============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 -10.166 6.629 4.467 -99.200 -91.000 PHE 6 1.000 -3.496 1.067 2.329 -99.200 -91.000 TYR 11 0.840 -7.052 -3.421 -0.828 -99.200 -91.000 PHE 36 1.000 4.534 14.281 -3.027 -99.200 -91.000 PHE 39 1.000 3.277 2.328 -1.772 -99.200 -91.000 TYR 52 0.840 4.154 -11.483 -0.560 -99.200 -91.000 PHE 54 1.000 11.676 -3.782 -1.773 -99.200 -91.000 PHE 61 1.000 -3.394 10.147 -1.939 -99.200 -91.000 PHE 80 1.000 3.563 -27.939 -4.479 -99.200 -91.000 PHE 86 1.000 1.839 -7.769 0.042 -99.200 -91.000 HIS 89 0.900 2.047 -2.431 8.240 -99.200 -91.000 HIS 109 0.900 -1.099 20.249 4.842 -99.200 -91.000 PHE 127 1.000 -6.836 -16.547 -1.901 -99.200 -91.000 HIS 131 0.900 -0.828 -27.250 -1.090 -99.200 -91.000 PHE 135 1.000 -13.785 -22.189 2.681 -99.200 -91.000 PHE 137 1.000 -15.837 -14.191 -5.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fwsA12 VAL 371 HA -0.02 0.01 0.27 -0.75 4.13 3.64 2fwsA12 VAL 371 HB -0.02 0.09 -0.03 -0.04 2.12 2.13 2fwsA12 VAL 371 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 2fwsA12 VAL 371 HG23 0.00 -0.03 -0.14 -0.04 0.95 0.73 2fwsA12 SER 372 H -0.01 0.40 0.08 -0.55 8.46 8.38 2fwsA12 SER 372 HA -0.03 0.29 0.86 -0.75 4.49 4.85 2fwsA12 SER 372 HB2 -0.01 -0.28 0.14 -0.04 3.95 3.77 2fwsA12 SER 372 HB3 -0.08 -0.01 0.03 -0.04 3.93 3.84 2fwsA12 LYS 373 H -0.04 0.71 0.26 -0.55 8.42 8.80 2fwsA12 LYS 373 HA 0.02 0.19 0.75 -0.75 4.32 4.53 2fwsA12 LYS 373 HB2 0.22 -0.08 0.03 -0.04 1.87 1.99 2fwsA12 LYS 373 HB3 0.33 -0.06 -0.06 -0.04 1.79 1.95 2fwsA12 LYS 373 HG2 0.05 0.12 -0.54 -0.04 1.46 1.04 2fwsA12 LYS 373 HG3 0.07 -0.05 -0.13 -0.04 1.46 1.31 2fwsA12 LYS 373 HD2 0.07 -0.05 -0.13 -0.04 1.69 1.53 2fwsA12 LYS 373 HD3 0.04 0.19 0.13 -0.04 1.68 1.99 2fwsA12 LYS 373 HE2 0.01 -0.13 -0.04 -0.04 2.99 2.79 2fwsA12 LYS 373 HE3 0.01 0.03 -0.11 -0.04 2.99 2.88 2fwsA12 ILE 374 H -0.02 0.25 0.13 -0.55 8.25 8.06 2fwsA12 ILE 374 HA -0.41 0.30 0.90 -0.75 4.18 4.22 2fwsA12 ILE 374 HB -0.11 -0.06 0.12 -0.04 1.89 1.79 2fwsA12 ILE 374 HG12 -0.22 -0.04 -0.23 -0.04 1.49 0.95 2fwsA12 ILE 374 HG13 -0.24 -0.00 -0.12 -0.04 1.21 0.80 2fwsA12 ILE 374 HG23 -0.22 -0.00 -0.16 -0.04 0.93 0.51 2fwsA12 ILE 374 HD13 -0.98 0.03 -0.15 -0.04 0.88 -0.25 2fwsA12 PHE 375 H -0.56 0.79 0.31 -0.55 8.34 8.33 2fwsA12 PHE 375 HA -0.19 -0.00 0.57 -0.75 4.62 4.25 2fwsA12 PHE 375 HB2 0.03 0.12 -0.00 -0.04 3.15 3.26 2fwsA12 PHE 375 HB3 -0.03 -0.23 0.07 -0.04 3.06 2.83 2fwsA12 PHE 375 HD2 -0.00 0.09 -0.39 -0.04 7.28 6.94 2fwsA12 PHE 375 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 2fwsA12 PHE 375 HZ -0.01 -0.03 -0.10 -0.04 7.32 7.14 2fwsA12 PHE 376 H 0.22 0.08 0.13 -0.55 8.34 8.22 2fwsA12 PHE 376 HA 0.12 0.15 0.78 -0.75 4.62 4.91 2fwsA12 PHE 376 HB2 0.19 0.13 0.12 -0.04 3.15 3.55 2fwsA12 PHE 376 HB3 0.32 -0.05 0.09 -0.04 3.06 3.37 2fwsA12 PHE 376 HD2 0.06 -0.01 -0.13 -0.04 7.28 7.15 2fwsA12 PHE 376 HE2 -0.03 0.00 -0.24 -0.04 7.38 7.08 2fwsA12 PHE 376 HZ 0.03 0.02 -0.31 -0.04 7.32 7.02 2fwsA12 GLU 377 H 0.34 0.68 0.40 -0.55 8.60 9.46 2fwsA12 GLU 377 HA 0.23 0.08 0.48 -0.75 4.29 4.32 2fwsA12 GLU 377 HB2 0.14 0.02 0.09 -0.04 2.09 2.31 2fwsA12 GLU 377 HB3 0.20 -0.09 0.15 -0.04 1.99 2.20 2fwsA12 GLU 377 HG2 0.08 0.01 -0.07 -0.04 2.34 2.31 2fwsA12 GLU 377 HG3 0.10 0.02 0.04 -0.04 2.34 2.45 2fwsA12 GLN 378 H 0.24 0.01 0.01 -0.55 8.47 8.18 2fwsA12 GLN 378 HA -0.10 0.23 0.88 -0.75 4.36 4.62 2fwsA12 GLN 378 HB2 -1.54 -0.06 0.01 -0.04 2.15 0.52 2fwsA12 GLN 378 HB3 -0.63 0.00 0.16 -0.04 2.02 1.51 2fwsA12 GLN 378 HG2 -0.17 -0.06 -0.11 -0.04 2.40 2.02 2fwsA12 GLN 378 HG3 -0.42 0.04 0.09 -0.04 2.39 2.05 2fwsA12 GLN 378 HE21 -0.22 0.11 0.14 -0.04 6.97 6.96 2fwsA12 GLN 378 HE22 -0.10 -0.01 0.08 -0.04 7.69 7.63 2fwsA12 GLY 379 H -0.17 0.11 0.22 -0.55 8.43 8.05 2fwsA12 GLY 379 HA2 0.01 0.24 0.95 -0.51 4.01 4.71 2fwsA12 GLY 379 HA3 -0.04 0.05 0.37 -0.51 4.01 3.88 2fwsA12 THR 380 H -0.24 0.05 0.22 -0.55 8.28 7.76 2fwsA12 THR 380 HA -0.10 0.33 0.94 -0.75 4.39 4.81 2fwsA12 THR 380 HB -0.11 -0.04 0.08 -0.04 4.32 4.21 2fwsA12 THR 380 HG23 -0.09 0.00 -0.04 -0.04 1.22 1.06 2fwsA12 TYR 381 H -0.01 0.90 0.39 -0.55 8.29 9.02 2fwsA12 TYR 381 HA -0.07 0.14 0.85 -0.75 4.56 4.73 2fwsA12 TYR 381 HB2 -0.17 -0.03 -0.04 -0.04 3.06 2.79 2fwsA12 TYR 381 HB3 -0.09 0.04 -0.08 -0.04 2.98 2.81 2fwsA12 TYR 381 HD2 -0.12 0.05 -0.21 -0.04 7.15 6.83 2fwsA12 TYR 381 HE2 -0.08 0.07 -0.07 -0.04 6.85 6.73 2fwsA12 GLN 382 H 0.03 0.23 0.16 -0.55 8.47 8.34 2fwsA12 GLN 382 HA -0.05 0.41 1.10 -0.75 4.36 5.06 2fwsA12 GLN 382 HB2 0.07 -0.02 0.07 -0.04 2.15 2.23 2fwsA12 GLN 382 HB3 0.26 0.02 0.06 -0.04 2.02 2.33 2fwsA12 GLN 382 HG2 0.21 -0.01 -0.06 -0.04 2.40 2.50 2fwsA12 GLN 382 HG3 -0.04 0.05 -0.17 -0.04 2.39 2.19 2fwsA12 GLN 382 HE21 0.04 0.00 -0.05 -0.04 6.97 6.93 2fwsA12 GLN 382 HE22 -0.03 0.03 -0.05 -0.04 7.69 7.59 2fwsA12 CYS 383 H -0.00 0.49 0.30 -0.55 8.50 8.74 2fwsA12 CYS 383 HA 0.05 0.15 0.69 -0.75 4.58 4.72 2fwsA12 CYS 383 HB2 0.02 0.02 -0.24 -0.04 2.97 2.72 2fwsA12 CYS 383 HB3 0.00 0.00 -0.17 -0.04 2.97 2.76 2fwsA12 LEU 384 H 0.05 0.18 0.14 -0.55 8.37 8.20 2fwsA12 LEU 384 HA 0.12 0.22 0.70 -0.75 