============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 13 1.000 33.248 63.862 49.310 -99.200 -91.000 TYR 20 0.840 20.573 54.448 64.877 -99.200 -91.000 TYR 49 0.840 51.057 51.993 48.975 -99.200 -91.000 PHE 51 1.000 47.998 58.031 46.558 -99.200 -91.000 HIS 68 0.900 25.093 44.895 55.770 -99.200 -91.000 TYR 69 0.840 32.172 48.565 55.798 -99.200 -91.000 PHE 88 1.000 36.237 43.777 70.922 -99.200 -91.000 PHE 95 1.000 53.310 32.807 64.728 -99.200 -91.000 PHE 110 1.000 44.641 42.303 52.854 -99.200 -91.000 TRP 116 1.040 32.171 39.240 62.777 -99.200 -91.000 TRP6 116 1.020 33.342 41.232 63.331 -99.200 -91.000 TYR 130 0.840 41.932 31.949 67.142 -99.200 -91.000 HIS 142 0.900 36.233 46.699 52.743 -99.200 -91.000 TYR 150 0.840 38.566 51.690 42.879 -99.200 -91.000 PHE 154 1.000 42.169 58.812 45.793 -99.200 -91.000 TYR 171 0.840 67.106 65.873 45.269 -99.200 -91.000 HIS 195 0.900 45.915 48.916 37.145 -99.200 -91.000 PHE 240 1.000 53.773 44.684 46.521 -99.200 -91.000 PHE 249 1.000 59.264 33.604 46.505 -99.200 -91.000 PHE 252 1.000 52.732 31.068 37.037 -99.200 -91.000 PHE 259 1.000 51.122 26.187 28.283 -99.200 -91.000 HIS 330 0.900 62.934 35.840 38.145 -99.200 -91.000 PHE 339 1.000 62.969 38.368 48.417 -99.200 -91.000 HIS 346 0.900 54.101 21.796 39.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mydA1 GLU 385 HA 0.00 -0.11 0.19 -0.75 4.29 3.62 3mydA1 GLU 386 H 0.00 0.14 -0.09 -0.55 8.60 8.11 3mydA1 GLU 386 HA 0.00 0.05 0.42 -0.75 4.29 4.01 3mydA1 GLN 387 H 0.00 0.20 0.08 -0.55 8.47 8.20 3mydA1 GLN 387 HA 0.01 0.06 0.88 -0.75 4.36 4.55 3mydA1 ALA 388 H 0.00 0.08 0.09 -0.55 8.40 8.02 3mydA1 ALA 388 HA 0.00 0.21 0.70 -0.75 4.34 4.50 3mydA1 ALA 388 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 3mydA1 ILE 389 H 0.01 0.01 -0.21 -0.55 8.25 7.50 3mydA1 ILE 389 HA 0.01 0.18 0.41 -0.75 4.18 4.03 3mydA1 ILE 389 HB 0.01 0.04 0.04 -0.04 1.89 1.94 3mydA1 ILE 389 HG12 0.01 0.07 -0.04 -0.04 1.49 1.49 3mydA1 ILE 389 HG13 0.00 -0.15 -0.07 -0.04 1.21 0.96 3mydA1 ILE 389 HG23 0.01 0.03 -0.15 -0.04 0.93 0.78 3mydA1 ILE 389 HD13 0.01 0.03 -0.00 -0.04 0.88 0.87 3mydA1 ASP 390 H 0.01 0.15 0.04 -0.55 8.40 8.05 3mydA1 ASP 390 HA 0.02 0.09 0.42 -0.75 4.63 4.41 3mydA1 GLU 391 H 0.00 0.09 -0.57 -0.55 8.60 7.57 3mydA1 GLU 391 HA -0.00 0.09 0.53 -0.75 4.29 4.16 3mydA1 VAL 392 H 0.00 0.13 -0.27 -0.55 8.24 7.56 3mydA1 VAL 392 HA 0.00 0.04 0.47 -0.75 4.13 3.90 3mydA1 VAL 392 HB 0.01 0.01 0.23 -0.04 2.12 2.33 3mydA1 VAL 392 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 3mydA1 VAL 392 HG23 0.00 0.15 0.09 -0.04 0.95 1.15 3mydA1 LEU 393 H 0.01 0.40 -0.16 -0.55 8.37 8.08 3mydA1 LEU 393 HA 0.02 0.14 0.52 -0.75 4.35 4.27 3mydA1 LEU 393 HB2 0.02 -0.00 -0.02 -0.04 1.64 1.60 3mydA1 LEU 393 HB3 0.03 -0.04 0.06 -0.04 1.64 1.64 3mydA1 LEU 393 HG 0.01 0.07 -0.04 -0.04 1.64 1.65 3mydA1 LEU 393 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 3mydA1 LEU 393 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 3mydA1 LYS 394 H 0.01 0.19 -0.38 -0.55 8.42 7.69 3mydA1 LYS 394 HA 0.06 -0.08 0.40 -0.75 4.32 3.94 3mydA1 LYS 394 HB2 0.01 0.22 0.17 -0.04 1.87 2.22 3mydA1 LYS 394 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 3mydA1 LYS 394 HG2 -0.07 0.25 -0.12 -0.04 1.46 1.48 3mydA1 LYS 394 HG3 0.01 -0.09 0.02 -0.04 1.46 1.36 3mydA1 LYS 394 HD2 -0.06 -0.05 -0.07 -0.04 1.69 1.48 3mydA1 LYS 394 HD3 -0.09 -0.01 -0.12 -0.04 1.68 1.42 3mydA1 LYS 394 HE2 -0.39 0.14 -0.04 -0.04 2.99 2.65 3mydA1 LYS 394 HE3 -0.19 -0.05 -0.06 -0.04 2.99 2.65 3mydA1 ILE 395 H 0.13 0.07 0.21 -0.55 8.25 8.10 3mydA1 ILE 395 HA 0.04 0.16 0.81 -0.75 4.18 4.44 3mydA1 ILE 395 HB 0.10 0.06 0.08 -0.04 1.89 2.08 3mydA1 ILE 395 HG12 0.14 0.14 0.01 -0.04 1.49 1.74 3mydA1 ILE 395 HG13 0.08 -0.02 0.12 -0.04 1.21 1.35 3mydA1 ILE 395 HG23 0.31 -0.02 -0.05 -0.04 0.93 1.13 3mydA1 ILE 395 HD13 0.10 -0.01 0.01 -0.04 0.88 0.94 3mydA1 GLU 396 H 0.02 0.14 0.13 -0.55 8.60 8.34 3mydA1 GLU 396 HA -0.30 0.08 0.79 -0.75 4.29 4.10 3mydA1 GLU 396 HB2 -0.01 0.00 0.13 -0.04 2.09 2.17 3mydA1 GLU 396 HB3 -0.09 -0.01 0.04 -0.04 1.99 1.89 3mydA1 GLU 396 HG2 -0.11 0.02 -0.03 -0.04 2.34 2.18 3mydA1 GLU 396 HG3 -0.06 0.01 -0.06 -0.04 2.34 2.19 3mydA1 PHE 397 H -0.54 0.14 0.23 -0.55 8.34 7.61 3mydA1 PHE 397 HA 0.12 0.17 0.64 -0.75 4.62 4.80 3mydA1 PHE 397 HB2 0.05 0.16 0.11 -0.04 3.15 3.43 3mydA1 PHE 397 HB3 0.05 0.07 -0.14 -0.04 3.06 3.01 3mydA1 PHE 397 HD2 0.02 0.01 -0.58 -0.04 7.28 6.69 3mydA1 PHE 397 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 3mydA1 PHE 397 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 3mydA1 LEU 398 H 0.31 0.28 0.16 -0.55 8.37 8.58 3mydA1 LEU 398 HA 0.16 0.24 1.04 -0.75 4.35 5.04 3mydA1 LEU 398 HB2 0.29 0.03 0.09 -0.04 1.64 2.01 3mydA1 LEU 398 HB3 0.14 -0.05 0.09 -0.04 1.64 1.78 3mydA1 LEU 398 HG 0.09 0.03 -0.04 -0.04 1.64 1.69 3mydA1 LEU 398 HD13 0.14 0.00 -0.10 -0.04 0.93 0.93 3mydA1 LEU 398 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.76 3mydA1 GLU 399 H 0.14 0.88 0.37 -0.55 8.60 9.44 3mydA1 GLU 399 HA 0.13 0.26 1.04 -0.75 4.29 4.96 3mydA1 GLU 399 HB2 0.52 -0.00 -0.16 -0.04 2.09 2.41 3mydA1 GLU 399 HB3 0.16 -0.10 0.09 -0.04 1.99 2.10 3mydA1 GLU 399 HG2 0.10 -0.01 -0.46 -0.04 2.34 1.93 3mydA1 GLU 399 HG3 0.12 0.02 -0.18 -0.04 2.34 2.26 3mydA1 LEU 400 H 0.03 0.77 0.30 -0.55 8.37 8.92 3mydA1 LEU 400 HA 0.05 0.20 1.02 -0.75 4.35 4.86 3mydA1 LEU 400 HB2 -0.00 0.00 -0.01 -0.04 1.64 1.59 3mydA1 LEU 400 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 3mydA1 LEU 400 HG -0.00 -0.02 -0.34 -0.04 1.64 1.23 3mydA1 LEU 400 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.75 3mydA1 LEU 400 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.62 3mydA1 ALA 401 H 0.08 0.91 0.33 -0.55 8.40 9.18 3mydA1 ALA 401 HA 0.04 0.26 0.93 -0.75 4.34 4.81 3mydA1 ALA 401 HB3 0.06 -0.02 -0.08 -0.04 1.41 1.32 3mydA1 LEU 402 H 0.04 0.73 0.37 -0.55 8.37 8.96 3mydA1 LEU 402 HA 0.11 0.16 0.95 -0.75 4.35 4.82 3mydA1 LEU 402 HB2 0.01 -0.05 0.06 -0.04 1.64 1.61 3mydA1 LEU 402 HB3 0.02 0.01 -0.08 -0.04 1.64 1.55 3mydA1 LEU 402 HG 0.01 0.08 -0.23 -0.04 1.64 1.46 3mydA1 LEU 402 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.61 3mydA1 LEU 402 HD23 -0.00 0.00 -0.20 -0.04 0.89 0.65 3mydA1 GLY 403 H 0.11 0.58 0.27 -0.55 8.43 8.84 3mydA1 GLY 403 HA2 0.08 0.21 0.61 -0.51 4.01 4.40 3mydA1 GLY 403 HA3 0.09 0.21 0.27 -0.51 4.01 4.08 3mydA1 TYR 404 H 0.17 0.22 0.15 -0.55 8.29 8.28 3mydA1 TYR 404 HA 0.00 0.03 0.21 -0.75 4.56 4.05 3mydA1 TYR 404 HB2 -0.00 0.04 0.16 -0.04 3.06 3.22 3mydA1 TYR 404 HB3 -0.00 -0.01 0.18 -0.04 2.98 3.10 3mydA1 TYR 404 HD2 -0.01 -0.00 -0.10 -0.04 7.15 7.00 3mydA1 TYR 404 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 3mydA1 GLN 405 H 0.13 0.31 -0.05 -0.55 8.47 8.31 3mydA1 GLN 405 HA -0.01 0.05 0.41 -0.75 4.36 4.06 3mydA1 GLN 405 HB2 0.10 -0.10 -0.02 -0.04 2.15 2.09 3mydA1 GLN 405 HB3 0.03 0.07 -0.15 -0.04 2.02 1.93 3mydA1 GLN 405 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.36 3mydA1 GLN 405 HG3 -0.00 -0.02 0.10 -0.04 2.39 2.43 3mydA1 GLN 405 HE21 0.16 0.03 -0.01 -0.04 6.97 7.10 3mydA1 GLN 405 HE22 0.12 -0.03 0.00 -0.04 7.69 7.74 3mydA1 LEU 406 H -0.01 0.64 -0.23 -0.55 8.37 8.22 3mydA1 LEU 406 HA -0.04 0.09 0.70 -0.75 4.35 4.34 3mydA1 LEU 406 HB2 0.02 0.09 0.01 -0.04 1.64 1.71 3mydA1 LEU 406 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.53 3mydA1 LEU 406 HG 0.06 0.15 -0.02 -0.04 1.64 1.80 3mydA1 LEU 406 HD13 0.17 0.04 -0.31 -0.04 0.93 0.79 3mydA1 LEU 406 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 3mydA1 ILE 407 H -0.13 0.41 -0.18 -0.55 8.25 7.80 3mydA1 ILE 407 HA -0.08 0.04 0.27 -0.75 4.18 3.66 3mydA1 ILE 407 HB -0.27 0.14 0.10 -0.04 1.89 1.82 3mydA1 ILE 407 HG12 -0.07 -0.03 -0.04 -0.04 1.49 1.30 3mydA1 ILE 407 HG13 -0.09 0.06 -0.08 -0.04 1.21 1.06 3mydA1 ILE 407 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.68 3mydA1 ILE 407 HD13 -0.16 0.02 -0.00 -0.04 0.88 0.70 3mydA1 SER 408 H -0.13 0.25 -0.31 -0.55 8.46 7.72 3mydA1 SER 408 HA -0.07 0.01 0.44 -0.75 4.49 4.11 3mydA1 SER 408 HB2 -0.06 0.01 0.09 -0.04 3.95 3.96 3mydA1 SER 408 HB3 -0.09 0.03 0.07 -0.04 3.93 3.89 3mydA1 LEU 409 H -0.06 0.52 -0.39 -0.55 8.37 7.89 3mydA1 LEU 409 HA -0.04 0.11 0.61 -0.75 4.35 4.27 3mydA1 LEU 409 HB2 -0.05 0.28 0.10 -0.04 1.64 1.92 3mydA1 LEU 409 HB3 -0.05 -0.19 0.08 -0.04 1.64 1.44 3mydA1 LEU 409 HG -0.07 0.05 0.08 -0.04 1.64 1.66 3mydA1 LEU 409 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.77 3mydA1 LEU 409 HD23 -0.07 0.01 0.10 -0.04 0.89 0.89 3mydA1 ALA 410 H -0.05 0.58 -0.24 -0.55 8.40 8.14 3mydA1 ALA 410 HA -0.03 -0.13 0.60 -0.75 4.34 4.02 3mydA1 ALA 410 HB3 -0.04 0.05 0.02 -0.04 1.41 1.40 3mydA1 ASP 411 H -0.04 0.21 -0.29 -0.55 8.40 7.73 3mydA1 ASP 411 HA -0.03 0.06 0.53 -0.75 4.63 4.43 3mydA1 ASP 411 HB2 -0.05 0.08 0.08 -0.04 2.71 2.78 3mydA1 ASP 411 HB3 -0.04 0.10 0.23 -0.04 2.70 2.95 3mydA1 MET 412 H -0.02 0.23 0.26 -0.55 8.47 8.39 3mydA1 MET 412 HA -0.01 0.27 0.44 -0.75 4.52 4.47 3mydA1 MET 412 HB2 -0.01 -0.04 0.16 -0.04 2.15 2.22 3mydA1 MET 412 HB3 -0.01 0.03 0.04 -0.04 2.03 2.05 3mydA1 MET 412 HG2 -0.01 0.12 0.07 -0.04 2.63 2.77 3mydA1 MET 412 HG3 -0.02 0.05 0.07 -0.04 2.56 2.63 3mydA1 MET 412 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 3mydA1 LYS 413 H -0.01 0.06 -0.08 -0.55 8.42 7.83 3mydA1 LYS 413 HA -0.01 0.14 0.53 -0.75 4.32 4.23 3mydA1 LYS 413 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.79 3mydA1 LYS 413 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 3mydA1 LYS 413 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 3mydA1 LYS 413 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 3mydA1 LYS 413 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 3mydA1 LYS 413 HD3 -0.01 -0.10 0.05 -0.04 1.68 1.58 3mydA1 LYS 413 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 3mydA1 LYS 413 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3mydA1 GLN 414 H -0.01 0.13 -0.49 -0.55 8.47 7.55 3mydA1 GLN 414 HA -0.00 0.17 0.78 -0.75 4.36 4.55 3mydA1 GLN 414 HB2 -0.02 -0.12 0.06 -0.04 2.15 2.03 3mydA1 GLN 414 HB3 -0.02 0.19 0.14 -0.04 2.02 2.29 3mydA1 GLN 414 HG2 -0.02 0.02 0.07 -0.04 2.40 2.43 3mydA1 GLN 414 HG3 -0.01 0.03 0.16 -0.04 2.39 2.53 3mydA1 GLN 414 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 3mydA1 GLN 414 HE22 -0.02 0.02 0.02 -0.04 7.69 7.66 3mydA1 GLY 415 H -0.00 0.15 -0.39 -0.55 8.43 7.64 3mydA1 GLY 415 HA2 0.00 0.07 0.30 -0.51 4.01 3.88 3mydA1 GLY 415 HA3 0.01 0.09 0.57 -0.51 4.01 4.17 3mydA1 GLY 416 H -0.01 0.37 -0.17 -0.55 8.43 8.07 3mydA1 GLY 416 HA2 -0.01 -0.01 0.59 -0.51 4.01 4.07 3mydA1 GLY 416 HA3 -0.02 0.09 0.11 -0.51 4.01 3.68 3mydA1 ASP 417 H -0.01 0.08 0.23 -0.55 8.40 8.15 3mydA1 ASP 417 HA -0.01 0.20 0.86 -0.75 4.63 4.93 3mydA1 ASP 417 HB2 0.00 -0.06 0.14 -0.04 2.71 2.76 3mydA1 ASP 417 HB3 0.01 0.16 -0.08 -0.04 2.70 2.74 3mydA1 LEU 418 H -0.02 0.53 0.12 -0.55 8.37 8.45 3mydA1 LEU 418 HA -0.03 0.01 0.31 -0.75 4.35 3.89 3mydA1 LEU 418 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.54 3mydA1 LEU 418 HB3 -0.04 0.01 -0.21 -0.04 1.64 1.37 3mydA1 LEU 418 HG -0.05 0.02 -0.20 -0.04 1.64 1.37 3mydA1 LEU 418 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.81 3mydA1 LEU 418 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.64 3mydA1 LEU 419 H -0.03 0.16 -0.30 -0.55 8.37 7.66 3mydA1 LEU 419 HA -0.03 0.09 0.43 -0.75 4.35 4.08 3mydA1 LEU 419 HB2 -0.02 -0.00 0.09 -0.04 1.64 1.66 3mydA1 LEU 419 HB3 -0.03 0.04 -0.00 -0.04 1.64 1.61 3mydA1 LEU 419 HG -0.03 -0.08 0.08 -0.04 1.64 1.57 3mydA1 LEU 419 HD13 -0.03 0.02 0.06 -0.04 0.93 0.94 3mydA1 LEU 419 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 3mydA1 GLU 420 H -0.02 0.15 -0.08 -0.55 8.60 8.10 3mydA1 GLU 420 HA -0.02 0.07 0.48 -0.75 4.29 4.07 3mydA1 GLU 420 HB2 -0.01 0.03 0.01 -0.04 2.09 2.09 3mydA1 GLU 420 HB3 -0.01 0.00 0.09 -0.04 1.99 2.03 3mydA1 GLU 420 HG2 -0.01 -0.06 0.19 -0.04 2.34 2.42 3mydA1 GLU 420 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 3mydA1 ARG 421 H -0.01 0.56 -0.09 -0.55 8.46 8.37 3mydA1 ARG 421 HA -0.01 0.06 0.35 -0.75 4.34 4.00 3mydA1 ARG 421 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.81 3mydA1 ARG 421 HB3 -0.01 0.01 -0.10 -0.04 1.80 1.66 3mydA1 ARG 421 HG2 0.00 0.05 -0.04 -0.04 1.67 1.65 3mydA1 ARG 421 HG3 0.00 0.02 -0.05 -0.04 1.67 1.60 3mydA1 ARG 421 HD2 0.01 -0.13 -0.23 -0.04 3.22 2.83 3mydA1 ARG 421 HD3 0.01 0.02 -0.15 -0.04 3.22 3.06 3mydA1 ILE 422 H -0.03 0.71 -0.14 -0.55 8.25 8.25 3mydA1 ILE 422 HA -0.03 0.05 0.51 -0.75 4.18 3.96 3mydA1 ILE 422 HB -0.03 0.09 0.13 -0.04 1.89 2.03 3mydA1 ILE 422 HG12 -0.04 0.09 0.05 -0.04 1.49 1.55 3mydA1 ILE 422 HG13 -0.05 -0.06 -0.08 -0.04 1.21 0.97 3mydA1 ILE 422 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3mydA1 ILE 422 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.63 3mydA1 ARG 423 H -0.03 0.60 -0.08 -0.55 8.46 8.39 3mydA1 ARG 423 HA -0.03 0.00 0.49 -0.75 4.34 4.05 3mydA1 GLY 424 H -0.02 0.45 -0.37 -0.55 8.43 7.94 3mydA1 GLY 424 HA2 -0.03 0.04 0.56 -0.51 4.01 4.07 3mydA1 GLY 424 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 3mydA1 ILE 425 H -0.03 0.37 -0.37 -0.55 8.25 7.67 3mydA1 ILE 425 HA -0.02 0.07 0.50 -0.75 4.18 3.97 3mydA1 ILE 425 HB -0.03 0.17 0.17 -0.04 1.89 2.16 3mydA1 ILE 425 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.47 3mydA1 ILE 425 HG13 -0.01 0.13 0.08 -0.04 1.21 1.37 3mydA1 ILE 425 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.66 3mydA1 ILE 425 HD13 -0.02 0.01 0.05 -0.04 0.88 0.89 3mydA1 ARG 426 H -0.05 0.23 -0.11 -0.55 8.46 7.97 3mydA1 ARG 426 HA -0.13 0.06 0.30 -0.75 4.34 3.81 3mydA1 ARG 426 HB2 -0.07 0.02 0.05 -0.04 1.90 1.85 3mydA1 ARG 426 HB3 -0.06 0.09 0.08 -0.04 1.80 1.88 3mydA1 ARG 426 HG2 -0.08 -0.03 -0.19 -0.04 1.67 1.32 3mydA1 ARG 426 HG3 -0.09 0.08 -0.04 -0.04 1.67 1.57 3mydA1 ARG 426 HD2 -0.04 -0.09 -0.05 -0.04 3.22 3.00 3mydA1 ARG 426 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.08 3mydA1 LYS 427 H -0.05 0.18 -0.46 -0.55 8.42 7.53 3mydA1 LYS 427 HA -0.07 0.10 0.57 -0.75 4.32 4.18 3mydA1 LYS 428 H -0.04 0.36 -0.05 -0.55 8.42 8.13 3mydA1 