============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 11 1.000 2.959 -24.660 -1.842 -99.200 -91.000 HIS 22 0.900 5.072 -21.697 2.056 -99.200 -91.000 TYR 25 0.840 10.505 -21.357 -9.603 -99.200 -91.000 TRP 26 1.040 0.474 -22.905 -12.393 -99.200 -91.000 TRP6 26 1.020 -0.489 -21.568 -14.091 -99.200 -91.000 PHE 42 1.000 -7.013 -17.573 0.985 -99.200 -91.000 HIS 54 0.900 -3.628 0.992 -12.545 -99.200 -91.000 TYR 61 0.840 1.170 -16.446 -13.222 -99.200 -91.000 PHE 74 1.000 -1.989 -13.003 -4.539 -99.200 -91.000 PHE 76 1.000 9.564 -13.800 -6.559 -99.200 -91.000 HIS 79 0.900 14.120 -5.526 -6.148 -99.200 -91.000 TYR 85 0.840 13.362 -2.016 -2.867 -99.200 -91.000 PHE 93 1.000 14.754 3.417 -1.433 -99.200 -91.000 TYR 111 0.840 -8.720 -0.446 -12.050 -99.200 -91.000 HIS 119 0.900 -5.647 -2.111 0.663 -99.200 -91.000 PHE 140 1.000 -6.129 -5.330 -5.746 -99.200 -91.000 TRP 144 1.040 -0.359 2.553 7.933 -99.200 -91.000 TRP6 144 1.020 0.622 1.246 9.640 -99.200 -91.000 PHE 150 1.000 -8.698 7.912 15.155 -99.200 -91.000 PHE 152 1.000 -16.952 9.734 14.668 -99.200 -91.000 TYR 155 0.840 -13.174 1.032 7.621 -99.200 -91.000 TRP 162 1.040 -5.338 9.275 8.380 -99.200 -91.000 TRP6 162 1.020 -5.739 11.368 9.408 -99.200 -91.000 PHE 164 1.000 -0.863 7.982 -1.617 -99.200 -91.000 TRP 169 1.040 6.156 10.064 8.535 -99.200 -91.000 TRP6 169 1.020 6.911 8.192 9.762 -99.200 -91.000 PHE 172 1.000 8.671 11.380 -0.288 -99.200 -91.000 TYR 179 0.840 0.864 8.266 14.017 -99.200 -91.000 PHE 195 1.000 2.154 13.802 16.712 -99.200 -91.000 TYR 198 0.840 9.423 12.286 12.193 -99.200 -91.000 HIS 206 0.900 7.488 22.678 -3.035 -99.200 -91.000 TYR 208 0.840 5.001 17.626 7.067 -99.200 -91.000 HIS 213 0.900 -3.204 20.251 1.085 -99.200 -91.000 TRP 215 1.040 -1.648 12.226 7.214 -99.200 -91.000 TRP6 215 1.020 0.621 12.831 7.489 -99.200 -91.000 PHE 225 1.000 -6.411 6.993 -2.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3miyA1 GLY 355 HA2 -0.03 -0.01 0.15 -0.51 4.01 3.60 3miyA1 GLY 355 HA3 -0.06 -0.04 0.10 -0.51 4.01 3.50 3miyA1 SER 356 H -0.06 0.17 0.10 -0.55 8.46 8.13 3miyA1 SER 356 HA 0.01 0.09 0.67 -0.75 4.49 4.51 3miyA1 SER 356 HB2 -0.04 0.19 0.19 -0.04 3.95 4.25 3miyA1 SER 356 HB3 0.06 0.02 0.01 -0.04 3.93 3.98 3miyA1 VAL 357 H 0.01 0.14 0.22 -0.55 8.24 8.06 3miyA1 VAL 357 HA -0.03 0.20 0.86 -0.75 4.13 4.40 3miyA1 VAL 357 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 3miyA1 VAL 357 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.86 3miyA1 VAL 357 HG23 -0.00 0.03 0.03 -0.04 0.95 0.96 3miyA1 ILE 358 H -0.04 0.71 0.28 -0.55 8.25 8.65 3miyA1 ILE 358 HA 0.11 0.15 0.90 -0.75 4.18 4.58 3miyA1 ILE 358 HB -0.17 -0.03 -0.30 -0.04 1.89 1.35 3miyA1 ILE 358 HG12 -0.35 0.03 -0.20 -0.04 1.49 0.92 3miyA1 ILE 358 HG13 -0.30 0.03 -0.57 -0.04 1.21 0.34 3miyA1 ILE 358 HG23 -0.02 -0.01 -0.32 -0.04 0.93 0.54 3miyA1 ILE 358 HD13 -1.11 0.00 -0.37 -0.04 0.88 -0.64 3miyA1 ASP 359 H 0.16 0.17 0.11 -0.55 8.40 8.29 3miyA1 ASP 359 HA 0.07 0.12 0.60 -0.75 4.63 4.66 3miyA1 ASP 359 HB2 0.09 0.08 0.11 -0.04 2.71 2.95 3miyA1 ASP 359 HB3 0.10 -0.07 0.07 -0.04 2.70 2.76 3miyA1 PRO 360 HA 0.12 0.12 0.38 -0.51 4.44 4.56 3miyA1 PRO 360 HB2 0.07 0.08 -0.06 -0.04 2.28 2.33 3miyA1 PRO 360 HB3 0.08 0.11 0.06 -0.04 2.02 2.23 3miyA1 PRO 360 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 3miyA1 PRO 360 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 3miyA1 PRO 360 HD2 0.05 0.08 0.26 -0.04 3.68 4.03 3miyA1 PRO 360 HD3 0.05 0.10 0.23 -0.04 3.65 3.99 3miyA1 SER 361 H 0.07 0.07 -0.27 -0.55 8.46 7.79 3miyA1 SER 361 HA 0.07 0.14 0.36 -0.75 4.49 4.30 3miyA1 SER 361 HB2 0.04 0.05 0.05 -0.04 3.95 4.04 3miyA1 SER 361 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 3miyA1 GLU 362 H 0.13 0.41 -0.51 -0.55 8.60 8.08 3miyA1 GLU 362 HA 0.06 0.09 0.54 -0.75 4.29 4.23 3miyA1 GLU 362 HB2 0.37 0.20 0.05 -0.04 2.09 2.67 3miyA1 GLU 362 HB3 0.24 -0.13 0.14 -0.04 1.99 2.19 3miyA1 GLU 362 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 3miyA1 GLU 362 HG3 0.10 -0.09 -0.06 -0.04 2.34 2.25 3miyA1 LEU 363 H 0.14 0.49 -0.31 -0.55 8.37 8.14 3miyA1 LEU 363 HA 0.11 0.25 1.00 -0.75 4.35 4.96 3miyA1 LEU 363 HB2 0.15 0.10 0.06 -0.04 1.64 1.91 3miyA1 LEU 363 HB3 -0.23 -0.02 -0.16 -0.04 1.64 1.20 3miyA1 LEU 363 HG 0.10 -0.05 -0.28 -0.04 1.64 1.37 3miyA1 LEU 363 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 3miyA1 LEU 363 HD23 -0.08 0.01 -0.20 -0.04 0.89 0.58 3miyA1 THR 364 H 0.03 0.56 0.29 -0.55 8.28 8.61 3miyA1 THR 364 HA 0.13 0.19 0.85 -0.75 4.39 4.80 3miyA1 THR 364 HB 0.15 -0.16 0.17 -0.04 4.32 4.44 3miyA1 THR 364 HG23 0.09 0.02 -0.15 -0.04 1.22 1.14 3miyA1 PHE 365 H 0.35 0.23 0.03 -0.55 8.34 8.39 3miyA1 PHE 365 HA 0.03 0.11 0.72 -0.75 4.62 4.72 3miyA1 PHE 365 HB2 -0.06 0.01 0.11 -0.04 3.15 3.17 3miyA1 PHE 365 HB3 -0.16 0.00 -0.09 -0.04 3.06 2.78 3miyA1 PHE 365 HD2 -0.29 0.01 -0.14 -0.04 7.28 6.82 3miyA1 PHE 365 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.18 3miyA1 PHE 365 HZ -0.01 0.02 -0.15 -0.04 7.32 7.13 3miyA1 VAL 366 H 0.10 0.64 0.38 -0.55 8.24 8.81 3miyA1 VAL 366 HA 0.12 0.11 0.59 -0.75 4.13 4.20 3miyA1 VAL 366 HB 0.06 0.07 0.04 -0.04 2.12 2.25 3miyA1 VAL 366 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 3miyA1 VAL 366 HG23 0.20 -0.00 -0.13 -0.04 0.95 0.98 3miyA1 GLN 367 H 0.15 0.37 0.27 -0.55 8.47 8.72 3miyA1 GLN 367 HA 0.16 0.11 0.65 -0.75 4.36 4.52 3miyA1 GLN 367 HB2 0.07 0.10 0.07 -0.04 2.15 2.34 3miyA1 GLN 367 HB3 0.08 0.11 -0.07 -0.04 2.02 2.10 3miyA1 GLN 367 HG2 0.06 -0.09 -0.06 -0.04 2.40 2.27 3miyA1 GLN 367 HG3 0.06 -0.03 -0.07 -0.04 2.39 2.31 3miyA1 GLN 367 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.95 3miyA1 GLN 367 HE22 0.05 0.10 -0.02 -0.04 7.69 7.77 3miyA1 GLU 368 H 0.08 0.15 0.17 -0.55 8.60 8.45 3miyA1 GLU 368 HA -0.47 0.10 0.80 -0.75 4.29 3.98 3miyA1 GLU 368 HB2 -0.10 -0.02 0.15 -0.04 2.09 2.08 3miyA1 GLU 368 HB3 -0.05 0.00 0.12 -0.04 1.99 2.02 3miyA1 GLU 368 HG2 -0.16 0.02 0.05 -0.04 2.34 2.22 3miyA1 GLU 368 HG3 -0.51 0.01 0.11 -0.04 2.34 1.91 3miyA1 ILE 369 H -0.12 0.57 0.51 -0.55 8.25 8.66 3miyA1 ILE 369 HA 0.00 0.20 0.93 -0.75 4.18 4.55 3miyA1 ILE 369 HB 0.04 -0.02 0.06 -0.04 1.89 1.93 3miyA1 ILE 369 HG12 0.04 -0.07 -0.16 -0.04 1.49 1.25 3miyA1 ILE 369 HG13 0.02 0.02 -0.23 -0.04 1.21 0.98 3miyA1 ILE 369 HG23 0.07 0.01 -0.18 -0.04 0.93 0.79 3miyA1 ILE 369 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.80 3miyA1 GLY 370 H -0.07 0.29 0.41 -0.55 8.43 8.51 3miyA1 GLY 370 HA2 -0.01 0.20 0.92 -0.51 4.01 4.61 3miyA1 GLY 370 HA3 -0.02 0.02 0.34 -0.51 4.01 3.85 3miyA1 SER 371 H -0.00 0.27 0.25 -0.55 8.46 8.43 3miyA1 SER 371 HA -0.00 0.15 0.85 -0.75 4.49 4.74 3miyA1 SER 371 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 3miyA1 SER 371 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 3miyA1 GLY 372 H 0.01 0.12 0.06 -0.55 8.43 8.07 3miyA1 GLY 372 HA2 0.01 0.06 0.50 -0.51 4.01 4.08 3miyA1 GLY 372 HA3 0.02 0.28 0.45 -0.51 4.01 4.25 3miyA1 GLY 375 HA2 0.00 -0.08 0.06 -0.51 4.01 3.48 3miyA1 GLY 375 HA3 0.02 0.21 0.38 -0.51 4.01 4.12 3miyA1 LEU 376 H 0.07 0.32 0.16 -0.55 8.37 8.38 3miyA1 LEU 376 HA 0.03 0.14 0.73 -0.75 4.35 4.49 3miyA1 LEU 376 HB2 0.13 -0.03 0.04 -0.04 1.64 1.75 3miyA1 LEU 376 HB3 0.00 0.02 0.06 -0.04 1.64 1.67 3miyA1 LEU 376 HG 0.03 -0.01 -0.28 -0.04 1.64 1.34 3miyA1 LEU 376 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.92 3miyA1 LEU 376 HD23 -0.00 -0.01 0.08 -0.04 0.89 0.92 3miyA1 VAL 377 H -0.02 0.31 0.14 -0.55 8.24 8.12 3miyA1 VAL 377 HA 0.13 0.39 1.06 -0.75 4.13 4.95 3miyA1 VAL 377 HB -0.00 -0.14 0.08 -0.04 2.12 2.01 3miyA1 VAL 377 HG13 0.03 0.00 -0.22 -0.04 0.97 0.75 3miyA1 VAL 377 HG23 0.01 0.03 -0.23 -0.04 0.95 0.71 3miyA1 HIS 378 H 0.22 0.75 0.35 -0.55 8.41 9.18 3miyA1 HIS 378 HA 0.10 0.13 1.14 -0.75 4.63 5.26 3miyA1 HIS 378 HB2 0.23 0.03 0.06 -0.04 3.26 3.55 3miyA1 HIS 378 HB3 0.18 0.04 -0.12 -0.04 3.20 3.25 3miyA1 HIS 378 HD2 0.17 -0.05 -0.43 -0.04 6.97 6.62 3miyA1 HIS 378 HE1 0.05 0.02 -0.09 -0.04 7.75 7.68 3miyA1 LEU 379 H 0.11 0.69 0.37 -0.55 8.37 8.99 3miyA1 LEU 379 HA 0.02 0.18 0.92 -0.75 4.35 4.71 3miyA1 LEU 379 HB2 0.09 0.00 0.14 -0.04 1.64 1.83 3miyA1 LEU 379 HB3 0.03 -0.04 0.24 -0.04 1.64 1.84 3miyA1 LEU 379 HG -0.09 0.01 0.01 -0.04 1.64 1.53 3miyA1 LEU 379 HD13 -0.13 -0.01 -0.18 -0.04 0.93 0.57 3miyA1 LEU 379 HD23 -0.66 0.01 0.09 -0.04 0.89 0.28 3miyA1 GLY 380 H -0.23 0.65 0.42 -0.55 8.43 8.73 3miyA1 GLY 380 HA2 -0.10 0.02 0.70 -0.51 4.01 4.12 3miyA1 GLY 380 HA3 -0.20 0.11 0.45 -0.51 4.01 3.86 3miyA1 TYR 381 H 0.04 0.39 0.35 -0.55 8.29 8.52 3miyA1 TYR 381 HA -0.04 0.37 0.92 -0.75 4.56 5.05 3miyA1 TYR 381 HB2 -0.04 -0.06 -0.03 -0.04 3.06 2.89 3miyA1 TYR 381 HB3 -0.05 -0.06 -0.23 -0.04 2.98 2.60 3miyA1 TYR 381 HD2 -0.06 0.01 -0.42 -0.04 7.15 6.64 3miyA1 TYR 381 HE2 -0.08 -0.00 -0.10 -0.04 6.85 6.62 3miyA1 TRP 382 H 0.16 0.65 0.22 -0.55 7.97 8.45 3miyA1 TRP 382 HA -0.07 0.38 1.01 -0.75 4.62 5.18 3miyA1 TRP 382 HB2 -0.18 -0.00 -0.08 -0.04 3.23 2.93 3miyA1 TRP 382 HB3 -0.30 -0.03 0.09 -0.04 3.23 2.95 3miyA1 TRP 382 HD1 -0.06 0.12 -0.12 -0.04 7.22 7.12 3miyA1 TRP 382 HE1 -0.03 -0.07 -0.04 -0.04 10.20 10.02 3miyA1 TRP 382 HE3 -0.65 -0.03 -0.06 -0.04 7.59 6.80 3miyA1 TRP 382 HZ2 -0.00 0.01 -0.05 -0.04 7.44 7.35 3miyA1 TRP 382 HZ3 0.09 0.02 -0.03 -0.04 7.13 7.17 3miyA1 TRP 382 HH2 0.04 0.03 -0.03 -0.04 7.19 7.20 3miyA1 LEU 383 H -0.13 0.68 0.27 -0.55 8.37 8.64 3miyA1 LEU 383 HA -0.27 0.06 0.34 -0.75 4.35 3.73 3miyA1 LEU 383 HB2 -0.65 0.08 0.02 -0.04 