============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 3 0.900 4.292 26.419 40.589 -99.200 -91.000 TYR 10 0.840 6.868 8.036 42.773 -99.200 -91.000 PHE 14 1.000 11.203 15.514 37.184 -99.200 -91.000 HIS 23 0.900 8.461 11.203 22.556 -99.200 -91.000 TYR 28 0.840 11.032 16.472 25.267 -99.200 -91.000 PHE 42 1.000 21.228 24.114 37.896 -99.200 -91.000 PHE 49 1.000 26.652 17.591 34.062 -99.200 -91.000 TYR 56 0.840 22.483 4.844 14.077 -99.200 -91.000 TYR 58 0.840 27.189 7.551 10.809 -99.200 -91.000 TYR 60 0.840 30.655 10.424 21.083 -99.200 -91.000 HIS 64 0.900 31.985 13.990 21.272 -99.200 -91.000 PHE 80 1.000 29.074 4.674 30.836 -99.200 -91.000 PHE 99 1.000 18.893 8.601 28.621 -99.200 -91.000 HIS 100 0.900 22.665 14.519 22.445 -99.200 -91.000 PHE 103 1.000 16.844 15.748 13.211 -99.200 -91.000 PHE 114 1.000 16.872 -0.855 27.438 -99.200 -91.000 TYR 125 0.840 6.190 1.808 42.744 -99.200 -91.000 TYR 129 0.840 20.484 0.795 40.691 -99.200 -91.000 TYR 130 0.840 21.357 5.755 36.604 -99.200 -91.000 TYR 134 0.840 15.844 16.925 33.934 -99.200 -91.000 TYR 140 0.840 26.351 18.019 18.092 -99.200 -91.000 PHE 143 1.000 24.746 22.248 23.445 -99.200 -91.000 PHE 144 1.000 28.414 22.834 15.453 -99.200 -91.000 HIS 147 0.900 25.110 27.722 24.248 -99.200 -91.000 PHE 150 1.000 29.911 25.677 26.796 -99.200 -91.000 TYR 156 0.840 24.247 18.276 12.544 -99.200 -91.000 HIS 161 0.900 28.371 13.361 5.532 -99.200 -91.000 PHE 164 1.000 30.705 9.594 7.510 -99.200 -91.000 PHE 171 1.000 25.628 1.275 15.610 -99.200 -91.000 TRP 178 1.040 15.451 -5.594 11.234 -99.200 -91.000 TRP6 178 1.020 17.648 -6.268 11.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cwsA1 SER 373 HA 0.02 -0.06 0.21 -0.75 4.49 3.90 1cwsA1 SER 373 HB2 0.05 -0.00 0.02 -0.04 3.95 3.98 1cwsA1 SER 373 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 1cwsA1 ASP 374 H 0.02 0.25 0.14 -0.55 8.40 8.26 1cwsA1 ASP 374 HA -0.18 0.17 0.84 -0.75 4.63 4.71 1cwsA1 ASP 374 HB2 0.01 0.09 -0.17 -0.04 2.71 2.60 1cwsA1 ASP 374 HB3 0.04 0.02 0.04 -0.04 2.70 2.76 1cwsA1 HIS 375 H -0.19 0.15 0.10 -0.55 8.41 7.92 1cwsA1 HIS 375 HA 0.03 0.19 0.72 -0.75 4.63 4.82 1cwsA1 HIS 375 HB2 0.03 -0.01 0.07 -0.04 3.26 3.30 1cwsA1 HIS 375 HB3 0.02 0.00 0.16 -0.04 3.20 3.35 1cwsA1 HIS 375 HD2 0.02 -0.01 0.00 -0.04 6.97 6.93 1cwsA1 HIS 375 HE1 0.02 0.02 -0.12 -0.04 7.75 7.62 1cwsA1 ARG 376 H 0.10 0.03 -0.36 -0.55 8.46 7.67 1cwsA1 ARG 376 HA 0.09 0.20 0.91 -0.75 4.34 4.78 1cwsA1 ARG 376 HB2 0.13 0.01 0.02 -0.04 1.90 2.01 1cwsA1 ARG 376 HB3 0.07 -0.02 0.12 -0.04 1.80 1.93 1cwsA1 ARG 376 HG2 0.04 0.05 -0.06 -0.04 1.67 1.66 1cwsA1 ARG 376 HG3 0.08 -0.15 -0.29 -0.04 1.67 1.27 1cwsA1 ARG 376 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.12 1cwsA1 ARG 376 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1cwsA1 GLU 377 H 0.11 0.07 0.12 -0.55 8.60 8.35 1cwsA1 GLU 377 HA 0.10 0.10 0.50 -0.75 4.29 4.24 1cwsA1 GLU 377 HB2 0.12 -0.01 0.15 -0.04 2.09 2.30 1cwsA1 GLU 377 HB3 0.09 -0.03 0.11 -0.04 1.99 2.12 1cwsA1 GLU 377 HG2 0.33 0.06 -0.31 -0.04 2.34 2.38 1cwsA1 GLU 377 HG3 0.20 0.06 -0.02 -0.04 2.34 2.54 1cwsA1 LEU 378 H 0.12 0.08 0.11 -0.55 8.37 8.14 1cwsA1 LEU 378 HA 0.06 0.08 0.53 -0.75 4.35 4.26 1cwsA1 LEU 378 HB2 0.21 0.02 0.02 -0.04 1.64 1.85 1cwsA1 LEU 378 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 1cwsA1 LEU 378 HG 0.06 -0.08 -0.03 -0.04 1.64 1.56 1cwsA1 LEU 378 HD13 0.05 0.05 -0.07 -0.04 0.93 0.91 1cwsA1 LEU 378 HD23 0.03 -0.00 -0.31 -0.04 0.89 0.57 1cwsA1 ILE 379 H -0.22 0.63 0.27 -0.55 8.25 8.38 1cwsA1 ILE 379 HA -0.69 0.12 0.44 -0.75 4.18 3.29 1cwsA1 ILE 379 HB -0.46 0.09 0.01 -0.04 1.89 1.48 1cwsA1 ILE 