============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 4 1.000 28.179 18.361 0.200 -99.200 -91.000 HIS 5 0.900 22.034 24.711 0.224 -99.200 -91.000 TYR 8 0.840 24.361 27.834 9.233 -99.200 -91.000 HIS 12 0.900 28.540 20.449 21.354 -99.200 -91.000 PHE 19 1.000 14.096 11.428 22.656 -99.200 -91.000 PHE 25 1.000 -2.343 13.666 24.506 -99.200 -91.000 PHE 45 1.000 4.533 19.106 26.429 -99.200 -91.000 PHE 48 1.000 6.862 18.101 31.880 -99.200 -91.000 HIS 56 0.900 22.415 24.056 35.794 -99.200 -91.000 TYR 67 0.840 9.888 19.019 27.179 -99.200 -91.000 TYR 68 0.840 13.647 15.776 21.191 -99.200 -91.000 HIS 80 0.900 27.112 14.080 30.810 -99.200 -91.000 HIS 82 0.900 25.531 13.632 39.198 -99.200 -91.000 HIS 113 0.900 23.028 6.010 25.487 -99.200 -91.000 HIS 118 0.900 27.524 14.891 14.719 -99.200 -91.000 TRP 127 1.040 17.686 27.027 10.026 -99.200 -91.000 TRP6 127 1.020 19.689 28.259 10.127 -99.200 -91.000 PHE 129 1.000 20.761 23.390 19.626 -99.200 -91.000 TRP 132 1.040 19.688 15.653 14.200 -99.200 -91.000 TRP6 132 1.020 20.790 17.741 14.178 -99.200 -91.000 HIS 141 0.900 14.232 2.505 19.318 -99.200 -91.000 HIS 152 0.900 14.511 2.294 30.615 -99.200 -91.000 TYR 160 0.840 29.641 10.062 30.803 -99.200 -91.000 TYR 165 0.840 20.848 10.347 41.132 -99.200 -91.000 TYR 178 0.840 18.274 1.012 18.368 -99.200 -91.000 HIS 182 0.900 21.310 -2.236 18.044 -99.200 -91.000 PHE 187 1.000 21.630 -0.521 34.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3maaA1 ASP 376 HA 0.08 -0.07 0.22 -0.75 4.63 4.10 3maaA1 ASP 376 HB2 0.03 -0.04 0.06 -0.04 2.71 2.71 3maaA1 ASP 376 HB3 0.03 0.02 -0.08 -0.04 2.70 2.63 3maaA1 MET 377 H 0.05 -0.03 0.17 -0.55 8.47 8.11 3maaA1 MET 377 HA 0.02 0.20 0.64 -0.75 4.52 4.62 3maaA1 MET 377 HB2 0.02 -0.01 -0.04 -0.04 2.15 2.08 3maaA1 MET 377 HB3 0.02 -0.03 0.03 -0.04 2.03 2.01 3maaA1 MET 377 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 3maaA1 MET 377 HG3 0.01 -0.00 0.13 -0.04 2.56 2.65 3maaA1 MET 377 HE3 0.01 -0.01 0.03 -0.04 2.10 2.09 3maaA1 MET 378 H 0.06 -0.03 0.19 -0.55 8.47 8.13 3maaA1 MET 378 HA -0.05 0.23 0.87 -0.75 4.52 4.81 3maaA1 MET 378 HB2 0.06 -0.06 0.02 -0.04 2.15 2.12 3maaA1 MET 378 HB3 -0.01 -0.00 -0.04 -0.04 2.03 1.94 3maaA1 MET 378 HG2 -0.03 0.09 0.09 -0.04 2.63 2.73 3maaA1 MET 378 HG3 0.00 -0.02 -0.29 -0.04 2.56 2.21 3maaA1 MET 378 HE3 0.04 -0.01 -0.03 -0.04 2.10 2.05 3maaA1 PHE 379 H 0.22 0.05 0.17 -0.55 8.34 8.23 3maaA1 PHE 379 HA -0.07 0.13 0.79 -0.75 4.62 4.71 3maaA1 PHE 379 HB2 -0.01 -0.05 0.10 -0.04 3.15 3.15 3maaA1 PHE 379 HB3 0.00 0.20 -0.05 -0.04 3.06 3.17 3maaA1 PHE 379 HD2 -0.02 -0.02 -0.01 -0.04 7.28 7.19 3maaA1 PHE 379 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.29 3maaA1 PHE 379 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.24 3maaA1 HIS 380 H 0.02 0.08 0.02 -0.55 8.41 7.98 3maaA1 HIS 380 HA 0.11 0.07 0.55 -0.75 4.63 4.59 3maaA1 HIS 380 HB2 0.10 -0.06 0.06 -0.04 3.26 3.33 3maaA1 HIS 380 HB3 0.14 0.12 -0.05 -0.04 3.20 3.37 3maaA1 HIS 380 HD2 0.08 0.03 -0.03 -0.04 6.97 7.02 3maaA1 HIS 380 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 3maaA1 LYS 381 H 0.24 0.09 0.11 -0.55 8.42 8.30 3maaA1 LYS 381 HA 0.07 0.06 0.46 -0.75 4.32 4.15 3maaA1 LYS 381 HB2 0.11 0.04 0.13 -0.04 1.87 2.12 3maaA1 LYS 381 HB3 0.26 -0.02 0.02 -0.04 1.79 2.00 3maaA1 LYS 381 HG2 -0.27 -0.03 -0.10 -0.04 1.46 1.03 3maaA1 LYS 381 HG3 -0.08 0.02 0.04 -0.04 1.46 1.40 3maaA1 LYS 381 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.53 3maaA1 LYS 381 HD3 -0.15 -0.01 -0.07 -0.04 1.68 1.41 3maaA1 LYS 381 HE2 -1.69 -0.02 -0.21 -0.04 2.99 1.02 3maaA1 LYS 381 HE3 -0.42 0.02 -0.07 -0.04 2.99 2.49 3maaA1 ILE 382 H -0.05 0.15 0.14 -0.55 8.25 7.94 3maaA1 ILE 382 HA 0.10 0.16 0.65 -0.75 4.18 4.34 3maaA1 ILE 382 HB -0.04 -0.04 0.10 -0.04 1.89 1.86 3maaA1 ILE 382 HG12 -0.05 0.06 0.06 -0.04 1.49 1.52 3maaA1 ILE 382 HG13 -0.03 -0.11 0.26 -0.04 1.21 1.29 3maaA1 ILE 382 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.85 3maaA1 ILE 382 HD13 -0.07 0.00 0.11 -0.04 0.88 0.88 3maaA1 TYR 383 H 0.28 0.27 0.08 -0.55 8.29 8.38 3maaA1 TYR 383 HA -0.02 0.19 0.71 -0.75 4.56 4.68 3maaA1 TYR 383 HB2 -0.41 -0.01 0.21 -0.04 3.06 2.81 3maaA1 TYR 383 HB3 -0.13 -0.00 0.15 -0.04 2.98 2.95 3maaA1 TYR 383 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 3maaA1 TYR 383 HE2 0.21 0.03 -0.11 -0.04 6.85 6.94 3maaA1 ILE 384 H 0.02 0.47 -0.22 -0.55 8.25 7.97 3maaA1 ILE 384 HA 0.17 0.39 0.88 -0.75 4.18 4.87 3maaA1 ILE 384 HB -0.00 -0.02 -0.07 -0.04 1.89 1.75 3maaA1 ILE 384 HG12 -0.00 -0.03 -0.29 -0.04 1.49 1.13 3maaA1 ILE 384 HG13 0.00 -0.07 -0.90 -0.04 1.21 0.21 3maaA1 ILE 384 HG23 0.31 -0.01 -0.14 -0.04 0.93 1.05 3maaA1 ILE 384 HD13 -0.23 -0.00 -0.15 -0.04 0.88 0.46 3maaA1 GLN 385 H 0.20 0.48 0.29 -0.55 8.47 8.90 3maaA1 GLN 385 HA 0.16 0.12 0.99 -0.75 4.36 4.89 3maaA1 GLN 385 HB2 0.28 0.12 0.01 -0.04 2.15 2.51 3maaA1 GLN 385 HB3 0.15 0.02 0.01 -0.04 2.02 2.16 3maaA1 GLN 385 HG2 0.17 0.04 0.06 -0.04 2.40 2.63 3maaA1 GLN 385 HG3 0.17 -0.01 0.03 -0.04 2.39 2.54 3maaA1 GLN 385 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.02 3maaA1 GLN 385 HE22 0.14 -0.01 -0.03 -0.04 7.69 7.75 3maaA1 LYS 386 H 0.19 0.11 0.17 -0.55 8.42 8.34 3maaA1 LYS 386 HA 0.02 0.14 0.63 -0.75 4.32 4.36 3maaA1 LYS 386 HB2 0.18 -0.02 0.17 -0.04 1.87 2.17 3maaA1 LYS 386 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 3maaA1 LYS 386 HG2 -0.08 0.01 0.01 -0.04 1.46 1.36 3maaA1 LYS 386 HG3 -0.25 0.05 0.15 -0.04 1.46 1.37 3maaA1 LYS 386 HD2 0.03 -0.01 0.02 -0.04 1.69 1.70 3maaA1 LYS 386 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 3maaA1 LYS 386 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.83 3maaA1 LYS 386 HE3 -0.05 -0.02 0.03 -0.04 2.99 2.90 3maaA1 HIS 387 H -0.01 0.36 0.28 -0.55 8.41 8.49 3maaA1 HIS 387 HA -0.05 0.16 0.70 -0.75 4.63 4.69 3maaA1 HIS 387 HB2 -0.06 -0.09 -0.11 -0.04 3.26 2.96 3maaA1 HIS 387 HB3 -0.07 0.04 -0.13 -0.04 3.20 3.00 3maaA1 HIS 387 HD2 0.04 0.05 -0.98 -0.04 6.97 6.03 3maaA1 HIS 387 HE1 0.03 0.32 0.10 -0.04 7.75 8.16 3maaA1 ASP 388 H -0.09 0.28 0.15 -0.55 8.40 8.19 3maaA1 ASP 388 HA -0.07 0.12 1.17 -0.75 4.63 5.09 3maaA1 ASP 388 HB2 -0.06 0.01 0.01 -0.04 2.71 2.63 3maaA1 ASP 388 HB3 -0.05 0.05 -0.11 -0.04 2.70 2.56 3maaA1 ASN 389 H -0.12 0.12 0.08 -0.55 8.53 8.07 3maaA1 ASN 389 HA -0.40 -0.03 0.31 -0.75 4.76 3.88 3maaA1 ASN 389 HB2 -0.28 0.19 0.36 -0.04 2.88 3.11 3maaA1 ASN 389 HB3 -0.39 -0.00 0.20 -0.04 2.79 2.55 3maaA1 ASN 389 HD21 0.16 -0.01 -0.03 -0.04 7.03 7.11 3maaA1 ASN 389 HD22 0.45 0.02 0.01 -0.04 7.74 8.18 3maaA1 VAL 390 H -0.26 0.45 0.13 -0.55 8.24 8.01 3maaA1 VAL 390 HA -0.38 0.37 0.97 -0.75 4.13 4.33 3maaA1 VAL 390 HB -0.09 0.03 -0.28 -0.04 2.12 1.73 3maaA1 VAL 390 HG13 -0.09 -0.00 -0.47 -0.04 0.97 0.37 3maaA1 VAL 390 HG23 -0.08 -0.00 -0.36 -0.04 0.95 0.46 3maaA1 SER 391 H 0.15 0.57 0.24 -0.55 8.46 8.87 3maaA1 SER 391 HA -0.02 0.09 1.00 -0.75 4.49 4.81 3maaA1 SER 391 HB2 0.02 0.09 0.10 -0.04 3.95 4.12 3maaA1 SER 391 HB3 -0.04 0.04 0.00 -0.04 3.93 3.89 3maaA1 ILE 392 H 0.01 0.81 0.39 -0.55 8.25 8.92 3maaA1 ILE 392 HA -0.02 0.18 0.99 -0.75 4.18 4.58 3maaA1 ILE 392 HB 0.10 -0.07 0.03 -0.04 1.89 1.92 3maaA1 ILE 392 HG12 0.02 -0.06 -0.20 -0.04 1.49 1.21 3maaA1 ILE 392 HG13 -0.03 0.09 -0.29 -0.04 1.21 0.94 3maaA1 ILE 392 HG23 0.19 -0.00 -0.14 -0.04 0.93 0.94 3maaA1 ILE 392 HD13 0.01 -0.01 -0.42 -0.04 0.88 0.42 3maaA1 LEU 