============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 11 0.900 7.822 32.476 31.379 -99.200 -91.000 TYR 16 0.840 21.739 23.370 32.959 -99.200 -91.000 TRP 24 1.040 18.119 4.725 11.461 -99.200 -91.000 TRP6 24 1.020 18.978 3.880 13.499 -99.200 -91.000 HIS 32 0.900 21.778 -20.529 20.798 -99.200 -91.000 PHE 39 1.000 20.227 2.778 24.757 -99.200 -91.000 HIS 61 0.900 33.480 18.129 32.955 -99.200 -91.000 PHE 62 1.000 32.345 23.492 30.978 -99.200 -91.000 PHE 85 1.000 16.184 10.245 22.646 -99.200 -91.000 PHE 103 1.000 17.423 5.253 33.516 -99.200 -91.000 TYR 112 0.840 8.758 4.121 28.502 -99.200 -91.000 HIS 114 0.900 9.283 -2.671 32.473 -99.200 -91.000 PHE 117 1.000 17.332 1.165 29.953 -99.200 -91.000 HIS 123 0.900 13.238 -10.110 42.444 -99.200 -91.000 TYR 128 0.840 16.378 -0.576 48.482 -99.200 -91.000 HIS 141 0.900 26.126 -3.893 32.501 -99.200 -91.000 PHE 142 1.000 20.419 -1.273 27.746 -99.200 -91.000 PHE 147 1.000 22.569 2.778 30.822 -99.200 -91.000 TRP 174 1.040 25.506 1.182 48.334 -99.200 -91.000 TRP6 174 1.020 25.325 0.619 46.044 -99.200 -91.000 HIS 178 0.900 29.270 1.841 46.790 -99.200 -91.000 TYR 179 0.840 26.479 2.634 40.360 -99.200 -91.000 PHE 211 1.000 9.527 22.110 17.866 -99.200 -91.000 TYR 249 0.840 -0.908 26.270 11.564 -99.200 -91.000 TYR 251 0.840 1.918 20.389 18.632 -99.200 -91.000 TYR 253 0.840 -3.119 22.111 24.395 -99.200 -91.000 TYR 255 0.840 -4.698 27.313 32.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cioA1 GLY 452 HA2 -0.29 -0.05 -0.14 -0.51 4.01 3.01 3cioA1 GLY 452 HA3 -0.35 0.19 0.19 -0.51 4.01 3.54 3cioA1 VAL 453 H -0.20 0.15 0.08 -0.55 8.24 7.72 3cioA1 VAL 453 HA -0.08 0.13 0.66 -0.75 4.13 4.09 3cioA1 VAL 453 HB -0.05 0.06 0.00 -0.04 2.12 2.09 3cioA1 VAL 453 HG13 -0.09 -0.22 0.12 -0.04 0.97 0.74 3cioA1 VAL 453 HG23 0.00 -0.03 -0.15 -0.04 0.95 0.74 3cioA1 GLU 454 H -0.16 0.02 0.11 -0.55 8.60 8.02 3cioA1 GLU 454 HA -0.29 -0.09 0.35 -0.75 4.29 3.51 3cioA1 GLU 454 HB2 -0.21 0.31 0.16 -0.04 2.09 2.30 3cioA1 GLU 454 HB3 -0.47 -0.02 0.09 -0.04 1.99 1.56 3cioA1 GLU 454 HG2 -1.29 -0.06 -0.14 -0.04 2.34 0.81 3cioA1 GLU 454 HG3 -0.49 -0.23 -0.84 -0.04 2.34 0.74 3cioA1 ALA 455 H -0.00 0.16 -0.53 -0.55 8.40 7.48 3cioA1 ALA 455 HA 0.09 0.28 0.92 -0.75 4.34 4.88 3cioA1 ALA 455 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 3cioA1 PRO 456 HA 0.06 0.07 0.34 -0.51 4.44 4.39 3cioA1 PRO 456 HB2 0.04 0.04 0.06 -0.04 2.28 2.39 3cioA1 PRO 456 HB3 0.05 0.10 0.05 -0.04 2.02 2.18 3cioA1 PRO 456 HG2 0.05 0.11 0.06 -0.04 2.03 2.21 3cioA1 PRO 456 HG3 0.07 0.02 0.05 -0.04 2.03 2.13 3cioA1 PRO 456 HD2 0.06 0.13 0.19 -0.04 3.68 4.02 3cioA1 PRO 456 HD3 0.10 0.23 0.15 -0.04 3.65 4.09 3cioA1 GLU 457 H 0.04 0.16 -0.20 -0.55 8.60 8.05 3cioA1 GLU 457 HA 0.03 0.11 0.56 -0.75 4.29 4.22 3cioA1 GLU 457 HB2 0.02 0.02 0.00 -0.04 2.09 2.09 3cioA1 GLU 457 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 3cioA1 GLU 457 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 3cioA1 GLU 457 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3cioA1 GLN 458 H 0.03 0.35 -0.41 -0.55 8.47 7.89 3cioA1 GLN 458 HA 0.01 0.10 0.43 -0.75 4.36 4.15 3cioA1 GLN 458 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 3cioA1 GLN 458 HB3 0.02 0.15 0.10 -0.04 2.02 2.25 3cioA1 GLN 458 HG2 0.03 -0.08 0.08 -0.04 2.40 2.38 3cioA1 GLN 458 HG3 0.01 0.01 0.14 -0.04 2.39 2.51 3cioA1 GLN 458 HE21 -0.06 0.37 0.27 -0.04 6.97 7.52 3cioA1 GLN 458 HE22 -0.02 -0.17 0.11 -0.04 7.69 7.57 3cioA1 LEU 459 H 0.05 0.14 -0.70 -0.55 8.37 7.31 3cioA1 LEU 459 HA 0.11 0.16 0.83 -0.75 4.35 4.69 3cioA1 LEU 459 HB2 0.06 0.19 0.04 -0.04 1.64 1.90 3cioA1 LEU 459 HB3 0.06 0.01 -0.10 -0.04 1.64 1.57 3cioA1 LEU 459 HG 0.05 -0.04 -0.16 -0.04 1.64 1.45 3cioA1 LEU 459 HD13 0.04 0.02 -0.15 -0.04 0.93 0.79 3cioA1 LEU 459 HD23 0.05 -0.08 -0.22 -0.04 0.89 0.60 3cioA1 GLU 460 H 0.04 0.10 0.12 -0.55 8.60 8.32 3cioA1 GLU 460 HA 0.05 0.33 0.33 -0.75 4.29 4.24 3cioA1 GLU 460 HB2 0.02 0.03 0.11 -0.04 2.09 2.20 3cioA1 GLU 460 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 3cioA1 GLU 460 HG2 0.04 0.04 0.13 -0.04 2.34 2.51 3cioA1 GLU 460 HG3 0.03 -0.05 0.32 -0.04 2.34 2.61 3cioA1 GLU 461 H 0.02 0.35 -0.26 -0.55 8.60 8.17 3cioA1 GLU 461 HA -0.01 0.08 0.35 -0.75 4.29 3.96 3cioA1 GLU 461 HB2 -0.06 0.00 0.00 -0.04 2.09 1.99 3cioA1 GLU 461 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.99 3cioA1 GLU 461 HG2 -0.04 -0.05 -0.04 -0.04 2.34 2.18 3cioA1 GLU 461 HG3 0.01 -0.00 -0.18 -0.04 2.34 2.12 3cioA1 HIS 462 H 0.11 0.34 -0.59 -0.55 8.41 7.73 3cioA1 HIS 462 HA 0.00 0.10 0.58 -0.75 4.63 4.55 3cioA1 HIS 462 HB2 0.01 0.06 0.13 -0.04 3.26 3.42 3cioA1 HIS 462 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 3cioA1 HIS 462 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.94 3cioA1 HIS 462 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 3cioA1 GLY 463 H 0.07 0.49 -0.56 -0.55 8.43 7.89 3cioA1 GLY 463 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 3cioA1 GLY 463 HA3 0.06 0.09 0.59 -0.51 4.01 4.24 3cioA1 ILE 464 H 0.09 0.15 -0.41 -0.55 8.25 7.53 3cioA1 ILE 464 HA 0.06 0.12 0.43 -0.75 4.18 4.02 3cioA1 ILE 464 HB 0.06 -0.06 -0.08 -0.04 1.89 1.78 3cioA1 ILE 464 HG12 0.02 0.08 -0.08 -0.04 1.49 1.46 3cioA1 ILE 464 HG13 0.05 0.07 -0.17 -0.04 1.21 1.12 3cioA1 ILE 464 HG23 0.05 -0.01 -0.28 -0.04 0.93 0.64 3cioA1 ILE 464 HD13 -0.05 -0.03 -0.14 -0.04 0.88 0.62 3cioA1 SER 465 H 0.09 0.25 0.17 -0.55 8.46 8.42 3cioA1 SER 465 HA 0.06 0.08 0.65 -0.75 4.49 4.53 3cioA1 SER 465 HB2 0.04 -0.01 -0.04 -0.04 3.95 3.90 3cioA1 SER 465 HB3 0.05 0.10 0.05 -0.04 3.93 4.09 3cioA1 VAL 466 H 0.06 0.20 0.13 -0.55 8.24 8.09 3cioA1 VAL 466 HA 0.17 0.23 0.99 -0.75 4.13 4.75 3cioA1 VAL 466 HB 0.08 -0.02 -0.04 -0.04 2.12 2.10 3cioA1 VAL 466 HG13 0.05 0.00 0.12 -0.04 0.97 1.10 3cioA1 VAL 466 HG23 0.09 -0.02 -0.14 -0.04 0.95 0.84 3cioA1 TYR 467 H 0.44 0.36 0.31 -0.55 8.29 8.84 3cioA1 TYR 467 HA 0.04 0.11 0.45 -0.75 4.56 4.41 3cioA1 TYR 467 HB2 0.04 -0.03 0.04 -0.04 3.06 3.07 3cioA1 TYR 467 HB3 0.04 0.03 0.05 -0.04 2.98 3.06 3cioA1 TYR 467 HD2 0.04 -0.01 -0.04 -0.04 7.15 7.10 3cioA1 TYR 467 HE2 0.03 0.08 -0.00 -0.04 6.85 6.92 3cioA1 ALA 468 H 0.14 0.16 -0.12 -0.55 8.40 8.04 3cioA1 ALA 468 HA 0.08 0.12 0.34 -0.75 4.34 4.13 3cioA1 ALA 468 HB3 0.10 0.06 -0.12 -0.04 1.41 1.40 3cioA1 THR 469 H 0.06 0.33 0.13 -0.55 8.28 8.25 3cioA1 THR 469 HA 0.07 0.14 0.93 -0.75 4.39 4.78 3cioA1 THR 469 HB 0.05 0.03 0.13 -0.04 4.32 4.48 3cioA1 THR 469 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.05 3cioA1 ILE 470 H 0.07 0.71 0.28 -0.55 8.25 8.76 3cioA1 ILE 470 HA 0.06 0.29 1.07 -0.75 4.18 4.83 3cioA1 ILE 470 HB 0.12 -0.17 0.10 -0.04 1.89 1.89 3cioA1 ILE 470 HG12 0.09 0.11 -0.36 -0.04 1.49 1.28 3cioA1 ILE 470 HG13 0.09 -0.09 -0.48 -0.04 1.21 0.69 3cioA1 ILE 470 HG23 0.19 0.07 -0.01 -0.04 0.93 1.12 3cioA1 ILE 470 HD13 0.12 -0.00 -0.16 -0.04 0.88 0.79 3cioA1 PRO 471 HA -0.10 0.39 0.48 -0.51 4.44 4.71 3cioA1 PRO 471 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 3cioA1 PRO 471 HB3 -0.04 0.02 0.04 -0.04 2.02 2.00 3cioA1 PRO 471 HG2 0.01 -0.16 -0.26 -0.04 2.03 1.57 3cioA1 PRO 471 HG3 0.00 0.07 -0.11 -0.04 2.03 1.94 3cioA1 PRO 471 HD2 0.04 0.09 0.26 -0.04 3.68 4.04 3cioA1 PRO 471 HD3 0.01 0.22 0.12 -0.04 3.65 3.96 3cioA1 MET 472 H -0.12 0.50 0.17 -0.55 8.47 8.47 3cioA1 MET 472 HA -0.15 0.04 0.80 -0.75 4.52 4.46 3cioA1 MET 472 HB2 -0.11 0.18 0.17 -0.04 2.15 2.35 3cioA1 MET 472 HB3 -0.11 0.01 -0.05 -0.04 2.03 1.83 3cioA1 MET 472 HG2 -0.09 -0.09 0.10 -0.04 2.63 2.50 3cioA1 MET 472 HG3 -0.09 0.01 0.03 -0.04 2.56 2.48 3cioA1 MET 472 HE3 -0.14 0.03 -0.20 -0.04 2.10 1.75 3cioA1 SER 473 H -0.14 0.14 0.17 -0.55 8.46 8.08 3cioA1 SER 473 HA 0.02 0.09 0.63 -0.75 4.49 4.47 3cioA1 SER 473 HB2 0.05 0.01 0.12 -0.04 3.95 4.09 3cioA1 SER 473 HB3 -0.00 0.05 0.17 -0.04 3.93 4.11 3cioA1 GLU 474 H 0.05 0.20 0.26 -0.55 8.60 8.57 3cioA1 GLU 474 HA -0.01 0.20 0.62 -0.75 4.29 4.34 3cioA1 GLU 474 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 3cioA1 GLU 474 HB3 0.03 0.06 0.06 -0.04 1.99 2.09 3cioA1 GLU 474 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 3cioA1 GLU 474 HG3 -0.00 0.05 0.09 -0.04 2.34 2.43 3cioA1 TRP 475 H 0.25 0.07 0.06 -0.55 7.97 7.80 3cioA1 TRP 475 HA -0.01 0.16 0.42 -0.75 4.62 4.43 3cioA1 TRP 475 HB2 -0.01 0.05 0.12 -0.04 3.23 3.35 3cioA1 TRP 475 HB3 -0.01 -0.06 0.05 -0.04 3.23 3.16 3cioA1 TRP 475 HD1 -0.00 0.03 0.03 -0.04 7.22 7.24 3cioA1 TRP 475 HE1 0.01 0.07 -0.03 -0.04 10.20 10.21 3cioA1 TRP 475 HE3 0.01 -0.08 -0.15 -0.04 7.59 7.32 3cioA1 TRP 475 HZ2 0.02 0.08 -0.07 -0.04 7.44 7.43 3cioA1 TRP 475 HZ3 0.03 -0.08 -0.06 -0.04 7.13 6.98 3cioA1 TRP 475 HH2 0.04 0.01 -0.12 -0.04 7.19 7.08 3cioA1 LEU 476 H 0.09 0.03 -0.66 -0.55 8.37 7.28 3cioA1 LEU 476 HA -0.31 0.10 0.42 -0.75 4.35 3.80 3cioA1 LEU 476 HB2 0.06 -0.15 0.02 -0.04 1.64 1.54 3cioA1 LEU 476 HB3 -0.08 0.19 -0.03 -0.04 1.64 1.68 3cioA1 LEU 476 HG -0.02 -0.06 0.01 -0.04 1.64 1.54 3cioA1 LEU 476 HD13 -0.08 0.03 -0.00 -0.04 0.93 0.83 3cioA1 LEU 476 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 3cioA1 ASP 477 H -0.08 0.27 -0.35 -0.55 8.40 7.69 3cioA1 ASP 477 HA -0.10 0.13 0.62 -0.75 4.63 4.52 3cioA1 ASP 477 HB2 -0.06 0.09 0.16 -0.04 2.71 2.86 3cioA1 ASP 477 HB3 -0.06 0.02 -0.00 -0.04 2.70 2.61 3cioA1 LYS 478 H -0.14 0.27 -0.09 -0.55 8.42 7.92 3cioA1 LYS 478 HA -0.10 0.05 0.39 -0.75 4.32 3.91 3cioA1 LYS 478 HB2 -0.27 0.09 0.11 -0.04 1.87 1.75 3cioA1 LYS 478 HB3 -0.12 0.01 0.02 -0.04 1.79 1.65 3cioA1 LYS 478 HG2 -0.02 0.02 0.03 -0.04 1.46 1.44 3cioA1 LYS 478 HG3 -0.03 0.06 0.05 -0.04 1.46 1.50 3cioA1 LYS 478 HD2 0.08 -0.02 -0.04 -0.04 1.69 1.67 3cioA1 LYS 478 HD3 0.14 -0.14 -0.00 -0.04 1.68 1.64 3cioA1 LYS 478 HE2 0.03 0.04 -0.01 -0.04 2.99 3.02 3cioA1 LYS 478 HE3 0.07 0.03 -0.00 -0.04 2.99 3.04 3cioA1 ARG 479 H -0.36 0.04 -0.76 -0.55 8.46 6.82 3cioA1 ARG 479 HA -0.42 -0.00 0.05 -0.75 4.34 3.22 3cioA1 ARG 479 HB2 -0.15 0.21 -0.35 -0.04 