LYS 428 HA -0.03 0.04 0.53 -0.75 4.32 4.10 3mydA1 LYS 428 HB2 -0.02 0.05 0.17 -0.04 1.87 2.03 3mydA1 LYS 428 HB3 -0.01 0.08 0.19 -0.04 1.79 2.00 3mydA1 LYS 428 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 3mydA1 LYS 428 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 3mydA1 LYS 428 HD2 -0.02 -0.03 0.07 -0.04 1.69 1.67 3mydA1 LYS 428 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3mydA1 LYS 428 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 3mydA1 LYS 428 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3mydA1 ILE 429 H -0.07 0.66 -0.05 -0.55 8.25 8.23 3mydA1 ILE 429 HA 0.07 0.06 0.37 -0.75 4.18 3.92 3mydA1 ILE 429 HB -0.22 0.05 0.03 -0.04 1.89 1.71 3mydA1 ILE 429 HG12 -0.05 0.05 -0.01 -0.04 1.49 1.45 3mydA1 ILE 429 HG13 -0.10 -0.04 -0.09 -0.04 1.21 0.94 3mydA1 ILE 429 HG23 -0.54 0.01 -0.18 -0.04 0.93 0.18 3mydA1 ILE 429 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 3mydA1 ALA 430 H -0.15 0.29 -0.36 -0.55 8.40 7.62 3mydA1 ALA 430 HA -0.25 0.19 0.47 -0.75 4.34 4.00 3mydA1 ALA 430 HB3 -0.10 0.03 0.14 -0.04 1.41 1.43 3mydA1 SER 431 H -0.07 0.43 -0.17 -0.55 8.46 8.11 3mydA1 SER 431 HA -0.05 0.07 0.49 -0.75 4.49 4.24 3mydA1 SER 431 HB2 -0.04 -0.05 0.08 -0.04 3.95 3.90 3mydA1 SER 431 HB3 -0.04 -0.01 0.11 -0.04 3.93 3.94 3mydA1 ASP 432 H -0.07 0.52 -0.07 -0.55 8.40 8.23 3mydA1 ASP 432 HA -0.21 0.11 0.72 -0.75 4.63 4.50 3mydA1 ASP 432 HB2 -0.03 0.01 0.10 -0.04 2.71 2.74 3mydA1 ASP 432 HB3 -0.53 0.03 0.02 -0.04 2.70 2.18 3mydA1 TYR 433 H -0.02 0.49 -0.05 -0.55 8.29 8.17 3mydA1 TYR 433 HA 0.03 0.13 0.94 -0.75 4.56 4.90 3mydA1 TYR 433 HB2 -0.09 0.11 0.06 -0.04 3.06 3.09 3mydA1 TYR 433 HB3 0.26 -0.05 0.01 -0.04 2.98 3.16 3mydA1 TYR 433 HD2 0.01 -0.06 -0.15 -0.04 7.15 6.91 3mydA1 TYR 433 HE2 -0.03 0.16 -0.06 -0.04 6.85 6.88 3mydA1 GLY 434 H -0.03 0.39 0.03 -0.55 8.43 8.27 3mydA1 GLY 434 HA2 0.01 0.19 0.30 -0.51 4.01 4.01 3mydA1 GLY 434 HA3 0.08 -0.09 0.10 -0.51 4.01 3.59 3mydA1 PHE 435 H -0.20 0.17 -0.14 -0.55 8.34 7.61 3mydA1 PHE 435 HA 0.04 0.16 0.58 -0.75 4.62 4.64 3mydA1 PHE 435 HB2 0.06 0.00 -0.05 -0.04 3.15 3.12 3mydA1 PHE 435 HB3 0.07 0.06 -0.16 -0.04 3.06 2.98 3mydA1 PHE 435 HD2 0.04 0.05 -0.43 -0.04 7.28 6.90 3mydA1 PHE 435 HE2 -0.21 -0.00 -0.15 -0.04 7.38 6.98 3mydA1 PHE 435 HZ -0.04 0.06 -0.15 -0.04 7.32 7.14 3mydA1 LEU 436 H 0.18 0.18 0.05 -0.55 8.37 8.23 3mydA1 LEU 436 HA -0.08 0.15 0.85 -0.75 4.35 4.52 3mydA1 LEU 436 HB2 0.07 -0.04 0.14 -0.04 1.64 1.77 3mydA1 LEU 436 HB3 0.02 0.05 -0.03 -0.04 1.64 1.64 3mydA1 LEU 436 HG 0.00 0.00 -0.16 -0.04 1.64 1.44 3mydA1 LEU 436 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3mydA1 LEU 436 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.81 3mydA1 MET 437 H -0.15 0.15 0.06 -0.55 8.47 7.98 3mydA1 MET 437 HA 0.03 0.18 0.80 -0.75 4.52 4.78 3mydA1 MET 437 HB2 -0.73 0.03 0.09 -0.04 2.15 1.49 3mydA1 MET 437 HB3 -0.39 -0.01 -0.01 -0.04 2.03 1.58 3mydA1 MET 437 HG2 -0.20 -0.09 0.01 -0.04 2.63 2.30 3mydA1 MET 437 HG3 -0.14 0.25 -0.39 -0.04 2.56 2.24 3mydA1 MET 437 HE3 -0.29 0.01 -0.10 -0.04 2.10 1.68 3mydA1 PRO 438 HA 0.05 0.04 0.66 -0.51 4.44 4.68 3mydA1 PRO 438 HB2 0.18 0.06 0.08 -0.04 2.28 2.56 3mydA1 PRO 438 HB3 0.12 -0.01 0.16 -0.04 2.02 2.25 3mydA1 PRO 438 HG2 0.24 0.13 0.14 -0.04 2.03 2.50 3mydA1 PRO 438 HG3 0.16 0.01 0.12 -0.04 2.03 2.28 3mydA1 PRO 438 HD2 0.24 0.03 0.20 -0.04 3.68 4.11 3mydA1 PRO 438 HD3 0.28 0.15 0.24 -0.04 3.65 4.28 3mydA1 GLN 439 H 0.02 0.05 0.14 -0.55 8.47 8.14 3mydA1 GLN 439 HA -0.02 0.02 0.37 -0.75 4.36 3.98 3mydA1 GLN 439 HB2 -0.02 0.01 0.15 -0.04 2.15 2.24 3mydA1 GLN 439 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 3mydA1 GLN 439 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.33 3mydA1 GLN 439 HG3 -0.05 0.13 -0.05 -0.04 2.39 2.38 3mydA1 GLN 439 HE21 -0.03 0.20 0.17 -0.04 6.97 7.27 3mydA1 GLN 439 HE22 -0.03 -0.04 0.07 -0.04 7.69 7.65 3mydA1 ILE 440 H -0.03 0.08 0.17 -0.55 8.25 7.92 3mydA1 ILE 440 HA 0.03 0.22 0.82 -0.75 4.18 4.50 3mydA1 ILE 440 HB -0.02 -0.02 0.07 -0.04 1.89 1.87 3mydA1 ILE 440 HG12 0.03 0.01 -0.01 -0.04 1.49 1.49 3mydA1 ILE 440 HG13 -0.02 -0.02 0.01 -0.04 1.21 1.14 3mydA1 ILE 440 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 3mydA1 ILE 440 HD13 -0.02 0.02 -0.03 -0.04 0.88 0.81 3mydA1 ARG 441 H -0.07 0.64 0.35 -0.55 8.46 8.83 3mydA1 ARG 441 HA -0.18 0.08 0.67 -0.75 4.34 4.16 3mydA1 ARG 441 HB2 -0.82 0.09 0.07 -0.04 1.90 1.19 3mydA1 ARG 441 HB3 -0.35 -0.08 -0.03 -0.04 1.80 1.30 3mydA1 ARG 441 HG2 -0.36 -0.02 -0.09 -0.04 1.67 1.16 3mydA1 ARG 441 HG3 -0.31 -0.00 0.01 -0.04 1.67 1.32 3mydA1 ARG 441 HD2 -2.12 -0.01 -0.08 -0.04 3.22 0.96 3mydA1 ARG 441 HD3 -0.52 -0.01 -0.06 -0.04 3.22 2.59 3mydA1 ILE 442 H -0.09 0.18 0.15 -0.55 8.25 7.93 3mydA1 ILE 442 HA -0.03 0.36 1.08 -0.75 4.18 4.84 3mydA1 ILE 442 HB -0.04 -0.05 0.10 -0.04 1.89 1.86 3mydA1 ILE 442 HG12 -0.05 0.01 -0.48 -0.04 1.49 0.93 3mydA1 ILE 442 HG13 -0.05 0.01 0.04 -0.04 1.21 1.16 3mydA1 ILE 442 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3mydA1 ILE 442 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 3mydA1 ARG 443 H 0.00 0.67 0.30 -0.55 8.46 8.88 3mydA1 ARG 443 HA -0.01 0.15 0.95 -0.75 4.34 4.68 3mydA1 ARG 443 HB2 0.03 -0.02 -0.06 -0.04 1.90 1.81 3mydA1 ARG 443 HB3 0.02 0.19 -0.06 -0.04 1.80 1.91 3mydA1 ARG 443 HG2 -0.00 0.02 -0.01 -0.04 1.67 1.63 3mydA1 ARG 443 HG3 -0.01 -0.04 -0.23 -0.04 1.67 1.35 3mydA1 ARG 443 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.16 3mydA1 ARG 443 HD3 0.07 -0.02 -0.10 -0.04 3.22 3.12 3mydA1 ASP 444 H 0.01 0.14 0.18 -0.55 8.40 8.18 3mydA1 ASP 444 HA 0.02 0.24 0.90 -0.75 4.63 5.03 3mydA1 ASP 444 HB2 0.03 0.02 0.03 -0.04 2.71 2.75 3mydA1 ASP 444 HB3 -0.00 -0.01 0.09 -0.04 2.70 2.74 3mydA1 ASN 445 H 0.05 0.89 0.07 -0.55 8.53 8.99 3mydA1 ASN 445 HA 0.04 0.10 0.52 -0.75 4.76 4.67 3mydA1 ASN 445 HB2 0.04 0.07 -0.12 -0.04 2.88 2.83 3mydA1 ASN 445 HB3 0.05 0.03 -0.08 -0.04 2.79 2.74 3mydA1 ASN 445 HD21 0.02 0.04 -0.11 -0.04 7.03 6.94 3mydA1 ASN 445 HD22 0.03 0.04 -0.11 -0.04 7.74 7.66 3mydA1 LEU 446 H 0.04 0.20 0.03 -0.55 8.37 8.10 3mydA1 LEU 446 HA 0.06 0.09 0.42 -0.75 4.35 4.17 3mydA1 LEU 446 HB2 0.03 0.03 0.05 -0.04 1.64 1.70 3mydA1 LEU 446 HB3 0.03 0.04 0.13 -0.04 1.64 1.80 3mydA1 LEU 446 HG 0.06 -0.04 -0.03 -0.04 1.64 1.59 3mydA1 LEU 446 HD13 0.05 0.02 0.01 -0.04 0.93 0.96 3mydA1 LEU 446 HD23 0.15 0.00 -0.04 -0.04 0.89 0.97 3mydA1 GLN 447 H 0.02 0.00 -0.27 -0.55 8.47 7.68 3mydA1 GLN 447 HA 0.00 0.13 0.55 -0.75 4.36 4.29 3mydA1 GLN 447 HB2 0.01 -0.00 -0.06 -0.04 2.15 2.05 3mydA1 GLN 447 HB3 0.00 0.04 0.05 -0.04 2.02 2.08 3mydA1 GLN 447 HG2 0.01 -0.10 -0.01 -0.04 2.40 2.27 3mydA1 GLN 447 HG3 0.01 0.04 -0.01 -0.04 2.39 2.38 3mydA1 GLN 447 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 3mydA1 GLN 447 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3mydA1 LEU 448 H 0.03 0.15 -0.44 -0.55 8.37 7.55 3mydA1 LEU 448 HA -0.01 0.11 0.54 -0.75 4.35 4.24 3mydA1 LEU 448 HB2 0.05 0.11 0.01 -0.04 1.64 1.78 3mydA1 LEU 448 HB3 0.06 0.08 -0.04 -0.04 1.64 1.70 3mydA1 LEU 448 HG 0.04 -0.14 -0.14 -0.04 1.64 1.36 3mydA1 LEU 448 HD13 0.08 -0.01 -0.32 -0.04 0.93 0.64 3mydA1 LEU 448 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 3mydA1 PRO 449 HA -0.08 0.15 0.61 -0.51 4.44 4.61 3mydA1 PRO 449 HB2 -0.65 -0.10 0.09 -0.04 2.28 1.59 3mydA1 PRO 449 HB3 -0.34 0.04 0.12 -0.04 2.02 1.80 3mydA1 PRO 449 HG2 -0.51 0.05 0.09 -0.04 2.03 1.62 3mydA1 PRO 449 HG3 -0.21 0.09 0.09 -0.04 2.03 1.96 3mydA1 PRO 449 HD2 -0.10 0.07 0.20 -0.04 3.68 3.81 3mydA1 PRO 449 HD3 -0.09 0.24 0.17 -0.04 3.65 3.94 3mydA1 PRO 450 HA 0.09 -0.09 0.32 -0.51 4.44 4.25 3mydA1 PRO 450 HB2 0.06 0.06 0.00 -0.04 2.28 2.36 3mydA1 PRO 450 HB3 0.10 -0.01 0.15 -0.04 2.02 2.23 3mydA1 PRO 450 HG2 0.00 0.05 0.12 -0.04 2.03 2.16 3mydA1 PRO 450 HG3 -0.00 0.09 0.13 -0.04 2.03 2.21 3mydA1 PRO 450 HD2 -0.04 0.11 0.27 -0.04 3.68 3.97 3mydA1 PRO 450 HD3 -0.02 0.28 0.27 -0.04 3.65 4.13 3mydA1 THR 451 H 0.10 0.11 -0.27 -0.55 8.28 7.67 3mydA1 THR 451 HA 0.06 0.11 0.72 -0.75 4.39 4.53 3mydA1 THR 451 HB 0.01 0.18 0.20 -0.04 4.32 4.67 3mydA1 THR 451 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 3mydA1 HIS 452 H 0.23 0.43 -0.19 -0.55 8.41 8.33 3mydA1 HIS 452 HA -0.00 0.22 0.98 -0.75 4.63 5.07 3mydA1 HIS 452 HB2 -0.00 0.03 0.15 -0.04 3.26 3.40 3mydA1 HIS 452 HB3 -0.06 0.09 0.14 -0.04 3.20 3.33 3mydA1 HIS 452 HD2 -0.04 0.03 -0.01 -0.04 6.97 6.91 3mydA1 HIS 452 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 3mydA1 TYR 453 H -0.32 0.58 0.35 -0.55 8.29 8.35 3mydA1 TYR 453 HA 0.05 0.23 0.89 -0.75 4.56 4.98 3mydA1 TYR 453 HB2 0.02 0.07 0.06 -0.04 3.06 3.17 3mydA1 TYR 453 HB3 0.03 -0.05 -0.04 -0.04 2.98 2.88 3mydA1 TYR 453 HD2 0.01 0.04 -0.32 -0.04 7.15 6.84 3mydA1 TYR 453 HE2 0.06 0.04 -0.33 -0.04 6.85 6.58 3mydA1 GLU 454 H 0.18 0.61 0.33 -0.55 8.60 9.18 3mydA1 GLU 454 HA 0.01 0.22 1.03 -0.75 4.29 4.80 3mydA1 GLU 454 HB2 0.03 0.01 -0.21 -0.04 2.09 1.88 3mydA1 GLU 454 HB3 0.06 -0.07 0.04 -0.04 1.99 1.98 3mydA1 GLU 454 HG2 0.02 -0.04 -0.20 -0.04 2.34 2.08 3mydA1 GLU 454 HG3 0.01 0.12 0.08 -0.04 2.34 2.51 3mydA1 ILE 455 H 0.03 0.85 0.37 -0.55 8.25 8.95 3mydA1 ILE 455 HA 0.05 0.38 1.22 -0.75 4.18 5.07 3mydA1 ILE 455 HB -0.03 -0.04 0.08 -0.04 1.89 1.86 3mydA1 ILE 455 HG12 0.00 0.01 -0.10 -0.04 1.49 1.37 3mydA1 ILE 455 HG13 0.12 -0.08 -0.39 -0.04 1.21 0.82 3mydA1 ILE 455 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 3mydA1 ILE 455 HD13 -0.05 0.00 -0.25 -0.04 0.88 0.54 3mydA1 LYS 456 H 0.04 0.76 0.40 -0.55 8.42 9.06 3mydA1 LYS 456 HA -0.05 0.30 0.90 -0.75 4.32 4.72 3mydA1 LYS 456 HB2 0.04 -0.01 -0.02 -0.04 1.87 1.84 3mydA1 LYS 456 HB3 -0.02 -0.13 -0.26 -0.04 1.79 1.34 3mydA1 LYS 456 HG2 -0.02 0.01 -0.54 -0.04 1.46 0.87 3mydA1 LYS 456 HG3 0.01 -0.03 -0.46 -0.04 1.46 0.94 3mydA1 LYS 456 HD2 0.03 -0.03 -0.18 -0.04 1.69 1.48 3mydA1 LYS 456 HD3 -0.00 0.02 -0.22 -0.04 1.68 1.44 3mydA1 LYS 456 HE2 0.00 0.04 -0.12 -0.04 2.99 2.87 3mydA1 LYS 456 HE3 0.02 -0.03 -0.15 -0.04 2.99 2.78 3mydA1 LEU 457 H -0.11 0.72 0.19 -0.55 8.37 8.61 3mydA1 LEU 457 HA -0.06 0.24 0.96 -0.75 4.35 4.74 3mydA1 LEU 457 HB2 -0.16 0.01 -0.10 -0.04 1.64 1.36 3mydA1 LEU 457 HB3 -0.29 0.07 0.10 -0.04 1.64 1.49 3mydA1 LEU 457 HG -0.23 -0.01 -0.24 -0.04 1.64 1.12 3mydA1 LEU 457 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.64 3mydA1 LEU 457 HD23 -0.36 0.02 -0.06 -0.04 0.89 0.45 3mydA1 LYS 458 H -0.17 0.37 0.19 -0.55 8.42 8.26 3mydA1 LYS 458 HA -0.21 0.02 0.35 -0.75 4.32 3.72 3mydA1 LYS 458 HB2 -0.12 0.18 0.18 -0.04 1.87 2.06 3mydA1 LYS 458 HB3 -0.12 0.01 0.22 -0.04 1.79 1.86 3mydA1 LYS 458 HG2 -0.13 -0.03 0.03 -0.04 1.46 1.28 3mydA1 LYS 458 HG3 -0.16 -0.03 -0.18 -0.04 1.46 1.04 3mydA1 LYS 458 HD2 -0.14 0.03 -0.06 -0.04 1.69 1.48 3mydA1 LYS 458 HD3 -0.11 0.04 -0.04 -0.04 1.68 1.53 3mydA1 LYS 458 HE2 -0.08 0.00 0.02 -0.04 2.99 2.89 3mydA1 LYS 458 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.85 3mydA1 GLY 459 H -0.15 0.07 -0.29 -0.55 8.43 7.51 3mydA1 GLY 459 HA2 -0.06 -0.03 0.18 -0.51 4.01 3.58 3mydA1 GLY 459 HA3 -0.08 0.11 0.37 -0.51 4.01 3.91 3mydA1 ILE 460 H -0.09 0.43 -0.56 -0.55 8.25 7.47 3mydA1 ILE 460 HA -0.04 0.14 1.03 -0.75 4.18 4.55 3mydA1 ILE 460 HB -0.04 -0.01 0.02 -0.04 1.89 1.82 3mydA1 ILE 460 HG12 -0.09 -0.02 -0.15 -0.04 1.49 1.19 3mydA1 ILE 460 HG13 -0.05 0.14 -0.27 -0.04 1.21 1.00 3mydA1 ILE 460 HG23 -0.08 0.11 -0.01 -0.04 0.93 0.91 3mydA1 ILE 460 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 3mydA1 VAL 461 H -0.03 0.14 0.12 -0.55 8.24 7.93 3mydA1 VAL 461 HA -0.03 0.12 0.54 -0.75 4.13 4.01 3mydA1 VAL 461 HB -0.01 0.01 0.14 -0.04 2.12 2.22 3mydA1 VAL 461 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 3mydA1 VAL 461 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.92 3mydA1 ILE 462 H -0.07 0.53 0.49 -0.55 8.25 8.65 3mydA1 ILE 462 HA -0.03 0.21 0.96 -0.75 4.18 4.57 3mydA1 ILE 462 HB -0.33 0.02 0.09 -0.04 1.89 1.63 3mydA1 ILE 462 HG12 -0.18 -0.05 -0.14 -0.04 1.49 1.07 3mydA1 ILE 462 HG13 -0.11 0.00 -0.18 -0.04 1.21 0.89 3mydA1 ILE 462 HG23 -0.50 0.05 -0.10 -0.04 0.93 0.34 3mydA1 ILE 462 HD13 -0.29 -0.00 -0.16 -0.04 0.88 0.39 3mydA1 GLY 463 H -0.02 0.26 0.32 -0.55 8.43 8.43 3mydA1 GLY 463 HA2 0.04 0.16 0.56 -0.51 4.01 4.26 3mydA1 GLY 463 HA3 -0.04 0.06 0.30 -0.51 4.01 3.82 3mydA1 GLU 464 H 0.06 0.40 0.23 -0.55 8.60 8.73 3mydA1 GLU 464 HA -0.17 0.07 0.54 -0.75 4.29 3.98 3mydA1 GLU 464 HB2 -0.11 0.11 0.25 -0.04 2.09 2.30 3mydA1 GLU 464 HB3 -0.04 -0.00 0.15 -0.04 1.99 2.06 3mydA1 GLU 464 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.24 3mydA1 GLU 464 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.19 3mydA1 GLY 465 H -0.96 0.46 0.30 -0.55 8.43 7.68 3mydA1 GLY 465 HA2 -0.27 0.13 0.40 -0.51 4.01 3.77 3mydA1 GLY 465 HA3 -0.36 0.04 0.44 -0.51 4.01 3.62 3mydA1 MET 466 H -0.05 0.35 0.22 -0.55 8.47 8.45 3mydA1 MET 466 HA -0.01 0.21 0.69 -0.75 4.52 4.66 3mydA1 MET 466 HB2 -0.20 0.07 -0.08 -0.04 2.15 1.90 3mydA1 MET 466 HB3 -0.98 0.01 -0.23 -0.04 2.03 0.79 3mydA1 MET 466 HG2 -0.17 -0.00 -0.12 -0.04 2.63 2.29 3mydA1 MET 466 HG3 -0.08 -0.02 -0.04 -0.04 2.56 2.38 3mydA1 MET 466 HE3 -0.09 0.04 -0.19 -0.04 2.10 1.82 3mydA1 VAL 467 H 0.08 0.46 0.25 -0.55 8.24 8.48 3mydA1 VAL 467 HA 0.27 0.17 0.68 -0.75 4.13 4.49 3mydA1 VAL 467 HB 0.12 -0.02 -0.02 -0.04 2.12 2.16 3mydA1 VAL 467 HG13 0.29 0.02 -0.19 -0.04 0.97 1.05 3mydA1 VAL 467 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 3mydA1 MET 468 H -1.83 0.18 0.01 -0.55 8.47 6.29 3mydA1 MET 468 HA -0.45 0.20 0.80 -0.75 4.52 4.32 3mydA1 MET 468 HB2 -1.36 -0.03 0.13 -0.04 2.15 0.85 3mydA1 MET 468 HB3 -0.55 -0.00 0.02 -0.04 2.03 1.45 3mydA1 MET 468 HG2 -0.64 0.06 -0.08 -0.04 2.63 1.93 3mydA1 MET 468 HG3 -2.10 0.00 -0.06 -0.04 2.56 0.37 3mydA1 MET 468 HE3 -0.18 0.00 -0.04 -0.04 2.10 1.84 3mydA1 PRO 469 HA -0.17 0.00 0.17 -0.51 4.44 3.93 3mydA1 PRO 469 HB2 -0.10 0.04 0.02 -0.04 2.28 2.21 3mydA1 PRO 469 HB3 -0.09 0.00 0.07 -0.04 2.02 1.97 3mydA1 PRO 469 HG2 -0.10 -0.00 0.06 -0.04 2.03 1.95 3mydA1 PRO 469 HG3 -0.07 0.10 -0.01 -0.04 2.03 2.02 3mydA1 PRO 469 HD2 -0.18 0.04 