379 HG12 -0.22 0.15 0.08 -0.04 1.49 1.46 1cwsA1 ILE 379 HG13 -0.23 -0.24 -0.13 -0.04 1.21 0.57 1cwsA1 ILE 379 HG23 -1.03 0.01 -0.19 -0.04 0.93 -0.32 1cwsA1 ILE 379 HD13 -0.18 0.02 -0.11 -0.04 0.88 0.57 1cwsA1 GLY 380 H -0.22 0.61 0.31 -0.55 8.43 8.58 1cwsA1 GLY 380 HA2 -0.20 0.07 0.39 -0.51 4.01 3.76 1cwsA1 GLY 380 HA3 -0.20 0.06 0.42 -0.51 4.01 3.78 1cwsA1 ASP 381 H -0.32 -0.03 -0.27 -0.55 8.40 7.23 1cwsA1 ASP 381 HA -0.63 0.56 0.98 -0.75 4.63 4.78 1cwsA1 ASP 381 HB2 -0.25 0.03 0.14 -0.04 2.71 2.59 1cwsA1 ASP 381 HB3 -0.26 -0.05 0.05 -0.04 2.70 2.40 1cwsA1 TYR 382 H -0.50 0.56 -0.34 -0.55 8.29 7.45 1cwsA1 TYR 382 HA -0.07 0.04 0.22 -0.75 4.56 3.99 1cwsA1 TYR 382 HB2 -0.08 0.12 -0.07 -0.04 3.06 2.98 1cwsA1 TYR 382 HB3 -0.05 -0.07 0.10 -0.04 2.98 2.92 1cwsA1 TYR 382 HD2 -0.10 0.02 -0.11 -0.04 7.15 6.92 1cwsA1 TYR 382 HE2 -0.11 -0.04 -0.03 -0.04 6.85 6.62 1cwsA1 SER 383 H -0.10 -0.08 -0.33 -0.55 8.46 7.40 1cwsA1 SER 383 HA -0.02 0.17 0.58 -0.75 4.49 4.47 1cwsA1 SER 383 HB2 -0.05 0.02 -0.01 -0.04 3.95 3.87 1cwsA1 SER 383 HB3 -0.08 0.08 -0.03 -0.04 3.93 3.86 1cwsA1 LYS 384 H -0.08 0.03 0.05 -0.55 8.42 7.87 1cwsA1 LYS 384 HA -0.01 0.16 0.47 -0.75 4.32 4.18 1cwsA1 LYS 384 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 1cwsA1 LYS 384 HB3 -0.03 0.17 -0.12 -0.04 1.79 1.77 1cwsA1 LYS 384 HG2 -0.08 -0.20 -0.18 -0.04 1.46 0.96 1cwsA1 LYS 384 HG3 -0.09 0.08 -0.20 -0.04 1.46 1.21 1cwsA1 LYS 384 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.51 1cwsA1 LYS 384 HD3 -0.02 0.04 -0.07 -0.04 1.68 1.58 1cwsA1 LYS 384 HE2 -0.02 0.10 -0.07 -0.04 2.99 2.96 1cwsA1 LYS 384 HE3 -0.04 -0.01 -0.19 -0.04 2.99 2.72 1cwsA1 ALA 385 H -0.01 0.17 0.08 -0.55 8.40 8.09 1cwsA1 ALA 385 HA 0.02 0.11 0.59 -0.75 4.34 4.31 1cwsA1 ALA 385 HB3 0.05 0.02 -0.01 -0.04 1.41 1.44 1cwsA1 PHE 386 H 0.29 0.19 0.10 -0.55 8.34 8.36 1cwsA1 PHE 386 HA 0.04 -0.01 0.40 -0.75 4.62 4.30 1cwsA1 PHE 386 HB2 0.07 0.01 0.07 -0.04 3.15 3.26 1cwsA1 PHE 386 HB3 0.16 0.02 -0.07 -0.04 3.06 3.12 1cwsA1 PHE 386 HD2 -0.07 0.04 -0.02 -0.04 7.28 7.19 1cwsA1 PHE 386 HE2 -0.16 0.07 -0.11 -0.04 7.38 7.14 1cwsA1 PHE 386 HZ -0.06 0.04 0.03 -0.04 7.32 7.29 1cwsA1 LEU 387 H 0.17 0.06 0.12 -0.55 8.37 8.16 1cwsA1 LEU 387 HA 0.03 0.17 0.47 -0.75 4.35 4.27 1cwsA1 LEU 387 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 1cwsA1 LEU 387 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.52 1cwsA1 LEU 387 HG -0.40 -0.04 -0.31 -0.04 1.64 0.85 1cwsA1 LEU 387 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 1cwsA1 LEU 387 HD23 -0.19 -0.00 -0.11 -0.04 0.89 0.54 1cwsA1 LEU 388 H 0.16 -0.01 -0.09 -0.55 8.37 7.88 1cwsA1 LEU 388 HA -0.16 0.19 0.74 -0.75 4.35 4.36 1cwsA1 LEU 388 HB2 -0.57 -0.01 -0.18 -0.04 1.64 0.84 1cwsA1 LEU 388 HB3 -0.34 0.00 -0.03 -0.04 1.64 1.24 1cwsA1 LEU 388 HG -0.29 -0.08 -0.08 -0.04 1.64 1.14 1cwsA1 LEU 388 HD13 -0.77 -0.00 -0.15 -0.04 0.93 -0.03 1cwsA1 LEU 388 HD23 -0.81 0.03 -0.21 -0.04 0.89 -0.14 1cwsA1 GLN 389 H -0.04 0.07 0.13 -0.55 8.47 8.09 1cwsA1 GLN 389 HA 0.02 0.09 0.42 -0.75 4.36 4.14 1cwsA1 GLN 389 HB2 0.01 -0.08 0.16 -0.04 2.15 2.19 1cwsA1 GLN 389 HB3 0.01 0.03 -0.06 -0.04 2.02 1.95 1cwsA1 GLN 389 HG2 0.02 0.03 0.04 -0.04 2.40 2.46 1cwsA1 GLN 389 HG3 0.03 0.05 0.03 -0.04 2.39 2.47 1cwsA1 GLN 389 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1cwsA1 GLN 389 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 1cwsA1 THR 390 H 0.02 0.15 0.21 -0.55 8.28 8.11 1cwsA1 THR 390 HA 0.03 0.23 1.01 -0.75 4.39 4.91 1cwsA1 THR 390 HB 0.07 0.02 0.18 -0.04 4.32 4.55 1cwsA1 THR 390 HG23 0.08 0.04 -0.19 -0.04 1.22 1.10 1cwsA1 VAL 391 H 0.09 0.58 0.28 -0.55 8.24 8.63 