============================================================================= 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 3 1.000 64.648 68.147 63.801 -99.200 -91.000 PHE 9 1.000 65.353 78.297 68.548 -99.200 -91.000 TRP 14 1.040 62.689 87.164 59.951 -99.200 -91.000 TRP6 14 1.020 64.937 86.446 59.917 -99.200 -91.000 TRP 21 1.040 61.666 77.769 51.162 -99.200 -91.000 TRP6 21 1.020 62.076 75.674 50.156 -99.200 -91.000 TYR 22 0.840 65.566 76.526 55.218 -99.200 -91.000 TYR 24 0.840 72.617 84.008 57.816 -99.200 -91.000 HIS 25 0.900 66.770 92.111 60.454 -99.200 -91.000 HIS 26 0.900 72.588 93.371 57.993 -99.200 -91.000 TYR 34 0.840 64.216 90.918 56.682 -99.200 -91.000 PHE 63 1.000 45.606 51.817 26.293 -99.200 -91.000 PHE 70 1.000 32.228 41.260 33.580 -99.200 -91.000 PHE 88 1.000 44.228 46.276 42.348 -99.200 -91.000 TRP 92 1.040 46.371 52.493 43.762 -99.200 -91.000 TRP6 92 1.020 48.708 52.706 44.054 -99.200 -91.000 TYR 94 0.840 44.842 53.551 55.359 -99.200 -91.000 PHE 110 1.000 64.974 69.046 54.393 -99.200 -91.000 HIS 111 0.900 60.866 73.410 54.423 -99.200 -91.000 TYR 119 0.840 69.803 80.021 67.484 -99.200 -91.000 PHE 138 1.000 72.976 83.492 67.884 -99.200 -91.000 PHE 140 1.000 77.449 89.999 65.933 -99.200 -91.000 TYR 141 0.840 78.233 89.696 75.404 -99.200 -91.000 HIS 142 0.900 82.362 91.481 67.943 -99.200 -91.000 TYR 157 0.840 82.469 85.987 65.003 -99.200 -91.000 TYR 159 0.840 88.773 88.333 68.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3httB1 GLY 501 HA2 -0.03 0.09 0.10 -0.51 4.01 3.66 3httB1 GLY 501 HA3 -0.00 -0.11 0.17 -0.51 4.01 3.56 3httB1 LEU 502 H 0.03 0.09 0.10 -0.55 8.37 8.04 3httB1 LEU 502 HA -0.14 0.14 0.50 -0.75 4.35 4.10 3httB1 LEU 502 HB2 -0.05 -0.03 0.14 -0.04 1.64 1.66 3httB1 LEU 502 HB3 -0.39 0.01 0.03 -0.04 1.64 1.24 3httB1 LEU 502 HG -0.36 0.02 0.05 -0.04 1.64 1.31 3httB1 LEU 502 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 3httB1 LEU 502 HD23 -0.12 -0.00 -0.01 -0.04 0.89 0.72 3httB1 PHE 503 H 0.19 0.02 -0.16 -0.55 8.34 7.83 3httB1 PHE 503 HA -0.01 0.30 0.87 -0.75 4.62 5.03 3httB1 PHE 503 HB2 -0.07 -0.07 -0.19 -0.04 3.15 2.79 3httB1 PHE 503 HB3 -0.02 0.02 0.14 -0.04 3.06 3.16 3httB1 PHE 503 HD2 -0.02 -0.02 0.01 -0.04 7.28 7.21 3httB1 PHE 503 HE2 0.00 -0.00 -0.05 -0.04 7.38 7.29 3httB1 PHE 503 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 3httB1 GLY 504 H 0.01 0.33 -0.53 -0.55 8.43 7.69 3httB1 GLY 504 HA2 -0.00 0.14 0.25 -0.51 4.01 3.89 3httB1 GLY 504 HA3 0.10 0.06 0.24 -0.51 4.01 3.90 3httB1 ALA 505 H -0.12 0.16 -0.48 -0.55 8.40 7.41 3httB1 ALA 505 HA -1.27 -0.02 0.44 -0.75 4.34 2.74 3httB1 ALA 505 HB3 -0.37 0.01 0.10 -0.04 1.41 1.10 3httB1 MET 506 H -0.20 0.01 0.02 -0.55 8.47 7.75 3httB1 MET 506 HA -0.23 0.13 0.42 -0.75 4.52 4.08 3httB1 MET 506 HB2 -0.11 -0.06 0.09 -0.04 2.15 2.02 3httB1 MET 506 HB3 -0.11 0.06 -0.16 -0.04 2.03 1.78 3httB1 MET 506 HG2 -0.13 -0.00 -0.01 -0.04 2.63 2.45 3httB1 MET 506 HG3 -0.17 0.05 0.02 -0.04 2.56 2.41 3httB1 MET 506 HE3 -0.09 0.05 -0.29 -0.04 2.10 1.72 3httB1 ALA 507 H -0.16 0.20 0.11 -0.55 8.40 8.01 3httB1 ALA 507 HA -0.09 0.07 0.34 -0.75 4.34 3.91 3httB1 ALA 507 HB3 -0.07 0.01 -0.00 -0.04 1.41 1.31 3httB1 GLY 508 H -0.19 0.17 -0.82 -0.55 8.43 7.04 3httB1 GLY 508 HA2 -0.05 0.11 0.73 -0.51 4.01 4.28 3httB1 GLY 508 HA3 -0.12 0.40 0.20 -0.51 4.01 3.98 3httB1 PHE 509 H -0.19 0.52 0.21 -0.55 8.34 8.33 3httB1 PHE 509 HA -0.09 0.15 0.60 -0.75 4.62 4.52 3httB1 PHE 509 HB2 -0.15 -0.00 0.09 -0.04 3.15 3.04 3httB1 PHE 509 HB3 -0.12 0.00 0.07 -0.04 3.06 2.97 3httB1 PHE 509 HD2 -0.23 -0.01 -0.29 -0.04 7.28 6.71 3httB1 PHE 509 HE2 -0.66 0.01 -0.08 -0.04 7.38 6.60 3httB1 PHE 509 HZ -0.55 -0.01 -0.05 -0.04 7.32 6.66 3httB1 ILE 510 H -0.41 0.39 -0.39 -0.55 8.25 7.29 3httB1 ILE 510 HA -0.12 0.23 0.64 -0.75 4.18 4.18 3httB1 ILE 510 HB -0.46 0.02 0.09 -0.04 1.89 1.50 3httB1 ILE 510 HG12 -0.12 0.09 -0.30 -0.04 1.49 1.13 3httB1 ILE 510 HG13 -1.14 -0.09 -0.32 -0.04 1.21 -0.38 3httB1 ILE 510 HG23 -0.31 0.03 0.05 -0.04 0.93 0.67 3httB1 ILE 510 HD13 -0.28 -0.02 -0.02 -0.04 0.88 0.52 3httB1 GLU 511 H -0.07 0.25 -0.19 -0.55 8.60 8.04 3httB1 GLU 511 HA -0.11 -0.06 0.37 -0.75 4.29 3.74 3httB1 GLU 511 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.03 3httB1 GLU 511 HB3 -0.04 0.18 0.03 -0.04 1.99 2.12 3httB1 GLU 511 HG2 -0.03 0.03 0.04 -0.04 2.34 2.34 3httB1 GLU 511 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.19 3httB1 GLY 512 H -0.12 0.16 -0.30 -0.55 8.43 7.63 3httB1 GLY 512 HA2 -0.07 0.21 1.08 -0.51 4.01 4.72 3httB1 GLY 512 HA3 -0.03 0.01 0.25 -0.51 4.01 3.74 3httB1 GLY 513 H -0.04 0.13 0.18 -0.55 8.43 8.15 3httB1 GLY 513 HA2 -0.23 0.19 0.78 -0.51 4.01 4.24 3httB1 GLY 513 HA3 -0.07 0.04 0.30 -0.51 4.01 3.77 3httB1 TRP 514 H 0.01 0.23 0.11 -0.55 7.97 7.77 3httB1 TRP 514 HA -0.04 0.17 0.91 -0.75 4.62 4.90 3httB1 TRP 514 HB2 -0.03 0.07 0.18 -0.04 3.23 3.42 3httB1 TRP 514 HB3 -0.24 -0.15 0.04 -0.04 3.23 2.83 3httB1 TRP 514 HD1 0.05 0.06 -0.25 -0.04 7.22 7.04 3httB1 TRP 514 HE1 0.02 0.04 -0.09 -0.04 10.20 10.13 3httB1 TRP 514 HE3 0.20 -0.08 -0.12 -0.04 7.59 7.55 3httB1 TRP 514 HZ2 0.09 0.06 -0.04 -0.04 7.44 7.51 3httB1 TRP 514 HZ3 0.18 -0.03 -0.64 -0.04 7.13 6.60 3httB1 TRP 514 HH2 0.19 0.01 -0.01 -0.04 7.19 7.34 3httB1 THR 515 H 0.09 0.30 0.09 -0.55 8.28 8.21 3httB1 THR 515 HA 0.00 0.12 0.36 -0.75 4.39 4.12 3httB1 THR 515 HB 0.02 0.00 0.13 -0.04 4.32 4.43 3httB1 THR 515 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 3httB1 GLY 516 H -0.22 -0.02 -0.37 -0.55 8.43 7.27 3httB1 GLY 516 HA2 -0.21 0.13 0.39 -0.51 4.01 3.80 3httB1 GLY 516 HA3 -0.70 -0.02 0.20 -0.51 4.01 2.99 3httB1 MET 517 H -0.26 0.38 -0.35 -0.55 8.47 7.69 3httB1 MET 517 HA -0.09 0.01 0.66 -0.75 4.52 4.34 3httB1 MET 517 HB2 0.23 -0.02 -0.02 -0.04 2.15 2.30 3httB1 MET 517 HB3 0.19 0.16 0.14 -0.04 2.03 2.48 3httB1 MET 517 HG2 0.12 0.03 -0.29 -0.04 2.63 2.46 3httB1 MET 517 HG3 0.18 -0.11 -0.22 -0.04 2.56 2.38 3httB1 MET 517 HE3 0.22 0.03 -0.21 -0.04 2.10 2.09 3httB1 ILE 518 H -0.02 0.18 0.06 -0.55 8.25 7.92 3httB1 ILE 518 HA -0.02 0.31 0.97 -0.75 4.18 4.69 3httB1 ILE 518 HB -0.02 -0.01 0.16 -0.04 1.89 1.98 3httB1 ILE 518 HG12 -0.01 0.03 0.04 -0.04 1.49 1.51 3httB1 ILE 518 HG13 -0.01 -0.02 -0.16 -0.04 1.21 0.98 3httB1 ILE 518 HG23 -0.04 0.02 -0.23 -0.04 0.93 0.63 3httB1 ILE 518 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 3httB1 ASP 519 H 0.02 0.05 -0.16 -0.55 8.40 7.76 3httB1 ASP 519 HA -0.05 0.29 0.93 -0.75 4.63 5.05 3httB1 