0.18 -0.04 3.68 3.67 3mydA1 PRO 469 HD3 -0.15 0.37 0.22 -0.04 3.65 4.05 3mydA1 ASP 470 H -0.20 0.05 -0.39 -0.55 8.40 7.31 3mydA1 ASP 470 HA -0.14 0.22 0.80 -0.75 4.63 4.76 3mydA1 ASP 470 HB2 -0.04 -0.00 0.18 -0.04 2.71 2.80 3mydA1 ASP 470 HB3 -0.07 0.02 0.01 -0.04 2.70 2.62 3mydA1 LYS 471 H -0.31 0.52 -0.21 -0.55 8.42 7.86 3mydA1 LYS 471 HA 0.03 0.07 0.86 -0.75 4.32 4.53 3mydA1 LYS 471 HB2 -0.26 0.00 0.03 -0.04 1.87 1.59 3mydA1 LYS 471 HB3 0.19 0.08 0.14 -0.04 1.79 2.15 3mydA1 LYS 471 HG2 -0.15 -0.14 -0.45 -0.04 1.46 0.69 3mydA1 LYS 471 HG3 -0.17 -0.01 -0.12 -0.04 1.46 1.12 3mydA1 LYS 471 HD2 0.08 -0.04 -0.33 -0.04 1.69 1.37 3mydA1 LYS 471 HD3 0.05 0.05 0.01 -0.04 1.68 1.75 3mydA1 LYS 471 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 3mydA1 LYS 471 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 3mydA1 PHE 472 H 0.42 0.65 0.37 -0.55 8.34 9.23 3mydA1 PHE 472 HA 0.31 0.14 0.93 -0.75 4.62 5.25 3mydA1 PHE 472 HB2 0.10 -0.00 -0.08 -0.04 3.15 3.12 3mydA1 PHE 472 HB3 0.09 0.05 -0.04 -0.04 3.06 3.12 3mydA1 PHE 472 HD2 0.08 -0.05 -0.19 -0.04 7.28 7.08 3mydA1 PHE 472 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.30 3mydA1 PHE 472 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 3mydA1 LEU 473 H 0.18 0.75 0.37 -0.55 8.37 9.13 3mydA1 LEU 473 HA -0.35 0.27 0.99 -0.75 4.35 4.50 3mydA1 LEU 473 HB2 -0.75 -0.08 0.01 -0.04 1.64 0.78 3mydA1 LEU 473 HB3 -0.19 -0.03 0.12 -0.04 1.64 1.50 3mydA1 LEU 473 HG -0.36 0.08 -0.15 -0.04 1.64 1.17 3mydA1 LEU 473 HD13 -1.43 0.01 -0.22 -0.04 0.93 -0.75 3mydA1 LEU 473 HD23 -0.27 -0.02 -0.11 -0.04 0.89 0.45 3mydA1 ALA 474 H -0.14 0.63 0.40 -0.55 8.40 8.74 3mydA1 ALA 474 HA 0.04 0.34 1.04 -0.75 4.34 5.00 3mydA1 ALA 474 HB3 -0.15 -0.02 -0.06 -0.04 1.41 1.13 3mydA1 MET 475 H 0.19 0.59 0.34 -0.55 8.47 9.04 3mydA1 MET 475 HA 0.11 0.18 1.11 -0.75 4.52 5.16 3mydA1 MET 475 HB2 0.04 -0.03 -0.03 -0.04 2.15 2.09 3mydA1 MET 475 HB3 0.02 0.16 -0.12 -0.04 2.03 2.05 3mydA1 MET 475 HG2 -0.03 0.12 -0.08 -0.04 2.63 2.60 3mydA1 MET 475 HG3 -0.03 -0.13 -0.48 -0.04 2.56 1.88 3mydA1 MET 475 HE3 0.00 0.05 -0.06 -0.04 2.10 2.05 3mydA1 ASN 476 H 0.03 0.26 0.14 -0.55 8.53 8.41 3mydA1 ASN 476 HA -0.23 0.05 0.88 -0.75 4.76 4.71 3mydA1 ASN 476 HB2 -0.16 -0.01 0.09 -0.04 2.88 2.76 3mydA1 ASN 476 HB3 -0.07 0.13 0.19 -0.04 2.79 3.00 3mydA1 ASN 476 HD21 -0.13 0.07 -0.00 -0.04 7.03 6.93 3mydA1 ASN 476 HD22 -0.11 0.01 0.00 -0.04 7.74 7.61 3mydA1 THR 477 H -0.03 0.18 0.12 -0.55 8.28 8.00 3mydA1 THR 477 HA -0.04 0.34 0.94 -0.75 4.39 4.88 3mydA1 THR 477 HB 0.03 0.08 0.21 -0.04 4.32 4.60 3mydA1 THR 477 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 3mydA1 GLY 478 H -0.13 -0.08 -0.15 -0.55 8.43 7.53 3mydA1 GLY 478 HA2 -0.24 0.04 0.26 -0.51 4.01 3.56 3mydA1 GLY 478 HA3 -0.39 0.23 0.63 -0.51 4.01 3.97 3mydA1 PHE 479 H -0.04 -0.09 0.06 -0.55 8.34 7.72 3mydA1 PHE 479 HA -0.06 0.24 0.81 -0.75 4.62 4.85 3mydA1 PHE 479 HB2 -0.06 0.06 0.02 -0.04 3.15 3.13 3mydA1 PHE 479 HB3 -0.05 -0.02 0.16 -0.04 3.06 3.11 3mydA1 PHE 479 HD2 -0.04 -0.04 -0.10 -0.04 7.28 7.06 3mydA1 PHE 479 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.26 3mydA1 PHE 479 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.20 3mydA1 VAL 480 H -0.13 -0.14 0.06 -0.55 8.24 7.48 3mydA1 VAL 480 HA -0.16 0.32 0.48 -0.75 4.13 4.03 3mydA1 VAL 480 HB -0.24 -0.06 0.05 -0.04 2.12 1.82 3mydA1 VAL 480 HG13 -0.19 0.03 -0.44 -0.04 0.97 0.33 3mydA1 VAL 480 HG23 -0.87 -0.04 -0.11 -0.04 0.95 -0.12 3mydA1 ASN 481 H -0.02 0.66 0.28 -0.55 8.53 8.91 3mydA1 ASN 481 HA -0.00 0.11 0.70 -0.75 4.76 4.81 3mydA1 ASN 481 HB2 0.02 0.08 0.12 -0.04 2.88 3.05 3mydA1 ASN 481 HB3 0.03 -0.10 0.29 -0.04 2.79 2.97 3mydA1 ASN 481 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.93 3mydA1 ASN 481 HD22 0.03 -0.04 0.05 -0.04 7.74 7.74 3mydA1 ARG 482 H 0.05 0.15 0.17 -0.55 8.46 8.28 3mydA1 ARG 482 HA 0.03 0.12 0.80 -0.75 4.34 4.53 3mydA1 ARG 482 HB2 0.03 0.00 0.00 -0.04 1.90 1.89 3mydA1 ARG 482 HB3 0.05 -0.04 0.12 -0.04 1.80 1.89 3mydA1 ARG 482 HG2 0.06 0.28 -0.27 -0.04 1.67 1.69 3mydA1 ARG 482 HG3 0.03 -0.04 0.01 -0.04 1.67 1.63 3mydA1 ARG 482 HD2 0.04 -0.02 -0.07 -0.04 3.22 3.13 3mydA1 ARG 482 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 3mydA1 GLU 483 H 0.06 0.12 0.09 -0.55 8.60 8.32 3mydA1 GLU 483 HA 0.27 0.03 0.43 -0.75 4.29 4.26 3mydA1 GLU 483 HB2 0.06 -0.04 0.09 -0.04 2.09 2.16 3mydA1 GLU 483 HB3 0.09 0.09 -0.07 -0.04 1.99 2.06 3mydA1 GLU 483 HG2 0.11 -0.00 0.00 -0.04 2.34 2.41 3mydA1 GLU 483 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 3mydA1 ILE 484 H 0.17 0.09 0.10 -0.55 8.25 8.06 3mydA1 ILE 484 HA 0.02 0.20 0.85 -0.75 4.18 4.50 3mydA1 ILE 484 HB -0.09 -0.04 0.08 -0.04 1.89 1.80 3mydA1 ILE 484 HG12 -0.65 -0.04 -0.01 -0.04 1.49 0.75 3mydA1 ILE 484 HG13 -0.25 0.05 -0.33 -0.04 1.21 0.64 3mydA1 ILE 484 HG23 0.02 0.03 -0.14 -0.04 0.93 0.80 3mydA1 ILE 484 HD13 -0.55 -0.01 -0.09 -0.04 0.88 0.18 3mydA1 GLU 485 H -0.01 0.09 0.13 -0.55 8.60 8.26 3mydA1 GLU 485 HA 0.01 0.14 0.66 -0.75 4.29 4.35 3mydA1 GLU 485 HB2 0.00 -0.06 0.07 -0.04 2.09 2.07 3mydA1 GLU 485 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 3mydA1 GLU 485 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 3mydA1 GLU 485 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 3mydA1 GLY 486 H 0.02 0.33 0.22 -0.55 8.43 8.45 3mydA1 GLY 486 HA2 0.05 -0.02 0.32 -0.51 4.01 3.84 3mydA1 GLY 486 HA3 0.03 0.11 0.40 -0.51 4.01 4.05 3mydA1 ILE 487 H 0.14 0.52 0.29 -0.55 8.25 8.65 3mydA1 ILE 487 HA 0.08 0.20 0.96 -0.75 4.18 4.68 3mydA1 ILE 487 HB 0.28 -0.11 0.21 -0.04 1.89 2.23 3mydA1 ILE 487 HG12 0.08 0.04 0.03 -0.04 1.49 1.59 3mydA1 ILE 487 HG13 0.09 -0.07 -0.06 -0.04 1.21 1.13 3mydA1 ILE 487 HG23 0.15 0.05 -0.04 -0.04 0.93 1.04 3mydA1 ILE 487 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.89 3mydA1 PRO 488 HA 0.02 0.24 0.70 -0.51 4.44 4.89 3mydA1 PRO 488 HB2 0.04 -0.00 0.02 -0.04 2.28 2.29 3mydA1 PRO 488 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 3mydA1 PRO 488 HG2 0.03 0.01 0.11 -0.04 2.03 2.15 3mydA1 PRO 488 HG3 0.03 0.05 0.09 -0.04 2.03 2.17 3mydA1 PRO 488 HD2 0.06 0.05 0.26 -0.04 3.68 4.02 3mydA1 PRO 488 HD3 0.05 0.26 0.40 -0.04 3.65 4.32 3mydA1 THR 489 H -0.02 0.62 0.43 -0.55 8.28 8.75 3mydA1 THR 489 HA 0.04 0.09 0.44 -0.75 4.39 4.21 3mydA1 THR 489 HB 0.15 0.07 -0.27 -0.04 4.32 4.23 3mydA1 THR 489 HG23 -0.32 -0.02 -0.41 -0.04 1.22 0.43 3mydA1 LYS 490 H 0.02 0.18 0.08 -0.55 8.42 8.14 3mydA1 LYS 490 HA -0.02 0.28 0.68 -0.75 4.32 4.50 3mydA1 LYS 490 HB2 0.01 -0.09 0.10 -0.04 1.87 1.85 3mydA1 LYS 490 HB3 -0.00 0.07 -0.11 -0.04 1.79 1.70 3mydA1 LYS 490 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.37 3mydA1 LYS 490 HG3 0.00 0.25 -0.12 -0.04 1.46 1.56 3mydA1 LYS 490 HD2 0.00 0.03 -0.38 -0.04 1.69 1.31 3mydA1 LYS 490 HD3 0.01 -0.08 -0.16 -0.04 1.68 1.41 3mydA1 LYS 490 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3mydA1 LYS 490 HE3 0.01 0.09 -0.05 -0.04 2.99 3.00 3mydA1 GLU 491 H -0.05 0.69 0.04 -0.55 8.60 8.73 3mydA1 GLU 491 HA -0.08 0.05 0.49 -0.75 4.29 4.00 3mydA1 GLU 491 HB2 -0.11 0.01 -0.03 -0.04 2.09 1.92 3mydA1 GLU 491 HB3 -0.02 0.22 0.09 -0.04 1.99 2.24 3mydA1 GLU 491 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.24 3mydA1 GLU 491 HG3 0.01 0.08 -0.07 -0.04 2.34 2.32 3mydA1 PRO 492 HA -0.15 0.18 0.29 -0.51 4.44 4.24 3mydA1 PRO 492 HB2 -0.93 0.06 -0.05 -0.04 2.28 1.32 3mydA1 PRO 492 HB3 -0.15 0.03 0.12 -0.04 2.02 1.98 3mydA1 PRO 492 HG2 -0.14 0.03 0.02 -0.04 2.03 1.90 3mydA1 PRO 492 HG3 0.09 0.00 0.02 -0.04 2.03 2.10 3mydA1 PRO 492 HD2 -0.04 0.03 0.17 -0.04 3.68 3.80 3mydA1 PRO 492 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 3mydA1 ALA 493 H -0.16 0.04 -0.17 -0.55 8.40 7.57 3mydA1 ALA 493 HA -0.28 0.15 0.41 -0.75 4.34 3.87 3mydA1 ALA 493 HB3 -0.32 -0.00 -0.08 -0.04 1.41 0.97 3mydA1 PHE 494 H 0.03 -0.10 -0.16 -0.55 8.34 7.55 3mydA1 PHE 494 HA 0.01 0.31 0.87 -0.75 4.62 5.05 3mydA1 PHE 494 HB2 -0.00 -0.09 -0.10 -0.04 3.15 2.91 3mydA1 PHE 494 HB3 0.01 0.05 0.01 -0.04 3.06 3.09 3mydA1 PHE 494 HD2 0.02 -0.04 -0.11 -0.04 7.28 7.11 3mydA1 PHE 494 HE2 0.05 -0.00 -0.12 -0.04 7.38 7.27 3mydA1 PHE 494 HZ 0.06 0.03 -0.09 -0.04 7.32 7.27 3mydA1 GLY 495 H 0.03 0.15 -0.05 -0.55 8.43 8.01 3mydA1 GLY 495 HA2 0.01 0.09 0.24 -0.51 4.01 3.84 3mydA1 GLY 495 HA3 0.04 0.10 0.47 -0.51 4.01 4.10 3mydA1 MET 496 H 0.08 -0.09 -0.15 -0.55 8.47 7.76 3mydA1 MET 496 HA 0.01 0.15 0.54 -0.75 4.52 4.47 3mydA1 MET 496 HB2 0.04 -0.15 0.01 -0.04 2.15 2.01 3mydA1 MET 496 HB3 0.00 0.14 0.05 -0.04 2.03 2.18 3mydA1 MET 496 HG2 -0.00 0.22 -0.00 -0.04 2.63 2.81 3mydA1 MET 496 HG3 0.06 -0.05 -0.22 -0.04 2.56 2.31 3mydA1 MET 496 HE3 0.01 -0.05 -0.11 -0.04 2.10 1.92 3mydA1 ASP 497 H -0.01 0.16 0.19 -0.55 8.40 8.20 3mydA1 ASP 497 HA -0.02 0.18 0.70 -0.75 4.63 4.74 3mydA1 ASP 497 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 3mydA1 ASP 497 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 3mydA1 ALA 498 H -0.05 0.56 0.45 -0.55 8.40 8.82 3mydA1 ALA 498 HA -0.03 0.13 0.65 -0.75 4.34 4.34 3mydA1 ALA 498 HB3 -0.20 -0.01 -0.12 -0.04 1.41 1.04 3mydA1 LEU 499 H -0.12 0.56 0.32 -0.55 8.37 8.59 3mydA1 LEU 499 HA -0.05 0.35 0.83 -0.75 4.35 4.73 3mydA1 LEU 499 HB2 -0.08 -0.05 -0.01 -0.04 1.64 1.46 3mydA1 LEU 499 HB3 -0.01 -0.01 -0.20 -0.04 1.64 1.38 3mydA1 LEU 499 HG 0.02 -0.04 -0.42 -0.04 1.64 1.16 3mydA1 LEU 499 HD13 -0.02 0.00 -0.21 -0.04 0.93 0.65 3mydA1 LEU 499 HD23 0.02 -0.01 -0.27 -0.04 0.89 0.59 3mydA1 TRP 500 H 0.11 0.66 0.24 -0.55 7.97 8.43 3mydA1 TRP 500 HA 0.03 0.23 0.94 -0.75 4.62 5.07 3mydA1 TRP 500 HB2 0.01 0.01 0.20 -0.04 3.23 3.41 3mydA1 TRP 500 HB3 0.01 -0.05 0.00 -0.04 3.23 3.16 3mydA1 TRP 500 HD1 0.01 0.09 -0.09 -0.04 7.22 7.18 3mydA1 TRP 500 HE1 0.00 0.07 -0.11 -0.04 10.20 10.13 3mydA1 TRP 500 HE3 0.01 0.15 -0.20 -0.04 7.59 7.50 3mydA1 TRP 500 HZ2 0.01 0.15 0.06 -0.04 7.44 7.62 3mydA1 TRP 500 HZ3 -0.07 0.05 -0.29 -0.04 7.13 6.79 3mydA1 TRP 500 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 3mydA1 ILE 501 H 0.36 0.82 0.41 -0.55 8.25 9.29 3mydA1 ILE 501 HA 0.13 0.12 0.91 -0.75 4.18 4.59 3mydA1 ILE 501 HB 0.04 -0.04 0.05 -0.04 1.89 1.89 3mydA1 ILE 501 HG12 0.10 0.12 -0.18 -0.04 1.49 1.48 3mydA1 ILE 501 HG13 0.18 -0.09 -0.28 -0.04 1.21 0.98 3mydA1 ILE 501 HG23 -0.03 0.04 -0.29 -0.04 0.93 0.61 3mydA1 ILE 501 HD13 -0.04 -0.02 -0.29 -0.04 0.88 0.49 3mydA1 ASP 502 H 0.09 0.16 0.16 -0.55 8.40 8.26 3mydA1 ASP 502 HA 0.17 0.17 0.71 -0.75 4.63 4.92 3mydA1 ASP 502 HB2 0.07 0.08 0.13 -0.04 2.71 2.95 3mydA1 ASP 502 HB3 0.06 -0.04 0.08 -0.04 2.70 2.76 3mydA1 ALA 503 H 0.23 0.27 0.21 -0.55 8.40 8.57 3mydA1 ALA 503 HA -0.10 0.10 0.41 -0.75 4.34 4.00 3mydA1 ALA 503 HB3 0.13 0.04 0.10 -0.04 1.41 1.65 3mydA1 LYS 504 H 0.04 0.09 -0.24 -0.55 8.42 7.76 3mydA1 LYS 504 HA -0.02 0.11 0.42 -0.75 4.32 4.08 3mydA1 LYS 504 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 3mydA1 LYS 504 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 3mydA1 LYS 504 HG2 0.03 -0.12 -0.08 -0.04 1.46 1.25 3mydA1 LYS 504 HG3 0.01 0.05 -0.17 -0.04 1.46 1.31 3mydA1 LYS 504 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 3mydA1 LYS 504 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 3mydA1 LYS 504 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3mydA1 LYS 504 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 3mydA1 ASN 505 H 0.01 0.63 -0.51 -0.55 8.53 8.11 3mydA1 ASN 505 HA -0.01 0.13 0.73 -0.75 4.76 4.85 3mydA1 ASN 505 HB2 0.01 0.16 0.02 -0.04 2.88 3.03 3mydA1 ASN 505 HB3 -0.03 0.01 0.07 -0.04 2.79 2.81 3mydA1 ASN 505 HD21 0.01 0.01 -0.06 -0.04 7.03 6.96 3mydA1 ASN 505 HD22 0.00 0.06 -0.08 -0.04 7.74 7.68 3mydA1 LYS 506 H -0.06 0.44 -0.15 -0.55 8.42 8.10 3mydA1 LYS 506 HA -0.07 0.04 0.18 -0.75 4.32 3.72 3mydA1 LYS 506 HB2 -0.15 0.11 0.16 -0.04 1.87 1.95 3mydA1 LYS 506 HB3 -0.15 0.00 -0.03 -0.04 1.79 1.57 3mydA1 LYS 506 HG2 -0.29 -0.02 -0.05 -0.04 1.46 1.06 3mydA1 LYS 506 HG3 -0.20 -0.01 -0.01 -0.04 1.46 1.20 3mydA1 LYS 506 HD2 -1.31 -0.08 0.01 -0.04 1.69 0.27 3mydA1 LYS 506 HD3 -0.41 0.13 0.13 -0.04 1.68 1.48 3mydA1 LYS 506 HE2 -0.37 0.01 -0.03 -0.04 2.99 2.56 3mydA1 LYS 506 HE3 -1.05 -0.02 -0.05 -0.04 2.99 1.82 3mydA1 GLU 507 H -0.05 0.16 -0.25 -0.55 8.60 7.92 3mydA1 GLU 507 HA -0.03 0.09 0.30 -0.75 4.29 3.89 3mydA1 GLU 507 HB2 -0.03 0.02 0.07 -0.04 2.09 2.10 3mydA1 GLU 507 HB3 -0.02 0.01 0.06 -0.04 1.99 1.99 3mydA1 GLU 507 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.09 3mydA1 GLU 507 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.30 3mydA1 GLU 508 H -0.02 0.16 -0.12 -0.55 8.60 8.07 3mydA1 GLU 508 HA 0.01 0.07 0.55 -0.75 4.29 4.16 3mydA1 GLU 508 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.14 3mydA1 GLU 508 HB3 -0.01 0.06 0.10 -0.04 1.99 2.09 3mydA1 GLU 508 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 3mydA1 GLU 508 HG3 0.02 0.02 -0.22 -0.04 2.34 2.12 3mydA1 ALA 509 H -0.03 0.52 -0.20 -0.55 8.40 8.14 3mydA1 ALA 509 HA -0.04 0.02 0.35 -0.75 4.34 3.91 3mydA1 ALA 509 HB3 -0.12 0.02 -0.01 -0.04 1.41 1.26 3mydA1 ILE 510 H 0.01 0.59 -0.17 -0.55 8.25 8.13 3mydA1 ILE 510 HA 0.07 0.12 0.36 -0.75 4.18 3.97 3mydA1 ILE 510 HB -0.00 0.10 0.16 -0.04 1.89 2.10 3mydA1 ILE 510 HG12 0.02 0.06 0.01 -0.04 1.49 1.54 3mydA1 ILE 510 HG13 0.00 0.01 -0.01 -0.04 1.21 1.17 3mydA1 ILE 510 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 3mydA1 ILE 510 HD13 -0.03 -0.04 -0.05 -0.04 0.88 0.73 3mydA1 ILE 511 H 0.03 0.34 -0.16 -0.55 8.25 7.91 3mydA1 ILE 511 HA 0.02 0.02 0.45 -0.75 4.18 3.92 3mydA1 ILE 511 HB 0.02 0.07 0.22 -0.04 1.89 2.16 3mydA1 ILE 511 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 3mydA1 ILE 511 HG13 0.01 0.06 0.08 -0.04 1.21 1.32 3mydA1 ILE 511 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 3mydA1 ILE 511 HD13 0.00 -0.05 -0.08 -0.04 0.88 0.71 3mydA1 GLN 512 H 0.10 0.46 -0.32 -0.55 8.47 8.17 3mydA1 GLN 512 HA 0.07 0.05 0.63 -0.75 4.36 4.35 3mydA1 GLN 512 HB2 0.27 0.08 0.15 -0.04 2.15 2.61 3mydA1 GLN 512 HB3 0.19 -0.03 0.24 -0.04 2.02 2.38 3mydA1 GLN 512 HG2 0.08 0.10 0.01 -0.04 2.40 2.54 3mydA1 GLN 512 HG3 0.11 0.05 -0.01 -0.04 2.39 2.49 