1cwsA1 VAL 391 HA 0.02 0.16 0.84 -0.75 4.13 4.39 1cwsA1 VAL 391 HB -0.00 0.01 0.08 -0.04 2.12 2.17 1cwsA1 VAL 391 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1cwsA1 VAL 391 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 1cwsA1 ASP 392 H -0.03 0.09 0.13 -0.55 8.40 8.05 1cwsA1 ASP 392 HA -0.04 0.15 0.61 -0.75 4.63 4.59 1cwsA1 ASP 392 HB2 -0.03 0.01 0.10 -0.04 2.71 2.76 1cwsA1 ASP 392 HB3 -0.06 -0.05 0.09 -0.04 2.70 2.64 1cwsA1 GLY 393 H -0.21 0.35 0.17 -0.55 8.43 8.19 1cwsA1 GLY 393 HA2 -0.55 0.12 0.71 -0.51 4.01 3.78 1cwsA1 GLY 393 HA3 -1.99 0.01 0.21 -0.51 4.01 1.73 1cwsA1 LYS 394 H -0.26 0.12 0.11 -0.55 8.42 7.83 1cwsA1 LYS 394 HA -0.12 0.08 0.34 -0.75 4.32 3.87 1cwsA1 LYS 394 HB2 -0.09 -0.00 0.14 -0.04 1.87 1.87 1cwsA1 LYS 394 HB3 -0.09 -0.01 0.15 -0.04 1.79 1.79 1cwsA1 LYS 394 HG2 -0.36 0.01 -0.22 -0.04 1.46 0.84 1cwsA1 LYS 394 HG3 -0.13 0.01 0.05 -0.04 1.46 1.34 1cwsA1 LYS 394 HD2 -0.13 0.01 -0.01 -0.04 1.69 1.53 1cwsA1 LYS 394 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.57 1cwsA1 LYS 394 HE2 0.03 -0.06 0.10 -0.04 2.99 3.02 1cwsA1 LYS 394 HE3 -0.53 -0.01 0.02 -0.04 2.99 2.43 1cwsA1 HIS 395 H 0.35 0.06 -0.16 -0.55 8.41 8.12 1cwsA1 HIS 395 HA 0.09 0.10 0.73 -0.75 4.63 4.79 1cwsA1 HIS 395 HB2 0.23 -0.02 0.14 -0.04 3.26 3.58 1cwsA1 HIS 395 HB3 0.09 -0.01 0.06 -0.04 3.20 3.30 1cwsA1 HIS 395 HD2 0.06 0.03 0.01 -0.04 6.97 7.02 1cwsA1 HIS 395 HE1 0.10 0.36 0.11 -0.04 7.75 8.27 1cwsA1 GLN 396 H 0.08 0.22 0.22 -0.55 8.47 8.44 1cwsA1 GLN 396 HA 0.07 0.14 0.38 -0.75 4.36 4.19 1cwsA1 GLN 396 HB2 0.05 -0.04 0.11 -0.04 2.15 2.22 1cwsA1 GLN 396 HB3 0.03 0.02 0.09 -0.04 2.02 2.13 1cwsA1 GLN 396 HG2 0.01 0.15 0.18 -0.04 2.40 2.70 1cwsA1 GLN 396 HG3 0.01 -0.03 0.10 -0.04 2.39 2.43 1cwsA1 GLN 396 HE21 -0.02 -0.08 0.01 -0.04 6.97 6.84 1cwsA1 GLN 396 HE22 -0.01 0.18 -0.06 -0.04 7.69 7.76 1cwsA1 ASP 397 H 0.12 -0.03 -0.27 -0.55 8.40 7.67 1cwsA1 ASP 397 HA 0.05 0.22 0.74 -0.75 4.63 4.89 1cwsA1 ASP 397 HB2 0.05 0.04 0.10 -0.04 2.71 2.86 1cwsA1 ASP 397 HB3 0.06 -0.02 0.02 -0.04 2.70 2.72 1cwsA1 LEU 398 H 0.16 0.30 -0.29 -0.55 8.37 8.00 1cwsA1 LEU 398 HA -0.02 0.17 0.75 -0.75 4.35 4.50 1cwsA1 LEU 398 HB2 0.04 0.04 0.02 -0.04 1.64 1.69 1cwsA1 LEU 398 HB3 -0.18 -0.01 0.05 -0.04 1.64 1.45 1cwsA1 LEU 398 HG 0.06 -0.13 -0.10 -0.04 1.64 1.43 1cwsA1 LEU 398 HD13 -0.22 -0.01 -0.02 -0.04 0.93 0.63 1cwsA1 LEU 398 HD23 -0.06 0.05 -0.15 -0.04 0.89 0.69 1cwsA1 LYS 399 H -0.10 0.18 0.19 -0.55 8.42 8.14 1cwsA1 LYS 399 HA 0.04 0.20 0.85 -0.75 4.32 4.65 1cwsA1 LYS 399 HB2 -0.18 0.07 0.25 -0.04 1.87 1.96 1cwsA1 LYS 399 HB3 -0.05 0.00 0.02 -0.04 1.79 1.73 1cwsA1 LYS 399 HG2 -0.28 0.01 -0.09 -0.04 1.46 1.06 1cwsA1 LYS 399 HG3 -1.12 -0.01 0.02 -0.04 1.46 0.30 1cwsA1 LYS 399 HD2 -0.48 -0.03 -0.01 -0.04 1.69 1.13 1cwsA1 LYS 399 HD3 -0.18 0.09 -0.05 -0.04 1.68 1.50 1cwsA1 LYS 399 HE2 -0.89 0.01 -0.05 -0.04 2.99 2.02 1cwsA1 LYS 399 HE3 -0.30 -0.05 -0.02 -0.04 2.99 2.57 1cwsA1 TYR 400 H 0.28 0.32 0.23 -0.55 8.29 8.58 1cwsA1 TYR 400 HA 0.12 0.20 1.11 -0.75 4.56 5.24 1cwsA1 TYR 400 HB2 0.05 0.18 -0.03 -0.04 3.06 3.21 1cwsA1 TYR 400 HB3 0.06 -0.03 -0.03 -0.04 2.98 2.94 1cwsA1 TYR 400 HD2 0.07 0.08 -0.19 -0.04 7.15 7.07 1cwsA1 TYR 400 HE2 0.12 0.25 -0.05 -0.04 6.85 7.13 1cwsA1 ILE 401 H 0.14 0.54 0.36 -0.55 8.25 8.74 1cwsA1 ILE 401 HA 0.02 0.23 0.94 -0.75 4.18 4.62 1cwsA1 ILE 401 HB -0.12 -0.02 0.05 -0.04 1.89 1.75 1cwsA1 ILE 401 HG12 -0.04 -0.01 -0.22 -0.04 1.49 1.19 1cwsA1 ILE 401 HG13 0.00 -0.10 -0.14 -0.04 1.21 0.94 1cwsA1 ILE 401 HG23 -0.36 0.05 -0.27 -0.04 0.93 0.31 1cwsA1 ILE 401 HD13 -0.13 0.01 -0.24 -0.04 0.88 0.48 1cwsA1 SER 402 H 0.00 0.16 0.15 -0.55 8.46 8.22 1cwsA1 SER 402 HA 0.06 0.25 0.70 -0.75 4.49 4.75 1cwsA1 SER 402 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 1cwsA1 SER 402 HB3 0.02 0.08 0.06 -0.04 3.93 4.05 1cwsA1 PRO 403 HA 0.27 0.08 0.35 -0.51 4.44 4.63 1cwsA1 PRO 403 HB2 0.09 0.02 0.03 -0.04 2.28 2.38 1cwsA1 PRO 403 HB3 0.16 0.10 0.04 -0.04 2.02 2.28 1cwsA1 PRO 403 HG2 0.05 0.13 -0.00 -0.04 2.03 2.17 1cwsA1 PRO 403 HG3 0.16 0.09 -0.03 -0.04 2.03 2.21 1cwsA1 PRO 403 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 1cwsA1 PRO 403 HD3 0.08 0.25 0.22 -0.04 3.65 4.16 1cwsA1 GLU 404 H 0.04 0.14 -0.24 -0.55 8.60 7.98 1cwsA1 GLU 404 HA -0.09 0.12 0.32 -0.75 4.29 3.90 1cwsA1 GLU 404 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 1cwsA1 GLU 404 HB3 -0.00 0.02 -0.08 -0.04 1.99 1.88 1cwsA1 GLU 404 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 1cwsA1 GLU 404 HG3 0.04 0.04 0.00 -0.04 2.34 2.39 1cwsA1 THR 405 H -0.01 0.15 -0.30 -0.55 8.28 7.57 1cwsA1 THR 405 HA -0.00 0.07 0.47 -0.75 4.39 4.17 1cwsA1 THR 405 HB -0.07 0.08 0.08 -0.04 4.32 4.37 1cwsA1 THR 405 HG23 -0.15 0.02 -0.05 -0.04 1.22 1.00 1cwsA1 MET 406 H -0.03 0.34 -0.32 -0.55 8.47 7.92 1cwsA1 MET 406 HA -0.13 0.01 0.28 -0.75 4.52 3.93 1cwsA1 MET 406 HB2 -0.07 -0.06 -0.02 -0.04 2.15 1.95 1cwsA1 MET 406 HB3 0.09 0.21 0.14 -0.04 2.03 2.43 1cwsA1 MET 406 HG2 -0.56 -0.01 -0.09 -0.04 2.63 1.92 1cwsA1 MET 406 HG3 -0.15 0.03 -0.19 -0.04 2.56 2.21 1cwsA1 MET 406 HE3 0.04 0.01 -0.06 -0.04 2.10 2.05 1cwsA1 VAL 407 H -0.15 0.49 -0.15 -0.55 8.24 7.87 1cwsA1 VAL 407 HA -0.36 0.05 0.42 -0.75 4.13 3.49 1cwsA1 VAL 407 HB -0.44 0.07 0.09 -0.04 2.12 1.80 1cwsA1 VAL 407 HG13 -0.55 -0.00 -0.12 -0.04 0.97 0.25 1cwsA1 VAL 407 HG23 -1.20 0.02 -0.03 -0.04 0.95 -0.29 1cwsA1 ALA 408 H -0.10 0.42 -0.26 -0.55 8.40 7.92 1cwsA1 ALA 408 HA -0.08 0.04 0.47 -0.75 4.34 4.01 1cwsA1 ALA 408 HB3 0.01 0.03 0.08 -0.04 1.41 1.50 1cwsA1 LEU 409 H -0.08 0.50 -0.21 -0.55 8.37 8.04 1cwsA1 LEU 409 HA -0.02 -0.08 0.40 -0.75 4.35 3.89 1cwsA1 LEU 409 HB2 -0.39 0.17 0.10 -0.04 1.64 1.48 1cwsA1 LEU 409 HB3 -1.32 0.01 -0.12 -0.04 1.64 0.17 1cwsA1 LEU 409 HG -0.23 -0.00 -0.05 -0.04 1.64 1.32 1cwsA1 LEU 409 HD13 -0.40 -0.02 -0.14 -0.04 0.93 0.33 1cwsA1 LEU 409 HD23 -0.46 -0.02 -0.10 -0.04 0.89 0.27 1cwsA1 LEU 410 H -0.08 0.45 -0.12 -0.55 8.37 8.07 1cwsA1 LEU 410 HA 0.33 0.08 0.44 -0.75 4.35 4.44 1cwsA1 LEU 410 HB2 0.00 -0.00 0.12 -0.04 1.64 1.72 1cwsA1 LEU 410 HB3 0.29 -0.01 0.03 -0.04 1.64 1.91 1cwsA1 LEU 410 HG 0.17 -0.03 0.00 -0.04 1.64 1.75 1cwsA1 LEU 410 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.91 1cwsA1 LEU 410 HD23 0.29 0.01 0.01 -0.04 0.89 1.17 1cwsA1 THR 411 H 0.01 0.44 -0.33 -0.55 8.28 7.85 1cwsA1 THR 411 HA 0.14 0.14 0.68 -0.75 4.39 4.60 1cwsA1 THR 411 HB 0.06 -0.05 0.16 -0.04 4.32 4.45 1cwsA1 THR 411 HG23 0.14 0.00 -0.01 -0.04 1.22 1.32 1cwsA1 GLY 412 H 0.07 0.37 -0.56 -0.55 8.43 7.76 1cwsA1 GLY 412 HA2 0.09 0.06 0.28 -0.51 4.01 3.92 1cwsA1 GLY 412 HA3 0.05 0.09 0.41 -0.51 4.01 4.05 1cwsA1 LYS 413 H -0.07 0.66 0.01 -0.55 8.42 8.47 1cwsA1 LYS 413 HA -0.17 0.10 0.43 -0.75 4.32 3.92 1cwsA1 LYS 413 HB2 -0.58 -0.05 -0.06 -0.04 1.87 1.14 1cwsA1 LYS 413 HB3 -0.48 -0.03 0.07 -0.04 1.79 1.31 1cwsA1 LYS 413 HG2 -0.11 0.09 0.02 -0.04 1.46 1.41 1cwsA1 LYS 413 HG3 -0.17 -0.11 0.07 -0.04 1.46 1.21 1cwsA1 LYS 413 HD2 -0.12 -0.05 -0.00 -0.04 1.69 1.48 1cwsA1 LYS 413 HD3 -0.16 -0.00 0.02 -0.04 1.68 1.50 1cwsA1 LYS 413 HE2 -0.05 0.12 -0.12 -0.04 2.99 2.89 1cwsA1 LYS 413 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1cwsA1 PHE 414 H 0.06 0.14 -0.37 -0.55 8.34 7.63 1cwsA1 PHE 414 HA -0.01 0.25 0.92 -0.75 4.62 5.02 1cwsA1 