============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 17 1.000 47.434 2.105 46.642 -99.200 -91.000 HIS 21 0.900 40.778 6.362 54.540 -99.200 -91.000 TYR 24 0.840 39.629 1.692 56.922 -99.200 -91.000 TRP 26 1.040 46.159 -4.695 56.264 -99.200 -91.000 TRP6 26 1.020 46.443 -6.981 55.761 -99.200 -91.000 PHE 28 1.000 40.146 -4.903 50.546 -99.200 -91.000 TYR 29 0.840 47.626 -0.693 51.057 -99.200 -91.000 HIS 40 0.900 42.458 -24.895 48.507 -99.200 -91.000 TYR 42 0.840 40.648 -14.766 44.949 -99.200 -91.000 HIS 48 0.900 36.543 -11.497 34.522 -99.200 -91.000 TYR 64 0.840 40.553 2.067 35.188 -99.200 -91.000 PHE 70 1.000 39.011 4.937 40.071 -99.200 -91.000 PHE 78 1.000 35.964 -1.732 47.896 -99.200 -91.000 TYR 82 0.840 31.719 -6.485 49.857 -99.200 -91.000 TYR 84 0.840 38.114 -17.002 48.490 -99.200 -91.000 HIS 89 0.900 38.208 -13.347 56.744 -99.200 -91.000 PHE 102 1.000 34.737 3.845 44.544 -99.200 -91.000 PHE 106 1.000 32.720 6.592 41.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ouoA1 LYS 349 HA -0.01 0.10 0.22 -0.75 4.32 3.88 2ouoA1 VAL 350 H 0.00 0.18 0.15 -0.55 8.24 8.03 2ouoA1 VAL 350 HA 0.00 0.02 0.74 -0.75 4.13 4.15 2ouoA1 VAL 350 HB 0.01 0.02 0.16 -0.04 2.12 2.28 2ouoA1 VAL 350 HG13 0.03 0.02 0.08 -0.04 0.97 1.06 2ouoA1 VAL 350 HG23 0.01 0.00 0.13 -0.04 0.95 1.06 2ouoA1 SER 351 H 0.00 0.18 -0.02 -0.55 8.46 8.08 2ouoA1 SER 351 HA 0.01 0.07 0.44 -0.75 4.49 4.25 2ouoA1 SER 351 HB2 0.00 0.02 0.11 -0.04 3.95 4.05 2ouoA1 SER 351 HB3 0.00 0.09 0.11 -0.04 3.93 4.09 2ouoA1 GLU 352 H -0.01 0.32 -0.30 -0.55 8.60 8.07 2ouoA1 GLU 352 HA -0.01 0.02 0.38 -0.75 4.29 3.92 2ouoA1 GLU 352 HB2 -0.01 0.10 0.13 -0.04 2.09 2.27 2ouoA1 GLU 352 HB3 -0.02 0.01 -0.05 -0.04 1.99 1.89 2ouoA1 GLU 352 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 2ouoA1 GLU 352 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2ouoA1 GLN 353 H -0.02 0.69 -0.08 -0.55 8.47 8.52 2ouoA1 GLN 353 HA -0.05 0.07 0.62 -0.75 4.36 4.25 2ouoA1 GLN 353 HB2 -0.01 -0.00 0.27 -0.04 2.15 2.36 2ouoA1 GLN 353 HB3 -0.04 -0.14 0.11 -0.04 2.02 1.92 2ouoA1 GLN 353 HG2 -0.05 0.11 0.07 -0.04 2.40 2.48 2ouoA1 GLN 353 HG3 -0.03 0.17 0.11 -0.04 2.39 2.60 2ouoA1 GLN 353 HE21 -0.09 -0.09 -0.08 -0.04 6.97 6.67 2ouoA1 GLN 353 HE22 -0.07 0.63 0.07 -0.04 7.69 8.29 2ouoA1 LEU 354 H -0.01 0.73 -0.13 -0.55 8.37 8.41 2ouoA1 LEU 354 HA -0.08 -0.06 0.44 -0.75 4.35 3.90 2ouoA1 LEU 354 HB2 0.00 0.14 0.12 -0.04 1.64 1.87 2ouoA1 LEU 354 HB3 0.00 -0.01 0.02 -0.04 1.64 1.62 2ouoA1 LEU 354 HG 0.03 -0.08 -0.09 -0.04 1.64 1.46 2ouoA1 LEU 354 HD13 0.06 0.03 -0.17 -0.04 0.93 0.81 2ouoA1 LEU 354 HD23 0.08 -0.04 -0.20 -0.04 0.89 0.70 2ouoA1 LYS 355 H -0.03 0.53 -0.16 -0.55 8.42 8.21 2ouoA1 LYS 355 HA -0.03 0.02 0.48 -0.75 4.32 4.04 2ouoA1 LYS 355 HB2 -0.02 0.15 0.17 -0.04 1.87 2.13 2ouoA1 LYS 355 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 2ouoA1 LYS 355 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 2ouoA1 LYS 355 HG3 -0.01 0.24 0.08 -0.04 1.46 1.74 2ouoA1 LYS 355 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2ouoA1 LYS 355 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.60 2ouoA1 LYS 355 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2ouoA1 LYS 355 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.89 2ouoA1 CYS 356 H -0.04 0.53 -0.16 -0.55 8.50 8.28 2ouoA1 CYS 356 HA -0.02 0.00 0.45 -0.75 4.58 4.26 2ouoA1 CYS 356 HB2 -0.03 0.00 0.17 -0.04 2.97 3.06 2ouoA1 CYS 356 HB3 -0.05 0.20 0.26 -0.04 2.97 3.34 2ouoA1 CYS 357 H -0.14 0.60 -0.11 -0.55 8.50 8.30 2ouoA1 CYS 357 HA -0.29 0.02 0.39 -0.75 4.58 3.95 2ouoA1 CYS 357 HB2 -0.48 0.18 0.17 -0.04 2.97 2.80 2ouoA1 CYS 357 HB3 -2.08 -0.06 0.01 -0.04 2.97 0.80 2ouoA1 SER 358 H -0.15 0.55 -0.16 -0.55 8.46 8.15 2ouoA1 SER 358 HA -0.01 0.00 0.47 -0.75 4.49 4.20 2ouoA1 SER 358 HB2 -0.02 0.00 0.20 -0.04 3.95 4.08 2ouoA1 SER 358 HB3 0.01 0.00 0.04 -0.04 3.93 3.94 2ouoA1 GLY 359 H -0.01 0.55 -0.09 -0.55 8.43 8.34 2ouoA1 GLY 359 HA2 0.05 0.00 0.40 -0.51 4.01 3.95 2ouoA1 GLY 359 HA3 0.04 0.07 0.31 -0.51 4.01 3.92 2ouoA1 ILE 360 H 0.05 0.60 -0.13 -0.55 8.25 8.23 2ouoA1 ILE 360 HA 0.14 0.01 0.49 -0.75 4.18 4.07 2ouoA1 ILE 360 HB 0.24 0.11 0.17 -0.04 1.89 2.37 2ouoA1 ILE 360 HG12 0.11 -0.04 -0.05 -0.04 1.49 1.46 2ouoA1 ILE 360 HG13 0.08 0.16 -0.02 -0.04 1.21 1.39 2ouoA1 ILE 360 HG23 0.38 -0.01 -0.09 -0.04 0.93 1.16 2ouoA1 ILE 360 HD13 0.21 0.00 -0.20 -0.04 0.88 0.85 2ouoA1 LEU 361 H 