1.90 1.57 3cioA1 ARG 479 HB3 -0.16 -0.07 0.01 -0.04 1.80 1.54 3cioA1 ARG 479 HG2 -0.15 -0.07 0.01 -0.04 1.67 1.41 3cioA1 ARG 479 HG3 -0.15 0.14 -0.13 -0.04 1.67 1.48 3cioA1 ARG 479 HD2 -0.09 -0.03 -0.04 -0.04 3.22 3.02 3cioA1 ARG 479 HD3 -0.08 -0.08 -0.00 -0.04 3.22 3.01 3cioA1 GLN 491 HA -0.02 -0.03 0.12 -0.75 4.36 3.67 3cioA1 GLN 491 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 3cioA1 GLN 491 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 3cioA1 GLN 491 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 3cioA1 GLN 491 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 3cioA1 GLN 491 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 3cioA1 GLN 491 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 3cioA1 GLN 492 H -0.06 0.05 0.02 -0.55 8.47 7.93 3cioA1 GLN 492 HA -0.07 0.22 0.99 -0.75 4.36 4.74 3cioA1 GLN 492 HB2 -0.06 0.03 -0.04 -0.04 2.15 2.04 3cioA1 GLN 492 HB3 -0.12 -0.14 0.18 -0.04 2.02 1.90 3cioA1 GLN 492 HG2 -0.16 -0.05 -0.02 -0.04 2.40 2.12 3cioA1 GLN 492 HG3 -0.63 0.03 -0.21 -0.04 2.39 1.55 3cioA1 GLN 492 HE21 0.14 -0.02 -0.01 -0.04 6.97 7.04 3cioA1 GLN 492 HE22 0.14 -0.05 -0.03 -0.04 7.69 7.71 3cioA1 ARG 493 H -0.21 0.02 0.11 -0.55 8.46 7.83 3cioA1 ARG 493 HA -0.17 -0.04 0.41 -0.75 4.34 3.78 3cioA1 ARG 493 HB2 -0.05 -0.01 0.05 -0.04 1.90 1.85 3cioA1 ARG 493 HB3 -0.07 -0.07 -0.20 -0.04 1.80 1.42 3cioA1 ARG 493 HG2 -0.06 0.57 0.23 -0.04 1.67 2.37 3cioA1 ARG 493 HG3 -0.04 -0.06 -0.28 -0.04 1.67 1.24 3cioA1 ARG 493 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 3cioA1 ARG 493 HD3 -0.02 -0.04 -0.10 -0.04 3.22 3.02 3cioA1 HIS 494 H -0.03 0.16 0.17 -0.55 8.41 8.16 3cioA1 HIS 494 HA 0.01 0.23 0.96 -0.75 4.63 5.08 3cioA1 HIS 494 HB2 0.00 -0.05 0.08 -0.04 3.26 3.25 3cioA1 HIS 494 HB3 0.01 0.07 0.03 -0.04 3.20 3.26 3cioA1 HIS 494 HD2 0.01 0.08 0.02 -0.04 6.97 7.03 3cioA1 HIS 494 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.64 3cioA1 ARG 495 H 0.11 0.22 0.16 -0.55 8.46 8.40 3cioA1 ARG 495 HA 0.05 0.14 0.75 -0.75 4.34 4.52 3cioA1 ARG 495 HB2 0.03 -0.04 0.19 -0.04 1.90 2.03 3cioA1 ARG 495 HB3 0.03 0.02 -0.16 -0.04 1.80 1.65 3cioA1 ARG 495 HG2 0.05 -0.06 -0.07 -0.04 1.67 1.55 3cioA1 ARG 495 HG3 0.04 0.14 -0.09 -0.04 1.67 1.71 3cioA1 ARG 495 HD2 0.02 -0.00 -0.17 -0.04 3.22 3.04 3cioA1 ARG 495 HD3 0.03 0.01 -0.12 -0.04 3.22 3.10 3cioA1 THR 496 H 0.03 0.24 0.21 -0.55 8.28 8.21 3cioA1 THR 496 HA 0.03 0.16 0.72 -0.75 4.39 4.54 3cioA1 THR 496 HB 0.02 0.06 -0.12 -0.04 4.32 4.24 3cioA1 THR 496 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 3cioA1 LYS 497 H 0.04 0.07 0.15 -0.55 8.42 8.12 3cioA1 LYS 497 HA 0.06 0.05 0.42 -0.75 4.32 4.10 3cioA1 LYS 497 HB2 0.04 -0.11 -0.20 -0.04 1.87 1.56 3cioA1 LYS 497 HB3 0.04 0.15 0.12 -0.04 1.79 2.06 3cioA1 LYS 497 HG2 0.11 -0.10 0.01 -0.04 1.46 1.44 3cioA1 LYS 497 HG3 0.12 0.04 0.12 -0.04 1.46 1.70 3cioA1 LYS 497 HD2 0.28 0.10 -0.15 -0.04 1.69 1.88 3cioA1 LYS 497 HD3 0.12 0.07 0.15 -0.04 1.68 1.97 3cioA1 LYS 497 HE2 0.22 -0.24 0.05 -0.04 2.99 2.97 3cioA1 LYS 497 HE3 0.24 0.14 0.11 -0.04 2.99 3.44 3cioA1 ASN 498 H 0.07 0.19 0.13 -0.55 8.53 8.37 3cioA1 ASN 498 HA 0.04 0.21 0.84 -0.75 4.76 5.10 3cioA1 ASN 498 HB2 0.03 0.02 0.02 -0.04 2.88 2.91 3cioA1 ASN 498 HB3 0.02 -0.01 0.15 -0.04 2.79 2.91 3cioA1 ASN 498 HD21 0.02 0.00 -0.11 -0.04 7.03 6.90 3cioA1 ASN 498 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.62 3cioA1 ILE 499 H 0.03 0.11 0.14 -0.55 8.25 7.98 3cioA1 ILE 499 HA 0.09 0.02 0.54 -0.75 4.18 4.07 3cioA1 ILE 499 HB 0.00 -0.04 0.09 -0.04 1.89 1.91 3cioA1 ILE 499 HG12 -0.01 0.04 -0.16 -0.04 1.49 1.32 3cioA1 ILE 499 HG13 -0.02 0.08 0.00 -0.04 1.21 1.23 3cioA1 ILE 499 HG23 0.04 0.01 0.04 -0.04 0.93 0.97 3cioA1 ILE 499 HD13 0.01 -0.03 0.12 -0.04 0.88 0.93 3cioA1 PRO 500 HA 0.13 0.05 0.41 -0.51 4.44 4.53 3cioA1 PRO 500 HB2 -0.03 -0.04 -0.04 -0.04 2.28 2.13 3cioA1 PRO 500 HB3 -0.04 0.08 0.06 -0.04 2.02 2.07 3cioA1 PRO 500 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.97 3cioA1 PRO 500 HG3 -0.11 0.10 -0.02 -0.04 2.03 1.96 3cioA1 PRO 500 HD2 0.03 0.04 0.41 -0.04 3.68 4.12 3cioA1 PRO 500 HD3 -0.01 0.24 -0.57 -0.04 3.65 3.26 3cioA1 PHE 501 H 0.30 0.21 0.04 -0.55 8.34 8.34 3cioA1 PHE 501 HA 0.18 0.20 0.96 -0.75 4.62 5.21 3cioA1 PHE 501 HB2 0.29 0.14 -0.06 -0.04 3.15 3.48 3cioA1 PHE 501 HB3 0.19 -0.02 0.14 -0.04 3.06 3.33 3cioA1 PHE 501 HD2 0.20 0.05 -0.06 -0.04 7.28 7.43 3cioA1 PHE 501 HE2 0.31 0.03 -0.07 -0.04 7.38 7.60 3cioA1 PHE 501 HZ 0.42 0.21 -0.12 -0.04 7.32 7.78 3cioA1 LEU 502 H 0.00 0.25 -0.00 -0.55 8.37 8.08 3cioA1 LEU 502 HA 0.32 -0.03 0.28 -0.75 4.35 4.17 3cioA1 LEU 502 HB2 0.20 0.03 0.09 -0.04 1.64 1.92 3cioA1 LEU 502 HB3 0.09 0.00 0.06 -0.04 1.64 1.75 3cioA1 LEU 502 HG 0.16 0.13 -0.20 -0.04 1.64 1.70 3cioA1 LEU 502 HD13 0.43 -0.04 0.04 -0.04 0.93 1.32 3cioA1 LEU 502 HD23 0.30 -0.03 -0.02 -0.04 0.89 1.10 3cioA1 ALA 503 H -0.43 0.05 -0.24 -0.55 8.40 7.23 3cioA1 ALA 503 HA 0.00 0.06 0.27 -0.75 4.34 3.91 3cioA1 ALA 503 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 3cioA1 VAL 504 H 0.30 0.13 -0.23 -0.55 8.24 7.88 3cioA1 VAL 504 HA 0.12 0.23 0.77 -0.75 4.13 4.50 3cioA1 VAL 504 HB 0.10 0.04 0.06 -0.04 2.12 2.28 3cioA1 VAL 504 HG13 0.25 0.09 -0.04 -0.04 0.97 1.24 3cioA1 VAL 504 HG23 0.23 -0.01 -0.07 -0.04 0.95 1.07 3cioA1 ASP 505 H 0.22 0.40 -0.03 -0.55 8.40 8.44 3cioA1 ASP 505 HA 0.15 0.09 0.44 -0.75 4.63 4.55 3cioA1 ASP 505 HB2 0.43 -0.14 -0.03 -0.04 2.71 2.93 3cioA1 ASP 505 HB3 0.58 -0.00 -0.05 -0.04 2.70 3.18 3cioA1 ASN 506 H 0.14 0.19 -0.02 -0.55 8.53 8.29 3cioA1 ASN 506 HA -0.24 0.25 0.89 -0.75 4.76 4.90 3cioA1 ASN 506 HB2 -1.42 0.01 -0.01 -0.04 2.88 1.41 3cioA1 ASN 506 HB3 -0.25 -0.10 0.19 -0.04 2.79 2.59 3cioA1 ASN 506 HD21 -0.43 0.03 -0.04 -0.04 7.03 6.55 3cioA1 ASN 506 HD22 -0.84 -0.07 0.00 -0.04 7.74 6.79 3cioA1 PRO 507 HA 0.01 0.15 0.47 -0.51 4.44 4.56 3cioA1 PRO 507 HB2 -0.02 -0.06 0.02 -0.04 2.28 2.18 3cioA1 PRO 507 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 3cioA1 PRO 507 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 3cioA1 PRO 507 HG3 0.03 0.22 -0.07 -0.04 2.03 2.17 3cioA1 PRO 507 HD2 -0.06 -0.01 0.14 -0.04 3.68 3.70 3cioA1 PRO 507 HD3 -0.03 0.49 -0.73 -0.04 3.65 3.35 3cioA1 ALA 508 H -0.08 0.13 -0.14 -0.55 8.40 7.76 3cioA1 ALA 508 HA -0.03 0.16 0.44 -0.75 4.34 4.15 3cioA1 ALA 508 HB3 -0.07 0.00 0.04 -0.04 1.41 1.35 3cioA1 ASP 509 H -0.06 0.25 -0.63 -0.55 8.40 7.40 3cioA1 ASP 509 HA -0.04 -0.01 0.33 -0.75 4.63 4.15 3cioA1 ASP 509 HB2 -0.02 0.35 0.12 -0.04 2.71 3.12 3cioA1 ASP 509 HB3 0.05 -0.15 0.01 -0.04 2.70 2.57 3cioA1 SER 510 H 0.01 0.10 0.19 -0.55 8.46 8.20 3cioA1 SER 510 HA 0.01 0.20 0.51 -0.75 4.49 4.46 3cioA1 SER 510 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 3cioA1 SER 510 HB3 -0.00 0.08 0.13 -0.04 3.93 4.10 3cioA1 ALA 511 H 0.06 -0.01 -0.16 -0.55 8.40 7.74 3cioA1 ALA 511 HA 0.08 0.19 0.49 -0.75 4.34 4.34 3cioA1 ALA 511 HB3 0.14 -0.01 0.04 -0.04 1.41 1.55 3cioA1 VAL 512 H 0.08 0.08 -0.36 -0.55 8.24 7.49 3cioA1 VAL 512 HA 0.05 0.02 0.41 -0.75 4.13 3.86 3cioA1 VAL 512 HB 0.03 0.29 0.03 -0.04 2.12 2.42 3cioA1 VAL 512 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 3cioA1 VAL 512 HG23 0.07 -0.02 -0.09 -0.04 0.95 0.87 3cioA1 GLU 513 H 0.03 0.47 -0.13 -0.55 8.60 8.42 3cioA1 GLU 513 HA 0.02 0.08 0.38 -0.75 4.29 4.01 3cioA1 GLU 513 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 3cioA1 GLU 513 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 3cioA1 GLU 513 HG2 0.01 0.17 0.04 -0.04 2.34 2.51 3cioA1 GLU 513 HG3 0.00 -0.08 -0.03 -0.04 2.34 2.19 3cioA1 ALA 514 H 0.04 0.29 -0.48 -0.55 8.40 7.70 3cioA1 ALA 514 HA 0.04 0.07 0.54 -0.75 4.34 4.23 3cioA1 ALA 514 HB3 0.05 0.07 0.17 -0.04 1.41 1.66 3cioA1 VAL 515 H 0.05 0.35 -0.19 -0.55 8.24 7.90 3cioA1 VAL 515 HA 0.04 -0.00 0.39 -0.75 4.13 3.81 3cioA1 VAL 515 HB 0.00 0.20 0.09 -0.04 2.12 2.37 3cioA1 VAL 515 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.66 3cioA1 VAL 515 HG23 -0.00 0.06 0.02 -0.04 0.95 0.98 3cioA1 ARG 516 H 0.02 0.44 -0.31 -0.55 8.46 8.07 3cioA1 ARG 516 HA 0.01 0.06 0.42 -0.75 4.34 4.07 3cioA1 ARG 516 HB2 0.01 0.20 0.10 -0.04 1.90 2.17 3cioA1 ARG 516 HB3 0.00 -0.02 0.04 -0.04 1.80 1.79 3cioA1 ARG 516 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.59 3cioA1 ARG 516 HG3 0.01 0.11 0.01 -0.04 1.67 1.77 3cioA1 ARG 516 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 3cioA1 ARG 516 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 3cioA1 ALA 517 H 0.03 0.31 -0.34 -0.55 8.40 7.85 3cioA1 ALA 517 HA 0.04 0.03 0.48 -0.75 4.34 4.14 3cioA1 ALA 517 HB3 0.04 0.06 0.16 -0.04 1.41 1.64 3cioA1 LEU 518 H 0.05 0.24 -0.47 -0.55 8.37 7.64 3cioA1 LEU 518 HA 0.10 0.13 0.42 -0.75 4.35 4.25 3cioA1 LEU 518 HB2 0.06 -0.01 0.14 -0.04 1.64 1.79 3cioA1 LEU 518 HB3 0.04 0.14 0.01 -0.04 1.64 1.80 3cioA1 LEU 518 HG 0.09 -0.08 -0.15 -0.04 1.64 1.46 3cioA1 LEU 518 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 3cioA1 LEU 518 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 3cioA1 ARG 519 H 0.03 0.31 -0.32 -0.55 8.46 7.93 3cioA1 ARG 519 HA 0.04 0.01 0.42 -0.75 4.34 4.05 3cioA1 ARG 519 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 3cioA1 ARG 519 HB3 0.00 0.26 0.24 -0.04 1.80 2.26 3cioA1 ARG 519 HG2 -0.02 -0.01 -0.33 -0.04 1.67 1.27 3cioA1 ARG 519 HG3 0.01 -0.03 -0.05 -0.04 1.67 1.55 3cioA1 ARG 519 HD2 -0.03 0.04 -0.07 -0.04 3.22 3.12 3cioA1 ARG 519 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.02 3cioA1 THR 520 H 0.02 0.58 -0.01 -0.55 8.28 8.33 3cioA1 THR 520 HA -0.09 0.03 0.34 -0.75 4.39 3.92 3cioA1 THR 520 HB 0.06 0.09 0.14 -0.04 4.32 4.56 3cioA1 THR 520 HG23 0.11 -0.01 -0.06 -0.04 1.22 1.21 3cioA1 SER 521 H 0.10 0.32 -0.58 -0.55 8.46 7.76 3cioA1 SER 521 HA 0.25 0.02 0.51 -0.75 4.49 4.52 3cioA1 SER 521 HB2 0.17 0.11 0.19 -0.04 3.95 4.38 3cioA1 SER 521 HB3 0.11 -0.12 0.05 -0.04 3.93 3.93 3cioA1 LEU 522 H 0.14 0.53 -0.03 -0.55 8.37 8.46 3cioA1 LEU 522 HA 0.19 -0.05 