4.35 4.64 2fwsA12 LEU 384 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 2fwsA12 LEU 384 HB3 0.05 -0.11 -0.06 -0.04 1.64 1.48 2fwsA12 LEU 384 HG 0.03 0.05 0.00 -0.04 1.64 1.68 2fwsA12 LEU 384 HD13 0.07 0.09 0.02 -0.04 0.93 1.06 2fwsA12 LEU 384 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.84 2fwsA12 GLU 385 H 0.08 0.80 0.20 -0.55 8.60 9.14 2fwsA12 GLU 385 HA 0.07 0.06 0.33 -0.75 4.29 4.00 2fwsA12 GLU 385 HB2 0.06 -0.07 -0.02 -0.04 2.09 2.02 2fwsA12 GLU 385 HB3 0.05 0.14 0.26 -0.04 1.99 2.39 2fwsA12 GLU 385 HG2 0.03 0.00 -0.11 -0.04 2.34 2.21 2fwsA12 GLU 385 HG3 0.05 0.02 0.08 -0.04 2.34 2.44 2fwsA12 ASN 386 H 0.04 0.12 -0.16 -0.55 8.53 7.99 2fwsA12 ASN 386 HA 0.02 0.20 0.57 -0.75 4.76 4.80 2fwsA12 ASN 386 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 2fwsA12 ASN 386 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 2fwsA12 ASN 386 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 2fwsA12 ASN 386 HD22 0.02 0.03 -0.13 -0.04 7.74 7.62 2fwsA12 CYS 387 H 0.03 0.38 -0.80 -0.55 8.50 7.57 2fwsA12 CYS 387 HA 0.02 0.14 0.57 -0.75 4.58 4.56 2fwsA12 CYS 387 HB2 0.03 -0.18 0.08 -0.04 2.97 2.86 2fwsA12 CYS 387 HB3 0.03 0.19 0.03 -0.04 2.97 3.18 2fwsA12 GLY 388 H 0.03 0.20 -0.29 -0.55 8.43 7.83 2fwsA12 GLY 388 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2fwsA12 GLY 388 HA3 0.01 0.18 0.78 -0.51 4.01 4.47 2fwsA12 THR 389 H 0.02 0.38 -0.15 -0.55 8.28 7.98 2fwsA12 THR 389 HA 0.03 0.33 0.87 -0.75 4.39 4.86 2fwsA12 THR 389 HB 0.02 -0.05 -0.14 -0.04 4.32 4.11 2fwsA12 THR 389 HG23 0.02 -0.01 -0.38 -0.04 1.22 0.80 2fwsA12 VAL 390 H 0.03 0.49 0.21 -0.55 8.24 8.42 2fwsA12 VAL 390 HA -0.00 0.21 0.96 -0.75 4.13 4.54 2fwsA12 VAL 390 HB -0.00 0.01 -0.16 -0.04 2.12 1.93 2fwsA12 VAL 390 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 2fwsA12 VAL 390 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.57 2fwsA12 ALA 391 H -0.02 0.19 0.04 -0.55 8.40 8.06 2fwsA12 ALA 391 HA -0.07 0.38 0.95 -0.75 4.34 4.85 2fwsA12 ALA 391 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.33 2fwsA12 LEU 392 H -0.15 0.76 0.31 -0.55 8.37 8.74 2fwsA12 LEU 392 HA -0.49 0.16 0.96 -0.75 4.35 4.23 2fwsA12 LEU 392 HB2 -0.20 -0.00 -0.04 -0.04 1.64 1.35 2fwsA12 LEU 392 HB3 -0.57 -0.00 -0.06 -0.04 1.64 0.96 2fwsA12 LEU 392 HG -1.29 0.00 -0.26 -0.04 1.64 0.06 2fwsA12 LEU 392 HD13 -0.20 -0.03 -0.37 -0.04 0.93 0.29 2fwsA12 LEU 392 HD23 -0.56 0.00 -0.21 -0.04 0.89 0.08 2fwsA12 THR 393 H 0.12 0.13 0.15 -0.55 8.28 8.13 2fwsA12 THR 393 HA 0.00 0.38 1.02 -0.75 4.39 5.04 2fwsA12 THR 393 HB 0.14 -0.09 0.12 -0.04 4.32 4.44 2fwsA12 THR 393 HG23 0.02 0.03 -0.15 -0.04 1.22 1.08 2fwsA12 ILE 394 H -0.02 0.94 0.36 -0.55 8.25 8.99 2fwsA12 ILE 394 HA -0.05 0.15 1.03 -0.75 4.18 4.55 2fwsA12 ILE 394 HB 0.06 -0.05 0.06 -0.04 1.89 1.92 2fwsA12 ILE 394 HG12 -0.51 -0.03 -0.29 -0.04 1.49 0.62 2fwsA12 ILE 394 HG13 -0.10 -0.00 -0.32 -0.04 1.21 0.75 2fwsA12 ILE 394 HG23 -0.09 0.01 -0.26 -0.04 0.93 0.55 2fwsA12 ILE 394 HD13 -0.24 -0.00 -0.22 -0.04 0.88 0.38 2fwsA12 ILE 395 H -0.24 0.80 0.36 -0.55 8.25 8.62 2fwsA12 ILE 395 HA -0.15 0.14 0.85 -0.75 4.18 4.27 2fwsA12 ILE 395 HB -0.73 0.03 0.01 -0.04 1.89 1.16 2fwsA12 ILE 395 HG12 0.03 -0.06 -0.10 -0.04 1.49 1.32 2fwsA12 ILE 395 HG13 0.07 0.03 -0.03 -0.04 1.21 1.24 2fwsA12 ILE 395 HG23 -0.16 0.00 -0.14 -0.04 0.93 0.60 2fwsA12 ILE 395 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 2fwsA12 ARG 396 H -0.18 0.59 0.37 -0.55 8.46 8.68 2fwsA12 ARG 396 HA -0.43 0.37 1.26 -0.75 4.34 4.78 2fwsA12 ARG 396 HB2 -0.51 -0.11 -0.06 -0.04 1.90 1.19 2fwsA12 ARG 396 HB3 -0.12 0.20 0.28 -0.04 1.80 2.12 2fwsA12 ARG 396 HG2 -0.16 -0.01 -0.11 -0.04 1.67 1.35 2fwsA12 ARG 396 HG3 -0.35 -0.04 -0.03 -0.04 1.67 1.20 2fwsA12 ARG 396 HD2 -0.70 -0.11 -0.04 -0.04 3.22 2.33 2fwsA12 ARG 396 HD3 -0.03 0.24 0.09 -0.04 3.22 3.48 2fwsA12 ARG 397 H -0.20 0.65 0.37 -0.55 8.46 8.73 2fwsA12 ARG 397 HA -0.02 0.14 0.98 -0.75 4.34 4.69 2fwsA12 ARG 397 HB2 0.21 0.03 0.09 -0.04 1.90 2.19 2fwsA12 ARG 397 HB3 0.09 -0.04 0.14 -0.04 1.80 1.95 2fwsA12 ARG 397 HG2 0.12 -0.01 -0.17 -0.04 1.67 1.57 2fwsA12 ARG 397 HG3 0.37 0.01 -0.03 -0.04 1.67 1.98 2fwsA12 ARG 397 HD2 0.07 -0.03 0.05 -0.04 3.22 3.27 2fwsA12 ARG 397 HD3 0.02 0.10 -0.05 -0.04 3.22 3.25 2fwsA12 GLY 398 H 0.01 0.10 0.18 -0.55 8.43 8.18 2fwsA12 GLY 398 HA2 0.01 0.21 0.34 -0.51 4.01 4.05 2fwsA12 GLY 398 HA3 -0.01 0.17 0.79 -0.51 4.01 4.45 2fwsA12 GLY 399 H -0.01 0.14 -0.02 -0.55 8.43 7.99 2fwsA12 GLY 399 HA2 -0.00 -0.00 0.31 -0.51 4.01 3.80 2fwsA12 GLY 399 HA3 -0.00 0.21 0.95 -0.51 4.01 4.65 2fwsA12 ASP 400 H -0.00 0.25 0.12 -0.55 8.40 8.23 2fwsA12 ASP 400 HA -0.00 0.21 1.02 -0.75 4.63 5.10 2fwsA12 ASP 400 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 2fwsA12 ASP 400 HB3 0.00 -0.02 -0.05 -0.04 2.70 2.59 2fwsA12 LEU 401 H -0.00 0.36 0.11 -0.55 8.37 8.29 2fwsA12 LEU 401 HA 0.01 0.14 0.83 -0.75 4.35 4.58 2fwsA12 LEU 401 HB2 0.00 0.09 -0.09 -0.04 1.64 1.61 2fwsA12 LEU 401 HB3 0.02 -0.14 -0.06 -0.04 1.64 1.43 2fwsA12 LEU 401 HG 0.01 0.01 -0.60 -0.04 1.64 1.01 2fwsA12 LEU 401 HD13 0.02 0.02 -0.17 -0.04 0.93 0.76 2fwsA12 LEU 401 HD23 0.02 