0.19 0.59 -0.08 -0.55 8.37 8.52 2ouoA1 LEU 361 HA 0.22 -0.00 0.35 -0.75 4.35 4.17 2ouoA1 LEU 361 HB2 0.41 0.01 0.08 -0.04 1.64 2.10 2ouoA1 LEU 361 HB3 0.24 0.07 0.12 -0.04 1.64 2.03 2ouoA1 LEU 361 HG 0.44 -0.00 -0.10 -0.04 1.64 1.95 2ouoA1 LEU 361 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 2ouoA1 LEU 361 HD23 0.33 0.02 -0.07 -0.04 0.89 1.13 2ouoA1 LYS 362 H 0.16 0.68 -0.07 -0.55 8.42 8.63 2ouoA1 LYS 362 HA 0.21 -0.01 0.44 -0.75 4.32 4.21 2ouoA1 LYS 362 HB2 0.09 0.04 0.10 -0.04 1.87 2.07 2ouoA1 LYS 362 HB3 0.10 0.12 0.16 -0.04 1.79 2.13 2ouoA1 LYS 362 HG2 0.08 -0.03 -0.12 -0.04 1.46 1.36 2ouoA1 LYS 362 HG3 0.06 -0.03 0.02 -0.04 1.46 1.47 2ouoA1 GLU 363 H 0.15 0.58 -0.20 -0.55 8.60 8.59 2ouoA1 GLU 363 HA 0.18 -0.04 0.37 -0.75 4.29 4.05 2ouoA1 GLU 363 HB2 0.14 -0.00 0.11 -0.04 2.09 2.30 2ouoA1 GLU 363 HB3 0.15 0.12 0.15 -0.04 1.99 2.38 2ouoA1 GLU 363 HG2 0.31 0.01 -0.22 -0.04 2.34 2.40 2ouoA1 GLU 363 HG3 0.27 -0.09 0.06 -0.04 2.34 2.54 2ouoA1 MET 364 H 0.17 0.54 -0.12 -0.55 8.47 8.51 2ouoA1 MET 364 HA 0.08 -0.02 0.41 -0.75 4.52 4.24 2ouoA1 MET 364 HB2 0.03 0.12 0.15 -0.04 2.15 2.41 2ouoA1 MET 364 HB3 -0.03 -0.06 0.02 -0.04 2.03 1.91 2ouoA1 MET 364 HG2 0.08 -0.03 0.03 -0.04 2.63 2.66 2ouoA1 MET 364 HG3 0.13 0.12 0.03 -0.04 2.56 2.80 2ouoA1 MET 364 HE3 -0.11 -0.01 -0.04 -0.04 2.10 1.90 2ouoA1 PHE 365 H 0.28 0.41 -0.40 -0.55 8.34 8.08 2ouoA1 PHE 365 HA 0.10 0.03 0.52 -0.75 4.62 4.52 2ouoA1 PHE 365 HB2 0.02 0.15 0.12 -0.04 3.15 3.41 2ouoA1 PHE 365 HB3 -0.08 -0.09 0.05 -0.04 3.06 2.91 2ouoA1 PHE 365 HD2 -0.38 0.06 -0.06 -0.04 7.28 6.85 2ouoA1 PHE 365 HE2 -0.15 -0.01 -0.06 -0.04 7.38 7.13 2ouoA1 PHE 365 HZ 0.00 -0.04 -0.27 -0.04 7.32 6.97 2ouoA1 ALA 366 H 0.25 0.51 -0.39 -0.55 8.40 8.22 2ouoA1 ALA 366 HA 0.12 0.03 0.34 -0.75 4.34 4.08 2ouoA1 ALA 366 HB3 0.13 0.02 0.13 -0.04 1.41 1.64 2ouoA1 LYS 367 H 0.07 0.16 0.19 -0.55 8.42 8.28 2ouoA1 LYS 367 HA 0.09 0.07 0.43 -0.75 4.32 4.15 2ouoA1 LYS 367 HB2 0.02 -0.04 0.14 -0.04 1.87 1.95 2ouoA1 LYS 367 HB3 0.03 0.03 0.03 -0.04 1.79 1.83 2ouoA1 LYS 368 H -0.03 0.07 -0.21 -0.55 8.42 7.70 2ouoA1 LYS 368 HA -0.09 0.04 0.36 -0.75 4.32 3.87 2ouoA1 LYS 368 HB2 -0.13 -0.03 0.08 -0.04 1.87 1.75 2ouoA1 LYS 368 HB3 -0.41 0.05 -0.01 -0.04 1.79 1.39 2ouoA1 LYS 368 HG2 -0.57 0.04 -0.23 -0.04 1.46 0.66 2ouoA1 LYS 368 HG3 -0.15 -0.02 0.04 -0.04 1.46 1.29 2ouoA1 LYS 368 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 2ouoA1 LYS 368 HD3 -0.25 0.03 -0.05 -0.04 1.68 1.37 2ouoA1 LYS 368 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2ouoA1 LYS 368 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2ouoA1 HIS 369 H -0.06 0.45 -0.32 -0.55 8.41 7.93 2ouoA1 HIS 369 HA -0.43 0.12 0.74 -0.75 4.63 4.30 2ouoA1 HIS 369 HB2 0.00 0.26 0.04 -0.04 3.26 3.53 2ouoA1 HIS 369 HB3 -0.20 -0.09 0.14 -0.04 3.20 3.01 2ouoA1 HIS 369 HD2 0.10 0.39 -0.03 -0.04 6.97 7.39 2ouoA1 HIS 369 HE1 0.16 -0.01 -0.05 -0.04 7.75 7.80 2ouoA1 ALA 370 H 0.00 0.55 -0.18 -0.55 8.40 8.22 2ouoA1 ALA 370 HA 0.18 0.05 0.13 -0.75 4.34 3.95 2ouoA1 ALA 370 HB3 0.17 0.02 0.06 -0.04 1.41 1.62 2ouoA1 ALA 371 H -0.05 0.19 -0.28 -0.55 8.40 7.71 2ouoA1 ALA 371 HA 0.23 0.06 0.33 -0.75 4.34 4.20 2ouoA1 ALA 371 HB3 0.13 0.01 0.05 -0.04 1.41 1.56 2ouoA1 TYR 372 H -0.37 0.29 -0.19 -0.55 8.29 7.46 2ouoA1 TYR 372 HA -0.02 0.20 1.00 -0.75 4.56 4.99 2ouoA1 TYR 372 HB2 0.06 0.03 0.16 -0.04 3.06 3.26 2ouoA1 TYR 372 HB3 0.06 -0.01 0.03 -0.04 2.98 3.02 2ouoA1 TYR 372 HD2 0.08 -0.02 -0.13 -0.04 7.15 7.03 2ouoA1 TYR 372 HE2 0.08 0.00 -0.06 -0.04 6.85 6.83 2ouoA1 ALA 373 H -0.13 0.39 0.07 -0.55 8.40 8.19 2ouoA1 ALA 373 HA 0.24 0.08 0.61 -0.75 4.34 4.52 2ouoA1 ALA 373 HB3 0.13 -0.01 0.01 -0.04 1.41 1.50 2ouoA1 TRP 374 H -0.16 0.34 -0.16 -0.55 7.97 7.45 2ouoA1 TRP 374 HA -1.93 -0.00 0.18 -0.75 4.62 2.12 2ouoA1 TRP 374 HB2 -0.30 -0.07 0.06 -0.04 3.23 2.87 2ouoA1 TRP 374 HB3 -0.32 0.12 0.13 -0.04 3.23 3.11 2ouoA1 TRP 374 HD1 -0.08 0.23 0.04 -0.04 7.22 7.37 2ouoA1 TRP 374 HE1 -0.02 0.05 0.03 -0.04 10.20 10.23 2ouoA1 TRP 374 HE3 -0.16 -0.06 -0.42 -0.04 7.59 6.92 2ouoA1 TRP 374 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 2ouoA1 TRP 374 HZ3 -0.09 -0.02 -0.05 -0.04 7.13 6.92 2ouoA1 TRP 374 HH2 -0.04 -0.03 -0.01 -0.04 7.19 7.06 2ouoA1 PRO 375 HA -0.56 0.05 0.47 -0.51 4.44 3.90 2ouoA1 PRO 375 HB2 -1.64 0.06 -0.06 -0.04 2.28 0.60 2ouoA1 PRO 375 HB3 -0.96 -0.03 0.10 -0.04 2.02 1.09 2ouoA1 PRO 375 HG2 -1.00 0.05 