0.43 -0.75 4.35 4.17 3cioA1 LEU 522 HB2 0.07 0.14 0.17 -0.04 1.64 1.98 3cioA1 LEU 522 HB3 0.05 0.02 -0.09 -0.04 1.64 1.58 3cioA1 LEU 522 HG 0.03 -0.04 -0.07 -0.04 1.64 1.52 3cioA1 LEU 522 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.86 3cioA1 LEU 522 HD23 0.12 0.01 -0.03 -0.04 0.89 0.94 3cioA1 HIS 523 H 0.08 0.62 -0.24 -0.55 8.41 8.33 3cioA1 HIS 523 HA -0.08 0.03 0.23 -0.75 4.63 4.06 3cioA1 HIS 523 HB2 -0.17 -0.01 0.01 -0.04 3.26 3.05 3cioA1 HIS 523 HB3 -0.45 0.15 0.06 -0.04 3.20 2.91 3cioA1 HIS 523 HD2 -0.85 -0.02 -0.16 -0.04 6.97 5.89 3cioA1 HIS 523 HE1 -0.08 -0.02 -0.02 -0.04 7.75 7.59 3cioA1 PHE 524 H -0.00 0.26 -0.38 -0.55 8.34 7.66 3cioA1 PHE 524 HA -0.05 0.02 0.42 -0.75 4.62 4.26 3cioA1 PHE 524 HB2 0.02 0.05 0.20 -0.04 3.15 3.38 3cioA1 PHE 524 HB3 0.00 -0.04 0.01 -0.04 3.06 2.99 3cioA1 PHE 524 HD2 0.04 0.03 0.05 -0.04 7.28 7.35 3cioA1 PHE 524 HE2 0.06 -0.05 -0.02 -0.04 7.38 7.33 3cioA1 PHE 524 HZ 0.04 -0.05 -0.01 -0.04 7.32 7.26 3cioA1 ALA 525 H 0.23 0.48 0.10 -0.55 8.40 8.66 3cioA1 ALA 525 HA 0.13 -0.05 0.36 -0.75 4.34 4.03 3cioA1 ALA 525 HB3 0.29 -0.05 0.11 -0.04 1.41 1.72 3cioA1 MET 526 H 0.07 0.87 -0.18 -0.55 8.47 8.67 3cioA1 MET 526 HA 0.02 0.02 0.45 -0.75 4.52 4.26 3cioA1 MET 526 HB2 -0.01 0.17 0.03 -0.04 2.15 2.31 3cioA1 MET 526 HB3 -0.01 -0.06 0.12 -0.04 2.03 2.03 3cioA1 MET 526 HG2 0.01 -0.01 -0.06 -0.04 2.63 2.52 3cioA1 MET 526 HG3 0.04 -0.09 -0.03 -0.04 2.56 2.44 3cioA1 MET 526 HE3 -0.01 0.02 -0.11 -0.04 2.10 1.97 3cioA1 MET 527 H 0.02 0.59 -0.26 -0.55 8.47 8.27 3cioA1 MET 527 HA -0.07 0.04 0.87 -0.75 4.52 4.60 3cioA1 MET 527 HB2 0.01 0.48 0.16 -0.04 2.15 2.76 3cioA1 MET 527 HB3 0.01 -0.09 0.09 -0.04 2.03 2.00 3cioA1 MET 527 HG2 0.02 -0.10 0.02 -0.04 2.63 2.53 3cioA1 MET 527 HG3 -0.03 -0.12 0.07 -0.04 2.56 2.44 3cioA1 MET 527 HE3 -0.26 0.02 0.08 -0.04 2.10 1.91 3cioA1 GLU 528 H -0.03 0.13 0.12 -0.55 8.60 8.27 3cioA1 GLU 528 HA -0.01 -0.10 0.41 -0.75 4.29 3.83 3cioA1 GLU 528 HB2 -0.00 0.12 -0.05 -0.04 2.09 2.12 3cioA1 GLU 528 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.04 3cioA1 GLU 528 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 3cioA1 GLU 528 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.29 3cioA1 THR 529 H -0.01 -0.09 0.03 -0.55 8.28 7.66 3cioA1 THR 529 HA 0.00 0.20 0.76 -0.75 4.39 4.60 3cioA1 THR 529 HB 0.00 -0.01 0.14 -0.04 4.32 4.40 3cioA1 THR 529 HG23 0.01 0.01 -0.28 -0.04 1.22 0.93 3cioA1 GLU 530 H -0.01 -0.18 0.10 -0.55 8.60 7.96 3cioA1 GLU 530 HA -0.02 0.01 0.38 -0.75 4.29 3.90 3cioA1 GLU 530 HB2 -0.01 0.25 0.00 -0.04 2.09 2.29 3cioA1 GLU 530 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 3cioA1 GLU 530 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3cioA1 GLU 530 HG3 -0.01 -0.05 -0.22 -0.04 2.34 2.02 3cioA1 ASN 531 H -0.01 0.63 -0.39 -0.55 8.53 8.21 3cioA1 ASN 531 HA -0.01 0.10 0.63 -0.75 4.76 4.73 3cioA1 ASN 531 HB2 -0.00 0.10 0.11 -0.04 2.88 3.04 3cioA1 ASN 531 HB3 -0.00 -0.03 0.12 -0.04 2.79 2.83 3cioA1 ASN 531 HD21 0.01 0.20 0.00 -0.04 7.03 7.20 3cioA1 ASN 531 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 3cioA1 ASN 532 H -0.01 0.19 0.16 -0.55 8.53 8.33 3cioA1 ASN 532 HA -0.01 0.24 0.92 -0.75 4.76 5.16 3cioA1 ASN 532 HB2 -0.01 0.08 0.11 -0.04 2.88 3.03 3cioA1 ASN 532 HB3 0.00 0.05 0.22 -0.04 2.79 3.01 3cioA1 ASN 532 HD21 -0.02 -0.10 0.01 -0.04 7.03 6.88 3cioA1 ASN 532 HD22 -0.02 0.07 0.09 -0.04 7.74 7.85 3cioA1 ILE 533 H -0.00 0.09 -0.06 -0.55 8.25 7.73 3cioA1 ILE 533 HA -0.01 0.20 0.94 -0.75 4.18 4.55 3cioA1 ILE 533 HB -0.00 -0.11 0.23 -0.04 1.89 1.96 3cioA1 ILE 533 HG12 0.02 0.02 -0.04 -0.04 1.49 1.44 3cioA1 ILE 533 HG13 0.01 -0.16 0.01 -0.04 1.21 1.03 3cioA1 ILE 533 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 3cioA1 ILE 533 HD13 0.02 0.10 0.05 -0.04 0.88 1.01 3cioA1 LEU 534 H -0.03 0.82 0.31 -0.55 8.37 8.93 3cioA1 LEU 534 HA -0.03 0.13 0.81 -0.75 4.35 4.50 3cioA1 LEU 534 HB2 -0.02 0.07 -0.14 -0.04 1.64 1.51 3cioA1 LEU 534 HB3 -0.03 0.00 0.05 -0.04 1.64 1.61 3cioA1 LEU 534 HG -0.05 -0.08 -0.43 -0.04 1.64 1.04 3cioA1 LEU 534 HD13 -0.06 0.01 -0.22 -0.04 0.93 0.62 3cioA1 LEU 534 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.67 3cioA1 MET 535 H -0.04 0.58 0.08 -0.55 8.47 8.54 3cioA1 MET 535 HA -0.07 0.09 0.92 -0.75 4.52 4.71 3cioA1 MET 535 HB2 -0.04 0.02 -0.01 -0.04 2.15 2.08 3cioA1 MET 535 HB3 -0.04 0.11 0.19 -0.04 2.03 2.25 3cioA1 MET 535 HG2 -0.04 -0.07 -0.38 -0.04 2.63 2.10 3cioA1 MET 535 HG3 -0.05 0.01 -0.07 -0.04 2.56 2.41 3cioA1 MET 535 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.94 3cioA1 ILE 536 H -0.07 0.80 0.38 -0.55 8.25 8.82 3cioA1 ILE 536 HA -0.04 0.27 1.07 -0.75 4.18 4.73 3cioA1 ILE 536 HB -0.03 -0.09 0.04 -0.04 1.89 1.77 3cioA1 ILE 536 HG12 -0.04 0.05 -0.30 -0.04 1.49 1.16 3cioA1 ILE 536 HG13 -0.01 -0.07 -0.13 -0.04 1.21 0.97 3cioA1 ILE 536 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 3cioA1 ILE 536 HD13 -0.03 0.03 -0.12 -0.04 0.88 0.72 3cioA1 THR 537 H -0.01 0.70 0.40 -0.55 8.28 8.81 3cioA1 THR 537 HA -0.00 0.15 0.68 -0.75 4.39 4.46 3cioA1 THR 537 HB -0.01 0.04 -0.17 -0.04 4.32 4.14 3cioA1 THR 537 HG23 -0.02 0.00 -0.25 -0.04 1.22 0.92 3cioA1 GLY 538 H 0.01 0.24 0.08 -0.55 8.43 8.22 3cioA1 GLY 538 HA2 0.02 0.09 1.10 -0.51 4.01 4.71 3cioA1 GLY 538 HA3 0.03 0.02 0.38 -0.51 4.01 3.94 3cioA1 ALA 539 H 0.02 0.30 0.17 -0.55 8.40 8.34 3cioA1 ALA 539 HA 0.01 0.08 0.51 -0.75 4.34 4.19 3cioA1 ALA 539 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 3cioA1 THR 540 H 0.02 0.09 0.06 -0.55 8.28 7.90 3cioA1 THR 540 HA 0.02 0.21 0.77 -0.75 4.39 4.64 3cioA1 THR 540 HB 0.02 0.10 0.11 -0.04 4.32 4.52 3cioA1 THR 540 HG23 0.02 -0.00 -0.19 -0.04 1.22 1.00 3cioA1 PRO 541 HA 0.05 -0.05 0.52 -0.51 4.44 4.45 3cioA1 PRO 541 HB2 0.03 0.08 0.03 -0.04 2.28 2.38 3cioA1 PRO 541 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 3cioA1 PRO 541 HG2 0.02 0.12 0.06 -0.04 2.03 2.19 3cioA1 PRO 541 HG3 0.03 0.02 0.02 -0.04 2.03 2.06 3cioA1 PRO 541 HD2 0.02 0.17 0.17 -0.04 3.68 4.00 3cioA1 PRO 541 HD3 0.02 0.16 0.10 -0.04 3.65 3.90 3cioA1 ASP 542 H 0.06 0.07 0.18 -0.55 8.40 8.17 3cioA1 ASP 542 HA 0.06 -0.07 0.37 -0.75 4.63 4.23 3cioA1 ASP 542 HB2 0.04 -0.01 -0.25 -0.04 2.71 2.45 3cioA1 ASP 542 HB3 0.05 0.16 0.24 -0.04 2.70 3.10 3cioA1 SER 543 H 0.07 -0.01 0.03 -0.55 8.46 8.01 3cioA1 SER 543 HA 0.06 0.22 0.65 -0.75 4.49 4.67 3cioA1 SER 543 HB2 0.06 0.08 -0.05 -0.04 3.95 4.00 3cioA1 SER 543 HB3 0.05 0.09 0.03 -0.04 3.93 4.05 3cioA1 GLY 544 H 0.10 -0.01 -0.04 -0.55 8.43 7.93 3cioA1 GLY 544 HA2 0.14 0.03 0.25 -0.51 4.01 3.92 3cioA1 GLY 544 HA3 0.12 0.24 0.46 -0.51 4.01 4.32 3cioA1 LYS 545 H 0.11 0.02 -0.13 -0.55 8.42 7.87 3cioA1 LYS 545 HA 0.10 0.18 0.28 -0.75 4.32 4.13 3cioA1 LYS 545 HB2 0.05 0.12 -0.14 -0.04 1.87 1.86 3cioA1 LYS 545 HB3 0.06 0.06 -0.09 -0.04 1.79 1.77 3cioA1 LYS 545 HG2 0.07 -0.13 0.01 -0.04 1.46 1.38 3cioA1 LYS 545 HG3 0.06 -0.01 -0.21 -0.04 1.46 1.27 3cioA1 LYS 545 HD2 0.02 0.09 -0.17 -0.04 1.69 1.59 3cioA1 LYS 545 HD3 0.03 -0.07 -0.12 -0.04 1.68 1.48 3cioA1 LYS 545 HE2 0.03 -0.13 -0.15 -0.04 2.99 2.71 3cioA1 LYS 545 HE3 0.02 0.66 -0.09 -0.04 2.99 3.54 3cioA1 THR 546 H 0.12 0.05 -0.16 -0.55 8.28 7.74 3cioA1 THR 546 HA 0.11 0.13 0.38 -0.75 4.39 4.25 3cioA1 THR 546 HB 0.11 0.03 -0.03 -0.04 4.32 4.38 3cioA1 THR 546 HG23 -0.21 0.02 -0.05 -0.04 1.22 0.94 3cioA1 PHE 547 H 0.24 0.06 -0.48 -0.55 8.34 7.60 3cioA1 PHE 547 HA 0.03 0.10 0.40 -0.75 4.62 4.39 3cioA1 PHE 547 HB2 0.04 -0.01 0.04 -0.04 3.15 3.17 3cioA1 PHE 547 HB3 0.04 0.18 0.11 -0.04 3.06 3.35 3cioA1 PHE 547 HD2 0.00 0.03 -0.08 -0.04 7.28 7.20 3cioA1 PHE 547 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.25 3cioA1 PHE 547 HZ -0.00 -0.03 -0.14 -0.04 7.32 7.11 3cioA1 VAL 548 H 0.16 0.39 -0.12 -0.55 8.24 8.12 3cioA1 VAL 548 HA -0.22 0.06 0.32 -0.75 4.13 3.55 3cioA1 VAL 548 HB 0.07 0.04 0.06 -0.04 2.12 2.24 3cioA1 VAL 548 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 3cioA1 VAL 548 HG23 0.20 0.06 -0.05 -0.04 0.95 1.12 3cioA1 SER 549 H 0.05 0.55 -0.18 -0.55 8.46 8.33 3cioA1 SER 549 HA 0.04 0.10 0.32 -0.75 4.49 4.20 3cioA1 SER 549 HB2 0.24 0.01 -0.10 -0.04 3.95 4.07 3cioA1 SER 549 HB3 0.08 0.02 -0.00 -0.04 3.93 3.98 3cioA1 SER 550 H 0.07 0.53 -0.13 -0.55 8.46 8.38 3cioA1 SER 550 HA -0.01 0.04 0.37 -0.75 4.49 4.14 3cioA1 SER 550 HB2 0.52 -0.02 0.01 -0.04 3.95 4.42 3cioA1 SER 550 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 3cioA1 THR 551 H -0.27 0.53 -0.31 -0.55 8.28 7.68 3cioA1 THR 551 HA -0.17 -0.02 0.42 -0.75 4.39 3.86 3cioA1 THR 551 HB -0.47 0.13 0.08 -0.04 4.32 4.01 3cioA1 THR 551 HG23 -0.15 -0.02 -0.11 -0.04 1.22 0.90 3cioA1 LEU 552 H -0.10 0.49 -0.21 -0.55 8.37 8.00 3cioA1 LEU 552 HA -0.04 0.03 0.39 -0.75 4.35 3.98 3cioA1 LEU 552 HB2 -0.03 0.06 0.07 -0.04 1.64 1.70 3cioA1 LEU 552 HB3 -0.02 0.09 0.11 -0.04 1.64 1.78 3cioA1 LEU 552 HG -0.02 0.01 -0.24 -0.04 1.64 1.35 3cioA1 LEU 552 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 3cioA1 LEU 552 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 3cioA1 ALA 553 H -0.10 0.54 -0.17 -0.55 8.40 8.12 3cioA1 ALA 553 HA -0.22 0.03 0.32 -0.75 4.34 3.72 3cioA1 ALA 553 HB3 -0.81 0.02 -0.00 -0.04 1.41 0.58 3cioA1 ALA 554 H -0.01 0.37 -0.26 -0.55 8.40 7.95 3cioA1 ALA 554 HA 0.30 0.16 0.38 -0.75 4.34 4.42 3cioA1 ALA 554 HB3 0.49 0.00 0.07 -0.04 1.41 1.93 3cioA1 VAL 555 H 0.02 0.50 -0.18 -0.55 8.24 8.03 3cioA1 VAL 555 HA 0.04 0.04 0.39 -0.75 4.13 3.85 3cioA1 VAL 555 HB -0.01 0.05 0.14 -0.04 2.12 2.26 3cioA1 VAL 555 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 3cioA1 VAL 555 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 3cioA1 ILE 556 H -0.01 0.66 -0.10 -0.55 8.25 8.24 3cioA1 ILE 556 HA 0.00 0.04 0.42 -0.75 4.18 3.89 3cioA1 ILE 556 HB -0.03 0.05 0.06 -0.04 1.89 1.93 3cioA1 ILE 556 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 3cioA1 ILE 556 HG13 -0.01 0.03 -0.01 -0.04 1.21 1.18 3cioA1 ILE 556 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.65 