1.64 1.05 3miyA1 LEU 383 HB3 -0.44 0.03 0.19 -0.04 1.64 1.37 3miyA1 LEU 383 HG -2.48 -0.07 -0.15 -0.04 1.64 -1.10 3miyA1 LEU 383 HD13 -1.23 0.01 -0.04 -0.04 0.93 -0.36 3miyA1 LEU 383 HD23 -0.39 0.01 0.04 -0.04 0.89 0.50 3miyA1 ASN 384 H -0.05 0.13 -0.38 -0.55 8.53 7.68 3miyA1 ASN 384 HA -0.08 -0.01 0.10 -0.75 4.76 4.01 3miyA1 ASN 384 HB2 -0.10 0.16 -0.07 -0.04 2.88 2.82 3miyA1 ASN 384 HB3 -0.11 -0.00 0.16 -0.04 2.79 2.80 3miyA1 ASN 384 HD21 -0.05 0.01 -0.09 -0.04 7.03 6.86 3miyA1 ASN 384 HD22 -0.07 0.03 -0.16 -0.04 7.74 7.50 3miyA1 LYS 385 H -0.05 0.31 -0.51 -0.55 8.42 7.61 3miyA1 LYS 385 HA -0.05 0.19 0.95 -0.75 4.32 4.64 3miyA1 LYS 385 HB2 -0.14 0.14 -0.13 -0.04 1.87 1.69 3miyA1 LYS 385 HB3 -0.16 -0.03 0.13 -0.04 1.79 1.68 3miyA1 LYS 385 HG2 -0.02 -0.04 -0.20 -0.04 1.46 1.16 3miyA1 LYS 385 HG3 -0.06 -0.00 -0.01 -0.04 1.46 1.35 3miyA1 LYS 385 HD2 -0.11 0.01 -0.01 -0.04 1.69 1.53 3miyA1 LYS 385 HD3 -0.10 -0.02 -0.02 -0.04 1.68 1.50 3miyA1 LYS 385 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 3miyA1 LYS 385 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 3miyA1 ASP 386 H -0.04 0.36 0.21 -0.55 8.40 8.39 3miyA1 ASP 386 HA 0.07 0.09 0.55 -0.75 4.63 4.58 3miyA1 ASP 386 HB2 -0.17 -0.07 0.10 -0.04 2.71 2.53 3miyA1 ASP 386 HB3 -0.05 0.09 0.02 -0.04 2.70 2.72 3miyA1 LYS 387 H 0.05 0.13 0.25 -0.55 8.42 8.31 3miyA1 LYS 387 HA -0.68 0.22 0.78 -0.75 4.32 3.89 3miyA1 LYS 387 HB2 -0.12 0.02 0.20 -0.04 1.87 1.93 3miyA1 LYS 387 HB3 -0.12 -0.07 0.14 -0.04 1.79 1.69 3miyA1 LYS 387 HG2 -1.35 -0.02 -0.01 -0.04 1.46 0.04 3miyA1 LYS 387 HG3 -1.08 0.08 0.11 -0.04 1.46 0.53 3miyA1 LYS 387 HD2 -0.20 0.01 0.03 -0.04 1.69 1.48 3miyA1 LYS 387 HD3 -0.57 -0.05 -0.01 -0.04 1.68 1.01 3miyA1 LYS 387 HE2 -1.03 -0.01 -0.02 -0.04 2.99 1.90 3miyA1 LYS 387 HE3 -0.37 0.02 -0.01 -0.04 2.99 2.58 3miyA1 VAL 388 H -0.34 0.74 0.35 -0.55 8.24 8.44 3miyA1 VAL 388 HA 0.16 0.15 0.85 -0.75 4.13 4.54 3miyA1 VAL 388 HB 0.06 0.09 -0.09 -0.04 2.12 2.14 3miyA1 VAL 388 HG13 -0.01 0.01 -0.36 -0.04 0.97 0.56 3miyA1 VAL 388 HG23 -0.09 -0.02 -0.44 -0.04 0.95 0.35 3miyA1 ALA 389 H 0.21 0.54 -0.04 -0.55 8.40 8.56 3miyA1 ALA 389 HA 0.13 0.28 0.95 -0.75 4.34 4.95 3miyA1 ALA 389 HB3 0.13 -0.01 0.00 -0.04 1.41 1.50 3miyA1 ILE 390 H 0.08 0.79 0.26 -0.55 8.25 8.83 3miyA1 ILE 390 HA 0.11 0.27 0.99 -0.75 4.18 4.79 3miyA1 ILE 390 HB -0.06 -0.06 0.05 -0.04 1.89 1.78 3miyA1 ILE 390 HG12 -0.19 -0.01 -0.24 -0.04 1.49 1.02 3miyA1 ILE 390 HG13 -0.13 -0.05 -0.34 -0.04 1.21 0.65 3miyA1 ILE 390 HG23 0.03 0.01 -0.25 -0.04 0.93 0.67 3miyA1 ILE 390 HD13 -0.81 -0.00 -0.24 -0.04 0.88 -0.22 3miyA1 LYS 391 H 0.26 0.69 0.34 -0.55 8.42 9.16 3miyA1 LYS 391 HA 0.22 0.36 1.11 -0.75 4.32 5.25 3miyA1 LYS 391 HB2 0.21 -0.05 -0.04 -0.04 1.87 1.95 3miyA1 LYS 391 HB3 0.39 -0.11 0.18 -0.04 1.79 2.22 3miyA1 LYS 391 HG2 0.32 0.09 -0.31 -0.04 1.46 1.52 3miyA1 LYS 391 HG3 0.14 0.04 -0.19 -0.04 1.46 1.42 3miyA1 LYS 391 HD2 0.24 -0.08 -0.07 -0.04 1.69 1.74 3miyA1 LYS 391 HD3 0.23 0.06 -0.12 -0.04 1.68 1.81 3miyA1 LYS 391 HE2 -0.02 0.04 -0.13 -0.04 2.99 2.85 3miyA1 LYS 391 HE3 -0.15 -0.05 -0.09 -0.04 2.99 2.65 3miyA1 THR 392 H 0.23 0.48 0.25 -0.55 8.28 8.69 3miyA1 THR 392 HA 0.15 0.15 0.80 -0.75 4.39 4.73 3miyA1 THR 392 HB 0.03 0.11 -0.02 -0.04 4.32 4.39 3miyA1 THR 392 HG23 0.19 -0.00 -0.13 -0.04 1.22 1.23 3miyA1 ILE 393 H -0.27 0.56 0.16 -0.55 8.25 8.16 3miyA1 ILE 393 HA -0.55 0.17 0.34 -0.75 4.18 3.39 3miyA1 ILE 393 HB -1.50 0.04 0.00 -0.04 1.89 0.39 3miyA1 ILE 393 HG12 -0.29 0.00 1.74 -0.04 1.49 2.90 3miyA1 ILE 393 HG13 -0.62 0.07 0.18 -0.04 1.21 0.80 3miyA1 ILE 393 HG23 -0.25 0.01 0.06 -0.04 0.93 0.71 3miyA1 ILE 393 HD13 -0.27 -0.00 -0.49 -0.04 0.88 0.07 3miyA1 SER 399 HA 0.00 -0.06 0.28 -0.75 4.49 3.96 3miyA1 SER 399 HB2 0.01 0.10 0.08 -0.04 3.95 4.10 3miyA1 SER 399 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 3miyA1 GLU 400 H 0.01 0.16 0.13 -0.55 8.60 8.35 3miyA1 GLU 400 HA 0.05 0.14 0.39 -0.75 4.29 4.12 3miyA1 GLU 400 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 3miyA1 GLU 400 HB3 0.04 0.04 0.01 -0.04 1.99 2.03 3miyA1 GLU 400 HG2 -0.05 0.03 0.00 -0.04 2.34 2.28 3miyA1 GLU 400 HG3 -0.02 0.02 0.08 -0.04 2.34 2.37 3miyA1 GLU 401 H 0.03 0.11 -0.03 -0.55 8.60 8.17 3miyA1 GLU 401 HA 0.04 0.10 0.45 -0.75 4.29 4.13 3miyA1 GLU 401 HB2 0.02 0.07 0.01 -0.04 2.09 2.14 3miyA1 GLU 401 HB3 0.02 0.04 0.08 -0.04 1.99 2.08 3miyA1 GLU 401 HG2 0.02 -0.15 0.06 -0.04 2.34 2.23 3miyA1 GLU 401 HG3 0.02 0.07 -0.07 -0.04 2.34 2.32 3miyA1 ASP 402 H 0.05 0.10 -0.32 -0.55 8.40 7.68 3miyA1 ASP 402 HA 0.02 0.08 0.52 -0.75 4.63 4.50 3miyA1 ASP 402 HB2 0.06 0.15 0.04 -0.04 2.71 2.91 3miyA1 ASP 402 HB3 0.04 0.05 -0.02 -0.04 2.70 2.73 3miyA1 PHE 403 H 0.19 0.32 -0.30 -0.55 8.34 8.00 3miyA1 PHE 403 HA -0.01 0.07 0.45 -0.75 4.62 4.37 3miyA1 PHE 403 HB2 -0.00 0.18 0.10 -0.04 3.15 3.39 3miyA1 PHE 403 HB3 -0.01 0.09 0.13 -0.04 3.06 3.23 3miyA1 PHE 403 HD2 0.00 0.01 -0.12 -0.04 7.28 7.12 3miyA1 PHE 403 HE2 0.03 -0.01 -0.23 -0.04 7.38 7.12 3miyA1 PHE 403 HZ 0.07 0.21 -0.17 -0.04 7.32 7.39 3miyA1 ILE 404 H 0.11 0.43 -0.12 -0.55 8.25 8.12 3miyA1 ILE 404 HA -0.10 0.06 0.41 -0.75 4.18 3.80 3miyA1 ILE 404 HB 0.02 0.04 0.10 -0.04 1.89 2.01 3miyA1 ILE 404 HG12 0.06 -0.03 -0.06 -0.04 1.49 1.42 3miyA1 ILE 404 HG13 0.16 0.06 0.02 -0.04 1.21 1.40 3miyA1 ILE 404 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 3miyA1 ILE 404 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.76 3miyA1 GLU 405 H -0.01 0.51 -0.11 -0.55 8.60 8.44 3miyA1 GLU 405 HA -0.04 0.02 0.40 -0.75 4.29 3.92 3miyA1 GLU 405 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 3miyA1 GLU 405 HB3 -0.02 0.05 0.13 -0.04 1.99 2.11 3miyA1 GLU 405 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.24 3miyA1 GLU 405 HG3 -0.03 0.02 -0.21 -0.04 2.34 2.08 3miyA1 GLU 406 H -0.08 0.41 -0.41 -0.55 8.60 7.97 3miyA1 GLU 406 HA -0.10 0.03 0.38 -0.75 4.29 3.84 3miyA1 GLU 406 HB2 -0.10 0.28 0.16 -0.04 2.09 2.39 3miyA1 GLU 406 HB3 -0.23 0.07 0.02 -0.04 1.99 1.81 3miyA1 GLU 406 HG2 -0.16 -0.10 -0.08 -0.04 2.34 1.96 3miyA1 GLU 406 HG3 -0.10 0.00 0.01 -0.04 2.34 2.21 3miyA1 ALA 407 H -0.22 0.34 -0.28 -0.55 8.40 7.69 3miyA1 ALA 407 HA -0.24 -0.01 0.44 -0.75 4.34 3.78 3miyA1 ALA 407 HB3 -0.27 0.04 0.05 -0.04 1.41 1.19 3miyA1 GLU 408 H -0.11 0.46 -0.15 -0.55 8.60 8.25 3miyA1 GLU 408 HA -0.07 0.04 0.35 -0.75 4.29 3.85 3miyA1 GLU 408 HB2 -0.05 0.08 0.15 -0.04 2.09 2.23 3miyA1 GLU 408 HB3 -0.04 -0.02 -0.02 -0.04 1.99 1.88 3miyA1 GLU 408 HG2 -0.06 0.19 -0.07 -0.04 2.34 2.36 3miyA1 GLU 408 HG3 -0.03 -0.08 -0.07 -0.04 2.34 2.11 3miyA1 VAL 409 H -0.06 0.61 -0.13 -0.55 8.24 8.10 3miyA1 VAL 409 HA 0.00 0.03 0.42 -0.75 4.13 3.82 3miyA1 VAL 409 HB -0.05 0.11 0.13 -0.04 2.12 2.26 3miyA1 VAL 409 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 3miyA1 VAL 409 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 3miyA1 MET 410 H -0.11 0.41 -0.19 -0.55 8.47 8.04 3miyA1 MET 410 HA 0.14 0.03 0.34 -0.75 4.52 4.27 3miyA1 MET 410 HB2 -0.20 0.07 0.15 -0.04 2.15 2.12 3miyA1 MET 410 HB3 -0.19 0.00 0.02 -0.04 2.03 1.82 3miyA1 MET 410 HG2 -1.23 -0.07 0.01 -0.04 2.63 1.29 3miyA1 MET 410 HG3 -0.35 0.20 0.06 -0.04 2.56 2.42 3miyA1 MET 410 HE3 -0.52 -0.01 -0.04 -0.04 2.10 1.50 3miyA1 MET 411 H -0.07 0.53 -0.22 -0.55 8.47 8.17 3miyA1 MET 411 HA -0.04 -0.01 0.39 -0.75 4.52 4.10 3miyA1 MET 411 HB2 -0.07 0.13 0.08 -0.04 2.15 2.25 3miyA1 MET 411 HB3 -0.06 -0.03 0.09 -0.04 2.03 1.99 3miyA1 MET 411 HG2 -0.13 -0.07 0.02 -0.04 2.63 2.40 3miyA1 MET 411 HG3 -0.16 0.11 0.01 -0.04 2.56 2.48 3miyA1 MET 411 HE3 -0.11 0.00 -0.26 -0.04 2.10 1.69 3miyA1 LYS 412 H 0.03 0.38 -0.62 -0.55 8.42 7.66 3miyA1 LYS 412 HA 0.03 0.12 0.84 -0.75 4.32 4.56 3miyA1 LYS 412 HB2 0.03 0.13 0.09 -0.04 1.87 2.08 3miyA1 LYS 412 HB3 0.04 -0.09 0.19 -0.04 1.79 1.89 3miyA1 LYS 412 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.38 3miyA1 LYS 412 HG3 -0.00 0.04 -0.20 -0.04 1.46 1.26 3miyA1 LYS 412 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 3miyA1 LYS 412 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 3miyA1 LYS 412 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.89 3miyA1 LYS 412 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.97 3miyA1 LEU 413 H 0.11 0.51 -0.25 -0.55 8.37 8.20 3miyA1 LEU 413 HA 0.26 0.08 0.86 -0.75 4.35 4.80 3miyA1 LEU 413 HB2 0.36 0.07 0.19 -0.04 1.64 2.21 3miyA1 LEU 413 HB3 0.30 -0.10 -0.00 -0.04 1.64 1.80 3miyA1 LEU 413 HG 0.16 0.10 -0.32 -0.04 1.64 1.54 3miyA1 LEU 413 HD13 0.26 -0.04 -0.14 -0.04 0.93 0.97 3miyA1 LEU 413 HD23 0.13 0.00 -0.02 -0.04 0.89 0.96 3miyA1 SER 414 H 0.11 0.19 -0.01 -0.55 8.46 8.20 3miyA1 SER 414 HA -0.06 0.20 0.79 -0.75 4.49 4.66 3miyA1 SER 414 HB2 -0.00 0.06 -0.09 -0.04 3.95 3.88 3miyA1 SER 414 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.98 3miyA1 HIS 415 H -0.16 0.42 0.18 -0.55 8.41 8.30 3miyA1 HIS 415 HA -0.32 0.18 0.66 -0.75 4.63 4.40 3miyA1 HIS 415 HB2 -1.38 0.09 -0.21 -0.04 3.26 1.73 3miyA1 HIS 415 HB3 -0.52 -0.02 -0.03 -0.04 3.20 2.58 3miyA1 HIS 415 HD2 -0.14 0.05 0.04 -0.04 6.97 6.87 3miyA1 HIS 415 HE1 -0.07 0.01 -0.14 -0.04 7.75 7.51 3miyA1 PRO 416 HA -0.13 0.11 0.40 -0.51 4.44 4.31 3miyA1 PRO 416 HB2 -0.22 0.02 0.00 -0.04 2.28 2.04 3miyA1 PRO 416 HB3 -0.14 0.03 0.10 -0.04 2.02 1.97 3miyA1 PRO 416 HG2 -0.30 0.04 0.07 -0.04 2.03 1.79 3miyA1 PRO 416 HG3 -0.22 0.05 0.06 -0.04 2.03 1.88 3miyA1 PRO 416 HD2 -1.55 0.09 0.17 -0.04 3.68 2.35 3miyA1 PRO 416 HD3 -0.50 0.18 0.17 -0.04 3.65 3.45 3miyA1 