============================================================================= 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 -10.354 6.389 4.247 -99.200 -91.000 PHE 6 1.000 -3.711 0.902 2.491 -99.200 -91.000 TYR 11 0.840 -7.106 -3.576 -1.362 -99.200 -91.000 PHE 36 1.000 4.476 14.261 -2.824 -99.200 -91.000 PHE 39 1.000 3.232 2.386 -1.756 -99.200 -91.000 TYR 52 0.840 4.225 -11.369 -0.636 -99.200 -91.000 PHE 54 1.000 11.598 -3.895 -2.220 -99.200 -91.000 PHE 61 1.000 -3.440 10.124 -2.001 -99.200 -91.000 PHE 80 1.000 4.002 -28.268 -3.710 -99.200 -91.000 PHE 86 1.000 1.943 -7.697 0.485 -99.200 -91.000 HIS 89 0.900 2.145 -2.519 8.830 -99.200 -91.000 HIS 109 0.900 -3.014 20.829 5.283 -99.200 -91.000 PHE 127 1.000 -6.986 -17.186 -2.184 -99.200 -91.000 HIS 131 0.900 -0.329 -27.040 -1.786 -99.200 -91.000 PHE 135 1.000 -6.326 -28.714 -5.671 -99.200 -91.000 PHE 137 1.000 -1.749 -27.057 -16.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fwsA17 VAL 371 HA 0.06 -0.02 0.17 -0.75 4.13 3.59 2fwsA17 VAL 371 HB 0.04 -0.09 0.06 -0.04 2.12 2.09 2fwsA17 VAL 371 HG13 0.14 0.00 0.01 -0.04 0.97 1.07 2fwsA17 VAL 371 HG23 0.02 0.05 -0.21 -0.04 0.95 0.77 2fwsA17 SER 372 H 0.03 0.16 0.07 -0.55 8.46 8.17 2fwsA17 SER 372 HA -0.02 0.15 0.76 -0.75 4.49 4.62 2fwsA17 SER 372 HB2 -0.09 -0.12 -0.03 -0.04 3.95 3.67 2fwsA17 SER 372 HB3 -0.13 0.01 0.04 -0.04 3.93 3.80 2fwsA17 LYS 373 H -0.04 0.64 0.33 -0.55 8.42 8.80 2fwsA17 LYS 373 HA 0.02 0.19 0.53 -0.75 4.32 4.31 2fwsA17 LYS 373 HB2 0.20 -0.04 0.04 -0.04 1.87 2.02 2fwsA17 LYS 373 HB3 0.22 -0.08 -0.03 -0.04 1.79 1.87 2fwsA17 LYS 373 HG2 0.04 0.07 -0.44 -0.04 1.46 1.09 2fwsA17 LYS 373 HG3 0.05 -0.06 -0.09 -0.04 1.46 1.31 2fwsA17 LYS 373 HD2 0.05 0.01 -0.17 -0.04 1.69 1.53 2fwsA17 LYS 373 HD3 0.04 0.18 0.19 -0.04 1.68 2.04 2fwsA17 LYS 373 HE2 0.02 -0.10 0.00 -0.04 2.99 2.87 2fwsA17 LYS 373 HE3 0.02 0.02 -0.05 -0.04 2.99 2.95 2fwsA17 ILE 374 H -0.00 0.26 0.15 -0.55 8.25 8.11 2fwsA17 ILE 374 HA -0.34 0.30 0.95 -0.75 4.18 4.34 2fwsA17 ILE 374 HB -0.09 -0.05 0.11 -0.04 1.89 1.81 2fwsA17 ILE 374 HG12 -0.20 -0.05 -0.23 -0.04 1.49 0.98 2fwsA17 ILE 374 HG13 -0.21 0.01 -0.13 -0.04 1.21 0.84 2fwsA17 ILE 374 HG23 -0.16 -0.00 -0.16 -0.04 0.93 0.57 2fwsA17 ILE 374 HD13 -0.88 0.04 -0.15 -0.04 0.88 -0.15 2fwsA17 PHE 375 H -0.54 0.79 0.33 -0.55 8.34 8.38 2fwsA17 PHE 375 HA -0.21 0.05 0.58 -0.75 4.62 4.28 2fwsA17 PHE 375 HB2 0.02 -0.01 0.10 -0.04 3.15 3.21 2fwsA17 PHE 375 HB3 -0.03 -0.18 -0.00 -0.04 3.06 2.80 2fwsA17 PHE 375 HD2 -0.00 0.12 -0.31 -0.04 7.28 7.05 2fwsA17 PHE 375 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 2fwsA17 PHE 375 HZ -0.01 -0.03 -0.12 -0.04 7.32 7.12 2fwsA17 PHE 376 H 0.32 0.08 0.10 -0.55 8.34 8.30 2fwsA17 PHE 376 HA 0.07 0.17 0.83 -0.75 4.62 4.93 2fwsA17 PHE 376 HB2 0.17 0.07 0.03 -0.04 3.15 3.38 2fwsA17 PHE 376 HB3 0.23 -0.04 0.14 -0.04 3.06 3.35 2fwsA17 PHE 376 HD2 0.01 -0.03 -0.18 -0.04 7.28 7.04 2fwsA17 PHE 376 HE2 -0.06 0.10 -0.28 -0.04 7.38 7.11 2fwsA17 PHE 376 HZ 0.02 0.04 -0.22 -0.04 7.32 7.12 2fwsA17 GLU 377 H 0.33 0.69 0.40 -0.55 8.60 9.48 2fwsA17 GLU 377 HA 0.19 0.09 0.50 -0.75 4.29 4.31 2fwsA17 GLU 377 HB2 0.14 0.04 0.09 -0.04 2.09 2.31 2fwsA17 GLU 377 HB3 0.23 -0.10 0.18 -0.04 1.99 2.26 2fwsA17 GLU 377 HG2 0.06 -0.00 -0.07 -0.04 2.34 2.28 2fwsA17 GLU 377 HG3 0.08 0.02 0.04 -0.04 2.34 2.43 2fwsA17 GLN 378 H 0.33 0.06 0.02 -0.55 8.47 8.34 2fwsA17 GLN 378 HA 0.01 0.27 0.90 -0.75 4.36 4.79 2fwsA17 GLN 378 HB2 -0.84 -0.03 -0.00 -0.04 2.15 1.24 2fwsA17 GLN 378 HB3 -0.32 -0.05 0.09 -0.04 2.02 1.70 2fwsA17 GLN 378 HG2 -0.13 -0.01 -0.28 -0.04 2.40 1.94 2fwsA17 GLN 378 HG3 -0.28 0.04 0.03 -0.04 2.39 2.13 2fwsA17 GLN 378 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2fwsA17 GLN 378 HE22 -0.03 -0.01 0.07 -0.04 7.69 7.67 2fwsA17 GLY 379 H -0.03 0.18 0.17 -0.55 8.43 8.20 2fwsA17 GLY 379 HA2 0.06 0.17 0.70 -0.51 4.01 4.44 2fwsA17 GLY 379 HA3 0.01 0.06 0.35 -0.51 4.01 3.93 2fwsA17 THR 380 H -0.10 0.09 0.06 -0.55 8.28 7.78 2fwsA17 THR 380 HA -0.03 0.29 0.86 -0.75 4.39 4.75 2fwsA17 THR 380 HB -0.06 -0.04 0.08 -0.04 4.32 4.26 2fwsA17 THR 380 HG23 -0.05 0.00 -0.11 -0.04 1.22 1.02 2fwsA17 TYR 381 H 0.05 0.95 0.37 -0.55 8.29 9.11 2fwsA17 TYR 381 HA -0.05 0.15 0.93 -0.75 4.56 4.83 2fwsA17 TYR 381 HB2 -0.17 0.00 0.01 -0.04 3.06 2.86 2fwsA17 TYR 381 HB3 -0.09 0.01 -0.11 -0.04 2.98 2.75 2fwsA17 TYR 381 HD2 -0.11 0.03 -0.20 -0.04 7.15 6.83 2fwsA17 TYR 381 HE2 -0.02 0.16 0.06 -0.04 6.85 7.01 2fwsA17 GLN 382 H 0.03 0.26 0.15 -0.55 8.47 8.37 2fwsA17 GLN 382 HA 0.02 0.41 1.03 -0.75 4.36 5.07 2fwsA17 GLN 382 HB2 0.10 -0.02 0.11 -0.04 2.15 2.30 2fwsA17 GLN 382 HB3 0.25 0.03 0.07 -0.04 2.02 2.33 2fwsA17 GLN 382 HG2 0.01 0.04 -0.10 -0.04 2.40 2.31 2fwsA17 GLN 382 HG3 0.01 -0.08 -0.42 -0.04 2.39 1.85 2fwsA17 GLN 382 HE21 0.15 0.00 -0.06 -0.04 6.97 7.03 2fwsA17 GLN 382 HE22 0.23 -0.00 -0.05 -0.04 7.69 7.83 2fwsA17 CYS 383 H 0.06 0.45 0.26 -0.55 8.50 8.72 2fwsA17 CYS 383 HA 0.07 0.19 0.86 -0.75 4.58 4.96 2fwsA17 CYS 383 HB2 0.06 -0.02 -0.17 -0.04 2.97 2.80 2fwsA17 CYS 383 HB3 0.04 -0.01 -0.14 -0.04 2.97 2.82 2fwsA17 LEU 384 H 0.06 0.19 