PHE 414 HB2 -0.07 0.04 -0.01 -0.04 3.15 3.07 1cwsA1 PHE 414 HB3 -0.02 -0.05 0.12 -0.04 3.06 3.07 1cwsA1 PHE 414 HD2 -0.08 0.01 -0.15 -0.04 7.28 7.02 1cwsA1 PHE 414 HE2 -0.07 0.02 -0.10 -0.04 7.38 7.19 1cwsA1 PHE 414 HZ -0.06 -0.03 -0.06 -0.04 7.32 7.14 1cwsA1 SER 415 H 0.04 0.49 -0.33 -0.55 8.46 8.12 1cwsA1 SER 415 HA 0.11 0.22 0.35 -0.75 4.49 4.41 1cwsA1 SER 415 HB2 0.06 0.01 0.06 -0.04 3.95 4.05 1cwsA1 SER 415 HB3 0.07 -0.00 0.13 -0.04 3.93 4.09 1cwsA1 ASN 416 H 0.05 0.09 -0.30 -0.55 8.53 7.83 1cwsA1 ASN 416 HA 0.04 0.07 0.38 -0.75 4.76 4.49 1cwsA1 ASN 416 HB2 0.03 0.00 0.01 -0.04 2.88 2.88 1cwsA1 ASN 416 HB3 0.04 0.04 -0.17 -0.04 2.79 2.66 1cwsA1 ASN 416 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1cwsA1 ASN 416 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1cwsA1 ILE 417 H 0.11 0.19 -0.38 -0.55 8.25 7.62 1cwsA1 ILE 417 HA 0.06 0.24 0.99 -0.75 4.18 4.72 1cwsA1 ILE 417 HB 0.14 -0.01 0.01 -0.04 1.89 1.99 1cwsA1 ILE 417 HG12 0.06 0.06 -0.08 -0.04 1.49 1.48 1cwsA1 ILE 417 HG13 0.07 -0.10 -0.37 -0.04 1.21 0.76 1cwsA1 ILE 417 HG23 0.05 -0.00 -0.11 -0.04 0.93 0.83 1cwsA1 ILE 417 HD13 0.11 -0.00 -0.05 -0.04 0.88 0.90 1cwsA1 VAL 418 H 0.13 0.81 0.16 -0.55 8.24 8.79 1cwsA1 VAL 418 HA 0.08 0.07 0.92 -0.75 4.13 4.45 1cwsA1 VAL 418 HB 0.14 0.00 0.00 -0.04 2.12 2.22 1cwsA1 VAL 418 HG13 0.19 -0.00 -0.34 -0.04 0.97 0.77 1cwsA1 VAL 418 HG23 -0.01 -0.03 -0.12 -0.04 0.95 0.75 1cwsA1 ASP 419 H 0.08 0.43 0.25 -0.55 8.40 8.61 1cwsA1 ASP 419 HA 0.07 0.12 0.52 -0.75 4.63 4.58 1cwsA1 ASP 419 HB2 0.05 -0.01 0.05 -0.04 2.71 2.76 1cwsA1 ASP 419 HB3 0.05 0.04 0.02 -0.04 2.70 2.77 1cwsA1 LYS 420 H 0.11 0.39 0.20 -0.55 8.42 8.56 1cwsA1 LYS 420 HA 0.04 0.20 0.81 -0.75 4.32 4.61 1cwsA1 LYS 420 HB2 0.06 -0.04 -0.08 -0.04 1.87 1.76 1cwsA1 LYS 420 HB3 0.00 0.01 -0.14 -0.04 1.79 1.62 1cwsA1 LYS 420 HG2 -0.01 0.06 -0.06 -0.04 1.46 1.42 1cwsA1 LYS 420 HG3 0.03 -0.10 -0.56 -0.04 1.46 0.78 1cwsA1 LYS 420 HD2 0.02 0.01 -0.26 -0.04 1.69 1.42 1cwsA1 LYS 420 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 1cwsA1 LYS 420 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1cwsA1 LYS 420 HE3 0.01 -0.11 -0.06 -0.04 2.99 2.79 1cwsA1 PHE 421 H -0.31 0.30 0.10 -0.55 8.34 7.88 1cwsA1 PHE 421 HA 0.03 0.30 0.93 -0.75 4.62 5.12 1cwsA1 PHE 421 HB2 0.01 -0.03 -0.05 -0.04 3.15 3.04 1cwsA1 PHE 421 HB3 0.03 -0.00 -0.19 -0.04 3.06 2.86 1cwsA1 PHE 421 HD2 0.02 -0.02 -0.27 -0.04 7.28 6.96 1cwsA1 PHE 421 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 1cwsA1 PHE 421 HZ 0.05 0.06 -0.16 -0.04 7.32 7.22 1cwsA1 VAL 422 H 0.05 0.55 0.34 -0.55 8.24 8.63 1cwsA1 VAL 422 HA -0.11 0.22 0.97 -0.75 4.13 4.46 1cwsA1 VAL 422 HB -0.12 -0.06 0.15 -0.04 2.12 2.05 1cwsA1 VAL 422 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.71 1cwsA1 VAL 422 HG23 -0.00 0.02 -0.10 -0.04 0.95 0.83 1cwsA1 ILE 423 H -0.06 0.29 0.10 -0.55 8.25 8.03 1cwsA1 ILE 423 HA -0.03 0.14 0.87 -0.75 4.18 4.41 1cwsA1 ILE 423 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 1cwsA1 ILE 423 HG12 0.15 -0.05 -0.15 -0.04 1.49 1.41 1cwsA1 ILE 423 HG13 0.15 0.04 -0.19 -0.04 1.21 1.17 1cwsA1 ILE 423 HG23 0.11 -0.02 -0.16 -0.04 0.93 0.81 1cwsA1 ILE 423 HD13 0.13 0.02 -0.11 -0.04 0.88 0.88 1cwsA1 VAL 424 H -0.29 0.87 0.37 -0.55 8.24 8.64 1cwsA1 VAL 424 HA -0.25 0.24 0.93 -0.75 4.13 4.29 1cwsA1 VAL 424 HB -0.76 -0.09 0.20 -0.04 2.12 1.43 1cwsA1 VAL 424 HG13 -0.11 -0.02 -0.19 -0.04 0.97 0.60 1cwsA1 VAL 424 HG23 -0.50 0.03 -0.11 -0.04 0.95 0.33 1cwsA1 ASP 425 H -0.22 0.75 0.25 -0.55 8.40 8.63 1cwsA1 ASP 425 HA -0.80 0.10 0.73 -0.75 4.63 3.91 1cwsA1 ASP 425 HB2 -0.04 0.05 0.02 -0.04 2.71 2.70 1cwsA1 ASP 425 HB3 -0.14 0.06 0.17 -0.04 2.70 2.75 1cwsA1 CYS 426 H -0.25 0.54 0.32 -0.55 8.50 8.56 1cwsA1 CYS 426 HA -0.10 0.24 0.39 -0.75 4.58 4.36 1cwsA1 CYS 426 HB2 -0.06 -0.25 -0.11 -0.04 2.97 2.52 1cwsA1 CYS 426 HB3 -0.02 0.05 0.04 -0.04 2.97 3.00 1cwsA1 ARG 427 H -0.22 0.07 -0.32 -0.55 8.46 7.43 1cwsA1 ARG 427 HA -0.38 -0.01 0.55 -0.75 4.34 3.74 1cwsA1 ARG 427 HB2 -0.20 0.12 -0.05 -0.04 1.90 1.73 1cwsA1 ARG 427 HB3 -0.33 -0.01 0.09 -0.04 1.80 1.51 1cwsA1 ARG 427 HG2 -0.20 -0.20 0.06 -0.04 1.67 1.29 1cwsA1 ARG 427 HG3 -0.16 -0.06 0.03 -0.04 1.67 1.44 1cwsA1 ARG 427 HD2 -0.14 0.07 -0.06 -0.04 3.22 3.04 1cwsA1 ARG 427 HD3 -0.02 -0.07 -0.42 -0.04 3.22 2.67 1cwsA1 TYR 428 H -0.70 0.01 0.17 -0.55 8.29 7.22 1cwsA1 TYR 428 HA -0.72 0.22 0.46 -0.75 4.56 3.77 1cwsA1 TYR 428 HB2 -0.76 -0.12 0.10 -0.04 3.06 2.24 1cwsA1 TYR 428 HB3 -0.62 0.08 0.12 -0.04 2.98 2.51 1cwsA1 TYR 428 HD2 -0.17 0.05 -0.00 -0.04 7.15 6.98 1cwsA1 TYR 428 HE2 0.14 0.06 0.04 -0.04 6.85 7.05 1cwsA1 PRO 429 HA -0.15 0.11 0.36 -0.51 4.44 4.24 1cwsA1 PRO 429 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 1cwsA1 PRO 429 HB3 -0.06 0.10 0.09 -0.04 2.02 2.10 1cwsA1 PRO 429 HG2 -0.03 0.08 0.09 -0.04 2.03 2.13 1cwsA1 PRO 429 HG3 -0.18 0.10 0.09 -0.04 2.03 2.00 1cwsA1 PRO 429 HD2 -0.78 0.09 0.19 -0.04 3.68 3.14 1cwsA1 PRO 429 HD3 -1.10 0.15 0.23 -0.04 3.65 2.88 1cwsA1 TYR 430 H -0.00 0.10 -0.23 -0.55 8.29 7.60 1cwsA1 TYR 430 HA -0.09 0.13 0.34 -0.75 4.56 4.18 1cwsA1 TYR 430 HB2 -0.39 0.05 0.02 -0.04 3.06 2.70 1cwsA1 TYR 430 HB3 0.01 0.01 0.05 -0.04 2.98 3.01 1cwsA1 TYR 430 HD2 -0.37 0.03 -0.16 -0.04 7.15 6.60 1cwsA1 TYR 430 HE2 0.03 0.08 -0.08 -0.04 6.85 6.85 1cwsA1 GLU 431 H -0.85 0.08 -0.32 -0.55 8.60 6.96 1cwsA1 GLU 431 HA -0.35 0.13 0.38 -0.75 4.29 3.70 1cwsA1 GLU 431 HB2 -0.42 0.13 0.07 -0.04 2.09 1.83 1cwsA1 GLU 431 HB3 -0.28 -0.00 -0.06 -0.04 1.99 1.61 1cwsA1 GLU 431 HG2 -0.33 0.19 -0.18 -0.04 2.34 1.98 1cwsA1 GLU 431 HG3 -1.01 -0.03 -0.02 -0.04 2.34 1.24 1cwsA1 TYR 432 H -0.14 0.34 -0.19 -0.55 8.29 7.75 1cwsA1 TYR 432 HA -0.20 0.06 0.28 -0.75 4.56 3.94 1cwsA1 TYR 432 HB2 -0.24 -0.07 -0.06 -0.04 3.06 2.65 1cwsA1 TYR 432 HB3 -0.20 0.07 0.03 -0.04 2.98 2.84 1cwsA1 TYR 432 HD2 -0.20 -0.04 -0.16 -0.04 7.15 6.71 1cwsA1 TYR 432 HE2 -0.35 0.01 -0.21 -0.04 6.85 6.26 1cwsA1 GLU 433 H 0.02 0.58 -0.21 -0.55 8.60 8.44 1cwsA1 GLU 433 HA -0.01 0.06 0.45 -0.75 4.29 4.04 1cwsA1 GLU 433 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1cwsA1 GLU 433 HB3 0.03 -0.04 0.04 -0.04 1.99 1.97 1cwsA1 GLU 433 HG2 0.11 -0.00 0.01 -0.04 2.34 2.42 1cwsA1 GLU 433 HG3 0.16 0.03 0.03 -0.04 2.34 2.52 1cwsA1 GLY 434 H -0.16 0.38 -0.39 -0.55 8.43 7.72 1cwsA1 GLY 434 HA2 -0.11 -0.01 0.36 -0.51 4.01 3.74 1cwsA1 GLY 434 HA3 -0.18 -0.10 0.25 -0.51 4.01 3.47 1cwsA1 GLY 435 H -0.21 0.38 -0.67 -0.55 8.43 7.39 1cwsA1 GLY 435 HA2 -0.25 0.08 0.09 -0.51 4.01 3.41 1cwsA1 GLY 435 HA3 -0.20 0.24 0.62 -0.51 4.01 4.16 1cwsA1 HIS 436 H -0.62 0.50 0.12 -0.55 8.41 7.86 1cwsA1 HIS 436 HA -0.52 0.03 0.70 -0.75 4.63 4.09 1cwsA1 HIS 436 HB2 -0.22 -0.15 0.12 -0.04 3.26 2.98 1cwsA1 HIS 436 HB3 -0.63 0.02 -0.06 -0.04 3.20 2.49 1cwsA1 HIS 436 HD2 -0.10 0.35 -0.25 -0.04 6.97 6.93 1cwsA1 HIS 436 HE1 -0.32 -0.08 -0.02 -0.04 7.75 7.28 1cwsA1 ILE 437 H 0.24 0.02 0.12 -0.55 8.25 8.08 1cwsA1 ILE 437 HA 0.23 0.22 0.66 -0.75 4.18 4.54 1cwsA1 ILE 437 HB 0.09 -0.09 0.07 -0.04 1.89 1.92 1cwsA1 ILE 437 HG12 -0.27 0.08 -0.09 -0.04 1.49 1.18 1cwsA1 ILE 437 HG13 0.16 -0.11 -0.00 -0.04 1.21 1.23 1cwsA1 ILE 437 HG23 -0.03 0.07 -0.03 -0.04 0.93 0.89 1cwsA1 ILE 437 HD13 -0.65 -0.02 -0.10 -0.04 0.88 0.07 1cwsA1 LYS 438 H 0.19 0.73 0.36 -0.55 8.42 9.14 