LYS 417 H 0.42 0.03 -0.46 -0.55 8.42 7.86 3miyA1 LYS 417 HA 0.03 0.26 0.88 -0.75 4.32 4.73 3miyA1 LYS 417 HB2 0.10 -0.12 0.12 -0.04 1.87 1.93 3miyA1 LYS 417 HB3 0.03 0.11 0.24 -0.04 1.79 2.13 3miyA1 LYS 417 HG2 0.12 -0.11 -0.11 -0.04 1.46 1.32 3miyA1 LYS 417 HG3 0.10 0.04 0.12 -0.04 1.46 1.67 3miyA1 LYS 417 HD2 0.02 -0.00 0.08 -0.04 1.69 1.75 3miyA1 LYS 417 HD3 0.01 0.18 -0.18 -0.04 1.68 1.64 3miyA1 LYS 417 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 3miyA1 LYS 417 HE3 -0.03 -0.06 -0.14 -0.04 2.99 2.72 3miyA1 LEU 418 H 0.01 0.59 -0.15 -0.55 8.37 8.27 3miyA1 LEU 418 HA -0.04 0.10 0.93 -0.75 4.35 4.58 3miyA1 LEU 418 HB2 -0.14 0.01 0.15 -0.04 1.64 1.61 3miyA1 LEU 418 HB3 -0.31 0.13 0.05 -0.04 1.64 1.47 3miyA1 LEU 418 HG -0.33 -0.18 -0.18 -0.04 1.64 0.91 3miyA1 LEU 418 HD13 -0.49 0.01 -0.12 -0.04 0.93 0.30 3miyA1 LEU 418 HD23 -0.70 0.03 0.00 -0.04 0.89 0.18 3miyA1 VAL 419 H 0.28 0.54 0.15 -0.55 8.24 8.66 3miyA1 VAL 419 HA 0.08 -0.00 0.30 -0.75 4.13 3.76 3miyA1 VAL 419 HB 0.08 0.02 -0.06 -0.04 2.12 2.11 3miyA1 VAL 419 HG13 0.14 -0.00 -0.04 -0.04 0.97 1.03 3miyA1 VAL 419 HG23 0.06 0.01 -0.01 -0.04 0.95 0.96 3miyA1 GLN 420 H 0.07 0.06 0.20 -0.55 8.47 8.26 3miyA1 GLN 420 HA 0.04 0.30 0.95 -0.75 4.36 4.89 3miyA1 GLN 420 HB2 -0.08 -0.11 0.05 -0.04 2.15 1.96 3miyA1 GLN 420 HB3 -0.10 0.07 0.07 -0.04 2.02 2.01 3miyA1 GLN 420 HG2 0.00 0.17 -0.09 -0.04 2.40 2.44 3miyA1 GLN 420 HG3 -0.01 0.03 -0.05 -0.04 2.39 2.32 3miyA1 GLN 420 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.81 3miyA1 GLN 420 HE22 -0.06 -0.05 -0.02 -0.04 7.69 7.52 3miyA1 LEU 421 H -0.14 0.27 0.17 -0.55 8.37 8.12 3miyA1 LEU 421 HA -0.28 0.06 1.08 -0.75 4.35 4.45 3miyA1 LEU 421 HB2 -0.27 0.04 0.06 -0.04 1.64 1.42 3miyA1 LEU 421 HB3 -0.40 -0.00 0.07 -0.04 1.64 1.26 3miyA1 LEU 421 HG -1.40 -0.02 -0.16 -0.04 1.64 0.02 3miyA1 LEU 421 HD13 -0.20 -0.01 -0.16 -0.04 0.93 0.52 3miyA1 LEU 421 HD23 -0.59 0.01 -0.04 -0.04 0.89 0.23 3miyA1 TYR 422 H -0.13 0.52 0.26 -0.55 8.29 8.39 3miyA1 TYR 422 HA -0.18 0.13 0.79 -0.75 4.56 4.54 3miyA1 TYR 422 HB2 -0.41 0.02 -0.05 -0.04 3.06 2.58 3miyA1 TYR 422 HB3 -0.91 -0.04 -0.08 -0.04 2.98 1.92 3miyA1 TYR 422 HD2 0.07 0.03 -0.19 -0.04 7.15 7.02 3miyA1 TYR 422 HE2 0.16 0.00 -0.02 -0.04 6.85 6.95 3miyA1 GLY 423 H -0.29 0.35 0.22 -0.55 8.43 8.17 3miyA1 GLY 423 HA2 -0.20 0.05 0.24 -0.51 4.01 3.59 3miyA1 GLY 423 HA3 -0.27 0.19 0.60 -0.51 4.01 4.02 3miyA1 VAL 424 H -0.15 0.58 0.30 -0.55 8.24 8.43 3miyA1 VAL 424 HA -0.13 0.17 1.07 -0.75 4.13 4.48 3miyA1 VAL 424 HB -0.07 -0.01 0.06 -0.04 2.12 2.06 3miyA1 VAL 424 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.74 3miyA1 VAL 424 HG23 -0.16 0.01 -0.18 -0.04 0.95 0.59 3miyA1 CYS 425 H -0.02 0.73 0.28 -0.55 8.50 8.94 3miyA1 CYS 425 HA -0.00 0.25 1.03 -0.75 4.58 5.10 3miyA1 CYS 425 HB2 -0.01 -0.03 -0.09 -0.04 2.97 2.80 3miyA1 CYS 425 HB3 0.06 -0.00 0.18 -0.04 2.97 3.16 3miyA1 LEU 426 H 0.02 0.17 0.17 -0.55 8.37 8.18 3miyA1 LEU 426 HA 0.04 0.16 0.57 -0.75 4.35 4.36 3miyA1 LEU 426 HB2 0.02 0.00 0.02 -0.04 1.64 1.64 3miyA1 LEU 426 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 3miyA1 LEU 426 HG 0.00 -0.03 -0.24 -0.04 1.64 1.33 3miyA1 LEU 426 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 3miyA1 LEU 426 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 3miyA1 GLU 427 H 0.03 0.06 0.06 -0.55 8.60 8.19 3miyA1 GLU 427 HA 0.02 0.06 0.17 -0.75 4.29 3.78 3miyA1 GLU 427 HB2 0.03 -0.04 0.14 -0.04 2.09 2.18 3miyA1 GLU 427 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 3miyA1 GLU 427 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 3miyA1 GLU 427 HG3 0.02 0.00 0.05 -0.04 2.34 2.36 3miyA1 GLN 428 H 0.03 0.12 -0.25 -0.55 8.47 7.82 3miyA1 GLN 428 HA 0.00 0.17 1.01 -0.75 4.36 4.79 3miyA1 GLN 428 HB2 0.01 -0.07 -0.16 -0.04 2.15 1.89 3miyA1 GLN 428 HB3 0.01 -0.01 -0.05 -0.04 2.02 1.93 3miyA1 GLN 428 HG2 -0.02 0.17 -0.21 -0.04 2.40 2.30 3miyA1 GLN 428 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.34 3miyA1 GLN 428 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.86 3miyA1 GLN 428 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 3miyA1 ALA 429 H -0.01 0.12 0.11 -0.55 8.40 8.07 3miyA1 ALA 429 HA -0.02 -0.08 0.50 -0.75 4.34 3.98 3miyA1 ALA 429 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 3miyA1 PRO 430 HA -0.05 -0.10 0.46 -0.51 4.44 4.24 3miyA1 PRO 430 HB2 -0.08 0.10 0.02 -0.04 2.28 2.28 3miyA1 PRO 430 HB3 -0.07 0.00 0.11 -0.04 2.02 2.03 3miyA1 PRO 430 HG2 -0.06 0.01 0.08 -0.04 2.03 2.02 3miyA1 PRO 430 HG3 -0.06 0.03 0.07 -0.04 2.03 2.03 3miyA1 PRO 430 HD2 -0.08 0.08 0.24 -0.04 3.68 3.89 3miyA1 PRO 430 HD3 -0.06 0.07 0.19 -0.04 3.65 3.81 3miyA1 ILE 431 H -0.04 -0.02 0.15 -0.55 8.25 7.79 3miyA1 ILE 431 HA 0.05 0.25 0.53 -0.75 4.18 4.25 3miyA1 ILE 431 HB 0.13 0.06 0.07 -0.04 1.89 2.11 3miyA1 ILE 431 HG12 -0.05 -0.09 0.09 -0.04 1.49 1.41 3miyA1 ILE 431 HG13 -0.10 -0.02 -0.06 -0.04 1.21 0.98 3miyA1 ILE 431 HG23 0.03 -0.03 0.01 -0.04 0.93 0.91 3miyA1 ILE 431 HD13 0.17 -0.01 -0.02 -0.04 0.88 0.97 3miyA1 CYS 432 H 0.13 0.45 0.35 -0.55 8.50 8.89 3miyA1 CYS 432 HA 0.37 0.24 0.97 -0.75 4.58 5.41 3miyA1 CYS 432 HB2 0.22 0.01 -0.25 -0.04 2.97 2.92 3miyA1 CYS 432 HB3 0.19 0.06 -0.25 -0.04 2.97 2.93 3miyA1 LEU 433 H 0.27 0.74 0.35 -0.55 8.37 9.19 3miyA1 LEU 433 HA -0.14 0.14 1.03 -0.75 4.35 4.62 3miyA1 LEU 433 HB2 0.05 0.06 0.19 -0.04 1.64 1.90 3miyA1 LEU 433 HB3 -0.46 -0.00 -0.03 -0.04 1.64 1.10 3miyA1 LEU 433 HG -0.43 0.01 0.02 -0.04 1.64 1.20 3miyA1 LEU 433 HD13 -0.40 0.02 -0.17 -0.04 0.93 0.33 3miyA1 LEU 433 HD23 -0.46 0.01 -0.04 -0.04 0.89 0.36 3miyA1 VAL 434 H -0.29 0.70 0.31 -0.55 8.24 8.41 3miyA1 VAL 434 HA -0.04 0.18 0.94 -0.75 4.13 4.46 3miyA1 VAL 434 HB -0.32 -0.08 0.05 -0.04 2.12 1.73 3miyA1 VAL 434 HG13 -0.21 -0.00 -0.23 -0.04 0.97 0.49 3miyA1 VAL 434 HG23 -0.20 0.00 -0.31 -0.04 0.95 0.40 3miyA1 PHE 435 H 0.22 0.72 0.30 -0.55 8.34 9.02 3miyA1 PHE 435 HA -0.03 0.08 0.98 -0.75 4.62 4.90 3miyA1 PHE 435 HB2 0.01 0.09 0.15 -0.04 3.15 3.36 3miyA1 PHE 435 HB3 -0.01 0.12 0.11 -0.04 3.06 3.24 3miyA1 PHE 435 HD2 -0.04 0.11 -0.12 -0.04 7.28 7.18 3miyA1 PHE 435 HE2 -0.13 0.01 -0.10 -0.04 7.38 7.11 3miyA1 PHE 435 HZ -0.19 -0.00 -0.08 -0.04 7.32 7.00 3miyA1 GLU 436 H 0.12 0.60 0.30 -0.55 8.60 9.08 3miyA1 GLU 436 HA 0.34 0.09 0.63 -0.75 4.29 4.60 3miyA1 GLU 436 HB2 0.09 0.03 0.07 -0.04 2.09 2.24 3miyA1 GLU 436 HB3 -0.07 0.02 0.08 -0.04 1.99 1.98 3miyA1 GLU 436 HG2 0.08 0.12 0.19 -0.04 2.34 2.69 3miyA1 GLU 436 HG3 0.05 -0.03 -0.27 -0.04 2.34 2.05 3miyA1 PHE 437 H 0.30 0.27 0.17 -0.55 8.34 8.52 3miyA1 PHE 437 HA 0.01 0.07 0.53 -0.75 4.62 4.48 3miyA1 PHE 437 HB2 -0.02 0.01 -0.50 -0.04 3.15 2.60 3miyA1 PHE 437 HB3 0.00 0.00 -0.00 -0.04 3.06 3.02 3miyA1 PHE 437 HD2 -0.04 -0.01 -0.22 -0.04 7.28 6.97 3miyA1 PHE 437 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 3miyA1 PHE 437 HZ -0.04 0.06 -0.06 -0.04 7.32 7.24 3miyA1 MET 438 H -0.53 0.22 0.03 -0.55 8.47 7.64 3miyA1 MET 438 HA -0.23 0.07 0.82 -0.75 4.52 4.42 3miyA1 MET 438 HB2 -0.24 -0.02 0.06 -0.04 2.15 1.91 3miyA1 MET 438 HB3 -0.18 0.09 -0.30 -0.04 2.03 1.59 3miyA1 MET 438 HG2 -0.09 0.07 -0.39 -0.04 2.63 2.18 3miyA1 MET 438 HG3 -0.09 -0.00 -0.20 -0.04 2.56 2.22 3miyA1 MET 438 HE3 -0.05 -0.01 -0.37 -0.04 2.10 1.63 3miyA1 GLU 439 H -0.29 0.10 0.08 -0.55 8.60 7.94 3miyA1 GLU 439 HA -0.55 0.04 0.08 -0.75 4.29 3.10 3miyA1 GLU 439 HB2 -0.21 0.04 0.02 -0.04 2.09 1.90 3miyA1 GLU 439 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.96 3miyA1 GLU 439 HG2 -0.23 -0.16 -0.10 -0.04 2.34 1.81 3miyA1 GLU 439 HG3 -0.80 0.11 -0.18 -0.04 2.34 1.43 3miyA1 HIS 440 H -0.25 0.45 -0.11 -0.55 8.41 7.96 3miyA1 HIS 440 HA -0.05 0.17 0.83 -0.75 4.63 4.82 3miyA1 HIS 440 HB2 -0.46 0.03 -0.09 -0.04 3.26 2.70 3miyA1 HIS 440 HB3 -0.51 -0.02 0.10 -0.04 3.20 2.72 3miyA1 HIS 440 HD2 -0.20 0.23 -0.08 -0.04 6.97 6.88 3miyA1 HIS 440 HE1 0.08 0.00 -0.06 -0.04 7.75 7.73 3miyA1 GLY 441 H -0.22 0.48 -0.14 -0.55 8.43 8.01 3miyA1 GLY 441 HA2 -0.13 0.03 0.32 -0.51 4.01 3.72 3miyA1 GLY 441 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 3miyA1 CYS 442 H -0.00 0.09 0.21 -0.55 8.50 8.25 3miyA1 CYS 442 HA -0.02 0.30 0.65 -0.75 4.58 4.75 3miyA1 CYS 442 HB2 0.02 -0.12 0.20 -0.04 2.97 3.03 3miyA1 CYS 442 HB3 0.01 -0.03 0.18 -0.04 2.97 3.08 3miyA1 LEU 443 H 0.00 0.73 0.25 -0.55 8.37 8.81 3miyA1 LEU 443 HA 0.09 0.08 0.31 -0.75 4.35 4.07 3miyA1 LEU 443 HB2 0.00 0.01 -0.13 -0.04 1.64 1.48 3miyA1 LEU 443 HB3 0.02 0.20 0.19 -0.04 1.64 2.01 3miyA1 LEU 443 HG 0.01 -0.04 -0.25 -0.04 1.64 1.31 3miyA1 LEU 443 HD13 0.01 0.00 -0.08 -0.04 0.93 0.83 3miyA1 LEU 443 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.74 3miyA1 SER 444 H 0.04 0.28 -0.30 -0.55 8.46 7.94 3miyA1 SER 444 HA 0.07 0.06 0.30 -0.75 4.49 4.17 3miyA1 SER 444 HB2 0.09 0.11 -0.07 -0.04 3.95 4.04 3miyA1 SER 444 HB3 0.08 -0.15 -0.11 -0.04 3.93 3.70 3miyA1 ASP 445 H 0.07 0.08 -0.34 -0.55 8.40 7.66 3miyA1 ASP 445 HA 0.06 0.07 0.43 -0.75 4.63 4.44 3miyA1 ASP 445 HB2 0.08 0.11 0.14 -0.04 2.71 2.99 3miyA1 ASP 445 HB3 0.07 0.03 0.01 -0.04 2.70 2.77 3miyA1 TYR 446 H 0.20 0.58 -0.07 -0.55 8.29 8.44 3miyA1 TYR 446 HA 0.05 0.01 0.40 -0.75 4.56 4.26 3miyA1 TYR 446 HB2 0.05 0.27 0.04 -0.04 3.06 3.38 3miyA1 TYR 446 HB3 0.04 -0.00 0.07 -0.04 2.98 3.04 3miyA1 TYR 446 HD2 0.05 0.03 -0.07 -0.04 7.15 7.12 3miyA1 TYR 446 HE2 -0.11 -0.02 -0.07 -0.04 6.85 6.62 3miyA1 LEU 447 H 0.12 0.66 -0.18 -0.55 8.37 8.43 3miyA1 LEU 447 HA 0.11 -0.03 0.32 -0.75 4.35 4.01 3miyA1 