3cioA1 ILE 556 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 3cioA1 ALA 557 H 0.01 0.63 -0.07 -0.55 8.40 8.42 3cioA1 ALA 557 HA 0.07 0.16 0.47 -0.75 4.34 4.29 3cioA1 ALA 557 HB3 0.14 0.03 0.10 -0.04 1.41 1.64 3cioA1 GLN 558 H 0.07 0.55 -0.26 -0.55 8.47 8.28 3cioA1 GLN 558 HA 0.05 -0.01 0.42 -0.75 4.36 4.06 3cioA1 GLN 558 HB2 0.07 0.09 0.15 -0.04 2.15 2.42 3cioA1 GLN 558 HB3 0.04 0.18 0.12 -0.04 2.02 2.32 3cioA1 GLN 558 HG2 0.03 -0.06 0.01 -0.04 2.40 2.34 3cioA1 GLN 558 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.30 3cioA1 GLN 558 HE21 0.02 -0.03 0.05 -0.04 6.97 6.96 3cioA1 GLN 558 HE22 0.02 -0.03 0.05 -0.04 7.69 7.68 3cioA1 SER 559 H 0.02 0.45 -0.62 -0.55 8.46 7.77 3cioA1 SER 559 HA 0.01 0.02 0.49 -0.75 4.49 4.25 3cioA1 SER 559 HB2 0.01 0.12 0.04 -0.04 3.95 4.07 3cioA1 SER 559 HB3 -0.01 -0.10 0.15 -0.04 3.93 3.93 3cioA1 ASP 560 H 0.03 0.45 -0.52 -0.55 8.40 7.81 3cioA1 ASP 560 HA 0.03 0.01 0.31 -0.75 4.63 4.22 3cioA1 ASP 560 HB2 0.01 0.35 0.32 -0.04 2.71 3.35 3cioA1 ASP 560 HB3 0.01 -0.11 0.29 -0.04 2.70 2.85 3cioA1 GLN 561 H 0.04 0.40 0.15 -0.55 8.47 8.52 3cioA1 GLN 561 HA 0.03 0.13 0.84 -0.75 4.36 4.61 3cioA1 GLN 561 HB2 0.03 0.17 -0.21 -0.04 2.15 2.10 3cioA1 GLN 561 HB3 0.04 -0.10 -0.34 -0.04 2.02 1.58 3cioA1 GLN 561 HG2 0.03 -0.02 -0.14 -0.04 2.40 2.23 3cioA1 GLN 561 HG3 0.03 -0.09 -0.05 -0.04 2.39 2.25 3cioA1 GLN 561 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 3cioA1 GLN 561 HE22 0.02 -0.05 0.04 -0.04 7.69 7.65 3cioA1 LYS 562 H 0.06 0.14 0.15 -0.55 8.42 8.22 3cioA1 LYS 562 HA 0.16 0.17 0.76 -0.75 4.32 4.64 3cioA1 LYS 562 HB2 0.06 -0.19 0.30 -0.04 1.87 2.00 3cioA1 LYS 562 HB3 0.15 0.08 0.12 -0.04 1.79 2.09 3cioA1 LYS 562 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 3cioA1 LYS 562 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 3cioA1 LYS 562 HD2 -0.13 0.10 0.08 -0.04 1.69 1.70 3cioA1 LYS 562 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.58 3cioA1 LYS 562 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.90 3cioA1 LYS 562 HE3 -0.08 -0.09 -0.02 -0.04 2.99 2.76 3cioA1 VAL 563 H 0.21 0.25 0.30 -0.55 8.24 8.45 3cioA1 VAL 563 HA 0.10 0.39 1.28 -0.75 4.13 5.15 3cioA1 VAL 563 HB -0.02 0.06 0.05 -0.04 2.12 2.16 3cioA1 VAL 563 HG13 0.03 0.04 -0.27 -0.04 0.97 0.73 3cioA1 VAL 563 HG23 -0.10 -0.03 -0.17 -0.04 0.95 0.61 3cioA1 LEU 564 H -0.15 0.58 0.40 -0.55 8.37 8.66 3cioA1 LEU 564 HA -0.24 0.20 0.90 -0.75 4.35 4.46 3cioA1 LEU 564 HB2 -2.12 0.04 -0.10 -0.04 1.64 -0.58 3cioA1 LEU 564 HB3 -0.42 -0.04 0.09 -0.04 1.64 1.23 3cioA1 LEU 564 HG -0.47 0.01 -0.13 -0.04 1.64 1.01 3cioA1 LEU 564 HD13 -0.06 -0.02 -0.24 -0.04 0.93 0.57 3cioA1 LEU 564 HD23 -0.09 -0.00 -0.23 -0.04 0.89 0.53 3cioA1 PHE 565 H 0.17 0.73 0.31 -0.55 8.34 8.99 3cioA1 PHE 565 HA -0.05 0.27 1.08 -0.75 4.62 5.17 3cioA1 PHE 565 HB2 -0.13 0.02 -0.06 -0.04 3.15 2.93 3cioA1 PHE 565 HB3 0.16 0.04 0.15 -0.04 3.06 3.37 3cioA1 PHE 565 HD2 0.05 -0.00 -0.22 -0.04 7.28 7.06 3cioA1 PHE 565 HE2 0.10 -0.13 -0.22 -0.04 7.38 7.10 3cioA1 PHE 565 HZ 0.04 -0.13 -0.07 -0.04 7.32 7.11 3cioA1 ILE 566 H -0.42 0.83 0.37 -0.55 8.25 8.49 3cioA1 ILE 566 HA -0.01 0.25 1.33 -0.75 4.18 5.00 3cioA1 ILE 566 HB -0.03 0.04 0.02 -0.04 1.89 1.87 3cioA1 ILE 566 HG12 -0.11 -0.07 -0.10 -0.04 1.49 1.17 3cioA1 ILE 566 HG13 -0.07 -0.03 -0.60 -0.04 1.21 0.47 3cioA1 ILE 566 HG23 -0.07 0.03 -0.26 -0.04 0.93 0.59 3cioA1 ILE 566 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 3cioA1 ASP 567 H 0.05 0.67 0.20 -0.55 8.40 8.77 3cioA1 ASP 567 HA -0.11 0.07 0.80 -0.75 4.63 4.64 3cioA1 ASP 567 HB2 0.28 0.04 0.09 -0.04 2.71 3.09 3cioA1 ASP 567 HB3 0.09 -0.03 0.18 -0.04 2.70 2.89 3cioA1 ALA 568 H -0.09 0.66 0.26 -0.55 8.40 8.68 3cioA1 ALA 568 HA -0.01 0.14 0.54 -0.75 4.34 4.26 3cioA1 ALA 568 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.36 3cioA1 ASP 569 H -0.01 0.07 -0.38 -0.55 8.40 7.53 3cioA1 ASP 569 HA 0.01 0.14 0.65 -0.75 4.63 4.67 3cioA1 ASP 569 HB2 0.01 0.08 -0.08 -0.04 2.71 2.67 3cioA1 ASP 569 HB3 0.02 -0.09 0.13 -0.04 2.70 2.72 3cioA1 LEU 570 H 0.01 0.44 -0.04 -0.55 8.37 8.24 3cioA1 LEU 570 HA 0.01 0.10 0.30 -0.75 4.35 4.01 3cioA1 LEU 570 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 3cioA1 LEU 570 HB3 0.01 0.06 0.08 -0.04 1.64 1.75 3cioA1 LEU 570 HG 0.01 0.09 -0.00 -0.04 1.64 1.69 3cioA1 LEU 570 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 3cioA1 LEU 570 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 3cioA1 ARG 571 H 0.02 -0.12 -0.43 -0.55 8.46 7.38 3cioA1 ARG 571 HA 0.02 0.29 0.93 -0.75 4.34 4.82 3cioA1 ARG 571 HB2 0.02 -0.11 0.06 -0.04 1.90 1.84 3cioA1 ARG 571 HB3 0.02 0.08 0.01 -0.04 1.80 1.87 3cioA1 ARG 571 HG2 0.01 0.14 -0.03 -0.04 1.67 1.75 3cioA1 ARG 571 HG3 0.01 -0.13 -0.10 -0.04 1.67 1.41 3cioA1 ARG 571 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 3cioA1 ARG 571 HD3 0.01 0.07 -0.00 -0.04 3.22 3.26 3cioA1 ARG 572 H 0.04 -0.09 -0.06 -0.55 8.46 7.81 3cioA1 ARG 572 HA 0.08 0.36 0.98 -0.75 4.34 5.01 3cioA1 ARG 572 HB2 0.08 -0.09 0.03 -0.04 1.90 1.88 3cioA1 ARG 572 HB3 0.09 0.01 0.15 -0.04 1.80 2.01 3cioA1 ARG 572 HG2 0.04 0.21 -0.32 -0.04 1.67 1.56 3cioA1 ARG 572 HG3 0.04 -0.09 -0.20 -0.04 1.67 1.38 3cioA1 ARG 572 HD2 0.03 0.05 -0.04 -0.04 3.22 3.22 3cioA1 ARG 572 HD3 0.04 -0.08 -0.01 -0.04 3.22 3.13 3cioA1 GLY 573 H 0.06 0.50 0.03 -0.55 8.43 8.47 3cioA1 GLY 573 HA2 0.01 -0.04 0.56 -0.51 4.01 4.02 3cioA1 GLY 573 HA3 0.04 0.03 0.37 -0.51 4.01 3.94 3cioA1 TYR 574 H -0.41 0.07 0.21 -0.55 8.29 7.61 3cioA1 TYR 574 HA 0.12 0.27 0.89 -0.75 4.56 5.08 3cioA1 TYR 574 HB2 -0.13 0.01 0.18 -0.04 3.06 3.09 3cioA1 TYR 574 HB3 -0.00 0.18 -0.09 -0.04 2.98 3.02 3cioA1 TYR 574 HD2 -0.07 0.09 -0.02 -0.04 7.15 7.11 3cioA1 TYR 574 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.75 3cioA1 SER 575 H -0.17 0.11 0.07 -0.55 8.46 7.92 3cioA1 SER 575 HA -0.55 0.10 0.43 -0.75 4.49 3.71 3cioA1 SER 575 HB2 -0.40 0.11 0.03 -0.04 3.95 3.65 3cioA1 SER 575 HB3 -0.20 -0.01 0.09 -0.04 3.93 3.77 3cioA1 HIS 576 H 0.30 0.06 -0.47 -0.55 8.41 7.76 3cioA1 HIS 576 HA 0.02 0.12 0.35 -0.75 4.63 4.37 3cioA1 HIS 576 HB2 0.02 0.30 -0.15 -0.04 3.26 3.39 3cioA1 HIS 576 HB3 0.03 -0.09 -0.05 -0.04 3.20 3.05 3cioA1 HIS 576 HD2 0.01 0.05 -0.13 -0.04 6.97 6.86 3cioA1 HIS 576 HE1 0.05 0.21 0.11 -0.04 7.75 8.08 3cioA1 ASN 577 H -0.57 0.23 -0.22 -0.55 8.53 7.42 3cioA1 ASN 577 HA -0.18 0.12 0.49 -0.75 4.76 4.43 3cioA1 ASN 577 HB2 -0.16 0.16 0.20 -0.04 2.88 3.05 3cioA1 ASN 577 HB3 -0.13 0.05 0.01 -0.04 2.79 2.68 3cioA1 ASN 577 HD21 -0.17 0.03 0.02 -0.04 7.03 6.87 3cioA1 ASN 577 HD22 -0.17 -0.01 0.09 -0.04 7.74 7.60 3cioA1 LEU 578 H -0.23 0.15 -0.10 -0.55 8.37 7.64 3cioA1 LEU 578 HA -0.09 0.16 0.40 -0.75 4.35 4.06 3cioA1 LEU 578 HB2 -0.12 -0.06 0.06 -0.04 1.64 1.48 3cioA1 LEU 578 HB3 -0.79 -0.01 0.09 -0.04 1.64 0.90 3cioA1 LEU 578 HG 0.01 0.10 0.04 -0.04 1.64 1.74 3cioA1 LEU 578 HD13 -0.07 -0.04 -0.06 -0.04 0.93 0.72 3cioA1 LEU 578 HD23 -0.19 0.00 -0.26 -0.04 0.89 0.41 3cioA1 PHE 579 H -0.47 0.45 -0.25 -0.55 8.34 7.52 3cioA1 PHE 579 HA -1.00 0.10 0.55 -0.75 4.62 3.51 3cioA1 PHE 579 HB2 -0.38 0.02 -0.03 -0.04 3.15 2.72 3cioA1 PHE 579 HB3 -0.94 -0.05 0.03 -0.04 3.06 2.06 3cioA1 PHE 579 HD2 -1.13 0.01 -0.16 -0.04 7.28 5.96 3cioA1 PHE 579 HE2 -0.33 -0.04 -0.10 -0.04 7.38 6.87 3cioA1 PHE 579 HZ -0.77 -0.04 -0.05 -0.04 7.32 6.42 3cioA1 THR 580 H -0.08 0.14 -0.82 -0.55 8.28 6.98 3cioA1 THR 580 HA 0.00 0.04 0.35 -0.75 4.39 4.03 3cioA1 THR 580 HB 0.08 0.02 0.04 -0.04 4.32 4.43 3cioA1 THR 580 HG23 0.04 -0.04 0.08 -0.04 1.22 1.25 3cioA1 VAL 581 H 0.06 0.55 0.05 -0.55 8.24 8.35 3cioA1 VAL 581 HA 0.06 0.15 0.81 -0.75 4.13 4.40 3cioA1 VAL 581 HB 0.06 0.10 -0.22 -0.04 2.12 2.01 3cioA1 VAL 581 HG13 0.11 0.02 -0.18 -0.04 0.97 0.88 3cioA1 VAL 581 HG23 0.05 -0.01 0.05 -0.04 0.95 1.00 3cioA1 SER 582 H 0.05 0.14 0.12 -0.55 8.46 8.23 3cioA1 SER 582 HA 0.04 0.09 0.46 -0.75 4.49 4.33 3cioA1 SER 582 HB2 0.02 0.09 0.11 -0.04 3.95 4.13 3cioA1 SER 582 HB3 0.03 0.07 0.12 -0.04 3.93 4.10 3cioA1 ASN 583 H -0.01 0.16 0.13 -0.55 8.53 8.26 3cioA1 ASN 583 HA -0.07 0.18 0.75 -0.75 4.76 4.86 3cioA1 ASN 583 HB2 -0.23 0.04 -0.09 -0.04 2.88 2.56 3cioA1 ASN 583 HB3 -0.15 0.07 -0.03 -0.04 2.79 2.64 3cioA1 ASN 583 HD21 -0.33 0.23 -0.05 -0.04 7.03 6.84 3cioA1 ASN 583 HD22 -0.32 0.04 -0.08 -0.04 7.74 7.34 3cioA1 GLU 584 H -0.09 0.06 -0.07 -0.55 8.60 7.95 3cioA1 GLU 584 HA -0.16 0.08 0.36 -0.75 4.29 3.82 3cioA1 GLU 584 HB2 -0.18 -0.05 0.11 -0.04 2.09 1.93 3cioA1 GLU 584 HB3 -0.53 0.06 0.01 -0.04 1.99 1.49 3cioA1 GLU 584 HG2 -0.43 0.03 -0.04 -0.04 2.34 1.86 3cioA1 GLU 584 HG3 -0.17 -0.00 0.03 -0.04 2.34 2.15 3cioA1 HIS 585 H -0.08 0.15 -0.23 -0.55 8.41 7.70 3cioA1 HIS 585 HA 0.00 0.11 0.87 -0.75 4.63 4.86 3cioA1 HIS 585 HB2 0.00 0.11 0.10 -0.04 3.26 3.43 3cioA1 HIS 585 HB3 0.00 0.02 -0.13 -0.04 3.20 3.05 3cioA1 HIS 585 HD2 0.00 0.04 -0.03 -0.04 6.97 6.94 3cioA1 HIS 585 HE1 -0.00 0.02 -0.09 -0.04 7.75 7.64 3cioA1 GLY 586 H 0.07 0.07 0.01 -0.55 8.43 8.03 3cioA1 GLY 586 HA2 0.04 0.31 0.72 -0.51 4.01 4.57 3cioA1 GLY 586 HA3 0.02 -0.09 -0.13 -0.51 4.01 3.29 3cioA1 LEU 587 H 0.03 0.76 0.06 -0.55 8.37 8.67 3cioA1 LEU 587 HA 0.07 0.02 0.29 -0.75 4.35 3.98 3cioA1 LEU 587 HB2 0.03 0.11 0.05 -0.04 1.64 1.78 3cioA1 LEU 587 HB3 0.03 0.06 0.15 -0.04 1.64 1.83 3cioA1 LEU 587 HG 0.05 -0.02 -0.16 -0.04 1.64 1.47 3cioA1 LEU 587 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 3cioA1 LEU 587 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 3cioA1 SER 588 H 0.03 0.60 -0.04 -0.55 8.46 8.50 3cioA1 SER 588 HA 0.03 0.04 0.39 -0.75 4.49 4.21 3cioA1 SER 588 HB2 0.01 -0.02 0.03 -0.04 3.95 3.94 3cioA1 SER 588 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 3cioA1 GLU 589 H 0.06 0.10 -0.19 -0.55 8.60 8.02 3cioA1 GLU 589 HA 0.04 0.09 0.43 -0.75 4.29 4.10 3cioA1 GLU 589 HB2 0.10 0.05 0.14 -0.04 2.09 2.34 3cioA1 GLU 589 HB3 0.10 -0.02 -0.03 -0.04 1.99 2.00 3cioA1 GLU 589 HG2 0.16 0.12 