0.01 0.02 -0.04 0.89 0.91 2fwsA12 THR 402 H 0.01 0.20 0.11 -0.55 8.28 8.05 2fwsA12 THR 402 HA 0.01 0.08 0.63 -0.75 4.39 4.35 2fwsA12 THR 402 HB 0.01 0.03 0.17 -0.04 4.32 4.50 2fwsA12 THR 402 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.18 2fwsA12 ASN 403 H 0.02 -0.12 -0.68 -0.55 8.53 7.20 2fwsA12 ASN 403 HA 0.00 0.02 0.36 -0.75 4.76 4.38 2fwsA12 ASN 403 HB2 0.04 -0.04 -0.03 -0.04 2.88 2.81 2fwsA12 ASN 403 HB3 0.01 0.07 -0.17 -0.04 2.79 2.66 2fwsA12 ASN 403 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2fwsA12 ASN 403 HD22 -0.38 0.03 -0.03 -0.04 7.74 7.31 2fwsA12 THR 404 H -0.00 0.10 0.14 -0.55 8.28 7.97 2fwsA12 THR 404 HA 0.01 0.71 1.15 -0.75 4.39 5.50 2fwsA12 THR 404 HB 0.13 -0.15 0.19 -0.04 4.32 4.45 2fwsA12 THR 404 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.95 2fwsA12 VAL 405 H 0.03 0.53 0.25 -0.55 8.24 8.51 2fwsA12 VAL 405 HA 0.12 0.16 0.96 -0.75 4.13 4.61 2fwsA12 VAL 405 HB -0.05 0.01 0.06 -0.04 2.12 2.10 2fwsA12 VAL 405 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 2fwsA12 VAL 405 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 2fwsA12 PHE 406 H 0.28 0.87 0.30 -0.55 8.34 9.23 2fwsA12 PHE 406 HA 0.12 0.38 0.98 -0.75 4.62 5.35 2fwsA12 PHE 406 HB2 0.04 -0.07 -0.14 -0.04 3.15 2.93 2fwsA12 PHE 406 HB3 0.05 -0.01 -0.13 -0.04 3.06 2.93 2fwsA12 PHE 406 HD2 0.02 -0.02 -0.39 -0.04 7.28 6.86 2fwsA12 PHE 406 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.17 2fwsA12 PHE 406 HZ 0.00 -0.00 -0.12 -0.04 7.32 7.16 2fwsA12 VAL 407 H 0.20 0.53 0.22 -0.55 8.24 8.64 2fwsA12 VAL 407 HA 0.15 0.29 1.23 -0.75 4.13 5.05 2fwsA12 VAL 407 HB 0.10 -0.02 -0.06 -0.04 2.12 2.10 2fwsA12 VAL 407 HG13 0.22 -0.00 -0.01 -0.04 0.97 1.14 2fwsA12 VAL 407 HG23 0.09 0.03 -0.08 -0.04 0.95 0.95 2fwsA12 ASP 408 H 0.14 0.58 0.31 -0.55 8.40 8.89 2fwsA12 ASP 408 HA 0.19 0.09 0.90 -0.75 4.63 5.05 2fwsA12 ASP 408 HB2 0.09 0.04 0.11 -0.04 2.71 2.90 2fwsA12 ASP 408 HB3 0.08 0.01 -0.04 -0.04 2.70 2.71 2fwsA12 PHE 409 H 0.03 0.73 0.48 -0.55 8.34 9.02 2fwsA12 PHE 409 HA 0.11 0.24 1.06 -0.75 4.62 5.27 2fwsA12 PHE 409 HB2 0.16 0.02 -0.02 -0.04 3.15 3.27 2fwsA12 PHE 409 HB3 0.11 -0.04 -0.29 -0.04 3.06 2.80 2fwsA12 PHE 409 HD2 0.07 0.00 -0.20 -0.04 7.28 7.11 2fwsA12 PHE 409 HE2 0.02 -0.05 -0.29 -0.04 7.38 7.03 2fwsA12 PHE 409 HZ 0.02 -0.04 -0.12 -0.04 7.32 7.13 2fwsA12 ARG 410 H 0.21 0.57 0.37 -0.55 8.46 9.06 2fwsA12 ARG 410 HA -0.11 0.29 0.51 -0.75 4.34 4.27 2fwsA12 ARG 410 HB2 0.01 -0.05 -0.04 -0.04 1.90 1.79 2fwsA12 ARG 410 HB3 -0.02 0.05 0.15 -0.04 1.80 1.93 2fwsA12 ARG 410 HG2 -0.18 -0.04 0.12 -0.04 1.67 1.53 2fwsA12 ARG 410 HG3 -0.15 0.12 -0.29 -0.04 1.67 1.32 2fwsA12 ARG 410 HD2 -0.08 -0.01 -0.07 -0.04 3.22 3.01 2fwsA12 ARG 410 HD3 -0.20 -0.03 0.00 -0.04 3.22 2.96 2fwsA12 THR 411 H 0.01 0.32 0.28 -0.55 8.28 8.33 2fwsA12 THR 411 HA 0.04 0.26 1.17 -0.75 4.39 5.10 2fwsA12 THR 411 HB -0.50 -0.01 0.07 -0.04 4.32 3.84 2fwsA12 THR 411 HG23 -0.36 0.06 -0.16 -0.04 1.22 0.72 2fwsA12 GLU 412 H 0.11 0.64 0.42 -0.55 8.60 9.23 2fwsA12 GLU 412 HA 0.13 0.20 0.88 -0.75 4.29 4.75 2fwsA12 GLU 412 HB2 0.40 0.11 0.05 -0.04 2.09 2.61 2fwsA12 GLU 412 HB3 0.22 -0.12 0.13 -0.04 1.99 2.18 2fwsA12 GLU 412 HG2 0.21 0.07 0.05 -0.04 2.34 2.63 2fwsA12 GLU 412 HG3 0.14 -0.24 0.15 -0.04 2.34 2.35 2fwsA12 ASP 413 H 0.11 0.21 0.16 -0.55 8.40 8.33 2fwsA12 ASP 413 HA 0.17 -0.07 0.33 -0.75 4.63 4.30 2fwsA12 ASP 413 HB2 0.09 0.50 0.19 -0.04 2.71 3.44 2fwsA12 ASP 413 HB3 0.08 -0.04 0.18 -0.04 2.70 2.88 2fwsA12 GLY 414 H 0.13 0.03 -0.15 -0.55 8.43 7.90 2fwsA12 GLY 414 HA2 0.11 0.01 0.33 -0.51 4.01 3.95 2fwsA12 GLY 414 HA3 0.14 0.23 0.68 -0.51 4.01 4.55 2fwsA12 THR 415 H 0.15 0.48 0.53 -0.55 8.28 8.89 2fwsA12 THR 415 HA 0.06 0.16 0.81 -0.75 4.39 4.66 2fwsA12 THR 415 HB 0.04 -0.01 -0.01 -0.04 4.32 4.31 2fwsA12 THR 415 HG23 0.07 0.17 0.21 -0.04 1.22 1.63 2fwsA12 ALA 416 H 0.15 0.52 0.13 -0.55 8.40 8.66 2fwsA12 ALA 416 HA 0.00 0.20 0.82 -0.75 4.34 4.61 2fwsA12 ALA 416 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 2fwsA12 ASN 417 H -0.15 0.13 0.18 -0.55 8.53 8.14 2fwsA12 ASN 417 HA 0.05 0.15 0.87 -0.75 4.76 5.07 2fwsA12 ASN 417 HB2 -0.00 0.10 -0.14 -0.04 2.88 2.80 2fwsA12 ASN 417 HB3 -0.04 -0.09 0.06 -0.04 2.79 2.68 2fwsA12 ASN 417 HD21 0.05 -0.09 0.18 -0.04 7.03 7.13 2fwsA12 ASN 417 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 2fwsA12 ALA 418 H 0.09 0.18 0.07 -0.55 8.40 8.20 2fwsA12 ALA 418 HA 0.08 0.26 0.63 -0.75 4.34 4.57 2fwsA12 ALA 418 HB3 0.12 0.01 -0.07 -0.04 1.41 1.42 2fwsA12 GLY 419 H -0.09 0.78 0.25 -0.55 8.43 8.82 2fwsA12 GLY 419 HA2 -0.21 -0.04 0.28 -0.51 4.01 3.53 2fwsA12 GLY 419 HA3 -0.04 0.21 0.79 -0.51 4.01 4.46 2fwsA12 SER 420 H -0.08 0.19 -0.28 -0.55 8.46 7.74 2fwsA12 SER 420 HA -0.06 0.24 0.90 -0.75 4.49 4.81 2fwsA12 SER 420 HB2 -0.08 -0.04 0.10 -0.04 3.95 3.88 2fwsA12 SER 420 HB3 -0.06 0.01 -0.00 -0.04 3.93 3.84 2fwsA12 ASP 421 H -0.22 0.52 0.31 -0.55 8.40 8.47 2fwsA12 ASP 421 HA -0.20 0.15 0.59 -0.75 4.63 4.42 2fwsA12 ASP 421 HB2 -1.00 -0.04 0.22 -0.04 2.71 1.85 2fwsA12 ASP 421 HB3 -0.79 0.02 0.04 -0.04 2.70 1.93 2fwsA12 TYR 422 H -0.38 0.19 0.20 -0.55 8.29 7.75 2fwsA12 