02 2jazB1 GLU 488 HG3 -0.09 0.03 -0.11 -0.04 2.34 2.13 2jazB1 PHE 489 H -0.08 0.67 0.34 -0.55 8.34 8.72 2jazB1 PHE 489 HA -0.00 0.18 0.96 -0.75 4.62 5.01 2jazB1 PHE 489 HB2 -0.15 0.01 -0.06 -0.04 3.15 2.91 2jazB1 PHE 489 HB3 0.13 -0.10 -0.01 -0.04 3.06 3.03 2jazB1 PHE 489 HD2 -0.03 0.01 -0.20 -0.04 7.28 7.02 2jazB1 PHE 489 HE2 0.08 0.04 -0.03 -0.04 7.38 7.43 2jazB1 PHE 489 HZ 0.08 0.06 -0.03 -0.04 7.32 7.40 2jazB1 LYS 490 H 0.15 0.14 0.15 -0.55 8.42 8.32 2jazB1 LYS 490 HA 0.08 0.11 0.49 -0.75 4.32 4.24 2jazB1 LYS 490 HB2 0.11 -0.08 0.13 -0.04 1.87 1.99 2jazB1 LYS 490 HB3 0.08 0.03 0.06 -0.04 1.79 1.92 2jazB1 LYS 490 HG2 0.04 0.04 0.03 -0.04 1.46 1.52 2jazB1 LYS 490 HG3 0.05 0.00 0.10 -0.04 1.46 1.57 2jazB1 LYS 490 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 2jazB1 LYS 490 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 2jazB1 LYS 490 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2jazB1 LYS 490 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2jazB1 SER 491 H 0.25 0.08 0.05 -0.55 8.46 8.30 2jazB1 SER 491 HA 0.30 0.34 0.64 -0.75 4.49 5.02 2jazB1 SER 491 HB2 0.17 -0.06 0.17 -0.04 3.95 4.19 2jazB1 SER 491 HB3 0.14 0.20 -0.09 -0.04 3.93 4.14 2jazB1 PHE 492 H 0.28 0.26 0.14 -0.55 8.34 8.47 2jazB1 PHE 492 HA 0.14 0.16 0.42 -0.75 4.62 4.59 2jazB1 PHE 492 HB2 -0.23 0.10 0.07 -0.04 3.15 3.05 2jazB1 PHE 492 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.09 2jazB1 PHE 492 HD2 -0.17 0.01 -0.06 -0.04 7.28 7.02 2jazB1 PHE 492 HE2 -0.13 0.04 -0.04 -0.04 7.38 7.20 2jazB1 PHE 492 HZ -0.09 0.00 -0.10 -0.04 7.32 7.09 2jazB1 ASP 493 H 0.17 0.10 -0.09 -0.55 8.40 8.03 2jazB1 ASP 493 HA -0.03 0.13 0.40 -0.75 4.63 4.38 2jazB1 ASP 493 HB2 0.11 0.04 0.10 -0.04 2.71 2.91 2jazB1 ASP 493 HB3 0.10 -0.04 0.02 -0.04 2.70 2.73 2jazB1 ASP 494 H 0.14 0.02 -0.51 -0.55 8.40 7.50 2jazB1 ASP 494 HA 0.11 0.12 0.44 -0.75 4.63 4.55 2jazB1 ASP 494 HB2 0.17 -0.10 0.13 -0.04 2.71 2.87 2jazB1 ASP 494 HB3 0.32 0.13 0.12 -0.04 2.70 3.22 2jazB1 PHE 495 H 0.12 0.26 -0.22 -0.55 8.34 7.95 2jazB1 PHE 495 HA -0.78 0.06 0.41 -0.75 4.62 3.55 2jazB1 PHE 495 HB2 -0.40 -0.02 0.05 -0.04 3.15 2.74 2jazB1 PHE 495 HB3 -0.44 0.14 0.19 -0.04 3.06 2.91 2jazB1 PHE 495 HD2 -1.03 0.02 -0.13 -0.04 7.28 6.10 2jazB1 PHE 495 HE2 -0.25 0.01 -0.11 -0.04 7.38 6.99 2jazB1 PHE 495 HZ -0.09 -0.01 -0.11 -0.04 7.32 7.06 2jazB1 ARG 496 H -0.31 0.57 -0.11 -0.55 8.46 8.05 2jazB1 ARG 496 HA -0.37 0.00 0.34 -0.75 4.34 3.56 2jazB1 ARG 496 HB2 -0.43 0.00 0.11 -0.04 1.90 1.53 2jazB1 ARG 496 HB3 -0.06 0.13 0.16 -0.04 1.80 1.99 2jazB1 ARG 496 HG2 0.38 0.03 -0.11 -0.04 1.67 1.93 2jazB1 ARG 496 HG3 0.10 -0.04 0.01 -0.04 1.67 1.70 2jazB1 ARG 496 HD2 0.28 0.00 0.01 -0.04 3.22 3.47 2jazB1 ARG 496 HD3 0.14 -0.05 0.02 -0.04 3.22 3.30 2jazB1 LYS 497 H -0.01 0.40 -0.20 -0.55 8.42 8.06 2jazB1 LYS 497 HA 0.17 0.29 0.51 -0.75 4.32 4.53 2jazB1 LYS 497 HB2 0.07 0.02 0.18 -0.04 1.87 2.10 2jazB1 LYS 497 HB3 0.07 -0.00 0.03 -0.04 1.79 1.84 2jazB1 LYS 497 HG2 0.09 0.16 0.10 -0.04 1.46 1.77 2jazB1 LYS 497 HG3 0.07 0.13 0.13 -0.04 1.46 1.75 2jazB1 LYS 497 HD2 0.07 -0.09 0.02 -0.04 1.69 1.64 2jazB1 LYS 497 HD3 0.06 0.06 0.03 -0.04 1.68 1.78 2jazB1 LYS 497 HE2 0.05 0.04 -0.01 -0.04 2.99 3.04 2jazB1 LYS 497 HE3 0.06 -0.07 -0.03 -0.04 2.99 2.91 2jazB1 LYS 498 H -0.01 0.48 -0.11 -0.55 8.42 8.23 2jazB1 LYS 498 HA 0.03 0.02 0.38 -0.75 4.32 3.99 2jazB1 LYS 498 HB2 0.23 0.14 0.18 -0.04 1.87 2.39 2jazB1 LYS 498 HB3 0.06 0.04 -0.00 -0.04 1.79 1.84 2jazB1 LYS 498 HG2 0.12 -0.03 0.04 -0.04 1.46 1.55 2jazB1 LYS 498 HG3 0.33 -0.00 0.01 -0.04 1.46 1.75 2jazB1 LYS 498 HD2 0.06 0.01 -0.10 -0.04 1.69 1.63 2jazB1 LYS 498 HD3 0.02 -0.05 0.07 -0.04 1.68 1.69 2jazB1 LYS 498 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2jazB1 LYS 498 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2jazB1 PHE 499 H -0.30 0.62 -0.31 -0.55 8.34 7.80 2jazB1 PHE 499 HA -0.45 -0.02 0.33 -0.75 4.62 3.73 2jazB1 PHE 499 HB2 -1.17 0.02 0.02 -0.04 3.15 1.99 2jazB1 PHE 499 HB3 -0.74 0.22 0.19 -0.04 3.06 2.68 2jazB1 PHE 499 HD2 -1.30 0.03 -0.11 -0.04 7.28 5.86 2jazB1 PHE 499 HE2 -1.06 -0.04 -0.11 -0.04 7.38 6.14 2jazB1 PHE 499 HZ 0.08 0.00 -0.11 -0.04 7.32 7.25 2jazB1 TRP 500 H -0.02 0.62 -0.04 -0.55 7.97 7.98 2jazB1 TRP 500 HA -0.26 -0.07 0.35 -0.75 4.62 3.89 2jazB1 TRP 500 HB2 -0.01 0.14 -0.05 -0.04 3.23 3.26 2jazB1 TRP 500 HB3 -0.06 -0.01 -0.08 -0.04 3.23 3.04 2jazB1 TRP 500 HD1 0.08 0.14 -0.22 -0.04 7.22 7.17 2jazB1 TRP 500 HE1 0.13 -0.02 -0.08 -0.04 10.20 10.18 2jazB1 TRP 500 HE3 -0.12 -0.02 0.01 -0.04 7.59 7.41 2jazB1 TRP 500 HZ2 0.18 0.01 -0.20 -0.04 7.44 7.40 2jazB1 TRP 500 HZ3 0.11 -0.04 -0.05 -0.04 7.13 7.11 2jazB1 TRP 500 HH2 -0.11 -0.05 -0.08 -0.04 7.19 6.92 2jazB1 GLU 501 H 0.05 0.54 -0.25 -0.55 8.60 8.39 2jazB1 GLU 501 HA 0.02 0.14 0.36 -0.75 4.29 4.06 2jazB1 GLU 501 HB2 0.00 0.07 0.15 -0.04 2.09 2.26 2jazB1 GLU 501 HB3 -0.00 -0.09 -0.02 -0.04 1.99 1.84 2jazB1 GLU 501 HG2 0.02 0.23 -0.01 -0.04 2.34 2.54 2jazB1 GLU 501 HG3 0.06 0.01 -0.03 -0.04 2.34 2.34 2jazB1 GLU 502 H -0.14 0.61 -0.16 -0.55 8.60 8.37 2jazB1 GLU 502 HA -0.09 -0.00 0.39 -0.75 4.29 3.83 2jazB1 GLU 502 HB2 -0.27 0.18 0.15 -0.04 2.09 2.11 2jazB1 GLU 502 HB3 -0.17 -0.13 -0.03 -0.04 1.99 1.62 2jazB1 GLU 502 HG2 -0.07 0.19 0.04 -0.04 2.34 2.45 2jazB1 GLU 502 HG3 -0.07 -0.02 -0.08 -0.04 2.34 2.13 2jazB1 VAL 503 H -0.30 0.52 -0.22 -0.55 8.24 7.69 2jazB1 VAL 503 HA -0.25 -0.09 0.42 -0.75 4.13 3.45 2jazB1 VAL 503 HB 0.01 0.23 0.14 -0.04 2.12 2.47 2jazB1 VAL 503 HG13 0.09 -0.04 -0.15 -0.04 0.97 0.82 2jazB1 VAL 503 HG23 -0.75 0.04 -0.02 -0.04 0.95 0.18 2jazB1 SER 504 H -0.04 0.58 -0.27 -0.55 8.46 8.18 2jazB1 SER 504 HA -0.02 -0.05 0.32 -0.75 4.49 3.99 2jazB1 SER 504 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.89 2jazB1 SER 504 HB3 -0.01 -0.05 -0.09 -0.04 3.93 3.74 2jazB1 LYS 505 H -0.06 0.35 -0.54 -0.55 8.42 7.62 2jazB1 LYS 505 HA -0.02 0.10 0.71 -0.75 4.32 4.35 2jazB1 LYS 505 HB2 -0.05 0.11 0.09 -0.04 1.87 1.98 2jazB1 LYS 505 HB3 -0.03 -0.10 0.10 -0.04 1.79 1.71 2jazB1 LYS 505 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 2jazB1 LYS 505 HG3 -0.03 0.20 -0.04 -0.04 1.46 1.55 2jazB1 LYS 505 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.57 2jazB1 LYS 505 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2jazB1 LYS 505 HE2 -0.03 0.06 -0.13 -0.04 2.99 2.85 2jazB1 LYS 505 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 2jazB1 ASP 506 H -0.06 0.47 -0.22 -0.55 8.40 8.04 2jazB1 ASP 506 HA -0.06 0.13 0.70 -0.75 4.63 4.65 2jazB1 ASP 506 HB2 -0.13 0.15 0.09 -0.04 2.71 2.78 2jazB1 ASP 506 HB3 -0.11 -0.01 0.24 -0.04 2.70 2.79 2jazB1 PRO 507 HA 0.01 0.10 0.33 -0.51 4.44 4.36 2jazB1 PRO 507 HB2 -0.01 -0.07 0.11 -0.04 2.28 2.27 2jazB1 PRO 507 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2jazB1 PRO 507 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 2jazB1 PRO 507 HG3 -0.01 0.11 0.11 -0.04 2.03 2.19 2jazB1 PRO 507 HD2 -0.03 -0.01 0.23 -0.04 3.68 3.83 2jazB1 PRO 507 HD3 -0.03 0.53 0.46 -0.04 3.65 4.57 2jazB1 GLU 508 H -0.02 0.11 -0.12 -0.55 8.60 8.02 2jazB1 GLU 508 HA 0.01 0.10 0.43 -0.75 4.29 4.07 2jazB1 GLU 508 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.02 2jazB1 GLU 508 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.92 2jazB1 GLU 508 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 2jazB1 GLU 508 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 2jazB1 LEU 509 H -0.02 0.14 -0.26 -0.55 8.37 7.69 2jazB1 LEU 509 HA 0.10 0.06 0.59 -0.75 4.35 4.35 2jazB1 LEU 509 HB2 -0.04 0.24 0.17 -0.04 1.64 1.98 2jazB1 LEU 509 HB3 0.09 -0.03 0.02 -0.04 1.64 1.69 2jazB1 LEU 509 HG -0.19 -0.10 0.01 -0.04 1.64 1.32 2jazB1 LEU 509 HD13 -0.53 0.00 0.03 -0.04 0.93 0.39 2jazB1 LEU 509 HD23 -0.35 -0.01 -0.04 -0.04 0.89 0.45 2jazB1 SER 510 H 0.07 0.76 0.06 -0.55 8.46 8.80 2jazB1 SER 510 HA 0.25 -0.01 0.30 -0.75 4.49 4.28 2jazB1 SER 510 HB2 0.07 -0.07 0.02 -0.04 3.95 3.94 2jazB1 SER 510 HB3 0.04 0.17 0.01 -0.04 3.93 4.11 2jazB1 LYS 511 H 0.08 0.40 -0.32 -0.55 8.42 8.03 2jazB1 LYS 511 HA 0.07 0.04 0.39 -0.75 4.32 4.07 2jazB1 LYS 511 HB2 0.04 0.08 0.01 -0.04 1.87 1.96 2jazB1 LYS 511 HB3 0.03 -0.08 0.11 -0.04 1.79 1.81 2jazB1 LYS 511 HG2 0.03 -0.07 0.04 -0.04 1.46 1.42 2jazB1 LYS 511 HG3 0.03 0.54 0.15 -0.04 1.46 2.14 2jazB1 LYS 511 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 2jazB1 LYS 511 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 2jazB1 LYS 511 HE2 0.01 -0.06 -0.16 -0.04 2.99 2.74 2jazB1 LYS 511 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.87 2jazB1 GLN 512 H 0.15 0.55 -0.67 -0.55 8.47 7.96 2jazB1 GLN 512 HA -0.07 0.08 0.66 -0.75 4.36 4.29 2jazB1 GLN 512 HB2 -0.09 0.17 0.12 -0.04 2.15 2.31 2jazB1 GLN 512 HB3 -0.24 -0.17 0.14 -0.04 2.02 1.71 2jazB1 GLN 512 HG2 0.00 0.03 0.05 -0.04 2.40 2.45 2jazB1 GLN 512 HG3 0.06 0.27 0.15 -0.04 2.39 2.82 2jazB1 GLN 512 HE21 0.10 0.06 0.08 -0.04 6.97 7.17 2jazB1 GLN 512 HE22 0.05 0.28 -0.05 -0.04 7.69 7.94 2jazB1 PHE 513 H 0.23 0.62 -0.23 -0.55 8.34 8.41 2jazB1 PHE 513 HA 0.05 0.10 0.91 -0.75 4.62 4.93 2jazB1 PHE 513 HB2 0.05 0.14 0.02 -0.04 3.15 3.32 2jazB1 PHE 513 HB3 0.04 -0.19 0.05 -0.04 3.06 2.92 2jazB1 PHE 513 HD2 0.08 0.06 -0.04 -0.04 7.28 7.34 2jazB1 PHE 513 HE2 0.14 -0.02 -0.09 -0.04 7.38 7.38 2jazB1 PHE 513 HZ 0.13 -0.06 -0.07 -0.04 7.32 7.28 2jazB1 SER 514 H 0.18 0.05 0.15 -0.55 8.46 8.29 2jazB1 SER 514 HA 0.07 0.21 0.54 -0.75 4.49 4.56 2jazB1 SER 514 HB2 0.05 -0.08 0.17 -0.04 3.95 4.05 2jazB1 SER 514 HB3 0.05 0.12 0.13 -0.04 3.93 4.20 2jazB1 ARG 515 H 0.04 0.18 0.19 -0.55 8.46 8.31 2jazB1 ARG 515 HA 0.04 0.18 0.40 -0.75 4.34 4.20 2jazB1 ARG 515 HB2 0.02 -0.06 0.16 -0.04 1.90 1.98 2jazB1 ARG 515 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 2jazB1 ARG 515 HG2 0.02 0.07 0.06 -0.04 1.67 1.78 2jazB1 ARG 515 HG3 0.03 -0.00 0.11 -0.04 1.67 1.76 2jazB1 ARG 515 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 2jazB1 ARG 515 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 2jazB1 ASN 516 H 0.03 0.07 -0.07 -0.55 8.53 8.01 2jazB1 ASN 516 HA 0.01 0.13 0.44 -0.75 4.76 4.59 2jazB1 ASN 516 HB2 0.02 -0.05 0.08 -0.04 2.88 2.90 2jazB1 ASN 516 HB3 0.01 0.06 -0.02 -0.04 2.79 2.80 2jazB1 ASN 516 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 2jazB1 ASN 516 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 2jazB1 ASN 517 H 0.06 0.04 -0.31 -0.55 8.53 7.77 2jazB1 ASN 517 HA -0.02 0.08 0.56 -0.75 4.76 4.63 2jazB1 ASN 517 HB2 0.16 -0.13 0.15 -0.04 2.88 3.02 2jazB1 ASN 517 HB3 0.10 0.10 -0.01 -0.04 2.79 2.94 2jazB1 ASN 517 HD21 0.16 0.32 0.07 -0.04 7.03 7.53 2jazB1 ASN 517 HD22 0.25 -0.08 0.07 -0.04 7.74 7.94 2jazB1 ASN 518 H 0.04 0.51 -0.19 -0.55 8.53 8.34 2jazB1 ASN 518 HA -0.06 0.05 0.43 -0.75 4.76 4.43 2jazB1 ASN 518 HB2 0.04 0.05 0.12 -0.04 2.88 3.05 2jazB1 ASN 518 HB3 0.02 -0.00 -0.04 -0.04 2.79 2.73 2jazB1 ASN 518 HD21 0.17 0.47 0.03 -0.04 7.03 7.65 2jazB1 ASN 518 HD22 0.11 -0.00 -0.28 -0.04 7.74 7.52 2jazB1 ASP 519 H -0.00 0.36 -0.24 -0.55 8.40 7.97 2jazB1 ASP 519 HA -0.01 0.06 0.41 -0.75 4.63 4.33 2jazB1 ASP 519 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 2jazB1 ASP 519 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.61 2jazB1 ARG 520 H -0.05 0.27 -0.33 -0.55 8.46 7.80 2jazB1 ARG 520 HA -0.05 -0.00 0.37 -0.75 4.34 3.91 2jazB1 ARG 520 HB2 -0.13 0.12 0.10 -0.04 1.90 1.95 2jazB1 ARG 520 HB3 -0.13 0.05 -0.18 -0.04 1.80 1.50 2jazB1 ARG 520 HG2 -0.05 -0.05 0.00 -0.04 1.67 1.53 2jazB1 ARG 520 HG3 -0.04 0.23 0.12 -0.04 1.67 1.94 2jazB1 ARG 520 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.07 2jazB1 ARG 520 HD3 -0.07 -0.18 0.07 -0.04 3.22 3.01 2jazB1 MET 521 H -0.12 0.44 -0.09 -0.55 8.47 8.15 2jazB1 MET 521 HA -0.03 0.21 0.29 -0.75 4.52 4.23 2jazB1 MET 521 HB2 -0.08 0.04 0.10 -0.04 2.15 2.17 2jazB1 MET 521 HB3 0.06 0.14 0.00 -0.04 2.03 2.19 2jazB1 MET 521 HG2 -0.39 0.03 0.03 -0.04 2.63 2.25 2jazB1 MET 521 HG3 -0.32 0.13 0.06 -0.04 2.56 2.39 2jazB1 MET 521 HE3 -0.44 -0.01 -0.15 -0.04 2.10 1.46 2jazB1 LYS 522 H -0.02 0.47 -0.34 -0.55 8.42 7.97 2jazB1 LYS 522 HA 0.00 0.04 0.36 -0.75 4.32 3.97 2jazB1 LYS 522 HB2 -0.01 0.07 0.11 -0.04 1.87 1.99 2jazB1 LYS 522 HB3 -0.01 0.10 0.09 -0.04 1.79 1.93 2jazB1 LYS 522 HG2 -0.00 -0.07 -0.02 -0.04 1.46 1.33 2jazB1 LYS 522 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 2jazB1 LYS 522 HD2 -0.00 0.04 0.11 -0.04 1.69 1.79 2jazB1 LYS 522 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2jazB1 LYS 522 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2jazB1 LYS 522 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 2jazB1 VAL 523 H -0.00 0.40 -0.34 -0.55 8.24 7.74 2jazB1 VAL 523 HA 0.01 0.14 0.82 -0.75 4.13 4.36 2jazB1 VAL 523 HB 0.01 -0.07 0.15 -0.04 2.12 2.17 2jazB1 VAL 523 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 2jazB1 VAL 523 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 2jazB1 GLY 524 H 0.05 0.50 -0.47 -0.55 8.43 7.97 2jazB1 GLY 524 HA2 0.15 0.11 0.33 -0.51 4.01 4.09 2jazB1 GLY 524 HA3 0.08 0.01 0.61 -0.51 4.01 4.20 2jazB1 LYS 525 H -0.01 0.52 -0.08 -0.55 8.42 8.29 2jazB1 LYS 525 HA -0.01 0.09 0.77 -0.75 4.32 4.42 2jazB1 LYS 525 HB2 -0.07 0.01 -0.02 -0.04 1.87 1.75 2jazB1 LYS 525 HB3 -0.08 0.01 -0.04 -0.04 1.79 1.64 2jazB1 LYS 525 HG2 0.00 0.01 -0.11 -0.04 1.46 1.32 2jazB1 LYS 525 HG3 -0.01 0.05 -0.16 -0.04 1.46 1.31 2jazB1 LYS 525 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 2jazB1 LYS 525 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 2jazB1 LYS 525 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 2jazB1 LYS 525 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2jazB1 ALA 526 H -0.20 0.07 0.07 -0.55 8.40 7.80 2jazB1 ALA 526 HA -2.15 0.08 0.38 -0.75 4.34 1.90 2jazB1 ALA 526 HB3 -0.21 -0.03 0.06 -0.04 1.41 1.20 2jazB1 PRO 527 HA -0.21 0.05 0.54 -0.51 4.44 4.31 2jazB1 PRO 527 HB2 0.12 0.09 0.01 -0.04 2.28 2.46 2jazB1 PRO 527 HB3 -0.34 0.04 0.10 -0.04 2.02 1.78 2jazB1 PRO 527 HG2 -0.11 -0.05 0.03 -0.04 2.03 1.86 2jazB1 PRO 527 HG3 -0.65 0.04 0.02 -0.04 