1cwsA1 LYS 438 HA 0.12 -0.01 0.43 -0.75 4.32 4.11 1cwsA1 LYS 438 HB2 0.18 0.04 0.15 -0.04 1.87 2.20 1cwsA1 LYS 438 HB3 0.10 -0.01 -0.04 -0.04 1.79 1.81 1cwsA1 LYS 438 HG2 0.03 -0.05 -0.07 -0.04 1.46 1.33 1cwsA1 LYS 438 HG3 0.06 0.02 -0.33 -0.04 1.46 1.18 1cwsA1 LYS 438 HD2 0.01 0.01 -0.03 -0.04 1.69 1.65 1cwsA1 LYS 438 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1cwsA1 LYS 438 HE2 -0.02 -0.08 -0.06 -0.04 2.99 2.79 1cwsA1 LYS 438 HE3 -0.02 0.07 -0.21 -0.04 2.99 2.80 1cwsA1 THR 439 H 0.12 0.13 0.19 -0.55 8.28 8.17 1cwsA1 THR 439 HA 0.05 0.00 0.36 -0.75 4.39 4.05 1cwsA1 THR 439 HB -0.04 -0.03 0.19 -0.04 4.32 4.40 1cwsA1 THR 439 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 1cwsA1 ALA 440 H 0.15 0.45 -0.33 -0.55 8.40 8.13 1cwsA1 ALA 440 HA 0.01 0.04 0.54 -0.75 4.34 4.18 1cwsA1 ALA 440 HB3 0.13 -0.03 0.02 -0.04 1.41 1.49 1cwsA1 VAL 441 H -0.12 0.55 0.40 -0.55 8.24 8.52 1cwsA1 VAL 441 HA -0.22 0.15 0.85 -0.75 4.13 4.15 1cwsA1 VAL 441 HB -0.25 0.08 0.07 -0.04 2.12 1.98 1cwsA1 VAL 441 HG13 -0.39 0.02 -0.00 -0.04 0.97 0.56 1cwsA1 VAL 441 HG23 -0.78 0.01 -0.05 -0.04 0.95 0.09 1cwsA1 ASN 442 H -0.59 0.19 0.12 -0.55 8.53 7.70 1cwsA1 ASN 442 HA -0.48 0.25 0.94 -0.75 4.76 4.72 1cwsA1 ASN 442 HB2 -2.38 0.01 0.02 -0.04 2.88 0.49 1cwsA1 ASN 442 HB3 -0.83 -0.02 0.19 -0.04 2.79 2.09 1cwsA1 ASN 442 HD21 -0.28 0.37 -0.17 -0.04 7.03 6.91 1cwsA1 ASN 442 HD22 -0.36 0.23 0.05 -0.04 7.74 7.63 1cwsA1 LEU 443 H -0.25 0.45 0.03 -0.55 8.37 8.06 1cwsA1 LEU 443 HA -0.15 0.14 0.75 -0.75 4.35 4.33 1cwsA1 LEU 443 HB2 -0.12 -0.02 0.04 -0.04 1.64 1.49 1cwsA1 LEU 443 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.43 1cwsA1 LEU 443 HG -0.41 -0.07 -0.61 -0.04 1.64 0.51 1cwsA1 LEU 443 HD13 -0.30 0.00 -0.10 -0.04 0.93 0.49 1cwsA1 LEU 443 HD23 -0.35 0.06 -0.17 -0.04 0.89 0.39 1cwsA1 PRO 444 HA 0.01 0.14 0.51 -0.51 4.44 4.59 1cwsA1 PRO 444 HB2 0.26 -0.04 -0.09 -0.04 2.28 2.36 1cwsA1 PRO 444 HB3 -0.06 0.26 -0.22 -0.04 2.02 1.95 1cwsA1 PRO 444 HG2 0.24 -0.01 0.03 -0.04 2.03 2.25 1cwsA1 PRO 444 HG3 -0.16 0.00 0.01 -0.04 2.03 1.85 1cwsA1 PRO 444 HD2 -0.06 0.13 0.07 -0.04 3.68 3.77 1cwsA1 PRO 444 HD3 -0.19 0.13 -0.32 -0.04 3.65 3.23 1cwsA1 LEU 445 H 0.07 0.12 -0.11 -0.55 8.37 7.90 1cwsA1 LEU 445 HA 0.06 0.22 0.91 -0.75 4.35 4.78 1cwsA1 LEU 445 HB2 0.04 -0.09 0.11 -0.04 1.64 1.66 1cwsA1 LEU 445 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 1cwsA1 LEU 445 HG 0.32 -0.08 -0.16 -0.04 1.64 1.68 1cwsA1 LEU 445 HD13 -0.06 0.04 -0.01 -0.04 0.93 0.86 1cwsA1 LEU 445 HD23 -0.10 0.06 -0.12 -0.04 0.89 0.69 1cwsA1 GLU 446 H -0.11 0.22 0.18 -0.55 8.60 8.34 1cwsA1 GLU 446 HA -0.18 0.11 0.32 -0.75 4.29 3.79 1cwsA1 GLU 446 HB2 -0.31 -0.05 0.14 -0.04 2.09 1.82 1cwsA1 GLU 446 HB3 -1.06 0.08 0.01 -0.04 1.99 0.97 1cwsA1 GLU 446 HG2 -0.67 0.03 0.06 -0.04 2.34 1.72 1cwsA1 GLU 446 HG3 -0.29 -0.03 0.15 -0.04 2.34 2.12 1cwsA1 ARG 447 H -0.05 0.07 -0.22 -0.55 8.46 7.71 1cwsA1 ARG 447 HA 0.07 0.11 0.43 -0.75 4.34 4.20 1cwsA1 ARG 447 HB2 0.03 0.07 0.08 -0.04 1.90 2.04 1cwsA1 ARG 447 HB3 -0.01 0.01 0.08 -0.04 1.80 1.85 1cwsA1 ARG 447 HG2 -0.01 -0.12 0.02 -0.04 1.67 1.52 1cwsA1 ARG 447 HG3 0.01 0.05 -0.08 -0.04 1.67 1.61 1cwsA1 ARG 447 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1cwsA1 ARG 447 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 1cwsA1 ASP 448 H 0.03 0.14 -0.23 -0.55 8.40 7.78 1cwsA1 ASP 448 HA 0.05 0.09 0.39 -0.75 4.63 4.40 1cwsA1 ASP 448 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 1cwsA1 ASP 448 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.70 1cwsA1 ALA 449 H 0.08 0.46 -0.16 -0.55 8.40 8.23 1cwsA1 ALA 449 HA 0.10 0.03 0.45 -0.75 