0.16 -0.55 8.37 8.24 2fwsA17 LEU 384 HA 0.13 0.25 0.78 -0.75 4.35 4.76 2fwsA17 LEU 384 HB2 0.04 0.03 0.14 -0.04 1.64 1.81 2fwsA17 LEU 384 HB3 0.04 -0.10 -0.04 -0.04 1.64 1.50 2fwsA17 LEU 384 HG 0.01 0.05 -0.00 -0.04 1.64 1.65 2fwsA17 LEU 384 HD13 0.05 0.05 -0.01 -0.04 0.93 0.98 2fwsA17 LEU 384 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 2fwsA17 GLU 385 H 0.09 0.80 0.24 -0.55 8.60 9.19 2fwsA17 GLU 385 HA 0.08 0.06 0.31 -0.75 4.29 4.00 2fwsA17 GLU 385 HB2 0.08 -0.07 0.01 -0.04 2.09 2.07 2fwsA17 GLU 385 HB3 0.05 0.12 0.23 -0.04 1.99 2.34 2fwsA17 GLU 385 HG2 0.04 0.02 -0.09 -0.04 2.34 2.28 2fwsA17 GLU 385 HG3 0.06 0.00 0.04 -0.04 2.34 2.40 2fwsA17 ASN 386 H 0.03 0.13 -0.11 -0.55 8.53 8.03 2fwsA17 ASN 386 HA 0.01 0.15 0.36 -0.75 4.76 4.52 2fwsA17 ASN 386 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 2fwsA17 ASN 386 HB3 -0.01 0.04 0.06 -0.04 2.79 2.85 2fwsA17 ASN 386 HD21 -0.00 -0.01 -0.10 -0.04 7.03 6.87 2fwsA17 ASN 386 HD22 0.00 0.04 -0.28 -0.04 7.74 7.46 2fwsA17 CYS 387 H 0.03 0.32 -0.79 -0.55 8.50 7.52 2fwsA17 CYS 387 HA 0.02 0.12 0.58 -0.75 4.58 4.54 2fwsA17 CYS 387 HB2 0.04 0.26 0.12 -0.04 2.97 3.34 2fwsA17 CYS 387 HB3 0.02 0.01 0.17 -0.04 2.97 3.13 2fwsA17 GLY 388 H 0.03 0.34 -0.42 -0.55 8.43 7.84 2fwsA17 GLY 388 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 2fwsA17 GLY 388 HA3 0.02 0.13 0.51 -0.51 4.01 4.15 2fwsA17 THR 389 H 0.03 0.50 -0.37 -0.55 8.28 7.88 2fwsA17 THR 389 HA 0.04 0.37 0.89 -0.75 4.39 4.93 2fwsA17 THR 389 HB 0.02 -0.08 -0.20 -0.04 4.32 4.02 2fwsA17 THR 389 HG23 0.01 -0.02 -0.48 -0.04 1.22 0.69 2fwsA17 VAL 390 H 0.03 0.42 0.20 -0.55 8.24 8.34 2fwsA17 VAL 390 HA 0.02 0.20 0.84 -0.75 4.13 4.43 2fwsA17 VAL 390 HB 0.01 0.03 -0.15 -0.04 2.12 1.97 2fwsA17 VAL 390 HG13 0.02 0.02 -0.04 -0.04 0.97 0.92 2fwsA17 VAL 390 HG23 -0.03 0.00 -0.27 -0.04 0.95 0.61 2fwsA17 ALA 391 H 0.02 0.19 0.03 -0.55 8.40 8.10 2fwsA17 ALA 391 HA -0.05 0.39 1.04 -0.75 4.34 4.96 2fwsA17 ALA 391 HB3 0.01 0.00 -0.02 -0.04 1.41 1.35 2fwsA17 LEU 392 H -0.15 0.85 0.35 -0.55 8.37 8.88 2fwsA17 LEU 392 HA -0.58 0.16 1.00 -0.75 4.35 4.18 2fwsA17 LEU 392 HB2 -0.22 -0.00 -0.02 -0.04 1.64 1.36 2fwsA17 LEU 392 HB3 -0.53 -0.01 -0.04 -0.04 1.64 1.02 2fwsA17 LEU 392 HG -1.10 -0.00 -0.28 -0.04 1.64 0.22 2fwsA17 LEU 392 HD13 -0.17 -0.01 -0.29 -0.04 0.93 0.42 2fwsA17 LEU 392 HD23 -0.55 0.00 -0.17 -0.04 0.89 0.13 2fwsA17 THR 393 H 0.17 0.12 0.19 -0.55 8.28 8.21 2fwsA17 THR 393 HA -0.00 0.38 1.21 -0.75 4.39 5.22 2fwsA17 THR 393 HB 0.14 -0.10 0.13 -0.04 4.32 4.46 2fwsA17 THR 393 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 2fwsA17 ILE 394 H -0.04 0.89 0.37 -0.55 8.25 8.93 2fwsA17 ILE 394 HA -0.08 0.13 1.05 -0.75 4.18 4.52 2fwsA17 ILE 394 HB 0.05 -0.04 0.06 -0.04 1.89 1.91 2fwsA17 ILE 394 HG12 -0.37 -0.02 -0.25 -0.04 1.49 0.81 2fwsA17 ILE 394 HG13 -0.12 -0.03 -0.25 -0.04 1.21 0.77 2fwsA17 ILE 394 HG23 -0.08 0.02 -0.21 -0.04 0.93 0.62 2fwsA17 ILE 394 HD13 -0.25 0.00 -0.18 -0.04 0.88 0.41 2fwsA17 ILE 395 H -0.30 0.77 0.35 -0.55 8.25 8.53 2fwsA17 ILE 395 HA -0.17 0.20 0.96 -0.75 4.18 4.42 2fwsA17 ILE 395 HB -0.81 0.01 -0.07 -0.04 1.89 0.98 2fwsA17 ILE 395 HG12 -0.00 -0.07 -0.22 -0.04 1.49 1.15 2fwsA17 ILE 395 HG13 0.04 0.03 -0.07 -0.04 1.21 1.17 2fwsA17 ILE 395 HG23 -0.19 0.00 -0.16 -0.04 0.93 0.55 2fwsA17 ILE 395 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 2fwsA17 ARG 396 H -0.20 0.76 0.34 -0.55 8.46 8.81 2fwsA17 ARG 396 HA -0.41 0.33 1.17 -0.75 4.34 4.68 2fwsA17 ARG 396 HB2 -0.67 -0.09 -0.07 -0.04 1.90 1.03 2fwsA17 ARG 396 HB3 -0.18 0.16 0.22 -0.04 1.80 1.96 2fwsA17 ARG 396 HG2 -0.20 -0.04 -0.17 -0.04 1.67 1.22 2fwsA17 ARG 396 HG3 -0.39 -0.03 -0.06 -0.04 1.67 1.14 2fwsA17 ARG 396 HD2 -0.83 -0.07 -0.05 -0.04 3.22 2.22 2fwsA17 ARG 396 HD3 -0.15 0.25 0.02 -0.04 3.22 3.31 2fwsA17 ARG 397 H -0.13 0.53 0.31 -0.55 8.46 8.62 2fwsA17 ARG 397 HA -0.03 0.22 0.93 -0.75 4.34 4.71 2fwsA17 ARG 397 HB2 0.28 0.00 0.00 -0.04 1.90 2.14 2fwsA17 ARG 397 HB3 0.09 -0.06 0.12 -0.04 1.80 1.91 2fwsA17 ARG 397 HG2 0.03 0.07 -0.07 -0.04 1.67 1.65 2fwsA17 ARG 397 HG3 0.01 -0.05 -0.33 -0.04 1.67 1.25 2fwsA17 ARG 397 HD2 0.17 -0.01 -0.06 -0.04 3.22 3.27 2fwsA17 ARG 397 HD3 0.37 0.00 -0.07 -0.04 3.22 3.48 2fwsA17 GLY 398 H 0.02 0.14 0.17 -0.55 8.43 8.22 2fwsA17 GLY 398 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 2fwsA17 GLY 398 HA3 0.01 0.28 1.00 -0.51 4.01 4.79 2fwsA17 GLY 399 H 0.00 0.78 0.19 -0.55 8.43 8.86 2fwsA17 GLY 399 HA2 -0.01 0.03 0.66 -0.51 4.01 4.19 2fwsA17 GLY 399 HA3 0.00 0.02 0.24 -0.51 4.01 3.76 2fwsA17 ASP 400 H -0.02 0.15 0.16 -0.55 8.40 8.13 2fwsA17 ASP 400 HA -0.06 0.26 1.00 -0.75 4.63 5.06 2fwsA17 ASP 400 HB2 -0.04 -0.01 -0.03 -0.04 2.71 2.59 2fwsA17 ASP 400 HB3 -0.04 0.08 -0.12 -0.04 2.70 2.58 2fwsA17 LEU 401 H -0.08 0.40 0.18 -0.55 8.37 8.32 2fwsA17 LEU 401 HA -0.04 0.15 0.78 -0.75 4.35 4.49 2fwsA17 LEU 401 HB2 -0.09 -0.04 0.06 -0.04 1.64 1.54 2fwsA17 LEU 401 HB3 -0.10 0.08 -0.24 -0.04 1.64 1.34 2fwsA17 LEU 401 HG -0.15 -0.06 -0.15 -0.04 1.64 1.23 2fwsA17 LEU 401 HD13 -0.54 0.02 -0.07 -0.04 0.93 0.29 2fwsA17 LEU 401 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.62 