2.03 1.41 2jazB1 PRO 527 HD2 -2.80 0.07 0.18 -0.04 3.68 1.08 2jazB1 PRO 527 HD3 -1.40 0.20 0.13 -0.04 3.65 2.54 2jazB1 LYS 528 H -0.03 0.02 0.18 -0.55 8.42 8.04 2jazB1 LYS 528 HA -0.11 0.17 0.65 -0.75 4.32 4.28 2jazB1 LYS 528 HB2 -0.01 -0.14 0.13 -0.04 1.87 1.81 2jazB1 LYS 528 HB3 -0.05 0.15 0.08 -0.04 1.79 1.93 2jazB1 LYS 528 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.40 2jazB1 LYS 528 HG3 -0.03 -0.06 0.03 -0.04 1.46 1.35 2jazB1 LYS 528 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 2jazB1 LYS 528 HD3 -0.07 0.10 -0.06 -0.04 1.68 1.61 2jazB1 LYS 528 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2jazB1 LYS 528 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.86 2jazB1 THR 529 H -0.25 0.50 0.17 -0.55 8.28 8.15 2jazB1 THR 529 HA -0.44 0.09 0.56 -0.75 4.39 3.85 2jazB1 THR 529 HB -0.45 -0.15 0.04 -0.04 4.32 3.72 2jazB1 THR 529 HG23 -1.11 -0.01 -0.26 -0.04 1.22 -0.20 2jazB1 ARG 530 H -0.09 0.07 0.08 -0.55 8.46 7.97 2jazB1 ARG 530 HA -0.02 0.13 0.49 -0.75 4.34 4.18 2jazB1 ARG 530 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.90 2jazB1 ARG 530 HB3 -0.02 -0.08 0.09 -0.04 1.80 1.74 2jazB1 ARG 530 HG2 0.01 0.03 0.05 -0.04 1.67 1.72 2jazB1 ARG 530 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 2jazB1 ARG 530 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2jazB1 ARG 530 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 2jazB1 THR 531 H -0.02 0.15 0.15 -0.55 8.28 8.01 2jazB1 THR 531 HA -0.04 0.15 0.38 -0.75 4.39 4.12 2jazB1 THR 531 HB -0.02 -0.05 0.15 -0.04 4.32 4.36 2jazB1 THR 531 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 2jazB1 GLN 532 H -0.02 0.04 -0.15 -0.55 8.47 7.79 2jazB1 GLN 532 HA -0.02 0.12 0.31 -0.75 4.36 4.01 2jazB1 GLN 532 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 2jazB1 GLN 532 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 2jazB1 GLN 532 HG2 -0.02 -0.16 -0.09 -0.04 2.40 2.09 2jazB1 GLN 532 HG3 -0.01 0.06 -0.22 -0.04 2.39 2.18 2jazB1 GLN 532 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2jazB1 GLN 532 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.64 2jazB1 ASP 533 H -0.06 0.28 -0.64 -0.55 8.40 7.43 2jazB1 ASP 533 HA -0.04 0.23 0.91 -0.75 4.63 4.97 2jazB1 ASP 533 HB2 -0.13 0.02 -0.00 -0.04 2.71 2.55 2jazB1 ASP 533 HB3 -0.09 -0.11 0.12 -0.04 2.70 2.59 2jazB1 VAL 534 H -0.06 0.38 -0.12 -0.55 8.24 7.88 2jazB1 VAL 534 HA -0.08 0.09 0.58 -0.75 4.13 3.95 2jazB1 VAL 534 HB -0.05 0.07 0.05 -0.04 2.12 2.15 2jazB1 VAL 534 HG13 -0.08 0.00 0.02 -0.04 0.97 0.87 2jazB1 VAL 534 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 2jazB1 SER 535 H -0.03 0.68 0.08 -0.55 8.46 8.65 2jazB1 SER 535 HA -0.02 0.11 0.64 -0.75 4.49 4.47 2jazB1 SER 535 HB2 -0.01 0.03 -0.27 -0.04 3.95 3.67 2jazB1 SER 535 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.90 2jazB1 GLY 536 H -0.01 0.16 0.01 -0.55 8.43 8.04 2jazB1 GLY 536 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2jazB1 GLY 536 HA3 -0.01 0.02 0.45 -0.51 4.01 3.96 2jazB1 LYS 537 H -0.01 0.13 0.19 -0.55 8.42 8.19 2jazB1 LYS 537 HA -0.01 0.12 0.51 -0.75 4.32 4.18 2jazB1 LYS 537 HB2 -0.00 0.02 0.05 -0.04 1.87 1.90 2jazB1 LYS 537 HB3 -0.00 0.01 0.14 -0.04 1.79 1.89 2jazB1 LYS 537 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 2jazB1 LYS 537 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.43 2jazB1 LYS 537 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2jazB1 LYS 537 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2jazB1 LYS 537 HE2 