============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 1 1.000 -31.523 107.633 -2.870 -99.200 -91.000 TYR 3 0.840 -25.809 107.014 2.839 -99.200 -91.000 TRP 4 1.040 -18.743 111.171 1.358 -99.200 -91.000 TRP6 4 1.020 -16.580 111.234 2.310 -99.200 -91.000 PHE 26 1.000 -14.830 102.640 5.734 -99.200 -91.000 TYR 33 0.840 -28.617 113.873 4.665 -99.200 -91.000 PHE 38 1.000 -15.666 103.984 11.313 -99.200 -91.000 HIS 40 0.900 -8.794 102.335 17.909 -99.200 -91.000 PHE 47 1.000 -19.955 95.700 6.671 -99.200 -91.000 PHE 51 1.000 -16.305 95.863 0.257 -99.200 -91.000 PHE 56 1.000 -21.605 104.163 0.126 -99.200 -91.000 PHE 62 1.000 -23.660 110.073 8.010 -99.200 -91.000 TYR 71 0.840 -22.065 97.329 12.834 -99.200 -91.000 HIS 81 0.900 -14.169 91.458 17.491 -99.200 -91.000 TYR 95 0.840 -29.102 124.973 12.481 -99.200 -91.000 PHE 104 1.000 -23.342 133.595 19.582 -99.200 -91.000 PHE 107 1.000 -27.841 128.862 17.107 -99.200 -91.000 PHE 110 1.000 -28.331 122.411 20.125 -99.200 -91.000 TYR 120 0.840 -18.465 121.119 22.169 -99.200 -91.000 TYR 123 0.840 -23.689 123.849 17.501 -99.200 -91.000 PHE 126 1.000 -22.653 132.337 12.948 -99.200 -91.000 TRP 130 1.040 -22.342 117.760 18.413 -99.200 -91.000 TRP6 130 1.020 -24.052 116.175 18.795 -99.200 -91.000 PHE 132 1.000 -21.123 113.289 17.654 -99.200 -91.000 HIS 136 0.900 -19.059 101.974 22.874 -99.200 -91.000 PHE 137 1.000 -20.272 104.457 15.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kesA1 PHE 459 HA 0.08 -0.03 0.20 -0.75 4.62 4.11 3kesA1 PHE 459 HB2 0.22 0.02 0.11 -0.04 3.15 3.46 3kesA1 PHE 459 HB3 0.09 0.02 0.20 -0.04 3.06 3.33 3kesA1 PHE 459 HD2 0.08 -0.00 0.06 -0.04 7.28 7.38 3kesA1 PHE 459 HE2 0.05 -0.01 0.03 -0.04 7.38 7.41 3kesA1 PHE 459 HZ 0.04 -0.01 0.02 -0.04 7.32 7.33 3kesA1 GLY 460 H 0.09 0.14 0.11 -0.55 8.43 8.23 3kesA1 GLY 460 HA2 0.03 -0.04 0.38 -0.51 4.01 3.88 3kesA1 GLY 460 HA3 0.01 0.18 0.72 -0.51 4.01 4.41 3kesA1 TYR 461 H 0.14 0.21 -0.34 -0.55 8.29 7.75 3kesA1 TYR 461 HA -0.31 0.19 0.66 -0.75 4.56 4.35 3kesA1 TYR 461 HB2 -0.49 0.01 0.08 -0.04 3.06 2.63 3kesA1 TYR 461 HB3 -1.65 -0.03 0.01 -0.04 2.98 1.27 3kesA1 TYR 461 HD2 -0.11 0.06 -0.04 -0.04 7.15 7.02 3kesA1 TYR 461 HE2 0.04 0.00 -0.06 -0.04 6.85 6.78 3kesA1 TRP 462 H -0.55 0.68 0.43 -0.55 7.97 7.98 3kesA1 TRP 462 HA -0.10 0.05 0.64 -0.75 4.62 4.46 3kesA1 TRP 462 HB2 -0.02 -0.03 0.10 -0.04 3.23 3.24 3kesA1 TRP 462 HB3 -0.09 0.10 -0.16 -0.04 3.23 3.04 3kesA1 TRP 462 HD1 -0.19 0.22 -0.10 -0.04 7.22 7.10 3kesA1 TRP 462 HE1 -0.19 -0.01 -0.19 -0.04 10.20 9.77 3kesA1 TRP 462 HE3 -0.03 0.07 -0.36 -0.04 7.59 7.23 3kesA1 TRP 462 HZ2 -0.12 0.01 -0.14 -0.04 7.44 7.15 3kesA1 TRP 462 HZ3 -0.06 0.03 -0.21 -0.04 7.13 6.85 3kesA1 TRP 462 HH2 -0.08 0.03 -0.16 -0.04 7.19 6.94 3kesA1 CYS 463 H 0.44 0.21 0.25 -0.55 8.50 8.85 3kesA1 CYS 463 HA -0.31 0.17 0.60 -0.75 4.58 4.28 3kesA1 CYS 463 HB2 -0.16 0.19 0.22 -0.04 2.97 3.17 3kesA1 CYS 463 HB3 0.14 -0.00 0.06 -0.04 2.97 3.13 3kesA1 SER 464 H -0.12 0.68 0.32 -0.55 8.46 8.78 3kesA1 SER 464 HA 0.17 -0.13 0.37 -0.75 4.49 4.15 3kesA1 SER 464 HB2 0.29 -0.02 -0.11 -0.04 3.95 4.07 3kesA1 SER 464 HB3 0.19 0.03 0.10 -0.04 3.93 4.21 3kesA1 PRO 465 HA 0.11 -0.00 0.37 -0.51 4.44 4.40 3kesA1 PRO 465 HB2 0.03 0.03 -0.09 -0.04 2.28 2.21 3kesA1 PRO 465 HB3 0.05 -0.02 0.04 -0.04 2.02 2.05 3kesA1 PRO 465 HG2 0.05 0.03 0.03 -0.04 2.03 2.09 3kesA1 PRO 465 HG3 0.07 0.04 0.05 -0.04 2.03 2.15 3kesA1 PRO 465 HD2 0.29 0.04 0.25 -0.04 3.68 4.22 3kesA1 PRO 465 HD3 0.18 0.30 0.05 -0.04 3.65 4.14 3kesA1 SER 466 H 0.09 0.06 0.16 -0.55 8.46 8.23 3kesA1 SER 466 HA 0.19 0.35 0.43 -0.75 4.49 4.71 3kesA1 SER 466 HB2 0.14 0.05 0.21 -0.04 3.95 4.31 3kesA1 SER 466 HB3 0.12 0.11 0.22 -0.04 3.93 4.34 3kesA1 PRO 467 HA -0.02 0.12 0.44 -0.51 4.44 4.47 3kesA1 PRO 467 HB2 0.07 0.04 0.11 -0.04 2.28 2.46 3kesA1 PRO 467 HB3 0.04 -0.11 0.12 -0.04 2.02 2.03 3kesA1 PRO 467 HG2 0.09 0.11 0.10 -0.04 2.03 2.28 3kesA1 PRO 467 HG3 -0.10 0.10 0.04 -0.04 2.03 2.02 3kesA1 PRO 467 HD2 0.19 0.10 0.26 -0.04 3.68 4.19 3kesA1 PRO 467 HD3 0.27 0.21 0.24 -0.04 3.65 4.33 3kesA1 GLU 468 H 0.08 0.13 -0.18 -0.55 8.60 8.08 3kesA1 GLU 468 HA 0.08 0.12 0.34 -0.75 4.29 4.07 3kesA1 GLU 468 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 3kesA1 GLU 468 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 3kesA1 GLU 468 HG2 0.06 0.05 0.03 -0.04 2.34 2.44 3kesA1 GLU 468 HG3 0.06 0.03 0.02 -0.04 2.34 2.42 3kesA1 GLN 469 H 0.04 0.02 -0.31 -0.55 8.47 7.68 3kesA1 GLN 469 HA 0.02 0.13 0.67 -0.75 4.36 4.43 3kesA1 GLN 469 HB2 0.03 0.02 0.05 -0.04 2.15 2.21 3kesA1 GLN 469 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 3kesA1 GLN 469 HG2 0.03 0.06 0.02 -0.04 2.40 2.48 3kesA1 GLN 469 HG3 0.04 -0.09 0.04 -0.04 2.39 2.34 3kesA1 GLN 469 HE21 0.04 0.04 0.04 -0.04 6.97 7.05 3kesA1 GLN 469 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 3kesA1 LEU 470 H -0.08 0.47 -0.25 -0.55 8.37 7.96 3kesA1 LEU 470 HA -0.18 0.03 0.33 -0.75 4.35 3.78 3kesA1 LEU 470 HB2 -0.73 0.06 0.09 -0.04 1.64 1.02 3kesA1 LEU 470 HB3 -1.23 -0.02 -0.03 -0.04 1.64 0.31 3kesA1 LEU 470 HG -0.17 0.12 -0.26 -0.04 1.64 1.29 3kesA1 