0.00 -0.04 2.03 1.05 2ouoA1 PRO 375 HG3 -2.37 -0.01 0.01 -0.04 2.03 -0.38 2ouoA1 PRO 375 HD2 -0.77 0.30 -0.47 -0.04 3.68 2.70 2ouoA1 PRO 375 HD3 -2.28 0.05 -0.16 -0.04 3.65 1.22 2ouoA1 PHE 376 H -0.40 0.60 -0.40 -0.55 8.34 7.58 2ouoA1 PHE 376 HA -0.13 0.16 0.66 -0.75 4.62 4.55 2ouoA1 PHE 376 HB2 -0.14 0.16 0.09 -0.04 3.15 3.22 2ouoA1 PHE 376 HB3 -0.20 -0.12 0.13 -0.04 3.06 2.82 2ouoA1 PHE 376 HD2 -0.16 0.06 0.02 -0.04 7.28 7.17 2ouoA1 PHE 376 HE2 -0.10 0.06 -0.07 -0.04 7.38 7.23 2ouoA1 PHE 376 HZ -0.06 0.07 0.04 -0.04 7.32 7.33 2ouoA1 TYR 377 H 0.04 0.47 -0.13 -0.55 8.29 8.12 2ouoA1 TYR 377 HA 0.01 -0.01 0.22 -0.75 4.56 4.02 2ouoA1 TYR 377 HB2 0.17 0.13 0.13 -0.04 3.06 3.45 2ouoA1 TYR 377 HB3 0.29 -0.05 0.00 -0.04 2.98 3.17 2ouoA1 TYR 377 HD2 0.04 -0.04 -0.08 -0.04 7.15 7.03 2ouoA1 TYR 377 HE2 0.12 0.07 -0.07 -0.04 6.85 6.93 2ouoA1 LYS 378 H 0.12 0.31 -0.22 -0.55 8.42 8.08 2ouoA1 LYS 378 HA 0.11 0.06 0.81 -0.75 4.32 4.55 2ouoA1 LYS 378 HB2 0.11 0.02 -0.05 -0.04 1.87 1.90 2ouoA1 LYS 378 HB3 0.06 0.08 0.00 -0.04 1.79 1.89 2ouoA1 LYS 378 HG2 0.11 0.01 -0.06 -0.04 1.46 1.47 2ouoA1 LYS 378 HG3 0.21 -0.07 -0.40 -0.04 1.46 1.16 2ouoA1 PRO 379 HA -0.04 -0.01 0.33 -0.51 4.44 4.22 2ouoA1 PRO 379 HB2 -0.03 0.08 -0.08 -0.04 2.28 2.21 2ouoA1 PRO 379 HB3 -0.02 0.04 0.04 -0.04 2.02 2.03 2ouoA1 PRO 379 HG2 0.01 0.06 0.03 -0.04 2.03 2.08 2ouoA1 PRO 379 HG3 0.01 -0.00 0.02 -0.04 2.03 2.02 2ouoA1 PRO 379 HD2 0.03 0.12 0.14 -0.04 3.68 3.93 2ouoA1 PRO 379 HD3 0.05 0.04 0.16 -0.04 3.65 3.85 2ouoA1 VAL 380 H -0.15 0.08 0.14 -0.55 8.24 7.76 2ouoA1 VAL 380 HA -0.22 0.08 0.54 -0.75 4.13 3.77 2ouoA1 VAL 380 HB -0.59 -0.04 0.11 -0.04 2.12 1.56 2ouoA1 VAL 380 HG13 -0.93 -0.01 -0.15 -0.04 0.97 -0.17 2ouoA1 VAL 380 HG23 -0.37 0.03 0.09 -0.04 0.95 0.65 2ouoA1 ASP 381 H -0.15 0.18 0.12 -0.55 8.40 8.01 2ouoA1 ASP 381 HA -0.07 0.14 0.69 -0.75 4.63 4.62 2ouoA1 ASP 381 HB2 -0.04 0.14 0.09 -0.04 2.71 2.86 2ouoA1 ASP 381 HB3 -0.05 -0.00 0.24 -0.04 2.70 2.84 2ouoA1 VAL 382 H -0.08 0.32 0.08 -0.55 8.24 8.00 2ouoA1 VAL 382 HA -0.12 0.08 0.20 -0.75 4.13 3.53 2ouoA1 VAL 382 HB 0.00 0.03 0.11 -0.04 2.12 2.21 2ouoA1 VAL 382 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 2ouoA1 VAL 382 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.86 2ouoA1 GLU 383 H -0.03 0.01 -0.48 -0.55 8.60 7.55 2ouoA1 GLU 383 HA 0.02 0.18 0.68 -0.75 4.29 4.41 2ouoA1 GLU 383 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.00 2ouoA1 GLU 383 HB3 0.01 0.02 0.06 -0.04 1.99 2.03 2ouoA1 GLU 383 HG2 -0.00 -0.07 -0.13 -0.04 2.34 2.09 2ouoA1 GLU 383 HG3 -0.00 0.02 -0.03 -0.04 2.34 2.29 2ouoA1 ALA 384 H -0.02 0.40 -0.23 -0.55 8.40 8.00 2ouoA1 ALA 384 HA 0.01 0.06 0.45 -0.75 4.34 4.11 2ouoA1 ALA 384 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 2ouoA1 LEU 385 H 0.03 0.12 0.16 -0.55 8.37 8.13 2ouoA1 LEU 385 HA 0.08 0.02 0.43 -0.75 4.35 4.11 2ouoA1 LEU 385 HB2 0.04 0.03 0.17 -0.04 1.64 1.84 2ouoA1 LEU 385 HB3 0.05 0.01 0.15 -0.04 1.64 1.80 2ouoA1 LEU 385 HG 0.07 0.02 -0.12 -0.04 1.64 1.57 2ouoA1 LEU 385 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 2ouoA1 LEU 385 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 2ouoA1 GLY 386 H 0.19 0.11 0.19 -0.55 8.43 8.38 2ouoA1 GLY 386 HA2 0.19 0.03 0.38 -0.51 4.01 4.10 2ouoA1 GLY 386 HA3 0.11 0.22 0.69 -0.51 4.01 4.53 2ouoA1 LEU 387 H 0.08 0.57 -0.22 -0.55 8.37 8.26 2ouoA1 LEU 387 HA 0.06 0.00 0.64 -0.75 4.35 4.30 2ouoA1 LEU 387 HB2 -0.02 0.00 -0.01 -0.04 1.64 1.57 2ouoA1 LEU 387 HB3 -0.10 0.00 0.13 -0.04 1.64 1.62 2ouoA1 LEU 387 HG -0.10 0.00 -0.07 -0.04 1.64 1.43 2ouoA1 LEU 387 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.62 2ouoA1 LEU 387 HD23 -0.21 0.05 -0.08 -0.04 0.89 0.60 2ouoA1 HIS 388 H 0.05 0.08 -0.23 -0.55 8.41 7.77 2ouoA1 HIS 388 HA 0.04 0.21 0.37 -0.75 4.63 4.50 2ouoA1 HIS 388 HB2 0.03 0.05 0.08 -0.04 3.26 3.38 2ouoA1 HIS 388 HB3 0.03 0.00 0.08 -0.04 3.20 3.27 2ouoA1 HIS 388 HD2 0.04 0.03 -0.23 -0.04 6.97 6.77 2ouoA1 HIS 388 HE1 0.05 0.03 0.00 -0.04 7.75 7.79 2ouoA1 ASP 389 H -0.40 0.09 -0.42 -0.55 8.40 7.11 2ouoA1 ASP 389 HA -0.00 0.20 0.79 -0.75 4.63 4.86 2ouoA1 ASP 389 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 2ouoA1 ASP 389 HB3 -0.08 0.01 -0.00 -0.04 2.70 2.59 2ouoA1 TYR 390 H 0.02 0.52 -0.18 -0.55 8.29 8.10 2ouoA1 TYR 390 HA -0.38 0.08 0.28 -0.75 4.56 3.78 2ouoA1 TYR 390 HB2 -0.35 -0.01 0.18 -0.04 3.06 2.84 2ouoA1 TYR 390 HB3 -0.19 -0.01 0.17 -0.04 2.98 2.91 2ouoA1 TYR 390 HD2 -0.92 0.02 -0.07 -0.04 7.15 6.14 2ouoA1 TYR 390 HE2 -0.29 0.02 -0.03 -0.04 6.85 6.50 2ouoA1 CYS 391 H 0.04 0.14 -0.08 -0.55 8.50 8.06 2ouoA1 CYS 391 HA -0.10 0.29 0.40 -0.75 4.58 4.42 2ouoA1 CYS 391 HB2 0.01 -0.01 0.01 -0.04 2.97 2.94 2ouoA1 CYS 391 HB3 -0.02 0.06 0.02 -0.04 2.97 2.99 2ouoA1 ASP 392 H -0.04 0.08 -0.51 -0.55 8.40 7.39 2ouoA1 ASP 392 HA -0.04 0.08 0.56 -0.75 4.63 4.47 2ouoA1 ASP 392 HB2 -0.01 0.16 0.05 -0.04 2.71 2.87 2ouoA1 ASP 392 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 2ouoA1 ILE 393 H -0.13 0.32 -0.25 -0.55 8.25 7.64 2ouoA1 ILE 393 HA -0.05 0.11 0.69 -0.75 4.18 4.18 2ouoA1 ILE 393 HB -0.01 0.04 0.12 -0.04 1.89 2.00 2ouoA1 ILE 393 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.38 2ouoA1 ILE 393 HG13 0.01 -0.03 -0.14 -0.04 1.21 1.00 2ouoA1 ILE 393 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2ouoA1 ILE 393 HD13 0.13 -0.02 -0.04 -0.04 0.88 0.90 2ouoA1 ILE 394 H -0.34 0.59 0.15 -0.55 8.25 8.11 2ouoA1 ILE 394 HA -0.18 0.08 0.71 -0.75 4.18 4.04 2ouoA1 ILE 394 HB -0.88 -0.00 0.05 -0.04 1.89 1.02 2ouoA1 ILE 394 HG12 -0.71 0.01 -0.02 -0.04 1.49 0.73 2ouoA1 ILE 394 HG13 -0.82 -0.04 -0.02 -0.04 1.21 0.29 2ouoA1 ILE 394 HG23 -0.11 -0.03 -0.26 -0.04 0.93 0.50 2ouoA1 ILE 394 HD13 -0.10 0.04 -0.09 -0.04 0.88 0.69 2ouoA1 LYS 395 H -0.13 0.18 0.10 -0.55 8.42 8.01 2ouoA1 LYS 395 HA -0.22 0.18 0.44 -0.75 4.32 3.97 2ouoA1 HIS 396 H -0.05 0.05 -0.21 -0.55 8.41 7.65 2ouoA1 HIS 396 HA -0.01 0.22 0.82 -0.75 4.63 4.91 2ouoA1 HIS 396 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.25 2ouoA1 HIS 396 HB3 -0.02 0.03 0.03 -0.04 3.20 3.20 2ouoA1 HIS 396 HD2 -0.02 -0.02 -0.08 -0.04 6.97 6.80 2ouoA1 HIS 396 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 2ouoA1 PRO 397 HA 0.08 0.05 0.40 -0.51 4.44 4.46 2ouoA1 PRO 397 HB2 0.04 -0.02 -0.05 -0.04 2.28 2.21 2ouoA1 PRO 397 HB3 0.12 -0.02 0.06 -0.04 2.02 2.13 2ouoA1 PRO 397 HG2 0.06 0.01 0.00 -0.04 2.03 2.06 2ouoA1 PRO 397 HG3 0.12 0.08 -0.06 -0.04 2.03 2.14 2ouoA1 PRO 397 HD2 0.03 0.08 0.09 -0.04 3.68 3.85 2ouoA1 PRO 397 HD3 -0.03 0.28 -0.34 -0.04 3.65 3.52 2ouoA1 MET 398 H 0.01 0.30 0.23 -0.55 8.47 8.46 2ouoA1 MET 398 HA -0.01 0.04 0.46 -0.75 4.52 4.26 2ouoA1 MET 398 HB2 -0.03 0.17 -0.20 -0.04 2.15 2.05 2ouoA1 MET 398 HB3 -0.09 -0.02 -0.07 -0.04 2.03 1.81 2ouoA1 MET 398 HG2 -0.11 0.03 0.02 -0.04 2.63 2.53 2ouoA1 MET 398 HG3 -0.13 -0.01 -0.09 -0.04 2.56 2.28 2ouoA1 MET 398 HE3 0.01 0.07 0.02 -0.04 2.10 2.16 2ouoA1 ASP 399 H -0.03 0.23 0.19 -0.55 8.40 8.25 2ouoA1 ASP 399 HA -0.04 0.26 0.67 -0.75 4.63 4.76 2ouoA1 ASP 399 HB2 0.03 0.18 -0.36 -0.04 2.71 2.52 2ouoA1 ASP 399 HB3 -0.01 0.06 -0.44 -0.04 2.70 2.27 2ouoA1 MET 400 H 0.02 0.90 0.21 -0.55 8.47 9.05 2ouoA1 MET 400 HA -0.05 -0.00 0.25 -0.75 4.52 3.96 2ouoA1 MET 400 HB2 -0.18 0.10 0.05 -0.04 2.15 2.08 2ouoA1 MET 400 HB3 -0.52 -0.03 -0.03 -0.04 2.03 1.41 2ouoA1 MET 400 HG2 -0.26 -0.06 -0.03 -0.04 2.63 2.24 2ouoA1 MET 400 HG3 -0.14 0.03 0.02 -0.04 2.56 2.42 2ouoA1 MET 400 HE3 -1.07 0.04 -0.29 -0.04 2.10 0.74 2ouoA1 SER 401 H 0.18 0.38 -0.04 -0.55 8.46 8.43 2ouoA1 SER 401 HA 0.27 0.07 0.56 -0.75 4.49 4.63 2ouoA1 SER 401 HB2 0.12 -0.06 0.19 -0.04 3.95 4.16 2ouoA1 SER 401 HB3 0.09 -0.04 0.04 -0.04 3.93 3.99 2ouoA1 THR 402 H 0.07 0.12 -0.31 -0.55 8.28 7.61 2ouoA1 THR 402 HA 0.05 0.07 0.36 -0.75 4.39 4.12 2ouoA1 THR 402 HB 0.03 -0.00 0.12 -0.04 4.32 4.43 2ouoA1 THR 402 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 2ouoA1 ILE 403 H 0.07 0.48 -0.07 -0.55 8.25 8.18 2ouoA1 ILE 403 HA 0.25 -0.00 0.39 -0.75 4.18 4.07 2ouoA1 ILE 403 HB 0.07 0.11 0.12 -0.04 1.89 2.16 2ouoA1 ILE 403 HG12 -0.00 -0.05 -0.04 -0.04 1.49 1.36 2ouoA1 ILE 403 HG13 -0.03 0.12 0.02 -0.04 1.21 1.28 2ouoA1 ILE 403 HG23 0.16 -0.01 -0.09 -0.04 0.93 0.95 2ouoA1 ILE 403 HD13 -0.32 0.01 -0.25 -0.04 0.88 0.28 2ouoA1 LYS 404 H 0.20 0.61 -0.20 -0.55 8.42 8.48 2ouoA1 LYS 404 HA 0.20 -0.04 0.35 -0.75 4.32 4.07 2ouoA1 LYS 404 HB2 0.28 0.05 0.13 -0.04 1.87 2.29 2ouoA1 LYS 404 HB3 0.12 0.15 0.20 -0.04 1.79 2.22 2ouoA1 LYS 404 HG2 0.03 -0.01 -0.17 -0.04 1.46 1.27 2ouoA1 LYS 404 HG3 0.06 -0.06 0.02 -0.04 1.46 1.45 2ouoA1 LYS 404 HD2 -0.23 0.01 -0.02 -0.04 1.69 1.41 2ouoA1 LYS 404 HD3 -0.13 0.01 0.00 -0.04 1.68 1.53 2ouoA1 SER 405 H 0.08 0.56 -0.12 -0.55 8.46 8.44 2ouoA1 SER 405 HA 0.03 0.00 0.41 -0.75 4.49 4.18 2ouoA1 SER 405 HB2 0.03 0.13 0.18 -0.04 3.95 4.25 2ouoA1 