ASP 519 HB2 -0.01 0.02 0.19 -0.04 2.71 2.88 3httB1 ASP 519 HB3 0.00 0.06 -0.07 -0.04 2.70 2.65 3httB1 GLY 520 H -0.05 0.35 -0.09 -0.55 8.43 8.10 3httB1 GLY 520 HA2 -0.22 0.08 0.29 -0.51 4.01 3.65 3httB1 GLY 520 HA3 -0.06 0.03 0.34 -0.51 4.01 3.81 3httB1 TRP 521 H -0.17 0.09 0.15 -0.55 7.97 7.49 3httB1 TRP 521 HA -0.25 0.22 0.73 -0.75 4.62 4.56 3httB1 TRP 521 HB2 -0.92 -0.05 0.16 -0.04 3.23 2.37 3httB1 TRP 521 HB3 -1.09 0.04 -0.04 -0.04 3.23 2.10 3httB1 TRP 521 HD1 -0.21 0.07 -0.02 -0.04 7.22 7.02 3httB1 TRP 521 HE1 -0.12 0.02 -0.04 -0.04 10.20 10.02 3httB1 TRP 521 HE3 -0.20 0.00 0.03 -0.04 7.59 7.38 3httB1 TRP 521 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.40 3httB1 TRP 521 HZ3 0.16 0.02 -0.50 -0.04 7.13 6.77 3httB1 TRP 521 HH2 0.11 0.01 -0.03 -0.04 7.19 7.25 3httB1 TYR 522 H -0.15 0.08 0.12 -0.55 8.29 7.79 3httB1 TYR 522 HA -0.02 0.26 0.95 -0.75 4.56 4.99 3httB1 TYR 522 HB2 -0.02 -0.05 0.00 -0.04 3.06 2.95 3httB1 TYR 522 HB3 -0.07 0.08 0.07 -0.04 2.98 3.01 3httB1 TYR 522 HD2 -0.02 0.03 -0.22 -0.04 7.15 6.89 3httB1 TYR 522 HE2 -0.06 0.10 0.00 -0.04 6.85 6.85 3httB1 GLY 523 H 0.07 0.34 0.18 -0.55 8.43 8.48 3httB1 GLY 523 HA2 -0.28 -0.04 0.62 -0.51 4.01 3.80 3httB1 GLY 523 HA3 0.14 0.06 0.46 -0.51 4.01 4.16 3httB1 TYR 524 H 0.34 0.75 0.36 -0.55 8.29 9.18 3httB1 TYR 524 HA 0.58 0.29 1.05 -0.75 4.56 5.72 3httB1 TYR 524 HB2 0.17 -0.03 -0.03 -0.04 3.06 3.12 3httB1 TYR 524 HB3 0.22 -0.01 0.09 -0.04 2.98 3.24 3httB1 TYR 524 HD2 0.18 0.07 -0.05 -0.04 7.15 7.31 3httB1 TYR 524 HE2 0.10 0.00 -0.06 -0.04 6.85 6.85 3httB1 HIS 525 H 0.34 0.29 0.06 -0.55 8.41 8.56 3httB1 HIS 525 HA -0.31 0.30 0.76 -0.75 4.63 4.63 3httB1 HIS 525 HB2 -1.38 -0.00 -0.05 -0.04 3.26 1.79 3httB1 HIS 525 HB3 -0.62 0.00 0.09 -0.04 3.20 2.63 3httB1 HIS 525 HD2 -2.43 -0.10 -0.19 -0.04 6.97 4.21 3httB1 HIS 525 HE1 -0.28 -0.03 -0.09 -0.04 7.75 7.30 3httB1 HIS 526 H -0.22 0.29 0.21 -0.55 8.41 8.15 3httB1 HIS 526 HA -0.03 0.21 0.87 -0.75 4.63 4.93 3httB1 HIS 526 HB2 -0.07 -0.02 0.08 -0.04 3.26 3.22 3httB1 HIS 526 HB3 -0.07 0.00 0.02 -0.04 3.20 3.11 3httB1 HIS 526 HD2 -0.12 -0.04 -0.21 -0.04 6.97 6.55 3httB1 HIS 526 HE1 -0.14 0.05 -0.35 -0.04 7.75 7.27 3httB1 GLN 527 H 0.04 0.22 0.11 -0.55 8.47 8.28 3httB1 GLN 527 HA -0.26 0.16 0.81 -0.75 4.36 4.31 3httB1 GLN 527 HB2 -0.05 0.08 -0.18 -0.04 2.15 1.95 3httB1 GLN 527 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 3httB1 GLN 527 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.33 3httB1 GLN 527 HG3 -0.01 -0.02 -0.12 -0.04 2.39 2.19 3httB1 GLN 527 HE21 -0.05 -0.02 -0.05 -0.04 6.97 6.80 3httB1 GLN 527 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 3httB1 ASN 528 H -0.04 0.59 0.32 -0.55 8.53 8.86 3httB1 ASN 528 HA -0.02 0.24 0.81 -0.75 4.76 5.03 3httB1 ASN 528 HB2 -0.05 -0.16 0.20 -0.04 2.88 2.83 3httB1 ASN 528 HB3 -0.04 0.17 0.03 -0.04 2.79 2.91 3httB1 ASN 528 HD21 -0.03 -0.10 -0.14 -0.04 7.03 6.72 3httB1 ASN 528 HD22 -0.08 0.50 0.10 -0.04 7.74 8.22 3httB1 GLU 529 H -0.03 0.13 0.16 -0.55 8.60 8.31 3httB1 GLU 529 HA -0.01 0.15 0.39 -0.75 4.29 4.06 3httB1 GLU 529 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.06 3httB1 GLU 529 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 3httB1 GLU 529 HG2 -0.01 0.04 0.05 -0.04 2.34 2.39 3httB1 GLU 529 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 3httB1 GLN 530 H -0.01 -0.07 -0.38 -0.55 8.47 7.46 3httB1 GLN 530 HA -0.01 0.22 0.76 -0.75 4.36 4.58 3httB1 GLN 530 HB2 -0.02 -0.11 0.05 -0.04 2.15 2.03 3httB1 GLN 530 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.94 3httB1 GLN 530 HG2 -0.02 -0.08 0.01 -0.04 2.40 2.28 3httB1 GLN 530 HG3 -0.01 0.06 0.01 -0.04 2.39 2.41 3httB1 GLN 530 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 3httB1 GLN 530 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.67 3httB1 GLY 531 H -0.01 0.23 0.00 -0.55 8.43 8.10 3httB1 GLY 531 HA2 -0.04 0.09 0.28 -0.51 4.01 3.84 3httB1 GLY 531 HA3 -0.01 0.09 0.52 -0.51 4.01 4.10 3httB1 SER 532 H -0.12 0.32 0.23 -0.55 8.46 8.34 3httB1 SER 532 HA -0.95 0.09 0.51 -0.75 4.49 3.38 3httB1 SER 532 HB2 -0.56 0.21 0.29 -0.04 3.95 3.85 3httB1 SER 532 HB3 -0.25 -0.00 -0.11 -0.04 3.93 3.53 3httB1 GLY 533 H -1.11 0.43 0.27 -0.55 8.43 7.48 3httB1 GLY 533 HA2 -0.28 0.02 0.35 -0.51 4.01 3.59 3httB1 GLY 533 HA3 -0.11 0.16 0.63 -0.51 4.01 4.18 3httB1 TYR 534 H 0.19 0.17 0.18 -0.55 8.29 8.28 3httB1 TYR 534 HA -0.03 0.31 1.02 -0.75 4.56 5.10 3httB1 TYR 534 HB2 0.03 0.00 -0.01 -0.04 3.06 3.04 3httB1 TYR 534 HB3 0.05 0.02 0.05 -0.04 2.98 3.06 3httB1 TYR 534 HD2 -0.33 0.07 -0.03 -0.04 7.15 6.82 3httB1 TYR 534 HE2 -0.79 0.04 -0.06 -0.04 6.85 6.00 3httB1 ALA 535 H 0.30 0.51 0.14 -0.55 8.40 8.81 3httB1 ALA 535 HA 0.16 0.09 0.59 -0.75 4.34 4.43 3httB1 ALA 535 HB3 0.20 0.03 -0.09 -0.04 1.41 1.51 3httB1 ALA 536 H 0.13 0.16 0.04 -0.55 8.40 8.18 3httB1 ALA 536 HA 0.14 0.07 0.48 -0.75 4.34 4.28 3httB1 ALA 536 HB3 0.05 -0.01 -0.23 -0.04 1.41 1.19 3httB1 ASP 537 H 0.04 0.65 0.56 -0.55 8.40 9.10 3httB1 ASP 537 HA 0.24 0.10 0.61 -0.75 4.63 4.83 3httB1 ASP 537 HB2 -0.18 0.07 0.09 -0.04 2.71 2.65 3httB1 ASP 537 HB3 0.06 0.02 0.14 -0.04 2.70 2.87 3httB1 GLN 538 H 0.11 0.26 0.20 -0.55 8.47 8.50 3httB1 GLN 538 HA 0.04 0.08 0.42 -0.75 4.36 4.14 3httB1 GLN 538 HB2 0.06 0.08 0.19 -0.04 2.15 2.44 3httB1 GLN 538 HB3 0.05 0.02 0.04 -0.04 2.02 2.08 3httB1 GLN 538 HG2 0.02 0.04 0.05 -0.04 2.40 2.47 3httB1 GLN 538 HG3 0.01 -0.04 0.06 -0.04 2.39 2.38 3httB1 GLN 538 HE21 -0.05 0.17 0.09 -0.04 6.97 7.14 3httB1 GLN 538 HE22 -0.03 -0.10 0.09 -0.04 7.69 7.61 3httB1 LYS 539 H 0.09 0.16 -0.02 -0.55 8.42 8.09 3httB1 LYS 539 HA 0.06 0.09 0.47 -0.75 4.32 4.19 3httB1 LYS 539 HB2 0.08 0.01 0.14 -0.04 1.87 2.06 3httB1 LYS 539 HB3 0.07 0.07 -0.04 -0.04 1.79 1.85 3httB1 LYS 539 HG2 0.05 -0.01 0.05 -0.04 1.46 1.51 3httB1 LYS 539 HG3 0.05 0.09 0.03 -0.04 1.46 1.58 3httB1 LYS 539 HD2 0.05 0.02 0.02 -0.04 1.69 1.75 3httB1 LYS 539 HD3 0.05 -0.07 0.10 -0.04 1.68 1.72 3httB1 LYS 539 HE2 0.04 0.00 0.01 -0.04 2.99 2.99 3httB1 LYS 539 HE3 0.04 0.05 0.01 -0.04 2.99 3.04 3httB1 SER 540 H 0.12 0.14 -0.13 -0.55 8.46 8.04 3httB1 SER 540 HA 0.12 0.10 0.44 -0.75 4.49 4.40 3httB1 SER 540 HB2 0.08 0.05 0.09 -0.04 3.95 4.13 3httB1 SER 540 HB3 0.08 0.03 0.09 -0.04 3.93 4.10 3httB1 THR 541 H 0.13 0.28 -0.41 -0.55 8.28 7.74 3httB1 THR 541 HA 0.13 0.05 0.60 -0.75 4.39 4.41 3httB1 THR 541 HB -0.01 0.14 0.22 -0.04 4.32 4.63 3httB1 THR 541 HG23 -0.25 -0.01 0.03 -0.04 1.22 0.94 3httB1 GLN 542 