393 H -0.06 0.67 0.37 -0.55 8.37 8.81 3maaA1 LEU 393 HA 0.07 0.27 1.16 -0.75 4.35 5.10 3maaA1 LEU 393 HB2 -0.04 -0.01 -0.10 -0.04 1.64 1.45 3maaA1 LEU 393 HB3 -0.12 -0.08 -0.00 -0.04 1.64 1.39 3maaA1 LEU 393 HG -0.00 0.07 0.06 -0.04 1.64 1.73 3maaA1 LEU 393 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 3maaA1 LEU 393 HD23 -0.12 -0.04 -0.41 -0.04 0.89 0.28 3maaA1 PHE 394 H 0.18 0.75 0.42 -0.55 8.34 9.14 3maaA1 PHE 394 HA -0.03 0.19 0.77 -0.75 4.62 4.80 3maaA1 PHE 394 HB2 -0.09 0.07 -0.01 -0.04 3.15 3.07 3maaA1 PHE 394 HB3 -0.09 0.02 0.05 -0.04 3.06 2.99 3maaA1 PHE 394 HD2 -0.15 -0.02 -0.28 -0.04 7.28 6.78 3maaA1 PHE 394 HE2 -0.39 -0.02 -0.09 -0.04 7.38 6.83 3maaA1 PHE 394 HZ -0.55 -0.02 -0.09 -0.04 7.32 6.62 3maaA1 ALA 395 H 0.08 0.61 0.32 -0.55 8.40 8.87 3maaA1 ALA 395 HA 0.08 0.30 0.74 -0.75 4.34 4.70 3maaA1 ALA 395 HB3 0.02 -0.01 -0.10 -0.04 1.41 1.27 3maaA1 ASP 396 H 0.09 0.27 0.20 -0.55 8.40 8.41 3maaA1 ASP 396 HA 0.14 0.28 1.05 -0.75 4.63 5.34 3maaA1 ASP 396 HB2 0.07 0.00 -0.14 -0.04 2.71 2.60 3maaA1 ASP 396 HB3 0.06 0.02 -0.10 -0.04 2.70 2.64 3maaA1 ILE 397 H 0.09 0.26 0.19 -0.55 8.25 8.25 3maaA1 ILE 397 HA 0.13 0.40 1.12 -0.75 4.18 5.07 3maaA1 ILE 397 HB 0.15 -0.14 0.22 -0.04 1.89 2.09 3maaA1 ILE 397 HG12 0.16 0.10 0.05 -0.04 1.49 1.77 3maaA1 ILE 397 HG13 0.09 -0.05 0.03 -0.04 1.21 1.24 3maaA1 ILE 397 HG23 0.19 0.04 -0.11 -0.04 0.93 1.01 3maaA1 ILE 397 HD13 0.19 0.01 -0.15 -0.04 0.88 0.89 3maaA1 GLU 398 H 0.09 0.35 -0.06 -0.55 8.60 8.44 3maaA1 GLU 398 HA 0.08 0.01 0.40 -0.75 4.29 4.02 3maaA1 GLU 398 HB2 0.06 0.09 -0.08 -0.04 2.09 2.12 3maaA1 GLU 398 HB3 0.06 -0.07 -0.00 -0.04 1.99 1.94 3maaA1 GLU 398 HG2 0.04 0.05 -0.00 -0.04 2.34 2.38 3maaA1 GLU 398 HG3 0.05 -0.07 0.06 -0.04 2.34 2.34 3maaA1 GLY 399 H 0.07 0.14 0.20 -0.55 8.43 8.29 3maaA1 GLY 399 HA2 0.06 -0.01 0.36 -0.51 4.01 3.91 3maaA1 GLY 399 HA3 0.04 0.14 0.34 -0.51 4.01 4.02 3maaA1 PHE 400 H 0.22 0.26 -0.11 -0.55 8.34 8.16 3maaA1 PHE 400 HA 0.01 0.15 0.48 -0.75 4.62 4.50 3maaA1 PHE 400 HB2 0.03 0.16 0.11 -0.04 3.15 3.41 3maaA1 PHE 400 HB3 0.03 -0.04 0.15 -0.04 3.06 3.16 3maaA1 PHE 400 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 3maaA1 PHE 400 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.29 3maaA1 PHE 400 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 3maaA1 THR 401 H 0.16 0.14 -0.05 -0.55 8.28 7.98 3maaA1 THR 401 HA -0.13 0.05 0.35 -0.75 4.39 3.91 3maaA1 THR 401 HB 0.03 0.07 0.02 -0.04 4.32 4.40 3maaA1 THR 401 HG23 0.17 0.02 0.03 -0.04 1.22 1.40 3maaA1 SER 402 H -0.06 0.17 -0.69 -0.55 8.46 7.34 3maaA1 SER 402 HA -0.05 0.09 0.50 -0.75 4.49 4.27 3maaA1 SER 402 HB2 -0.05 0.07 -0.03 -0.04 3.95 3.89 3maaA1 SER 402 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 3maaA1 LEU 403 H -0.20 0.29 -0.04 -0.55 8.37 7.87 3maaA1 LEU 403 HA -0.14 0.08 0.60 -0.75 4.35 4.14 3maaA1 LEU 403 HB2 -0.18 0.01 0.16 -0.04 1.64 1.58 3maaA1 LEU 403 HB3 -0.50 0.09 0.17 -0.04 1.64 1.36 3maaA1 LEU 403 HG -0.17 -0.04 -0.05 -0.04 1.64 1.34 3maaA1 LEU 403 HD13 -0.08 0.01 0.04 -0.04 0.93 0.86 3maaA1 LEU 403 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 3maaA1 ALA 404 H -0.53 0.41 -0.02 -0.55 8.40 7.71 3maaA1 ALA 404 HA -0.25 0.01 0.26 -0.75 4.34 3.61 3maaA1 ALA 404 HB3 -0.25 -0.00 0.04 -0.04 1.41 1.16 3maaA1 SER 405 H -0.11 0.43 -0.27 -0.55 8.46 7.97 3maaA1 SER 405 HA -0.04 0.02 0.47 -0.75 4.49 4.19 3maaA1 SER 405 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.90 3maaA1 SER 405 HB3 -0.03 -0.04 0.10 -0.04 3.93 3.91 3maaA1 GLN 406 H -0.09 0.30 -0.53 -0.55 8.47 7.59 3maaA1 GLN 406 HA -0.04 0.02 0.41 -0.75 4.36 3.99 3maaA1 GLN 406 HB2 -0.09 0.17 0.29 -0.04 2.15 2.48 3maaA1 GLN 406 HB3 -0.06 -0.09 -0.02 -0.04 2.02 1.82 3maaA1 GLN 406 HG2 -0.05 0.16 0.08 -0.04 2.40 2.55 3maaA1 GLN 406 HG3 -0.05 -0.09 0.02 -0.04 2.39 2.24 3maaA1 GLN 406 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3maaA1 GLN 406 HE22 -0.03 -0.00 -0.05 -0.04 7.69 7.57 3maaA1 CYS 407 H -0.07 0.35 -0.07 -0.55 8.50 8.16 3maaA1 CYS 407 HA -0.03 0.12 0.70 -0.75 4.58 4.61 3maaA1 CYS 407 HB2 -0.05 -0.07 -0.17 -0.04 2.97 2.64 3maaA1 CYS 407 HB3 -0.04 -0.05 -0.11 -0.04 2.97 2.73 3maaA1 THR 408 H -0.02 0.12 0.14 -0.55 8.28 7.97 3maaA1 THR 408 HA -0.01 0.16 0.50 -0.75 4.39 4.29 3maaA1 THR 408 HB -0.01 -0.15 0.02 -0.04 4.32 4.15 3maaA1 THR 408 HG23 -0.01 0.04 0.08 -0.04 1.22 1.30 3maaA1 ALA 409 H 0.00 0.21 0.19 -0.55 8.40 8.25 3maaA1 ALA 409 HA 0.01 0.10 0.30 -0.75 4.34 4.00 3maaA1 ALA 409 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 3maaA1 GLN 410 H 0.00 -0.04 -0.79 -0.55 8.47 7.09 3maaA1 GLN 410 HA 0.01 0.11 0.51 -0.75 4.36 4.23 3maaA1 GLN 410 HB2 0.00 -0.02 0.05 -0.04 2.15 2.15 3maaA1 GLN 410 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.04 3maaA1 GLN 410 HG2 -0.00 0.03 -0.02 -0.04 2.40 2.37 3maaA1 GLN 410 HG3 0.00 0.00 -0.04 -0.04 2.39 2.31 3maaA1 GLN 410 HE21 0.00 0.02 -0.02 -0.04 6.97 6.94 3maaA1 GLN 410 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 3maaA1 GLU 411 H -0.01 0.13 0.11 -0.55 8.60 8.28 3maaA1 GLU 411 HA -0.01 0.05 0.35 -0.75 4.29 3.92 3maaA1 GLU 411 HB2 -0.02 0.06 0.11 -0.04 2.09 2.20 3maaA1 GLU 411 HB3 -0.01 0.01 0.13 -0.04 1.99 2.07 3maaA1 GLU 411 HG2 -0.01 -0.07 0.14 -0.04 2.34 2.35 3maaA1 GLU 411 HG3 -0.02 0.11 -0.05 -0.04 2.34 2.34 3maaA1 LEU 412 H -0.01 0.33 -0.72 -0.55 8.37 7.41 3maaA1 LEU 412 HA -0.04 0.09 0.55 -0.75 4.35 4.20 3maaA1 LEU 412 HB2 -0.03 0.11 -0.26 -0.04 1.64 1.42 3maaA1 LEU 412 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 3maaA1 LEU 412 HG -0.00 0.04 -0.09 -0.04 1.64 1.55 3maaA1 LEU 412 HD13 0.12 -0.03 -0.24 -0.04 0.93 0.73 3maaA1 LEU 412 HD23 -0.17 0.01 -0.19 -0.04 0.89 0.50 3maaA1 VAL 413 H 0.02 0.39 -0.02 -0.55 8.24 8.07 3maaA1 VAL 413 HA 0.04 -0.05 0.37 -0.75 4.13 3.74 3maaA1 VAL 413 HB 0.02 0.27 0.32 -0.04 2.12 2.69 3maaA1 VAL 413 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.80 3maaA1 VAL 413 HG23 0.04 -0.01 0.13 -0.04 0.95 1.07 3maaA1 MET 414 H -0.01 0.26 -0.61 -0.55 8.47 7.56 3maaA1 MET 414 HA -0.02 0.03 0.38 -0.75 4.52 4.16 3maaA1 MET 414 HB2 -0.02 0.06 0.01 -0.04 2.15 2.16 3maaA1 MET 414 HB3 -0.03 0.04 -0.08 -0.04 2.03 1.92 3maaA1 MET 414 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 3maaA1 MET 414 HG3 -0.01 0.00 -0.04 -0.04 2.56 2.47 3maaA1 MET 414 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.02 3maaA1 THR 415 H -0.04 0.41 0.02 -0.55 8.28 8.12 3maaA1 THR 415 HA -0.08 0.02 0.46 -0.75 4.39 4.04 3maaA1 THR 415 HB -0.07 -0.03 -0.01 -0.04 4.32 4.16 3maaA1 THR 415 HG23 -0.07 -0.01 0.06 -0.04 1.22 1.17 3maaA1 LEU 416 H -0.06 0.41 -0.31 -0.55 8.37 7.86 3maaA1 LEU 416 HA -0.34 0.02 0.49 -0.75 4.35 3.77 3maaA1 LEU 416 HB2 -0.00 -0.03 -0.06 -0.04 1.64 1.52 3maaA1 LEU 416 HB3 -0.00 0.10 0.02 -0.04 1.64 1.72 3maaA1 LEU 416 HG -0.38 -0.05 -0.12 -0.04 1.64 1.05 3maaA1 LEU 416 HD13 0.13 0.01 -0.11 -0.04 0.93 0.91 3maaA1 LEU 416 HD23 0.18 0.01 -0.15 -0.04 0.89 0.89 3maaA1 ASN 417 H -0.02 0.86 0.12 -0.55 8.53 8.94 3maaA1 ASN 417 HA 0.07 -0.05 0.42 -0.75 4.76 4.45 3maaA1 ASN 417 HB2 0.03 -0.01 0.14 -0.04 2.88 3.00 3maaA1 ASN 417 HB3 -0.00 0.06 0.13 -0.04 2.79 2.94 3maaA1 ASN 417 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 3maaA1 ASN 417 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 3maaA1 GLU 418 H -0.08 0.55 -0.53 -0.55 8.60 7.99 3maaA1 GLU 418 HA -0.06 -0.01 0.41 -0.75 4.29 3.88 3maaA1 