0.12 -0.04 2.34 2.70 3cioA1 GLU 589 HG3 0.06 0.03 0.07 -0.04 2.34 2.47 3cioA1 TYR 590 H 0.17 0.36 -0.22 -0.55 8.29 8.05 3cioA1 TYR 590 HA -0.03 0.24 0.45 -0.75 4.56 4.46 3cioA1 TYR 590 HB2 -0.03 0.01 -0.07 -0.04 3.06 2.93 3cioA1 TYR 590 HB3 -0.02 0.09 0.10 -0.04 2.98 3.11 3cioA1 TYR 590 HD2 -0.05 0.15 -0.12 -0.04 7.15 7.09 3cioA1 TYR 590 HE2 -0.07 0.03 -0.06 -0.04 6.85 6.71 3cioA1 LEU 591 H 0.11 0.55 0.02 -0.55 8.37 8.51 3cioA1 LEU 591 HA -0.26 -0.03 0.31 -0.75 4.35 3.61 3cioA1 LEU 591 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 3cioA1 LEU 591 HB3 -0.02 0.07 0.05 -0.04 1.64 1.69 3cioA1 LEU 591 HG 0.15 0.23 0.07 -0.04 1.64 2.05 3cioA1 LEU 591 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 3cioA1 LEU 591 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 3cioA1 ALA 592 H -0.03 0.32 -0.54 -0.55 8.40 7.60 3cioA1 ALA 592 HA -0.05 0.04 0.51 -0.75 4.34 4.09 3cioA1 ALA 592 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.46 3cioA1 GLY 593 H -0.13 0.57 -0.39 -0.55 8.43 7.93 3cioA1 GLY 593 HA2 -0.15 0.02 0.27 -0.51 4.01 3.64 3cioA1 GLY 593 HA3 -0.08 0.09 0.61 -0.51 4.01 4.12 3cioA1 LYS 594 H -0.03 0.29 -0.09 -0.55 8.42 8.04 3cioA1 LYS 594 HA -0.02 0.09 0.51 -0.75 4.32 4.15 3cioA1 LYS 594 HB2 0.02 -0.06 0.10 -0.04 1.87 1.90 3cioA1 LYS 594 HB3 0.02 -0.04 0.03 -0.04 1.79 1.75 3cioA1 LYS 594 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.44 3cioA1 LYS 594 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 3cioA1 LYS 594 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 3cioA1 LYS 594 HD3 -0.02 0.02 -0.33 -0.04 1.68 1.31 3cioA1 LYS 594 HE2 -0.02 0.08 -0.06 -0.04 2.99 2.96 3cioA1 LYS 594 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 3cioA1 ASP 595 H 0.02 0.27 -0.28 -0.55 8.40 7.87 3cioA1 ASP 595 HA -0.04 0.22 0.99 -0.75 4.63 5.04 3cioA1 ASP 595 HB2 0.05 -0.12 -0.21 -0.04 2.71 2.39 3cioA1 ASP 595 HB3 -0.05 0.10 -0.20 -0.04 2.70 2.51 3cioA1 GLU 596 H -0.04 0.13 0.07 -0.55 8.60 8.21 3cioA1 GLU 596 HA 0.05 0.14 0.41 -0.75 4.29 4.14 3cioA1 GLU 596 HB2 -0.06 -0.03 0.04 -0.04 2.09 2.00 3cioA1 GLU 596 HB3 -0.06 -0.06 0.03 -0.04 1.99 1.87 3cioA1 GLU 596 HG2 -0.03 0.06 0.02 -0.04 2.34 2.34 3cioA1 GLU 596 HG3 -0.04 0.02 0.01 -0.04 2.34 2.30 3cioA1 LEU 597 H -0.02 0.17 0.11 -0.55 8.37 8.08 3cioA1 LEU 597 HA -0.42 0.11 0.27 -0.75 4.35 3.55 3cioA1 LEU 597 HB2 -0.34 0.04 0.09 -0.04 1.64 1.39 3cioA1 LEU 597 HB3 -0.51 -0.02 0.09 -0.04 1.64 1.16 3cioA1 LEU 597 HG -0.77 0.02 -0.22 -0.04 1.64 0.63 3cioA1 LEU 597 HD13 -0.77 -0.00 -0.06 -0.04 0.93 0.06 3cioA1 LEU 597 HD23 -0.85 0.02 -0.06 -0.04 0.89 -0.04 3cioA1 ASN 598 H -0.22 0.11 -0.10 -0.55 8.53 7.77 3cioA1 ASN 598 HA -0.16 0.11 0.33 -0.75 4.76 4.29 3cioA1 ASN 598 HB2 -0.07 0.07 0.05 -0.04 2.88 2.90 3cioA1 ASN 598 HB3 -0.14 0.02 0.07 -0.04 2.79 2.70 3cioA1 ASN 598 HD21 -0.06 0.00 -0.04 -0.04 7.03 6.89 3cioA1 ASN 598 HD22 -0.06 0.05 -0.02 -0.04 7.74 7.66 3cioA1 LYS 599 H -0.11 0.21 -0.74 -0.55 8.42 7.23 3cioA1 LYS 599 HA -0.06 0.14 0.56 -0.75 4.32 4.20 3cioA1 LYS 599 HB2 -0.10 -0.10 -0.02 -0.04 1.87 1.60 3cioA1 LYS 599 HB3 -0.13 0.10 -0.07 -0.04 1.79 1.65 3cioA1 LYS 599 HG2 -0.27 -0.03 -0.01 -0.04 1.46 1.10 3cioA1 LYS 599 HG3 -0.30 -0.01 -0.00 -0.04 1.46 1.10 3cioA1 LYS 599 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.54 3cioA1 LYS 599 HD3 -0.06 0.08 0.07 -0.04 1.68 1.72 3cioA1 LYS 599 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 3cioA1 LYS 599 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 3cioA1 VAL 600 H -0.10 0.49 -0.19 -0.55 8.24 7.90 3cioA1 VAL 600 HA 0.03 0.21 0.73 -0.75 4.13 4.36 3cioA1 VAL 600 HB -0.01 -0.14 -0.15 -0.04 2.12 1.78 3cioA1 VAL 600 HG13 0.04 -0.02 -0.33 -0.04 0.97 0.62 3cioA1 VAL 600 HG23 -0.20 0.04 -0.12 -0.04 0.95 0.62 3cioA1 ILE 601 H -0.05 0.21 -0.24 -0.55 8.25 7.62 3cioA1 ILE 601 HA 0.02 0.17 0.84 -0.75 4.18 4.46 3cioA1 ILE 601 HB 0.02 0.01 0.08 -0.04 1.89 1.96 3cioA1 ILE 601 HG12 -0.03 -0.02 -0.17 -0.04 1.49 1.23 3cioA1 ILE 601 HG13 -0.14 0.14 -0.12 -0.04 1.21 1.06 3cioA1 ILE 601 HG23 0.16 -0.01 -0.16 -0.04 0.93 0.88 3cioA1 ILE 601 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 3cioA1 GLN 602 H 0.05 0.63 0.35 -0.55 8.47 8.95 3cioA1 GLN 602 HA 0.07 0.22 0.88 -0.75 4.36 4.78 3cioA1 GLN 602 HB2 0.05 -0.04 0.10 -0.04 2.15 2.22 3cioA1 GLN 602 HB3 0.05 0.05 0.03 -0.04 2.02 2.11 3cioA1 GLN 602 HG2 0.05 0.09 -0.13 -0.04 2.40 2.37 3cioA1 GLN 602 HG3 0.04 -0.02 -0.03 -0.04 2.39 2.35 3cioA1 GLN 602 HE21 0.05 0.29 0.03 -0.04 6.97 7.31 3cioA1 GLN 602 HE22 0.06 -0.14 -0.01 -0.04 7.69 7.56 3cioA1 HIS 603 H 0.11 0.19 0.18 -0.55 8.41 8.34 3cioA1 HIS 603 HA -0.04 0.17 1.00 -0.75 4.63 5.00 3cioA1 HIS 603 HB2 -0.00 0.04 -0.09 -0.04 3.26 3.17 3cioA1 HIS 603 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.17 3cioA1 HIS 603 HD2 -0.09 -0.09 -0.23 -0.04 6.97 6.52 3cioA1 HIS 603 HE1 -0.05 0.11 -0.31 -0.04 7.75 7.45 3cioA1 PHE 604 H -0.60 0.86 0.27 -0.55 8.34 8.31 3cioA1 PHE 604 HA -0.45 0.16 0.80 -0.75 4.62 4.38 3cioA1 PHE 604 HB2 -1.02 -0.00 0.03 -0.04 3.15 2.11 3cioA1 PHE 604 HB3 -1.55 0.07 0.22 -0.04 3.06 1.76 3cioA1 PHE 604 HD2 -1.10 0.10 0.04 -0.04 7.28 6.28 3cioA1 PHE 604 HE2 -1.07 0.09 -0.04 -0.04 7.38 6.33 3cioA1 PHE 604 HZ -0.46 0.07 -0.06 -0.04 7.32 6.83 3cioA1 GLY 605 H -0.22 0.31 0.09 -0.55 8.43 8.07 3cioA1 GLY 605 HA2 -0.17 0.08 0.28 -0.51 4.01 3.70 3cioA1 GLY 605 HA3 -0.20 0.07 0.31 -0.51 4.01 3.69 3cioA1 LYS 606 H -0.78 0.10 -0.07 -0.55 8.42 7.12 3cioA1 LYS 606 HA -0.33 0.12 0.37 -0.75 4.32 3.72 3cioA1 LYS 606 HB2 -0.35 0.01 0.08 -0.04 1.87 1.57 3cioA1 LYS 606 HB3 -0.82 -0.03 -0.03 -0.04 1.79 0.86 3cioA1 LYS 606 HG2 -0.06 -0.02 -0.02 -0.04 1.46 1.32 3cioA1 LYS 606 HG3 -0.09 0.04 0.02 -0.04 1.46 1.40 3cioA1 LYS 606 HD2 0.05 0.07 -0.04 -0.04 1.69 1.73 3cioA1 LYS 606 HD3 0.16 -0.05 -0.04 -0.04 1.68 1.71 3cioA1 LYS 606 HE2 0.16 -0.05 -0.03 -0.04 2.99 3.03 3cioA1 LYS 606 HE3 0.07 0.07 -0.05 -0.04 2.99 3.04 3cioA1 GLY 607 H -2.26 0.05 -0.33 -0.55 8.43 5.34 3cioA1 GLY 607 HA2 -0.22 0.09 0.59 -0.51 4.01 3.96 3cioA1 GLY 607 HA3 -0.66 -0.09 0.24 -0.51 4.01 2.98 3cioA1 GLY 608 H -0.72 0.48 -0.03 -0.55 8.43 7.61 3cioA1 GLY 608 HA2 -0.08 -0.00 0.27 -0.51 4.01 3.70 3cioA1 GLY 608 HA3 -0.02 0.13 0.51 -0.51 4.01 4.12 3cioA1 PHE 609 H -0.78 0.15 0.02 -0.55 8.34 7.18 3cioA1 PHE 609 HA 0.06 0.22 0.78 -0.75 4.62 4.92 3cioA1 PHE 609 HB2 -0.00 0.13 0.06 -0.04 3.15 3.30 3cioA1 PHE 609 HB3 0.00 0.15 -0.14 -0.04 3.06 3.03 3cioA1 PHE 609 HD2 -0.08 0.27 -0.43 -0.04 7.28 7.00 3cioA1 PHE 609 HE2 -0.34 -0.04 -0.10 -0.04 7.38 6.85 3cioA1 PHE 609 HZ -0.28 -0.06 -0.05 -0.04 7.32 6.89 3cioA1 ASP 610 H 0.25 0.48 0.32 -0.55 8.40 8.91 3cioA1 ASP 610 HA 0.08 0.07 0.86 -0.75 4.63 4.89 3cioA1 ASP 610 HB2 0.11 0.05 0.20 -0.04 2.71 3.02 3cioA1 ASP 610 HB3 0.16 0.04 0.06 -0.04 2.70 2.92 3cioA1 VAL 611 H 0.03 0.77 0.39 -0.55 8.24 8.88 3cioA1 VAL 611 HA 0.18 0.25 1.12 -0.75 4.13 4.94 3cioA1 VAL 611 HB 0.16 -0.06 -0.05 -0.04 2.12 2.12 3cioA1 VAL 611 HG13 -0.45 0.01 -0.27 -0.04 0.97 0.22 3cioA1 VAL 611 HG23 -0.05 -0.02 -0.25 -0.04 0.95 0.60 3cioA1 ILE 612 H 0.18 0.60 0.34 -0.55 8.25 8.82 3cioA1 ILE 612 HA 0.05 0.38 1.04 -0.75 4.18 4.89 3cioA1 ILE 612 HB 0.02 -0.13 0.19 -0.04 1.89 1.93 3cioA1 ILE 612 HG12 -0.01 0.16 -0.15 -0.04 1.49 1.45 3cioA1 ILE 612 HG13 0.02 -0.06 -0.32 -0.04 1.21 0.80 3cioA1 ILE 612 HG23 -0.01 0.08 -0.09 -0.04 0.93 0.87 3cioA1 ILE 612 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.61 3cioA1 THR 613 H 0.07 0.30 0.12 -0.55 8.28 8.22 3cioA1 THR 613 HA 0.14 0.01 0.51 -0.75 4.39 4.29 3cioA1 THR 613 HB -0.00 -0.17 0.11 -0.04 4.32 4.22 3cioA1 THR 613 HG23 0.14 0.04 -0.12 -0.04 1.22 1.24 3cioA1 ARG 614 H 0.02 0.06 0.14 -0.55 8.46 8.13 3cioA1 ARG 614 HA 0.02 0.21 0.53 -0.75 4.34 4.34 3cioA1 ARG 614 HB2 0.00 0.06 -0.06 -0.04 1.90 1.86 3cioA1 ARG 614 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.72 3cioA1 ARG 614 HG2 0.02 -0.24 0.04 -0.04 1.67 1.46 3cioA1 ARG 614 HG3 -0.10 0.10 0.06 -0.04 1.67 1.70 3cioA1 ARG 614 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.14 3cioA1 ARG 614 HD3 0.08 0.41 0.09 -0.04 3.22 3.76 3cioA1 GLY 615 H -0.09 -0.00 -0.14 -0.55 8.43 7.65 3cioA1 GLY 615 HA2 -0.06 0.26 0.10 -0.51 4.01 3.81 3cioA1 GLY 615 HA3 -0.01 -0.08 0.51 -0.51 4.01 3.92 3cioA1 GLN 616 H -0.02 0.11 0.08 -0.55 8.47 8.09 3cioA1 GLN 616 HA -0.04 0.04 0.56 -0.75 4.36 4.16 3cioA1 GLN 616 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.16 3cioA1 GLN 616 HB3 -0.02 0.08 -0.03 -0.04 2.02 2.02 3cioA1 GLN 616 HG2 -0.05 0.07 0.09 -0.04 2.40 2.47 3cioA1 GLN 616 HG3 -0.03 0.01 0.03 -0.04 2.39 2.35 3cioA1 GLN 616 HE21 -0.06 -0.06 -0.16 -0.04 6.97 6.64 3cioA1 GLN 616 HE22 -0.08 0.01 -0.22 -0.04 7.69 7.36 3cioA1 VAL 617 H -0.01 0.07 0.16 -0.55 8.24 7.91 3cioA1 VAL 617 HA 0.00 0.21 0.39 -0.75 4.13 3.97 3cioA1 VAL 617 HB 0.00 -0.08 0.15 -0.04 2.12 2.16 3cioA1 VAL 617 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 3cioA1 VAL 617 HG23 0.01 0.00 0.14 -0.04 0.95 1.06 3cioA1 PRO 618 HA 0.00 0.16 0.60 -0.51 4.44 4.69 3cioA1 PRO 618 HB2 0.00 -0.12 -0.04 -0.04 2.28 2.07 3cioA1 PRO 618 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 3cioA1 PRO 618 HG2 0.00 -0.10 -0.09 -0.04 2.03 1.80 3cioA1 PRO 618 HG3 0.01 0.00 0.01 -0.04 2.03 2.01 3cioA1 PRO 618 HD2 0.01 0.21 0.22 -0.04 3.68 4.08 3cioA1 PRO 618 HD3 0.00 0.18 0.11 -0.04 3.65 3.90 3cioA1 PRO 619 HA 0.00 0.12 0.48 -0.51 4.44 4.52 3cioA1 PRO 619 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 3cioA1 PRO 619 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 3cioA1 PRO 619 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 3cioA1 PRO 619 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 3cioA1 PRO 619 HD2 -0.00 0.08 0.18 -0.04 3.68 3.91 3cioA1 PRO 619 HD3 -0.00 0.20 0.25 -0.04 3.65 4.05 3cioA1 ASN 620 H -0.00 0.10 -0.36 -0.55 8.53 7.72 3cioA1 ASN 620 HA -0.00 0.19 0.74 -0.75 4.76 4.94 3cioA1 ASN 620 HB2 -0.00 -0.13 0.11 -0.04 2.88 2.82 3cioA1 ASN 