3mydA1 GLN 512 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 3mydA1 GLN 512 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.62 3mydA1 GLY 513 H 0.08 0.44 -0.50 -0.55 8.43 7.90 3mydA1 GLY 513 HA2 0.03 0.07 0.25 -0.51 4.01 3.85 3mydA1 GLY 513 HA3 0.02 0.18 0.39 -0.51 4.01 4.09 3mydA1 TYR 514 H 0.27 0.41 -0.12 -0.55 8.29 8.30 3mydA1 TYR 514 HA 0.03 0.10 0.62 -0.75 4.56 4.55 3mydA1 TYR 514 HB2 0.01 -0.01 -0.18 -0.04 3.06 2.83 3mydA1 TYR 514 HB3 0.01 -0.03 -0.11 -0.04 2.98 2.81 3mydA1 TYR 514 HD2 0.00 0.06 -0.25 -0.04 7.15 6.93 3mydA1 TYR 514 HE2 0.00 0.10 -0.12 -0.04 6.85 6.79 3mydA1 THR 515 H 0.12 0.48 0.33 -0.55 8.28 8.66 3mydA1 THR 515 HA 0.06 0.17 0.86 -0.75 4.39 4.73 3mydA1 THR 515 HB 0.06 -0.03 0.10 -0.04 4.32 4.41 3mydA1 THR 515 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 3mydA1 ILE 516 H 0.05 0.22 0.11 -0.55 8.25 8.08 3mydA1 ILE 516 HA 0.06 0.35 1.06 -0.75 4.18 4.90 3mydA1 ILE 516 HB 0.02 -0.00 0.06 -0.04 1.89 1.93 3mydA1 ILE 516 HG12 -0.03 -0.06 -0.10 -0.04 1.49 1.26 3mydA1 ILE 516 HG13 0.03 0.03 -0.17 -0.04 1.21 1.06 3mydA1 ILE 516 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.68 3mydA1 ILE 516 HD13 0.04 0.02 -0.48 -0.04 0.88 0.42 3mydA1 ILE 517 H 0.08 0.84 0.37 -0.55 8.25 8.99 3mydA1 ILE 517 HA 0.10 0.13 0.89 -0.75 4.18 4.54 3mydA1 ILE 517 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 3mydA1 ILE 517 HG12 0.04 0.02 -0.13 -0.04 1.49 1.39 3mydA1 ILE 517 HG13 0.05 0.11 -0.47 -0.04 1.21 0.85 3mydA1 ILE 517 HG23 0.05 0.03 -0.12 -0.04 0.93 0.85 3mydA1 ILE 517 HD13 0.02 0.03 -0.24 -0.04 0.88 0.64 3mydA1 ASP 518 H 0.14 0.12 0.16 -0.55 8.40 8.27 3mydA1 ASP 518 HA 0.18 0.27 0.96 -0.75 4.63 5.28 3mydA1 ASP 518 HB2 0.02 0.09 0.20 -0.04 2.71 2.98 3mydA1 ASP 518 HB3 0.45 0.07 0.06 -0.04 2.70 3.24 3mydA1 PRO 519 HA 0.22 0.06 0.35 -0.51 4.44 4.55 3mydA1 PRO 519 HB2 -0.05 -0.03 0.13 -0.04 2.28 2.28 3mydA1 PRO 519 HB3 -0.02 -0.02 -0.06 -0.04 2.02 1.88 3mydA1 PRO 519 HG2 -0.23 0.26 0.16 -0.04 2.03 2.18 3mydA1 PRO 519 HG3 -0.06 0.11 0.06 -0.04 2.03 2.09 3mydA1 PRO 519 HD2 -0.22 0.07 0.29 -0.04 3.68 3.78 3mydA1 PRO 519 HD3 -0.25 0.29 0.42 -0.04 3.65 4.07 3mydA1 SER 520 H -0.01 0.19 -0.05 -0.55 8.46 8.05 3mydA1 SER 520 HA -0.03 0.07 0.36 -0.75 4.49 4.13 3mydA1 SER 520 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 3mydA1 SER 520 HB3 -0.01 0.04 -0.09 -0.04 3.93 3.83 3mydA1 THR 521 H 0.04 0.10 -0.28 -0.55 8.28 7.60 3mydA1 THR 521 HA 0.02 0.05 0.37 -0.75 4.39 4.08 3mydA1 THR 521 HB 0.06 0.12 0.08 -0.04 4.32 4.53 3mydA1 THR 521 HG23 0.05 0.02 -0.03 -0.04 1.22 1.21 3mydA1 VAL 522 H 0.06 0.41 -0.23 -0.55 8.24 7.93 3mydA1 VAL 522 HA 0.04 0.04 0.34 -0.75 4.13 3.80 3mydA1 VAL 522 HB 0.14 0.10 0.12 -0.04 2.12 2.44 3mydA1 VAL 522 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 3mydA1 VAL 522 HG23 0.02 0.03 -0.13 -0.04 0.95 0.84 3mydA1 ILE 523 H -0.02 0.52 -0.08 -0.55 8.25 8.12 3mydA1 ILE 523 HA -0.17 0.02 0.33 -0.75 4.18 3.60 3mydA1 ILE 523 HB -0.15 0.09 0.09 -0.04 1.89 1.88 3mydA1 ILE 523 HG12 -0.78 -0.02 -0.11 -0.04 1.49 0.53 3mydA1 ILE 523 HG13 -0.12 0.08 -0.03 -0.04 1.21 1.10 3mydA1 ILE 523 HG23 -0.42 -0.01 -0.19 -0.04 0.93 0.27 3mydA1 ILE 523 HD13 -0.17 -0.02 -0.13 -0.04 0.88 0.51 3mydA1 ALA 524 H -0.03 0.65 -0.13 -0.55 8.40 8.35 3mydA1 ALA 524 HA -0.03 -0.01 0.28 -0.75 4.34 3.82 3mydA1 ALA 524 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 3mydA1 THR 525 H 0.03 0.58 -0.24 -0.55 8.28 8.11 3mydA1 THR 525 HA 0.04 0.04 0.37 -0.75 4.39 4.09 3mydA1 THR 525 HB 0.05 0.03 0.14 -0.04 4.32 4.49 3mydA1 THR 525 HG23 0.09 -0.00 -0.08 -0.04 1.22 1.19 3mydA1 HIS 526 H 0.11 0.58 -0.09 -0.55 8.41 8.47 3mydA1 HIS 526 HA -0.07 0.04 0.38 -0.75 4.63 4.23 3mydA1 HIS 526 HB2 0.05 0.02 0.05 -0.04 3.26 3.34 3mydA1 HIS 526 HB3 0.03 0.05 0.08 -0.04 3.20 3.31 3mydA1 HIS 526 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.90 3mydA1 HIS 526 HE1 0.05 0.13 -0.22 -0.04 7.75 7.66 3mydA1 THR 527 H 0.02 0.69 -0.11 -0.55 8.28 8.33 3mydA1 THR 527 HA -0.07 -0.01 0.33 -0.75 4.39 3.88 3mydA1 THR 527 HB -0.02 0.09 0.06 -0.04 4.32 4.41 3mydA1 THR 527 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.02 3mydA1 SER 528 H 0.01 0.72 -0.14 -0.55 8.46 8.50 3mydA1 SER 528 HA 0.01 -0.06 0.43 -0.75 4.49 4.12 3mydA1 SER 528 HB2 0.02 0.03 0.14 -0.04 3.95 4.09 3mydA1 SER 528 HB3 0.03 0.13 0.18 -0.04 3.93 4.23 3mydA1 GLU 529 H 0.01 0.69 -0.04 -0.55 8.60 8.71 3mydA1 GLU 529 HA 0.00 0.01 0.45 -0.75 4.29 3.99 3mydA1 GLU 529 HB2 -0.05 0.09 0.19 -0.04 2.09 2.27 3mydA1 GLU 529 HB3 -0.11 0.02 0.04 -0.04 1.99 1.90 3mydA1 GLU 529 HG2 -0.13 0.04 0.05 -0.04 2.34 2.26 3mydA1 GLU 529 HG3 -0.77 -0.03 -0.03 -0.04 2.34 1.47 3mydA1 LEU 530 H 0.03 0.44 -0.30 -0.55 8.37 7.99 3mydA1 LEU 530 HA 0.13 0.08 0.50 -0.75 4.35 4.31 3mydA1 LEU 530 HB2 0.00 0.07 0.10 -0.04 1.64 1.77 3mydA1 LEU 530 HB3 0.09 -0.09 -0.08 -0.04 1.64 1.52 3mydA1 LEU 530 HG 0.04 0.08 -0.05 -0.04 1.64 1.67 3mydA1 LEU 530 HD13 -0.29 -0.05 -0.18 -0.04 0.93 0.37 3mydA1 LEU 530 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 3mydA1 VAL 531 H 0.08 0.52 -0.09 -0.55 8.24 8.20 3mydA1 VAL 531 HA 0.31 0.02 0.42 -0.75 4.13 4.13 3mydA1 VAL 531 HB 0.13 -0.07 -0.00 -0.04 2.12 2.13 3mydA1 VAL 531 HG13 0.05 0.05 -0.01 -0.04 0.97 1.02 3mydA1 VAL 531 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 3mydA1 LYS 532 H 0.03 0.53 -0.12 -0.55 8.42 8.31 3mydA1 LYS 532 HA -0.09 -0.01 0.47 -0.75 4.32 3.94 3mydA1 LYS 532 HB2 -0.03 0.10 0.16 -0.04 1.87 2.05 3mydA1 LYS 532 HB3 -0.12 0.04 -0.01 -0.04 1.79 1.66 3mydA1 LYS 532 HG2 -0.80 0.01 -0.00 -0.04 1.46 0.63 3mydA1 LYS 532 HG3 -0.22 -0.07 -0.00 -0.04 1.46 1.13 3mydA1 LYS 532 HD2 0.06 -0.06 -0.07 -0.04 1.69 1.57 3mydA1 LYS 532 HD3 0.02 -0.03 -0.14 -0.04 1.68 1.48 3mydA1 LYS 532 HE2 0.07 0.02 -0.01 -0.04 2.99 3.04 3mydA1 LYS 532 HE3 0.06 0.06 -0.01 -0.04 2.99 3.06 3mydA1 LYS 533 H 0.04 0.53 -0.17 -0.55 8.42 8.26 3mydA1 LYS 533 HA -0.11 0.06 0.39 -0.75 4.32 3.90 3mydA1 LYS 533 HB2 -0.03 0.06 0.15 -0.04 1.87 2.02 3mydA1 LYS 533 HB3 0.05 0.08 0.16 -0.04 1.79 2.04 3mydA1 LYS 533 HG2 -0.66 -0.05 -0.09 -0.04 1.46 0.61 3mydA1 LYS 533 HG3 -0.23 0.00 0.09 -0.04 1.46 1.28 3mydA1 LYS 533 HD2 -0.04 0.00 0.02 -0.04 1.69 1.64 3mydA1 LYS 533 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 3mydA1 LYS 533 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 3mydA1 LYS 533 HE3 -0.36 -0.04 -0.00 -0.04 2.99 2.55 3mydA1 TYR 534 H 0.25 0.38 -0.41 -0.55 8.29 7.95 3mydA1 TYR 534 HA -0.02 0.15 0.82 -0.75 4.56 4.75 3mydA1 TYR 534 HB2 0.06 0.08 0.05 -0.04 3.06 3.21 3mydA1 TYR 534 HB3 -0.11 -0.16 0.15 -0.04 2.98 2.82 3mydA1 TYR 534 HD2 -0.02 0.14 0.01 -0.04 7.15 7.25 3mydA1 TYR 534 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.81 3mydA1 ALA 535 H 0.08 0.55 -0.42 -0.55 8.40 8.06 3mydA1 ALA 535 HA 0.27 -0.01 0.35 -0.75 4.34 4.20 3mydA1 ALA 535 HB3 -0.06 0.02 0.03 -0.04 1.41 1.37 3mydA1 GLU 536 H -0.03 0.24 -0.32 -0.55 8.60 7.96 3mydA1 GLU 536 HA -0.06 0.02 0.34 -0.75 4.29 3.85 3mydA1 GLU 536 HB2 0.00 0.04 -0.01 -0.04 2.09 2.09 3mydA1 GLU 536 HB3 -0.01 -0.02 -0.15 -0.04 1.99 1.77 3mydA1 GLU 536 HG2 0.02 -0.11 0.01 -0.04 2.34 2.22 3mydA1 GLU 536 HG3 0.07 0.10 0.06 -0.04 2.34 2.53 3mydA1 ASP 537 H -0.10 0.40 -0.37 -0.55 8.40 7.78 3mydA1 ASP 537 HA -0.11 0.01 0.14 -0.75 4.63 3.91 3mydA1 ASP 537 HB2 -0.45 0.15 0.05 -0.04 2.71 2.42 3mydA1 ASP 537 HB3 -0.26 -0.08 0.00 -0.04 2.70 2.33 3mydA1 PHE 538 H -0.19 0.42 -0.25 -0.55 8.34 7.77 3mydA1 PHE 538 HA -0.01 -0.01 0.44 -0.75 4.62 4.29 3mydA1 PHE 538 HB2 -0.32 0.17 -0.03 -0.04 3.15 2.92 3mydA1 PHE 538 HB3 0.10 -0.05 0.08 -0.04 3.06 3.15 3mydA1 PHE 538 HD2 0.01 0.06 0.03 -0.04 7.28 7.34 3mydA1 PHE 538 HE2 0.10 -0.00 -0.11 -0.04 7.38 7.32 3mydA1 PHE 538 HZ 0.07 -0.06 -0.07 -0.04 7.32 7.21 3mydA1 ILE 539 H -0.07 0.59 -0.58 -0.55 8.25 7.64 3mydA1 ILE 539 HA 0.01 0.05 0.77 -0.75 4.18 4.27 3mydA1 ILE 539 HB -0.05 0.16 0.18 -0.04 1.89 2.13 3mydA1 ILE 539 HG12 -0.26 0.17 -0.18 -0.04 1.49 1.19 3mydA1 ILE 539 HG13 -0.10 -0.02 -0.17 -0.04 1.21 0.88 3mydA1 ILE 539 HG23 0.00 -0.05 -0.05 -0.04 0.93 0.79 3mydA1 ILE 539 HD13 -0.06 0.00 -0.19 -0.04 0.88 0.59 3mydA1 THR 540 H 0.04 0.30 -0.24 -0.55 8.28 7.83 3mydA1 THR 540 HA -0.00 0.20 0.63 -0.75 4.39 4.46 3mydA1 THR 540 HB 0.01 -0.10 0.16 -0.04 4.32 4.36 3mydA1 THR 540 HG23 0.01 0.07 0.03 -0.04 1.22 1.28 3mydA1 LYS 541 H 0.01 0.22 0.17 -0.55 8.42 8.26 3mydA1 LYS 541 HA 0.01 0.09 0.48 -0.75 4.32 4.15 3mydA1 LYS 541 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 3mydA1 LYS 541 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 3mydA1 LYS 541 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 3mydA1 LYS 541 HG3 0.00 0.03 0.12 -0.04 1.46 1.57 3mydA1 LYS 541 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 3mydA1 LYS 541 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 3mydA1 LYS 541 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 3mydA1 LYS 541 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 3mydA1 ASP 542 H 0.02 0.10 -0.22 -0.55 8.40 7.75 3mydA1 ASP 542 HA 0.03 0.10 0.53 -0.75 4.63 4.54 3mydA1 ASP 542 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 3mydA1 ASP 542 HB3 0.04 0.08 -0.01 -0.04 2.70 2.76 3mydA1 GLU 543 H 0.04 0.13 -0.21 -0.55 8.60 8.01 3mydA1 GLU 543 HA 0.06 0.10 0.67 -0.75 4.29 4.37 3mydA1 GLU 543 HB2 0.09 0.04 0.19 -0.04 2.09 2.38 3mydA1 GLU 543 HB3 0.06 0.01 0.23 -0.04 1.99 2.26 3mydA1 GLU 543 HG2 0.14 0.18 0.07 -0.04 2.34 2.69 3mydA1 GLU 543 HG3 0.10 -0.03 -0.15 -0.04 2.34 2.22 3mydA1 VAL 544 H 0.03 0.59 -0.07 -0.55 8.24 8.24 3mydA1 VAL 544 HA 0.04 0.08 0.43 -0.75 4.13 3.92 3mydA1 VAL 544 HB 0.02 0.05 0.16 -0.04 2.12 2.31 3mydA1 VAL 544 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 3mydA1 VAL 544 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 3mydA1 LYS 545 H 0.03 0.60 -0.05 -0.55 8.42 8.45 3mydA1 LYS 545 HA 0.02 0.00 0.41 -0.75 4.32 4.00 3mydA1 LYS 545 HB2 0.02 0.13 0.18 -0.04 1.87 2.15 3mydA1 LYS 545 HB3 0.03 0.09 0.09 -0.04 1.79 1.95 3mydA1 LYS 545 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 3mydA1 LYS 545 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 3mydA1 LYS 545 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 3mydA1 LYS 545 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3mydA1 LYS 545 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 3mydA1 LYS 545 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 3mydA1 SER 546 H 0.04 0.33 -0.50 -0.55 8.46 7.78 3mydA1 SER 546 HA 0.03 -0.02 0.38 -0.75 4.49 4.13 3mydA1 SER 546 HB2 0.04 0.01 0.14 -0.04 3.95 4.09 3mydA1 SER 546 HB3 0.05 0.11 0.20 -0.04 3.93 4.26 3mydA1 LEU 547 H 0.05 0.46 -0.18 -0.55 8.37 8.15 3mydA1 LEU 547 HA 0.05 0.07 0.58 -0.75 4.35 4.30 3mydA1 LEU 547 HB2 0.05 0.05 0.20 -0.04 1.64 1.90 3mydA1 LEU 547 HB3 0.05 -0.05 0.01 -0.04 1.64 1.61 3mydA1 LEU 547 HG 0.08 0.10 0.04 -0.04 1.64 1.83 3mydA1 LEU 547 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.94 3mydA1 LEU 547 HD23 0.08 -0.01 0.04 -0.04 0.89 0.97 3mydA1 LEU 548 H 0.04 0.58 -0.00 -0.55 8.37 8.44 3mydA1 LEU 548 HA 0.03 0.02 0.48 -0.75 4.35 4.13 3mydA1 LEU 548 HB2 0.03 0.12 0.16 -0.04 1.64 1.90 3mydA1 LEU 548 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.58 3mydA1 LEU 548 HG 0.03 0.10 0.04 -0.04 1.64 1.77 3mydA1 LEU 548 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3mydA1 LEU 548 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3mydA1 GLU 549 H 0.03 0.62 -0.06 -0.55 8.60 8.65 3mydA1 GLU 549 HA 0.03 -0.02 0.38 -0.75 4.29 3.92 3mydA1 GLU 549 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 3mydA1 GLU 549 HB3 0.03 0.09 0.07 -0.04 1.99 2.14 3mydA1 GLU 549 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.28 3mydA1 GLU 549 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3mydA1 ARG 550 H 0.04 0.45 -0.39 -0.55 8.46 8.01 3mydA1 ARG 550 HA 0.03 0.03 0.60 -0.75 4.34 4.25 3mydA1 LEU 551 H 0.05 0.36 -0.37 -0.55 8.37 7.86 3mydA1 LEU 551 HA 0.09 0.11 0.82 -0.75 4.35 4.62 3mydA1 LEU 551 HB2 0.05 0.11 0.11 -0.04 1.64 1.87 3mydA1 LEU 551 HB3 0.06 0.08 0.13 -0.04 1.64 1.87 3mydA1 LEU 551 HG 0.13 -0.08 -0.03 -0.04 1.64 1.62 3mydA1 LEU 551 HD13 0.06 -0.01 0.05 -0.04 0.93 0.99 3mydA1 LEU 551 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.70 3mydA1 ALA 552 H 0.05 0.51 -0.03 -0.55 8.40 8.39 3mydA1 ALA 552 HA 0.06 -0.08 0.14 -0.75 4.34 3.70 3mydA1 ALA 552 HB3 0.03 0.05 0.05 -0.04 1.41 1.49 3mydA1 LYS 553 H 0.03 0.24 -0.53 -0.55 8.42 7.61 3mydA1 LYS 553 HA 0.00 0.03 0.28 -0.75 4.32 3.88 3mydA1 ASP 554 H 0.01 0.25 -0.32 -0.55 8.40 7.80 3mydA1 ASP 554 HA -0.12 0.14 0.60 -0.75 4.63 4.50 3mydA1 ASP 554 HB2 -0.26 -0.04 0.21 -0.04 2.71 2.58 3mydA1 ASP 554 HB3 -0.10 0.07 -0.05 -0.04 2.70 2.59 3mydA1 TYR 555 H 0.06 0.29 -0.04 -0.55 8.29 8.05 3mydA1 TYR 555 HA 0.01 0.11 0.35 -0.75 4.56 4.28 3mydA1 TYR 555 HB2 0.01 0.11 0.11 -0.04 3.06 3.25 3mydA1 TYR 555 HB3 0.01 -0.18 0.23 -0.04 2.98 3.00 3mydA1 TYR 555 HD2 0.01 -0.04 -0.00 -0.04 7.15 7.07 3mydA1 TYR 555 HE2 0.00 -0.02 0.02 -0.04 6.85 6.82 3mydA1 PRO 556 HA 0.05 0.05 0.21 -0.51 4.44 4.24 3mydA1 PRO 556 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 3mydA1 PRO 556 HB3 0.01 0.23 0.13 -0.04 2.02 2.36 3mydA1 PRO 556 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.96 3mydA1 PRO 556 HG3 -0.01 0.10 0.01 -0.04 2.03 2.09 3mydA1 PRO 556 HD2 -0.01 0.08 -0.06 -0.04 3.68 3.65 3mydA1 PRO 556 HD3 -0.03 0.17 -0.10 -0.04 3.65 3.65 3mydA1 THR 557 H 0.07 0.11 -0.40 -0.55 8.28 7.51 3mydA1 THR 557 HA 0.03 0.15 0.53 -0.75 4.39 4.35 3mydA1 THR 557 HB 0.05 0.01 0.02 -0.04 4.32 4.37 3mydA1 THR 557 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 3mydA1 ILE 558 H 0.08 0.20 0.00 -0.55 8.25 7.98 3mydA1 ILE 558 HA 0.03 0.09 0.41 -0.75 4.18 3.95 3mydA1 ILE 558 HB 0.03 0.08 0.08 -0.04 1.89 2.04 3mydA1 ILE 558 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 3mydA1 ILE 558 HG13 0.05 -0.11 0.01 -0.04 1.21 1.12 3mydA1 ILE 558 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 3mydA1 ILE 558 HD13 0.05 0.01 0.04 -0.04 0.88 0.94 3mydA1 VAL 559 H 0.05 0.32 -0.18 -0.55 8.24 7.88 3mydA1 VAL 559 HA 0.03 0.08 0.46 -0.75 4.13 3.94 3mydA1 VAL 559 HB 0.03 0.01 -0.12 -0.04 2.12 2.00 3mydA1 VAL 559 HG13 0.04 0.04 -0.03 -0.04 0.97 0.97 3mydA1 VAL 559 HG23 0.05 0.12 -0.07 -0.04 0.95 1.00 3mydA1 GLU 560 H 0.03 0.23 -0.42 -0.55 8.60 7.90 3mydA1 GLU 560 HA 0.02 0.05 0.48 -0.75 4.29 4.08 3mydA1 GLU 560 HB2 0.02 0.30 0.32 -0.04 2.09 2.70 3mydA1 GLU 560 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 3mydA1 GLU 560 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 3mydA1 GLU 560 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3mydA1 GLU 561 H 0.02 0.74 0.03 -0.55 8.60 8.85 3mydA1 GLU 561 HA 0.01 0.01 0.42 -0.75 4.29 3.98 3mydA1 SER 562 H 0.02 0.27 -0.66 -0.55 8.46 7.54 3mydA1 SER 562 HA 0.01 0.04 0.49 -0.75 4.49 4.28 3mydA1 LYS 563 H 0.01 0.52 -0.36 -0.55 8.42 8.03 3mydA1 LYS 563 HA 0.01 0.03 0.46 -0.75 4.32 4.07 3mydA1 LYS 564 H 0.01 0.27 -0.51 -0.55 8.42 7.64 3mydA1 LYS 564 HA 0.01 0.02 0.42 -0.75 4.32 4.01 3mydA1 ILE 565 H 0.01 0.43 -0.41 -0.55 8.25 7.73 3mydA1 ILE 565 HA 0.00 0.11 0.68 -0.75 4.18 4.22 3mydA1 ILE 565 HB 0.01 0.11 0.07 -0.04 1.89 2.03 3mydA1 ILE 565 HG12 0.01 0.00 -0.02 -0.04 1.49 1.44 3mydA1 ILE 565 HG13 0.00 -0.06 -0.15 -0.04 1.21 0.96 3mydA1 ILE 565 HG23 0.00 0.03 -0.09 -0.04 0.93 0.83 3mydA1 ILE 565 HD13 0.00 0.02 -0.13 -0.04 0.88 0.74 3mydA1 PRO 566 HA 0.00 0.08 0.51 -0.51 4.44 4.52 3mydA1 PRO 566 HB2 0.00 -0.14 0.08 -0.04 2.28 2.18 3mydA1 PRO 566 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 3mydA1 PRO 566 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 3mydA1 PRO 566 HG3 0.00 0.10 0.10 -0.04 2.03 2.18 3mydA1 PRO 566 HD2 0.00 0.02 0.19 -0.04 3.68 3.86 3mydA1 PRO 566 HD3 0.00 0.32 0.25 -0.04 3.65 4.18 3mydA1 THR 567 H 0.00 0.16 0.22 -0.55 8.28 8.12 3mydA1 THR 567 HA 0.01 0.16 0.37 -0.75 4.39 4.17 3mydA1 THR 567 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 3mydA1 THR 567 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 3mydA1 GLY 568 H 0.00 0.10 -0.12 -0.55 8.43 7.86 3mydA1 GLY 568 HA2 -0.00 0.08 0.47 -0.51 4.01 4.05 3mydA1 GLY 568 HA3 -0.00 0.08 0.27 -0.51 4.01 3.84 3mydA1 ALA 569 H 0.00 0.25 -0.40 -0.55 8.40 7.70 3mydA1 ALA 569 HA -0.00 0.06 0.42 -0.75 4.34 4.06 3mydA1 ALA 569 HB3 -0.00 0.06 0.05 -0.04 1.41 1.48 3mydA1 ILE 570 H 0.00 0.30 -0.11 -0.55 8.25 7.90 3mydA1 ILE 570 HA 0.01 0.05 0.38 -0.75 4.18 3.86 3mydA1 ILE 570 HB 0.01 0.06 0.12 -0.04 1.89 2.03 3mydA1 ILE 570 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.43 3mydA1 ILE 570 HG13 0.01 0.03 0.00 -0.04 1.21 1.21 3mydA1 ILE 570 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 3mydA1 ILE 570 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 3mydA1 ARG 571 H 0.01 0.52 -0.16 -0.55 8.46 8.28 3mydA1 ARG 571 HA 0.01 0.02 0.31 -0.75 4.34 3.93 3mydA1 ARG 571 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 3mydA1 ARG 571 HB3 0.00 0.04 0.16 -0.04 1.80 1.96 3mydA1 ARG 571 HG2 -0.01 0.02 -0.19 -0.04 1.67 1.44 3mydA1 ARG 571 HG3 -0.00 0.06 -0.03 -0.04 1.67 1.66 3mydA1 ARG 571 HD2 0.00 -0.09 -0.10 -0.04 3.22 2.99 3mydA1 ARG 571 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 3mydA1 SER 572 H -0.00 0.54 -0.21 -0.55 8.46 8.24 3mydA1 SER 572 HA -0.01 -0.00 0.38 -0.75 4.49 4.10 3mydA1 SER 572 HB2 -0.01 0.32 0.23 -0.04 3.95 4.44 3mydA1 SER 572 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 3mydA1 VAL 573 H 0.00 0.61 -0.16 -0.55 8.24 8.14 3mydA1 VAL 573 HA 0.01 -0.02 0.50 -0.75 4.13 3.87 3mydA1 VAL 573 HB 0.01 0.13 0.14 -0.04 2.12 2.37 3mydA1 VAL 573 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 3mydA1 VAL 573 HG23 0.00 0.02 -0.02 -0.04 0.95 0.92 3mydA1 LEU 574 H 0.01 0.60 -0.05 -0.55 8.37 8.38 3mydA1 LEU 574 HA 0.03 0.02 0.41 -0.75 4.35 4.07 3mydA1 LEU 574 HB2 0.01 0.13 0.14 -0.04 1.64 1.88 3mydA1 LEU 574 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 3mydA1 LEU 574 HG 0.02 0.11 0.03 -0.04 1.64 1.76 3mydA1 LEU 574 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 3mydA1 LEU 574 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 3mydA1 GLN 575 H 0.00 0.53 -0.11 -0.55 8.47 8.35 3mydA1 GLN 575 HA -0.00 0.03 0.48 -0.75 4.36 4.11 3mydA1 GLN 575 HB2 -0.01 0.07 0.15 -0.04 2.15 2.31 3mydA1 GLN 575 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.92 3mydA1 GLN 575 HG2 -0.03 0.09 0.09 -0.04 2.40 2.51 3mydA1 GLN 575 HG3 -0.01 0.17 0.06 -0.04 2.39 2.57 3mydA1 GLN 575 HE21 -0.03 -0.12 -0.05 -0.04 6.97 6.73 3mydA1 GLN 575 HE22 -0.03 0.25 -0.02 -0.04 7.69 7.85 3mydA1 ALA 576 H 0.01 0.52 -0.12 -0.55 8.40 8.26 3mydA1 ALA 576 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 3mydA1 ALA 576 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 3mydA1 LEU 577 H 0.05 0.49 -0.26 -0.55 8.37 8.10 3mydA1 LEU 577 HA 0.09 -0.00 0.52 -0.75 4.35 4.20 3mydA1 LEU 577 HB2 0.07 0.12 0.14 -0.04 1.64 1.92 3mydA1 LEU 577 HB3 0.09 0.13 -0.07 -0.04 1.64 1.75 3mydA1 LEU 577 HG 0.04 0.08 0.01 -0.04 1.64 1.74 3mydA1 LEU 577 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.80 3mydA1 LEU 577 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.84 3mydA1 LEU 578 H 0.06 0.50 -0.04 -0.55 8.37 8.34 3mydA1 LEU 578 HA 0.11 0.12 0.28 -0.75 4.35 4.11 3mydA1 LEU 578 HB2 -0.01 0.04 0.06 -0.04 1.64 1.70 3mydA1 LEU 578 HB3 -0.02 -0.12 -0.11 -0.04 1.64 1.36 3mydA1 LEU 578 HG 0.09 0.08 -0.02 -0.04 1.64 1.76 3mydA1 LEU 578 HD13 -0.16 -0.02 -0.20 -0.04 0.93 0.51 3mydA1 LEU 578 HD23 0.29 0.02 -0.12 -0.04 0.89 1.03 3mydA1 HIS 579 H 0.13 0.67 -0.16 -0.55 8.41 8.51 3mydA1 HIS 579 HA -0.03 0.01 0.48 -0.75 4.63 4.34 3mydA1 HIS 579 HB2 -0.02 -0.01 0.09 -0.04 3.26 3.28 3mydA1 HIS 579 HB3 0.00 0.15 0.08 -0.04 3.20 3.39 3mydA1 HIS 579 HD2 0.00 0.01 -0.18 -0.04 6.97 6.76 3mydA1 HIS 579 HE1 -0.05 -0.03 0.03 -0.04 7.75 7.66 3mydA1 GLU 580 H 0.12 0.40 -0.46 -0.55 8.60 8.11 3mydA1 GLU 580 HA 0.01 0.18 0.89 -0.75 4.29 4.61 3mydA1 GLU 580 HB2 0.12 0.07 0.13 -0.04 2.09 2.37 3mydA1 GLU 580 HB3 0.10 -0.05 0.22 -0.04 1.99 2.21 3mydA1 GLU 580 HG2 0.08 0.04 0.04 -0.04 2.34 2.46 3mydA1 GLU 580 HG3 0.27 -0.02 -0.19 -0.04 2.34 2.35 3mydA1 LYS 581 H 0.07 0.55 -0.34 -0.55 8.42 8.15 3mydA1 LYS 581 HA 0.11 0.05 0.26 -0.75 4.32 3.98 3mydA1 LYS 581 HB2 0.42 0.11 -0.16 -0.04 1.87 2.19 3mydA1 LYS 581 HB3 0.25 -0.04 0.13 -0.04 1.79 2.09 3mydA1 LYS 581 HG2 0.01 0.07 -0.11 -0.04 1.46 1.39 3mydA1 LYS 581 HG3 0.07 0.00 -0.28 -0.04 1.46 1.21 3mydA1 LYS 581 HD2 0.19 -0.01 -0.05 -0.04 1.69 1.79 3mydA1 LYS 581 HD3 0.07 -0.03 -0.10 -0.04 1.68 1.57 3mydA1 LYS 581 HE2 0.09 0.02 -0.12 -0.04 2.99 2.94 3mydA1 LYS 581 HE3 0.27 0.02 -0.11 -0.04 2.99 3.13 3mydA1 ILE 582 H 0.18 0.44 -0.29 -0.55 8.25 8.04 3mydA1 ILE 582 HA 0.15 0.17 0.77 -0.75 4.18 4.52 3mydA1 ILE 582 HB 0.13 -0.11 0.02 -0.04 1.89 1.89 3mydA1 ILE 582 HG12 0.17 0.09 -0.08 -0.04 1.49 1.63 3mydA1 ILE 582 HG13 0.14 -0.14 0.00 -0.04 1.21 1.17 3mydA1 ILE 582 HG23 0.09 0.02 -0.09 -0.04 0.93 0.91 3mydA1 ILE 582 HD13 0.34 0.01 -0.15 -0.04 0.88 1.04 3mydA1 PRO 583 HA 0.27 0.08 0.46 -0.51 4.44 4.74 3mydA1 PRO 583 HB2 -0.05 -0.21 -0.03 -0.04 2.28 1.95 3mydA1 PRO 583 HB3 -0.15 0.22 0.27 -0.04 2.02 2.32 3mydA1 PRO 583 HG2 -0.21 0.00 0.11 -0.04 2.03 1.89 3mydA1 PRO 583 HG3 -0.53 0.15 0.14 -0.04 2.03 1.75 3mydA1 PRO 583 HD2 -0.02 -0.02 0.15 -0.04 3.68 3.76 3mydA1 PRO 583 HD3 -0.03 0.45 0.30 -0.04 3.65 4.33 3mydA1 ILE 584 H 0.18 0.81 0.21 -0.55 8.25 8.89 3mydA1 ILE 584 HA 0.07 0.14 0.78 -0.75 4.18 4.41 3mydA1 ILE 584 HB 0.08 -0.12 0.11 -0.04 1.89 1.91 3mydA1 ILE 584 HG12 0.24 0.16 -0.02 -0.04 1.49 1.83 3mydA1 ILE 584 HG13 0.15 0.07 -0.15 -0.04 1.21 1.24 3mydA1 ILE 584 HG23 0.09 0.02 -0.09 -0.04 0.93 0.91 3mydA1 ILE 584 HD13 0.12 -0.04 -0.09 -0.04 0.88 0.83 3mydA1 LYS 585 H 0.03 0.17 -0.36 -0.55 8.42 7.70 3mydA1 LYS 585 HA 0.03 0.14 0.27 -0.75 4.32 4.00 3mydA1 LYS 585 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.86 3mydA1 LYS 585 HB3 -0.02 0.02 -0.25 -0.04 1.79 1.50 3mydA1 LYS 585 HG2 -0.06 0.08 -0.12 -0.04 1.46 1.32 3mydA1 LYS 585 HG3 -0.03 -0.10 -0.22 -0.04 1.46 1.07 3mydA1 LYS 585 HD2 -0.04 -0.12 -0.04 -0.04 1.69 1.44 3mydA1 LYS 585 HD3 -0.07 0.36 0.01 -0.04 1.68 1.94 3mydA1 LYS 585 HE2 -0.06 -0.12 -0.03 -0.04 2.99 2.74 3mydA1 LYS 585 HE3 -0.09 0.06 0.04 -0.04 2.99 2.95 3mydA1 ASP 586 H 0.01 0.15 -0.51 -0.55 8.40 7.50 3mydA1 ASP 586 HA -0.02 0.17 0.87 -0.75 4.63 4.91 3mydA1 ASP 586 HB2 -0.02 0.08 -0.00 -0.04 2.71 2.73 3mydA1 ASP 586 HB3 -0.01 0.06 0.11 -0.04 2.70 2.82 3mydA1 MET 587 H -0.00 0.38 -0.14 -0.55 8.47 8.16 3mydA1 MET 587 HA 0.01 0.10 0.30 -0.75 4.52 4.17 3mydA1 MET 587 HB2 0.01 0.03 0.07 -0.04 2.15 2.21 3mydA1 MET 587 HB3 0.01 -0.06 -0.06 -0.04 2.03 1.87 3mydA1 MET 587 HG2 0.04 0.28 0.02 -0.04 2.63 2.93 3mydA1 MET 587 HG3 0.04 0.02 -0.03 -0.04 2.56 2.54 3mydA1 MET 587 HE3 0.02 -0.04 -0.05 -0.04 2.10 1.99 3mydA1 LEU 588 H -0.08 0.15 -0.16 -0.55 8.37 7.74 3mydA1 LEU 588 HA -0.13 0.04 0.41 -0.75 4.35 3.91 3mydA1 LEU 588 HB2 -0.30 0.06 0.10 -0.04 1.64 1.45 3mydA1 LEU 588 HB3 -0.15 -0.03 0.06 -0.04 1.64 1.47 3mydA1 LEU 588 HG -0.18 0.01 -0.19 -0.04 1.64 1.23 3mydA1 LEU 588 HD13 -0.51 -0.00 0.04 -0.04 0.93 0.42 3mydA1 LEU 588 HD23 -0.33 0.02 -0.01 -0.04 0.89 0.53 3mydA1 THR 589 H -0.06 0.16 -0.20 -0.55 8.28 7.63 3mydA1 THR 589 HA -0.04 0.03 0.38 -0.75 4.39 4.01 3mydA1 THR 589 HB -0.02 0.11 0.08 -0.04 4.32 4.46 3mydA1 THR 589 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.12 3mydA1 ILE 590 H -0.01 0.40 -0.20 -0.55 8.25 7.89 3mydA1 ILE 590 HA 0.00 0.02 0.32 -0.75 4.18 3.77 3mydA1 ILE 590 HB 0.01 0.03 0.13 -0.04 1.89 2.01 3mydA1 ILE 590 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 3mydA1 ILE 590 HG13 0.01 0.05 -0.01 -0.04 1.21 1.22 3mydA1 ILE 590 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 3mydA1 ILE 590 HD13 0.03 0.03 -0.11 -0.04 0.88 0.79 3mydA1 LEU 591 H -0.01 0.93 -0.01 -0.55 8.37 8.72 3mydA1 LEU 591 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 3mydA1 LEU 591 HB2 -0.02 0.12 0.12 -0.04 1.64 1.82 3mydA1 LEU 591 HB3 -0.01 -0.02 -0.10 -0.04 1.64 1.48 3mydA1 LEU 591 HG 0.00 0.04 -0.01 -0.04 1.64 1.63 3mydA1 LEU 591 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 3mydA1 LEU 591 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3mydA1 GLU 592 H -0.03 0.67 -0.06 -0.55 8.60 8.64 3mydA1 GLU 592 HA -0.01 -0.03 0.36 -0.75 4.29 3.86 3mydA1 GLU 592 HB2 -0.03 0.18 0.17 -0.04 2.09 2.37 3mydA1 GLU 592 HB3 -0.02 -0.03 -0.07 -0.04 1.99 1.83 3mydA1 GLU 592 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 3mydA1 GLU 592 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 3mydA1 THR 593 H -0.01 0.63 -0.21 -0.55 8.28 8.14 3mydA1 THR 593 HA -0.00 0.01 0.45 -0.75 4.39 4.09 3mydA1 THR 593 HB 0.00 0.10 0.13 -0.04 4.32 4.51 3mydA1 THR 593 HG23 0.00 -0.02 -0.23 -0.04 1.22 0.93 3mydA1 ILE 594 H 0.00 0.63 -0.02 -0.55 8.25 8.31 3mydA1 ILE 594 HA 0.00 -0.06 0.38 -0.75 4.18 3.74 3mydA1 ILE 594 HB 0.00 0.11 0.16 -0.04 1.89 2.12 3mydA1 ILE 594 HG12 0.01 -0.10 -0.02 -0.04 1.49 1.34 3mydA1 ILE 594 HG13 0.01 0.14 0.09 -0.04 1.21 1.40 3mydA1 ILE 594 HG23 0.00 -0.03 -0.16 -0.04 0.93 0.70 3mydA1 ILE 594 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 3mydA1 THR 595 H 0.00 0.77 -0.05 -0.55 8.28 8.46 3mydA1 THR 595 HA 0.00 -0.02 0.34 -0.75 4.39 3.96 3mydA1 THR 595 HB 0.00 0.04 0.04 -0.04 4.32 4.36 3mydA1 THR 595 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.01 3mydA1 ASP 596 H 0.00 0.50 -0.23 -0.55 8.40 8.12 3mydA1 ASP 596 HA 0.00 -0.01 0.51 -0.75 4.63 4.38 3mydA1 ASP 596 HB2 0.00 0.11 0.24 -0.04 2.71 3.01 3mydA1 ASP 596 HB3 0.00 -0.09 0.03 -0.04 2.70 2.60 3mydA1 ILE 597 H 0.00 0.68 -0.01 -0.55 8.25 8.38 3mydA1 ILE 597 HA 0.00 0.05 0.23 -0.75 4.18 3.71 3mydA1 ILE 597 HB 0.00 0.13 0.05 -0.04 1.89 2.02 3mydA1 ILE 597 HG12 0.00 -0.03 -0.07 -0.04 1.49 1.35 3mydA1 ILE 597 HG13 0.00 0.00 -0.05 -0.04 1.21 1.12 3mydA1 ILE 597 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.66 3mydA1 ILE 597 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 3mydA1 ALA 598 H 0.00 0.82 0.08 -0.55 8.40 8.75 3mydA1 ALA 598 HA 0.00 -0.12 0.25 -0.75 4.34 3.72 3mydA1 ALA 598 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 3mydA1 PRO 599 HA 0.00 -0.00 0.42 -0.51 4.44 4.34 3mydA1 PRO 599 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 3mydA1 PRO 599 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 3mydA1 PRO 599 HG2 0.00 0.15 0.06 -0.04 2.03 2.20 3mydA1 PRO 599 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 3mydA1 PRO 599 HD2 0.00 0.32 -0.37 -0.04 3.68 3.59 3mydA1 PRO 599 HD3 0.00 0.10 0.03 -0.04 3.65 3.74 3mydA1 LEU 600 H 0.00 0.39 -0.32 -0.55 8.37 7.89 3mydA1 LEU 600 HA -0.00 0.04 0.49 -0.75 4.35 4.12 3mydA1 LEU 600 HB2 -0.00 0.27 0.15 -0.04 1.64 2.02 3mydA1 LEU 600 HB3 -0.00 -0.07 0.00 -0.04 1.64 1.53 3mydA1 LEU 600 HG -0.00 -0.05 0.06 -0.04 1.64 1.60 3mydA1 LEU 600 HD13 0.00 0.04 0.01 -0.04 0.93 0.94 3mydA1 LEU 600 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.83 3mydA1 VAL 601 H -0.00 0.44 -0.21 -0.55 8.24 7.92 3mydA1 VAL 601 HA -0.00 0.23 0.92 -0.75 4.13 4.52 3mydA1 VAL 601 HB -0.00 -0.11 0.18 -0.04 2.12 2.15 3mydA1 VAL 601 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 3mydA1 VAL 601 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 3mydA1 GLN 602 H -0.00 0.33 -0.15 -0.55 8.47 8.10 3mydA1 GLN 602 HA -0.00 0.10 0.32 -0.75 4.36 4.03 3mydA1 GLN 602 HB2 -0.00 0.03 0.01 -0.04 2.15 2.14 3mydA1 GLN 602 HB3 -0.00 -0.02 0.20 -0.04 2.02 2.15 3mydA1 GLN 602 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.36 3mydA1 GLN 602 HG3 -0.00 0.10 0.05 -0.04 2.39 2.50 3mydA1 GLN 602 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 3mydA1 GLN 602 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 3mydA1 ASN 603 H -0.00 0.56 -0.15 -0.55 8.53 8.40 3mydA1 ASN 603 HA -0.00 -0.01 0.22 -0.75 4.76 4.21 3mydA1 ASN 603 HB2 -0.00 0.11 -0.00 -0.04 2.88 2.95 3mydA1 ASN 603 HB3 -0.00 -0.08 0.11 -0.04 2.79 2.78 3mydA1 ASN 603 HD21 -0.00 0.04 -0.11 -0.04 7.03 6.92 3mydA1 ASN 603 HD22 -0.00 0.09 -0.26 -0.04 7.74 7.53 3mydA1 ASP 604 H -0.00 0.49 -0.51 -0.55 8.40 7.83 3mydA1 ASP 604 HA -0.01 0.02 0.46 -0.75 4.63 4.34 3mydA1 ASP 604 HB2 -0.01 0.21 0.14 -0.04 2.71 3.01 3mydA1 