GLU 418 HB2 -0.08 0.23 0.22 -0.04 2.09 2.42 3maaA1 GLU 418 HB3 -0.14 -0.00 0.29 -0.04 1.99 2.09 3maaA1 GLU 418 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.22 3maaA1 GLU 418 HG3 -0.08 -0.05 -0.09 -0.04 2.34 2.07 3maaA1 LEU 419 H -0.24 0.56 0.12 -0.55 8.37 8.27 3maaA1 LEU 419 HA -0.34 -0.00 0.34 -0.75 4.35 3.59 3maaA1 LEU 419 HB2 -0.35 0.07 0.16 -0.04 1.64 1.48 3maaA1 LEU 419 HB3 -0.60 0.05 0.17 -0.04 1.64 1.22 3maaA1 LEU 419 HG -1.72 -0.06 -0.19 -0.04 1.64 -0.38 3maaA1 LEU 419 HD13 -0.45 -0.01 -0.07 -0.04 0.93 0.36 3maaA1 LEU 419 HD23 -0.25 0.00 -0.05 -0.04 0.89 0.55 3maaA1 PHE 420 H -0.34 0.69 -0.19 -0.55 8.34 7.94 3maaA1 PHE 420 HA -0.37 -0.06 0.30 -0.75 4.62 3.73 3maaA1 PHE 420 HB2 -0.15 0.16 0.03 -0.04 3.15 3.15 3maaA1 PHE 420 HB3 -0.21 -0.04 -0.09 -0.04 3.06 2.69 3maaA1 PHE 420 HD2 -0.12 -0.04 -0.12 -0.04 7.28 6.96 3maaA1 PHE 420 HE2 0.09 0.04 -0.10 -0.04 7.38 7.36 3maaA1 PHE 420 HZ 0.03 -0.02 -0.26 -0.04 7.32 7.03 3maaA1 ALA 421 H -0.00 0.60 -0.15 -0.55 8.40 8.30 3maaA1 ALA 421 HA 0.02 -0.02 0.49 -0.75 4.34 4.08 3maaA1 ALA 421 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 3maaA1 ARG 422 H -0.08 0.46 -0.30 -0.55 8.46 7.99 3maaA1 ARG 422 HA 0.01 0.04 0.57 -0.75 4.34 4.21 3maaA1 ARG 422 HB2 -0.12 0.10 0.11 -0.04 1.90 1.95 3maaA1 ARG 422 HB3 -0.09 -0.03 0.03 -0.04 1.80 1.67 3maaA1 ARG 422 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 3maaA1 ARG 422 HG3 -0.04 -0.01 -0.01 -0.04 1.67 1.57 3maaA1 ARG 422 HD2 0.04 -0.08 0.12 -0.04 3.22 3.26 3maaA1 ARG 422 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3maaA1 PHE 423 H -0.08 0.79 0.14 -0.55 8.34 8.64 3maaA1 PHE 423 HA 0.10 -0.02 0.49 -0.75 4.62 4.43 3maaA1 PHE 423 HB2 -0.15 0.15 0.18 -0.04 3.15 3.29 3maaA1 PHE 423 HB3 0.24 -0.06 -0.08 -0.04 3.06 3.12 3maaA1 PHE 423 HD2 0.10 -0.02 -0.07 -0.04 7.28 7.24 3maaA1 PHE 423 HE2 0.12 0.01 -0.04 -0.04 7.38 7.43 3maaA1 PHE 423 HZ 0.06 0.02 -0.07 -0.04 7.32 7.29 3maaA1 ASP 424 H 0.12 1.03 -0.01 -0.55 8.40 9.00 3maaA1 ASP 424 HA 0.22 -0.06 0.30 -0.75 4.63 4.33 3maaA1 ASP 424 HB2 0.05 0.08 0.20 -0.04 2.71 3.00 3maaA1 ASP 424 HB3 0.05 0.01 -0.03 -0.04 2.70 2.70 3maaA1 LYS 425 H 0.10 0.21 -1.03 -0.55 8.42 7.15 3maaA1 LYS 425 HA 0.04 0.03 0.51 -0.75 4.32 4.14 3maaA1 LYS 425 HB2 0.03 0.16 0.15 -0.04 1.87 2.17 3maaA1 LYS 425 HB3 0.05 0.16 0.24 -0.04 1.79 2.21 3maaA1 LYS 425 HG2 0.03 -0.03 -0.13 -0.04 1.46 1.28 3maaA1 LYS 425 HG3 0.02 -0.06 0.03 -0.04 1.46 1.40 3maaA1 LYS 425 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3maaA1 LYS 425 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 3maaA1 LYS 425 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 3maaA1 LYS 425 HE3 0.01 0.08 -0.01 -0.04 2.99 3.04 3maaA1 LEU 426 H 0.12 0.63 0.19 -0.55 8.37 8.76 3maaA1 LEU 426 HA 0.05 -0.00 0.46 -0.75 4.35 4.10 3maaA1 LEU 426 HB2 0.13 0.03 0.10 -0.04 1.64 1.87 3maaA1 LEU 426 HB3 0.08 -0.03 0.04 -0.04 1.64 1.69 3maaA1 LEU 426 HG 0.11 0.13 0.11 -0.04 1.64 1.95 3maaA1 LEU 426 HD13 0.28 -0.03 -0.12 -0.04 0.93 1.01 3maaA1 LEU 426 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 3maaA1 ALA 427 H 0.11 0.63 -0.18 -0.55 8.40 8.41 3maaA1 ALA 427 HA 0.02 -0.07 0.29 -0.75 4.34 3.83 3maaA1 ALA 427 HB3 0.05 0.18 -0.02 -0.04 1.41 1.58 3maaA1 ALA 428 H 0.01 0.33 -0.35 -0.55 8.40 7.85 3maaA1 ALA 428 HA -0.06 -0.02 0.29 -0.75 4.34 3.80 3maaA1 ALA 428 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 3maaA1 GLU 429 H -0.03 0.36 -0.03 -0.55 8.60 8.36 3maaA1 GLU 429 HA -0.09 -0.01 0.52 -0.75 4.29 3.95 3maaA1 GLU 429 HB2 0.01 0.12 0.24 -0.04 2.09 2.41 3maaA1 GLU 429 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.93 3maaA1 GLU 429 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3maaA1 GLU 429 HG3 0.00 0.16 0.07 -0.04 2.34 2.53 3maaA1 ASN 430 H -0.01 0.93 -0.04 -0.55 8.53 8.86 3maaA1 ASN 430 HA 0.10 0.01 0.30 -0.75 4.76 4.42 3maaA1 ASN 430 HB2 0.03 0.00 -0.14 -0.04 2.88 2.73 3maaA1 ASN 430 HB3 0.06 -0.01 -0.04 -0.04 2.79 2.76 3maaA1 ASN 430 HD21 0.05 -0.04 -0.07 -0.04 7.03 6.92 3maaA1 ASN 430 HD22 0.04 -0.06 -0.37 -0.04 7.74 7.31 3maaA1 HIS 431 H -0.15 0.29 -0.55 -0.55 8.41 7.45 3maaA1 HIS 431 HA 0.01 0.04 0.24 -0.75 4.63 4.16 3maaA1 HIS 431 HB2 0.02 0.17 0.08 -0.04 3.26 3.49 3maaA1 HIS 431 HB3 0.02 -0.12 0.18 -0.04 3.20 3.24 3maaA1 HIS 431 HD2 0.03 -0.02 -0.19 -0.04 6.97 6.74 3maaA1 HIS 431 HE1 0.02 -0.07 0.01 -0.04 7.75 7.67 3maaA1 CYS 432 H 0.01 0.69 -0.10 -0.55 8.50 8.55 3maaA1 CYS 432 HA 0.01 0.35 1.10 -0.75 4.58 5.28 3maaA1 CYS 432 HB2 -0.04 -0.12 -0.11 -0.04 2.97 2.66 3maaA1 CYS 432 HB3 -0.06 -0.08 -0.14 -0.04 2.97 2.66 3maaA1 LEU 433 H -0.01 0.27 0.14 -0.55 8.37 8.22 3maaA1 LEU 433 HA -0.02 0.06 0.62 -0.75 4.35 4.25 3maaA1 LEU 433 HB2 0.01 0.12 0.02 -0.04 1.64 1.75 3maaA1 LEU 433 HB3 0.01 -0.09 0.02 -0.04 1.64 1.53 3maaA1 LEU 433 HG 0.11 -0.10 -0.13 -0.04 1.64 1.48 3maaA1 LEU 433 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 3maaA1 LEU 433 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.75 3maaA1 ARG 434 H -0.04 0.16 0.13 -0.55 8.46 8.16 3maaA1 ARG 434 HA -0.26 -0.04 0.63 -0.75 4.34 3.92 3maaA1 ARG 434 HB2 0.02 0.00 0.02 -0.04 1.90 1.90 3maaA1 ARG 434 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 3maaA1 ARG 434 HG2 -0.19 0.08 -0.51 -0.04 1.67 1.01 3maaA1 ARG 434 HG3 -0.03 -0.06 -0.11 -0.04 1.67 1.43 3maaA1 ARG 434 HD2 0.20 -0.05 -0.18 -0.04 3.22 3.15 3maaA1 ARG 434 HD3 0.08 0.01 -0.09 -0.04 3.22 3.18 3maaA1 ILE 435 H -0.57 0.61 0.43 -0.55 8.25 8.18 3maaA1 ILE 435 HA -0.30 0.17 0.81 -0.75 4.18 4.11 3maaA1 ILE 435 HB -1.80 -0.08 0.15 -0.04 1.89 0.11 3maaA1 ILE 435 HG12 -0.71 0.13 -0.17 -0.04 1.49 0.70 3maaA1 ILE 435 HG13 -0.65 -0.06 -0.20 -0.04 1.21 0.26 3maaA1 ILE 435 HG23 -0.50 0.01 -0.10 -0.04 0.93 0.29 3maaA1 ILE 435 HD13 -0.32 -0.01 -0.40 -0.04 0.88 0.11 3maaA1 LYS 436 H -0.93 0.24 0.28 -0.55 8.42 7.45 3maaA1 LYS 436 HA -0.11 0.17 0.80 -0.75 4.32 4.42 3maaA1 LYS 436 HB2 0.07 -0.08 -0.08 -0.04 1.87 1.74 3maaA1 LYS 436 HB3 0.03 0.04 -0.00 -0.04 1.79 1.83 3maaA1 LYS 436 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.40 3maaA1 LYS 436 HG3 -0.15 0.21 -0.58 -0.04 1.46 0.90 3maaA1 LYS 436 HD2 -0.02 0.12 -0.06 -0.04 1.69 1.69 3maaA1 LYS 436 HD3 0.14 -0.11 -0.08 -0.04 1.68 1.59 3maaA1 LYS 436 HE2 0.09 -0.05 -0.04 -0.04 2.99 2.95 3maaA1 LYS 436 HE3 0.06 0.03 -0.03 -0.04 2.99 3.01 3maaA1 ILE 437 H -0.03 0.23 0.19 -0.55 8.25 8.09 3maaA1 ILE 437 HA -0.03 0.28 1.01 -0.75 4.18 4.67 3maaA1 ILE 437 HB -0.10 -0.03 0.14 -0.04 1.89 1.87 3maaA1 ILE 437 HG12 -0.92 0.00 -0.05 -0.04 1.49 0.47 3maaA1 ILE 437 HG13 -0.27 0.04 -0.13 -0.04 1.21 0.81 3maaA1 ILE 437 HG23 -0.20 -0.05 -0.13 -0.04 0.93 0.51 3maaA1 ILE 437 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 3maaA1 LEU 438 H 0.04 0.89 0.12 -0.55 8.37 8.87 3maaA1 LEU 438 HA 0.04 0.17 0.89 -0.75 4.35 4.70 3maaA1 LEU 438 HB2 0.04 -0.01 0.14 -0.04 1.64 1.76 3maaA1 LEU 438 HB3 0.03 -0.02 0.08 -0.04 1.64 1.70 3maaA1 LEU 438 HG 0.16 -0.03 -0.45 -0.04 1.64 1.28 3maaA1 LEU 438 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 3maaA1 LEU 438 HD23 0.08 0.07 -0.07 -0.04 0.89 0.92 3maaA1 GLY 439 H 0.03 0.23 -0.09 -0.55 8.43 8.05 3maaA1 GLY 439 HA2 0.02 0.06 0.31 -0.51 4.01 3.90 3maaA1 GLY 439 HA3 -0.03 0.05 0.61 -0.51 4.01 4.14 3maaA1 ASP 440 H -0.16 0.18 0.19 -0.55 8.40 8.05 3maaA1 ASP 440 HA -0.04 0.18 0.59 -0.75 4.63 4.61 3maaA1 ASP 440 HB2 -0.60 0.01 0.18 -0.04 