620 HB3 -0.00 0.12 -0.09 -0.04 2.79 2.77 3cioA1 ASN 620 HD21 -0.01 0.07 -0.00 -0.04 7.03 7.05 3cioA1 ASN 620 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 3cioA1 PRO 621 HA 0.01 0.10 0.38 -0.51 4.44 4.41 3cioA1 PRO 621 HB2 0.01 -0.09 0.12 -0.04 2.28 2.27 3cioA1 PRO 621 HB3 0.01 -0.03 0.01 -0.04 2.02 1.96 3cioA1 PRO 621 HG2 0.01 0.04 0.00 -0.04 2.03 2.03 3cioA1 PRO 621 HG3 0.01 0.20 -0.02 -0.04 2.03 2.17 3cioA1 PRO 621 HD2 0.00 0.08 0.03 -0.04 3.68 3.75 3cioA1 PRO 621 HD3 0.00 0.29 -0.41 -0.04 3.65 3.49 3cioA1 SER 622 H 0.00 0.17 -0.06 -0.55 8.46 8.03 3cioA1 SER 622 HA 0.00 0.03 0.34 -0.75 4.49 4.11 3cioA1 SER 622 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 3cioA1 SER 622 HB3 0.00 0.07 -0.03 -0.04 3.93 3.93 3cioA1 GLU 623 H -0.00 0.09 -0.33 -0.55 8.60 7.81 3cioA1 GLU 623 HA -0.00 0.08 0.42 -0.75 4.29 4.03 3cioA1 GLU 623 HB2 -0.00 0.05 0.09 -0.04 2.09 2.18 3cioA1 GLU 623 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.98 3cioA1 GLU 623 HG2 -0.00 0.05 0.01 -0.04 2.34 2.35 3cioA1 GLU 623 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.30 3cioA1 LEU 624 H -0.00 0.47 -0.13 -0.55 8.37 8.15 3cioA1 LEU 624 HA -0.01 0.05 0.38 -0.75 4.35 4.01 3cioA1 LEU 624 HB2 0.00 0.16 0.17 -0.04 1.64 1.94 3cioA1 LEU 624 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 3cioA1 LEU 624 HG -0.00 0.16 0.06 -0.04 1.64 1.81 3cioA1 LEU 624 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 3cioA1 LEU 624 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 3cioA1 LEU 625 H 0.00 0.32 -0.15 -0.55 8.37 7.99 3cioA1 LEU 625 HA 0.02 0.02 0.40 -0.75 4.35 4.04 3cioA1 LEU 625 HB2 0.01 0.06 0.07 -0.04 1.64 1.74 3cioA1 LEU 625 HB3 0.01 0.01 0.00 -0.04 1.64 1.62 3cioA1 LEU 625 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 3cioA1 LEU 625 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 3cioA1 LEU 625 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 3cioA1 MET 626 H 0.00 0.32 -0.48 -0.55 8.47 7.76 3cioA1 MET 626 HA 0.01 0.14 0.66 -0.75 4.52 4.57 3cioA1 MET 626 HB2 -0.00 0.13 0.09 -0.04 2.15 2.32 3cioA1 MET 626 HB3 0.00 -0.05 0.08 -0.04 2.03 2.02 3cioA1 MET 626 HG2 0.00 0.00 -0.02 -0.04 2.63 2.57 3cioA1 MET 626 HG3 0.00 0.06 -0.01 -0.04 2.56 2.57 3cioA1 MET 626 HE3 -0.00 0.02 -0.08 -0.04 2.10 1.99 3cioA1 ARG 627 H -0.01 0.34 -0.21 -0.55 8.46 8.04 3cioA1 ARG 627 HA -0.01 0.04 0.51 -0.75 4.34 4.12 3cioA1 ARG 627 HB2 -0.03 0.13 0.18 -0.04 1.90 2.13 3cioA1 ARG 627 HB3 -0.05 -0.14 0.15 -0.04 1.80 1.73 3cioA1 ARG 627 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.64 3cioA1 ARG 627 HG3 -0.02 0.07 0.13 -0.04 1.67 1.81 3cioA1 ARG 627 HD2 -0.05 0.23 0.08 -0.04 3.22 3.44 3cioA1 ARG 627 HD3 -0.05 -0.06 0.08 -0.04 3.22 3.15 3cioA1 ASP 628 H -0.02 0.16 0.21 -0.55 8.40 8.20 3cioA1 ASP 628 HA 0.01 0.16 0.41 -0.75 4.63 4.46 3cioA1 ASP 628 HB2 -0.01 0.05 0.18 -0.04 2.71 2.90 3cioA1 ASP 628 HB3 -0.01 0.00 0.07 -0.04 2.70 2.72 3cioA1 ARG 629 H -0.05 0.15 -0.33 -0.55 8.46 7.67 3cioA1 ARG 629 HA 0.00 0.01 0.34 -0.75 4.34 3.95 3cioA1 ARG 629 HB2 -0.20 0.08 0.06 -0.04 1.90 1.80 3cioA1 ARG 629 HB3 -0.34 0.01 -0.13 -0.04 1.80 1.31 3cioA1 ARG 629 HG2 -0.25 -0.07 0.01 -0.04 1.67 1.32 3cioA1 ARG 629 HG3 -0.20 -0.01 -0.01 -0.04 1.67 1.41 3cioA1 ARG 629 HD2 -0.46 0.11 -0.03 -0.04 3.22 2.80 3cioA1 ARG 629 HD3 -1.65 -0.02 -0.21 -0.04 3.22 1.30 3cioA1 MET 630 H 0.03 0.51 -0.37 -0.55 8.47 8.10 3cioA1 MET 630 HA 0.13 0.01 0.46 -0.75 4.52 4.36 3cioA1 MET 630 HB2 0.04 0.01 0.08 -0.04 2.15 2.24 3cioA1 MET 630 HB3 0.04 0.18 0.05 -0.04 2.03 2.26 3cioA1 MET 630 HG2 0.03 0.13 -0.01 -0.04 2.63 2.74 3cioA1 MET 630 HG3 0.05 -0.06 -0.10 -0.04 2.56 2.41 3cioA1 MET 630 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.05 3cioA1 ARG 631 H 0.05 0.29 -0.20 -0.55 8.46 8.05 3cioA1 ARG 631 HA 0.06 0.09 0.43 -0.75 4.34 4.16 3cioA1 ARG 631 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 3cioA1 ARG 631 HB3 0.05 0.08 0.14 -0.04 1.80 2.02 3cioA1 ARG 631 HG2 0.05 -0.06 -0.02 -0.04 1.67 1.60 3cioA1 ARG 631 HG3 0.03 0.05 0.03 -0.04 1.67 1.75 3cioA1 ARG 631 HD2 0.03 0.03 -0.00 -0.04 3.22 3.23 3cioA1 ARG 631 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 3cioA1 GLN 632 H 0.09 0.42 -0.02 -0.55 8.47 8.41 3cioA1 GLN 632 HA 0.13 0.05 0.41 -0.75 4.36 4.19 3cioA1 GLN 632 HB2 0.14 0.05 0.07 -0.04 2.15 2.37 3cioA1 GLN 632 HB3 0.13 -0.02 0.01 -0.04 2.02 2.09 3cioA1 GLN 632 HG2 0.06 0.01 -0.00 -0.04 2.40 2.43 3cioA1 GLN 632 HG3 0.05 0.21 -0.00 -0.04 2.39 2.61 3cioA1 GLN 632 HE21 -0.02 0.00 -0.08 -0.04 6.97 6.83 3cioA1 GLN 632 HE22 0.01 0.00 -0.16 -0.04 7.69 7.50 3cioA1 LEU 633 H 0.19 0.50 -0.36 -0.55 8.37 8.16 3cioA1 LEU 633 HA 0.16 -0.03 0.37 -0.75 4.35 4.09 3cioA1 LEU 633 HB2 0.14 -0.01 0.08 -0.04 1.64 1.81 3cioA1 LEU 633 HB3 0.15 0.19 0.16 -0.04 1.64 2.10 3cioA1 LEU 633 HG 0.08 0.03 -0.33 -0.04 1.64 1.37 3cioA1 LEU 633 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 3cioA1 LEU 633 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3cioA1 LEU 634 H 0.12 0.54 -0.12 -0.55 8.37 8.36 3cioA1 LEU 634 HA 0.12 -0.02 0.37 -0.75 4.35 4.06 3cioA1 LEU 634 HB2 0.07 0.09 0.13 -0.04 1.64 1.88 3cioA1 LEU 634 HB3 0.05 0.03 0.04 -0.04 1.64 1.71 3cioA1 LEU 634 HG 0.06 0.22 0.09 -0.04 1.64 1.98 3cioA1 LEU 634 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 3cioA1 LEU 634 HD23 0.03 -0.04 -0.10 -0.04 0.89 0.74 3cioA1 GLU 635 H 0.13 0.56 -0.21 -0.55 8.60 8.54 3cioA1 GLU 635 HA 0.06 0.07 0.47 -0.75 4.29 4.14 3cioA1 GLU 635 HB2 0.11 0.15 0.18 -0.04 2.09 2.50 3cioA1 GLU 635 HB3 0.10 -0.04 -0.02 -0.04 1.99 1.99 3cioA1 GLU 635 HG2 0.04 -0.03 0.01 -0.04 2.34 2.33 3cioA1 GLU 635 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 3cioA1 TRP 636 H 0.34 0.64 -0.09 -0.55 7.97 8.32 3cioA1 TRP 636 HA 0.12 0.01 0.34 -0.75 4.62 4.34 3cioA1 TRP 636 HB2 0.09 0.03 0.11 -0.04 3.23 3.42 3cioA1 TRP 636 HB3 0.09 0.05 0.18 -0.04 3.23 3.50 3cioA1 TRP 636 HD1 0.12 -0.00 -0.02 -0.04 7.22 7.28 3cioA1 TRP 636 HE1 -0.15 -0.01 -0.05 -0.04 10.20 9.94 3cioA1 TRP 636 HE3 0.12 0.08 -0.15 -0.04 7.59 7.60 3cioA1 TRP 636 HZ2 -0.43 -0.00 -0.07 -0.04 7.44 6.90 3cioA1 TRP 636 HZ3 0.30 -0.01 -0.13 -0.04 7.13 7.25 3cioA1 TRP 636 HH2 -0.02 0.01 -0.10 -0.04 7.19 7.04 3cioA1 ALA 637 H 0.48 0.78 -0.04 -0.55 8.40 9.08 3cioA1 ALA 637 HA 0.19 -0.05 0.34 -0.75 4.34 4.06 3cioA1 ALA 637 HB3 0.27 -0.00 0.02 -0.04 1.41 1.65 3cioA1 ASN 638 H 0.06 0.47 -0.46 -0.55 8.53 8.05 3cioA1 ASN 638 HA 0.01 0.03 0.36 -0.75 4.76 4.40 3cioA1 ASN 638 HB2 0.02 0.07 0.16 -0.04 2.88 3.09 3cioA1 ASN 638 HB3 -0.01 0.16 0.12 -0.04 2.79 3.01 3cioA1 ASN 638 HD21 -0.03 0.10 0.08 -0.04 7.03 7.14 3cioA1 ASN 638 HD22 -0.04 0.04 -0.05 -0.04 7.74 7.65 3cioA1 ASP 639 H -0.27 0.46 -0.42 -0.55 8.40 7.62 3cioA1 ASP 639 HA -0.26 0.17 0.84 -0.75 4.63 4.62 3cioA1 ASP 639 HB2 -0.68 0.07 0.08 -0.04 2.71 2.14 3cioA1 ASP 639 HB3 -0.49 -0.09 0.11 -0.04 2.70 2.18 3cioA1 HIS 640 H -0.41 0.29 -0.11 -0.55 8.41 7.63 3cioA1 HIS 640 HA -0.40 0.21 1.00 -0.75 4.63 4.68 3cioA1 HIS 640 HB2 -1.15 0.00 -0.00 -0.04 3.26 2.07 3cioA1 HIS 640 HB3 -0.76 -0.07 0.06 -0.04 3.20 2.39 3cioA1 HIS 640 HD2 -0.30 -0.01 -0.01 -0.04 6.97 6.60 3cioA1 HIS 640 HE1 -0.41 -0.06 -0.05 -0.04 7.75 7.19 3cioA1 TYR 641 H -0.07 0.42 0.03 -0.55 8.29 8.12 3cioA1 TYR 641 HA -0.02 0.11 0.90 -0.75 4.56 4.79 3cioA1 TYR 641 HB2 -0.01 0.07 -0.11 -0.04 3.06 2.96 3cioA1 TYR 641 HB3 0.01 0.06 -0.12 -0.04 2.98 2.90 3cioA1 TYR 641 HD2 0.02 0.03 -0.27 -0.04 7.15 6.90 3cioA1 TYR 641 HE2 0.25 -0.04 -0.12 -0.04 6.85 6.90 3cioA1 ASP 642 H 0.10 0.23 0.28 -0.55 8.40 8.46 3cioA1 ASP 642 HA 0.01 0.11 0.50 -0.75 4.63 4.50 3cioA1 ASP 642 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 3cioA1 ASP 642 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 3cioA1 LEU 643 H 0.11 0.37 0.03 -0.55 8.37 8.33 3cioA1 LEU 643 HA 0.02 0.32 0.76 -0.75 4.35 4.70 3cioA1 LEU 643 HB2 0.02 0.06 -0.32 -0.04 1.64 1.36 3cioA1 LEU 643 HB3 0.02 -0.11 -0.03 -0.04 1.64 1.47 3cioA1 LEU 643 HG 0.00 0.01 -0.11 -0.04 1.64 1.50 3cioA1 LEU 643 HD13 -0.02 -0.05 -0.27 -0.04 0.93 0.55 3cioA1 LEU 643 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 3cioA1 VAL 644 H 0.00 0.72 0.31 -0.55 8.24 8.72 3cioA1 VAL 644 HA -0.07 0.17 1.09 -0.75 4.13 4.56 3cioA1 VAL 644 HB -0.00 -0.06 0.13 -0.04 2.12 2.14 3cioA1 VAL 644 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.65 3cioA1 VAL 644 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 3cioA1 ILE 645 H -0.08 0.64 0.33 -0.55 8.25 8.60 3cioA1 ILE 645 HA -0.08 0.36 1.05 -0.75 4.18 4.76 3cioA1 ILE 645 HB -0.03 -0.06 0.12 -0.04 1.89 1.89 3cioA1 ILE 645 HG12 -0.04 0.06 -0.14 -0.04 1.49 1.33 3cioA1 ILE 645 HG13 -0.04 0.00 -0.27 -0.04 1.21 0.86 3cioA1 ILE 645 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 3cioA1 ILE 645 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.66 3cioA1 VAL 646 H -0.12 0.70 0.35 -0.55 8.24 8.61 3cioA1 VAL 646 HA -0.27 0.21 1.07 -0.75 4.13 4.40 3cioA1 VAL 646 HB -0.08 -0.05 0.10 -0.04 2.12 2.05 3cioA1 VAL 646 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 3cioA1 VAL 646 HG23 -0.07 0.04 -0.22 -0.04 0.95 0.66 3cioA1 ASP 647 H -0.38 0.59 0.32 -0.55 8.40 8.37 3cioA1 ASP 647 HA -0.09 0.24 0.77 -0.75 4.63 4.79 3cioA1 ASP 647 HB2 -0.17 0.02 -0.00 -0.04 2.71 2.52 3cioA1 ASP 647 HB3 -0.20 -0.07 0.20 -0.04 2.70 2.58 3cioA1 THR 648 H -0.04 0.74 0.37 -0.55 8.28 8.80 3cioA1 THR 648 HA -0.03 0.07 0.77 -0.75 4.39 4.44 3cioA1 THR 648 HB -0.01 -0.00 -0.07 -0.04 4.32 4.19 3cioA1 THR 648 HG23 -0.04 0.01 -0.30 -0.04 1.22 0.85 3cioA1 PRO 649 HA 0.02 0.01 0.36 -0.51 4.44 4.32 3cioA1 PRO 649 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 3cioA1 PRO 649 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 3cioA1 PRO 649 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 3cioA1 PRO 649 HG3 0.01 -0.13 0.08 -0.04 2.03 1.96 3cioA1 PRO 649 HD2 -0.00 0.10 0.04 -0.04 3.68 3.77 3cioA1 PRO 649 HD3 -0.01 0.18 -0.06 -0.04 3.65 3.72 3cioA1 PRO 650 HA 0.01 0.18 