SER 405 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 2ouoA1 LYS 406 H 0.05 0.56 -0.20 -0.55 8.42 8.27 2ouoA1 LYS 406 HA -0.12 0.04 0.37 -0.75 4.32 3.86 2ouoA1 LYS 406 HB2 -0.08 0.09 0.14 -0.04 1.87 1.98 2ouoA1 LYS 406 HB3 -0.73 -0.09 -0.08 -0.04 1.79 0.85 2ouoA1 LYS 406 HG2 -0.14 -0.02 -0.03 -0.04 1.46 1.23 2ouoA1 LYS 406 HG3 -0.04 0.13 -0.01 -0.04 1.46 1.50 2ouoA1 LYS 406 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 2ouoA1 LYS 406 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.52 2ouoA1 LYS 406 HE2 -0.52 -0.04 -0.12 -0.04 2.99 2.27 2ouoA1 LYS 406 HE3 -0.21 0.02 -0.06 -0.04 2.99 2.70 2ouoA1 LEU 407 H 0.20 0.69 -0.01 -0.55 8.37 8.71 2ouoA1 LEU 407 HA 0.20 -0.07 0.51 -0.75 4.35 4.24 2ouoA1 LEU 407 HB2 0.19 0.18 0.19 -0.04 1.64 2.16 2ouoA1 LEU 407 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.67 2ouoA1 LEU 407 HG 0.57 -0.01 0.01 -0.04 1.64 2.17 2ouoA1 LEU 407 HD13 0.12 -0.02 -0.13 -0.04 0.93 0.86 2ouoA1 LEU 407 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 2ouoA1 GLU 408 H 0.06 0.64 -0.12 -0.55 8.60 8.63 2ouoA1 GLU 408 HA 0.02 0.01 0.43 -0.75 4.29 4.00 2ouoA1 GLU 408 HB2 0.02 0.09 0.15 -0.04 2.09 2.31 2ouoA1 GLU 408 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 2ouoA1 GLU 408 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2ouoA1 GLU 408 HG3 0.04 0.04 0.06 -0.04 2.34 2.45 2ouoA1 ALA 409 H -0.01 0.45 -0.21 -0.55 8.40 8.08 2ouoA1 ALA 409 HA -0.01 0.11 0.71 -0.75 4.34 4.40 2ouoA1 ALA 409 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.41 2ouoA1 ARG 410 H -0.00 0.38 -0.59 -0.55 8.46 7.69 2ouoA1 ARG 410 HA 0.02 0.00 0.35 -0.75 4.34 3.96 2ouoA1 ARG 410 HB2 -0.00 0.11 -0.06 -0.04 1.90 1.90 2ouoA1 ARG 410 HB3 0.01 -0.07 0.16 -0.04 1.80 1.86 2ouoA1 GLU 411 H -0.13 0.61 -0.10 -0.55 8.60 8.43 2ouoA1 GLU 411 HA -0.08 0.17 0.63 -0.75 4.29 4.26 2ouoA1 GLU 411 HB2 -0.38 -0.05 -0.04 -0.04 2.09 1.58 2ouoA1 GLU 411 HB3 -0.21 -0.06 0.07 -0.04 1.99 1.75 2ouoA1 GLU 411 HG2 -0.08 0.05 -0.07 -0.04 2.34 2.20 2ouoA1 GLU 411 HG3 -0.10 0.04 -0.13 -0.04 2.34 2.11 2ouoA1 TYR 412 H -0.02 0.16 -0.23 -0.55 8.29 7.66 2ouoA1 TYR 412 HA 0.06 0.12 0.81 -0.75 4.56 4.79 2ouoA1 TYR 412 HB2 0.09 0.04 0.04 -0.04 3.06 3.18 2ouoA1 TYR 412 HB3 0.13 -0.04 0.01 -0.04 2.98 3.04 2ouoA1 TYR 412 HD2 0.11 -0.01 -0.15 -0.04 7.15 7.07 2ouoA1 TYR 412 HE2 0.11 0.09 -0.05 -0.04 6.85 6.97 2ouoA1 ARG 413 H 0.14 0.16 0.03 -0.55 8.46 8.24 2ouoA1 ARG 413 HA 0.07 0.19 0.45 -0.75 4.34 4.29 2ouoA1 ARG 413 HB2 0.08 -0.09 0.06 -0.04 1.90 1.90 2ouoA1 ARG 413 HB3 0.05 -0.00 0.01 -0.04 1.80 1.82 2ouoA1 ARG 413 HG2 0.04 0.03 0.02 -0.04 1.67 1.72 2ouoA1 ARG 413 HG3 0.05 0.06 -0.03 -0.04 1.67 1.71 2ouoA1 ARG 413 HD2 0.04 0.06 0.01 -0.04 3.22 3.28 2ouoA1 ARG 413 HD3 0.06 -0.07 0.02 -0.04 3.22 3.18 2ouoA1 ASP 414 H 0.16 0.10 -0.10 -0.55 8.40 8.00 2ouoA1 ASP 414 HA 0.07 0.22 0.49 -0.75 4.63 4.65 2ouoA1 ASP 414 HB2 0.06 -0.07 0.17 -0.04 2.71 2.83 2ouoA1 ASP 414 HB3 0.06 0.24 -0.07 -0.04 2.70 2.89 2ouoA1 ALA 415 H 0.07 0.25 0.13 -0.55 8.40 8.30 2ouoA1 ALA 415 HA 0.19 0.09 0.40 -0.75 4.34 4.27 2ouoA1 ALA 415 HB3 0.09 0.05 0.05 -0.04 1.41 1.56 2ouoA1 GLN 416 H 0.14 0.08 -0.18 -0.55 8.47 7.96 2ouoA1 GLN 416 HA 0.32 0.14 0.49 -0.75 4.36 4.57 2ouoA1 GLN 416 HB2 0.10 -0.03 0.05 -0.04 2.15 2.23 2ouoA1 GLN 416 HB3 0.11 0.07 -0.01 -0.04 2.02 2.15 2ouoA1 GLN 416 HG2 0.10 -0.04 0.00 -0.04 2.40 2.42 2ouoA1 GLN 416 HG3 0.08 0.06 0.00 -0.04 2.39 2.49 2ouoA1 GLN 416 HE21 0.21 0.06 -0.04 -0.04 6.97 7.16 2ouoA1 GLN 416 HE22 0.04 0.01 -0.04 -0.04 7.69 7.65 2ouoA1 GLU 417 H 0.13 0.08 -0.26 -0.55 8.60 8.00 2ouoA1 GLU 417 HA 0.07 0.11 0.46 -0.75 4.29 4.17 2ouoA1 GLU 417 HB2 0.25 -0.04 0.14 -0.04 2.09 2.40 2ouoA1 GLU 417 HB3 0.30 0.12 0.04 -0.04 1.99 2.40 2ouoA1 GLU 417 HG2 0.09 0.07 0.01 -0.04 2.34 2.47 2ouoA1 GLU 417 HG3 0.11 -0.09 0.04 -0.04 2.34 2.36 2ouoA1 PHE 418 H 0.03 0.31 -0.09 -0.55 8.34 8.04 2ouoA1 PHE 418 HA -1.40 0.06 0.55 -0.75 4.62 3.07 2ouoA1 PHE 418 HB2 -0.52 0.00 0.08 -0.04 3.15 2.67 2ouoA1 PHE 418 HB3 -0.10 0.07 0.16 -0.04 3.06 3.15 2ouoA1 PHE 418 HD2 -0.09 0.04 -0.04 -0.04 7.28 7.15 2ouoA1 PHE 418 HE2 0.19 0.02 -0.07 -0.04 7.38 7.48 2ouoA1 PHE 418 HZ 0.10 0.01 -0.04 -0.04 7.32 7.35 2ouoA1 GLY 419 H 0.12 0.66 -0.09 -0.55 8.43 8.57 2ouoA1 GLY 419 HA2 -0.60 -0.00 0.38 -0.51 4.01 3.27 2ouoA1 GLY 419 HA3 -0.37 0.10 0.28 -0.51 4.01 3.51 2ouoA1 ALA 420 H -0.11 0.48 -0.24 -0.55 8.40 7.99 2ouoA1 ALA 