2.71 2.26 3maaA1 ASP 440 HB3 -1.14 -0.03 0.09 -0.04 2.70 1.59 3maaA1 CYS 441 H 0.05 0.19 -0.84 -0.55 8.50 7.36 3maaA1 CYS 441 HA 0.15 0.27 1.23 -0.75 4.58 5.48 3maaA1 CYS 441 HB2 0.05 -0.04 -0.05 -0.04 2.97 2.89 3maaA1 CYS 441 HB3 0.05 0.05 0.08 -0.04 2.97 3.11 3maaA1 TYR 442 H 0.23 0.57 0.34 -0.55 8.29 8.87 3maaA1 TYR 442 HA -0.14 0.23 0.92 -0.75 4.56 4.81 3maaA1 TYR 442 HB2 0.10 -0.02 -0.07 -0.04 3.06 3.03 3maaA1 TYR 442 HB3 0.03 -0.01 0.01 -0.04 2.98 2.97 3maaA1 TYR 442 HD2 -0.26 0.06 -0.01 -0.04 7.15 6.90 3maaA1 TYR 442 HE2 -0.10 0.01 -0.19 -0.04 6.85 6.53 3maaA1 TYR 443 H -0.52 0.39 0.30 -0.55 8.29 7.90 3maaA1 TYR 443 HA -0.64 0.02 0.29 -0.75 4.56 3.48 3maaA1 TYR 443 HB2 -1.21 0.38 0.40 -0.04 3.06 2.59 3maaA1 TYR 443 HB3 -1.05 0.06 0.18 -0.04 2.98 2.13 3maaA1 TYR 443 HD2 -0.55 0.06 -0.12 -0.04 7.15 6.50 3maaA1 TYR 443 HE2 -0.21 -0.01 -0.09 -0.04 6.85 6.50 3maaA1 CYS 444 H -0.38 0.40 0.24 -0.55 8.50 8.21 3maaA1 CYS 444 HA -0.42 0.09 0.82 -0.75 4.58 4.33 3maaA1 CYS 444 HB2 -0.21 0.11 -0.15 -0.04 2.97 2.68 3maaA1 CYS 444 HB3 -0.45 -0.04 -0.21 -0.04 2.97 2.23 3maaA1 VAL 445 H -0.14 0.48 0.17 -0.55 8.24 8.19 3maaA1 VAL 445 HA -0.08 0.13 0.91 -0.75 4.13 4.33 3maaA1 VAL 445 HB -0.16 -0.03 -0.35 -0.04 2.12 1.54 3maaA1 VAL 445 HG13 -0.10 0.03 -0.17 -0.04 0.97 0.68 3maaA1 VAL 445 HG23 -0.08 -0.02 -0.15 -0.04 0.95 0.66 3maaA1 SER 446 H -0.02 0.66 0.29 -0.55 8.46 8.85 3maaA1 SER 446 HA 0.01 0.25 1.14 -0.75 4.49 5.14 3maaA1 SER 446 HB2 0.03 0.07 -0.07 -0.04 3.95 3.93 3maaA1 SER 446 HB3 0.03 -0.01 0.22 -0.04 3.93 4.13 3maaA1 GLY 447 H 0.02 0.28 0.21 -0.55 8.43 8.39 3maaA1 GLY 447 HA2 -0.01 0.01 0.29 -0.51 4.01 3.78 3maaA1 GLY 447 HA3 -0.08 0.14 0.65 -0.51 4.01 4.21 3maaA1 LEU 448 H 0.01 0.04 0.05 -0.55 8.37 7.92 3maaA1 LEU 448 HA 0.06 0.20 0.54 -0.75 4.35 4.39 3maaA1 LEU 448 HB2 0.00 -0.02 -0.07 -0.04 1.64 1.51 3maaA1 LEU 448 HB3 0.10 0.06 -0.03 -0.04 1.64 1.73 3maaA1 LEU 448 HG -0.08 -0.09 -0.44 -0.04 1.64 0.99 3maaA1 LEU 448 HD13 -0.20 -0.00 -0.17 -0.04 0.93 0.52 3maaA1 LEU 448 HD23 -0.26 0.07 -0.10 -0.04 0.89 0.56 3maaA1 PRO 449 HA 0.05 0.04 0.32 -0.51 4.44 4.34 3maaA1 PRO 449 HB2 0.02 0.03 -0.01 -0.04 2.28 2.27 3maaA1 PRO 449 HB3 -0.07 0.02 0.08 -0.04 2.02 2.00 3maaA1 PRO 449 HG2 0.01 0.04 -0.03 -0.04 2.03 2.02 3maaA1 PRO 449 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 3maaA1 PRO 449 HD2 0.02 0.17 0.36 -0.04 3.68 4.18 3maaA1 PRO 449 HD3 -0.02 0.09 0.16 -0.04 3.65 3.84 3maaA1 GLU 450 H 0.05 0.29 -0.40 -0.55 8.60 7.99 3maaA1 GLU 450 HA 0.06 0.11 0.73 -0.75 4.29 4.44 3maaA1 GLU 450 HB2 0.03 -0.04 -0.05 -0.04 2.09 1.99 3maaA1 GLU 450 HB3 0.03 0.10 -0.08 -0.04 1.99 1.99 3maaA1 GLU 450 HG2 0.04 0.03 -0.11 -0.04 2.34 2.25 3maaA1 GLU 450 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 3maaA1 ALA 451 H 0.01 0.05 0.14 -0.55 8.40 8.05 3maaA1 ALA 451 HA -0.01 0.13 0.20 -0.75 4.34 3.90 3maaA1 ALA 451 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.45 3maaA1 ARG 452 H -0.03 0.32 0.25 -0.55 8.46 8.44 3maaA1 ARG 452 HA 0.01 0.08 0.50 -0.75 4.34 4.17 3maaA1 ARG 452 HB2 0.00 0.25 -0.06 -0.04 1.90 2.05 3maaA1 ARG 452 HB3 0.04 -0.03 -0.03 -0.04 1.80 1.73 3maaA1 ARG 452 HG2 0.01 -0.44 0.06 -0.04 1.67 1.26 3maaA1 ARG 452 HG3 -0.05 0.10 0.11 -0.04 1.67 1.80 3maaA1 ARG 452 HD2 -0.06 0.15 -0.06 -0.04 3.22 3.21 3maaA1 ARG 452 HD3 -0.01 -0.13 -0.26 -0.04 3.22 2.78 3maaA1 ALA 453 H 0.03 0.18 0.18 -0.55 8.40 8.24 3maaA1 ALA 453 HA 0.11 0.17 0.64 -0.75 4.34 4.51 3maaA1 ALA 453 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 3maaA1 ASP 454 H 0.04 0.09 0.04 -0.55 8.40 8.02 3maaA1 ASP 454 HA 0.17 0.15 0.38 -0.75 4.63 4.57 3maaA1 ASP 454 HB2 -0.01 0.03 0.07 -0.04 2.71 2.76 3maaA1 ASP 454 HB3 0.09 0.00 0.09 -0.04 2.70 2.84 3maaA1 HIS 455 H 0.12 0.24 -1.29 -0.55 8.41 6.93 3maaA1 HIS 455 HA -0.04 0.01 -0.03 -0.75 4.63 3.82 3maaA1 HIS 455 HB2 -0.09 0.18 0.03 -0.04 3.26 3.34 3maaA1 HIS 455 HB3 -0.07 0.30 0.09 -0.04 3.20 3.47 3maaA1 HIS 455 HD2 -0.12 0.09 0.16 -0.04 6.97 7.06 3maaA1 HIS 455 HE1 -0.68 -0.13 -0.45 -0.04 7.75 6.44 3maaA1 ALA 456 H -0.83 0.24 -0.11 -0.55 8.40 7.16 3maaA1 ALA 456 HA -0.32 -0.02 0.46 -0.75 4.34 3.71 3maaA1 ALA 456 HB3 -0.42 0.05 -0.02 -0.04 1.41 0.98 3maaA1 HIS 457 H -0.29 0.27 -0.05 -0.55 8.41 7.80 3maaA1 HIS 457 HA 0.04 -0.03 0.22 -0.75 4.63 4.11 3maaA1 HIS 457 HB2 0.02 0.16 0.16 -0.04 3.26 3.57 3maaA1 HIS 457 HB3 0.10 -0.03 0.03 -0.04 3.20 3.26 3maaA1 HIS 457 HD2 0.51 -0.10 0.03 -0.04 6.97 7.36 3maaA1 HIS 457 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.70 3maaA1 CYS 458 H 0.05 0.37 -0.49 -0.55 8.50 7.88 3maaA1 CYS 458 HA 0.10 0.05 0.43 -0.75 4.58 4.40 3maaA1 CYS 458 HB2 0.04 0.06 0.03 -0.04 2.97 3.06 3maaA1 CYS 458 HB3 0.09 0.28 -0.04 -0.04 2.97 3.26 3maaA1 CYS 459 H -0.01 0.41 -0.03 -0.55 8.50 8.31 3maaA1 CYS 459 HA -0.02 0.01 0.26 -0.75 4.58 4.07 3maaA1 CYS 459 HB2 -0.05 0.13 0.06 -0.04 2.97 3.06 3maaA1 CYS 459 HB3 -0.03 -0.06 -0.16 -0.04 2.97 2.68 3maaA1 VAL 460 H -0.04 0.47 -0.46 -0.55 8.24 7.67 3maaA1 VAL 460 HA -0.09 -0.01 0.45 -0.75 4.13 3.73 3maaA1 VAL 460 HB -0.04 0.21 0.13 -0.04 2.12 2.38 3maaA1 VAL 460 HG13 -0.61 -0.03 -0.11 -0.04 0.97 0.18 3maaA1 VAL 460 HG23 -0.19 0.09 -0.19 -0.04 0.95 0.62 3maaA1 GLU 461 H 0.07 0.93 0.13 -0.55 8.60 9.18 3maaA1 GLU 461 HA 0.08 -0.08 0.17 -0.75 4.29 3.70 3maaA1 GLU 461 HB2 0.10 0.15 0.18 -0.04 2.09 2.48 3maaA1 GLU 461 HB3 0.08 -0.04 0.03 -0.04 1.99 2.02 3maaA1 GLU 461 HG2 0.18 0.04 0.05 -0.04 2.34 2.56 3maaA1 GLU 461 HG3 0.09 -0.01 0.00 -0.04 2.34 2.39 3maaA1 MET 462 H 0.02 0.50 -0.74 -0.55 8.47 7.70 3maaA1 MET 462 HA 0.02 0.01 0.44 -0.75 4.52 4.23 3maaA1 MET 462 HB2 -0.00 0.04 -0.11 -0.04 2.15 2.03 3maaA1 MET 462 HB3 -0.02 0.16 0.02 -0.04 2.03 2.14 3maaA1 MET 462 HG2 -0.08 -0.06 -0.19 -0.04 2.63 2.26 3maaA1 MET 462 HG3 -0.07 -0.02 -0.44 -0.04 2.56 1.98 3maaA1 MET 462 HE3 0.01 0.02 -0.17 -0.04 2.10 1.92 3maaA1 GLY 463 H -0.02 0.54 0.01 -0.55 8.43 8.42 3maaA1 GLY 463 HA2 -0.04 -0.07 0.34 -0.51 4.01 3.73 3maaA1 GLY 463 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 3maaA1 MET 464 H 0.01 0.52 -0.17 -0.55 8.47 8.29 3maaA1 MET 464 HA 0.04 -0.02 0.30 -0.75 4.52 4.09 3maaA1 MET 464 HB2 0.05 0.13 -0.05 -0.04 2.15 2.24 3maaA1 MET 464 HB3 0.06 0.02 -0.06 -0.04 2.03 2.00 3maaA1 MET 464 HG2 0.06 -0.01 -0.14 -0.04 2.63 2.50 3maaA1 MET 464 HG3 0.12 0.00 -0.08 -0.04 2.56 2.56 3maaA1 MET 464 HE3 0.06 0.01 -0.05 -0.04 2.10 2.07 3maaA1 ASP 465 H 0.04 0.49 -0.27 -0.55 8.40 8.11 3maaA1 ASP 465 HA 0.06 -0.00 0.39 -0.75 4.63 4.33 3maaA1 ASP 465 HB2 0.06 0.17 0.16 -0.04 2.71 3.07 3maaA1 ASP 465 HB3 0.09 -0.09 0.05 -0.04 2.70 2.71 3maaA1 MET 466 H 0.03 0.62 -0.21 -0.55 8.47 8.36 3maaA1 MET 466 HA 0.26 0.01 0.37 -0.75 4.52 4.41 3maaA1 MET 466 HB2 -0.07 0.15 0.15 -0.04 2.15 2.33 3maaA1 MET 466 HB3 -0.20 -0.10 -0.06 -0.04 2.03 1.63 3maaA1 MET 466 HG2 -0.80 -0.07 -0.05 -0.04 2.63 1.66 3maaA1 MET 466 HG3 -0.13 0.24 -0.06 -0.04 2.56 2.57 3maaA1 MET 466 HE3 -0.72 -0.02 -0.14 -0.04 2.10 1.19 3maaA1 ILE 467 H 0.06 0.46 0.00 -0.55 8.25 8.22 3maaA1 ILE 467 HA 0.10 0.00 0.58 -0.75 4.18 4.11 3maaA1 ILE 467 HB 0.05 0.11 -0.05 -0.04 1.89 1.97 3maaA1 ILE 467 HG12 0.05 -0.06 -0.13 -0.04 1.49 1.31 3maaA1 ILE 467 HG13 0.05 -0.11 -0.02 -0.04 1.21 1.09 3maaA1 ILE 467 HG23 0.06 0.01 0.06 -0.04 0.93 1.02 3maaA1 ILE 467 HD13 0.04 0.06 -0.12 -0.04 0.88 0.82 3maaA1 GLU 468 H 0.07 0.34 -0.18 -0.55 8.60 