0.44 -0.51 4.44 4.55 3cioA1 PRO 650 HB2 0.02 0.01 -0.19 -0.04 2.28 2.08 3cioA1 PRO 650 HB3 0.02 0.03 -0.83 -0.04 2.02 1.19 3cioA1 PRO 650 HG2 0.03 -0.02 -0.41 -0.04 2.03 1.59 3cioA1 PRO 650 HG3 0.03 -0.00 -0.20 -0.04 2.03 1.82 3cioA1 PRO 650 HD2 0.02 0.12 0.07 -0.04 3.68 3.85 3cioA1 PRO 650 HD3 0.03 0.03 0.14 -0.04 3.65 3.81 3cioA1 MET 651 H 0.00 0.41 0.30 -0.55 8.47 8.64 3cioA1 MET 651 HA 0.00 0.17 0.51 -0.75 4.52 4.45 3cioA1 MET 651 HB2 -0.00 -0.01 0.16 -0.04 2.15 2.25 3cioA1 MET 651 HB3 -0.00 0.03 -0.00 -0.04 2.03 2.01 3cioA1 MET 651 HG2 -0.00 -0.02 -0.04 -0.04 2.63 2.52 3cioA1 MET 651 HG3 -0.00 0.11 -0.05 -0.04 2.56 2.58 3cioA1 MET 651 HE3 -0.00 0.01 -0.09 -0.04 2.10 1.98 3cioA1 LEU 652 H 0.01 0.47 -0.01 -0.55 8.37 8.29 3cioA1 LEU 652 HA -0.00 0.13 0.47 -0.75 4.35 4.19 3cioA1 LEU 652 HB2 0.00 0.08 0.10 -0.04 1.64 1.78 3cioA1 LEU 652 HB3 -0.00 -0.03 0.18 -0.04 1.64 1.75 3cioA1 LEU 652 HG 0.00 -0.01 0.07 -0.04 1.64 1.67 3cioA1 LEU 652 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 3cioA1 LEU 652 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 3cioA1 ALA 653 H 0.00 0.21 -0.89 -0.55 8.40 7.17 3cioA1 ALA 653 HA -0.00 0.16 0.81 -0.75 4.34 4.56 3cioA1 ALA 653 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.31 3cioA1 VAL 654 H 0.00 0.44 0.16 -0.55 8.24 8.29 3cioA1 VAL 654 HA 0.00 0.15 0.58 -0.75 4.13 4.11 3cioA1 VAL 654 HB 0.00 -0.26 0.01 -0.04 2.12 1.83 3cioA1 VAL 654 HG13 0.00 0.07 0.08 -0.04 0.97 1.09 3cioA1 VAL 654 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.71 3cioA1 SER 655 H 0.00 0.18 0.15 -0.55 8.46 8.25 3cioA1 SER 655 HA 0.00 0.21 0.52 -0.75 4.49 4.47 3cioA1 SER 655 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 3cioA1 SER 655 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 3cioA1 ASP 656 H 0.00 0.05 -0.23 -0.55 8.40 7.67 3cioA1 ASP 656 HA 0.00 0.07 0.32 -0.75 4.63 4.26 3cioA1 ASP 656 HB2 0.00 0.02 -0.02 -0.04 2.71 2.68 3cioA1 ASP 656 HB3 0.00 0.09 -0.01 -0.04 2.70 2.73 3cioA1 ALA 657 H -0.00 0.23 -0.38 -0.55 8.40 7.70 3cioA1 ALA 657 HA -0.01 0.02 0.36 -0.75 4.34 3.96 3cioA1 ALA 657 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.36 3cioA1 ALA 658 H -0.00 0.80 -0.10 -0.55 8.40 8.55 3cioA1 ALA 658 HA -0.00 0.13 0.59 -0.75 4.34 4.30 3cioA1 ALA 658 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 3cioA1 VAL 659 H -0.00 0.21 -0.13 -0.55 8.24 7.77 3cioA1 VAL 659 HA 0.00 0.12 0.43 -0.75 4.13 3.93 3cioA1 VAL 659 HB 0.00 0.05 -0.01 -0.04 2.12 2.12 3cioA1 VAL 659 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3cioA1 VAL 659 HG23 0.00 0.08 -0.16 -0.04 0.95 0.83 3cioA1 VAL 660 H -0.00 0.27 -0.24 -0.55 8.24 7.72 3cioA1 VAL 660 HA 0.01 0.23 0.72 -0.75 4.13 4.34 3cioA1 VAL 660 HB -0.01 -0.03 -0.08 -0.04 2.12 1.97 3cioA1 VAL 660 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 3cioA1 VAL 660 HG23 -0.01 0.15 -0.01 -0.04 0.95 1.04 3cioA1 GLY 661 H -0.01 0.35 -0.25 -0.55 8.43 7.98 3cioA1 GLY 661 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 3cioA1 GLY 661 HA3 -0.01 0.12 0.34 -0.51 4.01 3.96 3cioA1 ARG 662 H 0.00 0.10 -1.02 -0.55 8.46 6.99 3cioA1 ARG 662 HA 0.00 0.21 0.50 -0.75 4.34 4.30 3cioA1 ARG 662 HB2 0.00 0.11 -0.06 -0.04 1.90 1.91 3cioA1 ARG 662 HB3 0.00 -0.03 0.09 -0.04 1.80 1.83 3cioA1 ARG 662 HG2 0.00 -0.05 -0.23 -0.04 1.67 1.34 3cioA1 ARG 662 HG3 0.00 0.46 0.00 -0.04 1.67 2.09 3cioA1 ARG 662 HD2 0.00 0.02 0.03 -0.04 3.22 3.24 3cioA1 ARG 662 HD3 0.00 -0.33 0.08 -0.04 3.22 2.94 3cioA1 SER 663 H 0.00 0.35 -0.36 -0.55 8.46 7.90 3cioA1 SER 663 HA 0.01 0.18 0.76 -0.75 4.49 4.69 3cioA1 SER 663 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.91 3cioA1 SER 663 HB3 0.02 -0.05 0.12 -0.04 3.93 3.98 3cioA1 VAL 664 H -0.00 0.27 -0.20 -0.55 8.24 7.76 3cioA1 VAL 664 HA -0.00 0.09 0.96 -0.75 4.13 4.42 3cioA1 VAL 664 HB -0.01 0.10 0.01 -0.04 2.12 2.18 3cioA1 VAL 664 HG13 -0.02 -0.08 -0.14 -0.04 0.97 0.68 3cioA1 VAL 664 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.66 3cioA1 GLY 665 H -0.01 0.12 0.22 -0.55 8.43 8.22 3cioA1 GLY 665 HA2 -0.00 0.10 0.55 -0.51 4.01 4.15 3cioA1 GLY 665 HA3 -0.01 0.00 0.37 -0.51 4.01 3.86 3cioA1 THR 666 H -0.02 0.27 0.22 -0.55 8.28 8.20 3cioA1 THR 666 HA -0.03 0.36 0.94 -0.75 4.39 4.91 3cioA1 THR 666 HB -0.04 -0.12 0.01 -0.04 4.32 4.13 3cioA1 THR 666 HG23 -0.09 -0.03 0.02 -0.04 1.22 1.09 3cioA1 SER 667 H -0.08 0.20 0.20 -0.55 8.46 8.23 3cioA1 SER 667 HA -0.06 0.21 0.66 -0.75 4.49 4.56 3cioA1 SER 667 HB2 -0.04 0.08 -0.20 -0.04 3.95 3.74 3cioA1 SER 667 HB3 -0.04 -0.07 -0.14 -0.04 3.93 3.64 3cioA1 LEU 668 H -0.07 0.59 0.26 -0.55 8.37 8.61 3cioA1 LEU 668 HA -0.14 0.30 0.87 -0.75 4.35 4.63 3cioA1 LEU 668 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.52 3cioA1 LEU 668 HB3 -0.09 -0.05 -0.16 -0.04 1.64 1.30 3cioA1 LEU 668 HG -0.24 -0.02 -0.33 -0.04 1.64 1.00 3cioA1 LEU 668 HD13 -0.12 0.00 -0.14 -0.04 0.93 0.63 3cioA1 LEU 668 HD23 -0.64 0.05 -0.11 -0.04 0.89 0.14 3cioA1 LEU 669 H -0.04 0.50 0.24 -0.55 8.37 8.52 3cioA1 LEU 669 HA -0.01 0.29 0.85 -0.75 4.35 4.72 3cioA1 LEU 669 HB2 -0.01 0.09 -0.06 -0.04 1.64 1.61 3cioA1 LEU 669 HB3 -0.01 0.04 0.13 -0.04 1.64 1.76 3cioA1 LEU 669 HG 0.00 -0.09 -0.18 -0.04 1.64 1.34 3cioA1 LEU 669 HD13 -0.00 0.01 -0.23 -0.04 0.93 0.67 3cioA1 LEU 669 HD23 0.01 -0.03 -0.29 -0.04 0.89 0.53 3cioA1 VAL 670 H 0.02 0.65 0.55 -0.55 8.24 8.91 3cioA1 VAL 670 HA 0.04 0.22 1.24 -0.75 4.13 4.87 3cioA1 VAL 670 HB 0.05 0.03 -0.05 -0.04 2.12 2.11 3cioA1 VAL 670 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.91 3cioA1 VAL 670 HG23 0.08 -0.04 -0.32 -0.04 0.95 0.63 3cioA1 ALA 671 H 0.05 0.76 0.40 -0.55 8.40 9.07 3cioA1 ALA 671 HA 0.03 0.01 0.94 -0.75 4.34 4.56 3cioA1 ALA 671 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 3cioA1 ARG 672 H 0.04 0.09 0.20 -0.55 8.46 8.23 3cioA1 ARG 672 HA 0.10 0.39 1.02 -0.75 4.34 5.09 3cioA1 ARG 672 HB2 0.07 0.01 0.16 -0.04 1.90 2.09 3cioA1 ARG 672 HB3 0.05 -0.10 0.16 -0.04 1.80 1.87 3cioA1 ARG 672 HG2 0.14 0.07 -0.12 -0.04 1.67 1.72 3cioA1 ARG 672 HG3 0.10 0.05 0.04 -0.04 1.67 1.83 3cioA1 ARG 672 HD2 0.08 0.04 0.06 -0.04 3.22 3.36 3cioA1 ARG 672 HD3 0.11 0.01 -0.01 -0.04 3.22 3.29 3cioA1 PHE 673 H 0.23 0.89 0.41 -0.55 8.34 9.32 3cioA1 PHE 673 HA 0.00 -0.17 0.49 -0.75 4.62 4.18 3cioA1 PHE 673 HB2 0.02 -0.06 0.02 -0.04 3.15 3.09 3cioA1 PHE 673 HB3 0.03 0.01 0.11 -0.04 3.06 3.16 3cioA1 PHE 673 HD2 0.04 0.01 -0.04 -0.04 7.28 7.25 3cioA1 PHE 673 HE2 0.04 0.13 0.04 -0.04 7.38 7.55 3cioA1 PHE 673 HZ 0.03 0.13 0.10 -0.04 7.32 7.53 3cioA1 GLY 674 H -0.37 -0.05 0.22 -0.55 8.43 7.68 3cioA1 GLY 674 HA2 -0.51 0.10 0.35 -0.51 4.01 3.44 3cioA1 GLY 674 HA3 -0.18 0.17 0.62 -0.51 4.01 4.11 3cioA1 LEU 675 H -0.08 0.19 -0.58 -0.55 8.37 7.35 3cioA1 LEU 675 HA -0.42 0.13 0.51 -0.75 4.35 3.82 3cioA1 LEU 675 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 3cioA1 LEU 675 HB3 -0.01 -0.10 0.05 -0.04 1.64 1.53 3cioA1 LEU 675 HG 0.07 0.01 0.02 -0.04 1.64 1.69 3cioA1 LEU 675 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 3cioA1 LEU 675 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 3cioA1 ASN 676 H -0.09 0.36 0.08 -0.55 8.53 8.33 3cioA1 ASN 676 HA -0.05 0.18 0.82 -0.75 4.76 4.96 3cioA1 ASN 676 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.87 3cioA1 ASN 676 HB3 -0.02 0.04 -0.06 -0.04 2.79 2.71 3cioA1 ASN 676 HD21 0.02 -0.09 0.04 -0.04 7.03 6.96 3cioA1 ASN 676 HD22 0.01 0.06 0.00 -0.04 7.74 7.76 3cioA1 THR 677 H -0.02 0.13 0.19 -0.55 8.28 8.03 3cioA1 THR 677 HA -0.07 0.30 0.50 -0.75 4.39 4.37 3cioA1 THR 677 HB 0.01 0.14 0.10 -0.04 4.32 4.52 3cioA1 THR 677 HG23 0.03 0.07 0.10 -0.04 1.22 1.37 3cioA1 ALA 678 H -0.01 0.34 0.03 -0.55 8.40 8.22 3cioA1 ALA 678 HA -0.01 -0.01 0.22 -0.75 4.34 3.78 3cioA1 ALA 678 HB3 0.12 0.04 0.09 -0.04 1.41 1.63 3cioA1 LYS 679 H 0.01 -0.01 -0.77 -0.55 8.42 7.10 3cioA1 LYS 679 HA -0.12 0.17 0.47 -0.75 4.32 4.08 3cioA1 LYS 679 HB2 0.03 0.06 0.07 -0.04 1.87 1.99 3cioA1 LYS 679 HB3 0.04 -0.10 0.14 -0.04 1.79 1.83 3cioA1 LYS 679 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.24 3cioA1 LYS 679 HG3 -0.00 0.05 0.01 -0.04 1.46 1.48 3cioA1 LYS 679 HD2 -0.03 0.06 -0.01 -0.04 1.69 1.67 3cioA1 LYS 679 HD3 -0.03 0.01 0.01 -0.04 1.68 1.64 3cioA1 LYS 679 HE2 0.14 0.01 -0.01 -0.04 2.99 3.09 3cioA1 LYS 679 HE3 -0.25 0.04 0.01 -0.04 2.99 2.75 3cioA1 GLU 680 H 0.02 0.18 0.09 -0.55 8.60 8.35 3cioA1 GLU 680 HA 0.01 0.06 0.40 -0.75 4.29 4.00 3cioA1 GLU 680 HB2 0.01 0.00 0.04 -0.04 2.09 2.10 3cioA1 GLU 680 HB3 0.04 0.06 0.14 -0.04 1.99 2.19 3cioA1 GLU 680 HG2 0.02 0.11 0.23 -0.04 2.34 2.67 3cioA1 GLU 680 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.25 3cioA1 VAL 681 H -0.04 0.30 -0.57 -0.55 8.24 7.38 3cioA1 VAL 681 HA -0.02 -0.00 0.42 -0.75 4.13 3.77 3cioA1 VAL 681 HB -0.01 0.00 -0.00 -0.04 2.12 2.07 3cioA1 VAL 681 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 3cioA1 VAL 681 HG23 -0.06 0.09 -0.16 -0.04 0.95 0.78 3cioA1 SER 682 H -0.12 0.63 -0.20 -0.55 8.46 8.22 3cioA1 SER 682 HA -0.08 0.15 0.73 -0.75 4.49 4.54 3cioA1 SER 682 HB2 -0.25 0.14 0.25 -0.04 3.95 4.04 3cioA1 SER 682 HB3 -0.14 -0.00 0.06 -0.04 3.93 3.80 3cioA1 LEU 683 H -0.05 0.36 0.09 -0.55 8.37 8.22 3cioA1 LEU 683 HA -0.01 0.09 0.39 -0.75 4.35 4.07 3cioA1 LEU 683 HB2 0.01 0.02 0.08 -0.04 1.64 1.70 3cioA1 LEU 683 HB3 0.02 0.02 0.06 -0.04 1.64 1.69 3cioA1 LEU 683 HG -0.02 0.27 -0.36 -0.04 1.64 1.48 3cioA1 LEU 683 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.86 3cioA1 LEU 683 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3cioA1 SER 684 H -0.02 0.38 -0.37 -0.55 8.46 7.91 3cioA1 SER 684 HA -0.00 0.06 0.46 -0.75 4.49 4.26 3cioA1 SER 684 HB2 -0.01 0.02 0.09 -0.04 3.95 4.02 3cioA1 SER 684 HB3 -0.00 -0.03 -0.08 -0.04 3.93 3.78 3cioA1 MET 685 H -0.02 0.27 -0.26 -0.55 8.47 7.92 3cioA1 MET 685 HA -0.01 0.02 0.33 -0.75 4.52 4.11 3cioA1 MET 685 HB2 -0.02 0.04 0.18 -0.04 2.15 2.31 3cioA1 MET 685 HB3 -0.00 0.08 0.01 -0.04 2.03 2.08 3cioA1 MET 685 HG2 -0.01 -0.01 -0.00 -0.04 2.63 2.57 3cioA1 MET 685 HG3 -0.01 -0.03 0.10 -0.04 2.56 2.58 3cioA1 MET 685 HE3 0.02 0.07 0.01 -0.04 2.10 2.16 3cioA1 GLN 686 H -0.01 0.65 -0.27 -0.55 8.47 8.29 3cioA1 GLN 686 HA 0.00 0.07 0.37 -0.75 4.36 4.04 3cioA1 GLN 686 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 3cioA1 GLN 686 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 3cioA1 GLN 686 HG2 0.00 -0.02 -0.24 -0.04 2.40 2.10 3cioA1 GLN 686 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 3cioA1 GLN 686 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.86 3cioA1 GLN 686 HE22 0.00 0.03 -0.04 -0.04 7.69 7.63 3cioA1 ARG 687 H -0.00 0.40 -0.23 -0.55 8.46 8.07 3cioA1 ARG 687 HA 0.00 0.01 0.45 -0.75 4.34 4.05 3cioA1 ARG 687 HB2 -0.00 0.12 0.17 -0.04 1.90 2.15 3cioA1 ARG 687 HB3 0.00 -0.07 0.01 -0.04 1.80 1.71 3cioA1 ARG 687 HG2 0.00 0.06 0.09 -0.04 1.67 1.78 3cioA1 ARG 687 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 3cioA1 ARG 687 HD2 0.00 -0.03 0.03 -0.04 3.22 3.17 3cioA1 ARG 687 HD3 0.00 0.01 0.07 -0.04 3.22 3.26 3cioA1 LEU 688 H -0.00 0.43 -0.29 -0.55 8.37 7.96 3cioA1 LEU 688 HA -0.00 -0.04 0.51 -0.75 4.35 4.06 3cioA1 LEU 688 HB2 -0.01 0.11 0.06 -0.04 1.64 1.76 3cioA1 LEU 688 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 3cioA1 LEU 688 HG -0.01 0.04 -0.07 -0.04 1.64 1.56 3cioA1 LEU 688 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 3cioA1 LEU 688 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 3cioA1 GLU 689 H 0.00 0.27 -0.38 -0.55 8.60 7.94 3cioA1 GLU 689 HA 0.00 0.26 0.63 -0.75 4.29 4.43 3cioA1 GLU 689 HB2 0.00 0.13 0.25 -0.04 2.09 2.43 3cioA1 GLU 689 HB3 0.01 -0.09 0.03 -0.04 1.99 1.89 3cioA1 GLU 689 HG2 0.00 0.27 0.04 -0.04 2.34 2.62 3cioA1 GLU 689 HG3 0.01 -0.12 0.00 -0.04 2.34 2.19 3cioA1 GLN 690 H 0.00 0.30 -0.01 -0.55 8.47 8.22 3cioA1 GLN 690 HA 0.00 -0.03 0.35 -0.75 4.36 3.93 3cioA1 GLN 690 HB2 0.00 0.09 0.19 -0.04 2.15 2.39 3cioA1 GLN 690 HB3 0.00 -0.07 -0.05 -0.04 2.02 1.87 3cioA1 GLN 690 HG2 0.00 -0.08 0.02 -0.04 2.40 2.31 3cioA1 GLN 690 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 3cioA1 GLN 690 HE21 0.01 -0.05 -0.10 -0.04 6.97 6.78 3cioA1 GLN 690 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 3cioA1 ALA 691 H 0.00 0.15 -0.64 -0.55 8.40 7.36 3cioA1 ALA 691 HA 0.00 0.03 0.65 -0.75 4.34 4.27 3cioA1 ALA 691 HB3 0.00 -0.00 0.07 -0.04 1.41 1.43 3cioA1 GLY 692 H 0.00 0.04 0.11 -0.55 8.43 8.03 3cioA1 GLY 692 HA2 0.00 0.09 0.27 -0.51 4.01 3.86 3cioA1 GLY 692 HA3 0.00 -0.06 0.34 -0.51 4.01 3.79 3cioA1 VAL 693 H -0.00 -0.03 -0.92 -0.55 8.24 6.74 3cioA1 VAL 693 HA -0.00 0.13 0.22 -0.75 4.13 3.72 3cioA1 VAL 693 HB -0.00 0.31 0.11 -0.04 2.12 2.50 3cioA1 VAL 693 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.69 3cioA1 VAL 693 HG23 -0.00 -0.11 -0.11 -0.04 0.95 0.68 3cioA1 ASN 694 H -0.01 0.24 0.13 -0.55 8.53 8.35 3cioA1 ASN 694 HA 0.00 0.14 0.65 -0.75 4.76 4.80 3cioA1 ASN 694 HB2 0.00 0.04 0.17 -0.04 2.88 3.04 3cioA1 ASN 694 HB3 -0.01 0.15 0.25 -0.04 2.79 3.14 3cioA1 ASN 694 HD21 0.01 -0.10 0.06 -0.04 7.03 6.96 3cioA1 ASN 694 HD22 0.00 0.14 0.18 -0.04 7.74 8.03 3cioA1 ILE 695 H -0.01 0.36 -0.10 -0.55 8.25 7.95 3cioA1 ILE 695 HA -0.03 -0.06 0.41 -0.75 4.18 3.75 3cioA1 ILE 695 HB -0.00 0.06 0.11 -0.04 1.89 2.02 3cioA1 ILE 695 HG12 -0.01 0.02 -0.19 -0.04 1.49 1.27 3cioA1 ILE 695 HG13 -0.01 -0.05 -0.06 -0.04 1.21 1.05 3cioA1 ILE 695 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.72 3cioA1 ILE 695 HD13 -0.03 -0.04 -0.22 -0.04 0.88 0.56 3cioA1 LYS 696 H -0.08 0.31 0.37 -0.55 8.42 8.47 3cioA1 LYS 696 HA 0.04 0.12 0.62 -0.75 4.32 4.35 3cioA1 LYS 696 HB2 -0.22 0.01 0.29 -0.04 1.87 1.90 3cioA1 LYS 696 HB3 -0.22 -0.23 0.28 -0.04 1.79 1.58 3cioA1 LYS 696 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.43 3cioA1 LYS 696 HG3 0.12 0.01 0.07 -0.04 1.46 1.61 3cioA1 LYS 696 HD2 0.02 0.02 -0.24 -0.04 1.69 1.45 3cioA1 LYS 696 HD3 -0.02 0.13 0.13 -0.04 1.68 1.87 3cioA1 LYS 696 HE2 0.01 0.07 0.02 -0.04 2.99 3.06 3cioA1 LYS 696 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 3cioA1 GLY 697 H -0.55 0.00 0.15 -0.55 8.43 7.49 3cioA1 GLY 697 HA2 0.13 0.15 0.79 -0.51 4.01 4.56 3cioA1 GLY 697 HA3 0.34 -0.00 0.51 -0.51 4.01 4.35 3cioA1 ALA 698 H 0.17 0.52 0.56 -0.55 8.40 9.11 3cioA1 ALA 698 HA 0.00 0.14 0.92 -0.75 4.34 4.65 3cioA1 ALA 698 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.36 3cioA1 ILE 699 H 0.04 0.63 0.44 -0.55 8.25 8.81 3cioA1 ILE 699 HA 0.09 0.21 1.03 -0.75 4.18 4.76 3cioA1 ILE 699 HB 0.05 -0.08 0.04 -0.04 1.89 1.86 3cioA1 ILE 699 HG12 0.08 0.05 -0.15 -0.04 1.49 1.43 3cioA1 ILE 699 HG13 0.03 -0.07 -0.47 -0.04 1.21 0.66 3cioA1 ILE 699 HG23 0.08 -0.00 -0.31 -0.04 0.93 0.66 3cioA1 ILE 699 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 3cioA1 LEU 700 H 0.08 0.69 0.32 -0.55 8.37 8.91 3cioA1 LEU 700 HA 0.09 0.21 0.89 -0.75 4.35 4.78 3cioA1 LEU 700 HB2 0.09 0.02 0.01 -0.04 1.64 1.72 3cioA1 LEU 700 HB3 0.09 0.00 0.29 -0.04 1.64 1.98 3cioA1 LEU 700 HG 0.17 -0.07 -0.19 -0.04 1.64 1.50 3cioA1 LEU 700 HD13 0.12 0.00 -0.13 -0.04 0.93 0.88 3cioA1 LEU 700 HD23 0.14 0.01 -0.20 -0.04 0.89 0.80 3cioA1 ASN 701 H 0.09 0.69 0.31 -0.55 8.53 9.08 3cioA1 ASN 701 HA 0.09 0.18 0.95 -0.75 4.76 5.22 3cioA1 ASN 701 HB2 0.12 -0.03 -0.09 -0.04 2.88 2.83 3cioA1 ASN 701 HB3 0.10 0.09 0.02 -0.04 2.79 2.96 3cioA1 ASN 701 HD21 0.07 -0.13 -0.03 -0.04 7.03 6.90 3cioA1 ASN 701 HD22 0.10 0.60 0.10 -0.04 7.74 8.50 3cioA1 GLY 702 H 0.01 0.48 0.12 -0.55 8.43 8.50 3cioA1 GLY 702 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 3cioA1 GLY 702 HA3 0.09 0.12 0.96 -0.51 4.01 4.68 3cioA1 VAL 703 H 0.02 0.05 -0.35 -0.55 8.24 7.42 3cioA1 VAL 703 HA -1.17 -0.03 0.31 -0.75 4.13 2.49 3cioA1 VAL 703 HB -0.11 -0.02 -0.25 -0.04 2.12 1.71 3cioA1 VAL 703 HG13 -0.12 0.02 -0.20 -0.04 0.97 0.62 3cioA1 VAL 703 HG23 0.08 0.00 -0.11 -0.04 0.95 0.89 3cioA1 ILE 704 H -2.07 0.19 0.11 -0.55 8.25 5.92 3cioA1 ILE 704 HA -0.26 0.12 0.96 -0.75 4.18 4.25 3cioA1 ILE 704 HB -0.30 0.06 -0.03 -0.04 1.89 1.59 3cioA1 ILE 704 HG12 -0.07 -0.02 0.01 -0.04 1.49 1.36 3cioA1 ILE 704 HG13 -0.10 0.03 0.09 -0.04 1.21 1.19 3cioA1 ILE 704 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 3cioA1 ILE 704 HD13 -0.11 -0.00 0.12 -0.04 0.88 0.85 3cioA1 LYS 705 H -0.11 0.25 0.18 -0.55 8.42 8.19 3cioA1 LYS 705 HA 0.01 0.17 0.73 -0.75 4.32 4.48 3cioA1 LYS 705 HB2 -0.04 0.01 -0.25 -0.04 1.87 1.55 3cioA1 LYS 705 HB3 -0.02 0.03 -0.05 -0.04 1.79 1.72 3cioA1 LYS 705 HG2 0.03 -0.43 0.20 -0.04 1.46 1.22 3cioA1 LYS 705 HG3 0.08 0.09 0.11 -0.04 1.46 1.70 3cioA1 LYS 705 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 3cioA1 LYS 705 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 3cioA1 LYS 705 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 3cioA1 LYS 705 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 3cioA1 ARG 706 H 0.03 0.06 0.13 -0.55 8.46 8.12 3cioA1 ARG 706 HA 0.02 -0.07 0.42 -0.75 4.34 3.95 3cioA1 ARG 706 HB2 0.00 -0.04 -0.11 -0.04 1.90 1.71 3cioA1 ARG 706 HB3 -0.00 0.21 0.59 -0.04 1.80 2.56 3cioA1 ARG 706 HG2 0.01 0.02 -0.06 -0.04 1.67 1.60 3cioA1 ARG 706 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 3cioA1 ARG 706 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 3cioA1 ARG 706 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 3cioA1 ALA 707 H 0.03 -0.10 0.20 -0.55 8.40 7.99 3cioA1 ALA 707 HA 0.02 0.27 0.76 -0.75 4.34 4.64 3cioA1 ALA 707 HB3 0.04 0.01 -0.06 -0.04 1.41 1.37 3cioA1 SER 708 H 0.03 -0.15 0.14 -0.55 8.46 7.93 3cioA1 SER 708 HA 0.02 0.01 0.36 -0.75 4.49 4.13 3cioA1 SER 708 HB2 0.01 0.03 0.17 -0.04 3.95 4.13 3cioA1 SER 708 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.85 3cioA1 THR 709 H 0.04 -0.05 -0.18 -0.55 8.28 7.54 3cioA1 THR 709 HA 0.02 0.19 0.59 -0.75 4.39 4.44 3cioA1 THR 709 HB 0.04 -0.06 0.11 -0.04 4.32 4.38 3cioA1 THR 709 HG23 0.02 0.07 -0.12 -0.04 1.22 1.15 3cioA1 ALA 710 H 0.08 0.17 -0.05 -0.55 8.40 8.04 3cioA1 ALA 710 HA 0.08 -0.01 0.39 -0.75 4.34 4.04 3cioA1 ALA 710 HB3 0.05 0.08 0.08 -0.04 1.41 1.58 3cioA1 TYR 711 H 0.14 0.25 0.14 -0.55 8.29 8.27 3cioA1 TYR 711 HA 0.02 0.07 0.43 -0.75 4.56 4.33 3cioA1 TYR 711 HB2 0.02 0.19 -0.21 -0.04 3.06 3.01 3cioA1 TYR 711 HB3 0.02 -0.05 -0.10 -0.04 2.98 2.81 3cioA1 TYR 711 HD2 0.01 -0.02 0.05 -0.04 7.15 7.15 3cioA1 TYR 711 HE2 0.02 -0.02 0.02 -0.04 6.85 6.82 3cioA1 SER 712 H -0.51 0.27 0.15 -0.55 8.46 7.82 3cioA1 SER 712 HA -0.10 0.11 0.51 -0.75 4.49 4.25 3cioA1 SER 712 HB2 -0.11 0.05 -0.08 -0.04 3.95 3.77 3cioA1 SER 712 HB3 -0.08 -0.08 0.17 -0.04 3.93 3.90 3cioA1 TYR 713 H 0.05 0.23 0.15 -0.55 8.29 8.18 3cioA1 TYR 713 HA -0.25 0.13 0.76 -0.75 4.56 4.44 3cioA1 TYR 713 HB2 -0.17 -0.02 0.07 -0.04 3.06 2.90 3cioA1 TYR 713 HB3 -0.20 0.01 -0.24 -0.04 2.98 2.51 3cioA1 TYR 713 HD2 -0.15 -0.06 0.00 -0.04 7.15 6.90 3cioA1 TYR 713 HE2 -0.07 -0.00 -0.03 -0.04 6.85 6.70 3cioA1 GLY 714 H -0.18 0.08 -0.01 -0.55 8.43 7.78 3cioA1 GLY 714 HA2 -0.67 0.01 0.42 -0.51 4.01 3.25 3cioA1 GLY 714 HA3 -0.36 0.29 0.55 -0.51 4.01 3.98 3cioA1 TYR 715 H -0.96 0.09 0.15 -0.55 8.29 7.01 3cioA1 TYR 715 HA -0.01 0.06 0.52 -0.75 4.56 4.38 3cioA1 TYR 715 HB2 0.01 0.05 -0.03 -0.04 3.06 3.06 3cioA1 TYR 715 HB3 0.01 0.01 0.11 -0.04 2.98 3.07 3cioA1 TYR 715 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.10 3cioA1 TYR 715 HE2 -0.01 -0.02 0.04 -0.04 6.85 6.82 3cioA1 ASN 716 H 0.14 0.15 0.17 -0.55 8.53 8.44 3cioA1 ASN 716 HA 0.11 0.13 0.98 -0.75 4.76 5.23 3cioA1 ASN 716 HB2 0.03 0.01 -0.00 -0.04 2.88 2.88 3cioA1 ASN 716 HB3 0.04 0.08 0.03 -0.04 2.79 2.89 3cioA1 ASN 716 HD21 0.04 -0.00 0.06 -0.04 7.03 7.09 3cioA1 ASN 716 HD22 0.03 0.03 -0.00 -0.04 7.74 7.76 3cioA1 TYR 717 H 0.16 0.14 0.07 -0.55 8.29 8.12 3cioA1 TYR 717 HA 0.00 0.23 0.64 -0.75 4.56 4.68 3cioA1 TYR 717 HB2 -0.02 0.04 -0.02 -0.04 3.06 3.01 3cioA1 TYR 717 HB3 0.03 -0.01 0.07 -0.04 2.98 3.03 3cioA1 TYR 717 HD2 -0.00 -0.01 0.05 -0.04 7.15 7.14 3cioA1 TYR 717 HE2 -0.01 0.00 0.01 -0.04 6.85 6.82