H 0.04 0.69 0.13 -0.55 8.47 8.78 3httB1 GLN 542 HA -0.02 0.02 0.45 -0.75 4.36 4.05 3httB1 GLN 542 HB2 0.04 0.17 0.26 -0.04 2.15 2.58 3httB1 GLN 542 HB3 0.04 -0.00 0.01 -0.04 2.02 2.02 3httB1 GLN 542 HG2 -0.01 0.03 0.09 -0.04 2.40 2.47 3httB1 GLN 542 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 3httB1 GLN 542 HE21 -0.09 0.01 0.01 -0.04 6.97 6.85 3httB1 GLN 542 HE22 -0.07 0.02 0.02 -0.04 7.69 7.62 3httB1 ASN 543 H 0.10 0.57 -0.05 -0.55 8.53 8.60 3httB1 ASN 543 HA 0.11 0.00 0.40 -0.75 4.76 4.52 3httB1 ASN 543 HB2 0.14 0.09 0.13 -0.04 2.88 3.20 3httB1 ASN 543 HB3 0.15 -0.01 -0.02 -0.04 2.79 2.87 3httB1 ASN 543 HD21 0.06 -0.00 0.01 -0.04 7.03 7.06 3httB1 ASN 543 HD22 0.09 0.00 0.01 -0.04 7.74 7.79 3httB1 ALA 544 H 0.27 0.32 -0.49 -0.55 8.40 7.96 3httB1 ALA 544 HA 0.55 0.01 0.47 -0.75 4.34 4.61 3httB1 ALA 544 HB3 0.58 0.04 0.17 -0.04 1.41 2.15 3httB1 ILE 545 H 0.21 0.55 -0.06 -0.55 8.25 8.40 3httB1 ILE 545 HA 0.35 -0.00 0.48 -0.75 4.18 4.26 3httB1 ILE 545 HB -0.04 0.11 0.26 -0.04 1.89 2.19 3httB1 ILE 545 HG12 -0.71 -0.03 0.03 -0.04 1.49 0.74 3httB1 ILE 545 HG13 -0.56 0.09 0.04 -0.04 1.21 0.74 3httB1 ILE 545 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 3httB1 ILE 545 HD13 -0.43 -0.02 -0.04 -0.04 0.88 0.36 3httB1 ASP 546 H 0.11 0.78 0.07 -0.55 8.40 8.81 3httB1 ASP 546 HA 0.05 -0.01 0.38 -0.75 4.63 4.30 3httB1 ASP 546 HB2 0.09 0.09 0.17 -0.04 2.71 3.02 3httB1 ASP 546 HB3 0.05 -0.03 0.01 -0.04 2.70 2.70 3httB1 GLY 547 H 0.15 0.58 -0.18 -0.55 8.43 8.44 3httB1 GLY 547 HA2 0.01 -0.00 0.39 -0.51 4.01 3.89 3httB1 GLY 547 HA3 0.02 0.09 0.32 -0.51 4.01 3.92 3httB1 ILE 548 H 0.20 0.63 0.01 -0.55 8.25 8.54 3httB1 ILE 548 HA 0.00 -0.01 0.46 -0.75 4.18 3.88 3httB1 ILE 548 HB 0.34 0.07 0.19 -0.04 1.89 2.45 3httB1 ILE 548 HG12 0.34 0.30 0.19 -0.04 1.49 2.28 3httB1 ILE 548 HG13 0.20 -0.05 0.05 -0.04 1.21 1.37 3httB1 ILE 548 HG23 0.16 -0.02 -0.08 -0.04 0.93 0.95 3httB1 ILE 548 HD13 -0.05 -0.02 0.04 -0.04 0.88 0.81 3httB1 THR 549 H 0.12 0.86 -0.09 -0.55 8.28 8.62 3httB1 THR 549 HA 0.06 -0.03 0.40 -0.75 4.39 4.06 3httB1 THR 549 HB 0.05 0.16 0.18 -0.04 4.32 4.66 3httB1 THR 549 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 3httB1 ASN 550 H 0.03 0.69 -0.10 -0.55 8.53 8.61 3httB1 ASN 550 HA 0.01 -0.04 0.48 -0.75 4.76 4.45 3httB1 ASN 550 HB2 0.01 0.04 0.14 -0.04 2.88 3.04 3httB1 ASN 550 HB3 -0.01 0.14 0.20 -0.04 2.79 3.08 3httB1 ASN 550 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 3httB1 ASN 550 HD22 0.01 0.00 0.04 -0.04 7.74 7.74 3httB1 LYS 551 H -0.01 0.65 -0.05 -0.55 8.42 8.45 3httB1 LYS 551 HA -0.03 -0.02 0.43 -0.75 4.32 3.94 3httB1 LYS 551 HB2 -0.09 -0.01 0.11 -0.04 1.87 1.84 3httB1 LYS 551 HB3 -0.03 0.10 0.22 -0.04 1.79 2.04 3httB1 LYS 551 HG2 -0.02 -0.02 -0.21 -0.04 1.46 1.16 3httB1 LYS 551 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 3httB1 LYS 551 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 3httB1 LYS 551 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.56 3httB1 LYS 551 HE2 -0.13 -0.01 -0.00 -0.04 2.99 2.81 3httB1 LYS 551 HE3 -0.15 -0.02 -0.01 -0.04 2.99 2.76 3httB1 VAL 552 H 0.02 0.68 -0.08 -0.55 8.24 8.30 3httB1 VAL 552 HA 0.01 0.01 0.41 -0.75 4.13 3.80 3httB1 VAL 552 HB 0.03 0.10 0.13 -0.04 2.12 2.34 3httB1 VAL 552 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 3httB1 VAL 552 HG23 0.04 0.07 0.03 -0.04 0.95 1.06 3httB1 ASN 553 H 0.01 0.56 -0.10 -0.55 8.53 8.45 3httB1 ASN 553 HA 0.00 -0.01 0.46 -0.75 4.76 4.46 3httB1 ASN 553 HB2 0.01 0.12 0.22 -0.04 2.88 3.19 3httB1 ASN 553 HB3 0.00 -0.07 0.04 -0.04 2.79 2.73 3httB1 ASN 553 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 3httB1 ASN 553 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 3httB1 SER 554 H -0.00 0.64 -0.06 -0.55 8.46 8.50 3httB1 SER 554 HA 0.00 -0.04 0.33 -0.75 4.49 4.03 3httB1 SER 554 HB2 -0.01 0.16 0.20 -0.04 3.95 4.27 3httB1 SER 554 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.85 3httB1 ILE 555 H 0.00 0.50 -0.14 -0.55 8.25 8.07 3httB1 ILE 555 HA 0.02 -0.02 0.31 -0.75 4.18 3.73 3httB1 ILE 555 HB 0.01 0.12 0.08 -0.04 1.89 2.05 3httB1 ILE 555 HG12 0.01 -0.07 0.04 -0.04 1.49 1.43 3httB1 ILE 555 HG13 -0.00 0.21 0.13 -0.04 1.21 1.52 3httB1 ILE 555 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.84 3httB1 ILE 555 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 3httB1 ILE 556 H -0.00 0.39 -0.50 -0.55 8.25 7.59 3httB1 ILE 556 HA -0.02 0.08 0.80 -0.75 4.18 4.29 3httB1 ILE 556 HB -0.00 0.04 0.27 -0.04 1.89 2.15 3httB1 ILE 556 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 3httB1 ILE 556 HG13 -0.00 0.08 -0.04 -0.04 1.21 1.21 3httB1 ILE 556 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3httB1 ILE 556 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.77 3httB1 GLU 557 H -0.00 0.80 0.28 -0.55 8.60 9.12 3httB1 GLU 557 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 3httB1 GLU 557 HB2 0.00 0.01 -0.06 -0.04 2.09 2.00 3httB1 GLU 557 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.93 3httB1 GLU 557 HG2 -0.00 0.27 -0.00 -0.04 2.34 2.57 3httB1 GLU 557 HG3 0.00 -0.07 -0.07 -0.04 2.34 2.16 3httB1 LYS 558 H 0.00 0.64 -0.33 -0.55 8.42 8.18 3httB1 LYS 558 HA 0.01 0.02 0.44 -0.75 4.32 4.04 3httB1 LYS 558 HB2 0.02 0.14 -0.01 -0.04 1.87 1.99 3httB1 LYS 558 HB3 0.03 -0.11 0.11 -0.04 1.79 1.78 3httB1 LYS 558 HG2 0.01 0.09 0.07 -0.04 1.46 1.59 3httB1 LYS 558 HG3 0.02 -0.09 -0.02 -0.04 1.46 1.33 3httB1 LYS 558 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3httB1 LYS 558 HD3 0.01 0.01 -0.20 -0.04 1.68 1.46 3httB1 LYS 558 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 3httB1 LYS 558 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3httB1 MET 559 H -0.02 0.61 -0.48 -0.55 8.47 8.03 3httB1 MET 559 HA -0.03 0.02 0.75 -0.75 4.52 4.50 3httB1 MET 559 HB2 -0.08 0.03 0.10 -0.04 2.15 2.16 3httB1 MET 559 HB3 -0.08 0.11 0.21 -0.04 2.03 2.23 3httB1 MET 559 HG2 -0.19 -0.07 -0.01 -0.04 2.63 2.31 3httB1 MET 559 HG3 -0.18 0.03 -0.31 -0.04 2.56 2.05 3httB1 MET 559 HE3 -0.25 0.03 0.06 -0.04 2.10 1.90 3httB1 ASN 560 H -0.01 0.16 0.17 -0.55 8.53 8.30 3httB1 ASN 560 HA -0.03 0.12 0.61 -0.75 4.76 4.70 3httB1 ASN 560 HB2 0.01 0.05 0.05 -0.04 2.88 2.94 3httB1 ASN 560 HB3 0.01 -0.04 0.09 -0.04 2.79 2.82 3httB1 ASN 560 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 3httB1 ASN 560 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 3httB1 THR 561 H -0.03 0.26 0.17 -0.55 8.28 8.12 3httB1 THR 561 HA -0.08 0.07 0.61 -0.75 4.39 4.24 