8.28 3maaA1 GLU 468 HA 0.05 0.04 0.50 -0.75 4.29 4.13 3maaA1 GLU 468 HB2 0.06 0.16 0.17 -0.04 2.09 2.44 3maaA1 GLU 468 HB3 0.07 0.10 0.11 -0.04 1.99 2.22 3maaA1 GLU 468 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 3maaA1 GLU 468 HG3 0.04 -0.00 0.01 -0.04 2.34 2.35 3maaA1 ALA 469 H 0.13 0.65 -0.08 -0.55 8.40 8.55 3maaA1 ALA 469 HA 0.06 -0.01 0.29 -0.75 4.34 3.93 3maaA1 ALA 469 HB3 0.22 0.02 0.12 -0.04 1.41 1.74 3maaA1 ILE 470 H 0.18 0.75 -0.00 -0.55 8.25 8.63 3maaA1 ILE 470 HA 0.02 -0.04 0.38 -0.75 4.18 3.80 3maaA1 ILE 470 HB 0.21 -0.02 0.07 -0.04 1.89 2.11 3maaA1 ILE 470 HG12 0.09 -0.14 -0.11 -0.04 1.49 1.30 3maaA1 ILE 470 HG13 0.05 0.05 -0.09 -0.04 1.21 1.19 3maaA1 ILE 470 HG23 0.12 0.03 0.12 -0.04 0.93 1.16 3maaA1 ILE 470 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.77 3maaA1 SER 471 H 0.06 0.53 -0.48 -0.55 8.46 8.01 3maaA1 SER 471 HA 0.03 0.01 0.45 -0.75 4.49 4.22 3maaA1 SER 471 HB2 0.03 0.17 0.17 -0.04 3.95 4.28 3maaA1 SER 471 HB3 0.03 -0.10 0.11 -0.04 3.93 3.92 3maaA1 LEU 472 H 0.02 0.47 -0.13 -0.55 8.37 8.18 3maaA1 LEU 472 HA 0.00 0.03 0.52 -0.75 4.35 4.15 3maaA1 LEU 472 HB2 -0.02 0.09 0.14 -0.04 1.64 1.82 3maaA1 LEU 472 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 3maaA1 LEU 472 HG 0.01 0.11 0.11 -0.04 1.64 1.83 3maaA1 LEU 472 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 3maaA1 LEU 472 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 3maaA1 VAL 473 H -0.02 0.29 -0.18 -0.55 8.24 7.79 3maaA1 VAL 473 HA -0.03 0.01 0.42 -0.75 4.13 3.77 3maaA1 VAL 473 HB -0.04 0.18 0.16 -0.04 2.12 2.38 3maaA1 VAL 473 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.83 3maaA1 VAL 473 HG23 -0.09 -0.01 0.03 -0.04 0.95 0.84 3maaA1 ARG 474 H 0.00 0.29 -0.38 -0.55 8.46 7.82 3maaA1 ARG 474 HA -0.00 0.13 0.77 -0.75 4.34 4.48 3maaA1 ARG 474 HB2 0.01 0.05 0.18 -0.04 1.90 2.10 3maaA1 ARG 474 HB3 0.01 0.04 0.10 -0.04 1.80 1.90 3maaA1 ARG 474 HG2 0.01 -0.04 -0.06 -0.04 1.67 1.53 3maaA1 ARG 474 HG3 0.01 0.10 0.20 -0.04 1.67 1.94 3maaA1 ARG 474 HD2 0.02 -0.10 -0.05 -0.04 3.22 3.04 3maaA1 ARG 474 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 3maaA1 GLU 475 H -0.00 0.41 0.00 -0.55 8.60 8.46 3maaA1 GLU 475 HA -0.00 0.04 0.49 -0.75 4.29 4.06 3maaA1 GLU 475 HB2 -0.00 0.09 0.26 -0.04 2.09 2.40 3maaA1 GLU 475 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.90 3maaA1 GLU 475 HG2 0.00 -0.04 0.04 -0.04 2.34 2.29 3maaA1 GLU 475 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 3maaA1 MET 476 H -0.01 0.55 -0.02 -0.55 8.47 8.44 3maaA1 MET 476 HA -0.02 0.06 0.32 -0.75 4.52 4.13 3maaA1 MET 476 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.10 3maaA1 MET 476 HB3 -0.03 -0.06 0.07 -0.04 2.03 1.98 3maaA1 MET 476 HG2 -0.02 -0.03 -0.00 -0.04 2.63 2.55 3maaA1 MET 476 HG3 -0.02 0.16 0.02 -0.04 2.56 2.68 3maaA1 MET 476 HE3 -0.04 -0.00 -0.27 -0.04 2.10 1.75 3maaA1 THR 477 H -0.02 0.18 -0.58 -0.55 8.28 7.31 3maaA1 THR 477 HA -0.03 0.16 0.92 -0.75 4.39 4.69 3maaA1 THR 477 HB -0.03 -0.01 0.29 -0.04 4.32 4.53 3maaA1 THR 477 HG23 -0.04 -0.03 0.01 -0.04 1.22 1.12 3maaA1 GLY 478 H -0.02 0.38 0.20 -0.55 8.43 8.45 3maaA1 GLY 478 HA2 -0.01 0.07 0.42 -0.51 4.01 3.98 3maaA1 GLY 478 HA3 -0.01 0.13 0.78 -0.51 4.01 4.39 3maaA1 VAL 479 H -0.02 0.03 0.04 -0.55 8.24 7.74 3maaA1 VAL 479 HA -0.01 0.13 0.74 -0.75 4.13 4.23 3maaA1 VAL 479 HB -0.03 0.05 0.03 -0.04 2.12 2.13 3maaA1 VAL 479 HG13 -0.04 -0.03 -0.02 -0.04 0.97 0.84 3maaA1 VAL 479 HG23 -0.03 -0.00 -0.06 -0.04 0.95 0.82 3maaA1 ASN 480 H -0.00 0.12 0.08 -0.55 8.53 8.18 3maaA1 ASN 480 HA 0.01 0.22 0.60 -0.75 4.76 4.83 3maaA1 ASN 480 HB2 0.01 -0.03 0.16 -0.04 2.88 2.97 3maaA1 ASN 480 HB3 0.01 -0.04 0.21 -0.04 2.79 2.93 3maaA1 ASN 480 HD21 0.01 0.01 -0.01 -0.04 7.03 7.01 3maaA1 ASN 480 HD22 0.01 -0.04 0.02 -0.04 7.74 7.69 3maaA1 VAL 481 H 0.00 0.35 -0.34 -0.55 8.24 7.70 3maaA1 VAL 481 HA 0.04 0.21 0.74 -0.75 4.13 4.37 3maaA1 VAL 481 HB 0.05 0.00 -0.10 -0.04 2.12 2.03 3maaA1 VAL 481 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 3maaA1 VAL 481 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 3maaA1 ASN 482 H 0.07 0.30 0.16 -0.55 8.53 8.51 3maaA1 ASN 482 HA 0.07 0.20 0.67 -0.75 4.76 4.94 3maaA1 ASN 482 HB2 0.04 0.09 -0.31 -0.04 2.88 2.67 3maaA1 ASN 482 HB3 0.05 -0.05 0.13 -0.04 2.79 2.88 3maaA1 ASN 482 HD21 0.04 0.04 0.01 -0.04 7.03 7.08 3maaA1 ASN 482 HD22 0.04 0.03 -0.08 -0.04 7.74 7.68 3maaA1 MET 483 H 0.07 0.12 0.28 -0.55 8.47 8.39 3maaA1 MET 483 HA 0.11 0.49 1.01 -0.75 4.52 5.37 3maaA1 MET 483 HB2 0.10 0.02 -0.01 -0.04 2.15 2.22 3maaA1 MET 483 HB3 0.07 -0.04 0.02 -0.04 2.03 2.04 3maaA1 MET 483 HG2 0.06 -0.01 -0.12 -0.04 2.63 2.52 3maaA1 MET 483 HG3 0.08 -0.17 0.07 -0.04 2.56 2.49 3maaA1 MET 483 HE3 0.23 -0.02 -0.26 -0.04 2.10 2.01 3maaA1 ARG 484 H 0.08 0.16 0.14 -0.55 8.46 8.28 3maaA1 ARG 484 HA 0.06 0.16 0.51 -0.75 4.34 4.32 3maaA1 ARG 484 HB2 0.06 -0.06 -0.36 -0.04 1.90 1.50 3maaA1 ARG 484 HB3 0.06 -0.03 0.16 -0.04 1.80 1.95 3maaA1 ARG 484 HG2 0.07 0.09 -0.12 -0.04 1.67 1.67 3maaA1 ARG 484 HG3 0.06 -0.03 -0.41 -0.04 1.67 1.25 3maaA1 ARG 484 HD2 0.05 0.13 -0.34 -0.04 3.22 3.02 3maaA1 ARG 484 HD3 0.05 -0.13 -0.14 -0.04 3.22 2.95 3maaA1 VAL 485 H 0.06 0.17 0.16 -0.55 8.24 8.09 3maaA1 VAL 485 HA 0.05 0.20 0.87 -0.75 4.13 4.50 3maaA1 VAL 485 HB 0.05 -0.05 0.08 -0.04 2.12 2.16 3maaA1 VAL 485 HG13 -0.00 -0.00 0.07 -0.04 0.97 0.99 3maaA1 VAL 485 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 3maaA1 GLY 486 H 0.07 0.49 0.38 -0.55 8.43 8.82 3maaA1 GLY 486 HA2 0.10 0.01 0.50 -0.51 4.01 4.11 3maaA1 GLY 486 HA3 -0.02 0.04 -0.06 -0.51 4.01 3.46 3maaA1 ILE 487 H 0.09 0.27 -0.00 -0.55 8.25 8.06 3maaA1 ILE 487 HA 0.08 0.31 1.23 -0.75 4.18 5.05 3maaA1 ILE 487 HB 0.04 0.07 0.18 -0.04 1.89 2.15 3maaA1 ILE 487 HG12 -0.01 0.03 -0.16 -0.04 1.49 1.31 3maaA1 ILE 487 HG13 0.03 0.05 -0.12 -0.04 1.21 1.13 3maaA1 ILE 487 HG23 -0.00 0.00 -0.20 -0.04 0.93 0.69 3maaA1 ILE 487 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.72 3maaA1 HIS 488 H 0.14 0.39 0.32 -0.55 8.41 8.71 3maaA1 HIS 488 HA 0.05 -0.03 0.84 -0.75 4.63 4.73 3maaA1 HIS 488 HB2 0.00 0.03 -0.14 -0.04 3.26 3.11 3maaA1 HIS 488 HB3 0.01 0.10 0.06 -0.04 3.20 3.32 3maaA1 HIS 488 HD2 0.01 0.01 -0.11 -0.04 6.97 6.84 3maaA1 HIS 488 HE1 0.05 -0.01 0.08 -0.04 7.75 7.83 3maaA1 SER 489 H -0.97 0.11 0.15 -0.55 8.46 7.21 3maaA1 SER 489 HA -0.14 0.29 0.86 -0.75 4.49 4.74 3maaA1 SER 489 HB2 -0.04 -0.05 -0.11 -0.04 3.95 3.71 3maaA1 SER 489 HB3 -0.10 0.11 -0.17 -0.04 3.93 3.74 3maaA1 GLY 490 H -0.11 0.66 0.21 -0.55 8.43 8.63 3maaA1 GLY 490 HA2 -0.01 0.10 0.61 -0.51 4.01 4.20 3maaA1 GLY 490 HA3 0.04 -0.05 0.35 -0.51 4.01 3.84 3maaA1 ARG 491 H 0.02 0.07 0.22 -0.55 8.46 8.22 3maaA1 ARG 491 HA -0.05 0.21 1.02 -0.75 4.34 4.76 3maaA1 ARG 491 HB2 -0.07 0.15 0.22 -0.04 1.90 2.16 3maaA1 ARG 491 HB3 -0.01 -0.07 0.19 -0.04 1.80 1.87 3maaA1 ARG 491 HG2 0.00 -0.17 0.06 -0.04 1.67 1.52 3maaA1 ARG 491 HG3 -0.07 0.05 -0.56 -0.04 1.67 1.05 3maaA1 ARG 491 HD2 -0.10 0.03 -0.04 -0.04 3.22 3.07 3maaA1 ARG 491 HD3 -0.09 0.07 0.04 -0.04 3.22 3.20 3maaA1 VAL 492 H -0.08 0.60 0.33 -0.55 8.24 8.54 3maaA1 VAL 492 HA -0.04 0.09 0.55 -0.75 4.13 3.97 3maaA1 VAL 492 HB -0.11 0.11 0.20 -0.04 2.12 2.28 3maaA1 VAL 492 HG13 -0.07 -0.03 -0.29 -0.04 0.97 0.54 3maaA1 VAL 492 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.63 3maaA1 HIS 493 H 0.11 0.12 0.35 -0.55 8.41 8.45 