ASP 604 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.79 3mydA1 VAL 605 H -0.01 0.18 0.25 -0.55 8.24 8.10 3mydA1 VAL 605 HA -0.00 0.09 0.31 -0.75 4.13 3.78 3mydA1 VAL 605 HB -0.02 -0.03 0.11 -0.04 2.12 2.15 3mydA1 VAL 605 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 3mydA1 VAL 605 HG23 -0.01 0.04 0.08 -0.04 0.95 1.02 3mydA1 ASN 606 H -0.01 0.08 -0.07 -0.55 8.53 7.98 3mydA1 ASN 606 HA -0.01 0.12 0.46 -0.75 4.76 4.58 3mydA1 ASN 606 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 3mydA1 ASN 606 HB3 -0.01 0.07 0.04 -0.04 2.79 2.85 3mydA1 ASN 606 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.93 3mydA1 ASN 606 HD22 -0.01 0.03 -0.23 -0.04 7.74 7.48 3mydA1 ILE 607 H -0.01 0.10 -0.26 -0.55 8.25 7.53 3mydA1 ILE 607 HA -0.00 0.07 0.42 -0.75 4.18 3.91 3mydA1 ILE 607 HB -0.00 0.10 0.08 -0.04 1.89 2.03 3mydA1 ILE 607 HG12 -0.01 0.02 0.00 -0.04 1.49 1.46 3mydA1 ILE 607 HG13 -0.01 -0.08 -0.01 -0.04 1.21 1.07 3mydA1 ILE 607 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 3mydA1 ILE 607 HD13 -0.01 0.02 0.02 -0.04 0.88 0.87 3mydA1 LEU 608 H -0.00 0.45 -0.16 -0.55 8.37 8.11 3mydA1 LEU 608 HA 0.00 0.02 0.18 -0.75 4.35 3.80 3mydA1 LEU 608 HB2 0.00 0.05 0.02 -0.04 1.64 1.67 3mydA1 LEU 608 HB3 0.00 -0.01 -0.06 -0.04 1.64 1.54 3mydA1 LEU 608 HG -0.00 0.03 -0.12 -0.04 1.64 1.51 3mydA1 LEU 608 HD13 0.00 -0.01 -0.30 -0.04 0.93 0.57 3mydA1 LEU 608 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 3mydA1 THR 609 H 0.00 0.52 -0.24 -0.55 8.28 8.02 3mydA1 THR 609 HA 0.02 0.05 0.35 -0.75 4.39 4.05 3mydA1 THR 609 HB 0.01 0.04 0.13 -0.04 4.32 4.46 3mydA1 THR 609 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 3mydA1 GLU 610 H 0.01 0.42 -0.13 -0.55 8.60 8.35 3mydA1 GLU 610 HA 0.01 0.02 0.39 -0.75 4.29 3.96 3mydA1 GLU 610 HB2 0.00 0.11 0.13 -0.04 2.09 2.29 3mydA1 GLU 610 HB3 0.00 -0.08 0.02 -0.04 1.99 1.89 3mydA1 GLU 610 HG2 -0.00 0.29 0.13 -0.04 2.34 2.72 3mydA1 GLU 610 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.25 3mydA1 GLN 611 H 0.01 0.58 -0.20 -0.55 8.47 8.31 3mydA1 GLN 611 HA 0.01 -0.01 0.35 -0.75 4.36 3.96 3mydA1 GLN 611 HB2 0.00 0.07 0.06 -0.04 2.15 2.25 3mydA1 GLN 611 HB3 0.00 -0.03 -0.07 -0.04 2.02 1.89 3mydA1 GLN 611 HG2 0.00 0.12 -0.01 -0.04 2.40 2.47 3mydA1 GLN 611 HG3 0.00 -0.04 -0.09 -0.04 2.39 2.23 3mydA1 GLN 611 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 3mydA1 GLN 611 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 3mydA1 VAL 612 H 0.01 0.78 -0.07 -0.55 8.24 8.41 3mydA1 VAL 612 HA 0.01 -0.01 0.41 -0.75 4.13 3.79 3mydA1 VAL 612 HB 0.02 0.12 0.14 -0.04 2.12 2.36 3mydA1 VAL 612 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 3mydA1 VAL 612 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 3mydA1 ARG 613 H 0.03 0.72 -0.07 -0.55 8.46 8.58 3mydA1 ARG 613 HA 0.04 0.03 0.38 -0.75 4.34 4.05 3mydA1 ARG 613 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 3mydA1 ARG 613 HB3 0.05 -0.08 -0.02 -0.04 1.80 1.70 3mydA1 ARG 613 HG2 0.07 0.01 0.02 -0.04 1.67 1.73 3mydA1 ARG 613 HG3 0.05 0.09 0.04 -0.04 1.67 1.81 3mydA1 ARG 613 HD2 0.06 0.04 -0.07 -0.04 3.22 3.20 3mydA1 ARG 613 HD3 0.03 -0.08 -0.15 -0.04 3.22 2.98 3mydA1 ALA 614 H 0.02 0.49 -0.35 -0.55 8.40 8.01 3mydA1 ALA 614 HA 0.02 0.01 0.25 -0.75 4.34 3.87 3mydA1 ALA 614 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3mydA1 ARG 615 H 0.02 0.46 -0.50 -0.55 8.46 7.88 3mydA1 ARG 615 HA 0.01 0.12 0.81 -0.75 4.34 4.52 3mydA1 ARG 615 HB2 0.01 0.15 0.10 -0.04 1.90 2.11 3mydA1 ARG 615 HB3 0.00 -0.11 0.17 -0.04 1.80 1.82 3mydA1 ARG 615 HG2 0.01 -0.01 -0.12 -0.04 1.67 1.51 3mydA1 ARG 615 HG3 0.01 0.16 0.01 -0.04 1.67 1.81 3mydA1 ARG 615 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 3mydA1 ARG 615 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 3mydA1 LEU 616 H 0.03 0.57 -0.34 -0.55 8.37 8.08 3mydA1 LEU 616 HA 0.02 0.12 0.94 -0.75 4.35 4.67 3mydA1 LEU 616 HB2 0.04 0.14 0.14 -0.04 1.64 1.92 3mydA1 LEU 616 HB3 0.03 -0.12 0.21 -0.04 1.64 1.71 3mydA1 LEU 616 HG 0.02 0.11 -0.26 -0.04 1.64 1.47 3mydA1 LEU 616 HD13 0.03 0.01 -0.12 -0.04 0.93 0.80 3mydA1 LEU 616 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 3mydA1 SER 617 H 0.03 0.24 -0.26 -0.55 8.46 7.92 3mydA1 SER 617 HA 0.06 0.24 0.26 -0.75 4.49 4.30 3mydA1 SER 617 HB2 0.06 -0.05 -0.85 -0.04 3.95 3.07 3mydA1 SER 617 HB3 0.04 0.25 -0.02 -0.04 3.93 4.16 3mydA1 ARG 618 H 0.03 0.11 -0.17 -0.55 8.46 7.87 3mydA1 ARG 618 HA 0.04 0.05 0.45 -0.75 4.34 4.12 3mydA1 ARG 618 HB2 0.02 -0.00 0.07 -0.04 1.90 1.95 3mydA1 ARG 618 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 3mydA1 ARG 618 HG2 -0.00 0.05 -0.18 -0.04 1.67 1.50 3mydA1 ARG 618 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 3mydA1 ARG 618 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 3mydA1 ARG 618 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 3mydA1 VAL 619 H 0.01 0.07 -0.27 -0.55 8.24 7.50 3mydA1 VAL 619 HA -0.04 0.07 0.41 -0.75 4.13 3.82 3mydA1 VAL 619 HB 0.00 0.03 0.14 -0.04 2.12 2.25 3mydA1 VAL 619 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 3mydA1 VAL 619 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.85 3mydA1 ILE 620 H 0.04 0.72 0.03 -0.55 8.25 8.50 3mydA1 ILE 620 HA 0.06 0.09 0.46 -0.75 4.18 4.04 3mydA1 ILE 620 HB 0.10 0.10 0.19 -0.04 1.89 2.24 3mydA1 ILE 620 HG12 0.15 0.02 0.05 -0.04 1.49 1.66 3mydA1 ILE 620 HG13 0.07 0.01 0.10 -0.04 1.21 1.35 3mydA1 ILE 620 HG23 0.26 -0.02 -0.11 -0.04 0.93 1.02 3mydA1 ILE 620 HD13 0.09 -0.02 0.00 -0.04 0.88 0.91 3mydA1 THR 621 H 0.09 0.67 0.02 -0.55 8.28 8.52 3mydA1 THR 621 HA 0.15 0.00 0.31 -0.75 4.39 4.11 3mydA1 THR 621 HB 0.07 0.04 0.20 -0.04 4.32 4.60 3mydA1 THR 621 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.13 3mydA1 ASN 622 H -0.01 0.47 -0.21 -0.55 8.53 8.24 3mydA1 ASN 622 HA -0.05 -0.02 0.50 -0.75 4.76 4.44 3mydA1 ASN 622 HB2 -0.06 0.10 0.20 -0.04 2.88 3.09 3mydA1 ASN 622 HB3 -0.07 -0.03 0.02 -0.04 2.79 2.67 3mydA1 ASN 622 HD21 -0.02 -0.10 -0.01 -0.04 7.03 6.86 3mydA1 ASN 622 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.63 3mydA1 ALA 623 H -0.14 0.48 -0.21 -0.55 8.40 7.99 3mydA1 ALA 623 HA -0.27 0.00 0.48 -0.75 4.34 3.80 3mydA1 ALA 623 HB3 -0.48 0.00 0.21 -0.04 1.41 1.10 3mydA1 PHE 624 H -0.01 0.25 -0.55 -0.55 8.34 7.47 3mydA1 PHE 624 HA 0.03 0.21 0.91 -0.75 4.62 5.01 3mydA1 PHE 624 HB2 0.03 -0.02 -0.04 -0.04 3.15 3.08 3mydA1 PHE 624 HB3 0.03 -0.11 0.06 -0.04 3.06 3.01 3mydA1 PHE 624 HD2 0.06 0.01 -0.06 -0.04 7.28 7.25 3mydA1 PHE 624 HE2 0.09 -0.08 -0.06 -0.04 7.38 7.29 3mydA1 PHE 624 HZ 0.10 0.16 -0.06 -0.04 7.32 7.48 3mydA1 LYS 625 H 0.00 0.25 0.00 -0.55 8.42 8.12 3mydA1 LYS 625 HA -0.03 -0.09 0.30 -0.75 4.32 3.74 3mydA1 LYS 625 HB2 -0.03 0.07 0.05 -0.04 1.87 1.91 3mydA1 LYS 625 HB3 -0.04 -0.02 -0.24 -0.04 1.79 1.45 3mydA1 LYS 625 HG2 -0.11 -0.02 -0.13 -0.04 1.46 1.16 3mydA1 LYS 625 HG3 -0.06 0.23 0.04 -0.04 1.46 1.62 3mydA1 LYS 625 HD2 -0.05 -0.02 0.10 -0.04 1.69 1.68 3mydA1 LYS 625 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 3mydA1 LYS 625 HE2 -0.04 -0.07 0.02 -0.04 2.99 2.86 3mydA1 LYS 625 HE3 -0.05 0.10 0.07 -0.04 2.99 3.07 3mydA1 SER 626 H -0.01 0.67 0.30 -0.55 8.46 8.87 3mydA1 SER 626 HA -0.01 0.16 0.60 -0.75 4.49 4.49 3mydA1 SER 626 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.96 3mydA1 SER 626 HB3 -0.01 -0.14 0.18 -0.04 3.93 3.92 3mydA1 GLU 627 H -0.01 0.16 0.15 -0.55 8.60 8.37 3mydA1 GLU 627 HA -0.01 0.19 0.46 -0.75 4.29 4.18 3mydA1 GLU 627 HB2 0.00 -0.01 0.10 -0.04 2.09 2.15 3mydA1 GLU 627 HB3 0.00 0.05 0.12 -0.04 1.99 2.12 3mydA1 GLU 627 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 3mydA1 GLU 627 HG3 0.02 -0.08 0.08 -0.04 2.34 2.31 3mydA1 ASP 628 H 0.01 0.07 -0.20 -0.55 8.40 7.73 3mydA1 ASP 628 HA 0.01 0.14 0.56 -0.75 4.63 4.59 3mydA1 ASP 628 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 3mydA1 ASP 628 HB3 0.06 0.02 0.07 -0.04 2.70 2.80 3mydA1 GLY 629 H -0.01 0.43 -0.74 -0.55 8.43 7.56 3mydA1 GLY 629 HA2 -0.03 0.08 0.21 -0.51 4.01 3.76 3mydA1 GLY 629 HA3 -0.02 0.07 0.49 -0.51 4.01 4.04 3mydA1 ARG 630 H -0.02 0.00 -0.29 -0.55 8.46 7.59 3mydA1 ARG 630 HA -0.10 0.32 0.76 -0.75 4.34 4.56 3mydA1 ARG 630 HB2 -0.02 -0.07 -0.11 -0.04 1.90 1.67 3mydA1 ARG 630 HB3 -0.01 0.03 -0.33 -0.04 1.80 1.44 3mydA1 ARG 630 HG2 -0.00 -0.02 -0.30 -0.04 1.67 1.31 3mydA1 ARG 630 HG3 -0.01 0.05 -0.31 -0.04 1.67 1.37 3mydA1 ARG 630 HD2 0.01 0.01 -0.22 -0.04 3.22 2.98 3mydA1 ARG 630 HD3 0.02 -0.01 -0.12 -0.04 3.22 3.06 3mydA1 LEU 631 H -0.32 0.59 0.31 -0.55 8.37 8.40 3mydA1 LEU 631 HA -0.02 0.21 0.82 -0.75 4.35 4.61 3mydA1 LEU 631 HB2 -0.33 0.07 0.05 -0.04 1.64 1.38 3mydA1 LEU 631 HB3 -0.67 -0.10 0.10 -0.04 1.64 0.93 3mydA1 LEU 631 HG 0.08 0.20 -0.11 -0.04 1.64 1.77 3mydA1 LEU 631 HD13 0.14 0.01 -0.11 -0.04 0.93 0.93 3mydA1 LEU 631 HD23 0.26 -0.03 -0.41 -0.04 0.89 0.67 3mydA1 LYS 632 H 0.07 0.35 0.16 -0.55 8.42 8.44 3mydA1 LYS 632 HA 0.06 0.29 0.90 -0.75 4.32 4.82 3mydA1 LYS 632 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 3mydA1 LYS 632 HB3 -0.05 -0.00 -0.03 -0.04 1.79 1.67 3mydA1 LYS 632 HG2 -0.02 -0.01 -0.20 -0.04 1.46 1.18 3mydA1 LYS 632 HG3 -0.01 0.03 -0.34 -0.04 1.46 1.10 3mydA1 LYS 632 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.62 3mydA1 LYS 632 HD3 -0.05 0.02 -0.07 -0.04 1.68 1.54 3mydA1 LYS 632 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 3mydA1 LYS 632 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 3mydA1 PHE 633 H -0.35 0.43 0.41 -0.55 8.34 8.28 3mydA1 PHE 633 HA -0.01 0.24 0.98 -0.75 4.62 5.08 3mydA1 PHE 633 HB2 0.03 0.06 -0.11 -0.04 3.15 3.08 3mydA1 PHE 633 HB3 0.07 0.02 -0.44 -0.04 3.06 2.68 3mydA1 PHE 633 HD2 0.12 0.12 -0.36 -0.04 7.28 7.12 3mydA1 PHE 633 HE2 0.14 -0.06 -0.21 -0.04 7.38 7.21 3mydA1 PHE 633 HZ 0.04 -0.02 -0.15 -0.04 7.32 7.15 3mydA1 LEU 634 H 0.10 0.88 0.49 -0.55 8.37 9.30 3mydA1 LEU 634 HA -0.09 0.18 1.01 -0.75 4.35 4.69 3mydA1 LEU 634 HB2 -0.08 0.01 0.05 -0.04 1.64 1.58 3mydA1 LEU 634 HB3 -0.13 -0.03 0.00 -0.04 1.64 1.43 3mydA1 LEU 634 HG -0.07 -0.00 -0.16 -0.04 1.64 1.38 3mydA1 LEU 634 HD13 -0.08 0.02 -0.23 -0.04 0.93 0.59 3mydA1 LEU 634 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.58 3mydA1 THR 635 H -0.00 0.42 0.36 -0.55 8.28 8.52 3mydA1 THR 635 HA 0.05 0.20 0.66 -0.75 4.39 4.54 3mydA1 THR 635 HB 0.15 0.02 0.21 -0.04 4.32 4.66 3mydA1 THR 635 HG23 0.31 0.03 -0.06 -0.04 1.22 1.46 3mydA1 PHE 636 H 0.26 0.22 0.18 -0.55 8.34 8.45 3mydA1 PHE 636 HA -0.04 0.18 0.89 -0.75 4.62 4.90 3mydA1 PHE 636 HB2 0.01 -0.02 0.09 -0.04 3.15 3.18 3mydA1 PHE 636 HB3 -0.01 -0.06 -0.00 -0.04 3.06 2.94 3mydA1 PHE 636 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.16 3mydA1 PHE 636 HE2 0.02 0.04 -0.13 -0.04 7.38 7.27 3mydA1 PHE 636 HZ 0.02 0.07 -0.11 -0.04 7.32 7.26 3mydA1 SER 637 H -0.13 0.58 0.27 -0.55 8.46 8.63 3mydA1 SER 637 HA -0.06 0.15 0.48 -0.75 4.49 4.31 3mydA1 SER 637 HB2 -0.14 -0.03 0.15 -0.04 3.95 3.89 3mydA1 SER 637 HB3 -0.69 0.16 0.09 -0.04 3.93 3.45 3mydA1 THR 638 H 0.01 0.21 0.18 -0.55 8.28 8.12 3mydA1 THR 638 HA 0.04 0.12 0.42 -0.75 4.39 4.22 3mydA1 THR 638 HB 0.02 -0.02 0.15 -0.04 4.32 4.43 3mydA1 THR 638 HG23 0.02 0.02 -0.07 -0.04 1.22 1.16 3mydA1 ASP 639 H 0.02 0.12 -0.05 -0.55 8.40 7.94 3mydA1 ASP 639 HA 0.04 0.13 0.40 -0.75 4.63 4.44 3mydA1 ASP 639 HB2 0.02 -0.06 0.08 -0.04 2.71 2.72 3mydA1 ASP 639 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 3mydA1 SER 640 H 0.01 0.05 -0.43 -0.55 8.46 7.55 3mydA1 SER 640 HA 0.08 0.02 0.37 -0.75 4.49 4.21 3mydA1 SER 640 HB2 0.10 0.17 0.15 -0.04 3.95 4.33 3mydA1 SER 640 HB3 0.18 0.08 0.00 -0.04 3.93 4.16 3mydA1 GLU 641 H 0.06 0.64 -0.07 -0.55 8.60 8.68 3mydA1 GLU 641 HA -0.08 0.01 0.41 -0.75 4.29 3.88 3mydA1 GLU 641 HB2 0.04 0.06 0.16 -0.04 2.09 2.31 3mydA1 GLU 641 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 3mydA1 GLU 641 HG2 0.06 -0.08 0.05 -0.04 2.34 2.33 3mydA1 GLU 641 HG3 0.13 0.16 -0.09 -0.04 2.34 2.49 3mydA1 GLN 642 H 0.04 0.76 -0.04 -0.55 8.47 8.68 3mydA1 GLN 642 HA 0.00 0.01 0.40 -0.75 4.36 4.01 3mydA1 GLN 642 HB2 0.05 0.08 0.13 -0.04 2.15 2.37 3mydA1 GLN 642 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 3mydA1 GLN 642 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 3mydA1 GLN 642 HG3 0.03 0.09 0.04 -0.04 2.39 2.51 3mydA1 GLN 642 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.91 3mydA1 GLN 642 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 3mydA1 PHE 643 H 0.17 0.44 -0.27 -0.55 8.34 8.13 3mydA1 PHE 643 HA -0.02 0.03 0.36 -0.75 4.62 4.23 3mydA1 PHE 643 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.15 3mydA1 PHE 643 HB3 -0.03 0.09 0.18 -0.04 3.06 3.26 3mydA1 PHE 643 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.15 3mydA1 PHE 643 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 3mydA1 PHE 643 HZ -0.01 -0.08 -0.04 -0.04 7.32 7.16 3mydA1 LEU 644 H 0.05 0.56 -0.07 -0.55 8.37 8.37 3mydA1 LEU 644 HA -0.26 0.02 0.42 -0.75 4.35 3.78 3mydA1 LEU 644 HB2 -0.15 0.10 0.17 -0.04 1.64 1.72 3mydA1 LEU 644 HB3 -0.18 -0.04 -0.03 -0.04 1.64 1.35 3mydA1 LEU 644 HG -0.01 0.07 0.04 -0.04 1.64 1.70 3mydA1 LEU 644 HD13 -0.69 -0.02 -0.08 -0.04 0.93 0.10 3mydA1 LEU 644 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 3mydA1 LEU 645 H -0.09 0.57 -0.16 -0.55 8.37 8.14 3mydA1 LEU 645 HA -0.09 0.00 0.34 -0.75 4.35 3.85 3mydA1 LEU 645 HB2 -0.05 0.09 0.12 -0.04 1.64 1.76 3mydA1 LEU 645 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 3mydA1 LEU 645 HG -0.06 0.02 -0.01 -0.04 1.64 1.54 3mydA1 LEU 645 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.72 3mydA1 LEU 645 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 3mydA1 ASN 646 H -0.14 0.42 -0.31 -0.55 8.53 7.94 3mydA1 ASN 646 HA -0.08 0.04 0.51 -0.75 4.76 4.47 3mydA1 ASN 646 HB2 -0.07 0.02 0.12 -0.04 2.88 2.91 3mydA1 ASN 646 HB3 -0.20 0.12 0.15 -0.04 2.79 2.82 3mydA1 ASN 646 HD21 -0.03 -0.05 0.04 -0.04 7.03 6.96 3mydA1 ASN 646 HD22 -0.04 -0.01 0.06 -0.04 7.74 7.71 3mydA1 LYS 647 H -0.26 0.31 -0.32 -0.55 8.42 7.59 3mydA1 LYS 647 HA -0.15 0.14 0.77 -0.75 4.32 4.32 3mydA1 LYS 647 HB2 -0.30 0.01 0.05 -0.04 1.87 1.59 3mydA1 LYS 647 HB3 -0.19 0.15 0.18 -0.04 1.79 1.89 3mydA1 LYS 647 HG2 -0.73 0.23 0.02 -0.04 1.46 0.93 3mydA1 LYS 647 HG3 -0.69 -0.14 -0.01 -0.04 1.46 0.58 3mydA1 LYS 647 HD2 -0.17 0.08 0.09 -0.04 1.69 1.65 3mydA1 LYS 647 HD3 -0.20 0.10 -0.17 -0.04 1.68 1.37 3mydA1 LYS 647 HE2 -0.18 0.00 -0.06 -0.04 2.99 2.71 3mydA1 LYS 647 HE3 -0.36 -0.06 -0.02 -0.04 2.99 2.50 3mydA1 LEU 648 H -0.12 0.20 -0.38 -0.55 8.37 7.52 3mydA1 LEU 648 HA -0.08 0.14 0.74 -0.75 4.35 4.40 3mydA1 LEU 648 HB2 -0.09 -0.01 0.06 -0.04 1.64 1.56 3mydA1 LEU 648 HB3 -0.07 0.11 0.12 -0.04 1.64 1.76 3mydA1 LEU 648 HG -0.05 0.00 -0.20 -0.04 1.64 1.35 3mydA1 LEU 648 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.73 3mydA1 LEU 648 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 3mydA1 ARG 649 H -0.05 0.68 0.41 -0.55 8.46 8.95 3mydA1 ARG 649 HA -0.04 0.14 0.79 -0.75 4.34 4.48 3mydA1 ARG 649 HB2 -0.04 -0.04 0.01 -0.04 1.90 1.79 3mydA1 ARG 649 HB3 -0.03 0.01 -0.04 -0.04 1.80 1.70 3mydA1 ARG 649 HG2 -0.05 0.08 -0.47 -0.04 1.67 1.19 3mydA1 ARG 649 HG3 -0.04 -0.07 -0.09 -0.04 1.67 1.43 3mydA1 ARG 649 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.11 3mydA1 ARG 649 HD3 -0.04 0.18 0.12 -0.04 3.22 3.44 3mydA1 GLU 650 H -0.03 0.19 0.12 -0.55 8.60 8.33 3mydA1 GLU 650 HA -0.02 0.27 0.86 -0.75 4.29 4.64 3mydA1 GLU 650 HB2 -0.02 -0.02 -0.07 -0.04 2.09 1.93 3mydA1 GLU 650 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.95 3mydA1 GLU 650 HG2 -0.02 0.07 -0.48 -0.04 2.34 1.88 3mydA1 GLU 650 HG3 -0.02 -0.06 -0.46 -0.04 2.34 1.76 3mydA1 ASN 651 H -0.02 0.68 0.05 -0.55 8.53 8.69 3mydA1 ASN 651 HA -0.01 0.12 0.73 -0.75 4.76 4.84 3mydA1 ASN 651 HB2 -0.02 0.04 0.12 -0.04 2.88 2.98 3mydA1 ASN 651 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.74 3mydA1 ASN 651 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.92 3mydA1 ASN 651 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 3mydA1 GLY 652 H -0.01 0.18 0.05 -0.55 8.43 8.11 3mydA1 GLY 652 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 3mydA1 GLY 652 HA3 -0.01 0.04 0.68 -0.51 4.01 4.21 3mydA1 THR 653 H -0.01 0.17 0.19 -0.55 8.28 8.07 3mydA1 THR 653 HA -0.01 0.23 0.73 -0.75 4.39 4.58 3mydA1 THR 653 HB -0.01 -0.00 0.13 -0.04 4.32 4.40 3mydA1 THR 653 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 3mydA1 SER 654 H -0.02 0.52 -0.06 -0.55 8.46 8.35 3mydA1 SER 654 HA -0.02 0.10 0.80 -0.75 4.49 4.62 3mydA1 SER 654 HB2 -0.02 -0.09 0.08 -0.04 3.95 3.89 3mydA1 SER 654 HB3 -0.02 0.11 0.23 -0.04 3.93 4.21 3mydA1 LYS 655 H -0.02 0.15 0.15 -0.55 8.42 8.15 3mydA1 LYS 655 HA -0.03 0.32 0.95 -0.75 4.32 4.82 3mydA1 LYS 655 HB2 -0.02 -0.11 0.11 -0.04 1.87 1.80 3mydA1 LYS 655 HB3 -0.03 0.06 -0.01 -0.04 1.79 1.77 3mydA1 LYS 655 HG2 -0.02 0.02 -0.14 -0.04 1.46 1.28 3mydA1 LYS 655 HG3 -0.02 -0.01 -0.12 -0.04 1.46 1.27 3mydA1 LYS 655 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 3mydA1 LYS 655 HD3 -0.03 0.09 -0.01 -0.04 1.68 1.69 3mydA1 LYS 655 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 3mydA1 LYS 655 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.85 3mydA1 SER 656 H -0.03 0.73 0.40 -0.55 8.46 9.02 3mydA1 SER 656 HA -0.03 0.10 0.66 -0.75 4.49 4.46 3mydA1 SER 656 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 3mydA1 SER 656 HB3 -0.02 0.02 -0.19 -0.04 3.93 3.69 3mydA1 LEU 657 H -0.03 0.18 0.15 -0.55 8.37 8.13 3mydA1 LEU 657 HA -0.07 0.26 0.81 -0.75 4.35 4.60 3mydA1 LEU 657 HB2 -0.04 -0.00 0.08 -0.04 1.64 1.64 3mydA1 LEU 657 HB3 -0.06 0.01 -0.12 -0.04 1.64 1.43 3mydA1 LEU 657 HG -0.06 -0.10 -0.23 -0.04 1.64 1.20 3mydA1 LEU 657 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 3mydA1 LEU 657 HD23 -0.11 0.00 -0.15 -0.04 0.89 0.59 3mydA1 LEU 658 H -0.08 0.86 0.23 -0.55 8.37 8.83 3mydA1 LEU 658 HA -0.03 0.08 0.76 -0.75 4.35 4.40 3mydA1 LEU 658 HB2 -0.04 -0.02 -0.00 -0.04 1.64 1.54 3mydA1 LEU 658 HB3 -0.07 0.18 0.24 -0.04 1.64 1.95 3mydA1 LEU 658 HG -0.04 -0.07 -0.10 -0.04 1.64 1.39 3mydA1 LEU 658 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3mydA1 LEU 658 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 3mydA1 LEU 659 H -0.02 0.33 0.08 -0.55 8.37 8.22 3mydA1 LEU 659 HA -0.01 0.12 0.89 -0.75 4.35 4.60 3mydA1 LEU 659 HB2 0.02 0.05 -0.02 -0.04 1.64 1.65 3mydA1 LEU 659 HB3 0.06 -0.11 -0.13 -0.04 1.64 1.41 3mydA1 LEU 659 HG -0.04 -0.06 -0.52 -0.04 1.64 0.98 3mydA1 LEU 659 HD13 0.03 0.01 -0.14 -0.04 0.93 0.80 3mydA1 LEU 659 HD23 -0.03 0.04 -0.18 -0.04 0.89 0.68 3mydA1 ASN 660 H 0.04 0.10 0.11 -0.55 8.53 8.23 3mydA1 ASN 660 HA 0.02 0.24 0.67 -0.75 4.76 4.93 3mydA1 ASN 660 HB2 0.02 -0.05 0.21 -0.04 2.88 3.02 3mydA1 ASN 660 HB3 0.02 0.13 0.12 -0.04 2.79 3.02 3mydA1 ASN 660 HD21 0.06 0.04 0.03 -0.04 7.03 7.11 3mydA1 ASN 660 HD22 0.03 0.10 0.05 -0.04 7.74 7.88 3mydA1 VAL 661 H 0.02 0.18 0.16 -0.55 8.24 8.05 3mydA1 VAL 661 HA 0.02 0.18 0.34 -0.75 4.13 3.92 3mydA1 VAL 661 HB 0.02 0.08 0.06 -0.04 2.12 2.23 3mydA1 VAL 661 HG13 0.01 0.03 0.07 -0.04 0.97 1.04 3mydA1 VAL 661 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 3mydA1 GLY 662 H 0.03 0.09 -0.03 -0.55 8.43 7.97 3mydA1 GLY 662 HA2 0.02 0.13 0.45 -0.51 4.01 4.10 3mydA1 GLY 662 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 3mydA1 GLU 663 H 0.06 0.01 -0.32 -0.55 8.60 7.81 3mydA1 GLU 663 HA 0.08 0.11 0.43 -0.75 4.29 4.15 3mydA1 GLU 663 HB2 0.11 -0.06 0.08 -0.04 2.09 2.18 3mydA1 GLU 663 HB3 0.28 0.08 -0.03 -0.04 1.99 2.27 3mydA1 GLU 663 HG2 0.30 0.07 -0.00 -0.04 2.34 2.67 3mydA1 GLU 663 HG3 0.12 -0.08 -0.00 -0.04 2.34 2.33 3mydA1 LEU 664 H 0.06 0.60 -0.19 -0.55 8.37 8.30 3mydA1 LEU 664 HA 0.06 0.03 0.43 -0.75 4.35 4.12 3mydA1 LEU 664 HB2 0.03 0.08 0.01 -0.04 1.64 1.72 3mydA1 LEU 664 HB3 0.03 0.06 0.08 -0.04 1.64 1.77 3mydA1 LEU 664 HG 0.03 -0.01 -0.13 -0.04 1.64 1.49 3mydA1 LEU 664 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 3mydA1 LEU 664 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 3mydA1 GLN 665 H 0.04 0.49 -0.23 -0.55 8.47 8.22 3mydA1 GLN 665 HA 0.03 0.02 0.42 -0.75 4.36 4.08 3mydA1 GLN 665 HB2 0.02 0.04 0.15 -0.04 2.15 2.32 3mydA1 GLN 665 HB3 0.02 0.20 0.25 -0.04 2.02 2.46 3mydA1 GLN 665 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 3mydA1 GLN 665 HG3 0.02 -0.03 -0.30 -0.04 2.39 2.03 3mydA1 GLN 665 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3mydA1 GLN 665 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 3mydA1 LYS 666 H 0.03 0.50 -0.08 -0.55 8.42 8.32 3mydA1 LYS 666 HA 0.01 0.01 0.39 -0.75 4.32 3.97 3mydA1 LYS 666 HB2 -0.02 0.02 0.16 -0.04 1.87 1.99 3mydA1 LYS 666 HB3 -0.04 0.11 0.12 -0.04 1.79 1.94 3mydA1 LYS 666 HG2 -0.01 0.12 0.12 -0.04 1.46 1.64 3mydA1 LYS 666 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 3mydA1 LYS 666 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.66 3mydA1 LYS 666 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 3mydA1 LYS 666 HE2 -0.07 -0.02 0.04 -0.04 2.99 2.91 3mydA1 LYS 666 HE3 -0.06 0.33 0.12 -0.04 2.99 3.35 3mydA1 LEU 667 H 0.07 0.49 -0.28 -0.55 8.37 8.09 3mydA1 LEU 667 HA 0.12 -0.08 0.31 -0.75 4.35 3.95 3mydA1 LEU 667 HB2 0.12 -0.04 0.07 -0.04 1.64 1.75 3mydA1 LEU 667 HB3 0.08 0.19 0.16 -0.04 1.64 2.03 3mydA1 LEU 667 HG 0.10 0.05 -0.27 -0.04 1.64 1.48 3mydA1 LEU 667 HD13 0.16 -0.04 -0.02 -0.04 0.93 0.99 3mydA1 LEU 667 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 3mydA1 ILE 668 H 0.06 0.58 -0.12 -0.55 8.25 8.21 3mydA1 ILE 668 HA 0.06 0.01 0.44 -0.75 4.18 3.93 3mydA1 ILE 668 HB 0.04 0.10 0.15 -0.04 1.89 2.13 3mydA1 ILE 668 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 3mydA1 ILE 668 HG13 0.05 -0.07 -0.04 -0.04 1.21 1.11 3mydA1 ILE 668 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 3mydA1 ILE 668 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 3mydA1 GLU 669 H 0.03 0.63 0.02 -0.55 8.60 8.73 3mydA1 GLU 669 HA 0.02 0.02 0.47 -0.75 4.29 4.05 3mydA1 GLU 669 HB2 0.02 0.11 0.16 -0.04 2.09 2.34 3mydA1 GLU 669 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 3mydA1 GLU 669 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 3mydA1 GLU 669 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 3mydA1 GLY 670 H 0.05 0.55 -0.16 -0.55 8.43 8.32 3mydA1 GLY 670 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 3mydA1 GLY 670 HA3 0.06 0.07 0.25 -0.51 4.01 3.88 3mydA1 VAL 671 H 0.07 0.52 -0.13 -0.55 8.24 8.14 3mydA1 VAL 671 HA -0.05 -0.01 0.43 -0.75 4.13 3.74 3mydA1 VAL 671 HB 0.07 0.11 0.12 -0.04 2.12 2.38 3mydA1 VAL 671 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 3mydA1 VAL 671 HG23 0.16 0.01 -0.03 -0.04 0.95 1.04 3mydA1 SER 672 H 0.03 0.65 -0.04 -0.55 8.46 8.55 3mydA1 SER 672 HA 0.01 0.01 0.27 -0.75 4.49 4.03 3mydA1 SER 672 HB2 0.02 -0.02 0.07 -0.04 3.95 3.97 3mydA1 SER 672 HB3 0.02 0.13 0.15 -0.04 3.93 4.20 3mydA1 GLU 673 H 0.00 0.61 -0.19 -0.55 8.60 8.47 3mydA1 GLU 673 HA -0.00 0.05 0.51 -0.75 4.29 4.09 3mydA1 GLU 673 HB2 -0.00 0.12 0.13 -0.04 2.09 2.30 3mydA1 GLU 673 HB3 -0.01 -0.06 0.00 -0.04 1.99 1.89 3mydA1 GLU 673 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.30 3mydA1 GLU 673 HG3 0.00 0.09 0.09 -0.04 2.34 2.48 3mydA1 GLU 674 H -0.02 0.39 -0.15 -0.55 8.60 8.27 3mydA1 GLU 674 HA -0.03 0.03 0.53 -0.75 4.29 4.07 3mydA1 GLU 674 HB2 -0.04 0.15 0.16 -0.04 2.09 2.32 3mydA1 GLU 674 HB3 -0.07 0.05 0.02 -0.04 1.99 1.95 3mydA1 GLU 674 HG2 -0.08 -0.09 -0.21 -0.04 2.34 1.92 3mydA1 GLU 674 HG3 -0.06 -0.00 -0.09 -0.04 2.34 2.15 3mydA1 ALA 675 H -0.03 0.75 -0.08 -0.55 8.40 8.50 3mydA1 ALA 675 HA -0.03 -0.01 0.48 -0.75 4.34 4.03 3mydA1 ALA 675 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41 3mydA1 MET 676 H -0.01 0.55 -0.21 -0.55 8.47 8.25 3mydA1 MET 676 HA -0.00 0.02 0.39 -0.75 4.52 4.17 3mydA1 MET 676 HB2 -0.00 0.18 0.22 -0.04 2.15 2.51 3mydA1 MET 676 HB3 -0.01 0.14 0.19 -0.04 2.03 2.30 3mydA1 MET 676 HG2 -0.01 -0.04 -0.02 -0.04 2.63 2.52 3mydA1 MET 676 HG3 0.00 -0.01 0.06 -0.04 2.56 2.58 3mydA1 MET 676 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 3mydA1 LYS 677 H -0.02 0.38 -0.28 -0.55 8.42 7.94 3mydA1 LYS 677 HA -0.03 0.01 0.53 -0.75 4.32 4.08 3mydA1 LYS 677 HB2 -0.04 0.12 0.16 -0.04 1.87 2.07 3mydA1 LYS 677 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.67 3mydA1 LYS 677 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.40 3mydA1 LYS 677 HG3 -0.02 0.08 0.05 -0.04 1.46 1.53 3mydA1 LYS 677 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 3mydA1 LYS 677 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.57 3mydA1 LYS 677 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.85 3mydA1 LYS 677 HE3 -0.03 0.06 0.04 -0.04 2.99 3.02 3mydA1 VAL 678 H -0.04 0.42 -0.14 -0.55 8.24 7.93 3mydA1 VAL 678 HA -0.06 0.01 0.46 -0.75 4.13 3.79 3mydA1 VAL 678 HB -0.04 0.13 0.21 -0.04 2.12 2.37 3mydA1 VAL 678 HG13 -0.05 0.04 -0.13 -0.04 0.97 0.79 3mydA1 VAL 678 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.84 3mydA1 LEU 679 H -0.03 0.52 -0.08 -0.55 8.37 8.24 3mydA1 LEU 679 HA -0.04 0.21 0.43 -0.75 4.35 4.20 3mydA1 LEU 679 HB2 -0.01 0.09 0.12 -0.04 1.64 1.81 3mydA1 LEU 679 HB3 0.00 -0.07 -0.05 -0.04 1.64 1.47 3mydA1 LEU 679 HG -0.00 0.05 0.05 -0.04 1.64 1.69 3mydA1 LEU 679 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 3mydA1 LEU 679 HD23 0.03 0.04 -0.01 -0.04 0.89 0.92 3mydA1 GLN 680 H -0.03 0.43 -0.19 -0.55 8.47 8.14 3mydA1 GLN 680 HA -0.02 -0.04 0.52 -0.75 4.36 4.07 3mydA1 GLN 680 HB2 -0.03 0.10 0.19 -0.04 2.15 2.37 3mydA1 GLN 680 HB3 -0.03 -0.08 0.12 -0.04 2.02 1.99 3mydA1 GLN 680 HG2 -0.01 -0.10 0.09 -0.04 2.40 2.34 3mydA1 GLN 680 HG3 -0.01 0.16 0.13 -0.04 2.39 2.63 3mydA1 GLN 680 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.86 3mydA1 GLN 680 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.64 3mydA1 LYS 681 H -0.05 0.38 -0.47 -0.55 8.42 7.72 3mydA1 LYS 681 HA -0.07 0.03 0.62 -0.75 4.32 4.14 3mydA1 LYS 681 HB2 -0.07 0.21 0.14 -0.04 1.87 2.11 3mydA1 LYS 681 HB3 -0.09 -0.07 0.10 -0.04 1.79 1.69 3mydA1 LYS 681 HG2 -0.08 -0.07 0.03 -0.04 1.46 1.30 3mydA1 LYS 681 HG3 -0.06 0.11 0.01 -0.04 1.46 1.48 3mydA1 LYS 681 HD2 -0.07 0.00 -0.01 -0.04 1.69 1.57 3mydA1 LYS 681 HD3 -0.08 -0.04 0.01 -0.04 1.68 1.52 3mydA1 LYS 681 HE2 -0.06 0.01 -0.10 -0.04 2.99 2.81 3mydA1 LYS 681 HE3 -0.07 0.03 -0.03 -0.04 2.99 2.88 3mydA1 GLY 682 H -0.05 0.46 -0.38 -0.55 8.43 7.91 3mydA1 GLY 682 HA2 -0.05 -0.01 0.31 -0.51 4.01 3.75 3mydA1 GLY 682 HA3 -0.06 0.08 0.52 -0.51 4.01 4.03 3mydA1 ILE 683 H -0.08 0.36 0.00 -0.55 8.25 7.99 3mydA1 ILE 683 HA -0.11 0.12 0.85 -0.75 4.18 4.28 3mydA1 ILE 683 HB -0.07 0.06 -0.00 -0.04 1.89 1.84 3mydA1 ILE 683 HG12 -0.07 -0.03 -0.08 -0.04 1.49 1.27 3mydA1 ILE 683 HG13 -0.08 0.07 -0.46 -0.04 1.21 0.70 3mydA1 ILE 683 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 3mydA1 ILE 683 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.67 3mydA1 ALA 684 H -0.20 0.34 0.12 -0.55 8.40 8.11 3mydA1 ALA 684 HA -0.11 -0.02 0.31 -0.75 4.34 3.77 3mydA1 ALA 684 HB3 -0.41 0.02 -0.14 -0.04 1.41 0.84 3mydA1 PRO 685 HA 0.03 0.05 0.34 -0.51 4.44 4.35 3mydA1 PRO 685 HB2 0.06 0.04 -0.08 -0.04 2.28 2.26 3mydA1 PRO 685 HB3 0.19 0.04 0.04 -0.04 2.02 2.25 3mydA1 PRO 685 HG2 0.16 0.03 -0.03 -0.04 2.03 2.15 3mydA1 PRO 685 HG3 0.32 0.09 0.04 -0.04 2.03 2.44 3mydA1 PRO 685 HD2 0.08 0.15 0.26 -0.04 3.68 4.13 3mydA1 PRO 685 HD3 0.11 0.08 0.24 -0.04 3.65 4.04 3mydA1 VAL 686 H 0.02 0.22 0.18 -0.55 8.24 8.11 3mydA1 VAL 686 HA -0.02 0.12 0.60 -0.75 4.13 4.08 3mydA1 VAL 686 HB -0.00 0.04 0.20 -0.04 2.12 2.32 3mydA1 VAL 686 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 3mydA1 VAL 686 HG23 -0.01 0.00 0.06 -0.04 0.95 0.97 3mydA1 ILE 687 H 0.00 0.22 0.24 -0.55 8.25 8.16 3mydA1 ILE 687 HA -0.07 0.27 1.00 -0.75 4.18 4.62 3mydA1 ILE 687 HB 0.07 0.10 0.16 -0.04 1.89 2.18 3mydA1 ILE 687 HG12 -0.24 -0.01 -0.19 -0.04 1.49 1.01 3mydA1 ILE 687 HG13 -0.03 0.03 -0.40 -0.04 1.21 0.78 3mydA1 ILE 687 HG23 -0.05 -0.03 -0.27 -0.04 0.93 0.54 3mydA1 ILE 687 HD13 0.06 0.03 -0.02 -0.04 0.88 0.91 3mydA1 LEU 688 H -0.02 0.91 0.44 -0.55 8.37 9.14 3mydA1 LEU 688 HA 0.04 0.23 0.99 -0.75 4.35 4.86 3mydA1 LEU 688 HB2 0.07 -0.05 0.05 -0.04 1.64 1.67 3mydA1 LEU 688 HB3 0.07 -0.07 -0.05 -0.04 1.64 1.54 