3httB1 THR 561 HB -0.10 0.02 -0.03 -0.04 4.32 4.18 3httB1 THR 561 HG23 -0.17 0.01 -0.26 -0.04 1.22 0.76 3httB1 GLN 562 H -0.04 0.16 0.11 -0.55 8.47 8.16 3httB1 GLN 562 HA 0.03 0.18 0.94 -0.75 4.36 4.76 3httB1 GLN 562 HB2 0.05 0.07 0.08 -0.04 2.15 2.31 3httB1 GLN 562 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 3httB1 GLN 562 HG2 -0.02 -0.00 -0.02 -0.04 2.40 2.32 3httB1 GLN 562 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 3httB1 GLN 562 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 3httB1 GLN 562 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 3httB1 PHE 563 H 0.17 0.09 0.15 -0.55 8.34 8.20 3httB1 PHE 563 HA -0.02 0.05 0.43 -0.75 4.62 4.33 3httB1 PHE 563 HB2 -0.01 0.01 0.14 -0.04 3.15 3.24 3httB1 PHE 563 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.10 3httB1 PHE 563 HD2 -0.01 -0.01 -0.13 -0.04 7.28 7.09 3httB1 PHE 563 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 3httB1 PHE 563 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 3httB1 THR 564 H -0.72 0.24 0.24 -0.55 8.28 7.48 3httB1 THR 564 HA -0.08 0.10 0.60 -0.75 4.39 4.25 3httB1 THR 564 HB -0.15 -0.02 -0.06 -0.04 4.32 4.06 3httB1 THR 564 HG23 -0.05 -0.03 -0.19 -0.04 1.22 0.92 3httB1 ALA 565 H -0.06 0.30 0.08 -0.55 8.40 8.18 3httB1 ALA 565 HA -0.12 0.09 0.83 -0.75 4.34 4.39 3httB1 ALA 565 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 3httB1 VAL 566 H -0.05 0.13 0.07 -0.55 8.24 7.84 3httB1 VAL 566 HA 0.01 0.12 0.47 -0.75 4.13 3.98 3httB1 VAL 566 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 3httB1 VAL 566 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.89 3httB1 VAL 566 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.90 3httB1 GLY 567 H -0.01 -0.02 -0.04 -0.55 8.43 7.81 3httB1 GLY 567 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 3httB1 GLY 567 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.74 3httB1 LYS 568 H -0.01 -0.07 0.15 -0.55 8.42 7.95 3httB1 LYS 568 HA -0.12 0.30 1.04 -0.75 4.32 4.78 3httB1 LYS 568 HB2 0.12 -0.08 0.02 -0.04 1.87 1.89 3httB1 LYS 568 HB3 -0.52 -0.01 -0.13 -0.04 1.79 1.09 3httB1 LYS 568 HG2 0.04 0.29 -0.33 -0.04 1.46 1.41 3httB1 LYS 568 HG3 0.18 -0.07 -0.04 -0.04 1.46 1.49 3httB1 LYS 568 HD2 -0.03 -0.08 0.01 -0.04 1.69 1.55 3httB1 LYS 568 HD3 -0.18 -0.01 0.15 -0.04 1.68 1.60 3httB1 LYS 568 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 3httB1 LYS 568 HE3 0.00 -0.08 0.04 -0.04 2.99 2.91 3httB1 GLU 569 H -0.07 -0.02 0.12 -0.55 8.60 8.08 3httB1 GLU 569 HA -0.06 -0.05 0.42 -0.75 4.29 3.85 3httB1 GLU 569 HB2 -0.16 0.39 0.09 -0.04 2.09 2.37 3httB1 GLU 569 HB3 -0.10 -0.03 0.04 -0.04 1.99 1.86 3httB1 GLU 569 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.25 3httB1 GLU 569 HG3 -0.05 -0.11 -0.16 -0.04 2.34 1.98 3httB1 PHE 570 H 0.11 0.19 0.15 -0.55 8.34 8.24 3httB1 PHE 570 HA 0.01 0.19 0.84 -0.75 4.62 4.91 3httB1 PHE 570 HB2 0.01 -0.05 0.05 -0.04 3.15 3.12 3httB1 PHE 570 HB3 0.01 0.02 0.03 -0.04 3.06 3.07 3httB1 PHE 570 HD2 0.01 -0.05 -0.03 -0.04 7.28 7.17 3httB1 PHE 570 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 3httB1 PHE 570 HZ 0.02 0.05 -0.08 -0.04 7.32 7.26 3httB1 ASN 571 H 0.13 0.14 0.10 -0.55 8.53 8.36 3httB1 ASN 571 HA 0.06 0.20 0.55 -0.75 4.76 4.81 3httB1 ASN 571 HB2 0.04 -0.02 0.15 -0.04 2.88 3.00 3httB1 ASN 571 HB3 0.04 0.10 0.08 -0.04 2.79 2.97 3httB1 ASN 571 HD21 0.04 0.06 -0.02 -0.04 7.03 7.07 3httB1 ASN 571 HD22 0.04 0.07 0.02 -0.04 7.74 7.83 3httB1 ASN 572 H 0.04 0.20 0.14 -0.55 8.53 8.36 3httB1 ASN 572 HA 0.03 0.09 0.32 -0.75 4.76 4.45 3httB1 ASN 572 HB2 0.02 0.04 0.17 -0.04 2.88 3.07 3httB1 ASN 572 HB3 0.02 0.04 0.16 -0.04 2.79 2.96 3httB1 ASN 572 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 3httB1 ASN 572 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 3httB1 LEU 573 H 0.04 0.07 -0.76 -0.55 8.37 7.17 3httB1 LEU 573 HA 0.01 0.23 0.96 -0.75 4.35 4.80 3httB1 LEU 573 HB2 0.02 -0.02 0.01 -0.04 1.64 1.61 3httB1 LEU 573 HB3 0.01 0.03 0.20 -0.04 1.64 1.84 3httB1 LEU 573 HG 0.01 -0.05 -0.20 -0.04 1.64 1.36 3httB1 LEU 573 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 3httB1 LEU 573 HD23 0.01 0.07 0.06 -0.04 0.89 0.99 3httB1 GLU 574 H 0.03 0.50 -0.12 -0.55 8.60 8.47 3httB1 GLU 574 HA -0.02 0.16 0.77 -0.75 4.29 4.44 3httB1 GLU 574 HB2 0.16 0.07 0.07 -0.04 2.09 2.35 3httB1 GLU 574 HB3 0.04 -0.05 0.18 -0.04 1.99 2.12 3httB1 GLU 574 HG2 0.06 0.15 -0.07 -0.04 2.34 2.44 3httB1 GLU 574 HG3 0.08 -0.13 -0.36 -0.04 2.34 1.88 3httB1 ARG 575 H -0.02 0.23 -0.13 -0.55 8.46 7.99 3httB1 ARG 575 HA -0.05 0.11 0.43 -0.75 4.34 4.07 3httB1 ARG 575 HB2 -0.01 0.09 0.07 -0.04 1.90 2.01 3httB1 ARG 575 HB3 -0.03 -0.00 0.06 -0.04 1.80 1.79 3httB1 ARG 575 HG2 -0.02 0.06 -0.01 -0.04 1.67 1.67 3httB1 ARG 575 HG3 -0.03 -0.00 -0.15 -0.04 1.67 1.44 3httB1 ARG 575 HD2 -0.01 0.05 -0.00 -0.04 3.22 3.21 3httB1 ARG 575 HD3 -0.03 -0.09 0.07 -0.04 3.22 3.13 3httB1 ARG 576 H -0.06 0.14 -0.12 -0.55 8.46 7.86 3httB1 ARG 576 HA -0.07 0.11 0.35 -0.75 4.34 3.98 3httB1 ARG 576 HB2 -0.05 -0.01 0.10 -0.04 1.90 1.88 3httB1 ARG 576 HB3 -0.07 0.07 -0.05 -0.04 1.80 1.70 3httB1 ARG 576 HG2 -0.04 0.05 0.01 -0.04 1.67 1.65 3httB1 ARG 576 HG3 -0.04 0.01 0.04 -0.04 1.67 1.63 3httB1 ARG 576 HD2 -0.02 0.05 0.01 -0.04 3.22 3.22 3httB1 ARG 576 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 3httB1 ILE 577 H -0.18 0.13 -0.19 -0.55 8.25 7.45 3httB1 ILE 577 HA -0.19 0.11 0.56 -0.75 4.18 3.91 3httB1 ILE 577 HB -0.31 0.04 0.05 -0.04 1.89 1.64 3httB1 ILE 577 HG12 -0.22 -0.12 0.07 -0.04 1.49 1.19 3httB1 ILE 577 HG13 -0.97 0.09 -0.08 -0.04 1.21 0.21 3httB1 ILE 577 HG23 -0.07 0.01 0.01 -0.04 0.93 0.84 3httB1 ILE 577 HD13 0.12 0.02 0.01 -0.04 0.88 0.98 3httB1 GLU 578 H -0.42 0.42 -0.24 -0.55 8.60 7.81 3httB1 GLU 578 HA -0.74 0.03 0.44 -0.75 4.29 3.27 3httB1 GLU 578 HB2 -0.18 0.10 0.11 -0.04 2.09 2.08 3httB1 GLU 578 HB3 -0.12 0.07 0.16 -0.04 1.99 2.06 3httB1 GLU 578 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.21 3httB1 GLU 578 HG3 0.24 -0.07 0.05 -0.04 2.34 2.52 3httB1 ASN 579 H -0.15 0.64 -0.16 -0.55 8.53 8.31 3httB1 ASN 579 HA -0.05 0.03 0.51 -0.75 4.76 4.50 3httB1 ASN 579 HB2 -0.07 0.17 0.17 -0.04 2.88 3.10 3httB1 ASN 579 HB3 -0.05 -0.04 0.02 -0.04 2.79 2.68 3httB1 ASN 579 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 3httB1 ASN 579 HD22 -0.04 -0.02 -0.08 -0.04 7.74 7.55 3httB1 LEU 580 H -0.14 0.33 -0.16 -0.55 8.37 7.86 3httB1 LEU 580 HA -0.06 0.03 0.42 -0.75 4.35 4.00 3httB1 LEU 580 HB2 -0.09 