2fwsA17 THR 402 H -0.03 0.17 0.11 -0.55 8.28 7.98 2fwsA17 THR 402 HA -0.02 0.10 0.48 -0.75 4.39 4.19 2fwsA17 THR 402 HB -0.01 0.03 0.17 -0.04 4.32 4.47 2fwsA17 THR 402 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 2fwsA17 ASN 403 H -0.05 -0.08 -0.60 -0.55 8.53 7.24 2fwsA17 ASN 403 HA 0.01 0.07 0.58 -0.75 4.76 4.67 2fwsA17 ASN 403 HB2 -0.11 -0.08 -0.03 -0.04 2.88 2.63 2fwsA17 ASN 403 HB3 0.00 0.22 -0.02 -0.04 2.79 2.95 2fwsA17 ASN 403 HD21 0.04 0.66 0.26 -0.04 7.03 7.96 2fwsA17 ASN 403 HD22 0.04 -0.16 -0.02 -0.04 7.74 7.56 2fwsA17 THR 404 H 0.07 0.18 0.21 -0.55 8.28 8.19 2fwsA17 THR 404 HA -0.01 0.47 0.75 -0.75 4.39 4.84 2fwsA17 THR 404 HB 0.26 -0.08 0.17 -0.04 4.32 4.63 2fwsA17 THR 404 HG23 -0.23 -0.00 -0.20 -0.04 1.22 0.75 2fwsA17 VAL 405 H 0.00 0.61 0.40 -0.55 8.24 8.70 2fwsA17 VAL 405 HA 0.16 0.09 1.01 -0.75 4.13 4.63 2fwsA17 VAL 405 HB -0.05 -0.01 0.14 -0.04 2.12 2.16 2fwsA17 VAL 405 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 2fwsA17 VAL 405 HG23 -0.08 0.05 -0.06 -0.04 0.95 0.83 2fwsA17 PHE 406 H 0.29 0.86 0.39 -0.55 8.34 9.34 2fwsA17 PHE 406 HA 0.13 0.48 1.07 -0.75 4.62 5.54 2fwsA17 PHE 406 HB2 0.06 -0.05 0.02 -0.04 3.15 3.13 2fwsA17 PHE 406 HB3 0.07 -0.03 -0.12 -0.04 3.06 2.93 2fwsA17 PHE 406 HD2 0.05 0.00 -0.32 -0.04 7.28 6.97 2fwsA17 PHE 406 HE2 0.02 0.00 -0.12 -0.04 7.38 7.24 2fwsA17 PHE 406 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 2fwsA17 VAL 407 H 0.21 0.51 0.27 -0.55 8.24 8.68 2fwsA17 VAL 407 HA 0.16 0.23 1.23 -0.75 4.13 4.99 2fwsA17 VAL 407 HB 0.12 -0.00 -0.08 -0.04 2.12 2.11 2fwsA17 VAL 407 HG13 0.23 0.00 -0.00 -0.04 0.97 1.16 2fwsA17 VAL 407 HG23 0.09 0.02 -0.13 -0.04 0.95 0.88 2fwsA17 ASP 408 H 0.15 0.59 0.27 -0.55 8.40 8.86 2fwsA17 ASP 408 HA 0.21 0.08 1.09 -0.75 4.63 5.25 2fwsA17 ASP 408 HB2 0.10 -0.10 0.16 -0.04 2.71 2.83 2fwsA17 ASP 408 HB3 0.09 0.36 0.37 -0.04 2.70 3.49 2fwsA17 PHE 409 H 0.03 0.65 0.51 -0.55 8.34 8.97 2fwsA17 PHE 409 HA 0.11 0.25 1.02 -0.75 4.62 5.25 2fwsA17 PHE 409 HB2 0.15 -0.02 0.04 -0.04 3.15 3.27 2fwsA17 PHE 409 HB3 0.10 -0.03 -0.23 -0.04 3.06 2.86 2fwsA17 PHE 409 HD2 0.06 0.01 -0.12 -0.04 7.28 7.18 2fwsA17 PHE 409 HE2 -0.00 -0.07 -0.29 -0.04 7.38 6.98 2fwsA17 PHE 409 HZ -0.02 -0.07 -0.12 -0.04 7.32 7.08 2fwsA17 ARG 410 H 0.25 0.43 0.35 -0.55 8.46 8.93 2fwsA17 ARG 410 HA -0.11 0.27 0.41 -0.75 4.34 4.15 2fwsA17 ARG 410 HB2 -0.03 0.07 -0.04 -0.04 1.90 1.86 2fwsA17 ARG 410 HB3 0.05 -0.02 -0.03 -0.04 1.80 1.76 2fwsA17 ARG 410 HG2 0.05 -0.00 0.22 -0.04 1.67 1.90 2fwsA17 ARG 410 HG3 0.09 -0.09 0.05 -0.04 1.67 1.68 2fwsA17 ARG 410 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2fwsA17 ARG 410 HD3 0.00 0.04 0.02 -0.04 3.22 3.24 2fwsA17 THR 411 H -0.01 0.33 0.28 -0.55 8.28 8.33 2fwsA17 THR 411 HA -0.01 0.20 0.98 -0.75 4.39 4.80 2fwsA17 THR 411 HB -1.35 -0.04 0.13 -0.04 4.32 3.01 2fwsA17 THR 411 HG23 -0.32 0.09 -0.10 -0.04 1.22 0.84 2fwsA17 GLU 412 H 0.01 0.22 0.38 -0.55 8.60 8.67 2fwsA17 GLU 412 HA 0.09 0.24 1.05 -0.75 4.29 4.91 2fwsA17 GLU 412 HB2 0.34 0.15 0.11 -0.04 2.09 2.65 2fwsA17 GLU 412 HB3 0.22 -0.35 0.33 -0.04 1.99 2.15 2fwsA17 GLU 412 HG2 0.27 0.07 0.06 -0.04 2.34 2.70 2fwsA17 GLU 412 HG3 0.15 -0.27 0.10 -0.04 2.34 2.27 2fwsA17 ASP 413 H 0.07 0.22 0.21 -0.55 8.40 8.35 2fwsA17 ASP 413 HA 0.12 0.18 0.73 -0.75 4.63 4.90 2fwsA17 ASP 413 HB2 0.03 0.04 0.08 -0.04 2.71 2.83 2fwsA17 ASP 413 HB3 0.04 0.03 0.14 -0.04 2.70 2.87 2fwsA17 GLY 414 H 0.14 -0.10 -0.44 -0.55 8.43 7.48 2fwsA17 GLY 414 HA2 0.08 0.04 0.30 -0.51 4.01 3.92 2fwsA17 GLY 414 HA3 0.12 -0.03 0.36 -0.51 4.01 3.95 2fwsA17 THR 415 H 0.13 0.20 0.18 -0.55 8.28 8.24 2fwsA17 THR 415 HA 0.06 0.20 0.78 -0.75 4.39 4.67 2fwsA17 THR 415 HB 0.06 -0.06 0.12 -0.04 4.32 4.39 2fwsA17 THR 415 HG23 0.08 0.11 0.12 -0.04 1.22 1.50 2fwsA17 ALA 416 H 0.16 0.19 -0.26 -0.55 8.40 7.95 2fwsA17 ALA 416 HA 0.03 0.16 0.68 -0.75 4.34 4.45 2fwsA17 ALA 416 HB3 0.08 0.00 -0.10 -0.04 1.41 1.35 2fwsA17 ASN 417 H -0.07 0.11 0.15 -0.55 8.53 8.17 2fwsA17 ASN 417 HA 0.08 0.15 0.45 -0.75 4.76 4.69 2fwsA17 ASN 417 HB2 -0.01 -0.07 0.02 -0.04 2.88 2.77 2fwsA17 ASN 417 HB3 0.01 0.12 -0.01 -0.04 2.79 2.86 2fwsA17 ASN 417 HD21 0.05 0.22 -0.20 -0.04 7.03 7.05 2fwsA17 ASN 417 HD22 0.02 0.03 -0.08 -0.04 7.74 7.67 2fwsA17 ALA 418 H 0.07 0.15 0.15 -0.55 8.40 8.22 2fwsA17 ALA 418 HA 0.21 0.29 0.72 -0.75 4.34 4.80 2fwsA17 ALA 418 HB3 0.14 -0.00 -0.07 -0.04 1.41 1.43 2fwsA17 GLY 419 H 0.21 0.60 0.27 -0.55 8.43 8.96 2fwsA17 GLY 419 HA2 0.19 -0.02 0.27 -0.51 4.01 3.93 2fwsA17 GLY 419 HA3 0.12 0.12 0.49 -0.51 4.01 4.23 2fwsA17 SER 420 H 0.03 0.05 -0.31 -0.55 8.46 7.68 2fwsA17 SER 420 HA -0.00 0.15 0.48 -0.75 4.49 4.37 2fwsA17 SER 420 HB2 -0.04 -0.06 -0.09 -0.04 3.95 3.72 2fwsA17 SER 420 HB3 -0.03 -0.01 -0.03 -0.04 3.93 3.82 2fwsA17 ASP 421 H -0.14 0.58 0.21 -0.55 8.40 8.51 2fwsA17 ASP 421 HA -0.17 0.15 0.72 -0.75 4.63 4.56 2fwsA17 ASP 421 HB2 -0.93 0.10 0.13 -0.04 2.71 1.96 2fwsA17 ASP 421 HB3 -0.90 -0.01 -0.03 -0.04 2.70 1.73 2fwsA17 TYR 422 H -0.19 0.29 0.21 -0.55 8.29 8.05 2fwsA17 TYR 422 HA 0.04 -0.04 0.88 -0.75 4.56 4.69 2fwsA17 TYR 422 HB2 0.10 