LEU 447 HB2 0.01 0.11 -0.04 -0.04 1.64 1.68 3miyA1 LEU 447 HB3 -0.06 -0.10 -0.38 -0.04 1.64 1.06 3miyA1 LEU 447 HG -0.03 0.09 -0.05 -0.04 1.64 1.61 3miyA1 LEU 447 HD13 -0.05 -0.01 -0.22 -0.04 0.93 0.60 3miyA1 LEU 447 HD23 -0.48 0.00 0.01 -0.04 0.89 0.38 3miyA1 ARG 448 H 0.04 0.32 -0.25 -0.55 8.46 8.02 3miyA1 ARG 448 HA 0.02 0.18 0.51 -0.75 4.34 4.30 3miyA1 ARG 448 HB2 0.04 0.06 0.19 -0.04 1.90 2.15 3miyA1 ARG 448 HB3 0.03 -0.08 0.04 -0.04 1.80 1.75 3miyA1 ARG 448 HG2 0.04 -0.02 0.07 -0.04 1.67 1.72 3miyA1 ARG 448 HG3 0.04 -0.02 0.15 -0.04 1.67 1.80 3miyA1 ARG 448 HD2 0.06 -0.06 -0.01 -0.04 3.22 3.17 3miyA1 ARG 448 HD3 0.06 -0.10 0.02 -0.04 3.22 3.15 3miyA1 THR 449 H -0.01 0.49 -0.06 -0.55 8.28 8.16 3miyA1 THR 449 HA -0.03 0.05 0.51 -0.75 4.39 4.18 3miyA1 THR 449 HB -0.02 -0.06 0.06 -0.04 4.32 4.27 3miyA1 THR 449 HG23 0.03 0.04 0.04 -0.04 1.22 1.28 3miyA1 GLN 450 H -0.18 0.50 -0.20 -0.55 8.47 8.04 3miyA1 GLN 450 HA -0.30 0.13 0.65 -0.75 4.36 4.08 3miyA1 GLN 450 HB2 -0.76 0.06 0.06 -0.04 2.15 1.47 3miyA1 GLN 450 HB3 -0.89 -0.03 0.00 -0.04 2.02 1.06 3miyA1 GLN 450 HG2 -0.79 -0.06 -0.03 -0.04 2.40 1.48 3miyA1 GLN 450 HG3 -0.64 -0.06 0.08 -0.04 2.39 1.72 3miyA1 GLN 450 HE21 -0.10 -0.02 -0.02 -0.04 6.97 6.78 3miyA1 GLN 450 HE22 -0.21 -0.03 -0.02 -0.04 7.69 7.38 3miyA1 ARG 451 H -0.07 0.25 -0.54 -0.55 8.46 7.55 3miyA1 ARG 451 HA 0.07 -0.09 0.46 -0.75 4.34 4.02 3miyA1 ARG 451 HB2 0.01 0.24 0.25 -0.04 1.90 2.37 3miyA1 ARG 451 HB3 -0.02 -0.01 0.11 -0.04 1.80 1.84 3miyA1 ARG 451 HG2 -0.01 -0.09 -0.10 -0.04 1.67 1.43 3miyA1 ARG 451 HG3 0.02 -0.04 0.11 -0.04 1.67 1.72 3miyA1 ARG 451 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.18 3miyA1 ARG 451 HD3 -0.01 -0.10 0.01 -0.04 3.22 3.08 3miyA1 GLY 452 H 0.01 0.08 0.22 -0.55 8.43 8.19 3miyA1 GLY 452 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 3miyA1 GLY 452 HA3 -0.06 0.18 0.68 -0.51 4.01 4.30 3miyA1 LEU 453 H -0.32 0.52 -0.05 -0.55 8.37 7.97 3miyA1 LEU 453 HA -0.16 0.15 0.81 -0.75 4.35 4.40 3miyA1 LEU 453 HB2 -0.56 0.23 0.08 -0.04 1.64 1.36 3miyA1 LEU 453 HB3 -0.30 -0.11 0.13 -0.04 1.64 1.32 3miyA1 LEU 453 HG -0.19 0.06 -0.23 -0.04 1.64 1.25 3miyA1 LEU 453 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.67 3miyA1 LEU 453 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 3miyA1 PHE 454 H -0.08 0.03 -0.05 -0.55 8.34 7.69 3miyA1 PHE 454 HA -0.06 0.10 0.68 -0.75 4.62 4.59 3miyA1 PHE 454 HB2 -0.09 -0.03 0.07 -0.04 3.15 3.06 3miyA1 PHE 454 HB3 -0.10 0.01 -0.09 -0.04 3.06 2.85 3miyA1 PHE 454 HD2 -0.09 -0.05 -0.04 -0.04 7.28 7.05 3miyA1 PHE 454 HE2 -0.10 0.10 -0.10 -0.04 7.38 7.24 3miyA1 PHE 454 HZ -0.58 0.04 -0.20 -0.04 7.32 6.55 3miyA1 ALA 455 H 0.10 0.16 0.20 -0.55 8.40 8.31 3miyA1 ALA 455 HA 0.05 0.21 0.81 -0.75 4.34 4.65 3miyA1 ALA 455 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 3miyA1 ALA 456 H 0.06 0.23 0.16 -0.55 8.40 8.31 3miyA1 ALA 456 HA 0.07 0.11 0.39 -0.75 4.34 4.16 3miyA1 ALA 456 HB3 0.15 0.04 0.17 -0.04 1.41 1.72 3miyA1 GLU 457 H 0.05 0.09 -0.20 -0.55 8.60 8.00 3miyA1 GLU 457 HA 0.06 0.10 0.40 -0.75 4.29 4.09 3miyA1 GLU 457 HB2 0.03 -0.03 0.05 -0.04 2.09 2.11 3miyA1 GLU 457 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 3miyA1 GLU 457 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 3miyA1 GLU 457 HG3 0.04 0.07 0.05 -0.04 2.34 2.46 3miyA1 THR 458 H 0.03 0.17 -0.23 -0.55 8.28 7.69 3miyA1 THR 458 HA 0.01 0.08 0.48 -0.75 4.39 4.21 3miyA1 THR 458 HB 0.10 0.11 0.13 -0.04 4.32 4.62 3miyA1 THR 458 HG23 0.12 0.02 -0.05 -0.04 1.22 1.27 3miyA1 LEU 459 H -0.14 0.38 -0.16 -0.55 8.37 7.91 3miyA1 LEU 459 HA -0.42 0.05 0.42 -0.75 4.35 3.65 3miyA1 LEU 459 HB2 -0.73 0.10 0.08 -0.04 1.64 1.05 3miyA1 LEU 459 HB3 -1.22 -0.04 -0.12 -0.04 1.64 0.22 3miyA1 LEU 459 HG -0.25 0.04 -0.09 -0.04 1.64 1.30 3miyA1 LEU 459 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.55 3miyA1 LEU 459 HD23 -0.78 0.04 -0.07 -0.04 0.89 0.04 3miyA1 LEU 460 H -0.07 0.60 -0.09 -0.55 8.37 8.27 3miyA1 LEU 460 HA 0.17 0.01 0.48 -0.75 4.35 4.25 3miyA1 LEU 460 HB2 0.29 0.02 0.10 -0.04 1.64 2.01 3miyA1 LEU 460 HB3 0.10 0.11 0.13 -0.04 1.64 1.93 3miyA1 LEU 460 HG 0.10 -0.01 -0.15 -0.04 1.64 1.54 3miyA1 LEU 460 HD13 0.19 -0.02 0.06 -0.04 0.93 1.11 3miyA1 LEU 460 HD23 0.09 0.02 -0.03 -0.04 0.89 0.92 3miyA1 GLY 461 H -0.01 0.51 -0.19 -0.55 8.43 8.20 3miyA1 GLY 461 HA2 0.03 -0.02 0.42 -0.51 4.01 3.93 3miyA1 GLY 461 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 3miyA1 MET 462 H -0.08 0.49 -0.23 -0.55 8.47 8.11 3miyA1 MET 462 HA -0.02 0.02 0.49 -0.75 4.52 4.26 3miyA1 MET 462 HB2 -0.18 0.20 0.17 -0.04 2.15 2.30 3miyA1 MET 462 HB3 -0.09 -0.09 -0.02 -0.04 2.03 1.79 3miyA1 MET 462 HG2 -0.05 0.03 0.03 -0.04 2.63 2.59 3miyA1 MET 462 HG3 -0.09 0.20 0.07 -0.04 2.56 2.70 3miyA1 MET 462 HE3 0.08 0.00 -0.09 -0.04 2.10 2.05 3miyA1 CYS 463 H -0.03 0.46 -0.15 -0.55 8.50 8.23 3miyA1 CYS 463 HA 0.10 -0.01 0.44 -0.75 4.58 4.35 3miyA1 CYS 463 HB2 0.15 0.16 0.17 -0.04 2.97 3.41 3miyA1 CYS 463 HB3 0.21 -0.06 0.01 -0.04 2.97 3.10 3miyA1 LEU 464 H 0.09 0.59 -0.14 -0.55 8.37 8.37 3miyA1 LEU 464 HA 0.12 -0.02 0.45 -0.75 4.35 4.14 3miyA1 LEU 464 HB2 0.06 0.14 0.18 -0.04 1.64 1.98 3miyA1 LEU 464 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.59 3miyA1 LEU 464 HG 0.09 0.03 -0.04 -0.04 1.64 1.68 3miyA1 LEU 464 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.80 3miyA1 LEU 464 HD23 0.06 -0.04 -0.05 -0.04 0.89 0.81 3miyA1 ASP 465 H 0.05 0.62 -0.07 -0.55 8.40 8.46 3miyA1 ASP 465 HA 0.04 -0.02 0.48 -0.75 4.63 4.38 3miyA1 ASP 465 HB2 0.03 0.15 0.28 -0.04 2.71 3.12 3miyA1 ASP 465 HB3 0.02 0.22 0.14 -0.04 2.70 3.04 3miyA1 VAL 466 H 0.10 0.50 -0.14 -0.55 8.24 8.15 3miyA1 VAL 466 HA 0.03 0.03 0.38 -0.75 4.13 3.81 3miyA1 VAL 466 HB 0.34 0.12 0.12 -0.04 2.12 2.66 3miyA1 VAL 466 HG13 0.21 -0.03 -0.13 -0.04 0.97 0.98 3miyA1 VAL 466 HG23 0.06 0.04 -0.05 -0.04 0.95 0.96 3miyA1 CYS 467 H 0.17 0.70 -0.11 -0.55 8.50 8.71 3miyA1 CYS 467 HA -0.36 -0.06 0.35 -0.75 4.58 3.75 3miyA1 CYS 467 HB2 -0.00 0.14 0.09 -0.04 2.97 3.15 3miyA1 CYS 467 HB3 0.00 0.09 0.09 -0.04 2.97 3.11 3miyA1 GLU 468 H -0.01 0.67 -0.20 -0.55 8.60 8.52 3miyA1 GLU 468 HA -0.04 -0.02 0.49 -0.75 4.29 3.96 3miyA1 GLU 468 HB2 0.06 0.23 0.23 -0.04 2.09 2.58 3miyA1 GLU 468 HB3 0.18 -0.09 0.01 -0.04 1.99 2.05 3miyA1 GLU 468 HG2 0.05 -0.08 0.03 -0.04 2.34 2.31 3miyA1 GLU 468 HG3 0.03 0.16 0.07 -0.04 2.34 2.56 3miyA1 GLY 469 H -0.12 0.58 -0.01 -0.55 8.43 8.33 3miyA1 GLY 469 HA2 -0.63 -0.05 0.35 -0.51 4.01 3.17 3miyA1 GLY 469 HA3 -0.24 0.17 0.30 -0.51 4.01 3.73 3miyA1 MET 470 H -0.32 0.66 -0.13 -0.55 8.47 8.13 3miyA1 MET 470 HA -0.42 0.02 0.41 -0.75 4.52 3.77 3miyA1 MET 470 HB2 -0.99 0.10 0.11 -0.04 2.15 1.33 3miyA1 MET 470 HB3 -2.35 -0.11 0.01 -0.04 2.03 -0.46 3miyA1 MET 470 HG2 -0.27 0.19 -0.01 -0.04 2.63 2.50 3miyA1 MET 470 HG3 -0.45 -0.04 -0.05 -0.04 2.56 1.98 3miyA1 MET 470 HE3 -0.17 -0.03 0.05 -0.04 2.10 1.91 3miyA1 ALA 471 H -0.28 0.70 -0.14 -0.55 8.40 8.13 3miyA1 ALA 471 HA -0.02 -0.15 0.51 -0.75 4.34 3.93 3miyA1 ALA 471 HB3 -0.03 0.04 -0.00 -0.04 1.41 1.38 3miyA1 TYR 472 H -0.17 0.51 -0.19 -0.55 8.29 7.89 3miyA1 TYR 472 HA -0.11 0.02 0.50 -0.75 4.56 4.21 3miyA1 TYR 472 HB2 -0.38 -0.02 0.10 -0.04 3.06 2.72 3miyA1 TYR 472 HB3 -0.50 0.18 0.16 -0.04 2.98 2.78 3miyA1 TYR 472 HD2 -0.08 0.00 -0.13 -0.04 7.15 6.90 3miyA1 TYR 472 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.74 3miyA1 LEU 473 H -0.12 0.48 -0.09 -0.55 8.37 8.09 3miyA1 LEU 473 HA -0.12 0.07 0.40 -0.75 4.35 3.95 3miyA1 LEU 473 HB2 -0.15 0.01 0.16 -0.04 1.64 1.61 3miyA1 LEU 473 HB3 -0.05 0.10 0.00 -0.04 1.64 1.65 3miyA1 LEU 473 HG -0.22 0.14 0.01 -0.04 1.64 1.54 3miyA1 LEU 473 HD13 -0.17 -0.03 -0.10 -0.04 0.93 0.59 3miyA1 LEU 473 HD23 -0.20 0.01 -0.07 -0.04 0.89 0.59 3miyA1 GLU 474 H -0.11 0.62 -0.09 -0.55 8.60 8.47 3miyA1 GLU 474 HA 0.04 -0.03 0.48 -0.75 4.29 4.02 3miyA1 GLU 474 HB2 0.17 0.04 0.21 -0.04 2.09 2.46 3miyA1 GLU 474 HB3 0.03 0.16 0.24 -0.04 1.99 2.38 3miyA1 GLU 474 HG2 0.05 0.08 -0.12 -0.04 2.34 2.30 3miyA1 GLU 474 HG3 0.11 -0.08 0.10 -0.04 2.34 2.43 3miyA1 GLU 475 H -0.10 0.52 -0.18 -0.55 8.60 8.29 3miyA1 GLU 475 HA -0.06 -0.03 0.43 -0.75 4.29 3.88 3miyA1 GLU 475 HB2 -0.09 0.04 0.18 -0.04 2.09 2.18 3miyA1 GLU 475 HB3 -0.22 0.15 0.12 -0.04 1.99 2.00 3miyA1 GLU 475 HG2 -0.05 -0.06 0.10 -0.04 2.34 2.29 3miyA1 GLU 475 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 3miyA1 ALA 476 H -0.23 0.37 -0.32 -0.55 8.40 7.68 3miyA1 ALA 476 HA -0.14 0.05 0.47 -0.75 4.34 3.96 3miyA1 ALA 476 HB3 -0.25 -0.00 0.10 -0.04 1.41 1.22 3miyA1 SER 477 H -0.05 0.34 -0.71 -0.55 8.46 7.50 3miyA1 SER 477 HA -0.00 -0.03 0.28 -0.75 4.49 3.99 3miyA1 SER 477 HB2 -0.02 0.16 0.06 -0.04 3.95 4.11 3miyA1 SER 477 HB3 0.00 -0.11 0.20 -0.04 3.93 3.98 3miyA1 VAL 478 H -0.02 0.64 -0.11 -0.55 8.24 8.20 3miyA1 VAL 478 HA 0.02 0.15 0.84 -0.75 4.13 4.39 3miyA1 VAL 478 HB 0.00 -0.07 0.05 -0.04 2.12 2.06 3miyA1 VAL 478 HG13 0.09 -0.03 -0.26 -0.04 0.97 0.73 3miyA1 VAL 478 HG23 0.03 0.04 -0.18 -0.04 0.95 0.79 3miyA1 ILE 479 H 0.04 0.24 0.01 -0.55 8.25 7.99 3miyA1 ILE 479 HA 0.13 0.03 0.72 -0.75 4.18 4.30 3miyA1 ILE 479 HB 0.05 0.10 -0.04 -0.04 1.89 1.96 3miyA1 ILE 479 HG12 0.11 -0.15 -0.27 -0.04 1.49 1.14 3miyA1 ILE 479 HG13 0.06 0.09 -0.17 -0.04 1.21 1.15 3miyA1 ILE 479 HG23 0.19 -0.04 -0.16 -0.04 0.93 0.88 3miyA1 ILE 479 HD13 0.09 0.00 -0.19 -0.04 0.88 0.75 3miyA1 HIS 480 H 0.23 0.05 0.10 -0.55 8.41 8.25 3miyA1 HIS 480 HA 0.09 0.25 0.48 -0.75 4.63 4.69 