420 HA -0.11 0.01 0.43 -0.75 4.34 3.92 2ouoA1 ALA 420 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 2ouoA1 ASP 421 H -0.25 0.45 -0.20 -0.55 8.40 7.85 2ouoA1 ASP 421 HA -0.15 0.06 0.48 -0.75 4.63 4.27 2ouoA1 ASP 421 HB2 -0.20 0.14 0.20 -0.04 2.71 2.81 2ouoA1 ASP 421 HB3 -0.14 -0.06 -0.02 -0.04 2.70 2.44 2ouoA1 VAL 422 H -0.67 0.47 -0.11 -0.55 8.24 7.38 2ouoA1 VAL 422 HA -0.70 0.01 0.39 -0.75 4.13 3.07 2ouoA1 VAL 422 HB -1.32 0.09 0.13 -0.04 2.12 0.97 2ouoA1 VAL 422 HG13 -1.38 -0.01 -0.13 -0.04 0.97 -0.59 2ouoA1 VAL 422 HG23 -1.14 0.04 -0.02 -0.04 0.95 -0.22 2ouoA1 ARG 423 H -0.43 0.70 -0.09 -0.55 8.46 8.09 2ouoA1 ARG 423 HA -0.07 -0.01 0.51 -0.75 4.34 4.01 2ouoA1 ARG 423 HB2 -0.13 0.09 0.12 -0.04 1.90 1.95 2ouoA1 ARG 423 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 2ouoA1 ARG 423 HG2 -0.07 -0.07 -0.02 -0.04 1.67 1.47 2ouoA1 ARG 423 HG3 -0.20 0.27 0.06 -0.04 1.67 1.76 2ouoA1 ARG 423 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.13 2ouoA1 ARG 423 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.19 2ouoA1 LEU 424 H -0.21 0.56 -0.20 -0.55 8.37 7.98 2ouoA1 LEU 424 HA -0.08 -0.02 0.42 -0.75 4.35 3.92 2ouoA1 LEU 424 HB2 -0.09 0.02 0.11 -0.04 1.64 1.64 2ouoA1 LEU 424 HB3 -0.14 0.09 0.18 -0.04 1.64 1.73 2ouoA1 LEU 424 HG -0.06 -0.00 -0.28 -0.04 1.64 1.26 2ouoA1 LEU 424 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2ouoA1 LEU 424 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 2ouoA1 MET 425 H -0.31 0.58 -0.20 -0.55 8.47 7.99 2ouoA1 MET 425 HA -0.17 0.03 0.45 -0.75 4.52 4.07 2ouoA1 MET 425 HB2 -0.35 -0.03 -0.02 -0.04 2.15 1.71 2ouoA1 MET 425 HB3 -0.76 0.23 0.16 -0.04 2.03 1.62 2ouoA1 MET 425 HG2 -0.41 -0.02 -0.15 -0.04 2.63 2.00 2ouoA1 MET 425 HG3 -0.15 0.20 0.00 -0.04 2.56 2.57 2ouoA1 MET 425 HE3 -1.14 0.00 -0.03 -0.04 2.10 0.90 2ouoA1 PHE 426 H -0.48 0.42 -0.16 -0.55 8.34 7.57 2ouoA1 PHE 426 HA -0.50 0.02 0.41 -0.75 4.62 3.80 2ouoA1 PHE 426 HB2 -0.26 0.08 0.16 -0.04 3.15 3.08 2ouoA1 PHE 426 HB3 -0.46 -0.04 -0.02 -0.04 3.06 2.50 2ouoA1 PHE 426 HD2 -0.51 -0.03 -0.03 -0.04 7.28 6.67 2ouoA1 PHE 426 HE2 -0.69 -0.03 -0.04 -0.04 7.38 6.58 2ouoA1 PHE 426 HZ -0.31 -0.02 -0.22 -0.04 7.32 6.73 2ouoA1 SER 427 H -0.06 0.72 0.02 -0.55 8.46 8.60 2ouoA1 SER 427 HA 0.09 -0.02 0.50 -0.75 4.49 4.30 2ouoA1 SER 427 HB2 -0.01 0.08 0.15 -0.04 3.95 4.13 2ouoA1 SER 427 HB3 0.04 -0.05 0.04 -0.04 3.93 3.93 2ouoA1 ASN 428 H -0.07 0.69 -0.20 -0.55 8.53 8.40 2ouoA1 ASN 428 HA -0.01 -0.00 0.44 -0.75 4.76 4.43 2ouoA1 ASN 428 HB2 -0.01 0.18 0.17 -0.04 2.88 3.18 2ouoA1 ASN 428 HB3 0.04 -0.10 -0.03 -0.04 2.79 2.65 2ouoA1 ASN 428 HD21 0.01 0.56 0.03 -0.04 7.03 7.60 2ouoA1 ASN 428 HD22 0.01 -0.18 0.08 -0.04 7.74 7.62 2ouoA1 CYS 429 H -0.06 0.46 -0.12 -0.55 8.50 8.22 2ouoA1 CYS 429 HA 0.10 -0.03 0.59 -0.75 4.58 4.49 2ouoA1 CYS 429 HB2 0.15 0.03 0.16 -0.04 2.97 3.27 2ouoA1 CYS 429 HB3 -0.24 0.20 0.21 -0.04 2.97 3.10 2ouoA1 TYR 430 H -0.25 0.51 -0.04 -0.55 8.29 7.96 2ouoA1 TYR 430 HA 0.03 0.02 0.40 -0.75 4.56 4.25 2ouoA1 TYR 430 HB2 0.02 0.06 0.09 -0.04 3.06 3.19 2ouoA1 TYR 430 HB3 0.01 -0.04 0.03 -0.04 2.98 2.94 2ouoA1 TYR 430 HD2 0.01 -0.02 -0.07 -0.04 7.15 7.03 2ouoA1 TYR 430 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.70 2ouoA1 LYS 431 H 0.10 0.48 -0.18 -0.55 8.42 8.26 2ouoA1 LYS 431 HA 0.06 0.01 0.48 -0.75 4.32 4.11 2ouoA1 LYS 431 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 2ouoA1 LYS 431 HB3 0.03 0.04 0.16 -0.04 1.79 1.98 2ouoA1 LYS 431 HG2 0.01 0.01 -0.22 -0.04 1.46 1.22 2ouoA1 LYS 431 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 2ouoA1 LYS 431 HD2 0.00 -0.06 0.00 -0.04 1.69 1.59 2ouoA1 LYS 431 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2ouoA1 LYS 431 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 2ouoA1 LYS 431 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 2ouoA1 TYR 432 H 0.15 0.43 -0.14 -0.55 8.29 8.17 2ouoA1 TYR 432 HA -0.05 0.03 0.26 -0.75 4.56 4.04 2ouoA1 TYR 432 HB2 -0.13 -0.02 0.08 -0.04 3.06 2.94 2ouoA1 TYR 432 HB3 0.04 0.05 0.14 -0.04 2.98 3.16 2ouoA1 TYR 432 HD2 -0.05 0.02 -0.07 -0.04 7.15 7.02 2ouoA1 TYR 432 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.64 2ouoA1 ASN 433 H 0.07 0.42 -0.08 -0.55 8.53 8.40 2ouoA1 ASN 433 HA -0.22 0.06 0.58 -0.75 4.76 4.43 2ouoA1 ASN 433 HB2 0.02 0.18 0.06 -0.04 2.88 3.10 2ouoA1 ASN 433 HB3 -0.13 -0.09 0.05 -0.04 2.79 2.57 2ouoA1 ASN 433 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 