0.07 0.18 -0.04 1.64 1.76 3httB1 LEU 580 HB3 -0.10 0.11 0.16 -0.04 1.64 1.76 3httB1 LEU 580 HG -0.04 -0.00 0.03 -0.04 1.64 1.58 3httB1 LEU 580 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 3httB1 LEU 580 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.79 3httB1 ASN 581 H -0.12 0.69 -0.16 -0.55 8.53 8.38 3httB1 ASN 581 HA 0.05 0.03 0.43 -0.75 4.76 4.51 3httB1 ASN 581 HB2 0.10 0.03 0.13 -0.04 2.88 3.10 3httB1 ASN 581 HB3 0.06 0.14 0.17 -0.04 2.79 3.11 3httB1 ASN 581 HD21 0.15 0.04 -0.04 -0.04 7.03 7.14 3httB1 ASN 581 HD22 0.20 0.01 -0.07 -0.04 7.74 7.83 3httB1 LYS 582 H -0.02 0.31 -0.42 -0.55 8.42 7.73 3httB1 LYS 582 HA 0.03 -0.01 0.48 -0.75 4.32 4.06 3httB1 LYS 582 HB2 0.00 0.09 0.18 -0.04 1.87 2.11 3httB1 LYS 582 HB3 -0.02 0.18 0.24 -0.04 1.79 2.15 3httB1 LYS 582 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.38 3httB1 LYS 582 HG3 0.01 -0.08 0.04 -0.04 1.46 1.39 3httB1 LYS 582 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 3httB1 LYS 582 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 3httB1 LYS 582 HE2 0.03 -0.03 0.02 -0.04 2.99 2.98 3httB1 LYS 582 HE3 0.04 0.06 0.02 -0.04 2.99 3.07 3httB1 LYS 583 H -0.03 0.69 -0.04 -0.55 8.42 8.49 3httB1 LYS 583 HA -0.04 -0.02 0.39 -0.75 4.32 3.89 3httB1 LYS 583 HB2 -0.05 0.00 0.14 -0.04 1.87 1.93 3httB1 LYS 583 HB3 -0.05 0.18 0.19 -0.04 1.79 2.07 3httB1 LYS 583 HG2 -0.09 -0.02 -0.13 -0.04 1.46 1.17 3httB1 LYS 583 HG3 -0.06 -0.03 0.05 -0.04 1.46 1.37 3httB1 LYS 583 HD2 -0.06 0.03 -0.01 -0.04 1.69 1.61 3httB1 LYS 583 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.53 3httB1 LYS 583 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 3httB1 LYS 583 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 3httB1 VAL 584 H -0.02 0.42 -0.35 -0.55 8.24 7.74 3httB1 VAL 584 HA -0.20 0.02 0.48 -0.75 4.13 3.67 3httB1 VAL 584 HB 0.06 0.15 0.19 -0.04 2.12 2.48 3httB1 VAL 584 HG13 0.20 -0.01 -0.10 -0.04 0.97 1.01 3httB1 VAL 584 HG23 -0.01 0.04 0.04 -0.04 0.95 0.97 3httB1 ASP 585 H 0.05 0.58 0.01 -0.55 8.40 8.50 3httB1 ASP 585 HA 0.18 0.01 0.46 -0.75 4.63 4.52 3httB1 ASP 585 HB2 0.06 0.07 0.23 -0.04 2.71 3.03 3httB1 ASP 585 HB3 0.08 -0.05 0.01 -0.04 2.70 2.70 3httB1 ASP 586 H 0.02 0.80 0.05 -0.55 8.40 8.72 3httB1 ASP 586 HA 0.04 -0.00 0.37 -0.75 4.63 4.28 3httB1 ASP 586 HB2 -0.02 0.07 0.11 -0.04 2.71 2.83 3httB1 ASP 586 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 3httB1 GLY 587 H -0.06 0.49 -0.35 -0.55 8.43 7.96 3httB1 GLY 587 HA2 -0.11 -0.05 0.34 -0.51 4.01 3.68 3httB1 GLY 587 HA3 -0.23 0.16 0.38 -0.51 4.01 3.82 3httB1 PHE 588 H -0.04 0.72 0.05 -0.55 8.34 8.51 3httB1 PHE 588 HA -0.04 0.03 0.59 -0.75 4.62 4.45 3httB1 PHE 588 HB2 0.14 0.11 0.20 -0.04 3.15 3.56 3httB1 PHE 588 HB3 0.33 -0.05 0.06 -0.04 3.06 3.36 3httB1 PHE 588 HD2 0.02 -0.01 0.04 -0.04 7.28 7.29 3httB1 PHE 588 HE2 0.03 -0.01 0.01 -0.04 7.38 7.36 3httB1 PHE 588 HZ 0.04 -0.01 0.01 -0.04 7.32 7.31 3httB1 LEU 589 H 0.21 0.59 -0.12 -0.55 8.37 8.50 3httB1 LEU 589 HA 0.32 -0.03 0.48 -0.75 4.35 4.36 3httB1 LEU 589 HB2 0.11 0.13 0.13 -0.04 1.64 1.98 3httB1 LEU 589 HB3 0.13 -0.08 0.16 -0.04 1.64 1.81 3httB1 LEU 589 HG 0.21 0.24 0.20 -0.04 1.64 2.25 3httB1 LEU 589 HD13 0.09 -0.04 -0.03 -0.04 0.93 0.91 3httB1 LEU 589 HD23 0.21 -0.03 -0.03 -0.04 0.89 0.99 3httB1 ASP 590 H 0.06 0.33 -0.64 -0.55 8.40 7.60 3httB1 ASP 590 HA 0.05 0.07 0.72 -0.75 4.63 4.73 3httB1 ASP 590 HB2 -0.02 0.22 0.12 -0.04 2.71 2.99 3httB1 ASP 590 HB3 -0.04 -0.05 -0.02 -0.04 2.70 2.55 3httB1 VAL 591 H 0.01 0.30 -0.09 -0.55 8.24 7.91 3httB1 VAL 591 HA -0.07 0.07 0.64 -0.75 4.13 4.02 3httB1 VAL 591 HB -0.23 0.19 0.38 -0.04 2.12 2.42 3httB1 VAL 591 HG13 -0.55 -0.02 -0.06 -0.04 0.97 0.30 3httB1 VAL 591 HG23 -0.12 0.05 0.10 -0.04 0.95 0.93 3httB1 TRP 592 H 0.07 0.69 0.22 -0.55 7.97 8.40 3httB1 TRP 592 HA 0.06 0.05 0.48 -0.75 4.62 4.46 3httB1 TRP 592 HB2 0.06 0.04 0.10 -0.04 3.23 3.38 3httB1 TRP 592 HB3 0.03 -0.00 0.07 -0.04 3.23 3.29 3httB1 TRP 592 HD1 0.09 -0.01 -0.13 -0.04 7.22 7.13 3httB1 TRP 592 HE1 -0.10 -0.01 0.03 -0.04 10.20 10.07 3httB1 TRP 592 HE3 0.02 -0.08 0.07 -0.04 7.59 7.56 3httB1 TRP 592 HZ2 -0.06 0.01 0.03 -0.04 7.44 7.38 3httB1 TRP 592 HZ3 0.01 0.02 0.01 -0.04 7.13 7.13 3httB1 TRP 592 HH2 -0.01 0.03 0.03 -0.04 7.19 7.20 3httB1 THR 593 H 0.20 0.19 -0.60 -0.55 8.28 7.52 3httB1 THR 593 HA 0.15 0.06 0.51 -0.75 4.39 4.35 3httB1 THR 593 HB 0.12 0.09 0.12 -0.04 4.32 4.61 3httB1 THR 593 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.15 3httB1 TYR 594 H 0.19 0.33 -0.28 -0.55 8.29 7.98 3httB1 TYR 594 HA 0.02 0.05 0.52 -0.75 4.56 4.40 3httB1 TYR 594 HB2 -0.01 0.11 0.17 -0.04 3.06 3.30 3httB1 TYR 594 HB3 -0.03 0.09 0.16 -0.04 2.98 3.16 3httB1 TYR 594 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.09 3httB1 TYR 594 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.79 3httB1 ASN 595 H 0.12 0.45 -0.16 -0.55 8.53 8.39 3httB1 ASN 595 HA -0.04 0.05 0.54 -0.75 4.76 4.55 3httB1 ASN 595 HB2 0.10 0.04 0.18 -0.04 2.88 3.16 3httB1 ASN 595 HB3 0.09 -0.01 -0.02 -0.04 2.79 2.81 3httB1 ASN 595 HD21 -0.15 -0.02 -0.00 -0.04 7.03 6.82 3httB1 ASN 595 HD22 -0.14 0.01 -0.01 -0.04 7.74 7.56 3httB1 ALA 596 H 0.16 0.61 -0.02 -0.55 8.40 8.61 3httB1 ALA 596 HA 0.09 0.03 0.42 -0.75 4.34 4.12 3httB1 ALA 596 HB3 0.10 0.01 0.15 -0.04 1.41 1.63 3httB1 GLU 597 H 0.04 0.39 -0.22 -0.55 8.60 8.27 3httB1 GLU 597 HA -0.00 -0.01 0.34 -0.75 4.29 3.85 3httB1 GLU 597 HB2 0.02 0.50 0.27 -0.04 2.09 2.83 3httB1 GLU 597 HB3 -0.08 0.02 0.10 -0.04 1.99 1.98 3httB1 GLU 597 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 3httB1 GLU 597 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.23 3httB1 LEU 598 H -0.16 0.50 -0.23 -0.55 8.37 7.92 3httB1 LEU 598 HA -0.12 -0.00 0.58 -0.75 4.35 4.05 3httB1 LEU 598 HB2 -0.26 0.12 0.19 -0.04 1.64 1.65 3httB1 LEU 598 HB3 -0.18 -0.09 0.04 -0.04 1.64 1.38 3httB1 LEU 598 HG -0.72 0.18 0.14 -0.04 1.64 1.20 3httB1 LEU 598 HD13 -0.57 -0.02 0.02 -0.04 0.93 0.32 3httB1 LEU 598 HD23 -0.19 -0.03 0.00 -0.04 0.89 0.64 3httB1 LEU 599 H -0.04 0.93 0.04 -0.55 8.37 8.75 3httB1 LEU 599 HA -0.02 -0.05 0.42 -0.75 4.35 3.94 3httB1 LEU 599 HB2 0.02 -0.00 0.12 -0.04 1.64 1.74 3httB1 LEU 599 HB3 0.02 0.10 0.20 -0.04 1.64 1.92 3httB1 LEU 599 HG 0.01 -0.02 -0.22 -0.04 1.64 1.37 3httB1 LEU 599 HD13 0.01 -0.03 0.07 -0.04 0.93 0.94 3httB1 LEU 599 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 3httB1 VAL 600 H -0.01 0.65 -0.20 -0.55 8.24 8.13 3httB1 VAL 600 HA -0.00 0.01 0.45 -0.75 4.13 3.83 3httB1 VAL 600 HB -0.01 0.15 0.14 -0.04 2.12 2.37 3httB1 VAL 600 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 3httB1 VAL 600 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 3httB1 LEU 601 H -0.03 0.49 0.01 -0.55 8.37 8.30 3httB1 LEU 601 HA -0.02 -0.02 0.39 -0.75 4.35 3.95 3httB1 LEU 601 HB2 -0.05 0.07 0.28 -0.04 1.64 1.90 3httB1 LEU 601 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 3httB1 LEU 601 HG -0.03 0.24 0.15 -0.04 1.64 1.95 3httB1 LEU 601 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 3httB1 LEU 601 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.85 3httB1 LEU 602 H -0.03 0.76 -0.03 -0.55 8.37 8.52 3httB1 LEU 602 HA -0.02 -0.01 0.47 -0.75 4.35 4.04 3httB1 LEU 602 HB2 -0.03 0.09 0.12 -0.04 1.64 1.79 3httB1 LEU 602 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.57 3httB1 LEU 602 HG -0.05 0.13 0.12 -0.04 1.64 1.80 3httB1 LEU 602 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3httB1 LEU 602 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 3httB1 GLU 603 H -0.02 0.71 -0.03 -0.55 8.60 8.71 3httB1 GLU 603 HA -0.02 -0.03 0.51 -0.75 4.29 3.99 3httB1 GLU 603 HB2 -0.01 0.26 0.23 -0.04 2.09 2.53 3httB1 GLU 603 HB3 -0.02 -0.09 0.02 -0.04 1.99 1.87 3httB1 GLU 603 HG2 -0.01 0.08 0.11 -0.04 2.34 2.48 3httB1 GLU 603 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3httB1 ASN 604 H -0.01 0.81 -0.15 -0.55 8.53 8.63 3httB1 ASN 604 HA -0.00 -0.02 0.52 -0.75 4.76 4.51 3httB1 ASN 604 HB2 -0.01 0.23 0.18 -0.04 2.88 3.25 3httB1 ASN 604 HB3 -0.00 -0.08 -0.00 -0.04 2.79 2.66 3httB1 ASN 604 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 3httB1 ASN 604 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 3httB1 GLU 605 H -0.01 0.49 -0.15 -0.55 8.60 8.39 3httB1 GLU 605 HA 0.00 -0.01 0.44 -0.75 4.29 3.97 3httB1 GLU 605 HB2 -0.01 0.12 0.20 -0.04 2.09 2.37 3httB1 GLU 605 HB3 -0.00 0.14 0.22 -0.04 1.99 2.30 3httB1 GLU 605 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 3httB1 GLU 605 HG3 0.00 -0.08 -0.05 -0.04 2.34 2.18 3httB1 ARG 606 H -0.00 0.58 -0.03 -0.55 8.46 8.45 3httB1 ARG 606 HA 0.03 -0.03 0.36 -0.75 4.34 3.95 3httB1 ARG 606 HB2 -0.03 0.15 0.20 -0.04 1.90 2.17 3httB1 ARG 606 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 3httB1 ARG 606 HG2 -0.01 0.24 0.15 -0.04 1.67 2.01 3httB1 ARG 606 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 3httB1 ARG 606 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 3httB1 ARG 606 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 3httB1 THR 607 H -0.02 0.65 -0.18 -0.55 8.28 8.18 3httB1 THR 607 HA -0.06 -0.01 0.44 -0.75 4.39 4.00 3httB1 THR 607 HB -0.01 0.11 0.22 -0.04 4.32 4.60 3httB1 THR 607 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.02 3httB1 LEU 608 H 0.02 0.64 -0.02 -0.55 8.37 8.46 3httB1 LEU 608 HA 0.12 -0.02 0.45 -0.75 4.35 4.15 3httB1 LEU 608 HB2 0.02 0.14 0.20 -0.04 1.64 1.95 3httB1 LEU 608 HB3 0.02 -0.07 0.06 -0.04 1.64 1.60 3httB1 LEU 608 HG 0.01 0.23 0.13 -0.04 1.64 1.97 3httB1 LEU 608 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3httB1 LEU 608 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 3httB1 ASP 609 H 0.05 0.68 -0.13 -0.55 8.40 8.46 3httB1 ASP 609 HA 0.13 -0.11 0.46 -0.75 4.63 4.36 3httB1 ASP 609 HB2 0.12 0.20 0.17 -0.04 2.71 3.15 3httB1 ASP 609 HB3 0.33 -0.06 -0.01 -0.04 2.70 2.92 3httB1 PHE 610 H 0.11 0.65 -0.13 -0.55 8.34 8.42 3httB1 PHE 610 HA -0.18 -0.02 0.44 -0.75 4.62 4.11 3httB1 PHE 610 HB2 -0.13 0.05 0.15 -0.04 3.15 3.18 3httB1 PHE 610 HB3 -0.31 0.25 0.28 -0.04 3.06 3.24 3httB1 PHE 610 HD2 -0.29 0.02 0.03 -0.04 7.28 7.00 3httB1 PHE 610 HE2 -0.02 0.02 0.05 -0.04 7.38 7.39 3httB1 PHE 610 HZ 0.03 0.00 -0.02 -0.04 7.32 7.30 3httB1 HIS 611 H -0.16 0.56 -0.09 -0.55 8.41 8.17 3httB1 HIS 611 HA -0.38 0.00 0.45 -0.75 4.63 3.95 3httB1 HIS 611 HB2 -0.15 0.16 0.22 -0.04 3.26 3.46 3httB1 HIS 611 HB3 -0.13 -0.05 0.02 -0.04 3.20 3.00 3httB1 HIS 611 HD2 -0.19 -0.02 -0.08 -0.04 6.97 6.64 3httB1 HIS 611 HE1 -1.48 -0.02 -0.02 -0.04 7.75 6.19 3httB1 ASP 612 H -0.04 0.65 -0.01 -0.55 8.40 8.46 3httB1 ASP 612 HA -0.15 -0.07 0.45 -0.75 4.63 4.11 3httB1 ASP 612 HB2 -0.01 0.12 0.16 -0.04 2.71 2.93 3httB1 ASP 612 HB3 0.09 0.13 0.24 -0.04 2.70 3.12 3httB1 SER 613 H -0.34 0.77 -0.14 -0.55 8.46 8.20 3httB1 SER 613 HA -0.80 -0.01 0.48 -0.75 4.49 3.40 3httB1 SER 613 HB2 -2.13 -0.03 0.10 -0.04 3.95 1.84 3httB1 SER 613 HB3 -0.59 0.17 0.21 -0.04 3.93 3.69 3httB1 ASN 614 H -0.56 0.55 -0.12 -0.55 8.53 7.85 3httB1 ASN 614 HA -0.41 0.01 0.46 -0.75 4.76 4.06 3httB1 ASN 614 HB2 -1.09 0.14 0.22 -0.04 2.88 2.12 3httB1 ASN 614 HB3 -0.95 -0.11 0.06 -0.04 2.79 1.75 3httB1 ASN 614 HD21 -2.33 -0.06 -0.04 -0.04 7.03 4.56 3httB1 ASN 614 HD22 -0.67 -0.07 -0.01 -0.04 7.74 6.96 3httB1 VAL 615 H -0.45 0.52 -0.15 -0.55 8.24 7.61 3httB1 VAL 615 HA -0.28 -0.00 0.53 -0.75 4.13 3.62 3httB1 VAL 615 HB -0.26 0.10 0.23 -0.04 2.12 2.15 3httB1 VAL 615 HG13 -0.24 -0.00 -0.08 -0.04 0.97 0.61 3httB1 VAL 615 HG23 -0.22 0.02 0.05 -0.04 0.95 0.76 3httB1 ARG 616 H -0.18 0.57 0.05 -0.55 8.46 8.36 3httB1 ARG 616 HA 0.13 -0.02 0.37 -0.75 4.34 4.07 3httB1 ARG 616 HB2 0.03 0.01 0.20 -0.04 1.90 2.09 3httB1 ARG 616 HB3 -0.04 0.09 0.19 -0.04 1.80 1.99 3httB1 ARG 616 HG2 0.16 -0.01 -0.02 -0.04 1.67 1.75 3httB1 ARG 616 HG3 0.21 -0.09 0.04 -0.04 1.67 1.80 3httB1 ARG 616 HD2 0.37 -0.12 0.08 -0.04 3.22 3.51 3httB1 ARG 616 HD3 0.23 0.47 0.22 -0.04 3.22 4.10 3httB1 ASN 617 H -0.14 0.55 -0.28 -0.55 8.53 8.12 3httB1 ASN 617 HA 0.02 0.03 0.44 -0.75 4.76 4.49 3httB1 ASN 617 HB2 -0.14 0.09 0.16 -0.04 2.88 2.95 3httB1 ASN 617 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.66 3httB1 ASN 617 HD21 -0.14 -0.05 -0.04 -0.04 7.03 6.76 3httB1 ASN 617 HD22 -0.15 -0.05 -0.04 -0.04 7.74 7.46 3httB1 LEU 618 H -0.07 0.50 -0.13 -0.55 8.37 8.13 3httB1 LEU 618 HA 0.04 -0.00 0.50 -0.75 4.35 4.13 3httB1 LEU 618 HB2 -0.08 0.10 0.24 -0.04 1.64 1.86 3httB1 LEU 618 HB3 -0.01 0.07 0.28 -0.04 1.64 1.94 3httB1 LEU 618 HG 0.03 0.03 -0.09 -0.04 1.64 1.56 3httB1 LEU 618 HD13 0.09 -0.02 0.07 -0.04 0.93 1.03 3httB1 LEU 618 HD23 -0.11 -0.03 -0.03 -0.04 0.89 0.68 3httB1 TYR 619 H 0.19 0.75 0.09 -0.55 8.29 8.77 3httB1 TYR 619 HA 0.23 -0.00 0.37 -0.75 4.56 4.40 3httB1 TYR 619 HB2 0.15 -0.01 0.09 -0.04 3.06 3.26 3httB1 TYR 619 HB3 0.20 0.11 0.13 -0.04 2.98 3.38 3httB1 TYR 619 HD2 0.17 0.08 -0.09 -0.04 7.15 7.27 3httB1 TYR 619 HE2 -0.30 -0.02 -0.18 -0.04 6.85 6.30 3httB1 GLU 620 H 0.22 0.58 -0.34 -0.55 8.60 