3miyA1 HIS 480 HB2 0.07 0.06 0.07 -0.04 3.26 3.43 3miyA1 HIS 480 HB3 0.13 -0.18 0.12 -0.04 3.20 3.22 3miyA1 HIS 480 HD2 0.11 -0.04 -0.11 -0.04 6.97 6.89 3miyA1 HIS 480 HE1 0.02 0.08 -0.13 -0.04 7.75 7.67 3miyA1 ARG 481 H 0.28 -0.01 0.01 -0.55 8.46 8.19 3miyA1 ARG 481 HA 0.29 -0.06 0.29 -0.75 4.34 4.11 3miyA1 ARG 481 HB2 -0.01 0.34 0.27 -0.04 1.90 2.46 3miyA1 ARG 481 HB3 -0.09 -0.02 0.15 -0.04 1.80 1.80 3miyA1 ARG 481 HG2 -0.12 -0.14 -0.13 -0.04 1.67 1.24 3miyA1 ARG 481 HG3 -0.06 0.13 -0.57 -0.04 1.67 1.13 3miyA1 ARG 481 HD2 -0.27 0.08 -0.08 -0.04 3.22 2.91 3miyA1 ARG 481 HD3 -0.96 -0.03 -0.04 -0.04 3.22 2.15 3miyA1 ASP 482 H 0.62 0.10 -0.84 -0.55 8.40 7.73 3miyA1 ASP 482 HA 0.13 0.17 0.32 -0.75 4.63 4.50 3miyA1 ASP 482 HB2 0.11 0.05 6.12 -0.04 2.71 8.95 3miyA1 ASP 482 HB3 0.20 0.08 0.15 -0.04 2.70 3.10 3miyA1 LEU 483 H 0.08 0.04 -0.16 -0.55 8.37 7.78 3miyA1 LEU 483 HA -0.52 0.14 0.48 -0.75 4.35 3.69 3miyA1 LEU 483 HB2 -0.23 -0.06 0.05 -0.04 1.64 1.35 3miyA1 LEU 483 HB3 0.13 -0.00 0.08 -0.04 1.64 1.80 3miyA1 LEU 483 HG 0.12 0.01 -0.36 -0.04 1.64 1.37 3miyA1 LEU 483 HD13 -0.11 0.01 -0.05 -0.04 0.93 0.73 3miyA1 LEU 483 HD23 0.32 0.01 -0.07 -0.04 0.89 1.11 3miyA1 ALA 484 H -0.17 0.36 0.21 -0.55 8.40 8.25 3miyA1 ALA 484 HA -0.01 0.14 0.46 -0.75 4.34 4.18 3miyA1 ALA 484 HB3 -0.95 0.04 -0.11 -0.04 1.41 0.35 3miyA1 ALA 485 H 0.15 0.25 0.12 -0.55 8.40 8.37 3miyA1 ALA 485 HA 0.03 0.12 0.36 -0.75 4.34 4.10 3miyA1 ALA 485 HB3 0.10 0.04 0.02 -0.04 1.41 1.53 3miyA1 ARG 486 H -0.08 0.12 -0.22 -0.55 8.46 7.73 3miyA1 ARG 486 HA -0.01 -0.04 0.50 -0.75 4.34 4.04 3miyA1 ARG 486 HB2 -0.04 0.05 0.11 -0.04 1.90 1.98 3miyA1 ARG 486 HB3 -0.06 -0.02 0.08 -0.04 1.80 1.75 3miyA1 ARG 486 HG2 -0.24 -0.07 -0.11 -0.04 1.67 1.21 3miyA1 ARG 486 HG3 -0.11 0.09 -0.27 -0.04 1.67 1.34 3miyA1 ARG 486 HD2 -0.13 0.06 -0.04 -0.04 3.22 3.06 3miyA1 ARG 486 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.05 3miyA1 ASN 487 H -0.09 0.30 -0.41 -0.55 8.53 7.79 3miyA1 ASN 487 HA -0.03 0.17 0.80 -0.75 4.76 4.95 3miyA1 ASN 487 HB2 -0.07 -0.04 0.17 -0.04 2.88 2.90 3miyA1 ASN 487 HB3 0.10 0.09 0.16 -0.04 2.79 3.11 3miyA1 ASN 487 HD21 -0.02 -0.07 0.01 -0.04 7.03 6.90 3miyA1 ASN 487 HD22 -0.01 0.65 0.15 -0.04 7.74 8.48 3miyA1 CYS 488 H -0.02 0.33 -0.23 -0.55 8.50 8.03 3miyA1 CYS 488 HA 0.01 0.20 0.95 -0.75 4.58 4.99 3miyA1 CYS 488 HB2 0.00 -0.05 0.12 -0.04 2.97 3.00 3miyA1 CYS 488 HB3 0.00 0.04 0.03 -0.04 2.97 3.00 3miyA1 LEU 489 H -0.02 0.71 0.32 -0.55 8.37 8.83 3miyA1 LEU 489 HA -0.06 0.24 0.95 -0.75 4.35 4.73 3miyA1 LEU 489 HB2 -0.05 -0.02 -0.06 -0.04 1.64 1.46 3miyA1 LEU 489 HB3 -0.10 -0.00 -0.11 -0.04 1.64 1.39 3miyA1 LEU 489 HG -0.07 -0.06 -0.55 -0.04 1.64 0.93 3miyA1 LEU 489 HD13 -0.12 -0.00 -0.16 -0.04 0.93 0.60 3miyA1 LEU 489 HD23 -0.11 0.01 -0.21 -0.04 0.89 0.54 3miyA1 VAL 490 H -0.10 0.76 0.10 -0.55 8.24 8.44 3miyA1 VAL 490 HA -0.10 0.28 0.81 -0.75 4.13 4.36 3miyA1 VAL 490 HB -0.29 0.00 -0.14 -0.04 2.12 1.65 3miyA1 VAL 490 HG13 -0.57 0.03 -0.20 -0.04 0.97 0.19 3miyA1 VAL 490 HG23 -0.11 0.01 -0.29 -0.04 0.95 0.52 3miyA1 GLY 491 H -0.06 0.73 0.07 -0.55 8.43 8.62 3miyA1 GLY 491 HA2 -0.13 -0.06 0.79 -0.51 4.01 4.09 3miyA1 GLY 491 HA3 -0.06 0.07 0.33 -0.51 4.01 3.83 3miyA1 GLU 492 H -0.02 0.17 0.15 -0.55 8.60 8.35 3miyA1 GLU 492 HA 0.01 0.02 0.47 -0.75 4.29 4.04 3miyA1 GLU 492 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 3miyA1 GLU 492 HB3 0.02 0.05 0.05 -0.04 1.99 2.06 3miyA1 GLU 492 HG2 0.01 0.03 0.08 -0.04 2.34 2.42 3miyA1 GLU 492 HG3 -0.00 -0.09 0.14 -0.04 2.34 2.35 3miyA1 ASN 493 H 0.07 0.14 0.20 -0.55 8.53 8.40 3miyA1 ASN 493 HA 0.06 0.05 0.33 -0.75 4.76 4.44 3miyA1 ASN 493 HB2 0.02 0.10 -0.12 -0.04 2.88 2.85 3miyA1 ASN 493 HB3 0.03 0.03 0.18 -0.04 2.79 2.99 3miyA1 ASN 493 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 3miyA1 ASN 493 HD22 0.04 0.03 0.06 -0.04 7.74 7.82 3miyA1 GLN 494 H 0.06 0.29 -0.30 -0.55 8.47 7.99 3miyA1 GLN 494 HA -0.08 0.05 0.13 -0.75 4.36 3.70 3miyA1 GLN 494 HB2 0.04 0.17 -0.22 -0.04 2.15 2.10 3miyA1 GLN 494 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 3miyA1 GLN 494 HG2 -0.04 0.04 -0.06 -0.04 2.40 2.29 3miyA1 GLN 494 HG3 0.03 -0.10 -0.22 -0.04 2.39 2.07 3miyA1 GLN 494 HE21 0.12 -0.03 -0.04 -0.04 6.97 6.97 3miyA1 GLN 494 HE22 0.07 0.04 -0.12 -0.04 7.69 7.64 3miyA1 VAL 495 H -0.00 0.31 -0.61 -0.55 8.24 7.39 3miyA1 VAL 495 HA -0.01 0.06 0.52 -0.75 4.13 3.95 3miyA1 VAL 495 HB -0.01 -0.10 0.00 -0.04 2.12 1.97 3miyA1 VAL 495 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.78 3miyA1 VAL 495 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.92 3miyA1 ILE 496 H -0.01 0.13 0.20 -0.55 8.25 8.02 3miyA1 ILE 496 HA -0.03 0.33 0.97 -0.75 4.18 4.70 3miyA1 ILE 496 HB 0.00 -0.06 0.12 -0.04 1.89 1.91 3miyA1 ILE 496 HG12 -0.02 0.04 0.08 -0.04 1.49 1.56 3miyA1 ILE 496 HG13 -0.03 -0.06 0.03 -0.04 1.21 1.11 3miyA1 ILE 496 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 3miyA1 ILE 496 HD13 -0.04 -0.01 -0.28 -0.04 0.88 0.51 3miyA1 LYS 497 H -0.02 0.62 0.27 -0.55 8.42 8.74 3miyA1 LYS 497 HA 0.01 0.29 0.81 -0.75 4.32 4.67 3miyA1 LYS 497 HB2 0.00 -0.08 -0.11 -0.04 1.87 1.64 3miyA1 LYS 497 HB3 0.04 -0.00 -0.35 -0.04 1.79 1.43 3miyA1 LYS 497 HG2 0.00 0.11 -0.18 -0.04 1.46 1.36 3miyA1 LYS 497 HG3 -0.01 -0.07 -0.39 -0.04 1.46 0.95 3miyA1 LYS 497 HD2 0.01 -0.12 -0.23 -0.04 1.69 1.31 3miyA1 LYS 497 HD3 0.02 0.16 -0.53 -0.04 1.68 1.29 3miyA1 LYS 497 HE2 -0.02 0.29 -0.02 -0.04 2.99 3.20 3miyA1 LYS 497 HE3 -0.01 -0.13 -0.11 -0.04 2.99 2.69 3miyA1 VAL 498 H 0.00 0.70 0.31 -0.55 8.24 8.70 3miyA1 VAL 498 HA 0.06 0.07 0.81 -0.75 4.13 4.32 3miyA1 VAL 498 HB -0.05 -0.01 0.17 -0.04 2.12 2.19 3miyA1 VAL 498 HG13 0.21 0.01 -0.06 -0.04 0.97 1.10 3miyA1 VAL 498 HG23 -0.04 0.01 0.08 -0.04 0.95 0.96 3miyA1 SER 499 H 0.15 0.73 0.40 -0.55 8.46 9.19 3miyA1 SER 499 HA 0.16 0.09 0.84 -0.75 4.49 4.83 3miyA1 SER 499 HB2 -0.03 -0.04 -0.19 -0.04 3.95 3.65 3miyA1 SER 499 HB3 -0.01 0.09 -0.12 -0.04 3.93 3.84 3miyA1 ASP 500 H -0.16 0.12 0.08 -0.55 8.40 7.89 3miyA1 ASP 500 HA -0.19 0.01 0.29 -0.75 4.63 3.98 3miyA1 ASP 500 HB2 0.04 0.10 -0.20 -0.04 2.71 2.62 3miyA1 ASP 500 HB3 -0.06 0.03 0.17 -0.04 2.70 2.80 3miyA1 PHE 501 H -0.66 0.07 -0.27 -0.55 8.34 6.92 3miyA1 PHE 501 HA -0.62 0.24 0.62 -0.75 4.62 4.11 3miyA1 PHE 501 HB2 -0.06 0.00 -0.09 -0.04 3.15 2.97 3miyA1 PHE 501 HB3 0.02 0.02 -0.21 -0.04 3.06 2.85 3miyA1 PHE 501 HD2 0.02 -0.01 -0.28 -0.04 7.28 6.96 3miyA1 PHE 501 HE2 0.03 0.05 0.05 -0.04 7.38 7.47 3miyA1 PHE 501 HZ 0.02 0.28 0.04 -0.04 7.32 7.62 3miyA1 PRO 521 HA 0.25 -0.08 0.20 -0.51 4.44 4.29 3miyA1 PRO 521 HB2 0.30 -0.01 0.11 -0.04 2.28 2.63 3miyA1 PRO 521 HB3 0.26 -0.02 0.02 -0.04 2.02 2.24 3miyA1 PRO 521 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 3miyA1 PRO 521 HG3 0.05 0.00 0.03 -0.04 2.03 2.07 3miyA1 PRO 521 HD2 0.14 0.07 0.03 -0.04 3.68 3.87 3miyA1 PRO 521 HD3 0.09 0.02 0.02 -0.04 3.65 3.74 3miyA1 VAL 522 H 0.13 0.15 0.09 -0.55 8.24 8.07 3miyA1 VAL 522 HA 0.12 0.10 0.32 -0.75 4.13 3.93 3miyA1 VAL 522 HB -0.01 0.00 0.14 -0.04 2.12 2.21 3miyA1 VAL 522 HG13 -0.10 -0.02 -0.05 -0.04 0.97 0.76 3miyA1 VAL 522 HG23 -0.19 0.03 0.03 -0.04 0.95 0.78 3miyA1 LYS 523 H 0.18 0.03 -0.34 -0.55 8.42 7.74 3miyA1 LYS 523 HA -0.21 0.10 0.28 -0.75 4.32 3.74 3miyA1 LYS 523 HB2 -0.37 -0.05 -0.05 -0.04 1.87 1.37 3miyA1 LYS 523 HB3 -0.55 0.03 -0.06 -0.04 1.79 1.17 3miyA1 LYS 523 HG2 -0.07 0.03 -0.10 -0.04 1.46 1.29 3miyA1 LYS 523 HG3 -0.04 -0.14 -0.05 -0.04 1.46 1.19 3miyA1 LYS 523 HD2 0.07 -0.10 -0.05 -0.04 1.69 1.57 3miyA1 LYS 523 HD3 -0.13 0.21 -0.07 -0.04 1.68 1.65 3miyA1 LYS 523 HE2 0.02 0.08 -0.03 -0.04 2.99 3.01 3miyA1 LYS 523 HE3 0.04 -0.11 -0.04 -0.04 2.99 2.83 3miyA1 TRP 524 H 0.57 0.32 -0.39 -0.55 7.97 7.92 3miyA1 TRP 524 HA 0.34 0.18 0.81 -0.75 4.62 5.18 3miyA1 TRP 524 HB2 0.18 0.06 -0.01 -0.04 3.23 3.42 3miyA1 TRP 524 HB3 0.23 0.02 0.12 -0.04 3.23 3.56 3miyA1 TRP 524 HD1 0.19 0.15 0.11 -0.04 7.22 7.63 3miyA1 TRP 524 HE1 0.14 -0.12 -0.06 -0.04 10.20 10.13 3miyA1 TRP 524 HE3 0.12 0.01 -0.14 -0.04 7.59 7.54 3miyA1 TRP 524 HZ2 0.13 -0.02 -0.01 -0.04 7.44 7.49 3miyA1 TRP 524 HZ3 0.09 -0.03 -0.06 -0.04 7.13 7.09 3miyA1 TRP 524 HH2 0.10 0.02 -0.03 -0.04 7.19 7.24 3miyA1 ALA 525 H 0.27 0.31 -0.29 -0.55 8.40 8.14 3miyA1 ALA 525 HA 0.13 0.02 0.58 -0.75 4.34 4.32 3miyA1 ALA 525 HB3 0.11 0.00 0.02 -0.04 1.41 1.50 3miyA1 SER 526 H -0.28 0.04 0.20 -0.55 8.46 7.86 3miyA1 SER 526 HA -2.48 0.28 0.54 -0.75 4.49 2.09 3miyA1 SER 526 HB2 -0.52 0.15 0.17 -0.04 3.95 3.71 3miyA1 SER 526 HB3 -0.20 0.09 0.25 -0.04 3.93 4.03 3miyA1 PRO 527 HA -2.54 0.09 0.44 -0.51 4.44 1.92 3miyA1 PRO 527 HB2 -0.42 0.05 0.07 -0.04 2.28 1.94 3miyA1 PRO 527 HB3 -0.43 0.05 0.07 -0.04 2.02 1.67 3miyA1 PRO 527 HG2 -0.31 0.13 0.08 -0.04 2.03 1.89 3miyA1 PRO 527 HG3 -0.56 0.09 0.03 -0.04 2.03 1.55 3miyA1 PRO 527 HD2 -0.81 0.15 0.22 -0.04 3.68 3.20 3miyA1 PRO 527 HD3 -2.80 0.21 0.21 -0.04 3.65 1.22 3miyA1 GLU 528 H -0.47 0.22 -0.10 -0.55 8.60 7.71 3miyA1 GLU 528 HA -0.24 0.12 0.55 -0.75 4.29 3.97 3miyA1 GLU 528 HB2 0.12 0.00 0.12 -0.04 2.09 2.30 3miyA1 GLU 528 HB3 -0.02 0.08 0.12 -0.04 1.99 2.12 3miyA1 GLU 528 HG2 -0.17 0.10 -0.19 -0.04 2.34 2.04 3miyA1 GLU 528 HG3 -0.05 0.02 0.00 -0.04 2.34 2.27 3miyA1 VAL 529 H -0.55 0.19 -0.46 -0.55 8.24 6.88 3miyA1 VAL 529 HA -0.42 -0.07 0.63 -0.75 4.13 3.51 3miyA1 VAL 529 HB -0.39 0.07 0.12 -0.04 2.12 1.88 3miyA1 VAL 529 HG13 -0.37 0.03 -0.19 -0.04 0.97 0.40 3miyA1 VAL 529 HG23 -0.58 -0.00 -0.16 -0.04 0.95 0.17 3miyA1 PHE 530 H -0.67 0.62 -0.00 -0.55 8.34 7.73 3miyA1 PHE 530 HA -0.16 0.08 0.38 -0.75 4.62 4.16 3miyA1 PHE 530 HB2 -0.16 -0.05 0.09 -0.04 3.15 2.99 3miyA1 PHE 530 HB3 -0.17 -0.02 0.04 -0.04 3.06 2.86 3miyA1 PHE 530 HD2 -0.27 0.07 -0.31 -0.04 7.28 6.73 3miyA1 PHE 530 HE2 -0.30 0.05 -0.09 -0.04 7.38 7.00 3miyA1 PHE 530 HZ -0.24 0.03 -0.02 -0.04 7.32 7.06 3miyA1 SER 531 H -0.61 0.15 -0.47 -0.55 8.46 6.98 3miyA1 SER 531 HA -0.20 0.15 0.83 -0.75 4.49 4.51 3miyA1 SER 531 HB2 -1.69 0.02 0.13 -0.04 3.95 2.37 3miyA1 SER 531 HB3 -1.13 -0.05 0.00 -0.04 3.93 2.72 3miyA1 PHE 532 H -0.44 0.18 -0.11 -0.55 8.34 7.41 3miyA1 PHE 532 HA -0.04 0.22 0.81 -0.75 4.62 4.85 3miyA1 PHE 532 HB2 -0.10 0.05 0.11 -0.04 3.15 3.17 3miyA1 PHE 532 HB3 -0.05 -0.02 0.12 -0.04 3.06 3.07 3miyA1 PHE 532 HD2 -0.09 0.03 -0.05 -0.04 7.28 7.13 3miyA1 PHE 532 HE2 -0.07 -0.00 -0.06 -0.04 7.38 7.21 3miyA1 PHE 532 HZ -0.05 0.01 -0.04 -0.04 7.32 7.19 3miyA1 SER 533 H -0.12 0.31 -0.04 -0.55 8.46 8.06 3miyA1 SER 533 HA -0.16 0.07 0.36 -0.75 4.49 4.01 3miyA1 SER 533 HB2 0.08 0.14 0.06 -0.04 3.95 4.18 3miyA1 SER 533 HB3 0.15 -0.07 0.21 -0.04 3.93 4.18 3miyA1 ARG 534 H -0.14 0.43 -0.12 -0.55 8.46 8.08 3miyA1 ARG 534 HA 0.04 0.15 0.51 -0.75 4.34 4.28 3miyA1 ARG 534 HB2 0.07 0.08 -0.06 -0.04 1.90 1.95 3miyA1 ARG 534 HB3 -0.01 -0.11 0.03 -0.04 1.80 1.67 3miyA1 ARG 534 HG2 0.01 -0.04 -0.16 -0.04 1.67 1.44 3miyA1 ARG 534 HG3 0.02 0.05 -0.03 -0.04 1.67 1.67 3miyA1 ARG 534 HD2 0.02 -0.08 0.01 -0.04 3.22 3.13 3miyA1 ARG 534 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 3miyA1 TYR 535 H 0.22 0.31 0.16 -0.55 8.29 8.44 3miyA1 TYR 535 HA 0.04 0.01 0.60 -0.75 4.56 4.45 3miyA1 TYR 535 HB2 0.04 0.07 0.08 -0.04 3.06 3.21 3miyA1 TYR 535 HB3 0.06 -0.05 0.00 -0.04 2.98 2.95 3miyA1 TYR 535 HD2 0.06 0.04 -0.00 -0.04 7.15 7.20 3miyA1 TYR 535 HE2 0.06 0.08 0.00 -0.04 6.85 6.94 3miyA1 SER 536 H 0.18 0.23 0.29 -0.55 8.46 8.62 3miyA1 SER 536 HA 0.11 0.21 0.39 -0.75 4.49 4.45 3miyA1 SER 536 HB2 0.06 -0.02 0.20 -0.04 3.95 4.15 3miyA1 SER 536 HB3 0.06 0.29 -0.05 -0.04 3.93 4.19 3miyA1 SER 537 H 0.10 0.29 0.16 -0.55 8.46 8.47 3miyA1 SER 537 HA 0.23 0.08 0.63 -0.75 4.49 4.67 3miyA1 SER 537 HB2 0.10 0.03 0.17 -0.04 3.95 4.20 3miyA1 SER 537 HB3 0.23 -0.02 0.12 -0.04 3.93 4.22 3miyA1 LYS 538 H 0.06 0.11 -0.15 -0.55 8.42 7.89 3miyA1 LYS 538 HA -0.03 0.16 0.48 -0.75 4.32 4.18 3miyA1 LYS 538 HB2 0.04 -0.06 0.02 -0.04 1.87 1.83 3miyA1 LYS 538 HB3 0.04 0.14 0.06 -0.04 1.79 1.99 3miyA1 LYS 538 HG2 0.01 -0.14 0.01 -0.04 1.46 1.30 3miyA1 LYS 538 HG3 0.01 0.07 -0.11 -0.04 1.46 1.40 3miyA1 LYS 538 HD2 -0.03 0.22 -0.11 -0.04 1.69 1.73 3miyA1 LYS 538 HD3 -0.07 -0.15 -0.14 -0.04 1.68 1.28 3miyA1 LYS 538 HE2 -0.05 -0.13 -0.31 -0.04 2.99 2.45 3miyA1 LYS 538 HE3 -0.02 -0.13 -0.06 -0.04 2.99 2.74 3miyA1 SER 539 H 0.11 0.09 -0.24 -0.55 8.46 7.87 3miyA1 SER 539 HA 0.14 0.16 0.73 -0.75 4.49 4.76 3miyA1 SER 539 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 3miyA1 SER 539 HB3 -0.02 0.11 0.16 -0.04 3.93 4.15 3miyA1 ASP 540 H 0.24 0.32 -0.05 -0.55 8.40 8.36 3miyA1 ASP 540 HA 0.34 0.01 0.60 -0.75 4.63 4.83 3miyA1 ASP 540 HB2 0.45 0.22 0.30 -0.04 2.71 3.64 3miyA1 ASP 540 HB3 0.57 0.01 0.06 -0.04 2.70 3.30 3miyA1 VAL 541 H 0.07 0.29 -0.27 -0.55 8.24 7.78 3miyA1 VAL 541 HA -0.27 -0.04 0.42 -0.75 4.13 3.49 3miyA1 VAL 541 HB -0.08 0.21 0.23 -0.04 2.12 2.43 3miyA1 VAL 541 HG13 -0.17 0.05 -0.03 -0.04 0.97 0.78 3miyA1 VAL 541 HG23 -0.93 0.08 0.04 -0.04 0.95 0.10 3miyA1 TRP 542 H 0.36 0.29 -0.12 -0.55 7.97 7.95 3miyA1 TRP 542 HA 0.26 0.28 0.49 -0.75 4.62 4.90 3miyA1 TRP 542 HB2 0.13 0.07 0.21 -0.04 3.23 3.60 3miyA1 TRP 542 HB3 0.15 0.03 0.21 -0.04 3.23 3.58 3miyA1 TRP 542 HD1 0.23 0.15 -0.69 -0.04 7.22 6.87 3miyA1 TRP 542 HE1 0.00 0.04 -0.29 -0.04 10.20 9.91 3miyA1 TRP 542 HE3 0.14 0.13 0.01 -0.04 7.59 7.83 3miyA1 TRP 542 HZ2 -0.14 -0.02 -0.03 -0.04 7.44 7.21 3miyA1 TRP 542 HZ3 0.09 0.14 -0.44 -0.04 7.13 6.87 3miyA1 TRP 542 HH2 -0.02 0.06 -0.02 -0.04 7.19 7.17 3miyA1 SER 543 H 0.53 0.37 -0.11 -0.55 8.46 8.71 3miyA1 SER 543 HA 0.63 0.11 0.48 -0.75 4.49 4.95 3miyA1 SER 543 HB2 0.39 0.02 0.22 -0.04 3.95 4.54 3miyA1 SER 543 HB3 0.40 0.17 0.12 -0.04 3.93 4.58 3miyA1 PHE 544 H 0.49 0.59 -0.21 -0.55 8.34 8.66 3miyA1 PHE 544 HA 0.23 -0.08 0.38 -0.75 4.62 4.39 3miyA1 PHE 544 HB2 0.47 -0.02 0.06 -0.04 3.15 3.62 3miyA1 PHE 544 HB3 0.17 0.23 0.16 -0.04 3.06 3.58 3miyA1 PHE 544 HD2 0.09 0.05 -0.13 -0.04 7.28 7.25 3miyA1 PHE 544 HE2 0.06 -0.01 -0.07 -0.04 7.38 7.32 3miyA1 PHE 544 HZ 0.09 0.06 -0.06 -0.04 7.32 7.35 3miyA1 GLY 545 H 0.16 0.60 -0.15 -0.55 8.43 8.50 3miyA1 GLY 545 HA2 -0.36 -0.06 0.47 -0.51 4.01 3.56 3miyA1 GLY 545 HA3 -0.54 0.18 0.32 -0.51 4.01 3.46 3miyA1 VAL 546 H 0.37 0.53 -0.13 -0.55 8.24 8.47 3miyA1 VAL 546 HA 0.38 -0.00 0.49 -0.75 4.13 4.24 3miyA1 VAL 546 HB 0.32 0.15 0.17 -0.04 2.12 2.72 3miyA1 VAL 546 HG13 -0.53 -0.03 -0.05 -0.04 0.97 0.33 3miyA1 VAL 546 HG23 0.10 0.09 0.05 -0.04 0.95 1.15 3miyA1 LEU 547 H 0.27 0.65 -0.09 -0.55 8.37 8.65 3miyA1 LEU 547 HA 0.29 -0.12 0.46 -0.75 4.35 4.23 3miyA1 LEU 547 HB2 0.20 0.04 -0.03 -0.04 1.64 1.81 3miyA1 LEU 547 HB3 -0.10 0.21 0.12 -0.04 1.64 1.82 3miyA1 LEU 547 HG 0.07 -0.14 -0.07 -0.04 1.64 1.46 3miyA1 LEU 547 HD13 0.08 -0.03 -0.27 -0.04 0.93 0.66 3miyA1 LEU 547 HD23 -0.12 0.01 -0.29 -0.04 0.89 0.45 3miyA1 MET 548 H -0.19 0.74 -0.14 -0.55 8.47 8.33 3miyA1 MET 548 HA -0.07 -0.04 0.42 -0.75 4.52 4.07 3miyA1 MET 548 HB2 -0.17 0.30 0.20 -0.04 2.15 2.43 3miyA1 MET 548 HB3 -0.01 -0.08 -0.03 -0.04 2.03 1.87 3miyA1 MET 548 HG2 -0.27 -0.10 0.02 -0.04 2.63 2.24 3miyA1 MET 548 HG3 -0.96 0.19 0.01 -0.04 2.56 1.76 3miyA1 MET 548 HE3 -0.02 -0.02 -0.02 -0.04 2.10 2.00 3miyA1 TRP 549 H 0.32 0.51 -0.22 -0.55 7.97 8.04 3miyA1 TRP 549 HA 0.08 -0.01 0.43 -0.75 4.62 4.37 3miyA1 TRP 549 HB2 0.28 0.07 0.11 -0.04 3.23 3.65 3miyA1 TRP 549 HB3 0.06 0.17 0.16 -0.04 3.23 3.57 3miyA1 TRP 549 HD1 0.08 0.08 -0.03 -0.04 7.22 7.31 3miyA1 TRP 549 HE1 -0.90 0.19 -0.08 -0.04 10.20 9.38 3miyA1 TRP 549 HE3 -0.09 0.10 -0.30 -0.04 7.59 7.25 3miyA1 TRP 549 HZ2 -0.85 -0.02 -0.07 -0.04 7.44 6.45 3miyA1 TRP 549 HZ3 -0.10 0.12 -0.72 -0.04 7.13 6.40 3miyA1 TRP 549 HH2 -0.10 0.06 -0.32 -0.04 7.19 6.78 3miyA1 GLU 550 H 0.36 0.59 -0.10 -0.55 8.60 8.91 3miyA1 GLU 550 HA 0.09 0.05 0.39 -0.75 4.29 4.07 3miyA1 GLU 550 HB2 0.21 0.16 0.22 -0.04 2.09 2.63 3miyA1 GLU 550 HB3 0.17 -0.10 0.00 -0.04 1.99 2.02 3miyA1 GLU 550 HG2 0.45 0.14 0.05 -0.04 2.34 2.93 3miyA1 GLU 550 HG3 0.46 0.24 0.03 -0.04 2.34 3.03 3miyA1 VAL 551 H 0.00 0.61 -0.19 -0.55 8.24 8.12 3miyA1 VAL 551 HA -0.20 0.00 0.40 -0.75 4.13 3.57 3miyA1 VAL 551 HB -0.14 0.11 0.18 -0.04 2.12 2.23 3miyA1 VAL 551 HG13 -0.51 0.00 -0.08 -0.04 0.97 0.34 3miyA1 VAL 551 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.77 3miyA1 PHE 552 H 0.04 0.75 0.03 -0.55 8.34 8.60 3miyA1 PHE 552 HA -0.16 0.03 0.37 -0.75 4.62 4.11 3miyA1 PHE 552 HB2 -0.16 0.16 0.08 -0.04 3.15 3.18 3miyA1 PHE 552 HB3 -0.15 -0.12 -0.06 -0.04 3.06 2.70 3miyA1 PHE 552 HD2 -0.08 0.12 -0.18 -0.04 7.28 7.10 3miyA1 PHE 552 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.30 3miyA1 PHE 552 HZ -0.02 -0.04 -0.05 -0.04 7.32 7.17 3miyA1 SER 553 H -0.37 0.57 -0.34 -0.55 8.46 7.78 3miyA1 SER 553 HA -0.29 0.02 0.71 -0.75 4.49 4.17 3miyA1 SER 553 HB2 -0.71 -0.08 0.10 -0.04 3.95 3.21 3miyA1 SER 553 HB3 -1.52 0.07 0.06 -0.04 3.93 2.50 3miyA1 GLU 554 H -0.21 0.39 -0.50 -0.55 8.60 7.73 3miyA1 GLU 554 HA -0.16 0.07 0.31 -0.75 4.29 3.77 3miyA1 GLU 554 HB2 -0.03 0.13 -0.03 -0.04 2.09 2.11 3miyA1 GLU 554 HB3 0.05 0.07 0.21 -0.04 1.99 2.28 3miyA1 GLU 554 HG2 0.07 0.01 0.03 -0.04 2.34 2.40 3miyA1 GLU 554 HG3 -0.05 0.05 -0.20 -0.04 2.34 2.09 3miyA1 GLY 555 H -0.11 0.65 0.01 -0.55 8.43 8.43 3miyA1 GLY 555 HA2 0.03 -0.07 0.24 -0.51 4.01 3.70 3miyA1 GLY 555 HA3 0.02 0.09 0.35 -0.51 4.01 3.96 3miyA1 LYS 556 H -0.14 0.06 -0.26 -0.55 8.42 7.53 3miyA1 LYS 556 HA 0.08 0.10 0.52 -0.75 4.32 4.26 3miyA1 LYS 556 HB2 -0.38 -0.04 -0.04 -0.04 1.87 1.37 3miyA1 LYS 556 HB3 0.19 -0.02 -0.02 -0.04 1.79 1.90 3miyA1 LYS 556 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 3miyA1 LYS 556 HG3 -0.10 0.30 -0.05 -0.04 1.46 1.58 3miyA1 LYS 556 HD2 -0.11 -0.05 0.01 -0.04 1.69 1.49 3miyA1 LYS 556 HD3 0.15 -0.05 -0.00 -0.04 1.68 1.73 3miyA1 LYS 556 HE2 0.02 -0.02 0.01 -0.04 2.99 2.97 3miyA1 LYS 556 HE3 -0.04 0.15 0.04 -0.04 2.99 3.11 3miyA1 ILE 557 H 0.20 0.10 0.10 -0.55 8.25 8.11 3miyA1 ILE 557 HA 0.25 0.17 0.67 -0.75 4.18 4.51 3miyA1 ILE 557 HB 0.14 -0.09 0.12 -0.04 1.89 2.01 3miyA1 ILE 557 HG12 0.17 0.02 -0.02 -0.04 1.49 1.62 3miyA1 ILE 557 HG13 0.15 0.03 -0.03 -0.04 1.21 1.32 3miyA1 ILE 557 HG23 0.12 0.03 -0.15 -0.04 0.93 0.90 3miyA1 ILE 557 HD13 0.10 -0.01 0.01 -0.04 0.88 0.95 3miyA1 PRO 558 HA -1.09 0.01 0.46 -0.51 4.44 3.31 3miyA1 PRO 558 HB2 -0.84 0.08 -0.05 -0.04 2.28 1.43 3miyA1 PRO 558 HB3 -0.94 0.05 0.05 -0.04 2.02 1.14 3miyA1 PRO 558 HG2 -0.80 -0.02 0.01 -0.04 2.03 1.18 3miyA1 PRO 558 HG3 -0.67 0.04 -0.00 -0.04 2.03 1.36 3miyA1 PRO 558 HD2 0.14 0.03 0.20 -0.04 3.68 4.01 3miyA1 PRO 558 HD3 0.30 0.27 0.15 -0.04 3.65 4.33 3miyA1 TYR 559 H -0.87 0.10 0.14 -0.55 8.29 7.11 3miyA1 TYR 559 HA -0.13 0.02 0.31 -0.75 4.56 4.02 3miyA1 TYR 559 HB2 -0.19 0.08 0.02 -0.04 3.06 2.93 3miyA1 TYR 559 HB3 -0.16 -0.03 0.07 -0.04 2.98 2.83 3miyA1 TYR 559 HD2 -0.20 0.01 -0.17 -0.04 7.15 6.75 3miyA1 TYR 559 HE2 -0.26 0.19 -0.04 -0.04 6.85 6.69 3miyA1 GLU 560 H 0.01 0.11 -0.16 -0.55 