LEU 470 HD13 -0.48 -0.02 -0.12 -0.04 0.93 0.27 3kesA1 LEU 470 HD23 -0.23 -0.00 -0.07 -0.04 0.89 0.54 3kesA1 GLU 471 H 0.05 0.33 -0.31 -0.55 8.60 8.13 3kesA1 GLU 471 HA 0.27 0.05 0.45 -0.75 4.29 4.30 3kesA1 GLU 471 HB2 0.09 0.18 0.10 -0.04 2.09 2.43 3kesA1 GLU 471 HB3 0.09 -0.03 0.04 -0.04 1.99 2.05 3kesA1 GLU 471 HG2 0.14 0.02 0.07 -0.04 2.34 2.53 3kesA1 GLU 471 HG3 0.38 -0.02 0.06 -0.04 2.34 2.71 3kesA1 ARG 472 H 0.02 0.46 -0.53 -0.55 8.46 7.86 3kesA1 ARG 472 HA 0.03 0.10 0.60 -0.75 4.34 4.31 3kesA1 ARG 472 HB2 0.01 0.08 0.03 -0.04 1.90 1.98 3kesA1 ARG 472 HB3 0.02 -0.08 0.11 -0.04 1.80 1.80 3kesA1 ARG 472 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.59 3kesA1 ARG 472 HG3 0.02 0.11 0.10 -0.04 1.67 1.86 3kesA1 ARG 472 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 3kesA1 ARG 472 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 3kesA1 LEU 473 H 0.02 0.50 -0.24 -0.55 8.37 8.10 3kesA1 LEU 473 HA 0.00 0.00 0.52 -0.75 4.35 4.12 3kesA1 LEU 473 HB2 -0.01 0.15 0.07 -0.04 1.64 1.81 3kesA1 LEU 473 HB3 -0.01 -0.09 -0.05 -0.04 1.64 1.45 3kesA1 LEU 473 HG -0.04 0.08 0.03 -0.04 1.64 1.67 3kesA1 LEU 473 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 3kesA1 LEU 473 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 3kesA1 SER 474 H 0.01 0.06 0.19 -0.55 8.46 8.16 3kesA1 SER 474 HA 0.01 0.18 0.53 -0.75 4.49 4.46 3kesA1 SER 474 HB2 0.00 -0.01 0.17 -0.04 3.95 4.07 3kesA1 SER 474 HB3 0.00 0.13 0.17 -0.04 3.93 4.19 3kesA1 LEU 475 H 0.00 0.19 0.16 -0.55 8.37 8.17 3kesA1 LEU 475 HA 0.00 0.13 0.48 -0.75 4.35 4.21 3kesA1 LEU 475 HB2 -0.01 -0.03 0.14 -0.04 1.64 1.70 3kesA1 LEU 475 HB3 -0.02 0.04 0.00 -0.04 1.64 1.61 3kesA1 LEU 475 HG -0.01 0.02 0.08 -0.04 1.64 1.69 3kesA1 LEU 475 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 3kesA1 LEU 475 HD23 -0.02 0.01 0.03 -0.04 0.89 0.88 3kesA1 LYS 476 H -0.01 0.07 -0.14 -0.55 8.42 7.78 3kesA1 LYS 476 HA -0.02 0.13 0.38 -0.75 4.32 4.06 3kesA1 GLN 477 H -0.01 0.04 -0.29 -0.55 8.47 7.67 3kesA1 GLN 477 HA -0.01 0.12 0.37 -0.75 4.36 4.08 3kesA1 GLN 477 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 3kesA1 GLN 477 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 3kesA1 GLN 477 HG2 -0.00 0.07 0.03 -0.04 2.40 2.46 3kesA1 GLN 477 HG3 -0.00 -0.11 0.03 -0.04 2.39 2.27 3kesA1 GLN 477 HE21 0.00 0.04 0.03 -0.04 6.97 7.00 3kesA1 GLN 477 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 3kesA1 LEU 478 H -0.01 0.46 -0.30 -0.55 8.37 7.97 3kesA1 LEU 478 HA -0.05 0.05 0.21 -0.75 4.35 3.81 3kesA1 LEU 478 HB2 0.01 0.10 0.09 -0.04 1.64 1.79 3kesA1 LEU 478 HB3 0.01 -0.17 -0.15 -0.04 1.64 1.28 3kesA1 LEU 478 HG 0.03 0.11 -0.15 -0.04 1.64 1.59 3kesA1 LEU 478 HD13 0.21 -0.02 -0.17 -0.04 0.93 0.91 3kesA1 LEU 478 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 3kesA1 ALA 479 H -0.03 0.33 -0.67 -0.55 8.40 7.49 3kesA1 ALA 479 HA -0.05 -0.15 0.62 -0.75 4.34 4.01 3kesA1 ALA 479 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 3kesA1 ALA 480 H -0.03 0.48 -0.42 -0.55 8.40 7.89 3kesA1 ALA 480 HA -0.01 0.13 0.55 -0.75 4.34 4.26 3kesA1 ALA 480 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 3kesA1 VAL 481 H -0.06 0.82 0.16 -0.55 8.24 8.61 3kesA1 VAL 481 HA -0.02 0.06 0.73 -0.75 4.13 4.14 3kesA1 VAL 481 HB -0.18 -0.04 0.13 -0.04 2.12 2.00 3kesA1 VAL 481 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 3kesA1 VAL 481 HG23 -0.15 0.02 -0.01 -0.04 0.95 0.78 3kesA1 SER 482 H 0.03 0.16 0.20 -0.55 8.46 8.31 3kesA1 SER 482 HA 0.08 0.08 0.69 -0.75 4.49 4.58 3kesA1 SER 482 HB2 0.04 -0.01 0.12 -0.04 3.95 4.05 3kesA1 SER 482 HB3 0.06 0.02 -0.05 -0.04 3.93 3.92 3kesA1 ASN 483 H 0.12 0.18 0.04 -0.55 8.53 8.31 3kesA1 ASN 483 HA 0.12 0.11 0.24 -0.75 4.76 4.47 3kesA1 ASN 483 HB2 0.09 0.15 -0.10 -0.04 2.88 2.98 3kesA1 ASN 483 HB3 0.08 -0.02 0.14 -0.04 2.79 2.96 3kesA1 ASN 483 HD21 0.05 -0.02 -0.06 -0.04 7.03 6.96 3kesA1 ASN 483 HD22 0.06 -0.01 -0.07 -0.04 7.74 7.67 3kesA1 PHE 484 H 0.28 0.08 -0.22 -0.55 8.34 7.92 3kesA1 PHE 484 HA 0.07 0.34 0.55 -0.75 4.62 4.83 3kesA1 PHE 484 HB2 -0.01 -0.02 -0.07 -0.04 3.15 3.01 3kesA1 PHE 484 HB3 0.03 -0.02 0.05 -0.04 3.06 3.07 3kesA1 PHE 484 HD2 -0.16 0.05 -0.12 -0.04 7.28 7.01 3kesA1 PHE 484 HE2 -0.04 0.00 -0.15 -0.04 7.38 7.16 3kesA1 PHE 484 HZ -0.02 -0.07 -0.10 -0.04 7.32 7.09 3kesA1 VAL 485 H -0.43 0.55 0.46 -0.55 8.24 8.27 3kesA1 VAL 485 HA -0.23 0.29 1.05 -0.75 4.13 4.49 3kesA1 VAL 485 HB -0.06 -0.10 0.12 -0.04 2.12 2.04 3kesA1 VAL 485 HG13 -0.23 -0.02 -0.18 -0.04 0.97 0.50 3kesA1 VAL 485 HG23 0.02 0.05 -0.16 -0.04 0.95 0.82 3kesA1 ILE 486 H -0.43 0.65 0.36 -0.55 8.25 8.28 3kesA1 ILE 486 HA -0.71 0.20 1.08 -0.75 4.18 3.99 3kesA1 ILE 486 HB -0.36 -0.01 -0.07 -0.04 1.89 1.41 3kesA1 ILE 486 HG12 0.03 -0.03 -0.16 -0.04 1.49 1.29 3kesA1 ILE 486 HG13 -0.14 0.22 0.16 -0.04 1.21 1.42 3kesA1 ILE 486 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.90 3kesA1 ILE 486 HD13 0.27 -0.02 -0.09 -0.04 0.88 0.99 3kesA1 GLY 487 H -1.47 0.61 0.35 -0.55 8.43 7.38 3kesA1 GLY 487 HA2 -0.56 0.10 0.75 -0.51 4.01 3.78 3kesA1 GLY 487 HA3 -0.84 0.05 0.50 -0.51 4.01 3.22 3kesA1 ARG 488 H -0.95 0.52 0.22 -0.55 