TYR 422 HA -0.04 0.01 0.87 -0.75 4.56 4.65 2fwsA12 TYR 422 HB2 0.01 0.17 0.06 -0.04 3.06 3.26 2fwsA12 TYR 422 HB3 0.08 0.04 0.06 -0.04 2.98 3.12 2fwsA12 TYR 422 HD2 0.02 0.02 -0.18 -0.04 7.15 6.97 2fwsA12 TYR 422 HE2 0.11 0.04 -0.23 -0.04 6.85 6.74 2fwsA12 GLU 423 H 0.02 0.78 0.22 -0.55 8.60 9.08 2fwsA12 GLU 423 HA -0.31 0.02 0.40 -0.75 4.29 3.65 2fwsA12 GLU 423 HB2 -0.11 0.09 0.04 -0.04 2.09 2.07 2fwsA12 GLU 423 HB3 -0.11 -0.03 0.16 -0.04 1.99 1.97 2fwsA12 GLU 423 HG2 -0.33 -0.37 0.13 -0.04 2.34 1.73 2fwsA12 GLU 423 HG3 -0.33 0.09 0.06 -0.04 2.34 2.13 2fwsA12 PHE 424 H -0.82 0.17 0.17 -0.55 8.34 7.31 2fwsA12 PHE 424 HA -0.18 0.18 0.70 -0.75 4.62 4.56 2fwsA12 PHE 424 HB2 -0.09 0.04 0.11 -0.04 3.15 3.17 2fwsA12 PHE 424 HB3 -0.06 0.04 0.06 -0.04 3.06 3.06 2fwsA12 PHE 424 HD2 -0.07 -0.02 -0.13 -0.04 7.28 7.03 2fwsA12 PHE 424 HE2 -0.04 0.05 0.02 -0.04 7.38 7.37 2fwsA12 PHE 424 HZ -0.03 0.05 0.02 -0.04 7.32 7.31 2fwsA12 THR 425 H -0.06 -0.06 -0.17 -0.55 8.28 7.44 2fwsA12 THR 425 HA 0.06 0.01 0.31 -0.75 4.39 4.02 2fwsA12 THR 425 HB 0.02 -0.21 0.09 -0.04 4.32 4.19 2fwsA12 THR 425 HG23 0.12 0.03 -0.21 -0.04 1.22 1.11 2fwsA12 GLU 426 H 0.24 -0.04 -0.06 -0.55 8.60 8.19 2fwsA12 GLU 426 HA -0.40 0.44 0.90 -0.75 4.29 4.48 2fwsA12 GLU 426 HB2 -0.22 0.05 0.08 -0.04 2.09 1.96 2fwsA12 GLU 426 HB3 -0.30 -0.04 0.08 -0.04 1.99 1.69 2fwsA12 GLU 426 HG2 -0.08 -0.12 0.10 -0.04 2.34 2.20 2fwsA12 GLU 426 HG3 -0.08 0.02 0.07 -0.04 2.34 2.31 2fwsA12 GLY 427 H -0.68 0.64 0.46 -0.55 8.43 8.30 2fwsA12 GLY 427 HA2 -0.09 0.05 0.41 -0.51 4.01 3.87 2fwsA12 GLY 427 HA3 -0.12 0.05 0.36 -0.51 4.01 3.80 2fwsA12 THR 428 H 0.12 0.22 0.19 -0.55 8.28 8.27 2fwsA12 THR 428 HA 0.27 0.28 1.05 -0.75 4.39 5.23 2fwsA12 THR 428 HB 0.20 -0.03 -0.02 -0.04 4.32 4.43 2fwsA12 THR 428 HG23 0.30 0.02 -0.38 -0.04 1.22 1.12 2fwsA12 VAL 429 H 0.21 0.91 0.28 -0.55 8.24 9.09 2fwsA12 VAL 429 HA -0.08 0.11 0.81 -0.75 4.13 4.22 2fwsA12 VAL 429 HB -0.01 -0.07 0.14 -0.04 2.12 2.14 2fwsA12 VAL 429 HG13 -0.60 0.02 -0.21 -0.04 0.97 0.14 2fwsA12 VAL 429 HG23 -0.19 0.04 -0.11 -0.04 0.95 0.64 2fwsA12 VAL 430 H -0.23 0.19 0.15 -0.55 8.24 7.81 2fwsA12 VAL 430 HA -0.74 0.20 0.75 -0.75 4.13 3.58 2fwsA12 VAL 430 HB -0.25 -0.02 0.18 -0.04 2.12 1.99 2fwsA12 VAL 430 HG13 -0.59 -0.00 -0.18 -0.04 0.97 0.15 2fwsA12 VAL 430 HG23 -0.08 0.02 -0.06 -0.04 0.95 0.78 2fwsA12 PHE 431 H -0.19 0.92 0.33 -0.55 8.34 8.85 2fwsA12 PHE 431 HA -0.15 0.11 0.95 -0.75 4.62 4.77 2fwsA12 PHE 431 HB2 -0.14 -0.08 0.29 -0.04 3.15 3.17 2fwsA12 PHE 431 HB3 -0.11 0.14 0.10 -0.04 3.06 3.15 2fwsA12 PHE 431 HD2 -0.12 0.29 -0.09 -0.04 7.28 7.32 2fwsA12 PHE 431 HE2 -0.14 -0.01 -0.22 -0.04 7.38 6.97 2fwsA12 PHE 431 HZ -0.20 -0.08 -0.19 -0.04 7.32 6.81 2fwsA12 LYS 432 H -0.11 0.21 0.07 -0.55 8.42 8.03 2fwsA12 LYS 432 HA -0.04 0.11 0.54 -0.75 4.32 4.16 2fwsA12 LYS 432 HB2 -0.07 -0.02 0.08 -0.04 1.87 1.83 2fwsA12 LYS 432 HB3 -0.03 0.07 0.14 -0.04 1.79 1.93 2fwsA12 LYS 432 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.32 2fwsA12 LYS 432 HG3 -0.13 -0.00 -0.11 -0.04 1.46 1.18 2fwsA12 LYS 432 HD2 -0.06 0.01 0.03 -0.04 1.69 1.62 2fwsA12 LYS 432 HD3 -0.03 0.01 0.03 -0.04 1.68 1.64 2fwsA12 LYS 432 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.88 2fwsA12 LYS 432 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2fwsA12 PRO 433 HA 0.01 0.14 0.59 -0.51 4.44 4.66 2fwsA12 PRO 433 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.30 2fwsA12 PRO 433 HB3 0.00 -0.05 0.14 -0.04 2.02 2.07 2fwsA12 PRO 433 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 2fwsA12 PRO 433 HG3 0.01 0.37 0.19 -0.04 2.03 2.56 2fwsA12 PRO 433 HD2 -0.01 0.03 0.21 -0.04 3.68 3.88 2fwsA12 PRO 433 HD3 -0.00 0.16 0.15 -0.04 3.65 3.91 2fwsA12 GLY 434 H 0.01 0.20 0.09 -0.55 8.43 8.18 2fwsA12 GLY 434 HA2 0.00 -0.01 0.35 -0.51 4.01 3.83 2fwsA12 GLY 434 HA3 -0.00 0.18 0.63 -0.51 4.01 4.30 2fwsA12 GLU 435 H 0.01 0.41 -0.77 -0.55 8.60 7.71 2fwsA12 GLU 435 HA -0.00 0.10 0.70 -0.75 4.29 4.33 2fwsA12 GLU 435 HB2 0.02 0.13 0.17 -0.04 2.09 2.36 2fwsA12 GLU 435 HB3 -0.08 0.01 0.11 -0.04 1.99 1.99 2fwsA12 GLU 435 HG2 -0.05 0.06 -0.14 -0.04 2.34 2.17 2fwsA12 GLU 435 HG3 -0.12 -0.04 0.11 -0.04 2.34 2.24 2fwsA12 THR 436 H 0.02 0.52 -0.07 -0.55 8.28 8.20 2fwsA12 THR 436 HA 0.02 0.14 0.65 -0.75 4.39 4.44 2fwsA12 THR 436 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 2fwsA12 THR 436 HG23 -0.02 0.01 0.16 -0.04 1.22 1.32 2fwsA12 GLN 437 H 0.02 0.13 -0.09 -0.55 8.47 8.00 2fwsA12 GLN 437 HA 0.05 0.39 0.87 -0.75 4.36 4.92 2fwsA12 GLN 437 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 2fwsA12 GLN 437 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.97 2fwsA12 GLN 437 HG2 -0.02 0.11 -0.08 -0.04 2.40 2.37 2fwsA12 GLN 437 HG3 -0.00 -0.09 -0.29 -0.04 2.39 1.97 2fwsA12 GLN 437 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 2fwsA12 GLN 437 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2fwsA12 LYS 438 H 0.01 0.64 0.30 -0.55 8.42 8.81 2fwsA12 LYS 438 HA -0.18 0.18 0.96 -0.75 4.32 4.53 2fwsA12 LYS 438 HB2 -0.69 0.01 -0.04 -0.04 1.87 1.11 2fwsA12 LYS 438 HB3 -0.47 0.02 -0.11 -0.04 1.79 1.18 2fwsA12 LYS 