3maaA1 HIS 493 HA 0.13 0.23 0.28 -0.75 4.63 4.52 3maaA1 HIS 493 HB2 0.45 0.03 0.13 -0.04 3.26 3.83 3maaA1 HIS 493 HB3 0.40 -0.01 0.03 -0.04 3.20 3.57 3maaA1 HIS 493 HD2 0.12 -0.04 -0.10 -0.04 6.97 6.90 3maaA1 HIS 493 HE1 0.05 -0.02 0.03 -0.04 7.75 7.76 3maaA1 CYS 494 H 0.30 0.22 0.18 -0.55 8.50 8.65 3maaA1 CYS 494 HA -0.69 0.23 0.69 -0.75 4.58 4.06 3maaA1 CYS 494 HB2 -0.87 0.06 0.15 -0.04 2.97 2.27 3maaA1 CYS 494 HB3 -0.47 0.01 -0.08 -0.04 2.97 2.39 3maaA1 GLY 495 H -0.40 0.41 0.29 -0.55 8.43 8.19 3maaA1 GLY 495 HA2 0.40 -0.01 0.41 -0.51 4.01 4.29 3maaA1 GLY 495 HA3 0.23 0.46 0.91 -0.51 4.01 5.10 3maaA1 VAL 496 H -0.01 0.49 0.22 -0.55 8.24 8.39 3maaA1 VAL 496 HA 0.00 0.25 0.99 -0.75 4.13 4.61 3maaA1 VAL 496 HB -1.35 0.05 -0.03 -0.04 2.12 0.75 3maaA1 VAL 496 HG13 -0.04 -0.01 -0.33 -0.04 0.97 0.56 3maaA1 VAL 496 HG23 -1.71 0.01 -0.07 -0.04 0.95 -0.87 3maaA1 LEU 497 H -0.20 0.22 0.14 -0.55 8.37 7.98 3maaA1 LEU 497 HA -0.20 0.16 0.96 -0.75 4.35 4.52 3maaA1 LEU 497 HB2 -0.03 0.03 -0.02 -0.04 1.64 1.59 3maaA1 LEU 497 HB3 -0.11 -0.04 0.01 -0.04 1.64 1.46 3maaA1 LEU 497 HG -0.13 -0.07 -0.47 -0.04 1.64 0.94 3maaA1 LEU 497 HD13 -0.24 0.00 -0.12 -0.04 0.93 0.53 3maaA1 LEU 497 HD23 -0.51 0.05 -0.15 -0.04 0.89 0.23 3maaA1 GLY 498 H -0.04 0.07 0.10 -0.55 8.43 8.02 3maaA1 GLY 498 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 3maaA1 GLY 498 HA3 0.08 0.02 0.37 -0.51 4.01 3.97 3maaA1 LEU 499 H 0.08 0.03 0.17 -0.55 8.37 8.10 3maaA1 LEU 499 HA 0.23 0.18 0.54 -0.75 4.35 4.55 3maaA1 LEU 499 HB2 -0.02 -0.00 0.08 -0.04 1.64 1.65 3maaA1 LEU 499 HB3 -0.05 0.03 0.04 -0.04 1.64 1.62 3maaA1 LEU 499 HG -0.07 -0.07 0.08 -0.04 1.64 1.54 3maaA1 LEU 499 HD13 -0.09 0.01 -0.00 -0.04 0.93 0.81 3maaA1 LEU 499 HD23 -0.30 0.00 -0.22 -0.04 0.89 0.33 3maaA1 ARG 500 H 0.07 0.02 0.11 -0.55 8.46 8.11 3maaA1 ARG 500 HA -0.18 0.13 0.67 -0.75 4.34 4.22 3maaA1 ARG 500 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 3maaA1 ARG 500 HB3 -0.04 0.03 0.02 -0.04 1.80 1.77 3maaA1 ARG 500 HG2 -0.04 -0.16 -0.09 -0.04 1.67 1.35 3maaA1 ARG 500 HG3 -0.02 0.02 0.01 -0.04 1.67 1.65 3maaA1 ARG 500 HD2 -0.09 0.04 -0.04 -0.04 3.22 3.08 3maaA1 ARG 500 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.08 3maaA1 LYS 501 H -0.17 0.12 0.17 -0.55 8.42 7.99 3maaA1 LYS 501 HA -0.02 0.02 0.36 -0.75 4.32 3.91 3maaA1 LYS 501 HB2 0.05 0.12 -0.25 -0.04 1.87 1.76 3maaA1 LYS 501 HB3 0.06 0.03 0.16 -0.04 1.79 2.00 3maaA1 LYS 501 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 3maaA1 LYS 501 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 3maaA1 LYS 501 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 3maaA1 LYS 501 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 3maaA1 LYS 501 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 3maaA1 LYS 501 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3maaA1 TRP 502 H -0.03 0.02 -0.00 -0.55 7.97 7.41 3maaA1 TRP 502 HA 0.02 0.11 0.32 -0.75 4.62 4.32 3maaA1 TRP 502 HB2 -0.01 -0.04 0.01 -0.04 3.23 3.15 3maaA1 TRP 502 HB3 0.03 -0.01 -0.09 -0.04 3.23 3.12 3maaA1 TRP 502 HD1 -0.03 0.06 -0.53 -0.04 7.22 6.69 3maaA1 TRP 502 HE1 -0.12 0.30 -0.34 -0.04 10.20 10.00 3maaA1 TRP 502 HE3 -0.07 -0.03 -0.06 -0.04 7.59 7.39 3maaA1 TRP 502 HZ2 -0.42 0.01 -0.02 -0.04 7.44 6.97 3maaA1 TRP 502 HZ3 -0.22 -0.03 -0.04 -0.04 7.13 6.81 3maaA1 TRP 502 HH2 -1.19 -0.04 -0.04 -0.04 7.19 5.88 3maaA1 GLN 503 H 0.22 0.23 0.17 -0.55 8.47 8.54 3maaA1 GLN 503 HA 0.14 0.07 0.70 -0.75 4.36 4.52 3maaA1 GLN 503 HB2 0.11 -0.06 0.09 -0.04 2.15 2.26 3maaA1 GLN 503 HB3 0.07 0.09 0.06 -0.04 2.02 2.20 3maaA1 GLN 503 HG2 0.09 0.04 0.04 -0.04 2.40 2.53 3maaA1 GLN 503 HG3 0.12 0.14 -0.38 -0.04 2.39 2.22 3maaA1 GLN 503 HE21 0.05 -0.06 0.01 -0.04 6.97 6.93 3maaA1 GLN 503 HE22 0.06 0.02 -0.03 -0.04 7.69 7.71 3maaA1 PHE 504 H 0.20 0.11 0.14 -0.55 8.34 8.23 3maaA1 PHE 504 HA -0.04 0.13 0.52 -0.75 4.62 4.48 3maaA1 PHE 504 HB2 -0.04 -0.03 0.16 -0.04 3.15 3.20 3maaA1 PHE 504 HB3 -0.12 0.09 0.10 -0.04 3.06 3.09 3maaA1 PHE 504 HD2 -0.10 0.07 0.03 -0.04 7.28 7.23 3maaA1 PHE 504 HE2 -0.11 -0.02 -0.08 -0.04 7.38 7.12 3maaA1 PHE 504 HZ -0.17 -0.01 -0.05 -0.04 7.32 7.04 3maaA1 ASP 505 H -0.72 0.21 0.42 -0.55 8.40 7.76 3maaA1 ASP 505 HA -0.57 0.09 0.54 -0.75 4.63 3.93 3maaA1 ASP 505 HB2 0.01 0.20 -0.23 -0.04 2.71 2.66 3maaA1 ASP 505 HB3 -0.36 -0.07 -0.09 -0.04 2.70 2.14 3maaA1 VAL 506 H -1.16 0.28 0.18 -0.55 8.24 6.99 3maaA1 VAL 506 HA -1.10 0.50 1.05 -0.75 4.13 3.82 3maaA1 VAL 506 HB -0.33 -0.08 -0.07 -0.04 2.12 1.59 3maaA1 VAL 506 HG13 -0.48 0.02 -0.20 -0.04 0.97 0.27 3maaA1 VAL 506 HG23 -0.24 -0.01 -0.05 -0.04 0.95 0.61 3maaA1 TRP 507 H -0.07 0.31 0.26 -0.55 7.97 7.93 3maaA1 TRP 507 HA 0.02 0.10 0.71 -0.75 4.62 4.69 3maaA1 TRP 507 HB2 0.05 -0.02 -0.08 -0.04 3.23 3.13 3maaA1 TRP 507 HB3 0.02 0.00 -0.01 -0.04 3.23 3.20 3maaA1 TRP 507 HD1 0.00 -0.03 -0.03 -0.04 7.22 7.12 3maaA1 TRP 507 HE1 -0.02 0.03 -0.13 -0.04 10.20 10.04 3maaA1 TRP 507 HE3 0.03 -0.12 -0.37 -0.04 7.59 7.09 3maaA1 TRP 507 HZ2 -0.09 0.09 -0.26 -0.04 7.44 7.14 3maaA1 TRP 507 HZ3 -0.07 -0.07 -0.44 -0.04 7.13 6.51 3maaA1 TRP 507 HH2 -0.14 -0.00 -0.72 -0.04 7.19 6.29 3maaA1 SER 508 H 0.17 0.33 0.19 -0.55 8.46 8.60 3maaA1 SER 508 HA 0.16 0.14 0.24 -0.75 4.49 4.27 3maaA1 SER 508 HB2 0.08 0.04 0.15 -0.04 3.95 4.18 3maaA1 SER 508 HB3 0.08 0.21 0.00 -0.04 3.93 4.18 3maaA1 ASN 509 H 0.07 0.26 0.14 -0.55 8.53 8.45 3maaA1 ASN 509 HA 0.03 0.11 0.52 -0.75 4.76 4.67 3maaA1 ASN 509 HB2 0.02 -0.01 0.15 -0.04 2.88 3.00 3maaA1 ASN 509 HB3 0.02 0.08 0.05 -0.04 2.79 2.90 3maaA1 ASN 509 HD21 0.03 0.07 0.03 -0.04 7.03 7.11 3maaA1 ASN 509 HD22 0.01 0.02 0.05 -0.04 7.74 7.79 3maaA1 ASP 510 H 0.05 0.15 -0.07 -0.55 8.40 7.98 3maaA1 ASP 510 HA -0.05 0.06 0.23 -0.75 4.63 4.11 3maaA1 ASP 510 HB2 0.11 0.24 -0.04 -0.04 2.71 2.97 3maaA1 ASP 510 HB3 0.35 -0.02 -0.13 -0.04 2.70 2.86 3maaA1 VAL 511 H 0.04 0.08 -0.79 -0.55 8.24 7.01 3maaA1 VAL 511 HA 0.08 0.07 0.31 -0.75 4.13 3.84 3maaA1 VAL 511 HB 0.04 0.06 0.11 -0.04 2.12 2.28 3maaA1 VAL 511 HG13 0.09 0.04 -0.18 -0.04 0.97 0.88 3maaA1 VAL 511 HG23 0.02 -0.03 -0.24 -0.04 0.95 0.66 3maaA1 THR 512 H -0.04 0.45 0.11 -0.55 8.28 8.24 3maaA1 THR 512 HA -0.23 0.01 0.36 -0.75 4.39 3.78 3maaA1 THR 512 HB -0.16 0.09 0.15 -0.04 4.32 4.35 3maaA1 THR 512 HG23 -0.12 -0.01 -0.05 -0.04 1.22 1.00 3maaA1 LEU 513 H -0.20 0.82 -0.35 -0.55 8.37 8.10 3maaA1 LEU 513 HA -0.36 -0.01 0.20 -0.75 4.35 3.42 3maaA1 LEU 513 HB2 -0.29 0.02 -0.09 -0.04 1.64 1.23 3maaA1 LEU 513 HB3 -0.51 0.17 0.00 -0.04 1.64 1.26 3maaA1 LEU 513 HG -0.48 -0.05 -0.18 -0.04 1.64 0.89 3maaA1 LEU 513 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.67 3maaA1 LEU 513 HD23 -0.40 -0.01 -0.07 -0.04 0.89 0.37 3maaA1 ALA 514 H -0.10 0.47 -0.17 -0.55 8.40 8.04 3maaA1 ALA 514 HA -0.03 -0.05 0.25 -0.75 4.34 3.76 3maaA1 ALA 514 HB3 0.16 0.04 0.00 -0.04 1.41 1.56 3maaA1 ASN 515 H -0.67 0.58 -0.14 -0.55 8.53 7.76 3maaA1 ASN 515 HA -1.40 0.01 0.43 -0.75 4.76 3.05 3maaA1 ASN 515 HB2 -2.16 -0.01 0.03 -0.04 2.88 0.71 3maaA1 ASN 515 HB3 -0.78 0.11 0.15 -0.04 2.79 2.24 3maaA1 ASN 515 HD21 -0.38 -0.00 -0.11 -0.04 7.03 6.50 3maaA1 ASN 515 HD22 -0.58 -0.02 0.00 -0.04 7.74 7.10 3maaA1 HIS 516 H -0.35 0.86 -0.05 -0.55 8.41 8.32 3maaA1 HIS 516 HA -0.26 -0.01 0.39 -0.75 4.63 4.00 3maaA1 HIS 516 HB2 -0.48 0.14 -0.01 -0.04 3.26 2.87 3maaA1 HIS 516 HB3 -0.25 -0.08 -0.06 -0.04 3.20 2.77 