3mydA1 LEU 688 HG 0.01 0.11 -0.15 -0.04 1.64 1.56 3mydA1 LEU 688 HD13 0.09 -0.02 -0.15 -0.04 0.93 0.81 3mydA1 LEU 688 HD23 -0.11 0.00 -0.28 -0.04 0.89 0.47 3mydA1 ILE 689 H 0.10 0.54 0.30 -0.55 8.25 8.64 3mydA1 ILE 689 HA -0.05 0.27 0.98 -0.75 4.18 4.63 3mydA1 ILE 689 HB -0.06 -0.01 0.05 -0.04 1.89 1.82 3mydA1 ILE 689 HG12 -0.07 0.05 -0.25 -0.04 1.49 1.18 3mydA1 ILE 689 HG13 0.01 -0.01 -0.40 -0.04 1.21 0.77 3mydA1 ILE 689 HG23 -0.10 -0.02 -0.29 -0.04 0.93 0.48 3mydA1 ILE 689 HD13 -0.64 0.00 -0.21 -0.04 0.88 -0.01 3mydA1 VAL 690 H -0.15 0.78 0.32 -0.55 8.24 8.65 3mydA1 VAL 690 HA -0.05 0.12 0.84 -0.75 4.13 4.29 3mydA1 VAL 690 HB -0.04 -0.13 0.10 -0.04 2.12 2.00 3mydA1 VAL 690 HG13 0.19 0.00 -0.29 -0.04 0.97 0.83 3mydA1 VAL 690 HG23 -0.06 0.09 -0.29 -0.04 0.95 0.65 3mydA1 GLU 691 H -0.11 0.11 0.14 -0.55 8.60 8.19 3mydA1 GLU 691 HA -0.35 0.11 0.76 -0.75 4.29 4.06 3mydA1 GLU 691 HB2 0.05 0.07 0.15 -0.04 2.09 2.32 3mydA1 GLU 691 HB3 0.13 0.07 0.12 -0.04 1.99 2.27 3mydA1 GLU 691 HG2 -0.02 -0.01 0.08 -0.04 2.34 2.35 3mydA1 GLU 691 HG3 -0.03 -0.18 -0.14 -0.04 2.34 1.96 3mydA1 PRO 692 HA -0.05 0.07 0.34 -0.51 4.44 4.30 3mydA1 PRO 692 HB2 -0.01 0.04 0.07 -0.04 2.28 2.34 3mydA1 PRO 692 HB3 -0.01 0.11 0.07 -0.04 2.02 2.15 3mydA1 PRO 692 HG2 0.01 0.13 0.10 -0.04 2.03 2.23 3mydA1 PRO 692 HG3 0.00 0.01 0.13 -0.04 2.03 2.12 3mydA1 PRO 692 HD2 0.03 0.14 0.23 -0.04 3.68 4.04 3mydA1 PRO 692 HD3 0.01 0.07 0.30 -0.04 3.65 3.99 3mydA1 ASN 693 H -0.03 0.11 -0.22 -0.55 8.53 7.85 3mydA1 ASN 693 HA -0.03 0.10 0.30 -0.75 4.76 4.39 3mydA1 ASN 693 HB2 -0.03 -0.06 -0.01 -0.04 2.88 2.75 3mydA1 ASN 693 HB3 -0.03 0.07 -0.10 -0.04 2.79 2.68 3mydA1 ASN 693 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 3mydA1 ASN 693 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 3mydA1 LEU 694 H -0.06 0.41 -0.36 -0.55 8.37 7.81 3mydA1 LEU 694 HA -0.06 0.20 0.78 -0.75 4.35 4.51 3mydA1 LEU 694 HB2 -0.08 0.03 -0.01 -0.04 1.64 1.54 3mydA1 LEU 694 HB3 -0.10 -0.01 -0.01 -0.04 1.64 1.48 3mydA1 LEU 694 HG -0.07 -0.07 -0.20 -0.04 1.64 1.26 3mydA1 LEU 694 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 3mydA1 LEU 694 HD23 -0.11 0.03 -0.21 -0.04 0.89 0.56 3mydA1 ARG 695 H -0.04 0.40 -0.20 -0.55 8.46 8.06 3mydA1 ARG 695 HA -0.03 0.05 -0.01 -0.75 4.34 3.60 3mydA1 ARG 695 HB2 -0.05 0.01 -0.03 -0.04 1.90 1.79 3mydA1 ARG 695 HB3 -0.02 0.01 0.04 -0.04 1.80 1.79 3mydA1 ARG 695 HG2 -0.01 0.03 -0.30 -0.04 1.67 1.35 3mydA1 ARG 695 HG3 -0.04 -0.00 -0.66 -0.04 1.67 0.93 3mydA1 ARG 695 HD2 -0.00 0.19 -0.08 -0.04 3.22 3.29 3mydA1 ARG 695 HD3 -0.01 -0.11 -0.09 -0.04 3.22 2.97 3mydA1 LYS 696 H -0.02 0.17 -0.07 -0.55 8.42 7.95 3mydA1 LYS 696 HA 0.00 0.14 0.38 -0.75 4.32 4.09 3mydA1 LYS 696 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 3mydA1 LYS 696 HB3 -0.01 0.06 -0.05 -0.04 1.79 1.74 3mydA1 LYS 696 HG2 0.00 0.04 0.03 -0.04 1.46 1.50 3mydA1 LYS 696 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 3mydA1 LYS 696 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 3mydA1 LYS 696 HD3 0.00 -0.07 0.11 -0.04 1.68 1.68 3mydA1 LYS 696 HE2 0.01 0.06 0.01 -0.04 2.99 3.03 3mydA1 LYS 696 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 3mydA1 ALA 697 H -0.02 0.10 -0.29 -0.55 8.40 7.64 3mydA1 ALA 697 HA -0.02 0.16 0.42 -0.75 4.34 4.14 3mydA1 ALA 697 HB3 -0.04 -0.01 -0.15 -0.04 1.41 1.17 3mydA1 LEU 698 H -0.03 0.60 -0.28 -0.55 8.37 8.11 3mydA1 LEU 698 HA -0.01 0.00 0.39 -0.75 4.35 3.97 3mydA1 LEU 698 HB2 -0.05 0.11 0.06 -0.04 1.64 1.73 3mydA1 LEU 698 HB3 0.01 0.09 0.01 -0.04 1.64 1.70 3mydA1 LEU 698 HG 0.10 0.02 -0.12 -0.04 1.64 1.60 3mydA1 LEU 698 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 3mydA1 LEU 698 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.59 3mydA1 SER 699 H 0.01 0.54 -0.08 -0.55 8.46 8.38 3mydA1 SER 699 HA 0.03 0.02 0.41 -0.75 4.49 4.20 3mydA1 SER 699 HB2 0.02 0.07 0.16 -0.04 3.95 4.16 3mydA1 SER 699 HB3 0.02 0.02 0.19 -0.04 3.93 4.13 3mydA1 ASN 700 H 0.01 0.67 -0.10 -0.55 8.53 8.57 3mydA1 ASN 700 HA 0.03 0.04 0.47 -0.75 4.76 4.54 3mydA1 ASN 700 HB2 -0.00 0.08 0.17 -0.04 2.88 3.09 3mydA1 ASN 700 HB3 0.00 -0.06 0.00 -0.04 2.79 2.69 3mydA1 ASN 700 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.88 3mydA1 ASN 700 HD22 -0.01 0.02 0.02 -0.04 7.74 7.72 3mydA1 GLN 701 H 0.01 0.44 -0.22 -0.55 8.47 8.16 3mydA1 GLN 701 HA 0.01 -0.00 0.39 -0.75 4.36 4.01 3mydA1 GLN 701 HB2 -0.00 0.13 0.19 -0.04 2.15 2.43 3mydA1 GLN 701 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 3mydA1 GLN 701 HG2 0.01 -0.07 -0.01 -0.04 2.40 2.29 3mydA1 GLN 701 HG3 0.03 -0.01 -0.06 -0.04 2.39 2.30 3mydA1 GLN 701 HE21 -0.00 0.03 0.06 -0.04 6.97 7.01 3mydA1 GLN 701 HE22 -0.01 -0.06 0.07 -0.04 7.69 7.66 3mydA1 MET 702 H 0.03 0.62 -0.14 -0.55 8.47 8.44 3mydA1 MET 702 HA 0.04 -0.04 0.45 -0.75 4.52 4.21 3mydA1 MET 702 HB2 0.04 0.14 0.18 -0.04 2.15 2.47 3mydA1 MET 702 HB3 0.04 0.11 0.05 -0.04 2.03 2.18 3mydA1 MET 702 HG2 0.06 0.22 0.01 -0.04 2.63 2.88 3mydA1 MET 702 HG3 0.06 -0.05 -0.11 -0.04 2.56 2.43 3mydA1 MET 702 HE3 0.08 -0.04 -0.18 -0.04 2.10 1.92 3mydA1 GLU 703 H 0.03 0.53 -0.01 -0.55 8.60 8.61 3mydA1 GLU 703 HA 0.02 0.07 0.40 -0.75 4.29 4.02 3mydA1 GLU 703 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 3mydA1 GLU 703 HB3 0.05 0.07 0.15 -0.04 1.99 2.22 3mydA1 GLU 703 HG2 0.06 0.07 0.16 -0.04 2.34 2.58 3mydA1 GLU 703 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.26 3mydA1 GLN 704 H 0.02 0.45 -0.31 -0.55 8.47 8.09 3mydA1 GLN 704 HA 0.02 0.06 0.57 -0.75 4.36 4.25 3mydA1 GLN 704 HB2 0.02 0.11 0.12 -0.04 2.15 2.35 3mydA1 GLN 704 HB3 0.01 -0.09 0.06 -0.04 2.02 1.97 3mydA1 GLN 704 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 3mydA1 GLN 704 HG3 0.02 0.08 0.06 -0.04 2.39 2.51 3mydA1 GLN 704 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.81 3mydA1 GLN 704 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 3mydA1 ALA 705 H 0.02 0.36 -0.24 -0.55 8.40 7.99 3mydA1 ALA 705 HA 0.02 0.07 0.74 -0.75 4.34 4.41 3mydA1 ALA 705 HB3 0.03 -0.03 0.12 -0.04 1.41 1.49 3mydA1 ARG 706 H 0.02 0.21 -0.46 -0.55 8.46 7.68 3mydA1 ARG 706 HA 0.02 0.10 0.25 -0.75 4.34 3.95 3mydA1 ARG 706 HB2 0.02 0.16 0.01 -0.04 1.90 2.04 3mydA1 ARG 706 HB3 0.02 -0.07 0.19 -0.04 1.80 1.90 3mydA1 ARG 706 HG2 0.02 0.15 -0.03 -0.04 1.67 1.76 3mydA1 ARG 706 HG3 0.02 0.00 -0.24 -0.04 1.67 1.41 3mydA1 ARG 706 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 3mydA1 ARG 706 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 3mydA1 ILE 707 H 0.03 0.43 -0.13 -0.55 8.25 8.03 3mydA1 ILE 707 HA 0.02 0.10 0.68 -0.75 4.18 4.22 3mydA1 ILE 707 HB 0.03 -0.06 0.06 -0.04 1.89 1.89 3mydA1 ILE 707 HG12 0.03 0.03 -0.16 -0.04 1.49 1.35 3mydA1 ILE 707 HG13 0.04 -0.08 -0.03 -0.04 1.21 1.09 3mydA1 ILE 707 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 3mydA1 ILE 707 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 3mydA1 ASP 708 H 0.03 0.18 0.06 -0.55 8.40 8.12 3mydA1 ASP 708 HA 0.02 0.15 0.53 -0.75 4.63 4.57 3mydA1 ASP 708 HB2 0.03 0.03 0.06 -0.04 2.71 2.79 3mydA1 ASP 708 HB3 0.05 -0.03 0.21 -0.04 2.70 2.89 3mydA1 VAL 709 H 0.02 0.39 0.20 -0.55 8.24 8.30 3mydA1 VAL 709 HA 0.01 0.19 0.88 -0.75 4.13 4.45 3mydA1 VAL 709 HB -0.00 0.08 -0.03 -0.04 2.12 2.13 3mydA1 VAL 709 HG13 0.01 -0.04 -0.33 -0.04 0.97 0.57 3mydA1 VAL 709 HG23 0.03 -0.00 -0.22 -0.04 0.95 0.71 3mydA1 VAL 710 H -0.05 0.68 0.33 -0.55 8.24 8.65 3mydA1 VAL 710 HA -0.07 0.19 0.89 -0.75 4.13 4.38 3mydA1 VAL 710 HB -0.30 -0.06 0.06 -0.04 2.12 1.79 3mydA1 VAL 710 HG13 -0.69 0.02 -0.18 -0.04 0.97 0.08 3mydA1 VAL 710 HG23 -0.12 0.03 -0.10 -0.04 0.95 0.71 3mydA1 VAL 711 H -0.05 0.26 0.11 -0.55 8.24 8.01 3mydA1 VAL 711 HA -0.02 0.21 1.02 -0.75 4.13 4.59 3mydA1 VAL 711 HB 0.00 0.01 0.11 -0.04 2.12 2.21 3mydA1 VAL 711 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.78 3mydA1 VAL 711 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.71 3mydA1 LEU 712 H -0.04 0.82 0.38 -0.55 8.37 8.98 3mydA1 LEU 712 HA -0.03 0.19 0.90 -0.75 4.35 4.65 3mydA1 LEU 712 HB2 -0.05 -0.02 -0.05 -0.04 1.64 1.48 3mydA1 LEU 712 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.55 3mydA1 LEU 712 HG -0.19 -0.02 -0.33 -0.04 1.64 1.06 3mydA1 LEU 712 HD13 -0.00 0.01 -0.20 -0.04 0.93 0.71 3mydA1 LEU 712 HD23 -0.08 0.07 -0.15 -0.04 0.89 0.69 3mydA1 SER 713 H -0.02 0.20 0.12 -0.55 8.46 8.21 3mydA1 SER 713 HA -0.18 0.40 0.90 -0.75 4.49 4.86 3mydA1 SER 713 HB2 -0.06 0.02 -0.05 -0.04 3.95 3.81 3mydA1 SER 713 HB3 -0.02 0.10 0.06 -0.04 3.93 4.03 3mydA1 HIS 714 H -0.34 0.29 0.25 -0.55 8.41 8.06 3mydA1 HIS 714 HA -0.09 0.11 0.31 -0.75 4.63 4.21 3mydA1 HIS 714 HB2 -0.04 -0.06 0.07 -0.04 3.26 3.19 3mydA1 HIS 714 HB3 -0.07 0.06 0.03 -0.04 3.20 3.17 3mydA1 HIS 714 HD2 -0.13 0.04 -0.13 -0.04 6.97 6.70 3mydA1 HIS 714 HE1 -0.01 -0.06 -0.10 -0.04 7.75 7.53 3mydA1 ALA 715 H 0.02 -0.02 -0.39 -0.55 8.40 7.47 3mydA1 ALA 715 HA 0.03 0.12 0.40 -0.75 4.34 4.13 3mydA1 ALA 715 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 3mydA1 GLU 716 H 0.02 0.41 -0.60 -0.55 8.60 7.89 3mydA1 GLU 716 HA 0.04 0.19 0.63 -0.75 4.29 4.40 3mydA1 GLU 716 HB2 0.04 0.07 0.04 -0.04 2.09 2.21 3mydA1 GLU 716 HB3 0.08 0.03 0.08 -0.04 1.99 2.13 3mydA1 GLU 716 HG2 0.04 0.23 -0.33 -0.04 2.34 2.24 3mydA1 GLU 716 HG3 0.02 -0.18 -0.39 -0.04 2.34 1.76 3mydA1 LEU 717 H 0.03 0.31 -0.25 -0.55 8.37 7.90 3mydA1 LEU 717 HA 0.18 0.10 0.51 -0.75 4.35 4.39 3mydA1 LEU 717 HB2 -0.11 0.06 0.08 -0.04 1.64 1.64 3mydA1 LEU 717 HB3 -0.24 0.02 -0.11 -0.04 1.64 1.26 3mydA1 LEU 717 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 3mydA1 LEU 717 HD13 -0.28 -0.02 -0.12 -0.04 0.93 0.48 3mydA1 LEU 717 HD23 0.10 0.00 -0.30 -0.04 0.89 0.65 3mydA1 ASP 718 H 0.25 0.21 0.12 -0.55 8.40 8.43 3mydA1 ASP 718 HA 0.08 0.16 0.65 -0.75 4.63 4.77 3mydA1 ASP 718 HB2 0.08 0.06 -0.28 -0.04 2.71 2.53 3mydA1 ASP 718 HB3 0.12 0.04 0.16 -0.04 2.70 2.97 3mydA1 PRO 719 HA 0.08 0.13 0.28 -0.51 4.44 4.43 3mydA1 PRO 719 HB2 0.02 0.02 0.04 -0.04 2.28 2.31 3mydA1 PRO 719 HB3 -0.02 0.02 0.08 -0.04 2.02 2.05 3mydA1 PRO 719 HG2 0.02 -0.00 0.00 -0.04 2.03 2.01 3mydA1 PRO 719 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 3mydA1 PRO 719 HD2 0.04 0.01 0.23 -0.04 3.68 3.92 3mydA1 PRO 719 HD3 0.01 0.39 0.26 -0.04 3.65 4.28 3mydA1 ASN 720 H 0.08 -0.02 -0.59 -0.55 8.53 7.46 3mydA1 ASN 720 HA 0.05 0.12 0.67 -0.75 4.76 4.85 3mydA1 ASN 720 HB2 0.04 -0.02 -0.02 -0.04 2.88 2.84 3mydA1 ASN 720 HB3 0.03 0.01 0.07 -0.04 2.79 2.86 3mydA1 ASN 720 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.98 3mydA1 ASN 720 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 3mydA1 SER 721 H 0.17 0.44 -0.14 -0.55 8.46 8.38 3mydA1 SER 721 HA 0.02 0.14 0.79 -0.75 4.49 4.69 3mydA1 SER 721 HB2 -0.02 0.05 0.01 -0.04 3.95 3.94 3mydA1 SER 721 HB3 -0.18 0.09 0.12 -0.04 3.93 3.91 3mydA1 ASN 722 H -0.07 0.26 0.22 -0.55 8.53 8.40 3mydA1 ASN 722 HA 0.14 0.10 0.70 -0.75 4.76 4.94 3mydA1 ASN 722 HB2 -0.02 0.10 0.04 -0.04 2.88 2.96 3mydA1 ASN 722 HB3 0.03 0.01 -0.01 -0.04 2.79 2.79 3mydA1 ASN 722 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 3mydA1 ASN 722 HD22 0.00 0.06 -0.02 -0.04 7.74 7.74 3mydA1 PHE 723 H 0.27 0.20 0.22 -0.55 8.34 8.48 3mydA1 PHE 723 HA 0.16 0.27 0.95 -0.75 4.62 5.24 3mydA1 PHE 723 HB2 0.12 -0.04 0.03 -0.04 3.15 3.22 3mydA1 PHE 723 HB3 0.37 -0.03 -0.04 -0.04 3.06 3.31 3mydA1 PHE 723 HD2 0.00 0.07 -0.21 -0.04 7.28 7.10 3mydA1 PHE 723 HE2 -0.03 0.12 -0.17 -0.04 7.38 7.26 3mydA1 PHE 723 HZ 0.00 -0.16 -0.09 -0.04 7.32 7.03 3mydA1 GLU 724 H 0.33 0.74 0.27 -0.55 8.60 9.39 3mydA1 GLU 724 HA 0.07 0.08 0.65 -0.75 4.29 4.34 3mydA1 GLU 724 HB2 0.02 0.05 -0.13 -0.04 2.09 1.98 3mydA1 GLU 724 HB3 -0.01 -0.03 -0.06 -0.04 1.99 1.85 3mydA1 GLU 724 HG2 -0.11 0.05 -0.51 -0.04 2.34 1.72 3mydA1 GLU 724 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.23 3mydA1 ALA 725 H -0.13 0.14 0.09 -0.55 8.40 7.95 3mydA1 ALA 725 HA -1.43 0.16 0.75 -0.75 4.34 3.07 3mydA1 ALA 725 HB3 -0.20 -0.01 0.06 -0.04 1.41 1.21 3mydA1 LEU 726 H -0.45 0.80 0.46 -0.55 8.37 8.63 3mydA1 LEU 726 HA -0.15 0.15 0.67 -0.75 4.35 4.27 3mydA1 LEU 726 HB2 -0.15 0.03 -0.03 -0.04 1.64 1.44 3mydA1 LEU 726 HB3 -0.11 -0.01 0.01 -0.04 1.64 1.48 3mydA1 LEU 726 HG -0.19 -0.02 -0.05 -0.04 1.64 1.34 3mydA1 LEU 726 HD13 -0.08 0.00 -0.16 -0.04 0.93 0.66 3mydA1 LEU 726 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 3mydA1 GLY 727 H -0.19 0.20 0.20 -0.55 8.43 8.10 3mydA1 GLY 727 HA2 -0.06 0.05 0.37 -0.51 4.01 3.86 3mydA1 GLY 727 HA3 -0.07 0.12 0.36 -0.51 4.01 3.91 3mydA1 THR 728 H 0.01 0.25 0.16 -0.55 8.28 8.15 3mydA1 THR 728 HA -0.05 0.28 1.10 -0.75 4.39 4.97 3mydA1 THR 728 HB -0.04 -0.03 -0.09 -0.04 4.32 4.12 3mydA1 THR 728 HG23 0.02 0.01 -0.19 -0.04 1.22 1.01 3mydA1 ILE 729 H -0.19 0.92 0.42 -0.55 8.25 8.86 3mydA1 ILE 729 HA -0.02 0.17 0.71 -0.75 4.18 4.29 3mydA1 ILE 729 HB -0.64 -0.10 0.02 -0.04 1.89 1.14 3mydA1 ILE 729 HG12 -0.18 0.16 -0.11 -0.04 1.49 1.33 3mydA1 ILE 729 HG13 -0.22 -0.04 -0.16 -0.04 1.21 0.75 3mydA1 ILE 729 HG23 -0.01 0.00 -0.36 -0.04 0.93 0.52 3mydA1 ILE 729 HD13 -0.61 -0.00 -0.19 -0.04 0.88 0.03 3mydA1 HIS 730 H 0.17 0.34 0.18 -0.55 8.41 8.55 3mydA1 HIS 730 HA 0.05 -0.06 0.90 -0.75 4.63 4.77 3mydA1 HIS 730 HB2 -0.00 0.11 0.16 -0.04 3.26 3.49 3mydA1 HIS 730 HB3 -0.00 -0.02 -0.01 -0.04 3.20 3.13 3mydA1 HIS 730 HD2 -0.01 0.27 -0.19 -0.04 6.97 6.99 3mydA1 HIS 730 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 3mydA1 ILE 731 H 0.07 0.02 0.08 -0.55 8.25 7.87 3mydA1 ILE 731 HA 0.04 0.29 0.73 -0.75 4.18 4.49 3mydA1 ILE 731 HB -0.08 -0.09 -0.03 -0.04 1.89 1.65 3mydA1 ILE 731 HG12 0.19 0.12 -0.10 -0.04 1.49 1.66 3mydA1 ILE 731 HG13 0.25 -0.12 -0.13 -0.04 1.21 1.16 3mydA1 ILE 731 HG23 -0.07 0.03 -0.21 -0.04 0.93 0.64 3mydA1 ILE 731 HD13 0.11 0.01 -0.05 -0.04 0.88 0.90 3mydA1 ASN 732 H -0.01 -0.11 -0.06 -0.55 8.53 7.80 3mydA1 ASN 732 HA -0.04 -0.01 0.11 -0.75 4.76 4.07 3mydA1 ASN 732 HB2 -0.02 0.20 -0.33 -0.04 2.88 2.69 3mydA1 ASN 732 HB3 -0.02 0.03 -0.01 -0.04 2.79 2.74 3mydA1 ASN 732 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 3mydA1 ASN 732 HD22 0.00 0.07 -0.12 -0.04 7.74 7.65