8.46 7.69 3kesA1 ARG 488 HA -0.38 0.21 0.48 -0.75 4.34 3.89 3kesA1 ARG 488 HB2 -1.04 -0.02 -0.11 -0.04 1.90 0.69 3kesA1 ARG 488 HB3 -0.80 -0.07 0.05 -0.04 1.80 0.93 3kesA1 ARG 488 HG2 -0.35 0.12 -0.19 -0.04 1.67 1.21 3kesA1 ARG 488 HG3 -0.95 -0.03 -0.17 -0.04 1.67 0.48 3kesA1 ARG 488 HD2 -1.12 -0.10 0.02 -0.04 3.22 1.98 3kesA1 ARG 488 HD3 -1.43 -0.02 -0.06 -0.04 3.22 1.66 3kesA1 ARG 489 H 0.06 0.62 0.16 -0.55 8.46 8.75 3kesA1 ARG 489 HA 0.06 -0.05 0.38 -0.75 4.34 3.97 3kesA1 ARG 489 HB2 0.03 0.00 0.22 -0.04 1.90 2.11 3kesA1 ARG 489 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 3kesA1 ARG 489 HG2 -0.11 -0.05 0.04 -0.04 1.67 1.51 3kesA1 ARG 489 HG3 0.09 0.19 0.12 -0.04 1.67 2.04 3kesA1 ARG 489 HD2 -0.15 -0.01 0.00 -0.04 3.22 3.02 3kesA1 ARG 489 HD3 -0.03 -0.02 0.06 -0.04 3.22 3.19 3kesA1 GLY 490 H -0.01 0.08 0.19 -0.55 8.43 8.15 3kesA1 GLY 490 HA2 -0.09 -0.02 0.36 -0.51 4.01 3.75 3kesA1 GLY 490 HA3 -0.13 0.16 0.65 -0.51 4.01 4.18 3kesA1 TYR 491 H 0.03 0.38 -0.02 -0.55 8.29 8.13 3kesA1 TYR 491 HA 0.00 0.24 0.94 -0.75 4.56 4.99 3kesA1 TYR 491 HB2 -0.39 0.03 0.03 -0.04 3.06 2.69 3kesA1 TYR 491 HB3 0.03 -0.02 -0.10 -0.04 2.98 2.85 3kesA1 TYR 491 HD2 -0.02 0.15 -0.37 -0.04 7.15 6.87 3kesA1 TYR 491 HE2 0.03 -0.07 -0.18 -0.04 6.85 6.59 3kesA1 GLY 492 H -0.27 0.44 0.31 -0.55 8.43 8.37 3kesA1 GLY 492 HA2 -0.05 -0.03 0.20 -0.51 4.01 3.62 3kesA1 GLY 492 HA3 0.02 0.37 0.89 -0.51 4.01 4.77 3kesA1 CYS 493 H 0.02 0.70 0.40 -0.55 8.50 9.07 3kesA1 CYS 493 HA -0.22 0.00 0.89 -0.75 4.58 4.50 3kesA1 CYS 493 HB2 0.03 0.00 -0.45 -0.04 2.97 2.51 3kesA1 CYS 493 HB3 -0.03 0.00 -0.09 -0.04 2.97 2.81 3kesA1 ILE 494 H -0.19 0.71 0.35 -0.55 8.25 8.58 3kesA1 ILE 494 HA -0.24 0.29 1.06 -0.75 4.18 4.55 3kesA1 ILE 494 HB -0.27 -0.03 0.20 -0.04 1.89 1.75 3kesA1 ILE 494 HG12 -0.13 0.07 -0.13 -0.04 1.49 1.26 3kesA1 ILE 494 HG13 0.06 -0.11 -0.22 -0.04 1.21 0.90 3kesA1 ILE 494 HG23 -0.81 0.00 -0.25 -0.04 0.93 -0.16 3kesA1 ILE 494 HD13 -0.26 -0.00 -0.14 -0.04 0.88 0.43 3kesA1 THR 495 H -0.27 0.90 0.32 -0.55 8.28 8.68 3kesA1 THR 495 HA -0.13 0.15 0.96 -0.75 4.39 4.61 3kesA1 THR 495 HB -0.12 -0.02 0.18 -0.04 4.32 4.32 3kesA1 THR 495 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.08 3kesA1 PHE 496 H 0.12 0.49 0.22 -0.55 8.34 8.61 3kesA1 PHE 496 HA 0.03 0.10 0.63 -0.75 4.62 4.63 3kesA1 PHE 496 HB2 0.14 0.01 0.18 -0.04 3.15 3.43 3kesA1 PHE 496 HB3 0.12 0.11 0.10 -0.04 3.06 3.34 3kesA1 PHE 496 HD2 0.12 0.14 -0.14 -0.04 7.28 7.36 3kesA1 PHE 496 HE2 0.13 0.08 -0.07 -0.04 7.38 7.48 3kesA1 PHE 496 HZ -0.10 -0.04 -0.06 -0.04 7.32 7.07 3kesA1 GLN 497 H 0.07 0.67 0.32 -0.55 8.47 8.99 3kesA1 GLN 497 HA 0.04 0.09 0.73 -0.75 4.36 4.47 3kesA1 GLN 497 HB2 -0.29 0.05 -0.03 -0.04 2.15 1.84 3kesA1 GLN 497 HB3 -0.08 -0.07 0.03 -0.04 2.02 1.87 3kesA1 GLN 497 HG2 -0.10 0.01 -0.31 -0.04 2.40 1.97 3kesA1 GLN 497 HG3 -0.11 -0.01 -0.14 -0.04 2.39 2.09 3kesA1 GLN 497 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.82 3kesA1 GLN 497 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57 3kesA1 HIS 498 H 0.16 0.19 0.05 -0.55 8.41 8.26 3kesA1 HIS 498 HA 0.08 0.11 0.80 -0.75 4.63 4.87 3kesA1 HIS 498 HB2 0.12 0.06 0.01 -0.04 3.26 3.40 3kesA1 HIS 498 HB3 0.07 -0.00 0.13 -0.04 3.20 3.35 3kesA1 HIS 498 HD2 0.06 0.22 -0.15 -0.04 6.97 7.05 3kesA1 HIS 498 HE1 0.05 0.00 0.03 -0.04 7.75 7.79 3kesA1 ASP 499 H 0.14 0.06 0.09 -0.55 8.40 8.14 3kesA1 ASP 499 HA 0.08 0.19 0.50 -0.75 4.63 4.65 3kesA1 ASP 499 HB2 0.05 -0.01 0.05 -0.04 2.71 2.75 3kesA1 ASP 499 HB3 0.03 -0.02 -0.14 -0.04 2.70 2.52 3kesA1 VAL 500 H -0.02 0.49 0.27 -0.55 8.24 8.43 3kesA1 VAL 500 HA -0.03 0.33 0.89 -0.75 4.13 4.57 3kesA1 VAL 500 HB -0.26 -0.02 -0.12 -0.04 2.12 1.68 3kesA1 VAL 500 HG13 -0.44 0.06 -0.15 -0.04 0.97 0.40 3kesA1 VAL 500 HG23 -0.32 -0.00 -0.07 -0.04 0.95 0.52 3kesA1 ASP 501 H -0.03 0.38 0.07 -0.55 8.40 8.27 3kesA1 ASP 501 HA -0.06 0.22 0.88 -0.75 4.63 4.91 3kesA1 ASP 501 HB2 -0.03 0.28 0.18 -0.04 2.71 3.09 3kesA1 ASP 501 HB3 -0.03 -0.19 0.33 -0.04 2.70 2.78 3kesA1 LEU 502 H -0.07 0.82 0.22 -0.55 8.37 8.79 3kesA1 LEU 502 HA 0.12 0.16 0.77 -0.75 4.35 4.65 3kesA1 LEU 502 HB2 -0.05 0.08 0.03 -0.04 1.64 1.66 3kesA1 LEU 502 HB3 0.24 -0.07 0.08 -0.04 1.64 1.86 3kesA1 LEU 502 HG -0.32 0.06 -0.25 -0.04 1.64 1.09 3kesA1 LEU 502 HD13 -0.83 0.00 -0.08 -0.04 0.93 -0.03 3kesA1 LEU 502 HD23 -0.27 0.02 -0.22 -0.04 0.89 0.38 3kesA1 THR 503 H -0.09 0.17 -0.22 -0.55 8.28 7.59 3kesA1 THR 503 HA -0.02 0.07 0.27 -0.75 4.39 3.95 3kesA1 THR 503 HB -0.08 0.00 0.04 -0.04 4.32 4.24 3kesA1 THR 503 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.04 3kesA1 ALA 504 H -0.45 0.13 -0.37 -0.55 8.40 7.15 3kesA1 ALA 504 HA -0.27 0.09 0.41 -0.75 4.34 3.82 3kesA1 ALA 504 HB3 -0.64 0.02 0.04 -0.04 1.41 0.79 3kesA1 PHE 505 H -0.25 0.59 -0.46 -0.55 8.34 7.68 3kesA1 PHE 505 HA -0.11 0.19 0.78 -0.75 4.62 4.72 3kesA1 PHE 505 HB2 0.16 0.07 0.01 -0.04 3.15 3.34 3kesA1 PHE 505 HB3 -0.04 -0.06 0.07 -0.04 3.06 2.98 3kesA1 PHE 505 HD2 0.00 0.04 -0.08 -0.04 7.28 7.20 3kesA1 PHE 505 HE2 0.01 0.06 -0.03 -0.04 7.38 7.38 3kesA1 PHE 505 HZ 0.12 0.02 -0.01 -0.04 7.32 7.42 3kesA1 THR 506 H -0.17 0.33 -0.23 -0.55 8.28 7.66 3kesA1 THR 506 HA -0.83 0.05 0.16 -0.75 4.39 3.02 3kesA1 THR 506 HB -0.14 0.01 0.01 -0.04 4.32 4.17 3kesA1 THR 506 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 3kesA1 LYS 507 H -0.17 0.09 -0.34 -0.55 8.42 7.45 3kesA1 LYS 507 HA -0.12 0.03 0.36 -0.75 4.32 3.83 3kesA1 SER 508 H -0.21 0.24 -0.28 -0.55 8.46 7.67 3kesA1 SER 508 HA -0.19 0.14 0.49 -0.75 4.49 4.18 3kesA1 SER 508 HB2 -0.08 0.22 -0.03 -0.04 3.95 4.02 3kesA1 SER 508 HB3 -0.09 -0.04 0.05 -0.04 3.93 3.81 3kesA1 PHE 509 H -0.28 0.25 0.06 -0.55 8.34 7.82 3kesA1 PHE 509 HA -0.09 0.14 0.47 -0.75 4.62 4.39 3kesA1 PHE 509 HB2 -0.10 -0.09 0.19 -0.04 3.15 3.10 3kesA1 PHE 509 HB3 -0.12 0.03 0.05 -0.04 3.06 2.98 3kesA1 PHE 509 HD2 0.00 -0.02 -0.00 -0.04 7.28 7.22 3kesA1 PHE 509 HE2 0.01 0.08 -0.24 -0.04 7.38 7.19 3kesA1 PHE 509 HZ -0.02 0.03 -0.18 -0.04 7.32 7.11 3kesA1 ARG 510 H -0.06 0.08 -0.09 -0.55 8.46 7.83 3kesA1 ARG 510 HA -0.91 0.08 0.33 -0.75 4.34 3.08 3kesA1 ARG 510 HB2 -0.09 -0.07 0.13 -0.04 1.90 1.83 3kesA1 ARG 510 HB3 -0.08 0.04 0.04 -0.04 1.80 1.77 3kesA1 ARG 510 HG2 0.06 0.09 -0.01 -0.04 1.67 1.76 3kesA1 ARG 510 HG3 -0.11 -0.00 0.07 -0.04 1.67 1.58 3kesA1 ARG 510 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 3kesA1 ARG 510 HD3 0.13 0.06 0.02 -0.04 3.22 3.39 3kesA1 GLU 511 H -0.12 0.03 -0.29 -0.55 8.60 7.68 3kesA1 GLU 511 HA -0.07 0.17 0.31 -0.75 4.29 3.95 3kesA1 GLU 512 H -0.12 0.61 -0.04 -0.55 8.60 8.50 3kesA1 GLU 512 HA -0.07 0.07 0.59 -0.75 4.29 4.13 3kesA1 GLU 512 HB2 -0.05 0.14 0.19 -0.04 2.09 2.32 3kesA1 GLU 512 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 3kesA1 GLU 512 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.21 3kesA1 GLU 512 HG3 0.05 -0.08 0.02 -0.04 2.34 2.29 3kesA1 LEU 513 H -0.25 0.68 -0.01 -0.55 8.37 8.25 3kesA1 LEU 513 HA -0.31 -0.03 0.39 -0.75 4.35 3.65 3kesA1 LEU 513 HB2 -0.31 0.12 0.11 -0.04 1.64 1.51 3kesA1 LEU 513 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.56 3kesA1 LEU 513 HG -0.40 -0.02 0.05 -0.04 1.64 1.23 3kesA1 LEU 513 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 3kesA1 LEU 513 HD23 -0.64 -0.01 -0.05 -0.04 0.89 0.15 3kesA1 PHE 514 H -0.17 0.45 -0.04 -0.55 8.34 8.02 3kesA1 PHE 514 HA -0.60 0.06 0.34 -0.75 4.62 3.66 3kesA1 PHE 514 HB2 -0.17 0.22 0.28 -0.04 3.15 3.44 3kesA1 PHE 514 HB3 -0.39 0.01 0.11 -0.04 3.06 2.74 3kesA1 PHE 514 HD2 0.00 0.00 -0.14 -0.04 7.28 7.10 3kesA1 PHE 514 HE2 0.09 0.01 -0.12 -0.04 7.38 7.31 3kesA1 PHE 514 HZ 0.12 -0.12 -0.12 -0.04 7.32 7.16 3kesA1 GLY 515 H -0.44 0.62 0.48 -0.55 8.43 8.54 3kesA1 GLY 515 HA2 -0.23 -0.01 0.42 -0.51 4.01 3.68 3kesA1 GLY 515 HA3 -0.35 0.10 0.70 -0.51 4.01 3.95 3kesA1 LYS 516 H -0.17 0.09 -0.40 -0.55 8.42 7.39 3kesA1 LYS 516 HA -0.08 0.14 0.80 -0.75 4.32 4.43 3kesA1 ILE 517 H -0.16 0.53 0.27 -0.55 8.25 8.35 3kesA1 ILE 517 HA -0.10 0.01 0.55 -0.75 4.18 3.89 3kesA1 ILE 517 HB -0.37 0.00 0.14 -0.04 1.89 1.62 3kesA1 ILE 517 HG12 -0.09 0.15 0.07 -0.04 1.49 1.58 3kesA1 ILE 517 HG13 -0.33 -0.07 -0.07 -0.04 1.21 0.70 3kesA1 ILE 517 HG23 -0.50 -0.02 -0.04 -0.04 0.93 0.33 3kesA1 ILE 517 HD13 0.25 -0.01 0.00 -0.04 0.88 1.08 3kesA1 VAL 518 H -0.16 0.39 0.14 -0.55 8.24 8.06 3kesA1 VAL 518 HA -0.21 0.34 0.99 -0.75 4.13 4.49 3kesA1 VAL 518 HB -0.01 0.03 0.13 -0.04 2.12 2.23 3kesA1 VAL 518 HG13 -0.10 -0.01 -0.24 -0.04 0.97 0.58 3kesA1 VAL 518 HG23 -0.17 -0.02 -0.11 -0.04 0.95 0.61 3kesA1 ILE 519 H -0.17 0.69 0.16 -0.55 8.25 8.38 3kesA1 ILE 519 HA 0.12 0.15 0.97 -0.75 4.18 4.66 3kesA1 ILE 519 HB -0.04 -0.07 0.06 -0.04 1.89 1.79 3kesA1 ILE 519 HG12 -0.05 0.11 -0.47 -0.04 1.49 1.03 3kesA1 ILE 519 HG13 -0.07 0.02 -0.58 -0.04 1.21 0.55 3kesA1 ILE 519 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.68 3kesA1 ILE 519 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 3kesA1 PHE 520 H 0.34 0.19 0.03 -0.55 8.34 8.34 3kesA1 PHE 520 HA 0.00 0.25 0.99 -0.75 4.62 5.11 3kesA1 PHE 520 HB2 -0.44 -0.03 0.08 -0.04 3.15 2.72 3kesA1 PHE 520 HB3 -0.11 0.08 -0.08 -0.04 3.06 2.92 3kesA1 PHE 520 HD2 -0.04 0.09 -0.22 -0.04 7.28 7.07 3kesA1 PHE 520 HE2 -0.11 0.06 -0.26 -0.04 7.38 7.02 3kesA1 PHE 520 HZ -0.18 -0.03 -0.22 -0.04 7.32 6.85 3kesA1 ARG 521 H 0.14 0.57 0.16 -0.55 8.46 8.78 3kesA1 ARG 521 HA 0.08 0.18 0.68 -0.75 4.34 4.51 3kesA1 SER 522 H 0.17 0.16 0.17 -0.55 8.46 8.42 3kesA1 SER 522 HA 0.32 0.18 0.51 -0.75 4.49 4.75 3kesA1 SER 522 HB2 0.13 0.04 0.05 -0.04 3.95 4.13 3kesA1 SER 522 HB3 0.22 0.05 0.13 -0.04 3.93 4.29 3kesA1 SER 523 H 0.13 0.00 -0.24 -0.55 8.46 7.80 3kesA1 SER 523 HA 0.10 0.13 0.55 -0.75 4.49 4.51 3kesA1 SER 523 HB2 0.08 0.05 0.10 -0.04 3.95 4.14 3kesA1 SER 523 HB3 0.08 -0.06 0.05 -0.04 3.93 3.97 3kesA1 LYS 524 H 0.18 0.21 -0.74 -0.55 8.42 7.51 3kesA1 LYS 524 HA 0.20 0.11 0.30 -0.75 4.32 4.18 3kesA1 LYS 524 HB2 0.16 0.03 0.22 -0.04 1.87 2.24 3kesA1 LYS 524 HB3 0.17 0.06 0.12 -0.04 1.79 2.11 3kesA1 LYS 524 HG2 0.12 -0.11 -0.36 -0.04 1.46 1.06 3kesA1 LYS 524 HG3 0.12 0.10 0.10 -0.04 1.46 1.74 3kesA1 LYS 524 HD2 0.09 0.15 0.09 -0.04 1.69 1.97 3kesA1 LYS 524 HD3 0.12 -0.02 0.05 -0.04 1.68 1.79 3kesA1 LYS 524 HE2 0.09 -0.07 0.09 -0.04 2.99 3.06 