438 HG2 -0.58 0.05 -0.18 -0.04 1.46 0.70 2fwsA12 LYS 438 HG3 -1.31 -0.00 -0.22 -0.04 1.46 -0.11 2fwsA12 LYS 438 HD2 -0.24 -0.02 0.20 -0.04 1.69 1.59 2fwsA12 LYS 438 HD3 -0.32 0.09 0.13 -0.04 1.68 1.54 2fwsA12 LYS 438 HE2 -0.36 -0.10 0.05 -0.04 2.99 2.54 2fwsA12 LYS 438 HE3 -0.29 0.06 0.09 -0.04 2.99 2.81 2fwsA12 GLU 439 H -0.16 0.21 0.18 -0.55 8.60 8.28 2fwsA12 GLU 439 HA -0.09 0.37 1.08 -0.75 4.29 4.90 2fwsA12 GLU 439 HB2 -0.05 -0.00 -0.08 -0.04 2.09 1.91 2fwsA12 GLU 439 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.92 2fwsA12 GLU 439 HG2 -0.06 -0.01 -0.35 -0.04 2.34 1.88 2fwsA12 GLU 439 HG3 -0.05 0.00 -0.13 -0.04 2.34 2.12 2fwsA12 ILE 440 H -0.12 0.68 0.31 -0.55 8.25 8.57 2fwsA12 ILE 440 HA -0.12 0.17 0.82 -0.75 4.18 4.30 2fwsA12 ILE 440 HB -0.38 0.08 -0.07 -0.04 1.89 1.48 2fwsA12 ILE 440 HG12 -0.14 0.04 -0.09 -0.04 1.49 1.26 2fwsA12 ILE 440 HG13 -0.14 -0.09 -0.06 -0.04 1.21 0.87 2fwsA12 ILE 440 HG23 -0.64 0.01 -0.24 -0.04 0.93 0.01 2fwsA12 ILE 440 HD13 -0.18 0.01 -0.21 -0.04 0.88 0.45 2fwsA12 ARG 441 H 0.02 0.19 0.07 -0.55 8.46 8.19 2fwsA12 ARG 441 HA -0.01 0.43 0.96 -0.75 4.34 4.97 2fwsA12 ARG 441 HB2 0.03 -0.00 0.04 -0.04 1.90 1.92 2fwsA12 ARG 441 HB3 0.02 -0.01 -0.15 -0.04 1.80 1.62 2fwsA12 ARG 441 HG2 -0.02 -0.09 -0.36 -0.04 1.67 1.16 2fwsA12 ARG 441 HG3 -0.00 0.03 -0.12 -0.04 1.67 1.54 2fwsA12 ARG 441 HD2 0.00 -0.01 -0.20 -0.04 3.22 2.97 2fwsA12 ARG 441 HD3 -0.01 0.07 -0.37 -0.04 3.22 2.87 2fwsA12 VAL 442 H 0.03 0.54 0.22 -0.55 8.24 8.49 2fwsA12 VAL 442 HA 0.06 0.15 0.88 -0.75 4.13 4.47 2fwsA12 VAL 442 HB 0.15 -0.09 0.03 -0.04 2.12 2.17 2fwsA12 VAL 442 HG13 -0.15 0.02 -0.19 -0.04 0.97 0.61 2fwsA12 VAL 442 HG23 0.15 0.03 -0.24 -0.04 0.95 0.85 2fwsA12 GLY 443 H 0.00 0.10 0.06 -0.55 8.43 8.04 2fwsA12 GLY 443 HA2 0.02 0.20 0.62 -0.51 4.01 4.34 2fwsA12 GLY 443 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 2fwsA12 ILE 444 H 0.04 0.77 0.40 -0.55 8.25 8.91 2fwsA12 ILE 444 HA 0.14 -0.00 1.03 -0.75 4.18 4.60 2fwsA12 ILE 444 HB 0.05 0.05 0.11 -0.04 1.89 2.06 2fwsA12 ILE 444 HG12 0.07 0.07 -0.27 -0.04 1.49 1.31 2fwsA12 ILE 444 HG13 0.07 0.03 -0.21 -0.04 1.21 1.06 2fwsA12 ILE 444 HG23 0.12 0.02 0.03 -0.04 0.93 1.06 2fwsA12 ILE 444 HD13 0.15 -0.02 -0.25 -0.04 0.88 0.71 2fwsA12 ILE 445 H 0.07 0.28 0.35 -0.55 8.25 8.40 2fwsA12 ILE 445 HA -0.01 0.13 0.81 -0.75 4.18 4.35 2fwsA12 ILE 445 HB -0.04 0.26 -0.49 -0.04 1.89 1.57 2fwsA12 ILE 445 HG12 -0.07 0.04 -0.26 -0.04 1.49 1.16 2fwsA12 ILE 445 HG13 -0.03 -0.20 -0.37 -0.04 1.21 0.57 2fwsA12 ILE 445 HG23 -0.05 0.03 -0.23 -0.04 0.93 0.64 2fwsA12 ILE 445 HD13 -0.13 -0.01 -0.53 -0.04 0.88 0.17 2fwsA12 ASP 446 H -0.02 0.11 0.08 -0.55 8.40 8.03 2fwsA12 ASP 446 HA -0.01 0.09 0.57 -0.75 4.63 4.53 2fwsA12 ASP 446 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 2fwsA12 ASP 446 HB3 -0.02 -0.01 0.20 -0.04 2.70 2.83 2fwsA12 ASP 447 H -0.02 0.44 0.19 -0.55 8.40 8.46 2fwsA12 ASP 447 HA -0.03 0.12 0.49 -0.75 4.63 4.45 2fwsA12 ASP 447 HB2 -0.05 -0.04 0.06 -0.04 2.71 2.63 2fwsA12 ASP 447 HB3 -0.07 0.27 0.06 -0.04 2.70 2.92 2fwsA12 ASP 448 H -0.03 0.23 -0.14 -0.55 8.40 7.92 2fwsA12 ASP 448 HA -0.06 0.23 1.27 -0.75 4.63 5.32 2fwsA12 ASP 448 HB2 -0.04 -0.01 -0.00 -0.04 2.71 2.62 2fwsA12 ASP 448 HB3 -0.05 0.00 0.18 -0.04 2.70 2.79 2fwsA12 ILE 449 H -0.07 0.34 -0.04 -0.55 8.25 7.93 2fwsA12 ILE 449 HA -0.02 0.17 0.70 -0.75 4.18 4.28 2fwsA12 ILE 449 HB -0.02 -0.01 -0.13 -0.04 1.89 1.70 2fwsA12 ILE 449 HG12 -0.03 -0.15 -0.48 -0.04 1.49 0.79 2fwsA12 ILE 449 HG13 -0.01 0.03 -0.11 -0.04 1.21 1.08 2fwsA12 ILE 449 HG23 0.05 0.07 -0.01 -0.04 0.93 1.00 2fwsA12 ILE 449 HD13 0.01 0.08 -0.06 -0.04 0.88 0.87 2fwsA12 PHE 450 H 0.25 0.17 0.09 -0.55 8.34 8.29 2fwsA12 PHE 450 HA -0.01 0.03 0.88 -0.75 4.62 4.77 2fwsA12 PHE 450 HB2 -0.12 0.01 0.18 -0.04 3.15 3.17 2fwsA12 PHE 450 HB3 -0.33 0.03 -0.01 -0.04 3.06 2.71 2fwsA12 PHE 450 HD2 -0.15 -0.02 0.03 -0.04 7.28 7.10 2fwsA12 PHE 450 HE2 0.05 0.04 -0.03 -0.04 7.38 7.40 2fwsA12 PHE 450 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 2fwsA12 GLU 451 H 0.07 0.11 0.20 -0.55 8.60 8.43 2fwsA12 GLU 451 HA 0.05 0.21 0.77 -0.75 4.29 4.57 2fwsA12 GLU 451 HB2 0.04 -0.13 0.17 -0.04 2.09 2.12 2fwsA12 GLU 451 HB3 0.03 -0.01 -0.00 -0.04 1.99 1.96 2fwsA12 GLU 451 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 2fwsA12 GLU 451 HG3 -0.01 0.06 -0.61 -0.04 2.34 1.73 2fwsA12 GLU 452 H 0.06 0.31 0.04 -0.55 8.60 8.47 2fwsA12 GLU 452 HA 0.13 0.08 1.05 -0.75 4.29 4.80 2fwsA12 GLU 452 HB2 0.08 0.06 0.11 -0.04 2.09 2.30 2fwsA12 GLU 452 HB3 0.12 0.05 0.02 -0.04 1.99 2.14 2fwsA12 GLU 452 HG2 0.41 0.05 -0.33 -0.04 2.34 2.43 2fwsA12 GLU 452 HG3 0.13 -0.05 -0.47 -0.04 2.34 1.91 2fwsA12 ASP 453 H 0.06 0.10 0.08 -0.55 8.40 8.09 2fwsA12 ASP 453 HA -0.12 0.05 0.30 -0.75 4.63 4.11 2fwsA12 ASP 453 HB2 0.00 0.13 -0.09 -0.04 2.71 2.71 2fwsA12 ASP 453 HB3 -0.06 0.01 0.09 -0.04 2.70 2.70 2fwsA12 GLU 454 H -0.02 0.05 -0.00 -0.55 8.60 8.08 2fwsA12 GLU 454 HA 0.07 0.15 0.67 -0.75 4.29 4.43 2fwsA12 GLU 454 HB2 0.14 -0.00 0.16 -0.04 2.09 2.35 2fwsA12 GLU 454 HB3 0.24 0.00 0.01 -0.04 1.99 2.20 2fwsA12 GLU 454 HG2 0.01 0.09 -0.04 -0.04 2.34 2.36 2fwsA12 GLU 454 HG3 0.03 -0.13 -0.04 -0.04 2.34 2.15 2fwsA12 ASN 455 H 0.10 0.27 0.30 -0.55 8.53 8.65 2fwsA12 ASN 455 HA -0.27 0.26 0.94 -0.75 4.76 4.94 2fwsA12 ASN 455 HB2 -0.24 0.08 -0.19 -0.04 2.88 2.49 2fwsA12 ASN 455 HB3 -0.17 -0.07 -0.20 -0.04 2.79 2.32 2fwsA12 ASN 455 HD21 -0.06 0.12 -0.07 -0.04 7.03 6.99 2fwsA12 ASN 455 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.64 2fwsA12 PHE 456 H -0.75 0.55 0.31 -0.55 8.34 7.90 2fwsA12 PHE 456 HA -0.01 0.14 0.80 -0.75 4.62 4.80 2fwsA12 PHE 456 HB2 -0.07 0.20 0.15 -0.04 3.15 3.39 2fwsA12 PHE 456 HB3 -0.13 -0.00 -0.08 -0.04 3.06 2.81 2fwsA12 PHE 456 HD2 -1.45 -0.03 -0.37 -0.04 7.28 5.39 2fwsA12 PHE 456 HE2 -0.46 -0.02 -0.18 -0.04 7.38 6.69 2fwsA12 PHE 456 HZ -0.21 -0.03 -0.16 -0.04 7.32 6.88 2fwsA12 LEU 457 H 0.21 0.22 0.17 -0.55 8.37 8.42 2fwsA12 LEU 457 HA -0.10 0.30 0.97 -0.75 4.35 4.77 2fwsA12 LEU 457 HB2 0.04 -0.06 0.06 -0.04 1.64 1.64 2fwsA12 LEU 457 HB3 -0.20 0.07 -0.05 -0.04 1.64 1.42 2fwsA12 LEU 457 HG 0.08 -0.14 -0.20 -0.04 1.64 1.34 2fwsA12 LEU 457 HD13 0.15 0.01 -0.04 -0.04 0.93 1.01 2fwsA12 LEU 457 HD23 -0.02 0.05 -0.25 -0.04 0.89 0.64 2fwsA12 VAL 458 H -0.20 0.71 0.34 -0.55 8.24 8.54 2fwsA12 VAL 458 HA 0.02 0.26 1.11 -0.75 4.13 4.76 2fwsA12 VAL 458 HB -0.36 -0.08 0.09 -0.04 2.12 1.73 2fwsA12 VAL 458 HG13 0.27 0.02 -0.22 -0.04 0.97 0.99 2fwsA12 VAL 458 HG23 0.10 0.02 -0.16 -0.04 0.95 0.87 2fwsA12 HIS 459 H 0.15 0.71 0.35 -0.55 8.41 9.06 2fwsA12 HIS 459 HA 0.22 0.33 1.03 -0.75 4.63 5.46 2fwsA12 HIS 459 HB2 0.11 -0.04 0.01 -0.04 3.26 3.30 2fwsA12 HIS 459 HB3 0.11 0.08 0.07 -0.04 3.20 3.42 2fwsA12 HIS 459 HD2 0.08 0.01 -0.17 -0.04 6.97 6.84 2fwsA12 HIS 459 HE1 0.06 -0.03 -0.09 -0.04 7.75 7.65 2fwsA12 LEU 460 H 0.31 0.17 0.18 -0.55 8.37 8.48 2fwsA12 LEU 460 HA 0.25 0.27 1.01 -0.75 4.35 5.12 2fwsA12 LEU 460 HB2 0.13 -0.05 0.10 -0.04 1.64 1.78 2fwsA12 LEU 460 HB3 0.10 0.07 0.02 -0.04 1.64 1.79 2fwsA12 LEU 460 HG 0.20 -0.07 -0.15 -0.04 1.64 1.58 2fwsA12 LEU 460 HD13 -0.29 -0.02 -0.14 -0.04 0.93 0.45 2fwsA12 LEU 460 HD23 0.09 0.02 -0.23 -0.04 0.89 0.73 2fwsA12 SER 461 H 0.15 1.00 0.39 -0.55 8.46 9.46 2fwsA12 SER 461 HA 0.08 0.11 0.66 -0.75 4.49 4.59 2fwsA12 SER 461 HB2 0.07 0.02 -0.12 -0.04 3.95 3.88 2fwsA12 SER 461 HB3 0.05 -0.10 0.11 -0.04 3.93 3.95 2fwsA12 ASN 462 H 0.05 0.12 0.12 -0.55 8.53 8.27 2fwsA12 ASN 462 HA 0.04 0.02 0.43 -0.75 4.76 4.49 2fwsA12 ASN 462 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 2fwsA12 ASN 462 HB3 0.05 0.00 -0.06 -0.04 2.79 2.74 2fwsA12 ASN 462 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.92 2fwsA12 ASN 462 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 2fwsA12 VAL 463 H 0.05 0.07 0.11 -0.55 8.24 7.92 2fwsA12 VAL 463 HA 0.09 0.18 0.89 -0.75 4.13 4.53 2fwsA12 VAL 463 HB 0.05 0.05 0.16 -0.04 2.12 2.34 2fwsA12 VAL 463 HG13 0.07 -0.03 -0.31 -0.04 0.97 0.66 2fwsA12 VAL 463 HG23 0.05 -0.03 -0.04 -0.04 0.95 0.89 2fwsA12 LYS 464 H 0.12 0.73 0.49 -0.55 8.42 9.21 2fwsA12 LYS 464 HA 0.04 0.10 0.81 -0.75 4.32 4.51 2fwsA12 LYS 464 HB2 0.03 0.03 -0.21 -0.04 1.87 1.68 2fwsA12 LYS 464 HB3 0.11 0.00 0.04 -0.04 1.79 1.91 2fwsA12 LYS 464 HG2 -0.15 0.06 -0.02 -0.04 1.46 1.31 2fwsA12 LYS 464 HG3 -0.07 -0.01 0.09 -0.04 1.46 1.43 2fwsA12 LYS 464 HD2 -0.33 -0.03 -0.11 -0.04 1.69 1.17 2fwsA12 LYS 464 HD3 -0.24 -0.02 -0.04 -0.04 1.68 1.33 2fwsA12 LYS 464 HE2 -0.01 0.06 -0.11 -0.04 2.99 2.88 2fwsA12 LYS 464 HE3 -0.08 -0.04 -0.07 -0.04 2.99 2.76 2fwsA12 VAL 465 H -0.00 0.26 0.22 -0.55 8.24 8.17 2fwsA12 VAL 465 HA 0.18 0.17 0.83 -0.75 4.13 4.56 2fwsA12 VAL 465 HB -0.09 -0.07 -0.05 -0.04 2.12 1.88 2fwsA12 VAL 465 HG13 -0.38 0.06 -0.04 -0.04 0.97 0.57 2fwsA12 VAL 465 HG23 0.00 -0.02 -0.19 -0.04 0.95 0.69 2fwsA12 SER 466 H 0.14 0.63 0.23 -0.55 8.46 8.91 2fwsA12 SER 466 HA -0.05 0.03 0.67 -0.75 4.49 4.39 2fwsA12 SER 466 HB2 0.08 -0.04 0.22 -0.04 3.95 4.18 2fwsA12 SER 466 HB3 0.06 0.02 0.02 -0.04 3.93 3.99 2fwsA12 SER 467 H -0.06 0.15 0.20 -0.55 8.46 8.21 2fwsA12 SER 467 HA -0.03 0.02 0.28 -0.75 4.49 4.01 2fwsA12 SER 467 HB2 -0.03 -0.03 0.15 -0.04 3.95 4.00 2fwsA12 SER 467 HB3 -0.02 0.00 -0.03 -0.04 3.93 3.84 2fwsA12 GLU 468 H -0.01 0.25 0.20 -0.55 8.60 8.50 2fwsA12 GLU 468 HA 0.00 0.16 0.90 -0.75 4.29 4.60 2fwsA12 GLU 468 HB2 -0.00 0.12 -0.05 -0.04 2.09 2.12 2fwsA12 GLU 468 HB3 0.01 0.09 0.10 -0.04 1.99 2.14 2fwsA12 GLU 468 HG2 0.01 -0.31 -0.05 -0.04 2.34 1.95 2fwsA12 GLU 468 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2fwsA12 ALA 469 H 0.01 0.20 0.08 -0.55 8.40 8.15 2fwsA12 ALA 469 HA 0.01 0.09 0.31 -0.75 4.34 4.00 2fwsA12 ALA 469 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2fwsA12 SER 470 H 0.02 0.03 -0.50 -0.55 8.46 7.47 2fwsA12 SER 470 HA 0.02 0.08 0.70 -0.75 4.49 4.53 2fwsA12 SER 470 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 2fwsA12 SER 470 HB3 0.02 0.02 0.13 -0.04 3.93 4.07 2fwsA12 GLU 471 H 0.03 0.37 0.05 -0.55 8.60 8.50 2fwsA12 GLU 471 HA 0.08 0.21 0.82 -0.75 4.29 4.64 2fwsA12 GLU 471 HB2 0.03 -0.05 -0.08 -0.04 2.09 1.95 2fwsA12 GLU 471 HB3 0.05 0.02 0.02 -0.04 1.99 2.05 2fwsA12 GLU 471 HG2 0.05 0.05 -0.07 -0.04 2.34 2.32 2fwsA12 