0.17 0.04 -0.04 3.06 3.34 2fwsA17 TYR 422 HB3 0.12 0.02 0.06 -0.04 2.98 3.14 2fwsA17 TYR 422 HD2 0.07 -0.00 -0.20 -0.04 7.15 6.99 2fwsA17 TYR 422 HE2 0.13 0.13 -0.36 -0.04 6.85 6.71 2fwsA17 GLU 423 H 0.12 0.80 0.27 -0.55 8.60 9.24 2fwsA17 GLU 423 HA 0.01 0.00 0.56 -0.75 4.29 4.12 2fwsA17 GLU 423 HB2 -0.03 0.13 0.08 -0.04 2.09 2.22 2fwsA17 GLU 423 HB3 -0.10 -0.07 0.14 -0.04 1.99 1.92 2fwsA17 GLU 423 HG2 -0.28 0.03 0.11 -0.04 2.34 2.16 2fwsA17 GLU 423 HG3 -0.17 0.10 0.05 -0.04 2.34 2.28 2fwsA17 PHE 424 H -0.71 0.09 0.23 -0.55 8.34 7.40 2fwsA17 PHE 424 HA -0.18 0.22 0.74 -0.75 4.62 4.64 2fwsA17 PHE 424 HB2 -0.09 0.06 0.07 -0.04 3.15 3.14 2fwsA17 PHE 424 HB3 -0.07 0.03 0.02 -0.04 3.06 2.99 2fwsA17 PHE 424 HD2 -0.05 -0.04 -0.02 -0.04 7.28 7.13 2fwsA17 PHE 424 HE2 -0.03 0.06 0.04 -0.04 7.38 7.40 2fwsA17 PHE 424 HZ -0.03 0.06 0.03 -0.04 7.32 7.34 2fwsA17 THR 425 H -0.60 -0.09 0.07 -0.55 8.28 7.11 2fwsA17 THR 425 HA -0.31 0.03 0.36 -0.75 4.39 3.71 2fwsA17 THR 425 HB -0.09 -0.09 0.08 -0.04 4.32 4.18 2fwsA17 THR 425 HG23 0.10 0.02 -0.30 -0.04 1.22 1.01 2fwsA17 GLU 426 H -0.13 -0.04 -0.05 -0.55 8.60 7.82 2fwsA17 GLU 426 HA -0.32 0.39 0.94 -0.75 4.29 4.55 2fwsA17 GLU 426 HB2 -0.02 0.07 0.09 -0.04 2.09 2.18 2fwsA17 GLU 426 HB3 0.13 -0.02 0.11 -0.04 1.99 2.17 2fwsA17 GLU 426 HG2 0.36 -0.14 0.12 -0.04 2.34 2.65 2fwsA17 GLU 426 HG3 0.05 0.02 0.19 -0.04 2.34 2.56 2fwsA17 GLY 427 H -0.76 0.57 0.41 -0.55 8.43 8.10 2fwsA17 GLY 427 HA2 -0.09 0.09 0.57 -0.51 4.01 4.07 2fwsA17 GLY 427 HA3 -0.15 0.02 0.29 -0.51 4.01 3.66 2fwsA17 THR 428 H 0.09 0.22 0.20 -0.55 8.28 8.24 2fwsA17 THR 428 HA 0.24 0.27 1.09 -0.75 4.39 5.23 2fwsA17 THR 428 HB 0.22 -0.02 -0.01 -0.04 4.32 4.46 2fwsA17 THR 428 HG23 0.29 0.02 -0.30 -0.04 1.22 1.20 2fwsA17 VAL 429 H 0.22 0.86 0.29 -0.55 8.24 9.06 2fwsA17 VAL 429 HA -0.06 0.10 0.85 -0.75 4.13 4.27 2fwsA17 VAL 429 HB -0.03 -0.05 0.15 -0.04 2.12 2.16 2fwsA17 VAL 429 HG13 -0.67 0.01 -0.23 -0.04 0.97 0.04 2fwsA17 VAL 429 HG23 -0.16 0.02 -0.11 -0.04 0.95 0.66 2fwsA17 VAL 430 H -0.21 0.18 0.17 -0.55 8.24 7.83 2fwsA17 VAL 430 HA -0.81 0.21 0.73 -0.75 4.13 3.50 2fwsA17 VAL 430 HB -0.23 -0.03 0.19 -0.04 2.12 2.01 2fwsA17 VAL 430 HG13 -0.47 -0.00 -0.14 -0.04 0.97 0.31 2fwsA17 VAL 430 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 2fwsA17 PHE 431 H -0.20 0.98 0.34 -0.55 8.34 8.91 2fwsA17 PHE 431 HA -0.15 0.11 0.95 -0.75 4.62 4.77 2fwsA17 PHE 431 HB2 -0.15 -0.04 0.29 -0.04 3.15 3.21 2fwsA17 PHE 431 HB3 -0.12 0.10 0.07 -0.04 3.06 3.07 2fwsA17 PHE 431 HD2 -0.12 0.29 -0.10 -0.04 7.28 7.30 2fwsA17 PHE 431 HE2 -0.14 -0.01 -0.22 -0.04 7.38 6.96 2fwsA17 PHE 431 HZ -0.20 -0.09 -0.20 -0.04 7.32 6.79 2fwsA17 LYS 432 H -0.08 0.17 0.06 -0.55 8.42 8.01 2fwsA17 LYS 432 HA -0.04 0.15 0.64 -0.75 4.32 4.32 2fwsA17 LYS 432 HB2 -0.05 -0.01 0.08 -0.04 1.87 1.84 2fwsA17 LYS 432 HB3 -0.03 0.07 0.13 -0.04 1.79 1.92 2fwsA17 LYS 432 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.37 2fwsA17 LYS 432 HG3 -0.11 -0.02 -0.13 -0.04 1.46 1.16 2fwsA17 LYS 432 HD2 -0.05 0.00 0.02 -0.04 1.69 1.62 2fwsA17 LYS 432 HD3 -0.03 0.01 0.02 -0.04 1.68 1.65 2fwsA17 LYS 432 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2fwsA17 LYS 432 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2fwsA17 PRO 433 HA -0.01 0.08 0.43 -0.51 4.44 4.43 2fwsA17 PRO 433 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 2fwsA17 PRO 433 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 2fwsA17 PRO 433 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.09 2fwsA17 PRO 433 HG3 -0.00 0.37 0.21 -0.04 2.03 2.56 2fwsA17 PRO 433 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 2fwsA17 PRO 433 HD3 -0.01 0.17 0.16 -0.04 3.65 3.94 2fwsA17 GLY 434 H -0.01 0.18 0.08 -0.55 8.43 8.14 2fwsA17 GLY 434 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 2fwsA17 GLY 434 HA3 -0.01 0.15 0.50 -0.51 4.01 4.14 2fwsA17 GLU 435 H 0.01 0.44 -0.72 -0.55 8.60 7.78 2fwsA17 GLU 435 HA 0.01 0.08 0.70 -0.75 4.29 4.32 2fwsA17 GLU 435 HB2 0.04 0.05 0.18 -0.04 2.09 2.32 2fwsA17 GLU 435 HB3 -0.03 0.09 0.16 -0.04 1.99 2.16 2fwsA17 GLU 435 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2fwsA17 GLU 435 HG3 -0.03 0.08 -0.17 -0.04 2.34 2.18 2fwsA17 THR 436 H 0.01 0.59 -0.09 -0.55 8.28 8.24 2fwsA17 THR 436 HA -0.02 0.11 0.55 -0.75 4.39 4.27 2fwsA17 THR 436 HB -0.01 -0.03 0.10 -0.04 4.32 4.35 2fwsA17 THR 436 HG23 -0.03 0.01 0.10 -0.04 1.22 1.26 2fwsA17 GLN 437 H 0.02 0.12 -0.15 -0.55 8.47 7.92 2fwsA17 GLN 437 HA 0.03 0.36 0.99 -0.75 4.36 4.99 2fwsA17 GLN 437 HB2 -0.01 -0.04 0.03 -0.04 2.15 2.08 2fwsA17 GLN 437 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.98 2fwsA17 GLN 437 HG2 -0.02 0.06 -0.11 -0.04 2.40 2.29 2fwsA17 GLN 437 HG3 -0.01 -0.10 -0.29 -0.04 2.39 1.96 2fwsA17 GLN 437 HE21 0.01 0.01 -0.06 -0.04 6.97 6.88 2fwsA17 GLN 437 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2fwsA17 LYS 438 H 0.01 0.67 0.33 -0.55 8.42 8.87 2fwsA17 LYS 438 HA -0.16 0.16 0.78 -0.75 4.32 4.35 2fwsA17 LYS 438 HB2 -0.63 0.01 -0.03 -0.04 1.87 1.18 2fwsA17 LYS 438 HB3 -0.48 -0.02 -0.06 -0.04 1.79 1.19 2fwsA17 LYS 438 HG2 -0.39 0.11 -0.15 -0.04 