0.00 0.01 0.03 -0.04 2.99 2.98 2jazB1 LYS 537 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2jazB1 ARG 538 H -0.01 0.52 -0.26 -0.55 8.46 8.16 2jazB1 ARG 538 HA -0.00 0.08 0.72 -0.75 4.34 4.38 2jazB1 ARG 538 HB2 0.00 0.12 0.26 -0.04 1.90 2.24 2jazB1 ARG 538 HB3 0.02 0.01 0.10 -0.04 1.80 1.89 2jazB1 ARG 538 HG2 0.03 0.02 0.02 -0.04 1.67 1.71 2jazB1 ARG 538 HG3 0.01 -0.10 -0.03 -0.04 1.67 1.51 2jazB1 ARG 538 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2jazB1 ARG 538 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 2jazB1 THR 539 H -0.03 0.25 0.07 -0.55 8.28 8.02 2jazB1 THR 539 HA -0.08 0.14 0.85 -0.75 4.39 4.55 2jazB1 THR 539 HB -0.06 -0.03 0.13 -0.04 4.32 4.31 2jazB1 THR 539 HG23 -0.04 -0.01 -0.26 -0.04 1.22 0.88 2jazB1 SER 540 H -0.07 0.18 -0.00 -0.55 8.46 8.02 2jazB1 SER 540 HA -0.20 0.09 0.96 -0.75 4.49 4.59 2jazB1 SER 540 HB2 -0.12 0.16 -0.19 -0.04 3.95 3.77 2jazB1 SER 540 HB3 -0.09 -0.04 -0.23 -0.04 3.93 3.53 2jazB1 PHE 541 H -0.06 0.50 0.08 -0.55 8.34 8.31 2jazB1 PHE 541 HA 0.03 0.04 0.41 -0.75 4.62 4.35 2jazB1 PHE 541 HB2 -0.09 -0.00 0.06 -0.04 3.15 3.07 2jazB1 PHE 541 HB3 0.20 0.04 -0.06 -0.04 3.06 3.20 2jazB1 PHE 541 HD2 -0.07 0.11 -0.24 -0.04 7.28 7.04 2jazB1 PHE 541 HE2 0.01 0.03 -0.13 -0.04 7.38 7.25 2jazB1 PHE 541 HZ -0.01 -0.05 -0.05 -0.04 7.32 7.17 2jazB1 GLU 542 H 0.21 0.64 0.35 -0.55 8.60 9.25 2jazB1 GLU 542 HA 0.25 0.13 0.87 -0.75 4.29 4.78 2jazB1 GLU 542 HB2 0.08 0.01 -0.05 -0.04 2.09 2.09 2jazB1 GLU 542 HB3 0.21 0.01 0.03 -0.04 1.99 2.21 2jazB1 GLU 542 HG2 0.16 -0.01 -0.09 -0.04 2.34 2.36 2jazB1 GLU 542 HG3 0.11 0.16 -0.16 -0.04 2.34 2.41 2jazB1 LEU 543 H 0.23 0.14 0.16 -0.55 8.37 8.36 2jazB1 LEU 543 HA 0.04 0.34 1.01 -0.75 4.35 4.99 2jazB1 LEU 543 HB2 0.37 -0.06 0.11 -0.04 1.64 2.01 2jazB1 LEU 543 HB3 0.09 0.05 -0.03 -0.04 1.64 1.71 2jazB1 LEU 543 HG 0.17 -0.04 -0.07 -0.04 1.64 1.65 2jazB1 LEU 543 HD13 -0.31 -0.00 -0.07 -0.04 0.93 0.50 2jazB1 LEU 543 HD23 -0.30 0.02 -0.22 -0.04 0.89 0.35 2jazB1 HIS 544 H -0.01 0.75 0.34 -0.55 8.41 8.95 2jazB1 HIS 544 HA 0.05 0.12 0.90 -0.75 4.63 4.95 2jazB1 HIS 544 HB2 -0.44 -0.04 -0.12 -0.04 3.26 2.61 2jazB1 HIS 544 HB3 -0.14 0.05 -0.01 -0.04 3.20 3.05 2jazB1 HIS 544 HD2 -0.05 -0.02 -0.28 -0.04 6.97 6.58 2jazB1 HIS 544 HE1 -0.23 -0.02 -0.04 -0.04 7.75 7.42 2jazB1 HIS 545 H -0.25 0.16 0.14 -0.55 8.41 7.92 2jazB1 HIS 545 HA -0.29 0.32 0.90 -0.75 4.63 4.81 2jazB1 HIS 545 HB2 -0.29 -0.06 0.15 -0.04 3.26 3.02 2jazB1 HIS 545 HB3 -0.26 0.18 -0.00 -0.04 3.20 3.07 2jazB1 HIS 545 HD2 -0.33 -0.05 0.04 -0.04 6.97 6.59 2jazB1 HIS 545 HE1 -2.65 -0.08 -0.05 -0.04 7.75 4.92 2jazB1 GLU 546 H -0.16 0.62 0.26 -0.55 8.60 8.77 2jazB1 GLU 546 HA -0.05 0.08 0.44 -0.75 4.29 4.00 2jazB1 GLU 546 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 2jazB1 GLU 546 HB3 -0.02 -0.10 0.11 -0.04 1.99 1.94 2jazB1 GLU 546 HG2 0.04 -0.02 -0.09 -0.04 2.34 2.23 2jazB1 GLU 546 HG3 0.10 0.01 -0.01 -0.04 2.34 2.41 2jazB1 LYS 547 H -0.05 0.06 -0.02 -0.55 8.42 7.86 2jazB1 LYS 547 HA -0.02 0.22 0.53 -0.75 4.32 4.30 2jazB1 LYS 547 HB2 -0.02 -0.00 0.02 -0.04 1.87 1.83 2jazB1 LYS 547 HB3 -0.03 -0.02 0.08 -0.04 1.79 1.78 2jazB1 LYS 547 HG2 -0.03 0.01 0.05 -0.04 1.46 1.45 2jazB1 LYS 547 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 2jazB1 LYS 547 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2jazB1 LYS 547 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 2jazB1 LYS 547 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2jazB1 LYS 547 