8.51 3httB1 GLU 620 HA 0.05 -0.02 0.45 -0.75 4.29 4.01 3httB1 GLU 620 HB2 0.15 0.32 0.20 -0.04 2.09 2.72 3httB1 GLU 620 HB3 0.07 0.00 -0.03 -0.04 1.99 1.99 3httB1 GLU 620 HG2 0.08 -0.03 -0.00 -0.04 2.34 2.35 3httB1 GLU 620 HG3 0.16 -0.05 0.02 -0.04 2.34 2.43 3httB1 LYS 621 H 0.05 0.58 -0.08 -0.55 8.42 8.41 3httB1 LYS 621 HA 0.01 -0.01 0.45 -0.75 4.32 4.01 3httB1 LYS 621 HB2 0.03 0.03 0.20 -0.04 1.87 2.09 3httB1 LYS 621 HB3 0.06 0.11 0.27 -0.04 1.79 2.18 3httB1 LYS 621 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.34 3httB1 LYS 621 HG3 0.03 -0.03 0.08 -0.04 1.46 1.50 3httB1 LYS 621 HD2 0.06 -0.06 0.03 -0.04 1.69 1.68 3httB1 LYS 621 HD3 0.09 -0.00 0.05 -0.04 1.68 1.78 3httB1 LYS 621 HE2 0.05 0.02 0.03 -0.04 2.99 3.05 3httB1 LYS 621 HE3 0.05 -0.00 0.02 -0.04 2.99 3.01 3httB1 VAL 622 H -0.02 0.49 -0.20 -0.55 8.24 7.96 3httB1 VAL 622 HA -0.15 0.04 0.53 -0.75 4.13 3.80 3httB1 VAL 622 HB -0.07 0.16 0.15 -0.04 2.12 2.32 3httB1 VAL 622 HG13 -0.55 -0.03 -0.17 -0.04 0.97 0.19 3httB1 VAL 622 HG23 0.13 0.01 0.00 -0.04 0.95 1.05 3httB1 LYS 623 H -0.29 0.70 0.08 -0.55 8.42 8.35 3httB1 LYS 623 HA -0.76 -0.04 0.26 -0.75 4.32 3.02 3httB1 LYS 623 HB2 -0.20 0.09 0.09 -0.04 1.87 1.81 3httB1 LYS 623 HB3 -0.07 0.06 0.03 -0.04 1.79 1.77 3httB1 LYS 623 HG2 0.14 -0.02 0.05 -0.04 1.46 1.58 3httB1 LYS 623 HG3 0.16 -0.05 -0.02 -0.04 1.46 1.50 3httB1 LYS 623 HD2 -0.02 0.07 -0.25 -0.04 1.69 1.45 3httB1 LYS 623 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 3httB1 LYS 623 HE2 0.07 0.02 -0.06 -0.04 2.99 2.98 3httB1 LYS 623 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.93 3httB1 SER 624 H -0.13 0.25 -0.96 -0.55 8.46 7.08 3httB1 SER 624 HA -0.05 0.01 0.51 -0.75 4.49 4.21 3httB1 SER 624 HB2 -0.02 0.07 0.09 -0.04 3.95 4.04 3httB1 SER 624 HB3 -0.03 0.21 0.15 -0.04 3.93 4.22 3httB1 GLN 625 H -0.10 0.31 0.07 -0.55 8.47 8.20 3httB1 GLN 625 HA 0.04 0.04 0.39 -0.75 4.36 4.07 3httB1 GLN 625 HB2 -0.12 0.02 0.21 -0.04 2.15 2.22 3httB1 GLN 625 HB3 0.21 -0.05 -0.04 -0.04 2.02 2.10 3httB1 GLN 625 HG2 0.06 0.00 0.02 -0.04 2.40 2.44 3httB1 GLN 625 HG3 -0.01 0.16 0.15 -0.04 2.39 2.65 3httB1 GLN 625 HE21 -0.02 0.16 0.14 -0.04 6.97 7.21 3httB1 GLN 625 HE22 -0.07 0.05 0.09 -0.04 7.69 7.72 3httB1 LEU 626 H -0.30 0.44 -0.11 -0.55 8.37 7.85 3httB1 LEU 626 HA 0.01 0.02 0.30 -0.75 4.35 3.92 3httB1 LEU 626 HB2 -0.50 0.08 -0.15 -0.04 1.64 1.03 3httB1 LEU 626 HB3 -0.37 -0.08 -0.26 -0.04 1.64 0.88 3httB1 LEU 626 HG -0.64 0.21 -0.07 -0.04 1.64 1.09 3httB1 LEU 626 HD13 -1.04 -0.02 -0.19 -0.04 0.93 -0.36 3httB1 LEU 626 HD23 -0.80 -0.02 -0.14 -0.04 0.89 -0.11 3httB1 ARG 627 H -0.13 0.30 -0.35 -0.55 8.46 7.73 3httB1 ARG 627 HA -0.02 0.07 0.34 -0.75 4.34 3.97 3httB1 ARG 627 HB2 0.03 0.12 0.20 -0.04 1.90 2.21 3httB1 ARG 627 HB3 0.02 -0.11 0.19 -0.04 1.80 1.86 3httB1 ARG 627 HG2 -0.00 0.02 0.04 -0.04 1.67 1.70 3httB1 ARG 627 HG3 0.02 0.17 -0.47 -0.04 1.67 1.34 3httB1 ARG 627 HD2 0.02 0.19 0.02 -0.04 3.22 3.40 3httB1 ARG 627 HD3 0.02 -0.15 0.04 -0.04 3.22 3.08 3httB1 ASN 628 H 0.05 0.24 0.29 -0.55 8.53 8.56 3httB1 ASN 628 HA 0.12 0.16 0.68 -0.75 4.76 4.97 3httB1 ASN 628 HB2 0.09 0.04 0.09 -0.04 2.88 3.05 3httB1 ASN 628 HB3 0.12 -0.04 0.14 -0.04 2.79 2.96 3httB1 ASN 628 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 3httB1 ASN 628 HD22 0.05 -0.02 0.04 -0.04 7.74 7.76 3httB1 ASN 629 H 0.09 0.67 0.04 -0.55 8.53 8.78 3httB1 ASN 629 HA 0.27 0.02 0.47 -0.75 4.76 4.78 3httB1 ASN 629 HB2 0.22 0.22 0.15 -0.04 2.88 3.43 3httB1 ASN 629 HB3 0.27 -0.15 0.19 -0.04 2.79 3.05 3httB1 ASN 629 HD21 -0.47 0.01 0.13 -0.04 7.03 6.66 3httB1 ASN 629 HD22 -0.32 -0.03 0.09 -0.04 7.74 7.44 3httB1 ALA 630 H -0.01 0.37 -1.06 -0.55 8.40 7.15 3httB1 ALA 630 HA -0.51 0.10 0.46 -0.75 4.34 3.64 3httB1 ALA 630 HB3 -0.35 -0.01 -0.36 -0.04 1.41 0.65 3httB1 LYS 631 H -0.45 0.47 0.21 -0.55 8.42 8.10 3httB1 LYS 631 HA -0.06 0.19 0.88 -0.75 4.32 4.57 3httB1 LYS 631 HB2 -0.13 0.03 0.03 -0.04 1.87 1.76 3httB1 LYS 631 HB3 -0.16 -0.03 0.11 -0.04 1.79 1.67 3httB1 LYS 631 HG2 -0.00 0.03 -0.29 -0.04 1.46 1.15 3httB1 LYS 631 HG3 0.05 0.00 0.07 -0.04 1.46 1.54 3httB1 LYS 631 HD2 0.16 0.01 -0.01 -0.04 1.69 1.81 3httB1 LYS 631 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.63 3httB1 LYS 631 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3httB1 LYS 631 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 3httB1 GLU 632 H 0.02 0.18 0.16 -0.55 8.60 8.41 3httB1 GLU 632 HA -0.10 0.22 0.82 -0.75 4.29 4.47 3httB1 GLU 632 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 3httB1 GLU 632 HB3 -0.05 -0.03 -0.06 -0.04 1.99 1.80 3httB1 GLU 632 HG2 0.23 0.03 -0.07 -0.04 2.34 2.48 3httB1 GLU 632 HG3 0.19 0.07 -0.04 -0.04 2.34 2.52 3httB1 ILE 633 H -0.14 0.55 0.22 -0.55 8.25 8.33 3httB1 ILE 633 HA -0.03 0.15 0.76 -0.75 4.18 4.30 3httB1 ILE 633 HB -0.04 -0.11 0.18 -0.04 1.89 1.89 3httB1 ILE 633 HG12 -0.03 0.04 -0.19 -0.04 1.49 1.27 3httB1 ILE 633 HG13 -0.06 0.11 -0.03 -0.04 1.21 1.18 3httB1 ILE 633 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 3httB1 ILE 633 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 3httB1 GLY 634 H -0.05 0.24 0.04 -0.55 8.43 8.11 3httB1 GLY 634 HA2 -0.14 0.01 0.26 -0.51 4.01 3.63 3httB1 GLY 634 HA3 -0.07 0.06 0.42 -0.51 4.01 3.91 3httB1 ASN 635 H -0.03 1.16 0.88 -0.55 8.53 9.99 3httB1 ASN 635 HA 0.04 0.38 1.01 -0.75 4.76 5.43 3httB1 ASN 635 HB2 0.04 -0.05 0.19 -0.04 2.88 3.02 3httB1 ASN 635 HB3 0.02 -0.01 -0.06 -0.04 2.79 2.69 3httB1 ASN 635 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 3httB1 ASN 635 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 3httB1 GLY 636 H -0.02 0.08 0.19 -0.55 8.43 8.13 3httB1 GLY 636 HA2 0.04 -0.01 0.28 -0.51 4.01 3.81 3httB1 GLY 636 HA3 0.07 0.13 0.67 -0.51 4.01 4.37 3httB1 CYS 637 H -0.06 0.15 0.12 -0.55 8.50 8.16 3httB1 CYS 637 HA 0.05 0.27 1.09 -0.75 4.58 5.23 3httB1 CYS 637 HB2 -0.00 -0.04 0.03 -0.04 2.97 2.92 3httB1 CYS 637 HB3 0.04 0.01 0.03 -0.04 2.97 3.02 3httB1 PHE 638 H 0.09 0.26 0.18 -0.55 8.34 8.32 3httB1 PHE 638 HA -0.13 0.29 0.92 -0.75 4.62 4.95 3httB1 PHE 638 HB2 -0.35 -0.04 0.03 -0.04 3.15 2.74 3httB1 PHE 638 HB3 -0.42 0.03 -0.18 -0.04 3.06 2.45 3httB1 PHE 638 HD2 -0.14 0.01 -0.20 -0.04 7.28 6.91 3httB1 PHE 638 HE2 -0.30 0.03 -0.07 -0.04 7.38 6.99 3httB1 PHE 638 HZ -1.22 0.05 -0.04 -0.04 7.32 6.07 3httB1 GLU 639 H -0.09 0.56 0.21 -0.55 8.60 8.73 3httB1 GLU 639 HA 0.00 0.13 0.98 -0.75 4.29 4.65 3httB1 GLU 639 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.03 