8.60 8.02 3miyA1 GLU 560 HA 0.05 0.06 0.27 -0.75 4.29 3.92 3miyA1 GLU 560 HB2 0.10 0.19 0.08 -0.04 2.09 2.42 3miyA1 GLU 560 HB3 0.08 -0.02 0.01 -0.04 1.99 2.01 3miyA1 GLU 560 HG2 0.06 -0.04 -0.00 -0.04 2.34 2.32 3miyA1 GLU 560 HG3 0.08 0.00 0.05 -0.04 2.34 2.43 3miyA1 ASN 561 H 0.04 0.12 0.13 -0.55 8.53 8.27 3miyA1 ASN 561 HA 0.02 -0.00 0.31 -0.75 4.76 4.33 3miyA1 ASN 561 HB2 0.01 -0.03 0.14 -0.04 2.88 2.95 3miyA1 ASN 561 HB3 0.02 -0.03 -0.02 -0.04 2.79 2.72 3miyA1 ASN 561 HD21 0.02 -0.01 -0.12 -0.04 7.03 6.89 3miyA1 ASN 561 HD22 0.03 -0.07 -0.19 -0.04 7.74 7.47 3miyA1 ARG 562 H 0.01 0.42 -0.78 -0.55 8.46 7.55 3miyA1 ARG 562 HA -0.05 0.01 0.64 -0.75 4.34 4.18 3miyA1 ARG 562 HB2 -0.01 0.31 0.03 -0.04 1.90 2.19 3miyA1 ARG 562 HB3 -0.11 -0.04 -0.11 -0.04 1.80 1.51 3miyA1 ARG 562 HG2 -0.11 -0.06 -0.05 -0.04 1.67 1.40 3miyA1 ARG 562 HG3 -0.05 0.09 -0.13 -0.04 1.67 1.54 3miyA1 ARG 562 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.07 3miyA1 ARG 562 HD3 -0.17 -0.02 -0.17 -0.04 3.22 2.82 3miyA1 SER 563 H -0.07 0.09 0.16 -0.55 8.46 8.09 3miyA1 SER 563 HA -0.04 0.19 0.59 -0.75 4.49 4.47 3miyA1 SER 563 HB2 -0.05 -0.03 0.17 -0.04 3.95 3.99 3miyA1 SER 563 HB3 -0.05 0.15 0.13 -0.04 3.93 4.12 3miyA1 ASN 564 H -0.06 0.20 0.16 -0.55 8.53 8.28 3miyA1 ASN 564 HA -0.15 0.12 0.42 -0.75 4.76 4.40 3miyA1 ASN 564 HB2 -0.07 -0.02 0.16 -0.04 2.88 2.90 3miyA1 ASN 564 HB3 -0.11 0.08 0.05 -0.04 2.79 2.76 3miyA1 ASN 564 HD21 0.01 0.04 0.06 -0.04 7.03 7.09 3miyA1 ASN 564 HD22 -0.02 0.04 0.06 -0.04 7.74 7.77 3miyA1 SER 565 H -0.11 0.10 -0.08 -0.55 8.46 7.82 3miyA1 SER 565 HA -0.17 0.13 0.40 -0.75 4.49 4.10 3miyA1 SER 565 HB2 -0.09 0.07 0.03 -0.04 3.95 3.92 3miyA1 SER 565 HB3 -0.09 0.04 0.09 -0.04 3.93 3.93 3miyA1 GLU 566 H -0.13 0.02 -0.38 -0.55 8.60 7.56 3miyA1 GLU 566 HA -0.14 0.08 0.48 -0.75 4.29 3.96 3miyA1 GLU 566 HB2 -0.12 -0.03 0.12 -0.04 2.09 2.02 3miyA1 GLU 566 HB3 -0.15 0.07 -0.03 -0.04 1.99 1.84 3miyA1 GLU 566 HG2 -0.10 0.06 0.03 -0.04 2.34 2.29 3miyA1 GLU 566 HG3 -0.09 -0.05 -0.01 -0.04 2.34 2.15 3miyA1 VAL 567 H -0.24 0.49 -0.20 -0.55 8.24 7.75 3miyA1 VAL 567 HA -0.38 0.03 0.42 -0.75 4.13 3.45 3miyA1 VAL 567 HB -0.37 0.07 0.10 -0.04 2.12 1.88 3miyA1 VAL 567 HG13 -0.72 -0.00 -0.22 -0.04 0.97 -0.01 3miyA1 VAL 567 HG23 -0.33 0.03 -0.11 -0.04 0.95 0.49 3miyA1 VAL 568 H -0.42 0.53 -0.07 -0.55 8.24 7.74 3miyA1 VAL 568 HA -1.04 0.06 0.34 -0.75 4.13 2.73 3miyA1 VAL 568 HB -0.34 0.03 0.16 -0.04 2.12 1.92 3miyA1 VAL 568 HG13 -0.27 -0.00 -0.15 -0.04 0.97 0.51 3miyA1 VAL 568 HG23 -0.86 0.04 0.01 -0.04 0.95 0.10 3miyA1 GLU 569 H -0.21 0.48 -0.15 -0.55 8.60 8.18 3miyA1 GLU 569 HA -0.08 0.04 0.34 -0.75 4.29 3.84 3miyA1 GLU 569 HB2 -0.07 -0.03 0.04 -0.04 2.09 2.00 3miyA1 GLU 569 HB3 -0.10 0.01 0.10 -0.04 1.99 1.96 3miyA1 GLU 569 HG2 -0.14 0.09 0.20 -0.04 2.34 2.44 3miyA1 GLU 569 HG3 -0.10 -0.01 -0.08 -0.04 2.34 2.11 3miyA1 ASP 570 H -0.16 0.48 -0.20 -0.55 8.40 7.97 3miyA1 ASP 570 HA -0.06 0.00 0.45 -0.75 4.63 4.27 3miyA1 ASP 570 HB2 -0.21 0.11 0.18 -0.04 2.71 2.76 3miyA1 ASP 570 HB3 -0.25 -0.07 -0.00 -0.04 2.70 2.33 3miyA1 ILE 571 H -0.07 0.63 -0.03 -0.55 8.25 8.23 3miyA1 ILE 571 HA 0.16 0.26 0.48 -0.75 4.18 4.32 3miyA1 ILE 571 HB 0.01 0.08 0.12 -0.04 1.89 2.06 3miyA1 ILE 571 HG12 0.14 0.10 0.04 -0.04 1.49 1.73 3miyA1 ILE 571 HG13 -0.01 -0.10 0.02 -0.04 1.21 1.08 3miyA1 ILE 571 HG23 0.30 0.00 -0.12 -0.04 0.93 1.07 3miyA1 ILE 571 HD13 -0.12 -0.02 -0.06 -0.04 0.88 0.63 3miyA1 SER 572 H 0.03 0.52 -0.16 -0.55 8.46 8.30 3miyA1 SER 572 HA 0.08 0.01 0.43 -0.75 4.49 4.26 3miyA1 SER 572 HB2 0.01 0.06 0.12 -0.04 3.95 4.11 3miyA1 SER 572 HB3 0.04 -0.07 0.02 -0.04 3.93 3.88 3miyA1 THR 573 H 0.04 0.36 -0.30 -0.55 8.28 7.82 3miyA1 THR 573 HA 0.04 0.02 0.59 -0.75 4.39 4.28 3miyA1 THR 573 HB 0.04 0.06 0.16 -0.04 4.32 4.54 3miyA1 THR 573 HG23 0.03 -0.04 0.03 -0.04 1.22 1.20 3miyA1 GLY 574 H 0.10 0.30 -0.21 -0.55 8.43 8.07 3miyA1 GLY 574 HA2 0.09 0.06 0.24 -0.51 4.01 3.88 3miyA1 GLY 574 HA3 0.07 0.09 0.84 -0.51 4.01 4.50 3miyA1 PHE 575 H 0.20 0.41 0.13 -0.55 8.34 8.53 3miyA1 PHE 575 HA 0.00 -0.01 0.43 -0.75 4.62 4.29 3miyA1 PHE 575 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.11 3miyA1 PHE 575 HB3 -0.03 -0.08 -0.33 -0.04 3.06 2.59 3miyA1 PHE 575 HD2 0.01 -0.01 -0.17 -0.04 7.28 7.07 3miyA1 PHE 575 HE2 0.06 -0.06 -0.10 -0.04 7.38 7.23 3miyA1 PHE 575 HZ -0.01 -0.09 -0.06 -0.04 7.32 7.12 3miyA1 ARG 576 H -0.68 0.19 0.19 -0.55 8.46 7.60 3miyA1 ARG 576 HA -0.58 0.13 0.66 -0.75 4.34 3.80 3miyA1 ARG 576 HB2 -0.19 -0.04 0.01 -0.04 1.90 1.63 3miyA1 ARG 576 HB3 -0.33 0.01 0.03 -0.04 1.80 1.47 3miyA1 ARG 576 HG2 -0.09 0.17 -0.39 -0.04 1.67 1.32 3miyA1 ARG 576 HG3 -0.02 -0.04 -0.05 -0.04 1.67 1.51 3miyA1 ARG 576 HD2 -0.39 -0.09 0.04 -0.04 3.22 2.73 3miyA1 ARG 576 HD3 -0.27 0.12 0.13 -0.04 3.22 3.16 3miyA1 LEU 577 H -1.11 0.14 0.06 -0.55 8.37 6.92 3miyA1 LEU 577 HA -0.71 -0.06 0.43 -0.75 4.35 3.27 3miyA1 LEU 577 HB2 -1.07 0.03 0.08 -0.04 1.64 0.63 3miyA1 LEU 577 HB3 -1.60 0.07 0.02 -0.04 1.64 0.08 3miyA1 LEU 577 HG -1.42 0.02 0.05 -0.04 1.64 0.25 3miyA1 LEU 577 HD13 -1.43 0.02 0.02 -0.04 0.93 -0.50 3miyA1 LEU 577 HD23 -1.99 -0.01 0.06 -0.04 0.89 -1.08 3miyA1 TYR 578 H -0.15 -0.00 0.15 -0.55 8.29 7.73 3miyA1 TYR 578 HA 0.03 0.09 0.37 -0.75 4.56 4.30 3miyA1 TYR 578 HB2 0.01 0.03 0.06 -0.04 3.06 3.12 3miyA1 TYR 578 HB3 0.04 0.00 0.11 -0.04 2.98 3.09 3miyA1 TYR 578 HD2 0.10 0.08 -0.39 -0.04 7.15 6.91 3miyA1 TYR 578 HE2 0.13 -0.03 -0.08 -0.04 6.85 6.83 3miyA1 LYS 579 H -0.17 0.08 0.11 -0.55 8.42 7.88 3miyA1 LYS 579 HA -0.34 0.15 0.63 -0.75 4.32 4.00 3miyA1 LYS 579 HB2 -1.92 -0.02 0.07 -0.04 1.87 -0.05 3miyA1 LYS 579 HB3 -0.43 -0.06 0.11 -0.04 1.79 1.36 3miyA1 LYS 579 HG2 -0.24 0.29 -0.26 -0.04 1.46 1.22 3miyA1 LYS 579 HG3 -0.42 -0.09 -0.06 -0.04 1.46 0.86 3miyA1 LYS 579 HD2 -0.14 -0.00 -0.33 -0.04 1.69 1.18 3miyA1 LYS 579 HD3 -0.30 -0.09 -0.07 -0.04 1.68 1.18 3miyA1 LYS 579 HE2 -0.10 -0.13 -0.06 -0.04 2.99 2.65 3miyA1 LYS 579 HE3 -0.16 -0.08 -0.08 -0.04 2.99 2.64 3miyA1 PRO 580 HA 0.12 0.07 0.50 -0.51 4.44 4.61 3miyA1 PRO 580 HB2 -0.09 -0.05 -0.20 -0.04 2.28 1.89 3miyA1 PRO 580 HB3 -0.22 0.06 -0.02 -0.04 2.02 1.79 3miyA1 PRO 580 HG2 -0.39 -0.00 -0.05 -0.04 2.03 1.55 3miyA1 PRO 580 HG3 -0.86 0.09 -0.01 -0.04 2.03 1.21 3miyA1 PRO 580 HD2 -0.08 0.00 0.15 -0.04 3.68 3.71 3miyA1 PRO 580 HD3 0.11 0.37 0.30 -0.04 3.65 4.39 3miyA1 ARG 581 H -0.00 0.14 0.15 -0.55 8.46 8.19 3miyA1 ARG 581 HA -0.03 0.11 0.28 -0.75 4.34 3.95 3miyA1 ARG 581 HB2 -0.01 0.01 0.03 -0.04 1.90 1.89 3miyA1 ARG 581 HB3 -0.02 0.02 0.12 -0.04 1.80 1.88 3miyA1 ARG 581 HG2 -0.01 -0.05 0.16 -0.04 1.67 1.73 3miyA1 ARG 581 HG3 -0.00 0.02 0.02 -0.04 1.67 1.67 3miyA1 ARG 581 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 3miyA1 ARG 581 HD3 -0.02 -0.00 0.04 -0.04 3.22 3.20 3miyA1 LEU 582 H 0.02 0.13 -0.20 -0.55 8.37 7.77 3miyA1 LEU 582 HA 0.06 0.07 0.43 -0.75 4.35 4.16 3miyA1 LEU 582 HB2 0.10 0.25 0.09 -0.04 1.64 2.04 3miyA1 LEU 582 HB3 0.16 -0.11 0.07 -0.04 1.64 1.72 3miyA1 LEU 582 HG 0.03 -0.06 -0.01 -0.04 1.64 1.56 3miyA1 LEU 582 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 3miyA1 LEU 582 HD23 0.04 -0.02 0.01 -0.04 0.89 0.89 3miyA1 ALA 583 H -0.03 0.35 -0.49 -0.55 8.40 7.69 3miyA1 ALA 583 HA -0.46 -0.01 0.74 -0.75 4.34 3.84 3miyA1 ALA 583 HB3 -0.32 0.02 0.01 -0.04 1.41 1.07 3miyA1 SER 584 H -0.14 0.08 0.15 -0.55 8.46 8.00 3miyA1 SER 584 HA -0.04 0.21 0.48 -0.75 4.49 4.38 3miyA1 SER 584 HB2 0.08 0.00 0.16 -0.04 3.95 4.16 3miyA1 SER 584 HB3 0.04 0.14 0.13 -0.04 3.93 4.21 3miyA1 THR 585 H -0.11 0.20 0.15 -0.55 8.28 7.97 3miyA1 THR 585 HA -0.04 0.14 0.44 -0.75 4.39 4.18 3miyA1 THR 585 HB -0.12 0.07 0.13 -0.04 4.32 4.36 3miyA1 THR 585 HG23 -0.52 0.01 0.06 -0.04 1.22 0.73 3miyA1 HIS 586 H -0.30 0.09 -0.18 -0.55 8.41 7.48 3miyA1 HIS 586 HA -0.01 0.10 0.35 -0.75 4.63 4.32 3miyA1 HIS 586 HB2 -0.03 -0.01 0.02 -0.04 3.26 3.20 3miyA1 HIS 586 HB3 -0.01 0.07 0.01 -0.04 3.20 3.23 3miyA1 HIS 586 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.93 3miyA1 HIS 586 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 3miyA1 VAL 587 H -0.01 0.04 -0.26 -0.55 8.24 7.46 3miyA1 VAL 587 HA -0.09 0.07 0.43 -0.75 4.13 3.78 3miyA1 VAL 587 HB -0.34 0.03 0.11 -0.04 2.12 1.88 3miyA1 VAL 587 HG13 -0.94 0.02 -0.13 -0.04 0.97 -0.12 3miyA1 VAL 587 HG23 -0.17 0.01 0.04 -0.04 0.95 0.79 3miyA1 TYR 588 H -0.01 0.59 -0.24 -0.55 8.29 8.09 3miyA1 TYR 588 HA -0.20 0.02 0.37 -0.75 4.56 4.00 3miyA1 TYR 588 HB2 -0.11 0.10 -0.01 -0.04 3.06 3.00 3miyA1 TYR 588 HB3 -0.10 0.07 0.05 -0.04 2.98 2.95 3miyA1 TYR 588 HD2 -0.03 -0.02 -0.05 -0.04 7.15 7.01 3miyA1 TYR 588 HE2 0.15 0.10 -0.15 -0.04 6.85 6.91 3miyA1 GLN 589 H -0.05 0.52 -0.21 -0.55 8.47 8.18 3miyA1 GLN 589 HA -0.27 0.03 0.45 -0.75 4.36 3.82 3miyA1 GLN 589 HB2 -0.00 0.17 0.16 -0.04 2.15 2.44 3miyA1 GLN 589 HB3 -0.00 -0.04 -0.02 -0.04 2.02 1.92 3miyA1 GLN 589 HG2 -0.07 -0.03 0.01 -0.04 2.40 2.27 3miyA1 GLN 589 HG3 -0.06 0.15 0.03 -0.04 2.39 2.48 3miyA1 GLN 589 HE21 0.07 -0.03 -0.03 -0.04 6.97 6.94 3miyA1 GLN 589 HE22 0.08 0.02 -0.02 -0.04 7.69 7.72 3miyA1 ILE 590 H -0.08 0.39 -0.22 -0.55 8.25 7.79 3miyA1 ILE 590 HA 0.06 0.02 0.42 -0.75 4.18 3.93 3miyA1 ILE 590 HB -0.07 0.16 0.16 -0.04 1.89 2.09 3miyA1 ILE 590 HG12 0.03 -0.04 -0.02 -0.04 1.49 1.41 3miyA1 ILE 590 HG13 0.02 0.14 0.04 -0.04 1.21 1.37 3miyA1 ILE 590 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3miyA1 ILE 590 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 