3kesA1 LYS 524 HE3 0.11 0.10 0.13 -0.04 2.99 3.29 3kesA1 THR 525 H 0.17 0.04 -0.13 -0.55 8.28 7.82 3kesA1 THR 525 HA 0.18 0.23 0.72 -0.75 4.39 4.76 3kesA1 THR 525 HB 0.09 0.03 0.03 -0.04 4.32 4.43 3kesA1 THR 525 HG23 0.13 0.06 -0.23 -0.04 1.22 1.14 3kesA1 VAL 526 H 0.05 0.31 0.13 -0.55 8.24 8.19 3kesA1 VAL 526 HA -0.21 0.28 0.76 -0.75 4.13 4.21 3kesA1 VAL 526 HB -0.48 0.01 -0.09 -0.04 2.12 1.52 3kesA1 VAL 526 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 3kesA1 VAL 526 HG23 -0.97 -0.01 -0.28 -0.04 0.95 -0.35 3kesA1 GLU 527 H -0.16 0.52 0.24 -0.55 8.60 8.66 3kesA1 GLU 527 HA 0.00 0.23 0.79 -0.75 4.29 4.56 3kesA1 GLU 527 HB2 -0.01 0.04 -0.18 -0.04 2.09 1.90 3kesA1 GLU 527 HB3 0.03 0.06 0.04 -0.04 1.99 2.09 3kesA1 GLU 527 HG2 0.00 -0.05 -0.20 -0.04 2.34 2.05 3kesA1 GLU 527 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.26 3kesA1 VAL 528 H -0.03 0.32 0.09 -0.55 8.24 8.07 3kesA1 VAL 528 HA -0.32 0.32 1.02 -0.75 4.13 4.39 3kesA1 VAL 528 HB -0.86 0.02 0.06 -0.04 2.12 1.31 3kesA1 VAL 528 HG13 -0.68 0.01 -0.09 -0.04 0.97 0.16 3kesA1 VAL 528 HG23 -0.71 -0.02 -0.22 -0.04 0.95 -0.04 3kesA1 TYR 529 H -0.30 0.60 0.27 -0.55 8.29 8.31 3kesA1 TYR 529 HA 0.00 -0.04 0.36 -0.75 4.56 4.12 3kesA1 TYR 529 HB2 0.04 0.23 0.13 -0.04 3.06 3.42 3kesA1 TYR 529 HB3 0.03 -0.03 0.04 -0.04 2.98 2.99 3kesA1 TYR 529 HD2 0.07 0.04 -0.14 -0.04 7.15 7.08 3kesA1 TYR 529 HE2 0.17 -0.05 -0.06 -0.04 6.85 6.87 3kesA1 PRO 530 HA 0.06 0.13 0.31 -0.51 4.44 4.43 3kesA1 PRO 530 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 3kesA1 PRO 530 HB3 0.01 -0.00 -0.04 -0.04 2.02 1.94 3kesA1 PRO 530 HG2 0.01 -0.03 -0.01 -0.04 2.03 1.95 3kesA1 PRO 530 HG3 -0.02 0.09 -0.08 -0.04 2.03 1.98 3kesA1 PRO 530 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 3kesA1 PRO 530 HD3 -0.05 0.20 -0.11 -0.04 3.65 3.64 3kesA1 ASP 531 H 0.08 0.12 -0.33 -0.55 8.40 7.73 3kesA1 ASP 531 HA 0.04 0.10 0.75 -0.75 4.63 4.76 3kesA1 ASP 531 HB2 0.03 0.08 0.03 -0.04 2.71 2.81 3kesA1 ASP 531 HB3 0.06 0.01 0.11 -0.04 2.70 2.84 3kesA1 GLU 532 H 0.03 0.21 0.11 -0.55 8.60 8.39 3kesA1 GLU 532 HA 0.02 0.20 0.34 -0.75 4.29 4.10 3kesA1 ALA 533 H 0.01 0.01 -0.35 -0.55 8.40 7.53 3kesA1 ALA 533 HA -0.01 0.14 0.58 -0.75 4.34 4.29 3kesA1 ALA 533 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 3kesA1 THR 534 H 0.03 0.45 -0.24 -0.55 8.28 7.96 3kesA1 THR 534 HA -0.00 0.11 0.64 -0.75 4.39 4.39 3kesA1 THR 534 HB 0.19 -0.05 0.12 -0.04 4.32 4.54 3kesA1 THR 534 HG23 0.07 -0.04 -0.04 -0.04 1.22 1.17 3kesA1 LYS 535 H -0.09 0.25 -0.49 -0.55 8.42 7.54 3kesA1 LYS 535 HA -0.94 0.07 0.36 -0.75 4.32 3.05 3kesA1 LYS 535 HB2 -0.05 0.02 0.03 -0.04 1.87 1.83 3kesA1 LYS 535 HB3 -0.09 0.03 0.16 -0.04 1.79 1.85 3kesA1 LYS 535 HG2 -0.15 0.26 -0.21 -0.04 1.46 1.31 3kesA1 LYS 535 HG3 -0.17 -0.05 -0.03 -0.04 1.46 1.16 3kesA1 LYS 535 HD2 0.01 -0.10 0.03 -0.04 1.69 1.60 3kesA1 LYS 535 HD3 0.06 -0.08 -0.03 -0.04 1.68 1.59 3kesA1 LYS 535 HE2 0.25 0.10 0.08 -0.04 2.99 3.38 3kesA1 LYS 535 HE3 0.13 0.07 0.06 -0.04 2.99 3.20 3kesA1 PRO 536 HA -0.09 0.15 0.35 -0.51 4.44 4.34 3kesA1 PRO 536 HB2 0.04 0.00 -0.03 -0.04 2.28 2.26 3kesA1 PRO 536 HB3 -0.08 -0.01 -0.01 -0.04 2.02 1.88 3kesA1 PRO 536 HG2 -0.06 0.16 -0.07 -0.04 2.03 2.02 3kesA1 PRO 536 HG3 -0.07 -0.11 -0.06 -0.04 2.03 1.75 3kesA1 PRO 536 HD2 -1.28 0.05 0.16 -0.04 3.68 2.57 3kesA1 PRO 536 HD3 -0.81 0.30 0.29 -0.04 3.65 3.38 3kesA1 ILE 538 HA 0.02 0.05 0.31 -0.75 4.18 3.81 3kesA1 ILE 538 HB -0.08 -0.05 0.12 -0.04 1.89 1.84 3kesA1 ILE 538 HG12 -0.25 -0.06 0.08 -0.04 1.49 1.22 3kesA1 ILE 538 HG13 -0.17 0.01 0.14 -0.04 1.21 1.15 3kesA1 ILE 538 HG23 0.06 0.01 -0.06 -0.04 0.93 0.91 3kesA1 ILE 538 HD13 -0.45 -0.01 0.00 -0.04 0.88 0.38 3kesA1 GLY 539 H 0.09 0.71 0.25 -0.55 8.43 8.93 3kesA1 GLY 539 HA2 0.09 -0.01 0.36 -0.51 4.01 3.94 3kesA1 GLY 539 HA3 -0.06 0.10 0.74 -0.51 4.01 4.29 3kesA1 HIS 540 H 0.06 0.20 -0.23 -0.55 8.41 7.90 3kesA1 HIS 540 HA 0.02 0.21 0.91 -0.75 4.63 5.02 3kesA1 HIS 540 HB2 -0.01 0.00 -0.02 -0.04 3.26 3.19 3kesA1 HIS 540 HB3 -0.02 -0.08 0.01 -0.04 3.20 3.07 3kesA1 HIS 540 HD2 0.01 0.21 -0.12 -0.04 6.97 7.02 3kesA1 HIS 540 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 3kesA1 GLY 541 H 0.07 0.10 0.19 -0.55 8.43 8.24 3kesA1 GLY 541 HA2 0.06 0.21 0.49 -0.51 4.01 4.26 3kesA1 GLY 541 HA3 0.17 0.03 0.52 -0.51 4.01 4.22 3kesA1 LEU 542 H 0.45 0.14 0.17 -0.55 8.37 8.59 3kesA1 LEU 542 HA -0.12 0.15 0.65 -0.75 4.35 4.28 3kesA1 LEU 542 HB2 -0.10 0.03 0.02 -0.04 1.64 1.54 3kesA1 LEU 542 HB3 -0.08 0.03 0.11 -0.04 1.64 1.66 3kesA1 LEU 542 HG 0.10 -0.04 -0.04 -0.04 1.64 1.62 3kesA1 LEU 542 HD13 -0.27 -0.00 -0.06 -0.04 0.93 0.56 3kesA1 LEU 542 HD23 -0.42 0.01 -0.11 -0.04 0.89 0.32 3kesA1 ASN 543 H 0.29 0.51 -0.32 -0.55 8.53 8.46 3kesA1 ASN 543 HA 0.54 0.05 0.47 -0.75 4.76 5.07 3kesA1 ASN 543 HB2 0.23 -0.01 0.02 -0.04 2.88 3.08 3kesA1 ASN 543 HB3 0.16 -0.04 0.03 -0.04 2.79 2.90 3kesA1 ASN 543 HD21 0.02 -0.11 0.11 -0.04 7.03 7.01 3kesA1 ASN 543 HD22 0.01 0.44 0.13 -0.04 7.74 8.27 3kesA1 VAL 544 H 0.51 0.54 -0.11 -0.55 8.24 8.63 3kesA1 VAL 544 HA 0.21 0.13 0.80 -0.75 4.13 4.52 3kesA1 VAL 544 HB 0.22 0.01 0.04 -0.04 2.12 2.35 3kesA1 VAL 544 HG13 0.18 -0.02 -0.51 -0.04 0.97 0.58 3kesA1 VAL 544 HG23 0.29 0.05 -0.27 -0.04 0.95 0.98 3kesA1 PRO 545 HA -0.10 0.17 0.26 -0.51 4.44 4.25 3kesA1 PRO 545 HB2 -0.31 -0.12 0.05 -0.04 2.28 1.86 3kesA1 PRO 545 HB3 -0.14 0.10 0.19 -0.04 2.02 2.12 3kesA1 PRO 545 HG2 -0.28 -0.04 0.10 -0.04 2.03 1.77 3kesA1 PRO 545 HG3 -0.04 0.15 0.19 -0.04 2.03 2.29 3kesA1 PRO 545 HD2 -0.24 -0.00 0.17 -0.04 3.68 3.56 3kesA1 PRO 545 HD3 0.11 0.12 0.25 -0.04 3.65 4.09 3kesA1 ALA 546 H -0.18 0.57 0.36 -0.55 8.40 8.61 3kesA1 ALA 546 HA -0.14 0.07 0.72 -0.75 4.34 4.24 3kesA1 ALA 546 HB3 -0.28 0.00 -0.20 -0.04 1.41 0.89 3kesA1 ILE 547 H -0.21 0.71 0.33 -0.55 8.25 8.53 3kesA1 ILE 547 HA -0.27 0.27 1.07 -0.75 4.18 4.50 3kesA1 ILE 547 HB -0.14 -0.02 0.14 -0.04 1.89 1.83 3kesA1 ILE 547 HG12 -0.13 0.07 -0.03 -0.04 1.49 1.36 3kesA1 ILE 547 HG13 -0.12 -0.06 -0.19 -0.04 1.21 0.80 3kesA1 ILE 547 HG23 -0.18 -0.01 -0.12 -0.04 0.93 0.58 3kesA1 ILE 547 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.71 3kesA1 ILE 548 H -0.62 0.85 0.44 -0.55 8.25 8.36 3kesA1 ILE 548 HA -0.33 0.26 1.15 -0.75 4.18 4.50 3kesA1 ILE 548 HB -1.63 0.05 0.06 -0.04 1.89 0.34 3kesA1 ILE 548 HG12 -0.23 -0.04 -0.14 -0.04 1.49 1.04 3kesA1 ILE 548 HG13 -0.38 -0.06 -0.51 -0.04 1.21 0.21 3kesA1 ILE 548 HG23 -0.29 -0.01 -0.21 -0.04 0.93 0.38 3kesA1 ILE 548 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.66 3kesA1 THR 549 H -0.18 0.54 0.36 -0.55 8.28 8.44 3kesA1 THR 549 HA -0.18 0.41 1.04 -0.75 4.39 4.91 3kesA1 THR 549 HB -0.06 -0.12 0.10 -0.04 4.32 4.21 3kesA1 THR 549 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.93 3kesA1 LEU 550 H 0.08 0.69 0.31 -0.55 8.37 8.90 3kesA1 LEU 550 HA 0.17 0.21 0.97 -0.75 4.35 4.94 3kesA1 LEU 550 HB2 0.38 -0.03 0.15 -0.04 1.64 2.10 3kesA1 LEU 550 HB3 0.29 0.17 0.00 -0.04 1.64 2.06 3kesA1 LEU 550 HG 0.13 -0.09 -0.25 -0.04 1.64 1.39 3kesA1 LEU 550 HD13 0.27 0.06 -0.05 -0.04 0.93 1.16 3kesA1 LEU 550 HD23 0.28 -0.00 -0.19 -0.04 0.89 0.93 3kesA1 GLU 551 H 0.11 0.69 0.20 -0.55 8.60 9.05 3kesA1 GLU 551 HA 0.06 0.04 0.62 -0.75 4.29 4.26 3kesA1 GLU 551 HB2 -0.01 0.12 -0.15 -0.04 2.09 2.01 3kesA1 GLU 551 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.92 3kesA1 GLU 551 HG2 0.01 -0.02 -0.19 -0.04 2.34 2.10 3kesA1 GLU 551 HG3 0.02 -0.03 -0.43 -0.04 2.34 1.86 3kesA1 ASN 552 H -0.02 0.32 0.17 -0.55 8.53 8.45 3kesA1 ASN 552 HA -0.16 0.01 0.31 -0.75 4.76 4.17 3kesA1 ASN 552 HB2 0.04 0.16 -0.04 -0.04 2.88 2.99 3kesA1 ASN 552 HB3 0.16 -0.07 0.15 -0.04 2.79 2.99 3kesA1 ASN 552 HD21 -0.07 -0.06 0.01 -0.04 7.03 6.87 3kesA1 ASN 552 HD22 -0.10 0.12 -0.05 -0.04 7.74 7.66 3kesA1 VAL 553 H -0.11 0.66 0.12 -0.55 8.24 8.36 3kesA1 VAL 553 HA 0.09 0.13 0.77 -0.75 4.13 4.36 3kesA1 VAL 553 HB 0.32 0.03 0.07 -0.04 2.12 2.50 3kesA1 VAL 553 HG13 0.18 -0.03 -0.14 -0.04 0.97 0.94 3kesA1 VAL 553 HG23 0.37 0.03 -0.16 -0.04 0.95 1.16 3kesA1 TYR 554 H 0.05 0.28 0.17 -0.55 8.29 8.23 3kesA1 TYR 554 HA -0.08 0.12 0.86 -0.75 4.56 4.71 3kesA1 TYR 554 HB2 -0.08 0.01 -0.05 -0.04 3.06 2.91 3kesA1 TYR 554 HB3 -0.17 0.06 0.04 -0.04 2.98 2.86 3kesA1 TYR 554 HD2 0.23 0.05 -0.11 -0.04 7.15 7.28 3kesA1 TYR 554 HE2 0.09 0.06 -0.03 -0.04 6.85 6.92 3kesA1 PRO 555 HA -1.15 0.10 0.54 -0.51 4.44 3.42 3kesA1 PRO 555 HB2 -0.47 0.04 -0.04 -0.04 2.28 1.77 3kesA1 PRO 555 HB3 -0.61 0.02 0.11 -0.04 2.02 1.49 3kesA1 PRO 555 HG2 -0.95 -0.01 -0.04 -0.04 2.03 1.00 3kesA1 PRO 555 HG3 -0.83 0.02 0.01 -0.04 2.03 1.18 3kesA1 PRO 555 HD2 -0.52 0.10 0.16 -0.04 3.68 3.39 3kesA1 PRO 555 HD3 -0.57 0.15 0.17 -0.04 3.65 3.35 3kesA1 VAL 556 H -0.24 0.12 0.13 -0.55 8.24 7.71 3kesA1 VAL 556 HA -0.12 0.24 1.17 -0.75 4.13 4.66 3kesA1 VAL 556 HB -0.06 0.03 -0.13 -0.04 2.12 1.92 3kesA1 VAL 556 HG13 -0.06 0.02 0.02 -0.04 0.97 0.91 3kesA1 VAL 556 HG23 -0.07 -0.01 0.08 -0.04 0.95 0.90 3kesA1 PRO 563 HA -0.07 0.19 0.17 -0.51 4.44 4.22 3kesA1 PRO 563 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.25 3kesA1 PRO 563 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 3kesA1 PRO 563 HG2 -0.02 -0.04 0.06 -0.04 2.03 1.99 3kesA1 PRO 563 HG3 -0.00 0.01 0.04 -0.04 2.03 2.03 3kesA1 PRO 563 HD2 -0.03 -0.04 0.07 -0.04 3.68 3.64 3kesA1 PRO 563 HD3 -0.02 0.00 0.05 -0.04 3.65 3.64 3kesA1 LYS 565 HA -0.57 -0.02 0.14 -0.75 4.32 3.12 3kesA1 ASP 566 H -0.02 0.23 0.07 -0.55 8.40 8.14 3kesA1 ASP 566 HA 0.05 0.10 0.69 -0.75 4.63 4.72 3kesA1 ASP 566 HB2 0.00 0.10 0.04 -0.04 2.71 2.81 3kesA1 ASP 566 HB3 0.03 0.02 0.17 -0.04 2.70 2.88 3kesA1 THR 567 H 0.07 0.27 0.20 -0.55 8.28 8.28 3kesA1 THR 567 HA -0.05 0.12 0.11 -0.75 4.39 3.81 3kesA1 THR 567 HB -0.15 -0.02 0.03 -0.04 4.32 4.14 3kesA1 THR 567 HG23 -0.48 0.03 -0.05 -0.04 1.22 0.68 3kesA1 THR 568 H 0.11 0.06 -0.35 -0.55 8.28 7.55 3kesA1 THR 568 HA 0.11 0.10 0.48 -0.75 4.39 4.33 3kesA1 THR 568 HB 0.06 0.02 0.07 -0.04 4.32 4.42 3kesA1 THR 568 HG23 0.06 0.00 0.02 -0.04 1.22 1.26 3kesA1 LYS 569 H 0.17 0.41 -0.26 -0.55 8.42 8.18 3kesA1 LYS 569 HA 0.12 0.07 0.67 -0.75 4.32 4.42 3kesA1 PHE 570 H 0.29 0.41 -0.24 -0.55 8.34 8.26 3kesA1 PHE 570 HA 0.20 0.12 0.18 -0.75 4.62 4.36 3kesA1 PHE 570 HB2 0.07 0.13 0.10 -0.04 3.15 3.41 3kesA1 PHE 570 HB3 0.07 -0.04 0.06 -0.04 3.06 3.12 3kesA1 PHE 570 HD2 -0.01 0.08 -0.01 -0.04 7.28 7.30 3kesA1 PHE 570 HE2 -0.06 -0.00 0.00 -0.04 7.38 7.28 3kesA1 PHE 570 HZ 0.06 0.02 0.01 -0.04 7.32 7.37 3kesA1 ALA 571 H 0.17 0.12 -0.09 -0.55 8.40 8.05 3kesA1 ALA 571 HA 0.04 0.08 0.41 -0.75 4.34 4.12 3kesA1 ALA 571 HB3 0.05 0.02 0.05 -0.04 1.41 1.50 3kesA1 GLU 572 H 0.03 0.22 -0.34 -0.55 8.60 7.97 3kesA1 GLU 572 HA -0.06 0.05 0.51 -0.75 4.29 4.04 3kesA1 GLU 572 HB2 -0.10 0.21 0.14 -0.04 2.09 2.30 3kesA1 GLU 572 HB3 -0.18 0.03 0.04 -0.04 1.99 1.84 3kesA1 GLU 572 HG2 -0.05 0.02 0.02 -0.04 2.34 2.28 3kesA1 GLU 572 HG3 -0.02 -0.12 -0.00 -0.04 2.34 2.16 3kesA1 PHE 573 H 0.07 0.36 -0.05 -0.55 8.34 8.16 3kesA1 PHE 573 HA 0.03 0.03 0.56 -0.75 4.62 4.48 3kesA1 PHE 573 HB2 -0.36 0.12 0.17 -0.04 3.15 3.04 3kesA1 PHE 573 HB3 -0.18 -0.02 0.01 -0.04 3.06 2.82 3kesA1 PHE 573 HD2 0.15 0.05 -0.05 -0.04 7.28 7.40 3kesA1 PHE 573 HE2 0.18 0.06 -0.33 -0.04 7.38 7.25 3kesA1 PHE 573 HZ 0.06 0.03 -0.19 -0.04 7.32 7.17 3kesA1 GLN 574 H -0.10 0.39 -0.27 -0.55 8.47 7.94 3kesA1 GLN 574 HA -0.07 0.05 0.48 -0.75 4.36 4.07 3kesA1 GLN 574 HB2 -0.05 0.10 0.16 -0.04 2.15 2.32 3kesA1 GLN 574 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.94 3kesA1 GLN 574 HG2 -0.13 -0.00 0.00 -0.04 2.40 2.23 3kesA1 GLN 574 HG3 -0.47 0.10 -0.02 -0.04 2.39 1.97 3kesA1 GLN 574 HE21 0.20 -0.02 -0.02 -0.04 6.97 7.09 3kesA1 GLN 574 HE22 0.19 0.02 -0.02 -0.04 7.69 7.84 3kesA1 VAL 575 H -0.03 0.41 -0.07 -0.55 8.24 7.99 3kesA1 VAL 575 HA -0.05 0.04 0.55 -0.75 4.13 3.92 3kesA1 VAL 575 HB -0.04 0.13 0.22 -0.04 2.12 2.39 3kesA1 VAL 575 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.79 3kesA1 VAL 575 HG23 -0.03 0.04 0.07 -0.04 0.95 0.99 3kesA1 PHE 576 H 0.05 0.55 -0.05 -0.55 8.34 8.33 3kesA1 PHE 576 HA -0.21 0.01 0.46 -0.75 4.62 4.13 3kesA1 PHE 576 HB2 -0.25 0.01 0.15 -0.04 3.15 3.02 3kesA1 PHE 576 HB3 -0.20 0.10 0.18 -0.04 3.06 3.10 3kesA1 PHE 576 HD2 -0.31 -0.02 -0.04 -0.04 7.28 6.87 3kesA1 PHE 576 HE2 -0.38 0.07 -0.22 -0.04 7.38 6.81 3kesA1 PHE 576 HZ -0.34 0.06 -0.25 -0.04 7.32 6.75 3kesA1 ASP 577 H 0.00 0.70 -0.07 -0.55 8.40 8.48 3kesA1 ASP 577 HA -0.36 0.01 0.37 -0.75 4.63 3.89 3kesA1 ASP 577 HB2 0.15 0.06 0.12 -0.04 2.71 2.99 3kesA1 ASP 577 HB3 -0.02 0.05 0.12 -0.04 2.70 2.81 3kesA1 ARG 578 H -0.13 0.46 -0.33 -0.55 8.46 7.91 3kesA1 ARG 578 HA -0.19 0.02 0.49 -0.75 4.34 3.90 3kesA1 ARG 578 HB2 -0.10 0.12 0.18 -0.04 1.90 2.06 3kesA1 ARG 578 HB3 -0.10 -0.04 -0.03 -0.04 1.80 1.58 3kesA1 ARG 578 HG2 -0.10 -0.03 0.04 -0.04 1.67 1.54 3kesA1 ARG 578 HG3 -0.08 0.08 0.06 -0.04 1.67 1.69 3kesA1 ARG 578 HD2 -0.06 -0.02 -0.00 -0.04 3.22 3.10 3kesA1 ARG 578 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.08 3kesA1 LYS 579 H -0.22 0.45 -0.14 -0.55 8.42 7.95 3kesA1 LYS 579 HA -0.17 -0.00 0.53 -0.75 4.32 3.92 3kesA1 LEU 580 H -0.58 0.58 -0.05 -0.55 8.37 7.77 3kesA1 LEU 580 HA -0.48 0.01 0.31 -0.75 4.35 3.44 3kesA1 LEU 580 HB2 -0.39 0.10 0.15 -0.04 1.64 1.46 3kesA1 LEU 580 HB3 -0.38 -0.03 0.01 -0.04 1.64 1.20 3kesA1 LEU 580 HG -1.48 0.12 -0.08 -0.04 1.64 0.16 3kesA1 LEU 580 HD13 -1.57 -0.02 -0.11 -0.04 0.93 -0.81 3kesA1 LEU 580 HD23 -1.71 -0.01 -0.08 -0.04 0.89 -0.95 3kesA1 ARG 581 H -0.33 0.46 -0.26 -0.55 8.46 7.78 3kesA1 ARG 581 HA -0.30 -0.04 0.18 -0.75 4.34 3.42 3kesA1 ARG 581 HB2 -0.32 0.07 0.13 -0.04 1.90 1.74 3kesA1 ARG 581 HB3 -0.30 -0.06 0.02 -0.04 1.80 1.42 3kesA1 ARG 581 HG2 -1.46 -0.03 -0.02 -0.04 1.67 0.12 3kesA1 ARG 581 HG3 -1.16 0.09 0.01 -0.04 1.67 0.58 3kesA1 ARG 581 HD2 -0.29 -0.02 -0.06 -0.04 3.22 2.81 3kesA1 ARG 581 HD3 -0.30 -0.04 -0.02 -0.04 3.22 2.82 3kesA1 SER 582 H -0.15 0.38 -0.53 -0.55 8.46 7.62 3kesA1 SER 582 HA -0.07 0.04 0.51 -0.75 4.49 4.22 3kesA1 SER 582 HB2 -0.06 -0.12 0.12 -0.04 3.95 3.85 3kesA1 SER 582 HB3 -0.10 0.02 0.10 -0.04 3.93 3.91 3kesA1 ARG 584 HA -0.00 0.00 0.10 -0.75 4.34 3.68 3kesA1 GLU 585 H -0.01 0.14 0.13 -0.55 8.60 8.30 3kesA1 GLU 585 HA -0.04 0.14 0.54 -0.75 4.29 4.17 3kesA1 ASN 587 HA 0.09 -0.04 0.27 -0.75 4.76 4.32 3kesA1 ASN 587 HB2 0.03 -0.05 0.20 -0.04 2.88 3.01 3kesA1 ASN 587 HB3 0.05 -0.03 0.00 -0.04 2.79 2.77 3kesA1 ASN 587 HD21 -0.05 -0.07 -0.11 -0.04 7.03 6.76 3kesA1 ASN 587 HD22 -0.04 0.08 -0.13 -0.04 7.74 7.61 3kesA1 TYR 588 H 0.25 0.15 0.12 -0.55 8.29 8.26 3kesA1 TYR 588 HA 0.28 0.01 0.42 -0.75 4.56 4.52 3kesA1 TYR 588 HB2 0.11 0.16 0.01 -0.04 3.06 3.30 3kesA1 TYR 588 HB3 0.08 -0.02 0.10 -0.04 2.98 3.10 3kesA1 TYR 588 HD2 0.10 0.03 -0.33 -0.04 7.15 6.90 3kesA1 TYR 588 HE2 0.05 -0.02 -0.14 -0.04 6.85 6.70 3kesA1 ILE 589 H -0.14 0.62 0.48 -0.55 8.25 8.65 3kesA1 ILE 589 HA 0.03 0.16 0.86 -0.75 4.18 4.48 3kesA1 ILE 589 HB -0.09 -0.01 -0.18 -0.04 1.89 1.56 3kesA1 ILE 589 HG12 -0.00 -0.03 -0.00 -0.04 1.49 1.41 3kesA1 ILE 589 HG13 0.00 0.19 -0.28 -0.04 1.21 1.09 3kesA1 ILE 589 HG23 -0.04 -0.04 -0.14 -0.04 0.93 0.68 3kesA1 ILE 589 HD13 -0.08 -0.03 -0.18 -0.04 0.88 0.55 3kesA1 SER 590 H -0.30 0.54 0.43 -0.55 8.46 8.58 3kesA1 SER 590 HA -0.27 0.11 0.57 -0.75 4.49 4.15 3kesA1 SER 590 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 3kesA1 SER 