3httB1 GLU 639 HB3 -0.07 -0.03 0.18 -0.04 1.99 2.03 3httB1 GLU 639 HG2 0.03 0.13 -0.12 -0.04 2.34 2.33 3httB1 GLU 639 HG3 0.06 -0.00 0.08 -0.04 2.34 2.43 3httB1 PHE 640 H 0.23 0.13 0.17 -0.55 8.34 8.31 3httB1 PHE 640 HA -0.09 0.21 0.59 -0.75 4.62 4.58 3httB1 PHE 640 HB2 -0.20 0.10 0.18 -0.04 3.15 3.19 3httB1 PHE 640 HB3 -0.37 -0.04 0.08 -0.04 3.06 2.69 3httB1 PHE 640 HD2 -0.05 0.05 0.07 -0.04 7.28 7.31 3httB1 PHE 640 HE2 -0.23 -0.01 -0.01 -0.04 7.38 7.09 3httB1 PHE 640 HZ -0.18 -0.03 -0.05 -0.04 7.32 7.02 3httB1 TYR 641 H 0.32 0.63 0.11 -0.55 8.29 8.79 3httB1 TYR 641 HA 0.13 0.09 0.57 -0.75 4.56 4.61 3httB1 TYR 641 HB2 0.18 0.03 0.01 -0.04 3.06 3.24 3httB1 TYR 641 HB3 0.13 -0.05 0.16 -0.04 2.98 3.18 3httB1 TYR 641 HD2 0.08 0.21 0.07 -0.04 7.15 7.46 3httB1 TYR 641 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 3httB1 HIS 642 H 0.24 0.10 -0.60 -0.55 8.41 7.60 3httB1 HIS 642 HA 0.12 0.12 0.51 -0.75 4.63 4.62 3httB1 HIS 642 HB2 0.10 -0.11 0.17 -0.04 3.26 3.38 3httB1 HIS 642 HB3 0.15 0.11 -0.18 -0.04 3.20 3.24 3httB1 HIS 642 HD2 0.27 -0.08 -0.02 -0.04 6.97 7.09 3httB1 HIS 642 HE1 0.20 -0.07 -0.05 -0.04 7.75 7.78 3httB1 LYS 643 H 0.12 0.13 0.15 -0.55 8.42 8.26 3httB1 LYS 643 HA -0.12 0.12 0.67 -0.75 4.32 4.24 3httB1 LYS 643 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 3httB1 LYS 643 HB3 -0.05 -0.09 0.03 -0.04 1.79 1.65 3httB1 LYS 643 HG2 0.04 0.03 0.04 -0.04 1.46 1.53 3httB1 LYS 643 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 3httB1 LYS 643 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.59 3httB1 LYS 643 HD3 -0.02 0.08 -0.10 -0.04 1.68 1.60 3httB1 LYS 643 HE2 0.04 0.03 -0.07 -0.04 2.99 2.95 3httB1 LYS 643 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 3httB1 CYS 644 H -0.27 0.17 0.09 -0.55 8.50 7.94 3httB1 CYS 644 HA -0.29 0.11 0.82 -0.75 4.58 4.46 3httB1 CYS 644 HB2 -1.43 0.11 -0.20 -0.04 2.97 1.41 3httB1 CYS 644 HB3 -0.90 -0.00 0.19 -0.04 2.97 2.22 3httB1 ASP 645 H -0.11 0.16 0.02 -0.55 8.40 7.92 3httB1 ASP 645 HA -0.09 0.10 0.46 -0.75 4.63 4.35 3httB1 ASP 645 HB2 -0.05 -0.05 0.21 -0.04 2.71 2.77 3httB1 ASP 645 HB3 -0.05 0.11 0.12 -0.04 2.70 2.84 3httB1 ASP 646 H -0.07 0.19 0.13 -0.55 8.40 8.11 3httB1 ASP 646 HA -0.17 0.13 0.34 -0.75 4.63 4.17 3httB1 ASP 646 HB2 -0.07 0.01 0.07 -0.04 2.71 2.68 3httB1 ASP 646 HB3 -0.11 0.08 0.00 -0.04 2.70 2.63 3httB1 GLU 647 H -0.06 0.05 -0.22 -0.55 8.60 7.82 3httB1 GLU 647 HA -0.05 0.14 0.40 -0.75 4.29 4.03 3httB1 GLU 647 HB2 -0.03 -0.07 0.05 -0.04 2.09 2.01 3httB1 GLU 647 HB3 -0.02 0.10 0.01 -0.04 1.99 2.04 3httB1 GLU 647 HG2 -0.03 -0.11 0.05 -0.04 2.34 2.20 3httB1 GLU 647 HG3 -0.02 0.08 0.02 -0.04 2.34 2.38 3httB1 CYS 648 H -0.06 -0.01 -0.21 -0.55 8.50 7.67 3httB1 CYS 648 HA 0.02 0.06 0.30 -0.75 4.58 4.20 3httB1 CYS 648 HB2 -0.03 -0.00 0.10 -0.04 2.97 3.00 3httB1 CYS 648 HB3 -0.15 0.02 -0.01 -0.04 2.97 2.78 3httB1 MET 649 H -0.16 0.65 -0.26 -0.55 8.47 8.16 3httB1 MET 649 HA -0.12 0.03 0.30 -0.75 4.52 3.97 3httB1 MET 649 HB2 -0.25 -0.00 0.01 -0.04 2.15 1.87 3httB1 MET 649 HB3 -0.27 -0.04 -0.08 -0.04 2.03 1.60 3httB1 MET 649 HG2 -0.20 0.27 -0.09 -0.04 2.63 2.56 3httB1 MET 649 HG3 -0.16 -0.10 -0.10 -0.04 2.56 2.16 3httB1 MET 649 HE3 -0.03 -0.02 0.02 -0.04 2.10 2.03 3httB1 GLU 650 H -0.12 0.44 -0.47 -0.55 8.60 7.91 3httB1 GLU 650 HA -0.12 -0.03 0.41 -0.75 4.29 3.79 3httB1 GLU 650 HB2 -0.09 0.12 0.19 -0.04 2.09 2.27 3httB1 GLU 650 HB3 -0.05 0.16 0.24 -0.04 1.99 2.30 3httB1 GLU 650 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.22 3httB1 GLU 650 HG3 -0.03 -0.01 -0.16 -0.04 2.34 2.10 3httB1 SER 651 H -0.03 0.62 -0.02 -0.55 8.46 8.48 3httB1 SER 651 HA 0.00 0.03 0.16 -0.75 4.49 3.93 3httB1 SER 651 HB2 0.05 0.14 -0.31 -0.04 3.95 3.80 3httB1 SER 651 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.90 3httB1 VAL 652 H -0.02 0.45 -0.33 -0.55 8.24 7.79 3httB1 VAL 652 HA -0.01 -0.05 0.43 -0.75 4.13 3.75 3httB1 VAL 652 HB -0.23 -0.01 0.02 -0.04 2.12 1.86 3httB1 VAL 652 HG13 -0.05 0.14 0.05 -0.04 0.97 1.07 3httB1 VAL 652 HG23 -0.18 -0.00 -0.13 -0.04 0.95 0.60 3httB1 LYS 653 H -0.18 0.42 -0.19 -0.55 8.42 7.92 3httB1 LYS 653 HA -0.64 -0.02 0.42 -0.75 4.32 3.32 3httB1 LYS 653 HB2 -0.15 0.16 0.26 -0.04 1.87 2.10 3httB1 LYS 653 HB3 -0.14 -0.11 0.01 -0.04 1.79 1.51 3httB1 LYS 653 HG2 -0.92 -0.09 -0.01 -0.04 1.46 0.40 3httB1 LYS 653 HG3 -0.37 0.24 0.06 -0.04 1.46 1.34 3httB1 LYS 653 HD2 -0.15 -0.01 -0.10 -0.04 1.69 1.39 3httB1 LYS 653 HD3 -0.05 -0.05 -0.07 -0.04 1.68 1.47 3httB1 LYS 653 HE2 -0.00 -0.06 -0.13 -0.04 2.99 2.75 3httB1 LYS 653 HE3 -0.20 -0.01 -0.16 -0.04 2.99 2.58 3httB1 ASN 654 H -0.04 0.57 -0.08 -0.55 8.53 8.44 3httB1 ASN 654 HA 0.04 0.07 0.62 -0.75 4.76 4.73 3httB1 ASN 654 HB2 0.02 -0.02 0.13 -0.04 2.88 2.97 3httB1 ASN 654 HB3 0.01 -0.08 0.04 -0.04 2.79 2.72 3httB1 ASN 654 HD21 -0.01 -0.06 -0.17 -0.04 7.03 6.75 3httB1 ASN 654 HD22 -0.01 -0.06 -0.07 -0.04 7.74 7.57 3httB1 GLY 655 H 0.01 0.42 -0.95 -0.55 8.43 7.36 3httB1 GLY 655 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 3httB1 GLY 655 HA3 0.03 -0.05 0.33 -0.51 4.01 3.82 3httB1 THR 656 H 0.05 0.75 -0.08 -0.55 8.28 8.45 3httB1 THR 656 HA 0.03 0.17 0.67 -0.75 4.39 4.51 3httB1 THR 656 HB 0.02 -0.08 0.13 -0.04 4.32 4.34 3httB1 THR 656 HG23 0.02 0.12 -0.19 -0.04 1.22 1.13 3httB1 TYR 657 H 0.15 0.12 -0.16 -0.55 8.29 7.85 3httB1 TYR 657 HA -0.02 -0.11 0.31 -0.75 4.56 3.99 3httB1 TYR 657 HB2 -0.02 -0.10 -0.09 -0.04 3.06 2.81 3httB1 TYR 657 HB3 -0.04 0.04 0.01 -0.04 2.98 2.95 3httB1 TYR 657 HD2 -0.02 -0.05 -0.20 -0.04 7.15 6.83 3httB1 TYR 657 HE2 0.07 0.02 -0.09 -0.04 6.85 6.81 3httB1 ASP 658 H -0.21 -0.03 0.12 -0.55 8.40 7.73 3httB1 ASP 658 HA -0.14 0.11 0.29 -0.75 4.63 4.13 3httB1 ASP 658 HB2 -0.09 -0.04 0.14 -0.04 2.71 2.68 3httB1 ASP 658 HB3 -0.17 0.05 0.01 -0.04 2.70 2.56 3httB1 TYR 659 H 0.02 0.02 0.10 -0.55 8.29 7.87 3httB1 TYR 659 HA -0.12 0.07 0.35 -0.75 4.56 4.11 3httB1 TYR 659 HB2 -0.08 0.02 0.08 -0.04 3.06 3.03 3httB1 TYR 659 HB3 -0.10 -0.05 0.15 -0.04 2.98 2.95 3httB1 TYR 659 HD2 -0.10 -0.03 -0.08 -0.04 7.15 6.90 3httB1 TYR 659 HE2 -0.09 -0.01 -0.02 -0.04 6.85 6.68 3httB1 PRO 660 HA -0.26 0.16 0.73 -0.51 4.44 4.56 3httB1 PRO 660 HB2 0.05 0.06 0.07 -0.04 2.28 2.41 3httB1 PRO 660 HB3 -0.05 0.12 -0.03 -0.04 2.02 2.03 3httB1 PRO 660 HG2 -0.01 -0.08 0.07 -0.04 2.03 1.97 3httB1 PRO 660 HG3 -0.02 0.10 0.02 -0.04 2.03 2.09 3httB1 PRO 660 HD2 -0.04 -0.02 0.12 -0.04 3.68 3.71 3httB1 PRO 660 HD3 -0.16 0.19 -0.26 -0.04 3.65 3.38