3miyA1 MET 591 H -0.33 0.47 -0.10 -0.55 8.47 7.96 3miyA1 MET 591 HA -0.80 -0.02 0.45 -0.75 4.52 3.40 3miyA1 MET 591 HB2 -0.64 0.16 0.15 -0.04 2.15 1.77 3miyA1 MET 591 HB3 -1.76 -0.00 -0.03 -0.04 2.03 0.19 3miyA1 MET 591 HG2 -0.40 -0.01 0.03 -0.04 2.63 2.21 3miyA1 MET 591 HG3 -0.29 0.11 0.00 -0.04 2.56 2.35 3miyA1 MET 591 HE3 -0.06 -0.03 -0.31 -0.04 2.10 1.65 3miyA1 ASN 592 H -0.61 0.54 -0.23 -0.55 8.53 7.69 3miyA1 ASN 592 HA -0.22 0.04 0.38 -0.75 4.76 4.21 3miyA1 ASN 592 HB2 -0.48 0.11 0.13 -0.04 2.88 2.60 3miyA1 ASN 592 HB3 -0.30 -0.04 -0.03 -0.04 2.79 2.38 3miyA1 ASN 592 HD21 -1.35 -0.05 -0.07 -0.04 7.03 5.51 3miyA1 ASN 592 HD22 -0.89 0.11 -0.10 -0.04 7.74 6.82 3miyA1 HIS 593 H -0.31 0.37 -0.27 -0.55 8.41 7.65 3miyA1 HIS 593 HA -0.09 0.06 0.58 -0.75 4.63 4.42 3miyA1 HIS 593 HB2 -0.15 0.08 0.19 -0.04 3.26 3.35 3miyA1 HIS 593 HB3 -0.10 -0.04 0.06 -0.04 3.20 3.09 3miyA1 HIS 593 HD2 -0.05 0.03 0.03 -0.04 6.97 6.93 3miyA1 HIS 593 HE1 -0.05 -0.07 -0.07 -0.04 7.75 7.52 3miyA1 CYS 594 H -0.31 0.47 -0.12 -0.55 8.50 8.00 3miyA1 CYS 594 HA -0.08 -0.00 0.53 -0.75 4.58 4.27 3miyA1 CYS 594 HB2 -0.75 0.19 0.19 -0.04 2.97 2.55 3miyA1 CYS 594 HB3 -0.20 0.05 0.08 -0.04 2.97 2.86 3miyA1 TRP 595 H -0.28 0.18 -0.63 -0.55 7.97 6.69 3miyA1 TRP 595 HA -1.01 0.13 0.72 -0.75 4.62 3.70 3miyA1 TRP 595 HB2 -0.44 0.02 0.08 -0.04 3.23 2.85 3miyA1 TRP 595 HB3 -0.76 -0.04 0.14 -0.04 3.23 2.53 3miyA1 TRP 595 HD1 -1.86 0.07 -0.16 -0.04 7.22 5.23 3miyA1 TRP 595 HE1 -0.52 -0.08 -0.14 -0.04 10.20 9.42 3miyA1 TRP 595 HE3 -0.39 0.02 -0.14 -0.04 7.59 7.03 3miyA1 TRP 595 HZ2 -0.20 -0.00 -0.33 -0.04 7.44 6.87 3miyA1 TRP 595 HZ3 -0.19 0.12 -0.11 -0.04 7.13 6.91 3miyA1 TRP 595 HH2 -0.03 0.00 -0.08 -0.04 7.19 7.04 3miyA1 LYS 596 H 0.11 0.24 -0.51 -0.55 8.42 7.70 3miyA1 LYS 596 HA 0.15 0.02 0.52 -0.75 4.32 4.25 3miyA1 LYS 596 HB2 0.12 0.10 -0.12 -0.04 1.87 1.93 3miyA1 LYS 596 HB3 0.11 -0.17 -0.07 -0.04 1.79 1.62 3miyA1 LYS 596 HG2 0.06 0.13 0.09 -0.04 1.46 1.70 3miyA1 LYS 596 HG3 0.11 0.10 -0.03 -0.04 1.46 1.60 3miyA1 LYS 596 HD2 0.07 -0.11 0.03 -0.04 1.69 1.64 3miyA1 LYS 596 HD3 0.06 0.02 0.04 -0.04 1.68 1.75 3miyA1 LYS 596 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 3miyA1 LYS 596 HE3 0.11 -0.00 0.01 -0.04 2.99 3.07 3miyA1 GLU 597 H 0.16 0.10 0.15 -0.55 8.60 8.46 3miyA1 GLU 597 HA 0.21 0.10 0.29 -0.75 4.29 4.14 3miyA1 GLU 597 HB2 0.12 0.09 0.15 -0.04 2.09 2.41 3miyA1 GLU 597 HB3 0.08 -0.10 0.09 -0.04 1.99 2.03 3miyA1 GLU 597 HG2 0.03 -0.00 0.06 -0.04 2.34 2.38 3miyA1 GLU 597 HG3 0.06 0.09 0.03 -0.04 2.34 2.47 3miyA1 ARG 598 H 0.09 0.05 -0.11 -0.55 8.46 7.93 3miyA1 ARG 598 HA 0.04 0.17 0.68 -0.75 4.34 4.47 3miyA1 ARG 598 HB2 0.05 -0.01 0.08 -0.04 1.90 1.98 3miyA1 ARG 598 HB3 0.03 -0.09 0.00 -0.04 1.80 1.70 3miyA1 ARG 598 HG2 0.02 0.03 0.00 -0.04 1.67 1.69 3miyA1 ARG 598 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.62 3miyA1 ARG 598 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 3miyA1 ARG 598 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 3miyA1 PRO 599 HA 0.07 0.18 0.39 -0.51 4.44 4.57 3miyA1 PRO 599 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 3miyA1 PRO 599 HB3 0.03 -0.08 0.02 -0.04 2.02 1.95 3miyA1 PRO 599 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 3miyA1 PRO 599 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 3miyA1 PRO 599 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 3miyA1 PRO 599 HD3 0.01 0.33 0.32 -0.04 3.65 4.27 3miyA1 GLU 600 H 0.02 0.08 -0.23 -0.55 8.60 7.93 3miyA1 GLU 600 HA 0.01 0.10 0.39 -0.75 4.29 4.04 3miyA1 GLU 600 HB2 0.00 0.04 0.02 -0.04 2.09 2.12 3miyA1 GLU 600 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 3miyA1 GLU 600 HG2 0.02 -0.04 -0.08 -0.04 2.34 2.20 3miyA1 GLU 600 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 3miyA1 ASP 601 H 0.04 0.27 -0.46 -0.55 8.40 7.70 3miyA1 ASP 601 HA 0.02 0.09 0.67 -0.75 4.63 4.66 3miyA1 ASP 601 HB2 0.06 0.11 0.03 -0.04 2.71 2.87 3miyA1 ASP 601 HB3 0.06 0.01 0.07 -0.04 2.70 2.79 3miyA1 ARG 602 H 0.04 0.21 -0.27 -0.55 8.46 7.89 3miyA1 ARG 602 HA 0.02 0.30 0.69 -0.75 4.34 4.60 3miyA1 ARG 602 HB2 0.03 0.01 0.15 -0.04 1.90 2.05 3miyA1 ARG 602 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 3miyA1 ARG 602 HG2 0.11 0.12 0.01 -0.04 1.67 1.86 3miyA1 ARG 602 HG3 0.13 -0.03 -0.07 -0.04 1.67 1.65 3miyA1 ARG 602 HD2 0.14 -0.16 0.07 -0.04 3.22 3.23 3miyA1 ARG 602 HD3 0.27 0.11 0.08 -0.04 3.22 3.64 3miyA1 PRO 603 HA -0.07 0.06 0.57 -0.51 4.44 4.48 3miyA1 PRO 603 HB2 -0.10 -0.05 -0.05 -0.04 2.28 2.04 3miyA1 PRO 603 HB3 -0.10 0.04 0.03 -0.04 2.02 1.94 3miyA1 PRO 603 HG2 -0.12 -0.03 -0.02 -0.04 2.03 1.82 3miyA1 PRO 603 HG3 -0.09 0.03 -0.01 -0.04 2.03 1.92 3miyA1 PRO 603 HD2 -0.05 0.14 0.03 -0.04 3.68 3.75 3miyA1 PRO 603 HD3 -0.05 0.21 0.10 -0.04 3.65 3.88 3miyA1 ALA 604 H -0.07 0.11 0.15 -0.55 8.40 8.05 3miyA1 ALA 604 HA -0.13 0.14 0.60 -0.75 4.34 4.20 3miyA1 ALA 604 HB3 -0.02 0.00 0.12 -0.04 1.41 1.48 3miyA1 PHE 605 H -0.05 0.20 0.11 -0.55 8.34 8.04 3miyA1 PHE 605 HA -0.16 0.11 0.37 -0.75 4.62 4.18 3miyA1 PHE 605 HB2 -0.09 -0.01 0.06 -0.04 3.15 3.07 3miyA1 PHE 605 HB3 -0.15 0.10 -0.08 -0.04 3.06 2.88 3miyA1 PHE 605 HD2 -0.27 -0.02 0.02 -0.04 7.28 6.97 3miyA1 PHE 605 HE2 -0.29 -0.00 -0.01 -0.04 7.38 7.04 3miyA1 PHE 605 HZ 0.09 0.08 -0.39 -0.04 7.32 7.06 3miyA1 SER 606 H 0.06 0.08 -0.21 -0.55 8.46 7.85 3miyA1 SER 606 HA 0.02 0.12 0.40 -0.75 4.49 4.28 3miyA1 SER 606 HB2 0.01 0.07 0.03 -0.04 3.95 4.01 3miyA1 SER 606 HB3 0.02 0.06 0.09 -0.04 3.93 4.06 3miyA1 ARG 607 H -0.02 0.15 -0.30 -0.55 8.46 7.73 3miyA1 ARG 607 HA -0.02 0.14 0.68 -0.75 4.34 4.39 3miyA1 ARG 607 HB2 -0.05 0.01 0.11 -0.04 1.90 1.92 3miyA1 ARG 607 HB3 -0.05 0.04 0.02 -0.04 1.80 1.77 3miyA1 ARG 607 HG2 -0.03 -0.07 -0.00 -0.04 1.67 1.53 3miyA1 ARG 607 HG3 -0.03 0.06 0.01 -0.04 1.67 1.67 3miyA1 ARG 607 HD2 -0.01 -0.01 -0.25 -0.04 3.22 2.91 3miyA1 ARG 607 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.14 3miyA1 LEU 608 H -0.06 0.68 -0.03 -0.55 8.37 8.41 3miyA1 LEU 608 HA -0.05 0.03 0.39 -0.75 4.35 3.96 3miyA1 LEU 608 HB2 -0.15 0.18 -0.06 -0.04 1.64 1.56 3miyA1 LEU 608 HB3 -0.10 0.04 -0.04 -0.04 1.64 1.50 3miyA1 LEU 608 HG -0.10 0.05 -0.04 -0.04 1.64 1.50 3miyA1 LEU 608 HD13 -0.31 0.01 -0.08 -0.04 0.93 0.50 3miyA1 LEU 608 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 3miyA1 LEU 609 H -0.01 0.58 -0.31 -0.55 8.37 8.08 3miyA1 LEU 609 HA 0.01 0.01 0.37 -0.75 4.35 3.98 3miyA1 LEU 609 HB2 0.00 0.10 0.03 -0.04 1.64 1.73 3miyA1 LEU 609 HB3 0.01 0.14 0.06 -0.04 1.64 1.79 3miyA1 LEU 609 HG 0.02 -0.03 -0.20 -0.04 1.64 1.39 3miyA1 LEU 609 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3miyA1 LEU 609 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 3miyA1 ARG 610 H -0.01 0.29 -0.30 -0.55 8.46 7.89 3miyA1 ARG 610 HA 0.00 0.03 0.46 -0.75 4.34 4.08 3miyA1 ARG 610 HB2 -0.01 0.13 0.16 -0.04 1.90 2.13 3miyA1 ARG 610 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.74 3miyA1 ARG 610 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 3miyA1 ARG 610 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 3miyA1 ARG 610 HD2 0.00 -0.14 0.02 -0.04 3.22 3.06 3miyA1 ARG 610 HD3 -0.00 0.14 0.14 -0.04 3.22 3.46 3miyA1 GLN 611 H -0.01 0.44 -0.15 -0.55 8.47 8.20 3miyA1 GLN 611 HA -0.01 0.04 0.53 -0.75 4.36 4.15 3miyA1 GLN 611 HB2 -0.02 0.11 0.16 -0.04 2.15 2.35 3miyA1 GLN 611 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 3miyA1 GLN 611 HG2 -0.06 -0.03 0.00 -0.04 2.40 2.28 3miyA1 GLN 611 HG3 -0.04 0.10 0.01 -0.04 2.39 2.42 3miyA1 GLN 611 HE21 -0.14 0.02 -0.06 -0.04 6.97 6.74 3miyA1 GLN 611 HE22 -0.09 -0.02 -0.07 -0.04 7.69 7.47 3miyA1 LEU 612 H 0.02 0.63 -0.10 -0.55 8.37 8.37 3miyA1 LEU 612 HA 0.05 0.01 0.46 -0.75 4.35 4.11 3miyA1 LEU 612 HB2 0.07 0.15 0.14 -0.04 1.64 1.95 3miyA1 LEU 612 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.63 3miyA1 LEU 612 HG 0.10 0.08 0.01 -0.04 1.64 1.79 3miyA1 LEU 612 HD13 0.27 -0.02 -0.17 -0.04 0.93 0.97 3miyA1 LEU 612 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.95 3miyA1 ALA 613 H 0.02 0.50 -0.14 -0.55 8.40 8.24 3miyA1 ALA 613 HA 0.03 0.01 0.40 -0.75 4.34 4.02 3miyA1 ALA 613 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 3miyA1 ALA 614 H 0.00 0.52 -0.25 -0.55 8.40 8.12 3miyA1 ALA 614 HA -0.01 0.01 0.41 -0.75 4.34 4.00 3miyA1 ALA 614 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 3miyA1 ILE 615 H -0.00 0.41 -0.26 -0.55 8.25 7.84 3miyA1 ILE 615 HA -0.08 0.03 0.44 -0.75 4.18 3.82 3miyA1 ILE 615 HB 0.02 0.14 0.11 -0.04 1.89 2.11 3miyA1 ILE 615 HG12 -0.02 -0.06 -0.02 -0.04 1.49 1.35 3miyA1 ILE 615 HG13 0.00 0.30 0.08 -0.04 1.21 1.55 3miyA1 ILE 615 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.71 3miyA1 ILE 615 HD13 0.05 -0.06 -0.18 -0.04 0.88 0.64 3miyA1 ALA 616 H 0.01 0.40 -0.16 -0.55 8.40 8.10 3miyA1 ALA 616 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 3miyA1 ALA 616 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3miyA1 ALA 617 H -0.00 0.46 -0.20 -0.55 8.40 8.11 3miyA1 ALA 617 HA -0.00 0.02 0.40 -0.75 4.34 4.00 3miyA1 ALA 617 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 3miyA1 SER 618 H -0.04 0.33 -0.33 -0.55 8.46 7.88 3miyA1 SER 618 HA -0.04 0.01 0.44 -0.75 4.49 4.15 3miyA1 SER 618 HB2 -0.09 -0.11 0.08 -0.04 3.95 3.78 3miyA1 SER 618 HB3 -0.08 0.09 0.12 -0.04 3.93 4.02 3miyA1 GLY 619 H -0.03 0.32 -0.37 -0.55 8.43 7.81 3miyA1 GLY 619 HA2 -0.01 0.06 0.14 -0.51 4.01 3.69 3miyA1 GLY 619 HA3 -0.02 0.15 0.47 -0.51 4.01 4.11