GLU 471 HG3 0.03 0.04 -0.22 -0.04 2.34 2.15 2fwsA12 ASP 472 H 0.02 0.02 0.02 -0.55 8.40 7.92 2fwsA12 ASP 472 HA 0.01 -0.00 0.36 -0.75 4.63 4.24 2fwsA12 ASP 472 HB2 0.01 -0.04 -0.13 -0.04 2.71 2.52 2fwsA12 ASP 472 HB3 0.01 0.30 0.24 -0.04 2.70 3.20 2fwsA12 GLY 473 H 0.01 0.67 -0.76 -0.55 8.43 7.81 2fwsA12 GLY 473 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 2fwsA12 GLY 473 HA3 0.00 0.11 0.30 -0.51 4.01 3.91 2fwsA12 ILE 474 H 0.00 0.17 0.01 -0.55 8.25 7.89 2fwsA12 ILE 474 HA 0.01 0.14 0.70 -0.75 4.18 4.27 2fwsA12 ILE 474 HB 0.00 0.01 0.20 -0.04 1.89 2.07 2fwsA12 ILE 474 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 2fwsA12 ILE 474 HG13 0.01 0.03 0.03 -0.04 1.21 1.23 2fwsA12 ILE 474 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 2fwsA12 ILE 474 HD13 0.02 0.02 -0.08 -0.04 0.88 0.79 2fwsA12 LEU 475 H -0.00 0.73 -0.06 -0.55 8.37 8.49 2fwsA12 LEU 475 HA -0.02 0.04 0.34 -0.75 4.35 3.95 2fwsA12 LEU 475 HB2 -0.02 0.01 0.01 -0.04 1.64 1.60 2fwsA12 LEU 475 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 2fwsA12 LEU 475 HG -0.01 0.05 -0.45 -0.04 1.64 1.19 2fwsA12 LEU 475 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.80 2fwsA12 LEU 475 HD23 -0.01 0.01 0.08 -0.04 0.89 0.92 2fwsA12 GLU 476 H -0.02 0.16 -0.01 -0.55 8.60 8.18 2fwsA12 GLU 476 HA -0.24 0.19 0.93 -0.75 4.29 4.42 2fwsA12 GLU 476 HB2 0.01 -0.14 0.21 -0.04 2.09 2.13 2fwsA12 GLU 476 HB3 0.01 0.15 0.07 -0.04 1.99 2.18 2fwsA12 GLU 476 HG2 0.19 0.08 -0.00 -0.04 2.34 2.57 2fwsA12 GLU 476 HG3 0.04 -0.09 -0.03 -0.04 2.34 2.22 2fwsA12 ALA 477 H -0.17 0.38 -0.04 -0.55 8.40 8.03 2fwsA12 ALA 477 HA -0.07 0.14 0.80 -0.75 4.34 4.45 2fwsA12 ALA 477 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.29 2fwsA12 ASN 478 H -0.25 0.02 0.13 -0.55 8.53 7.88 2fwsA12 ASN 478 HA -0.07 0.15 0.50 -0.75 4.76 4.59 2fwsA12 ASN 478 HB2 -0.08 0.02 0.13 -0.04 2.88 2.91 2fwsA12 ASN 478 HB3 -0.26 -0.04 0.14 -0.04 2.79 2.60 2fwsA12 ASN 478 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 2fwsA12 ASN 478 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2fwsA12 HIS 479 H -0.58 0.03 -0.21 -0.55 8.41 7.11 2fwsA12 HIS 479 HA -0.03 0.19 0.82 -0.75 4.63 4.86 2fwsA12 HIS 479 HB2 -0.00 0.08 -0.06 -0.04 3.26 3.25 2fwsA12 HIS 479 HB3 -0.01 0.00 -0.14 -0.04 3.20 3.01 2fwsA12 HIS 479 HD2 0.01 0.00 -0.08 -0.04 6.97 6.85 2fwsA12 HIS 479 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2fwsA12 VAL 480 H 0.06 0.07 -0.01 -0.55 8.24 7.81 2fwsA12 VAL 480 HA 0.02 0.06 0.31 -0.75 4.13 3.77 2fwsA12 VAL 480 HB 0.02 0.03 -0.20 -0.04 2.12 1.93 2fwsA12 VAL 480 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.65 2fwsA12 VAL 480 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.74 2fwsA12 SER 481 H 0.03 0.86 0.18 -0.55 8.46 8.99 2fwsA12 SER 481 HA 0.07 0.09 0.50 -0.75 4.49 4.39 2fwsA12 SER 481 HB2 0.06 -0.00 0.13 -0.04 3.95 4.09 2fwsA12 SER 481 HB3 0.12 0.19 -0.15 -0.04 3.93 4.05 2fwsA12 ALA 482 H 0.03 0.05 0.23 -0.55 8.40 8.16 2fwsA12 ALA 482 HA 0.02 0.19 0.60 -0.75 4.34 4.40 2fwsA12 ALA 482 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 2fwsA12 LEU 483 H 0.01 -0.07 0.19 -0.55 8.37 7.96 2fwsA12 LEU 483 HA -0.00 0.19 0.83 -0.75 4.35 4.61 2fwsA12 LEU 483 HB2 -0.01 -0.16 0.03 -0.04 1.64 1.46 2fwsA12 LEU 483 HB3 -0.02 0.26 0.14 -0.04 1.64 1.98 2fwsA12 LEU 483 HG -0.03 -0.12 -0.26 -0.04 1.64 1.19 2fwsA12 LEU 483 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 2fwsA12 LEU 483 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2fwsA12 ALA 484 H -0.01 0.22 0.25 -0.55 8.40 8.31 2fwsA12 ALA 484 HA -0.00 0.21 0.83 -0.75 4.34 4.62 2fwsA12 ALA 484 HB3 -0.01 0.10 -0.03 -0.04 1.41 1.42 2fwsA12 CYS 485 H 0.01 0.23 0.07 -0.55 8.50 8.27 2fwsA12 CYS 485 HA 0.03 0.14 0.78 -0.75 4.58 4.78 2fwsA12 CYS 485 HB2 0.03 -0.10 0.11 -0.04 2.97 2.98 2fwsA12 CYS 485 HB3 0.02 0.03 -0.25 -0.04 2.97 2.72 2fwsA12 LEU 486 H 0.04 0.12 0.12 -0.55 8.37 8.10 2fwsA12 LEU 486 HA 0.04 0.03 0.63 -0.75 4.35 4.30 2fwsA12 LEU 486 HB2 0.07 0.10 0.10 -0.04 1.64 1.87 2fwsA12 LEU 486 HB3 0.05 -0.01 0.23 -0.04 1.64 1.87 2fwsA12 LEU 486 HG 0.04 -0.05 -0.01 -0.04 1.64 1.57 2fwsA12 LEU 486 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2fwsA12 LEU 486 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 2fwsA12 GLY 487 H 0.20 0.60 0.22 -0.55 8.43 8.90 2fwsA12 GLY 487 HA2 -0.01 0.13 0.49 -0.51 4.01 4.11 2fwsA12 GLY 487 HA3 0.01 -0.03 0.22 -0.51 4.01 3.71 2fwsA12 SER 488 H 0.16 0.01 0.06 -0.55 8.46 8.14 2fwsA12 SER 488 HA 0.11 0.19 0.65 -0.75 4.49 4.68 2fwsA12 SER 488 HB2 0.21 -0.02 0.06 -0.04 3.95 4.16 2fwsA12 SER 488 HB3 0.31 -0.02 0.11 -0.04 3.93 4.28 2fwsA12 PRO 489 HA 0.06 0.19 0.27 -0.51 4.44 4.45 2fwsA12 PRO 489 HB2 0.07 0.02 0.05 -0.04 2.28 2.37 2fwsA12 PRO 489 HB3 0.04 0.06 0.10 -0.04 2.02 2.19 2fwsA12 PRO 489 HG2 0.10 -0.06 0.12 -0.04 2.03 2.14 2fwsA12 PRO 489 HG3 0.06 0.08 0.12 -0.04 2.03 2.24 2fwsA12 PRO 489 HD2 0.14 -0.04 0.29 -0.04 3.68 4.04 2fwsA12 PRO 489 HD3 0.07 0.23 0.26 -0.04 3.65 4.16 2fwsA12 SER 490 H 0.17 0.16 0.02 -0.55 8.46 8.26 2fwsA12 SER 490 HA 0.20 -0.12 -0.22 -0.75 4.49 3.59 2fwsA12 SER 490 HB2 0.24 -0.05 0.25 -0.04 3.95 