1.46 0.99 2fwsA17 LYS 438 HG3 -1.32 0.02 -0.12 -0.04 1.46 0.00 2fwsA17 LYS 438 HD2 -0.23 -0.06 0.22 -0.04 1.69 1.58 2fwsA17 LYS 438 HD3 -0.28 0.01 0.16 -0.04 1.68 1.53 2fwsA17 LYS 438 HE2 -0.44 0.02 0.04 -0.04 2.99 2.57 2fwsA17 LYS 438 HE3 -0.32 -0.03 0.05 -0.04 2.99 2.65 2fwsA17 GLU 439 H -0.16 0.24 0.17 -0.55 8.60 8.30 2fwsA17 GLU 439 HA -0.09 0.34 1.24 -0.75 4.29 5.02 2fwsA17 GLU 439 HB2 -0.05 -0.02 -0.18 -0.04 2.09 1.80 2fwsA17 GLU 439 HB3 -0.06 -0.01 0.04 -0.04 1.99 1.91 2fwsA17 GLU 439 HG2 -0.05 0.02 -0.26 -0.04 2.34 2.01 2fwsA17 GLU 439 HG3 -0.03 0.02 -0.22 -0.04 2.34 2.07 2fwsA17 ILE 440 H -0.13 0.74 0.36 -0.55 8.25 8.67 2fwsA17 ILE 440 HA -0.10 0.18 0.91 -0.75 4.18 4.42 2fwsA17 ILE 440 HB -0.32 0.04 -0.04 -0.04 1.89 1.52 2fwsA17 ILE 440 HG12 -0.21 0.07 -0.03 -0.04 1.49 1.29 2fwsA17 ILE 440 HG13 -0.18 -0.10 -0.10 -0.04 1.21 0.79 2fwsA17 ILE 440 HG23 -0.61 0.01 -0.22 -0.04 0.93 0.07 2fwsA17 ILE 440 HD13 -0.37 0.01 -0.18 -0.04 0.88 0.30 2fwsA17 ARG 441 H 0.02 0.23 0.12 -0.55 8.46 8.28 2fwsA17 ARG 441 HA -0.02 0.53 1.17 -0.75 4.34 5.26 2fwsA17 ARG 441 HB2 0.00 -0.01 -0.03 -0.04 1.90 1.81 2fwsA17 ARG 441 HB3 0.00 -0.02 -0.19 -0.04 1.80 1.55 2fwsA17 ARG 441 HG2 -0.02 0.03 -0.26 -0.04 1.67 1.38 2fwsA17 ARG 441 HG3 -0.03 -0.03 -0.46 -0.04 1.67 1.12 2fwsA17 ARG 441 HD2 -0.01 0.01 -0.15 -0.04 3.22 3.03 2fwsA17 ARG 441 HD3 -0.00 -0.00 -0.23 -0.04 3.22 2.94 2fwsA17 VAL 442 H 0.03 0.54 0.23 -0.55 8.24 8.49 2fwsA17 VAL 442 HA 0.03 0.09 0.73 -0.75 4.13 4.23 2fwsA17 VAL 442 HB 0.14 -0.07 0.07 -0.04 2.12 2.21 2fwsA17 VAL 442 HG13 0.00 0.01 -0.23 -0.04 0.97 0.72 2fwsA17 VAL 442 HG23 0.15 0.02 -0.20 -0.04 0.95 0.88 2fwsA17 GLY 443 H -0.02 0.08 0.11 -0.55 8.43 8.06 2fwsA17 GLY 443 HA2 0.03 0.27 0.65 -0.51 4.01 4.44 2fwsA17 GLY 443 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.82 2fwsA17 ILE 444 H 0.06 0.92 0.41 -0.55 8.25 9.09 2fwsA17 ILE 444 HA 0.19 -0.02 1.04 -0.75 4.18 4.63 2fwsA17 ILE 444 HB 0.08 0.12 0.11 -0.04 1.89 2.16 2fwsA17 ILE 444 HG12 0.09 0.09 -0.29 -0.04 1.49 1.34 2fwsA17 ILE 444 HG13 0.10 -0.02 -0.24 -0.04 1.21 1.02 2fwsA17 ILE 444 HG23 0.16 0.02 -0.01 -0.04 0.93 1.06 2fwsA17 ILE 444 HD13 0.20 -0.02 -0.31 -0.04 0.88 0.71 2fwsA17 ILE 445 H 0.11 0.29 0.37 -0.55 8.25 8.46 2fwsA17 ILE 445 HA 0.03 0.09 0.57 -0.75 4.18 4.12 2fwsA17 ILE 445 HB 0.02 0.26 -0.54 -0.04 1.89 1.58 2fwsA17 ILE 445 HG12 0.03 0.04 -0.24 -0.04 1.49 1.28 2fwsA17 ILE 445 HG13 0.06 -0.17 -0.32 -0.04 1.21 0.74 2fwsA17 ILE 445 HG23 0.01 0.01 -0.29 -0.04 0.93 0.62 2fwsA17 ILE 445 HD13 0.05 -0.02 -0.48 -0.04 0.88 0.39 2fwsA17 ASP 446 H 0.01 0.12 0.06 -0.55 8.40 8.04 2fwsA17 ASP 446 HA 0.00 0.13 0.74 -0.75 4.63 4.75 2fwsA17 ASP 446 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 2fwsA17 ASP 446 HB3 -0.00 -0.01 0.21 -0.04 2.70 2.85 2fwsA17 ASP 447 H -0.01 0.44 -0.00 -0.55 8.40 8.27 2fwsA17 ASP 447 HA -0.02 0.19 0.66 -0.75 4.63 4.71 2fwsA17 ASP 447 HB2 -0.03 -0.05 0.03 -0.04 2.71 2.62 2fwsA17 ASP 447 HB3 -0.04 0.31 0.11 -0.04 2.70 3.03 2fwsA17 ASP 448 H -0.02 0.25 -0.24 -0.55 8.40 7.83 2fwsA17 ASP 448 HA -0.05 0.22 1.12 -0.75 4.63 5.17 2fwsA17 ASP 448 HB2 -0.04 -0.04 -0.05 -0.04 2.71 2.55 2fwsA17 ASP 448 HB3 -0.05 0.05 0.15 -0.04 2.70 2.81 2fwsA17 ILE 449 H -0.04 0.49 0.10 -0.55 8.25 8.24 2fwsA17 ILE 449 HA -0.02 0.16 0.64 -0.75 4.18 4.20 2fwsA17 ILE 449 HB 0.01 0.02 -0.14 -0.04 1.89 1.74 2fwsA17 ILE 449 HG12 -0.01 -0.14 -0.53 -0.04 1.49 0.77 2fwsA17 ILE 449 HG13 0.00 0.03 -0.13 -0.04 1.21 1.07 2fwsA17 ILE 449 HG23 0.07 0.06 -0.01 -0.04 0.93 1.01 2fwsA17 ILE 449 HD13 0.01 0.07 -0.09 -0.04 0.88 0.83 2fwsA17 PHE 450 H 0.21 0.17 0.08 -0.55 8.34 8.25 2fwsA17 PHE 450 HA -0.03 -0.00 0.71 -0.75 4.62 4.54 2fwsA17 PHE 450 HB2 -0.13 0.00 0.16 -0.04 3.15 3.14 2fwsA17 PHE 450 HB3 -0.34 0.03 -0.05 -0.04 3.06 2.66 2fwsA17 PHE 450 HD2 -0.72 -0.01 0.04 -0.04 7.28 6.56 2fwsA17 PHE 450 HE2 -0.13 0.04 0.00 -0.04 7.38 7.25 2fwsA17 PHE 450 HZ -0.07 0.01 -0.00 -0.04 7.32 7.22 2fwsA17 GLU 451 H 0.14 0.09 0.20 -0.55 8.60 8.48 2fwsA17 GLU 451 HA 0.09 0.21 0.78 -0.75 4.29 4.61 2fwsA17 GLU 451 HB2 0.07 -0.17 0.24 -0.04 2.09 2.18 2fwsA17 GLU 451 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 2fwsA17 GLU 451 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 2fwsA17 GLU 451 HG3 0.01 0.36 -0.13 -0.04 2.34 2.54 2fwsA17 GLU 452 H 0.08 0.32 0.05 -0.55 8.60 8.51 2fwsA17 GLU 452 HA 0.08 0.07 1.07 -0.75 4.29 4.75 2fwsA17 GLU 452 HB2 0.07 0.07 0.13 -0.04 2.09 2.32 2fwsA17 GLU 452 HB3 0.06 0.03 0.02 -0.04 1.99 2.06 2fwsA17 GLU 452 HG2 0.24 0.04 -0.26 -0.04 2.34 2.33 2fwsA17 GLU 452 HG3 0.25 -0.03 -0.55 -0.04 2.34 1.96 2fwsA17 ASP 453 H -0.02 0.09 0.07 -0.55 8.40 7.99 2fwsA17 ASP 453 HA -0.18 0.06 0.32 -0.75 4.63 4.07 2fwsA17 ASP 453 HB2 -0.03 0.12 -0.16 -0.04 2.71 2.59 2fwsA17 ASP 453 HB3 -0.09 0.02 0.09 -0.04 2.70 2.67 2fwsA17 GLU 454 H -0.01 0.05 -0.04 -0.55 8.60 8.05 2fwsA17 GLU 454 HA 0.07 0.22 0.90 -0.75 4.29 4.74 2fwsA17 GLU 454 HB2 0.09 0.01 -0.02 -0.04 2.09 2.13 2fwsA17 GLU 454 HB3 0.02 0.04 0.02 -0.04 1.99 2.02 2fwsA17 GLU 454 HG2 0.04 -0.09 0.09 -0.04 2.34 2.34 2fwsA17 GLU 454 HG3 0.20 -0.01 0.07 -0.04 2.34 2.56 2fwsA17 ASN 455 H 0.12 0.29 0.25 -0.55 8.53 8.65 2fwsA17 ASN 455 HA -0.14 0.29 1.09 -0.75 4.76 5.24 2fwsA17 ASN 455 HB2 -0.16 0.04 -0.15 -0.04 2.88 2.58 2fwsA17 ASN 455 HB3 -0.11 -0.08 -0.20 -0.04 2.79 2.36 2fwsA17 ASN 455 HD21 -0.05 0.06 -0.26 -0.04 7.03 6.74 2fwsA17 ASN 455 HD22 -0.00 -0.02 -0.12 -0.04 7.74 7.56 2fwsA17 PHE 456 H -0.56 0.63 0.35 -0.55 8.34 8.20 2fwsA17 PHE 456 HA 0.02 0.09 0.83 -0.75 4.62 4.81 2fwsA17 PHE 456 HB2 -0.02 -0.08 0.35 -0.04 3.15 3.36 2fwsA17 PHE 456 HB3 -0.02 0.10 -0.05 -0.04 3.06 3.05 2fwsA17 PHE 456 HD2 -1.05 0.01 -0.35 -0.04 7.28 5.85 2fwsA17 PHE 456 HE2 -0.57 -0.00 -0.17 -0.04 7.38 6.60 2fwsA17 PHE 456 HZ -0.21 -0.02 -0.14 -0.04 7.32 6.90 2fwsA17 LEU 457 H 0.29 0.13 0.31 -0.55 8.37 8.54 2fwsA17 LEU 457 HA -0.06 0.33 0.98 -0.75 4.35 4.85 2fwsA17 LEU 457 HB2 0.15 -0.07 0.11 -0.04 1.64 1.78 2fwsA17 LEU 457 HB3 -0.37 0.07 -0.06 -0.04 1.64 1.23 2fwsA17 LEU 457 HG 0.08 -0.12 -0.23 -0.04 1.64 1.33 2fwsA17 LEU 457 HD13 0.18 0.01 -0.05 -0.04 0.93 1.03 2fwsA17 LEU 457 HD23 -0.04 0.04 -0.14 -0.04 0.89 0.71 2fwsA17 VAL 458 H -0.14 0.71 0.30 -0.55 8.24 8.57 2fwsA17 VAL 458 HA 0.14 0.30 1.16 -0.75 4.13 4.97 2fwsA17 VAL 458 HB -0.26 -0.12 0.18 -0.04 2.12 1.88 2fwsA17 VAL 458 HG13 0.32 0.04 -0.15 -0.04 0.97 1.14 2fwsA17 VAL 458 HG23 0.14 0.00 -0.13 -0.04 0.95 0.92 2fwsA17 HIS 459 H 0.25 0.34 0.14 -0.55 8.41 8.59 2fwsA17 HIS 459 HA 0.19 0.29 1.00 -0.75 4.63 5.36 2fwsA17 HIS 459 HB2 0.10 -0.00 -0.00 -0.04 3.26 3.32 2fwsA17 HIS 459 HB3 0.11 0.09 -0.07 -0.04 3.20 3.28 2fwsA17 HIS 459 HD2 0.08 0.06 -0.16 -0.04 6.97 6.91 2fwsA17 HIS 459 HE1 0.06 0.01 -0.08 -0.04 7.75 7.70 2fwsA17 LEU 460 H 0.26 0.31 0.25 -0.55 8.37 8.64 2fwsA17 LEU 460 HA 0.22 0.27 1.02 -0.75 4.35 5.11 2fwsA17 LEU 460 HB2 0.11 -0.10 0.26 -0.04 1.64 1.87 2fwsA17 LEU 460 HB3 0.09 0.04 0.02 -0.04 1.64 1.75 2fwsA17 LEU 460 HG 0.16 0.07 -0.03 -0.04 1.64 1.79 2fwsA17 LEU 460 HD13 -0.30 -0.02 -0.12 -0.04 0.93 0.44 2fwsA17 LEU 460 HD23 0.13 0.01 -0.23 -0.04 0.89 0.76 2fwsA17 SER 461 H 0.15 0.75 0.32 -0.55 8.46 9.13 2fwsA17 SER 461 HA 0.08 0.08 0.67 -0.75 4.49 4.57 2fwsA17 SER 461 HB2 0.07 0.02 -0.08 -0.04 3.95 3.91 2fwsA17 SER 461 HB3 0.05 -0.06 0.03 -0.04 3.93 3.91 2fwsA17 ASN 462 H 0.06 0.12 0.11 -0.55 8.53 8.27 2fwsA17 ASN 462 HA 0.05 -0.01 0.44 -0.75 4.76 4.48 2fwsA17 ASN 462 HB2 0.04 -0.03 -0.01 -0.04 2.88 2.84 2fwsA17 ASN 462 HB3 0.06 0.13 0.37 -0.04 2.79 3.31 2fwsA17 ASN 462 HD21 0.06 -0.03 -0.09 -0.04 7.03 6.93 2fwsA17 ASN 462 HD22 0.03 -0.01 -0.17 -0.04 7.74 7.54 2fwsA17 VAL 463 H 0.06 0.13 0.17 -0.55 8.24 8.05 2fwsA17 VAL 463 HA 0.10 0.26 1.24 -0.75 4.13 4.97 2fwsA17 VAL 463 HB 0.06 0.00 -0.04 -0.04 2.12 2.10 2fwsA17 VAL 463 HG13 0.07 0.00 -0.07 -0.04 0.97 0.93 2fwsA17 VAL 463 HG23 0.06 -0.03 -0.15 -0.04 0.95 0.79 2fwsA17 LYS 464 H 0.15 0.97 0.48 -0.55 8.42 9.46 2fwsA17 LYS 464 HA 0.06 0.10 0.91 -0.75 4.32 4.64 2fwsA17 LYS 464 HB2 0.03 -0.00 -0.17 -0.04 1.87 1.68 2fwsA17 LYS 464 HB3 0.11 0.01 0.03 -0.04 1.79 1.90 2fwsA17 LYS 464 HG2 -0.01 0.03 -0.29 -0.04 1.46 1.15 2fwsA17 LYS 464 HG3 -0.03 -0.01 0.00 -0.04 1.46 1.39 2fwsA17 LYS 464 HD2 -0.42 -0.02 -0.14 -0.04 1.69 1.07 2fwsA17 LYS 464 HD3 -0.26 0.01 -0.11 -0.04 1.68 1.28 2fwsA17 LYS 464 HE2 -0.08 -0.00 -0.06 -0.04 2.99 2.81 2fwsA17 LYS 464 HE3 -0.06 0.01 -0.11 -0.04 2.99 2.79 2fwsA17 VAL 465 H 0.08 0.19 0.15 -0.55 8.24 8.11 2fwsA17 VAL 465 HA 0.20 0.17 0.97 -0.75 4.13 4.71 2fwsA17 VAL 465 HB 0.14 -0.01 -0.01 -0.04 2.12 2.20 2fwsA17 VAL 465 HG13 0.09 0.04 -0.14 -0.04 0.97 0.91 2fwsA17 VAL 465 HG23 0.12 -0.03 -0.08 -0.04 0.95 0.92 2fwsA17 SER 466 H 0.24 0.90 0.30 -0.55 8.46 9.35 2fwsA17 SER 466 HA 0.04 0.03 0.76 -0.75 4.49 4.57 2fwsA17 SER 466 HB2 0.30 -0.04 0.05 -0.04 3.95 4.22 2fwsA17 SER 466 HB3 0.24 -0.06 0.25 -0.04 3.93 4.32 2fwsA17 SER 467 H 0.04 0.13 0.15 -0.55 8.46 8.23 2fwsA17 SER 467 HA 0.06 0.12 0.61 -0.75 4.49 4.52 2fwsA17 SER 467 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 2fwsA17 SER 467 HB3 0.03 0.15 0.15 -0.04 3.93 4.22 2fwsA17 GLU 468 H 0.03 0.08 0.10 -0.55 8.60 8.27 2fwsA17 GLU 468 HA 0.02 0.11 0.48 -0.75 4.29 4.16 2fwsA17 GLU 468 HB2 0.02 0.07 0.07 -0.04 2.09 2.20 2fwsA17 GLU 468 HB3 0.02 -0.11 0.17 -0.04 1.99 2.03 2fwsA17 GLU 468 HG2 0.03 -0.01 0.08 -0.04 2.34 2.40 2fwsA17 GLU 468 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 2fwsA17 ALA 469 H 0.02 0.11 0.13 -0.55 8.40 8.10 2fwsA17 ALA 469 HA 0.01 0.16 0.34 -0.75 4.34 4.11 2fwsA17 ALA 469 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 2fwsA17 SER 470 H 0.01 -0.03 -0.27 -0.55 8.46 7.62 2fwsA17 SER 470 HA 0.00 0.02 0.54 -0.75 4.49 4.30 2fwsA17 SER 470 HB2 0.01 0.02 0.11 -0.04 3.95 4.04 2fwsA17 SER 470 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 2fwsA17 GLU 471 H -0.00 0.16 0.24 -0.55 8.60 8.46 2fwsA17 GLU 471 HA -0.00 0.20 0.68 -0.75 4.29 4.42 2fwsA17 GLU 471 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 2fwsA17 GLU 471 HB3 -0.01 -0.02 0.14 -0.04 1.99 2.06 2fwsA17 GLU 471 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.20 2fwsA17 GLU 471 HG3 -0.00 0.28 -0.11 -0.04 2.34 2.46 2fwsA17 ASP 472 H -0.00 -0.05 -0.15 -0.55 8.40 7.65 2fwsA17 ASP 472 HA -0.00 0.11 0.68 -0.75 4.63 4.66 2fwsA17 ASP 472 HB2 -0.00 0.01 0.04 -0.04 2.71 2.72 2fwsA17 ASP 472 HB3 -0.00 -0.01 0.08 -0.04 2.70 2.72 2fwsA17 GLY 473 H -0.00 0.08 0.16 -0.55 8.43 8.12 2fwsA17 GLY 473 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 2fwsA17 GLY 473 HA3 -0.00 0.13 0.55 -0.51 4.01 4.18 2fwsA17 ILE 474 H -0.00 0.17 0.12 -0.55 8.25 7.99 2fwsA17 ILE 474 HA -0.00 0.23 0.89 -0.75 4.18 4.54 2fwsA17 ILE 474 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 2fwsA17 ILE 474 HG12 -0.00 -0.09 -0.24 -0.04 1.49 1.12 2fwsA17 ILE 474 HG13 -0.00 0.00 -0.04 -0.04 1.21 1.13 2fwsA17 ILE 474 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.73 2fwsA17 ILE 474 HD13 -0.00 0.07 -0.05 -0.04 0.88 0.86 2fwsA17 LEU 475 H 0.00 0.28 -0.04 -0.55 8.37 8.06 2fwsA17 LEU 475 HA 0.00 0.09 0.76 -0.75 4.35 4.45 2fwsA17 LEU 475 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 2fwsA17 LEU 475 HB3 0.01 0.06 -0.12 -0.04 1.64 1.55 2fwsA17 LEU 475 HG 0.01 -0.05 0.09 -0.04 1.64 1.65 2fwsA17 LEU 475 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2fwsA17 LEU 475 HD23 0.00 0.05 -0.19 -0.04 0.89 0.72 2fwsA17 GLU 476 H -0.00 0.18 0.01 -0.55 8.60 8.24 2fwsA17 GLU 476 HA 0.00 -0.02 0.45 -0.75 4.29 3.97 2fwsA17 GLU 476 HB2 -0.02 0.05 0.16 -0.04 2.09 2.25 2fwsA17 GLU 476 HB3 -0.02 -0.00 0.07 -0.04 1.99 1.99 2fwsA17 GLU 476 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 2fwsA17 GLU 476 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 2fwsA17 ALA 477 H 0.02 0.19 0.27 -0.55 8.40 8.34 2fwsA17 ALA 477 HA 0.07 0.22 0.73 -0.75 4.34 4.60 2fwsA17 ALA 477 HB3 0.09 0.04 -0.01 -0.04 1.41 1.49 2fwsA17 ASN 478 H -0.00 -0.04 -0.25 -0.55 8.53 7.69 2fwsA17 ASN 478 HA 0.04 0.03 0.21 -0.75 4.76 4.28 2fwsA17 ASN 478 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.89 2fwsA17 ASN 478 HB3 -0.04 0.04 0.09 -0.04 2.79 2.84 2fwsA17 ASN 478 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 2fwsA17 ASN 478 HD22 -0.01 -0.01 -0.25 -0.04 7.74 7.43 2fwsA17 HIS 479 H 0.16 0.24 0.19 -0.55 8.41 8.45 2fwsA17 HIS 479 HA 0.00 0.23 0.92 -0.75 4.63 5.02 2fwsA17 HIS 479 HB2 0.00 -0.08 0.19 -0.04 3.26 3.34 2fwsA17 HIS 479 HB3 -0.01 0.11 0.10 -0.04 3.20 3.36 2fwsA17 HIS 479 HD2 -0.00 0.13 -0.00 -0.04 6.97 7.05 2fwsA17 HIS 479 HE1 0.01 -0.05 -0.10 -0.04 7.75 7.57 2fwsA17 VAL 480 H 0.12 0.16 0.05 -0.55 8.24 8.02 2fwsA17 VAL 480 HA 0.04 0.23 0.76 -0.75 4.13 4.41 2fwsA17 VAL 480 HB 0.02 0.01 -0.28 -0.04 2.12 1.82 2fwsA17 VAL 480 HG13 0.00 -0.04 -0.27 -0.04 0.97 0.63 2fwsA17 VAL 480 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 2fwsA17 SER 481 H 0.03 1.00 0.07 -0.55 8.46 9.01 2fwsA17 SER 481 HA 0.04 -0.03 0.33 -0.75 4.49 4.07 2fwsA17 SER 481 HB2 0.05 0.29 0.20 -0.04 3.95 4.45 2fwsA17 SER 481 HB3 0.03 -0.26 -0.04 -0.04 3.93 3.62 2fwsA17 ALA 482 H 0.02 0.07 0.04 -0.55 8.40 7.98 2fwsA17 ALA 482 HA 0.01 0.25 0.88 -0.75 4.34 4.73 2fwsA17 ALA 482 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 2fwsA17 LEU 483 H 0.01 0.02 -0.00 -0.55 8.37 7.85 2fwsA17 LEU 483 HA -0.00 0.16 0.93 -0.75 4.35 4.68 2fwsA17 LEU 483 HB2 -0.03 -0.09 0.00 -0.04 1.64 1.49 2fwsA17 LEU 483 HB3 -0.02 0.15 0.20 -0.04 1.64 1.93 2fwsA17 LEU 483 HG -0.05 0.02 0.03 -0.04 1.64 1.61 2fwsA17 LEU 483 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 2fwsA17 LEU 483 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 2fwsA17 ALA 484 H 0.02 0.64 0.31 -0.55 8.40 8.82 2fwsA17 ALA 484 HA 0.02 0.20 0.90 -0.75 4.34 4.70 2fwsA17 ALA 484 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 2fwsA17 CYS 485 H 0.02 0.27 0.12 -0.55 8.50 8.36 2fwsA17 CYS 485 HA 0.03 0.07 0.75 -0.75 4.58 4.68 2fwsA17 CYS 485 HB2 0.03 0.12 -0.02 -0.04 2.97 3.05 2fwsA17 CYS 485 HB3 0.03 -0.06 0.14 -0.04 2.97 3.05 2fwsA17 LEU 486 H 0.04 0.15 0.13 -0.55 8.37 8.14 2fwsA17 LEU 486 HA 0.04 -0.04 0.72 -0.75 4.35 4.31 2fwsA17 LEU 486 HB2 0.06 0.25 -0.08 -0.04 1.64 1.84 2fwsA17 LEU 486 HB3 0.04 0.03 0.23 -0.04 1.64 1.90 2fwsA17 LEU 486 HG 0.03 -0.09 0.05 -0.04 1.64 1.59 2fwsA17 LEU 486 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2fwsA17 LEU 486 HD23 0.06 0.02 0.05 -0.04 0.89 0.99 2fwsA17 GLY 487 H 0.18 0.62 0.09 -0.55 8.43 8.78 2fwsA17 GLY 487 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 2fwsA17 GLY 487 HA3 0.08 -0.04 0.16 -0.51 4.01 3.70 2fwsA17 SER 488 H 0.10 0.02 -0.14 -0.55 8.46 7.89 2fwsA17 SER 488 HA 0.01 0.20 0.62 -0.75 4.49 4.56 2fwsA17 SER 488 HB2 0.15 -0.17 0.06 -0.04 3.95 3.95 2fwsA17 SER 488 HB3 0.08 0.03 0.18 -0.04 3.93 4.18 2fwsA17 PRO 489 HA 0.07 0.09 0.41 -0.51 4.44 4.51 2fwsA17 PRO 489 HB2 0.14 0.01 -0.07 -0.04 2.28 2.31 2fwsA17 PRO 489 HB3 0.09 0.06 0.10 -0.04 2.02 2.24 2fwsA17 PRO 489 HG2 0.10 -0.18 0.19 -0.04 2.03 2.10 2fwsA17 PRO 489 HG3 0.07 0.09 0.11 -0.04 2.03 2.25 2fwsA17 PRO 489 HD2 0.05 0.09 0.24 -0.04 3.68 4.03 2fwsA17 PRO 489 HD3 0.05 0.17 0.12 -0.04 3.65 3.95 2fwsA17 SER 490 H 0.15 0.15 0.17 -0.55 8.46 8.38 2fwsA17 SER 490 HA 0.16 -0.04 0.10 -0.75 4.49 3.96 2fwsA17 SER 490 HB2 0.10 0.05 0.05 -0.04 3.95 4.11 2fwsA17 SER 490 HB3 0.33 -0.04 -0.03 -0.04 3.93 4.15 