3maaA1 HIS 516 HD2 -0.71 0.02 -0.14 -0.04 6.97 6.09 3maaA1 HIS 516 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 3maaA1 MET 517 H -0.24 0.39 -1.05 -0.55 8.47 7.02 3maaA1 MET 517 HA -0.28 0.06 0.83 -0.75 4.52 4.38 3maaA1 MET 517 HB2 -0.18 0.13 -0.04 -0.04 2.15 2.02 3maaA1 MET 517 HB3 -0.43 -0.09 -0.07 -0.04 2.03 1.39 3maaA1 MET 517 HG2 -0.51 -0.01 -0.09 -0.04 2.63 1.98 3maaA1 MET 517 HG3 -0.18 0.03 -0.35 -0.04 2.56 2.02 3maaA1 MET 517 HE3 0.05 0.03 -0.33 -0.04 2.10 1.82 3maaA1 GLU 518 H -0.19 0.35 0.06 -0.55 8.60 8.27 3maaA1 GLU 518 HA -0.01 0.19 0.41 -0.75 4.29 4.13 3maaA1 GLU 518 HB2 0.08 -0.07 -0.07 -0.04 2.09 2.00 3maaA1 GLU 518 HB3 -0.14 0.15 0.18 -0.04 1.99 2.15 3maaA1 GLU 518 HG2 0.02 0.04 -0.15 -0.04 2.34 2.21 3maaA1 GLU 518 HG3 0.09 -0.12 -0.25 -0.04 2.34 2.03 3maaA1 ALA 519 H -0.17 0.40 -0.13 -0.55 8.40 7.95 3maaA1 ALA 519 HA -0.06 0.04 0.32 -0.75 4.34 3.89 3maaA1 ALA 519 HB3 -0.11 0.01 0.01 -0.04 1.41 1.28 3maaA1 GLY 520 H -0.10 0.14 -0.51 -0.55 8.43 7.42 3maaA1 GLY 520 HA2 0.02 0.12 0.27 -0.51 4.01 3.91 3maaA1 GLY 520 HA3 -0.02 -0.10 0.29 -0.51 4.01 3.66 3maaA1 GLY 521 H 0.02 0.26 -0.81 -0.55 8.43 7.35 3maaA1 GLY 521 HA2 0.49 0.01 0.60 -0.51 4.01 4.61 3maaA1 GLY 521 HA3 0.15 0.12 0.27 -0.51 4.01 4.04 3maaA1 LYS 522 H 0.10 0.25 0.15 -0.55 8.42 8.36 3maaA1 LYS 522 HA 0.05 0.12 0.52 -0.75 4.32 4.25 3maaA1 LYS 522 HB2 0.03 0.07 -0.05 -0.04 1.87 1.88 3maaA1 LYS 522 HB3 0.03 -0.00 0.01 -0.04 1.79 1.78 3maaA1 LYS 522 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 3maaA1 LYS 522 HG3 0.03 -0.14 0.15 -0.04 1.46 1.46 3maaA1 LYS 522 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 3maaA1 LYS 522 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 3maaA1 LYS 522 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3maaA1 LYS 522 HE3 0.02 -0.03 0.04 -0.04 2.99 2.97 3maaA1 ALA 523 H 0.04 0.10 0.11 -0.55 8.40 8.10 3maaA1 ALA 523 HA 0.05 0.22 0.50 -0.75 4.34 4.36 3maaA1 ALA 523 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 3maaA1 GLY 524 H 0.05 0.51 0.29 -0.55 8.43 8.74 3maaA1 GLY 524 HA2 0.05 -0.12 0.33 -0.51 4.01 3.76 3maaA1 GLY 524 HA3 0.04 0.02 0.36 -0.51 4.01 3.93 3maaA1 ARG 525 H 0.05 0.35 -0.31 -0.55 8.46 7.99 3maaA1 ARG 525 HA 0.03 0.10 0.66 -0.75 4.34 4.38 3maaA1 ARG 525 HB2 0.03 0.13 -0.05 -0.04 1.90 1.97 3maaA1 ARG 525 HB3 0.01 -0.08 0.01 -0.04 1.80 1.70 3maaA1 ARG 525 HG2 0.03 0.16 -0.13 -0.04 1.67 1.68 3maaA1 ARG 525 HG3 0.02 -0.07 -0.01 -0.04 1.67 1.56 3maaA1 ARG 525 HD2 0.03 -0.05 0.29 -0.04 3.22 3.45 3maaA1 ARG 525 HD3 0.02 0.00 0.12 -0.04 3.22 3.32 3maaA1 ILE 526 H 0.02 0.18 0.16 -0.55 8.25 8.06 3maaA1 ILE 526 HA 0.05 0.00 0.56 -0.75 4.18 4.04 3maaA1 ILE 526 HB 0.01 -0.02 0.10 -0.04 1.89 1.93 3maaA1 ILE 526 HG12 0.02 -0.04 -0.13 -0.04 1.49 1.30 3maaA1 ILE 526 HG13 0.03 0.01 -0.08 -0.04 1.21 1.12 3maaA1 ILE 526 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 3maaA1 ILE 526 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 3maaA1 HIS 527 H 0.14 0.14 -0.02 -0.55 8.41 8.13 3maaA1 HIS 527 HA 0.04 0.29 0.89 -0.75 4.63 5.10 3maaA1 HIS 527 HB2 0.02 0.21 0.19 -0.04 3.26 3.64 3maaA1 HIS 527 HB3 0.03 -0.20 0.20 -0.04 3.20 3.18 3maaA1 HIS 527 HD2 0.04 -0.06 0.00 -0.04 6.97 6.91 3maaA1 HIS 527 HE1 -0.01 0.16 0.01 -0.04 7.75 7.87 3maaA1 ILE 528 H 0.21 0.39 0.37 -0.55 8.25 8.67 3maaA1 ILE 528 HA 0.19 0.28 0.76 -0.75 4.18 4.66 3maaA1 ILE 528 HB 0.08 -0.04 0.05 -0.04 1.89 1.93 3maaA1 ILE 528 HG12 0.07 0.01 -0.24 -0.04 1.49 1.29 3maaA1 ILE 528 HG13 0.34 -0.10 -0.21 -0.04 1.21 1.19 3maaA1 ILE 528 HG23 0.02 0.08 -0.47 -0.04 0.93 0.52 3maaA1 ILE 528 HD13 0.06 0.03 -0.33 -0.04 0.88 0.60 3maaA1 THR 529 H 0.19 0.20 0.26 -0.55 8.28 8.38 3maaA1 THR 529 HA 0.22 0.27 0.60 -0.75 4.39 4.72 3maaA1 THR 529 HB 0.28 -0.12 0.25 -0.04 4.32 4.69 3maaA1 THR 529 HG23 0.28 0.06 -0.03 -0.04 1.22 1.48 3maaA1 LYS 530 H 0.21 0.21 0.27 -0.55 8.42 8.56 3maaA1 LYS 530 HA 0.43 0.13 0.54 -0.75 4.32 4.67 3maaA1 LYS 530 HB2 0.13 0.06 0.09 -0.04 1.87 2.11 3maaA1 LYS 530 HB3 0.18 0.07 0.22 -0.04 1.79 2.22 3maaA1 LYS 530 HG2 0.11 0.13 0.19 -0.04 1.46 1.85 3maaA1 LYS 530 HG3 0.15 0.01 0.31 -0.04 1.46 1.89 3maaA1 LYS 530 HD2 0.22 -0.40 0.23 -0.04 1.69 1.70 3maaA1 LYS 530 HD3 0.14 0.14 0.15 -0.04 1.68 2.07 3maaA1 LYS 530 HE2 0.12 0.14 0.09 -0.04 2.99 3.30 3maaA1 LYS 530 HE3 0.21 -0.01 0.09 -0.04 2.99 3.24 3maaA1 ALA 531 H 0.16 0.11 0.05 -0.55 8.40 8.16 3maaA1 ALA 531 HA 0.05 0.11 0.40 -0.75 4.34 4.15 3maaA1 ALA 531 HB3 0.04 0.00 0.16 -0.04 1.41 1.57 3maaA1 THR 532 H 0.09 0.02 -0.24 -0.55 8.28 7.59 3maaA1 THR 532 HA 0.05 0.06 0.26 -0.75 4.39 4.00 3maaA1 THR 532 HB 0.07 -0.08 0.08 -0.04 4.32 4.36 3maaA1 THR 532 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 3maaA1 LEU 533 H 0.04 0.44 -0.39 -0.55 8.37 7.91 3maaA1 LEU 533 HA -0.08 0.06 0.69 -0.75 4.35 4.27 3maaA1 LEU 533 HB2 -0.26 0.07 0.07 -0.04 1.64 1.47 3maaA1 LEU 533 HB3 -0.12 0.20 0.15 -0.04 1.64 1.82 3maaA1 LEU 533 HG -0.17 -0.04 -0.08 -0.04 1.64 1.31 3maaA1 LEU 533 HD13 -0.15 -0.02 0.05 -0.04 0.93 0.77 3maaA1 LEU 533 HD23 -0.72 0.00 -0.04 -0.04 0.89 0.09 3maaA1 SER 534 H -0.02 0.35 -0.11 -0.55 8.46 8.14 3maaA1 SER 534 HA -0.08 0.04 0.36 -0.75 4.49 4.05 3maaA1 SER 534 HB2 -0.25 0.03 0.02 -0.04 3.95 3.71 3maaA1 SER 534 HB3 -0.13 -0.02 0.11 -0.04 3.93 3.85 3maaA1 TYR 535 H 0.05 0.28 -0.26 -0.55 8.29 7.80 3maaA1 TYR 535 HA -0.08 0.16 0.66 -0.75 4.56 4.55 3maaA1 TYR 535 HB2 -0.17 -0.00 0.01 -0.04 3.06 2.86 3maaA1 TYR 535 HB3 -0.37 -0.07 0.13 -0.04 2.98 2.63 3maaA1 TYR 535 HD2 0.03 0.04 -0.05 -0.04 7.15 7.13 3maaA1 TYR 535 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 3maaA1 LEU 536 H -0.04 0.21 -0.65 -0.55 8.37 7.34 3maaA1 LEU 536 HA -0.25 0.10 0.59 -0.75 4.35 4.04 3maaA1 LEU 536 HB2 -0.04 0.29 0.10 -0.04 1.64 1.94 3maaA1 LEU 536 HB3 0.03 -0.01 0.12 -0.04 1.64 1.73 3maaA1 LEU 536 HG 0.41 -0.08 -0.05 -0.04 1.64 1.88 3maaA1 LEU 536 HD13 -0.20 0.02 -0.11 -0.04 0.93 0.60 3maaA1 LEU 536 HD23 0.08 -0.03 -0.03 -0.04 0.89 0.87 3maaA1 ASN 537 H -0.00 0.16 -0.01 -0.55 8.53 8.13 3maaA1 ASN 537 HA 0.01 0.04 0.29 -0.75 4.76 4.34 3maaA1 ASN 537 HB2 0.07 0.05 0.26 -0.04 2.88 3.21 3maaA1 ASN 537 HB3 0.03 -0.01 0.09 -0.04 2.79 2.86 3maaA1 ASN 537 HD21 0.01 0.04 -0.23 -0.04 7.03 6.81 3maaA1 ASN 537 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.66 3maaA1 GLY 538 H 0.04 0.12 -0.09 -0.55 8.43 7.95 3maaA1 GLY 538 HA2 0.08 -0.02 0.34 -0.51 4.01 3.90 3maaA1 GLY 538 HA3 0.01 0.04 0.29 -0.51 4.01 3.85 3maaA1 ASP 539 H 0.11 0.15 -0.26 -0.55 8.40 7.86 3maaA1 ASP 539 HA -0.11 0.16 0.76 -0.75 4.63 4.70 3maaA1 ASP 539 HB2 -0.47 -0.05 0.01 -0.04 2.71 2.15 3maaA1 ASP 539 HB3 -0.28 -0.04 0.15 -0.04 2.70 2.50 3maaA1 TYR 540 H 0.14 -0.01 -0.11 -0.55 8.29 7.75 3maaA1 TYR 540 HA 0.00 0.19 0.87 -0.75 4.56 4.86 3maaA1 TYR 540 HB2 0.00 -0.04 -0.05 -0.04 3.06 2.93 3maaA1 TYR 540 HB3 0.01 0.04 -0.09 -0.04 2.98 2.91 3maaA1 TYR 540 HD2 0.04 -0.05 -0.07 -0.04 7.15 7.04 3maaA1 TYR 540 HE2 0.22 0.03 -0.06 -0.04 6.85 7.00 3maaA1 GLU 541 H 0.09 0.15 0.13 -0.55 8.60 8.43 3maaA1 GLU 541 HA 0.03 0.13 0.72 -0.75 4.29 4.42 3maaA1 GLU 541 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 3maaA1 GLU 541 HB3 0.04 -0.12 0.17 -0.04 1.99 2.04 3maaA1 GLU 541 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 3maaA1 GLU 541 HG3 0.03 0.06 -0.08 -0.04 2.34 2.31 3maaA1 VAL 542 H 0.02 0.21 0.18 -0.55 8.24 8.10 3maaA1 VAL 542 HA 