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2jazB1 VAL 555 HA -0.40 0.03 0.41 -0.75 4.13 3.43 2jazB1 VAL 555 HB -0.39 -0.00 -0.04 -0.04 2.12 1.65 2jazB1 VAL 555 HG13 -0.74 -0.01 -0.11 -0.04 0.97 0.06 2jazB1 VAL 555 HG23 -0.28 0.01 -0.04 -0.04 0.95 0.61 2jazB1 TYR 556 H 0.01 0.22 0.04 -0.55 8.29 8.01 2jazB1 TYR 556 HA -0.34 0.22 0.80 -0.75 4.56 4.48 2jazB1 TYR 556 HB2 -0.03 0.18 -0.05 -0.04 3.06 3.12 2jazB1 TYR 556 HB3 -0.15 -0.07 -0.02 -0.04 2.98 2.69 2jazB1 TYR 556 HD2 -0.18 0.03 -0.15 -0.04 7.15 6.80 2jazB1 TYR 556 HE2 0.09 0.06 -0.38 -0.04 6.85 6.58 2jazB1 ASP 557 H -0.06 0.24 -0.25 -0.55 8.40 7.78 2jazB1 ASP 557 HA 0.00 0.09 0.64 -0.75 4.63 4.60 2jazB1 ASP 557 HB2 -0.01 0.07 0.04 -0.04 2.71 2.77 2jazB1 ASP 557 HB3 -0.03 0.05 0.06 -0.04 2.70 2.73 2jazB1 MET 558 H -0.00 0.86 0.38 -0.55 8.47 9.16 2jazB1 MET 558 HA -0.06 0.09 0.32 -0.75 4.52 4.12 2jazB1 MET 558 HB2 0.06 -0.01 0.06 -0.04 2.15 2.22 2jazB1 MET 558 HB3 0.10 -0.04 0.02 -0.04 2.03 2.06 2jazB1 MET 558 HG2 0.22 -0.03 -0.06 -0.04 2.63 2.72 2jazB1 MET 558 HG3 0.05 0.15 0.11 -0.04 2.56 2.83 2jazB1 MET 558 HE3 0.29 0.00 -0.19 -0.04 2.10 2.16 2jazB1 ASP 559 H -0.01 0.06 -0.40 -0.55 8.40 7.50 2jazB1 ASP 559 HA 0.01 0.17 0.71 -0.75 4.63 4.76 2jazB1 ASP 559 HB2 0.00 -0.01 0.03 -0.04 2.71 2.70 2jazB1 ASP 559 HB3 0.00 0.08 0.10 -0.04 2.70 2.85 2jazB1 ASP 560 H -0.06 0.51 -0.27 -0.55 8.40 8.04 2jazB1 ASP 560 HA -0.04 0.17 0.83 -0.75 4.63 4.84 2jazB1 ASP 560 HB2 -0.07 0.16 -0.00 -0.04 2.71 2.77 2jazB1 ASP 560 HB3 -0.06 -0.20 0.18 -0.04 2.70 2.58 2jazB1 ILE 561 H -0.09 0.14 -0.33 -0.55 8.25 7.41 2jazB1 ILE 561 HA -0.30 0.44 0.99 -0.75 4.18 4.55 2jazB1 ILE 561 HB -0.13 -0.04 0.06 -0.04 1.89 1.74 2jazB1 ILE 561 HG12 -0.86 0.05 -0.21 -0.04 1.49 0.43 2jazB1 ILE 561 HG13 -0.30 0.03 -0.32 -0.04 1.21 0.58 2jazB1 ILE 561 HG23 -0.17 -0.01 -0.18 -0.04 0.93 0.53 2jazB1 ILE 561 HD13 -0.30 0.00 -0.29 -0.04 0.88 0.25 2jazB1 SER 562 H -0.09 0.49 0.35 -0.55 8.46 8.66 2jazB1 SER 562 HA 0.02 0.13 0.78 -0.75 4.49 4.67 2jazB1 SER 562 HB2 0.03 0.08 -0.17 -0.04 3.95 3.85 2jazB1 SER 562 HB3 0.03 -0.08 -0.31 -0.04 3.93 3.52 2jazB1 VAL 563 H 0.01 0.78 0.32 -0.55 8.24 8.81 2jazB1 VAL 563 HA 0.05 0.27 0.97 -0.75 4.13 4.66 2jazB1 VAL 563 HB -0.24 -0.10 0.15 -0.04 2.12 1.88 2jazB1 VAL 563 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 2jazB1 VAL 563 HG23 0.07 0.01 -0.15 -0.04 0.95 0.84 2jazB1 VAL 564 H 0.07 0.71 0.37 -0.55 8.24 8.83 2jazB1 VAL 564 HA 0.05 0.25 1.05 -0.75 4.13 4.73 2jazB1 VAL 564 HB -0.04 -0.02 -0.02 -0.04 2.12 2.00 2jazB1 VAL 564 HG13 -0.09 -0.02 -0.47 -0.04 0.97 0.35 2jazB1 VAL 564 HG23 -0.33 -0.01 -0.19 -0.04 0.95 0.38 2jazB1 THR 565 H 0.07 0.37 0.09 -0.55 8.28 8.27 2jazB1 THR 565 HA -0.10 0.11 0.52 -0.75 4.39 4.17 2jazB1 THR 565 HB -0.10 0.24 0.12 -0.04 4.32 4.53 2jazB1 THR 565 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2jazB1 PRO 566 HA 0.13 0.06 0.39 -0.51 4.44 4.51 2jazB1 PRO 566 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 2jazB1 PRO 566 HB3 0.03 0.01 0.07 -0.04 2.02 2.10 2jazB1 PRO 566 HG2 -0.05 0.12 0.19 -0.04 2.03 2.25 2jazB1 PRO 566 HG3 -0.07 0.13 -0.08 -0.04 2.03 1.97 2jazB1 PRO 566 HD2 -0.18 0.07 0.08 -0.04 3.68 3.60 2jazB1 PRO 566 HD3 -0.10 0.30 -0.03 -0.04 3.65 3.77 2jazB1 LYS 567 H -0.01 0.44 -0.19 -0.55 8.42 8.09 2jazB1 LYS 567 HA 0.01 0.04 0.31 -0.75 4.32 3.93 2jazB1 LYS 567 HB2 -0.02 0.24 -0.12 -0.04 1.87 1.93 2jazB1 LYS 567 HB3 -0.01 -0.10 0.08 -0.04 1.79 1.71 2jazB1 LYS 567 HG2 -0.00 -0.02 -0.25 -0.04 1.46 1.14 2jazB1 LYS 567 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.35 2jazB1 LYS 567 HD2 -0.01 0.10 0.03 -0.04 1.69 1.77 2jazB1 LYS 567 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.66 2jazB1 LYS 567 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 2jazB1 LYS 567 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2jazB1 ARG 568 H 0.01 0.07 -0.19 -0.55 8.46 7.80 2jazB1 ARG 568 HA 0.00 0.05 0.35 -0.75 4.34 3.99 2jazB1 ARG 568 HB2 0.00 0.01 0.05 -0.04 1.90 1.93 2jazB1 ARG 568 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 2jazB1 ARG 568 HG2 -0.02 -0.03 -0.51 -0.04 1.67 1.07 2jazB1 ARG 568 HG3 -0.03 0.05 -0.40 -0.04 1.67 1.25 2jazB1 ARG 568 HD2 -0.02 -0.11 0.03 -0.04 3.22 3.08 2jazB1 ARG 568 HD3 -0.01 0.11 -0.16 -0.04 3.22 3.11 2jazB1 HIS 569 H 0.12 0.62 -0.28 -0.55 8.41 8.33 2jazB1 HIS 569 HA -0.11 0.02 0.25 -0.75 4.63 4.04 2jazB1 HIS 569 HB2 0.03 0.13 -0.09 -0.04 3.26 3.30 2jazB1 HIS 569 HB3 0.05 0.07 0.03 -0.04 3.20 3.31 2jazB1 HIS 569 HD2 -0.24 -0.03 0.00 -0.04 6.97 6.66 2jazB1 HIS 569 HE1 0.22 0.03 -0.08 -0.04 7.75 7.88 2jazB1 ILE 570 H 0.07 0.59 -0.20 -0.55 8.25 8.15 2jazB1 ILE 570 HA -0.00 0.00 0.38 -0.75 4.18 3.80 2jazB1 ILE 570 HB 0.01 0.17 0.14 -0.04 1.89 2.17 2jazB1 ILE 570 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.39 2jazB1 ILE 570 HG13 0.01 0.14 0.08 -0.04 1.21 1.41 2jazB1 ILE 570 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 2jazB1 ILE 570 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 2jazB1 ASP 571 H 0.01 0.40 -0.21 -0.55 8.40 8.06 2jazB1 ASP 571 HA -0.00 0.06 0.35 -0.75 4.63 4.29 2jazB1 ASP 571 HB2 -0.01 0.14 0.11 -0.04 2.71 2.90 2jazB1 ASP 571 HB3 -0.01 -0.15 -0.02 -0.04 2.70 2.47 2jazB1 ILE 572 H -0.05 0.57 -0.25 -0.55 8.25 7.97 2jazB1 ILE 572 HA -0.09 -0.08 0.41 -0.75 4.18 3.67 2jazB1 ILE 572 HB -0.26 0.20 0.14 -0.04 1.89 1.94 2jazB1 ILE 572 HG12 -0.13 -0.02 -0.02 -0.04 1.49 1.27 2jazB1 ILE 572 HG13 -0.09 0.13 -0.04 -0.04 1.21 1.16 2jazB1 ILE 572 HG23 -0.45 -0.02 -0.16 -0.04 0.93 0.26 2jazB1 ILE 572 HD13 -0.26 -0.00 -0.13 -0.04 0.88 0.45 2jazB1 HIS 573 H -0.05 0.47 -0.14 -0.55 8.41 8.14 2jazB1 HIS 573 HA 0.01 0.06 0.48 -0.75 4.63 4.43 2jazB1 HIS 573 HB2 -0.07 0.11 0.10 -0.04 3.26 3.35 2jazB1 HIS 573 HB3 -0.03 -0.06 0.13 -0.04 3.20 3.20 2jazB1 HIS 573 HD2 -0.43 0.03 -0.06 -0.04 6.97 6.47 2jazB1 HIS 573 HE1 0.20 0.04 0.03 -0.04 7.75 7.97 2jazB1 ARG 574 H 0.02 0.28 -0.80 -0.55 8.46 7.40 2jazB1 ARG 574 HA 0.03 0.15 0.87 -0.75 4.34 4.64 2jazB1 ARG 574 HB2 0.01 -0.06 0.14 -0.04 1.90 1.94 2jazB1 ARG 574 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.73 2jazB1 ARG 574 HG2 0.01 0.07 0.12 -0.04 1.67 1.83 2jazB1 ARG 574 HG3 0.00 -0.02 -0.10 -0.04 1.67 1.51 2jazB1 ARG 574 HD2 0.01 0.02 -0.15 -0.04 3.22 3.05 2jazB1 ARG 574 HD3 0.00 -0.09 -0.16 -0.04 3.22 2.93 2jazB1 GLY 575 H 0.01 0.27 -0.26 -0.55 8.43 7.90 2jazB1 GLY 575 HA2 -0.00 0.01 0.32 -0.51 4.01 3.84 2jazB1 GLY 575 HA3 0.00 -0.01 0.40 -0.51 4.01 3.89 2jazB1 LYS 576 H -0.02 0.24 0.00 -0.55 8.42 8.08 2jazB1 LYS 576 HA -0.01 0.11 0.47 -0.75 4.32 4.14 2jazB1 LYS 576 HB2 -0.01 0.10 -0.07 -0.04 1.87 1.85 2jazB1 LYS 576 HB3 -0.01 -0.10 0.00 -0.04 1.79 1.65 2jazB1 LYS 576 HG2 -0.00 0.26 -0.72 -0.04 1.46 0.95 2jazB1 LYS 576 HG3 -0.00 -0.10 -0.11 -0.04 1.46 1.21 2jazB1 LYS 576 HD2 -0.00 -0.12 0.03 -0.04 1.69 1.56 2jazB1 LYS 576 HD3 -0.00 0.17 0.20 -0.04 1.68 2.00 2jazB1 LYS 576 HE2 -0.00 0.10 0.03 -0.04 2.99 3.07 2jazB1 LYS 576 HE3 -0.00 -0.08 -0.00 -0.04 2.99 2.87