2ouoA1 ASN 433 HD22 -0.26 0.03 0.04 -0.04 7.74 7.51 2ouoA1 PRO 434 HA -0.01 0.20 0.53 -0.51 4.44 4.65 2ouoA1 PRO 434 HB2 0.07 -0.16 0.03 -0.04 2.28 2.19 2ouoA1 PRO 434 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 2ouoA1 PRO 434 HG2 0.08 -0.01 0.10 -0.04 2.03 2.16 2ouoA1 PRO 434 HG3 -0.02 0.11 0.12 -0.04 2.03 2.19 2ouoA1 PRO 434 HD2 0.09 -0.04 0.23 -0.04 3.68 3.92 2ouoA1 PRO 434 HD3 -0.10 0.20 0.26 -0.04 3.65 3.96 2ouoA1 PRO 435 HA 0.04 0.16 0.31 -0.51 4.44 4.45 2ouoA1 PRO 435 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.27 2ouoA1 PRO 435 HB3 -0.01 0.08 0.14 -0.04 2.02 2.19 2ouoA1 PRO 435 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.06 2ouoA1 PRO 435 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 2ouoA1 PRO 435 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 2ouoA1 PRO 435 HD3 -0.00 0.24 0.26 -0.04 3.65 4.11 2ouoA1 ASP 436 H 0.03 0.06 -0.35 -0.55 8.40 7.60 2ouoA1 ASP 436 HA 0.02 0.20 0.73 -0.75 4.63 4.83 2ouoA1 ASP 436 HB2 0.00 -0.00 0.12 -0.04 2.71 2.79 2ouoA1 ASP 436 HB3 0.00 0.01 -0.01 -0.04 2.70 2.67 2ouoA1 HIS 437 H 0.14 0.55 -0.29 -0.55 8.41 8.27 2ouoA1 HIS 437 HA 0.01 0.04 0.43 -0.75 4.63 4.36 2ouoA1 HIS 437 HB2 0.01 0.11 0.15 -0.04 3.26 3.50 2ouoA1 HIS 437 HB3 0.03 -0.04 0.08 -0.04 3.20 3.24 2ouoA1 HIS 437 HD2 0.01 0.06 0.08 -0.04 6.97 7.07 2ouoA1 HIS 437 HE1 0.01 0.05 0.05 -0.04 7.75 7.81 2ouoA1 GLU 438 H -0.21 0.17 0.21 -0.55 8.60 8.22 2ouoA1 GLU 438 HA 0.05 0.10 0.49 -0.75 4.29 4.17 2ouoA1 GLU 438 HB2 -0.01 0.06 0.17 -0.04 2.09 2.26 2ouoA1 GLU 438 HB3 -0.02 -0.03 0.16 -0.04 1.99 2.06 2ouoA1 GLU 438 HG2 0.07 0.01 -0.18 -0.04 2.34 2.20 2ouoA1 GLU 438 HG3 0.06 -0.02 0.05 -0.04 2.34 2.38 2ouoA1 VAL 439 H 0.76 0.09 -0.24 -0.55 8.24 8.30 2ouoA1 VAL 439 HA 0.04 0.09 0.36 -0.75 4.13 3.86 2ouoA1 VAL 439 HB -0.00 -0.01 0.08 -0.04 2.12 2.14 2ouoA1 VAL 439 HG13 -0.26 0.02 -0.08 -0.04 0.97 0.60 2ouoA1 VAL 439 HG23 -0.24 0.02 0.04 -0.04 0.95 0.72 2ouoA1 VAL 440 H 0.17 0.28 -0.33 -0.55 8.24 7.81 2ouoA1 VAL 440 HA 0.23 0.06 0.50 -0.75 4.13 4.16 2ouoA1 VAL 440 HB 0.12 0.18 0.03 -0.04 2.12 2.41 2ouoA1 VAL 440 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.95 2ouoA1 VAL 440 HG23 0.15 -0.00 -0.13 -0.04 0.95 0.93 2ouoA1 ALA 441 H 0.09 0.33 -0.13 -0.55 8.40 8.14 2ouoA1 ALA 441 HA 0.01 0.03 0.49 -0.75 4.34 4.11 2ouoA1 ALA 441 HB3 0.02 0.04 0.10 -0.04 1.41 1.54 2ouoA1 MET 442 H 0.08 0.45 -0.15 -0.55 8.47 8.31 2ouoA1 MET 442 HA 0.05 -0.01 0.48 -0.75 4.52 4.29 2ouoA1 MET 442 HB2 0.11 0.06 0.19 -0.04 2.15 2.47 2ouoA1 MET 442 HB3 0.16 0.25 0.17 -0.04 2.03 2.57 2ouoA1 MET 442 HG2 0.11 -0.02 0.10 -0.04 2.63 2.78 2ouoA1 MET 442 HG3 0.07 0.09 0.07 -0.04 2.56 2.75 2ouoA1 MET 442 HE3 -0.32 0.08 0.08 -0.04 2.10 1.90 2ouoA1 ALA 443 H 0.19 0.57 -0.11 -0.55 8.40 8.50 2ouoA1 ALA 443 HA -0.31 0.00 0.43 -0.75 4.34 3.70 2ouoA1 ALA 443 HB3 0.08 0.04 0.15 -0.04 1.41 1.65 2ouoA1 ARG 444 H 0.02 0.58 -0.20 -0.55 8.46 8.30 2ouoA1 ARG 444 HA -0.15 -0.02 0.35 -0.75 4.34 3.76 2ouoA1 ARG 444 HB2 -0.06 0.14 0.17 -0.04 1.90 2.11 2ouoA1 ARG 444 HB3 -0.10 -0.06 0.00 -0.04 1.80 1.60 2ouoA1 ARG 444 HG2 -0.13 -0.07 0.02 -0.04 1.67 1.45 2ouoA1 ARG 444 HG3 0.02 0.21 0.05 -0.04 1.67 1.91 2ouoA1 ARG 444 HD2 -0.08 0.00 -0.02 -0.04 3.22 3.08 2ouoA1 ARG 444 HD3 -0.12 -0.05 -0.01 -0.04 3.22 3.00 2ouoA1 LYS 445 H -0.16 0.51 -0.16 -0.55 8.42 8.05 2ouoA1 LYS 445 HA -0.25 -0.01 0.47 -0.75 4.32 3.77 2ouoA1 LYS 445 HB2 -0.52 0.17 0.19 -0.04 1.87 1.66 2ouoA1 LYS 445 HB3 -1.21 -0.07 0.02 -0.04 1.79 0.49 2ouoA1 LYS 445 HG2 -0.27 -0.06 0.04 -0.04 1.46 1.13 2ouoA1 LYS 445 HG3 -0.20 0.19 0.10 -0.04 1.46 1.52 2ouoA1 LYS 445 HD2 -0.21 0.01 -0.03 -0.04 1.69 1.42 2ouoA1 LYS 445 HD3 -0.43 -0.05 -0.00 -0.04 1.68 1.16 2ouoA1 LYS 445 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.82 2ouoA1 LYS 445 HE3 -0.07 0.02 -0.05 -0.04 2.99 2.86 2ouoA1 LEU 446 H -0.12 0.64 -0.11 -0.55 8.37 8.24 2ouoA1 LEU 446 HA 0.12 0.02 0.56 -0.75 4.35 4.30 2ouoA1 LEU 446 HB2 0.23 0.07 0.03 -0.04 1.64 1.93 2ouoA1 LEU 446 HB3 -0.05 0.09 0.12 -0.04 1.64 1.77 2ouoA1 LEU 446 HG 0.20 -0.09 -0.06 -0.04 1.64 1.65 2ouoA1 LEU 446 HD13 0.09 -0.01 0.09 -0.04 0.93 1.06 2ouoA1 LEU 446 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 2ouoA1 GLN 447 H -0.55 0.73 -0.03 -0.55 8.47 8.07 2ouoA1 GLN 447 HA -0.44 -0.03 0.38 -0.75 4.36 3.51 2ouoA1 GLN 447 HB2 -1.66 0.06 0.07 -0.04 2.15 0.58 2ouoA1 GLN 447 HB3 -0.44 