0.04 0.11 0.95 -0.75 4.13 4.48 3maaA1 VAL 542 HB 0.05 0.43 0.23 -0.04 2.12 2.78 3maaA1 VAL 542 HG13 0.02 0.01 -0.39 -0.04 0.97 0.57 3maaA1 VAL 542 HG23 -0.08 -0.03 -0.15 -0.04 0.95 0.66 3maaA1 GLU 543 H 0.09 0.46 0.28 -0.55 8.60 8.88 3maaA1 GLU 543 HA 0.09 0.08 0.38 -0.75 4.29 4.09 3maaA1 GLU 543 HB2 0.05 0.02 0.16 -0.04 2.09 2.27 3maaA1 GLU 543 HB3 0.04 0.08 -0.24 -0.04 1.99 1.83 3maaA1 GLU 543 HG2 0.03 0.04 -0.47 -0.04 2.34 1.91 3maaA1 GLU 543 HG3 0.03 0.03 -0.11 -0.04 2.34 2.25 3maaA1 PRO 544 HA 0.04 0.08 0.54 -0.51 4.44 4.59 3maaA1 PRO 544 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 3maaA1 PRO 544 HB3 0.04 0.01 0.14 -0.04 2.02 2.16 3maaA1 PRO 544 HG2 0.02 0.07 0.12 -0.04 2.03 2.21 3maaA1 PRO 544 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 3maaA1 PRO 544 HD2 0.06 0.13 0.23 -0.04 3.68 4.05 3maaA1 PRO 544 HD3 0.10 0.12 0.18 -0.04 3.65 4.01 3maaA1 GLY 545 H -0.16 0.60 0.38 -0.55 8.43 8.71 3maaA1 GLY 545 HA2 -0.08 0.21 0.68 -0.51 4.01 4.31 3maaA1 GLY 545 HA3 -0.20 -0.03 0.07 -0.51 4.01 3.34 3maaA1 CYS 546 H -0.15 0.16 0.15 -0.55 8.50 8.11 3maaA1 CYS 546 HA -0.08 -0.08 0.44 -0.75 4.58 4.10 3maaA1 CYS 546 HB2 -0.03 -0.03 0.18 -0.04 2.97 3.05 3maaA1 CYS 546 HB3 -0.05 -0.00 0.09 -0.04 2.97 2.97 3maaA1 GLY 547 H 0.01 0.01 -0.03 -0.55 8.43 7.87 3maaA1 GLY 547 HA2 0.09 0.30 0.28 -0.51 4.01 4.16 3maaA1 GLY 547 HA3 0.14 0.06 0.27 -0.51 4.01 3.97 3maaA1 GLY 548 H 0.00 0.09 -0.22 -0.55 8.43 7.75 3maaA1 GLY 548 HA2 0.01 -0.19 0.55 -0.51 4.01 3.87 3maaA1 GLY 548 HA3 -0.01 0.07 0.31 -0.51 4.01 3.88 3maaA1 GLU 549 H 0.01 0.37 -0.51 -0.55 8.60 7.92 3maaA1 GLU 549 HA 0.00 0.13 0.74 -0.75 4.29 4.41 3maaA1 GLU 549 HB2 0.00 -0.00 0.20 -0.04 2.09 2.25 3maaA1 GLU 549 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 3maaA1 GLU 549 HG2 0.00 0.36 0.15 -0.04 2.34 2.82 3maaA1 GLU 549 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 3maaA1 ARG 550 H 0.02 0.35 -0.26 -0.55 8.46 8.02 3maaA1 ARG 550 HA 0.02 0.13 0.71 -0.75 4.34 4.45 3maaA1 ARG 550 HB2 0.05 0.07 0.19 -0.04 1.90 2.17 3maaA1 ARG 550 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 3maaA1 ARG 550 HG2 0.03 -0.05 0.05 -0.04 1.67 1.67 3maaA1 ARG 550 HG3 0.03 0.03 -0.25 -0.04 1.67 1.44 3maaA1 ARG 550 HD2 0.09 0.07 -0.08 -0.04 3.22 3.26 3maaA1 ARG 550 HD3 0.06 0.29 -0.19 -0.04 3.22 3.34 3maaA1 ASN 551 H 0.03 0.38 0.21 -0.55 8.53 8.61 3maaA1 ASN 551 HA 0.04 0.15 0.87 -0.75 4.76 5.06 3maaA1 ASN 551 HB2 0.03 0.11 -0.26 -0.04 2.88 2.72 3maaA1 ASN 551 HB3 0.03 0.03 0.05 -0.04 2.79 2.86 3maaA1 ASN 551 HD21 0.39 -0.07 -0.01 -0.04 7.03 7.30 3maaA1 ASN 551 HD22 0.07 0.10 -0.06 -0.04 7.74 7.80 3maaA1 ALA 552 H 0.05 0.19 0.13 -0.55 8.40 8.22 3maaA1 ALA 552 HA -0.00 0.14 0.39 -0.75 4.34 4.11 3maaA1 ALA 552 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 3maaA1 TYR 553 H 0.05 0.14 0.02 -0.55 8.29 7.95 3maaA1 TYR 553 HA -0.14 0.05 0.23 -0.75 4.56 3.94 3maaA1 TYR 553 HB2 -0.66 -0.01 0.07 -0.04 3.06 2.42 3maaA1 TYR 553 HB3 -0.64 0.03 -0.10 -0.04 2.98 2.24 3maaA1 TYR 553 HD2 -0.24 0.02 -0.18 -0.04 7.15 6.72 3maaA1 TYR 553 HE2 -0.14 -0.01 -0.06 -0.04 6.85 6.60 3maaA1 LEU 554 H 0.06 0.11 -0.86 -0.55 8.37 7.13 3maaA1 LEU 554 HA 0.08 0.03 0.45 -0.75 4.35 4.15 3maaA1 LEU 554 HB2 0.02 0.29 0.10 -0.04 1.64 2.01 3maaA1 LEU 554 HB3 0.02 -0.11 -0.11 -0.04 1.64 1.39 3maaA1 LEU 554 HG 0.02 -0.00 -0.14 -0.04 1.64 1.48 3maaA1 LEU 554 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.79 3maaA1 LEU 554 HD23 -0.00 -0.01 -0.22 -0.04 0.89 0.61 3maaA1 LYS 555 H 0.00 0.34 0.26 -0.55 8.42 8.47 3maaA1 LYS 555 HA -0.02 -0.05 0.53 -0.75 4.32 4.02 3maaA1 LYS 555 HB2 -0.01 0.30 0.36 -0.04 1.87 2.47 3maaA1 LYS 555 HB3 -0.04 -0.02 0.26 -0.04 1.79 1.95 3maaA1 LYS 555 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 3maaA1 LYS 555 HG3 -0.03 -0.06 -0.02 -0.04 1.46 1.31 3maaA1 LYS 555 HD2 -0.01 -0.09 -0.08 -0.04 1.69 1.46 3maaA1 LYS 555 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.68 3maaA1 LYS 555 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.86 3maaA1 LYS 555 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89 3maaA1 GLU 556 H -0.09 0.43 -0.21 -0.55 8.60 8.18 3maaA1 GLU 556 HA -0.14 0.02 0.14 -0.75 4.29 3.55 3maaA1 GLU 556 HB2 -0.33 -0.01 -0.18 -0.04 2.09 1.52 3maaA1 GLU 556 HB3 -0.31 -0.00 0.01 -0.04 1.99 1.65 3maaA1 GLU 556 HG2 -0.11 0.01 -0.02 -0.04 2.34 2.18 3maaA1 GLU 556 HG3 -0.10 0.07 -0.16 -0.04 2.34 2.12 3maaA1 HIS 557 H -0.05 0.50 -0.54 -0.55 8.41 7.77 3maaA1 HIS 557 HA -0.11 0.17 1.01 -0.75 4.63 4.95 3maaA1 HIS 557 HB2 -0.15 0.29 0.16 -0.04 3.26 3.52 3maaA1 HIS 557 HB3 -0.09 -0.11 0.17 -0.04 3.20 3.13 3maaA1 HIS 557 HD2 -0.14 0.01 0.06 -0.04 6.97 6.86 3maaA1 HIS 557 HE1 -0.80 -0.06 -0.04 -0.04 7.75 6.81 3maaA1 SER 558 H -0.02 0.69 0.13 -0.55 8.46 8.71 3maaA1 SER 558 HA -0.00 0.02 0.37 -0.75 4.49 4.12 3maaA1 SER 558 HB2 0.02 0.14 -0.20 -0.04 3.95 3.87 3maaA1 SER 558 HB3 0.01 -0.08 0.24 -0.04 3.93 4.06 3maaA1 ILE 559 H 0.01 0.25 -0.02 -0.55 8.25 7.94 3maaA1 ILE 559 HA 0.02 0.14 0.75 -0.75 4.18 4.34 3maaA1 ILE 559 HB 0.03 -0.06 -0.01 -0.04 1.89 1.81 3maaA1 ILE 559 HG12 0.07 0.11 -0.33 -0.04 1.49 1.29 3maaA1 ILE 559 HG13 0.06 -0.04 -0.09 -0.04 1.21 1.10 3maaA1 ILE 559 HG23 0.02 -0.05 -0.25 -0.04 0.93 0.62 3maaA1 ILE 559 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 3maaA1 GLU 560 H 0.00 0.17 0.22 -0.55 8.60 8.44 3maaA1 GLU 560 HA -0.17 0.10 0.84 -0.75 4.29 4.31 3maaA1 GLU 560 HB2 0.01 -0.08 0.23 -0.04 2.09 2.21 3maaA1 GLU 560 HB3 -0.21 0.05 0.06 -0.04 1.99 1.85 3maaA1 GLU 560 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.30 3maaA1 GLU 560 HG3 -0.00 0.05 -0.06 -0.04 2.34 2.29 3maaA1 THR 561 H -0.31 0.08 0.26 -0.55 8.28 7.76 3maaA1 THR 561 HA -0.23 0.38 1.15 -0.75 4.39 4.94 3maaA1 THR 561 HB 0.38 0.15 0.09 -0.04 4.32 4.90 3maaA1 THR 561 HG23 0.11 0.05 -0.20 -0.04 1.22 1.14 3maaA1 PHE 562 H -0.00 0.53 0.41 -0.55 8.34 8.72 3maaA1 PHE 562 HA -0.06 0.06 1.13 -0.75 4.62 5.00 3maaA1 PHE 562 HB2 -0.01 0.00 -0.06 -0.04 3.15 3.04 3maaA1 PHE 562 HB3 -0.02 0.06 0.01 -0.04 3.06 3.08 3maaA1 PHE 562 HD2 0.02 0.08 -0.28 -0.04 7.28 7.06 3maaA1 PHE 562 HE2 0.03 -0.03 -0.21 -0.04 7.38 7.12 3maaA1 PHE 562 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 3maaA1 LEU 563 H 0.08 0.77 0.34 -0.55 8.37 9.01 3maaA1 LEU 563 HA -0.03 0.43 1.02 -0.75 4.35 5.02 3maaA1 LEU 563 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.54 3maaA1 LEU 563 HB3 -0.01 -0.00 0.11 -0.04 1.64 1.69 3maaA1 LEU 563 HG -0.09 -0.09 -0.22 -0.04 1.64 1.20 3maaA1 LEU 563 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 3maaA1 LEU 563 HD23 -0.23 0.03 -0.19 -0.04 0.89 0.46 3maaA1 ILE 564 H 0.01 0.21 0.22 -0.55 8.25 8.14 3maaA1 ILE 564 HA 0.04 0.18 1.01 -0.75 4.18 4.66 3maaA1 ILE 564 HB 0.01 -0.05 0.09 -0.04 1.89 1.90 3maaA1 ILE 564 HG12 -0.02 0.04 -0.27 -0.04 1.49 1.19 3maaA1 ILE 564 HG13 -0.01 0.05 -0.37 -0.04 1.21 0.84 3maaA1 ILE 564 HG23 0.06 0.00 -0.13 -0.04 0.93 0.82 3maaA1 ILE 564 HD13 -0.17 -0.02 -0.16 -0.04 0.88 0.49 3maaA1 LEU 565 H 0.06 0.86 0.28 -0.55 8.37 9.02 3maaA1 LEU 565 HA 0.04 0.21 0.60 -0.75 4.35 4.45 3maaA1 LEU 565 HB2 0.04 0.02 -0.03 -0.04 1.64 1.63 3maaA1 LEU 565 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 3maaA1 LEU 565 HG 0.03 -0.07 -0.43 -0.04 1.64 1.13 3maaA1 LEU 565 HD13 0.03 -0.01 -0.35 -0.04 0.93 0.55 3maaA1 LEU 565 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77