2fwsA17 THR 491 H 0.17 0.18 0.12 -0.55 8.28 8.20 2fwsA17 THR 491 HA 0.01 0.60 1.09 -0.75 4.39 5.34 2fwsA17 THR 491 HB 0.01 -0.01 0.13 -0.04 4.32 4.40 2fwsA17 THR 491 HG23 -0.39 -0.01 -0.21 -0.04 1.22 0.57 2fwsA17 ALA 492 H -0.33 0.47 0.26 -0.55 8.40 8.26 2fwsA17 ALA 492 HA -0.15 0.37 1.09 -0.75 4.34 4.89 2fwsA17 ALA 492 HB3 -0.76 -0.01 -0.03 -0.04 1.41 0.56 2fwsA17 THR 493 H -0.09 0.76 0.37 -0.55 8.28 8.77 2fwsA17 THR 493 HA -0.14 0.24 1.02 -0.75 4.39 4.75 2fwsA17 THR 493 HB -0.07 -0.05 0.26 -0.04 4.32 4.41 2fwsA17 THR 493 HG23 -0.10 -0.00 -0.14 -0.04 1.22 0.94 2fwsA17 VAL 494 H -0.41 0.78 0.29 -0.55 8.24 8.36 2fwsA17 VAL 494 HA -0.22 0.29 1.06 -0.75 4.13 4.51 2fwsA17 VAL 494 HB -1.85 -0.06 0.06 -0.04 2.12 0.23 2fwsA17 VAL 494 HG13 -0.45 -0.01 -0.29 -0.04 0.97 0.18 2fwsA17 VAL 494 HG23 -0.27 0.01 -0.27 -0.04 0.95 0.39 2fwsA17 THR 495 H -0.16 0.83 0.27 -0.55 8.28 8.67 2fwsA17 THR 495 HA -0.20 0.12 0.86 -0.75 4.39 4.41 2fwsA17 THR 495 HB -0.13 -0.02 0.15 -0.04 4.32 4.28 2fwsA17 THR 495 HG23 -0.30 0.00 -0.20 -0.04 1.22 0.68 2fwsA17 ILE 496 H -0.11 0.66 0.24 -0.55 8.25 8.49 2fwsA17 ILE 496 HA -0.01 0.17 0.88 -0.75 4.18 4.47 2fwsA17 ILE 496 HB 0.14 0.07 0.10 -0.04 1.89 2.16 2fwsA17 ILE 496 HG12 0.15 0.01 -0.20 -0.04 1.49 1.41 2fwsA17 ILE 496 HG13 -0.04 -0.04 -0.28 -0.04 1.21 0.81 2fwsA17 ILE 496 HG23 0.11 -0.02 -0.38 -0.04 0.93 0.60 2fwsA17 ILE 496 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.54 2fwsA17 PHE 497 H 0.15 0.88 0.36 -0.55 8.34 9.18 2fwsA17 PHE 497 HA 0.03 0.05 1.05 -0.75 4.62 5.00 2fwsA17 PHE 497 HB2 0.00 0.09 0.07 -0.04 3.15 3.27 2fwsA17 PHE 497 HB3 0.01 -0.04 0.06 -0.04 3.06 3.04 2fwsA17 PHE 497 HD2 0.01 0.01 0.06 -0.04 7.28 7.31 2fwsA17 PHE 497 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 2fwsA17 PHE 497 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 2fwsA17 ASP 498 H 0.09 0.27 0.30 -0.55 8.40 8.51 2fwsA17 ASP 498 HA 0.08 0.12 0.52 -0.75 4.63 4.60 2fwsA17 ASP 498 HB2 0.06 0.12 0.19 -0.04 2.71 3.04 2fwsA17 ASP 498 HB3 0.09 -0.00 0.33 -0.04 2.70 3.08 2fwsA17 ASP 499 H 0.21 0.13 -0.02 -0.55 8.40 8.17 2fwsA17 ASP 499 HA 0.09 0.06 0.13 -0.75 4.63 4.15 2fwsA17 ASP 499 HB2 0.05 -0.05 -0.22 -0.04 2.71 2.45 2fwsA17 ASP 499 HB3 0.02 0.20 0.08 -0.04 2.70 2.96 2fwsA17 ASP 500 H 0.09 -0.23 -0.59 -0.55 8.40 7.13 2fwsA17 ASP 500 HA 0.03 0.25 0.65 -0.75 4.63 4.80 2fwsA17 ASP 500 HB2 0.00 -0.15 0.10 -0.04 2.71 2.62 2fwsA17 ASP 500 HB3 -0.06 0.08 0.08 -0.04 2.70 2.75 2fwsA17 HIS 501 H 0.16 -0.31 0.19 -0.55 8.41 7.91 2fwsA17 HIS 501 HA 0.18 0.20 0.60 -0.75 4.63 4.85 2fwsA17 HIS 501 HB2 0.06 0.08 -0.10 -0.04 3.26 3.26 2fwsA17 HIS 501 HB3 0.10 -0.13 0.08 -0.04 3.20 3.21 2fwsA17 HIS 501 HD2 0.17 0.00 -0.34 -0.04 6.97 6.76 2fwsA17 HIS 501 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 2fwsA17 ALA 502 H 0.15 -0.27 0.24 -0.55 8.40 7.98 2fwsA17 ALA 502 HA 0.02 0.13 0.60 -0.75 4.34 4.34 2fwsA17 ALA 502 HB3 0.07 0.00 0.31 -0.04 1.41 1.75 2fwsA17 GLY 503 H -0.01 0.39 0.26 -0.55 8.43 8.53 2fwsA17 GLY 503 HA2 0.10 0.04 0.39 -0.51 4.01 4.03 2fwsA17 GLY 503 HA3 0.21 0.03 0.48 -0.51 4.01 4.22 2fwsA17 ILE 504 H 0.19 0.53 0.10 -0.55 8.25 8.51 2fwsA17 ILE 504 HA 0.01 0.17 0.73 -0.75 4.18 4.34 2fwsA17 ILE 504 HB -0.06 0.08 -0.05 -0.04 1.89 1.82 2fwsA17 ILE 504 HG12 -0.04 0.06 0.16 -0.04 1.49 1.63 2fwsA17 ILE 504 HG13 0.13 -0.20 0.06 -0.04 1.21 1.16 2fwsA17 ILE 504 HG23 -0.14 0.00 -0.01 -0.04 0.93 0.74 2fwsA17 ILE 504 HD13 -0.15 -0.00 -0.01 -0.04 0.88 0.67 2fwsA17 PHE 505 H -0.28 0.25 0.07 -0.55 8.34 7.83 2fwsA17 PHE 505 HA 0.04 0.08 0.17 -0.75 4.62 4.15 2fwsA17 PHE 505 HB2 0.10 0.19 -0.03 -0.04 3.15 3.37 2fwsA17 PHE 505 HB3 0.04 -0.06 -0.56 -0.04 3.06 2.45 2fwsA17 PHE 505 HD2 0.04 0.12 -0.27 -0.04 7.28 7.13 2fwsA17 PHE 505 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.33 2fwsA17 PHE 505 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.26 2fwsA17 THR 506 H 0.18 0.49 0.24 -0.55 8.28 8.64 2fwsA17 THR 506 HA 0.10 0.07 0.62 -0.75 4.39 4.42 2fwsA17 THR 506 HB -0.03 0.04 -0.18 -0.04 4.32 4.11 2fwsA17 THR 506 HG23 -0.13 0.14 -0.04 -0.04 1.22 1.15 2fwsA17 PHE 507 H 0.34 0.08 0.15 -0.55 8.34 8.35 2fwsA17 PHE 507 HA 0.06 0.08 0.57 -0.75 4.62 4.58 2fwsA17 PHE 507 HB2 0.02 -0.04 0.10 -0.04 3.15 3.20 2fwsA17 PHE 507 HB3 0.03 0.01 0.11 -0.04 3.06 3.17 2fwsA17 PHE 507 HD2 0.01 -0.03 0.01 -0.04 7.28 7.23 2fwsA17 PHE 507 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 2fwsA17 PHE 507 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 2fwsA17 GLU 508 H 0.13 0.05 0.10 -0.55 8.60 8.34 2fwsA17 GLU 508 HA -0.01 -0.04 0.39 -0.75 4.29 3.87 2fwsA17 GLU 508 HB2 -0.26 0.22 0.35 -0.04 2.09 2.36 2fwsA17 GLU 508 HB3 -0.09 0.00 0.07 -0.04 1.99 1.93 2fwsA17 GLU 508 HG2 0.08 -0.00 -0.01 -0.04 2.34 2.36 2fwsA17 GLU 508 HG3 0.01 -0.10 -0.37 -0.04 2.34 1.84 2fwsA17 GLU 509 H -0.10 0.09 0.00 -0.55 8.60 8.05 2fwsA17 GLU 509 HA -0.20 0.27 0.48 -0.75 4.29 4.08 2fwsA17 GLU 509 HB2 -0.53 -0.01 0.01 -0.04 2.09 1.52 2fwsA17 GLU 509 HB3 -1.10 -0.03 -0.08 -0.04 1.99 0.73 2fwsA17 GLU 509 HG2 -0.32 -0.01 -0.03 -0.04 2.34 1.94 2fwsA17 GLU 509 HG3 -0.12 0.23 -0.12 -0.04 2.34 2.28