0.09 0.09 -0.04 2.02 1.71 2ouoA1 GLN 447 HG2 -0.13 -0.02 -0.12 -0.04 2.40 2.09 2ouoA1 GLN 447 HG3 -0.16 -0.08 0.05 -0.04 2.39 2.16 2ouoA1 GLN 447 HE21 0.10 0.02 -0.02 -0.04 6.97 7.02 2ouoA1 GLN 447 HE22 0.10 -0.04 -0.03 -0.04 7.69 7.67 2ouoA1 ASP 448 H -0.17 0.63 -0.19 -0.55 8.40 8.11 2ouoA1 ASP 448 HA -0.06 -0.03 0.45 -0.75 4.63 4.23 2ouoA1 ASP 448 HB2 -0.10 0.23 0.18 -0.04 2.71 2.98 2ouoA1 ASP 448 HB3 -0.05 -0.07 0.02 -0.04 2.70 2.55 2ouoA1 VAL 449 H -0.05 0.41 -0.27 -0.55 8.24 7.79 2ouoA1 VAL 449 HA -0.00 -0.00 0.34 -0.75 4.13 3.72 2ouoA1 VAL 449 HB -0.07 0.20 0.19 -0.04 2.12 2.40 2ouoA1 VAL 449 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.61 2ouoA1 VAL 449 HG23 -0.17 0.06 0.07 -0.04 0.95 0.86 2ouoA1 PHE 450 H 0.14 0.58 -0.04 -0.55 8.34 8.46 2ouoA1 PHE 450 HA 0.07 -0.01 0.39 -0.75 4.62 4.32 2ouoA1 PHE 450 HB2 0.09 0.01 0.07 -0.04 3.15 3.27 2ouoA1 PHE 450 HB3 0.04 0.11 0.17 -0.04 3.06 3.34 2ouoA1 PHE 450 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 2ouoA1 PHE 450 HE2 -0.21 -0.01 -0.06 -0.04 7.38 7.06 2ouoA1 PHE 450 HZ -1.41 -0.05 0.00 -0.04 7.32 5.82 2ouoA1 GLU 451 H 0.04 0.81 -0.06 -0.55 8.60 8.84 2ouoA1 GLU 451 HA -0.27 -0.02 0.22 -0.75 4.29 3.47 2ouoA1 GLU 451 HB2 -0.02 0.09 0.10 -0.04 2.09 2.22 2ouoA1 GLU 451 HB3 -0.01 -0.04 -0.00 -0.04 1.99 1.90 2ouoA1 GLU 451 HG2 0.14 0.18 0.07 -0.04 2.34 2.68 2ouoA1 GLU 451 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.27 2ouoA1 MET 452 H -0.04 0.53 -0.22 -0.55 8.47 8.19 2ouoA1 MET 452 HA -0.03 0.00 0.42 -0.75 4.52 4.16 2ouoA1 MET 452 HB2 -0.01 0.00 0.16 -0.04 2.15 2.26 2ouoA1 MET 452 HB3 -0.01 0.00 0.04 -0.04 2.03 2.02 2ouoA1 MET 452 HG2 -0.02 0.31 0.14 -0.04 2.63 3.02 2ouoA1 MET 452 HG3 -0.00 -0.06 0.02 -0.04 2.56 2.47 2ouoA1 MET 452 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.05 2ouoA1 ARG 453 H -0.04 0.60 -0.07 -0.55 8.46 8.40 2ouoA1 ARG 453 HA -0.01 0.05 0.40 -0.75 4.34 4.03 2ouoA1 ARG 453 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 2ouoA1 ARG 453 HB3 0.04 -0.07 -0.01 -0.04 1.80 1.72 2ouoA1 ARG 453 HG2 0.03 0.17 0.10 -0.04 1.67 1.93 2ouoA1 ARG 453 HG3 0.07 -0.04 0.01 -0.04 1.67 1.67 2ouoA1 ARG 453 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2ouoA1 ARG 453 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.13 2ouoA1 PHE 454 H -0.17 0.78 -0.04 -0.55 8.34 8.36 2ouoA1 PHE 454 HA -0.15 -0.02 0.34 -0.75 4.62 4.04 2ouoA1 PHE 454 HB2 -1.17 0.05 0.06 -0.04 3.15 2.05 2ouoA1 PHE 454 HB3 -0.57 0.05 0.04 -0.04 3.06 2.54 2ouoA1 PHE 454 HD2 0.03 0.02 -0.07 -0.04 7.28 7.23 2ouoA1 PHE 454 HE2 0.19 -0.02 -0.02 -0.04 7.38 7.49 2ouoA1 PHE 454 HZ 0.13 -0.05 -0.14 -0.04 7.32 7.21 2ouoA1 ALA 455 H -0.05 0.46 -0.32 -0.55 8.40 7.94 2ouoA1 ALA 455 HA -0.10 -0.01 0.38 -0.75 4.34 3.86 2ouoA1 ALA 455 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 2ouoA1 LYS 456 H -0.07 0.29 -0.43 -0.55 8.42 7.66 2ouoA1 LYS 456 HA -0.06 0.09 0.51 -0.75 4.32 4.11 2ouoA1 LYS 456 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 2ouoA1 LYS 456 HB3 -0.03 -0.08 0.15 -0.04 1.79 1.79 2ouoA1 LYS 456 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.32 2ouoA1 LYS 456 HG3 -0.03 0.05 -0.06 -0.04 1.46 1.37 2ouoA1 LYS 456 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 2ouoA1 LYS 456 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 2ouoA1 LYS 456 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2ouoA1 LYS 456 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2ouoA1 MET 457 H -0.16 0.24 -0.51 -0.55 8.47 7.50 2ouoA1 MET 457 HA -0.08 0.02 0.53 -0.75 4.52 4.24 2ouoA1 MET 457 HB2 -0.21 0.00 0.12 -0.04 2.15 2.02 2ouoA1 MET 457 HB3 -0.27 0.03 0.09 -0.04 2.03 1.84 2ouoA1 MET 457 HG2 -0.12 0.13 -0.18 -0.04 2.63 2.42 2ouoA1 MET 457 HG3 -0.09 -0.03 0.07 -0.04 2.56 2.47 2ouoA1 MET 457 HE3 -0.08 -0.01 -0.02 -0.04 2.10 1.96 2ouoA1 PRO 458 HA -0.05 0.07 0.53 -0.51 4.44 4.47 2ouoA1 PRO 458 HB2 -0.03 0.01 -0.04 -0.04 2.28 2.18 2ouoA1 PRO 458 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2ouoA1 PRO 458 HG2 -0.03 -0.04 0.08 -0.04 2.03 1.99 2ouoA1 PRO 458 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 2ouoA1 PRO 458 HD2 -0.04 -0.02 0.26 -0.04 3.68 3.83 2ouoA1 PRO 458 HD3 -0.04 0.27 0.26 -0.04 3.65 4.10 2ouoA1 ASP 459 H -0.04 0.14 0.08 -0.55 8.40 8.03 2ouoA1 ASP 459 HA -0.04 0.18 0.64 -0.75 4.63 4.65 2ouoA1 ASP 459 HB2 -0.04 -0.04 0.03 -0.04 2.71 2.61 2ouoA1 ASP 459 HB3 -0.07 0.14 -0.16 -0.04 2.70 2.57