590 HB3 -0.03 0.14 -0.17 -0.04 3.93 3.83 3kesA1 TYR 591 H 0.15 0.22 0.13 -0.55 8.29 8.24 3kesA1 TYR 591 HA 0.11 0.38 0.73 -0.75 4.56 5.03 3kesA1 TYR 591 HB2 0.11 0.10 -0.03 -0.04 3.06 3.20 3kesA1 TYR 591 HB3 0.21 -0.05 0.07 -0.04 2.98 3.17 3kesA1 TYR 591 HD2 0.13 -0.00 -0.21 -0.04 7.15 7.03 3kesA1 TYR 591 HE2 0.27 0.06 -0.18 -0.04 6.85 6.96 3kesA1 ASN 592 H -0.29 0.69 0.16 -0.55 8.53 8.55 3kesA1 ASN 592 HA -0.17 0.21 0.98 -0.75 4.76 5.02 3kesA1 ASN 592 HB2 -0.04 0.03 0.01 -0.04 2.88 2.84 3kesA1 ASN 592 HB3 -0.09 -0.05 0.13 -0.04 2.79 2.75 3kesA1 ASN 592 HD21 0.09 -0.02 0.03 -0.04 7.03 7.08 3kesA1 ASN 592 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 3kesA1 PRO 593 HA -0.42 0.14 0.45 -0.51 4.44 4.10 3kesA1 PRO 593 HB2 -1.33 0.00 0.00 -0.04 2.28 0.91 3kesA1 PRO 593 HB3 -0.64 0.06 0.08 -0.04 2.02 1.48 3kesA1 PRO 593 HG2 -0.53 -0.00 0.08 -0.04 2.03 1.54 3kesA1 PRO 593 HG3 -0.25 0.07 0.06 -0.04 2.03 1.87 3kesA1 PRO 593 HD2 -0.10 0.07 0.27 -0.04 3.68 3.88 3kesA1 PRO 593 HD3 -0.23 0.35 0.12 -0.04 3.65 3.85 3kesA1 PHE 594 H -0.19 0.14 -0.29 -0.55 8.34 7.44 3kesA1 PHE 594 HA -0.02 0.12 0.71 -0.75 4.62 4.67 3kesA1 PHE 594 HB2 -0.05 0.01 0.17 -0.04 3.15 3.24 3kesA1 PHE 594 HB3 -0.03 0.03 0.09 -0.04 3.06 3.11 3kesA1 PHE 594 HD2 -0.04 0.02 0.03 -0.04 7.28 7.25 3kesA1 PHE 594 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.31 3kesA1 PHE 594 HZ -0.09 0.02 -0.01 -0.04 7.32 7.20 3kesA1 GLY 595 H 0.15 0.40 0.11 -0.55 8.43 8.54 3kesA1 GLY 595 HA2 0.14 0.02 0.31 -0.51 4.01 3.97 3kesA1 GLY 595 HA3 0.05 0.16 0.78 -0.51 4.01 4.50 3kesA1 GLY 596 H -0.12 0.16 -0.24 -0.55 8.43 7.68 3kesA1 GLY 596 HA2 -0.19 0.11 0.31 -0.51 4.01 3.73 3kesA1 GLY 596 HA3 -0.72 -0.01 0.39 -0.51 4.01 3.16 3kesA1 THR 597 H -0.13 0.31 -0.06 -0.55 8.28 7.85 3kesA1 THR 597 HA 0.11 0.34 0.79 -0.75 4.39 4.89 3kesA1 THR 597 HB -0.01 -0.11 0.11 -0.04 4.32 4.27 3kesA1 THR 597 HG23 0.04 0.00 -0.22 -0.04 1.22 1.00 3kesA1 TRP 598 H 0.38 0.72 0.35 -0.55 7.97 8.87 3kesA1 TRP 598 HA 0.23 0.18 0.94 -0.75 4.62 5.21 3kesA1 TRP 598 HB2 0.26 -0.01 -0.02 -0.04 3.23 3.42 3kesA1 TRP 598 HB3 0.22 0.02 0.21 -0.04 3.23 3.64 3kesA1 TRP 598 HD1 0.01 0.15 0.10 -0.04 7.22 7.44 3kesA1 TRP 598 HE1 -0.01 0.02 -0.11 -0.04 10.20 10.06 3kesA1 TRP 598 HE3 0.10 0.03 -0.02 -0.04 7.59 7.66 3kesA1 TRP 598 HZ2 -0.45 0.08 -0.07 -0.04 7.44 6.96 3kesA1 TRP 598 HZ3 -0.11 0.02 -0.02 -0.04 7.13 6.98 3kesA1 TRP 598 HH2 -0.39 -0.01 -0.05 -0.04 7.19 6.69 3kesA1 THR 599 H 0.19 0.62 0.39 -0.55 8.28 8.93 3kesA1 THR 599 HA -0.26 0.46 1.19 -0.75 4.39 5.02 3kesA1 THR 599 HB -0.07 -0.12 0.13 -0.04 4.32 4.22 3kesA1 THR 599 HG23 -0.15 0.01 -0.10 -0.04 1.22 0.94 3kesA1 PHE 600 H -0.66 0.67 0.43 -0.55 8.34 8.22 3kesA1 PHE 600 HA -0.16 0.15 0.68 -0.75 4.62 4.53 3kesA1 PHE 600 HB2 -0.20 0.28 -0.13 -0.04 3.15 3.06 3kesA1 PHE 600 HB3 -0.37 -0.06 -0.27 -0.04 3.06 2.32 3kesA1 PHE 600 HD2 -1.23 0.06 -0.47 -0.04 7.28 5.59 3kesA1 PHE 600 HE2 -0.72 -0.01 -0.16 -0.04 7.38 6.45 3kesA1 PHE 600 HZ -0.43 -0.04 -0.12 -0.04 7.32 6.69 3kesA1 LYS 601 H 0.06 0.74 0.35 -0.55 8.42 9.01 3kesA1 LYS 601 HA -0.19 0.13 1.10 -0.75 4.32 4.61 3kesA1 LYS 601 HB2 -0.07 -0.11 0.02 -0.04 1.87 1.67 3kesA1 LYS 601 HB3 -0.03 0.05 0.13 -0.04 1.79 1.90 3kesA1 LYS 601 HG2 -0.10 0.02 -0.24 -0.04 1.46 1.11 3kesA1 LYS 601 HG3 -0.12 0.03 -0.02 -0.04 1.46 1.31 3kesA1 LYS 601 HD2 -0.06 -0.06 -0.06 -0.04 1.69 1.47 3kesA1 LYS 601 HD3 -0.04 -0.00 -0.06 -0.04 1.68 1.55 3kesA1 LYS 601 HE2 -0.06 -0.05 -0.06 -0.04 2.99 2.78 3kesA1 LYS 601 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.82 3kesA1 VAL 602 H -0.21 0.60 0.43 -0.55 8.24 8.51 3kesA1 VAL 602 HA -0.16 0.36 0.97 -0.75 4.13 4.54 3kesA1 VAL 602 HB -0.40 0.05 0.26 -0.04 2.12 1.98 3kesA1 VAL 602 HG13 -0.07 0.04 -0.09 -0.04 0.97 0.80 3kesA1 VAL 602 HG23 -0.74 -0.02 -0.02 -0.04 0.95 0.13 3kesA1 ASN 603 H -0.34 0.26 0.20 -0.55 8.53 8.10 3kesA1 ASN 603 HA -0.15 0.09 0.83 -0.75 4.76 4.79 3kesA1 ASN 603 HB2 -0.46 0.02 0.09 -0.04 2.88 2.49 3kesA1 ASN 603 HB3 -0.10 -0.03 0.08 -0.04 2.79 2.69 3kesA1 ASN 603 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.94 3kesA1 ASN 603 HD22 -0.12 0.00 0.03 -0.04 7.74 7.61 3kesA1 HIS 604 H -0.48 0.36 0.00 -0.55 8.41 7.74 3kesA1 HIS 604 HA 0.03 0.15 0.01 -0.75 4.63 4.06 3kesA1 HIS 604 HB2 0.09 -0.11 0.02 -0.04 3.26 3.22 3kesA1 HIS 604 HB3 0.04 0.23 -0.04 -0.04 3.20 3.39 3kesA1 HIS 604 HD2 0.01 0.07 -0.18 -0.04 6.97 6.82 3kesA1 HIS 604 HE1 -0.00 0.08 -0.07 -0.04 7.75 7.72 3kesA1 PHE 605 H 0.42 0.15 -0.00 -0.55 8.34 8.35 3kesA1 PHE 605 HA 0.16 0.24 0.85 -0.75 4.62 5.11 3kesA1 PHE 605 HB2 0.24 -0.03 0.04 -0.04 3.15 3.35 3kesA1 PHE 605 HB3 0.15 0.08 0.19 -0.04 3.06 3.44 3kesA1 PHE 605 HD2 0.13 -0.03 -0.01 -0.04 7.28 7.34 3kesA1 PHE 605 HE2 0.04 0.04 -0.11 -0.04 7.38 7.31 3kesA1 PHE 605 HZ -0.22 -0.05 -0.15 -0.04 7.32 6.86 3kesA1 GLU 606 H 0.44 0.05 -0.22 -0.55 8.60 8.32 3kesA1 GLU 606 HA 0.06 0.18 0.22 -0.75 4.29 4.00 3kesA1 GLU 606 HB2 -0.31 -0.03 0.03 -0.04 2.09 1.75 3kesA1 GLU 606 HB3 -0.07 0.01 0.05 -0.04 1.99 1.94 3kesA1 GLU 606 HG2 -0.27 -0.03 0.04 -0.04 2.34 2.05 3kesA1 GLU 606 HG3 -0.34 -0.01 0.02 -0.04 2.34 1.96