4.35 2fwsA12 SER 490 HB3 0.28 -0.05 -0.02 -0.04 3.93 4.10 2fwsA12 THR 491 H 0.17 0.22 0.11 -0.55 8.28 8.22 2fwsA12 THR 491 HA -0.02 0.30 0.94 -0.75 4.39 4.85 2fwsA12 THR 491 HB 0.09 -0.00 0.11 -0.04 4.32 4.47 2fwsA12 THR 491 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 2fwsA12 ALA 492 H -0.23 0.61 0.24 -0.55 8.40 8.48 2fwsA12 ALA 492 HA -0.11 0.41 1.01 -0.75 4.34 4.89 2fwsA12 ALA 492 HB3 -0.70 -0.02 -0.02 -0.04 1.41 0.62 2fwsA12 THR 493 H -0.09 0.77 0.30 -0.55 8.28 8.71 2fwsA12 THR 493 HA -0.16 0.20 0.83 -0.75 4.39 4.51 2fwsA12 THR 493 HB -0.09 -0.05 0.21 -0.04 4.32 4.35 2fwsA12 THR 493 HG23 -0.12 -0.00 -0.19 -0.04 1.22 0.86 2fwsA12 VAL 494 H -0.44 0.77 0.34 -0.55 8.24 8.37 2fwsA12 VAL 494 HA -0.23 0.29 1.08 -0.75 4.13 4.51 2fwsA12 VAL 494 HB -1.78 -0.05 0.09 -0.04 2.12 0.33 2fwsA12 VAL 494 HG13 -0.44 -0.02 -0.31 -0.04 0.97 0.16 2fwsA12 VAL 494 HG23 -0.21 0.01 -0.25 -0.04 0.95 0.47 2fwsA12 THR 495 H -0.23 0.79 0.30 -0.55 8.28 8.59 2fwsA12 THR 495 HA -0.32 0.16 0.92 -0.75 4.39 4.40 2fwsA12 THR 495 HB -0.27 -0.04 0.12 -0.04 4.32 4.08 2fwsA12 THR 495 HG23 -0.49 0.00 -0.22 -0.04 1.22 0.47 2fwsA12 ILE 496 H -0.24 0.76 0.31 -0.55 8.25 8.53 2fwsA12 ILE 496 HA -0.12 0.19 0.82 -0.75 4.18 4.31 2fwsA12 ILE 496 HB 0.07 0.00 0.10 -0.04 1.89 2.02 2fwsA12 ILE 496 HG12 0.12 -0.00 -0.16 -0.04 1.49 1.40 2fwsA12 ILE 496 HG13 -0.13 -0.01 -0.28 -0.04 1.21 0.74 2fwsA12 ILE 496 HG23 0.07 -0.01 -0.37 -0.04 0.93 0.58 2fwsA12 ILE 496 HD13 -0.41 0.01 -0.12 -0.04 0.88 0.32 2fwsA12 PHE 497 H 0.04 0.92 0.35 -0.55 8.34 9.09 2fwsA12 PHE 497 HA 0.01 0.10 1.09 -0.75 4.62 5.07 2fwsA12 PHE 497 HB2 -0.02 0.05 0.04 -0.04 3.15 3.18 2fwsA12 PHE 497 HB3 0.00 -0.05 0.04 -0.04 3.06 3.01 2fwsA12 PHE 497 HD2 -0.01 0.08 -0.10 -0.04 7.28 7.21 2fwsA12 PHE 497 HE2 -0.01 0.07 -0.19 -0.04 7.38 7.22 2fwsA12 PHE 497 HZ 0.01 0.02 -0.09 -0.04 7.32 7.22 2fwsA12 ASP 498 H 0.08 0.38 0.33 -0.55 8.40 8.64 2fwsA12 ASP 498 HA 0.06 0.10 0.57 -0.75 4.63 4.61 2fwsA12 ASP 498 HB2 0.05 0.07 0.21 -0.04 2.71 3.01 2fwsA12 ASP 498 HB3 0.12 0.09 0.38 -0.04 2.70 3.25 2fwsA12 ASP 499 H 0.20 0.67 0.07 -0.55 8.40 8.79 2fwsA12 ASP 499 HA 0.08 -0.02 -0.03 -0.75 4.63 3.90 2fwsA12 ASP 499 HB2 0.08 -0.05 -0.17 -0.04 2.71 2.53 2fwsA12 ASP 499 HB3 0.05 0.19 0.01 -0.04 2.70 2.92 2fwsA12 ASP 500 H 0.06 -0.15 -0.69 -0.55 8.40 7.07 2fwsA12 ASP 500 HA -0.00 0.23 0.61 -0.75 4.63 4.71 2fwsA12 ASP 500 HB2 -0.06 -0.16 0.16 -0.04 2.71 2.60 2fwsA12 ASP 500 HB3 -0.17 0.05 -0.01 -0.04 2.70 2.53 2fwsA12 HIS 501 H 0.12 -0.12 0.17 -0.55 8.41 8.03 2fwsA12 HIS 501 HA 0.11 0.30 0.93 -0.75 4.63 5.21 2fwsA12 HIS 501 HB2 0.18 -0.04 0.04 -0.04 3.26 3.40 2fwsA12 HIS 501 HB3 0.13 0.15 0.08 -0.04 3.20 3.52 2fwsA12 HIS 501 HD2 0.36 0.04 0.03 -0.04 6.97 7.36 2fwsA12 HIS 501 HE1 0.06 0.01 -0.04 -0.04 7.75 7.74 2fwsA12 ALA 502 H 0.15 -0.16 0.18 -0.55 8.40 8.03 2fwsA12 ALA 502 HA 0.10 0.35 1.18 -0.75 4.34 5.21 2fwsA12 ALA 502 HB3 0.17 0.03 0.22 -0.04 1.41 1.79 2fwsA12 GLY 503 H 0.08 0.29 0.01 -0.55 8.43 8.26 2fwsA12 GLY 503 HA2 0.07 0.05 0.84 -0.51 4.01 4.46 2fwsA12 GLY 503 HA3 -0.02 0.14 0.26 -0.51 4.01 3.88 2fwsA12 ILE 504 H -0.37 0.11 0.10 -0.55 8.25 7.54 2fwsA12 ILE 504 HA -1.06 0.06 0.32 -0.75 4.18 2.75 2fwsA12 ILE 504 HB -0.26 0.01 0.01 -0.04 1.89 1.60 2fwsA12 ILE 504 HG12 -1.46 0.02 -0.05 -0.04 1.49 -0.04 2fwsA12 ILE 504 HG13 -0.65 -0.09 0.05 -0.04 1.21 0.48 2fwsA12 ILE 504 HG23 -0.23 0.03 -0.28 -0.04 0.93 0.41 2fwsA12 ILE 504 HD13 -0.25 0.02 -0.05 -0.04 0.88 0.56 2fwsA12 PHE 505 H 0.04 0.15 0.06 -0.55 8.34 8.03 2fwsA12 PHE 505 HA -0.03 0.12 0.78 -0.75 4.62 4.74 2fwsA12 PHE 505 HB2 0.03 0.02 0.08 -0.04 3.15 3.24 2fwsA12 PHE 505 HB3 0.02 0.00 0.21 -0.04 3.06 3.25 2fwsA12 PHE 505 HD2 0.01 0.01 0.02 -0.04 7.28 7.28 2fwsA12 PHE 505 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 2fwsA12 PHE 505 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 2fwsA12 THR 506 H -0.20 0.26 0.01 -0.55 8.28 7.80 2fwsA12 THR 506 HA -0.17 -0.04 0.33 -0.75 4.39 3.76 2fwsA12 THR 506 HB -0.40 0.16 -0.16 -0.04 4.32 3.88 2fwsA12 THR 506 HG23 -0.15 -0.00 -0.07 -0.04 1.22 0.96 2fwsA12 PHE 507 H -0.00 0.16 -0.04 -0.55 8.34 7.90 2fwsA12 PHE 507 HA -0.06 0.10 0.42 -0.75 4.62 4.32 2fwsA12 PHE 507 HB2 -0.07 0.16 -0.18 -0.04 3.15 3.02 2fwsA12 PHE 507 HB3 -0.09 -0.09 -0.02 -0.04 3.06 2.82 2fwsA12 PHE 507 HD2 -0.04 0.02 -0.07 -0.04 7.28 7.15 2fwsA12 PHE 507 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 2fwsA12 PHE 507 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 2fwsA12 GLU 508 H -0.40 0.33 0.15 -0.55 8.60 8.13 2fwsA12 GLU 508 HA -0.17 0.12 0.56 -0.75 4.29 4.04 2fwsA12 GLU 508 HB2 -0.10 0.01 0.10 -0.04 2.09 2.07 2fwsA12 GLU 508 HB3 -0.09 0.02 -0.11 -0.04 1.99 1.77 2fwsA12 GLU 508 HG2 -0.14 -0.09 -0.07 -0.04 2.34 2.00 2fwsA12 GLU 508 HG3 -0.13 0.13 -0.24 -0.04 2.34 2.06 2fwsA12 GLU 509 H -0.14 0.12 0.05 -0.55 8.60 8.09 2fwsA12 GLU 509 HA -0.20 0.28 0.79 -0.75 4.29 4.41 2fwsA12 GLU 509 HB2 -0.17 0.02 -0.13 -0.04 2.09 1.78 2fwsA12 GLU 509 HB3 -0.08 0.01 0.06 -0.04 1.99 1.94 2fwsA12 GLU 509 HG2 -0.06 0.00 0.04 -0.04 2.34 2.29 2fwsA12 GLU 509 HG3 -0.09 0.04 0.04 -0.04 2.34 2.28