4.34 4.17 1cwsA1 ALA 449 HB3 0.19 0.03 0.02 -0.04 1.41 1.61 1cwsA1 GLU 450 H 0.22 0.70 -0.09 -0.55 8.60 8.87 1cwsA1 GLU 450 HA 0.14 0.02 0.37 -0.75 4.29 4.07 1cwsA1 GLU 450 HB2 0.29 -0.02 0.05 -0.04 2.09 2.36 1cwsA1 GLU 450 HB3 0.18 0.05 0.11 -0.04 1.99 2.30 1cwsA1 GLU 450 HG2 0.08 0.02 -0.25 -0.04 2.34 2.15 1cwsA1 GLU 450 HG3 0.07 -0.03 -0.05 -0.04 2.34 2.29 1cwsA1 SER 451 H 0.11 0.41 -0.25 -0.55 8.46 8.19 1cwsA1 SER 451 HA 0.05 0.02 0.40 -0.75 4.49 4.21 1cwsA1 SER 451 HB2 0.05 -0.04 0.08 -0.04 3.95 4.01 1cwsA1 SER 451 HB3 0.08 0.11 0.20 -0.04 3.93 4.28 1cwsA1 PHE 452 H 0.21 0.54 -0.08 -0.55 8.34 8.46 1cwsA1 PHE 452 HA -0.01 0.05 0.49 -0.75 4.62 4.40 1cwsA1 PHE 452 HB2 -0.02 -0.01 0.10 -0.04 3.15 3.18 1cwsA1 PHE 452 HB3 -0.02 0.01 0.09 -0.04 3.06 3.09 1cwsA1 PHE 452 HD2 -0.05 -0.01 -0.13 -0.04 7.28 7.05 1cwsA1 PHE 452 HE2 -0.07 -0.02 -0.03 -0.04 7.38 7.22 1cwsA1 PHE 452 HZ -0.06 0.01 -0.01 -0.04 7.32 7.21 1cwsA1 LEU 453 H 0.16 0.47 -0.17 -0.55 8.37 8.29 1cwsA1 LEU 453 HA 0.01 0.17 0.74 -0.75 4.35 4.52 1cwsA1 LEU 453 HB2 0.12 0.11 0.02 -0.04 1.64 1.85 1cwsA1 LEU 453 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.48 1cwsA1 LEU 453 HG 0.28 -0.05 -0.11 -0.04 1.64 1.72 1cwsA1 LEU 453 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.81 1cwsA1 LEU 453 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.66 1cwsA1 LEU 454 H 0.07 0.53 0.02 -0.55 8.37 8.43 1cwsA1 LEU 454 HA -0.06 0.19 0.91 -0.75 4.35 4.63 1cwsA1 LEU 454 HB2 0.05 0.08 0.09 -0.04 1.64 1.82 1cwsA1 LEU 454 HB3 0.04 0.00 0.01 -0.04 1.64 1.65 1cwsA1 LEU 454 HG 0.16 -0.08 -0.22 -0.04 1.64 1.46 1cwsA1 LEU 454 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 1cwsA1 LEU 454 HD23 0.21 0.03 -0.05 -0.04 0.89 1.03 1cwsA1 LYS 455 H -0.02 0.25 -0.11 -0.55 8.42 7.99 1cwsA1 LYS 455 HA -0.03 0.02 0.44 -0.75 4.32 3.99 1cwsA1 LYS 455 HB2 -0.00 -0.07 0.18 -0.04 1.87 1.94 1cwsA1 LYS 455 HB3 -0.04 0.09 0.16 -0.04 1.79 1.95 1cwsA1 LYS 455 HG2 -0.03 0.01 0.00 -0.04 1.46 1.40 1cwsA1 LYS 455 HG3 -0.01 -0.08 0.02 -0.04 1.46 1.35 1cwsA1 LYS 455 HD2 -0.04 0.06 -0.09 -0.04 1.69 1.57 1cwsA1 LYS 455 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 1cwsA1 LYS 455 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.86 1cwsA1 LYS 455 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1cwsA1 SER 456 H -0.11 0.19 -0.29 -0.55 8.46 7.70 1cwsA1 SER 456 HA -0.14 0.18 0.71 -0.75 4.49 4.49 1cwsA1 SER 456 HB2 -0.12 -0.00 0.11 -0.04 3.95 3.90 1cwsA1 SER 456 HB3 -0.09 -0.00 0.04 -0.04 3.93 3.83 1cwsA1 PRO 457 HA -0.15 0.29 0.32 -0.51 4.44 4.39 1cwsA1 PRO 457 HB2 -0.41 -0.04 -0.11 -0.04 2.28 1.68 1cwsA1 PRO 457 HB3 -0.80 -0.00 0.03 -0.04 2.02 1.21 1cwsA1 PRO 457 HG2 -1.35 -0.02 -0.00 -0.04 2.03 0.62 1cwsA1 PRO 457 HG3 -1.12 0.10 -0.02 -0.04 2.03 0.95 1cwsA1 PRO 457 HD2 -0.26 0.02 0.06 -0.04 3.68 3.46 1cwsA1 PRO 457 HD3 -0.29 0.35 -0.27 -0.04 3.65 3.41 1cwsA1 ILE 458 H 0.16 0.13 0.15 -0.55 8.25 8.14 1cwsA1 ILE 458 HA -0.04 0.10 0.74 -0.75 4.18 4.22 1cwsA1 ILE 458 HB 0.18 -0.06 0.17 -0.04 1.89 2.15 1cwsA1 ILE 458 HG12 -0.11 -0.03 0.03 -0.04 1.49 1.34 1cwsA1 ILE 458 HG13 -0.13 0.16 -0.00 -0.04 1.21 1.20 1cwsA1 ILE 458 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 1cwsA1 ILE 458 HD13 -0.12 -0.02 0.00 -0.04 0.88 0.69 1cwsA1 ALA 459 H -0.03 0.19 0.11 -0.55 8.40 8.12 1cwsA1 ALA 459 HA -0.01 0.22 0.87 -0.75 4.34 4.66 1cwsA1 ALA 459 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 1cwsA1 PRO 460 HA 0.02 0.01 0.37 -0.51 4.44 4.33 1cwsA1 PRO 460 HB2 0.01 0.14 -0.12 -0.04 2.28 2.28 1cwsA1 PRO 460 HB3 0.03 -0.05 -0.19 -0.04 2.02 1.76 1cwsA1 PRO 460 HG2 0.00 0.08 0.02 -0.04 2.03 2.10 1cwsA1 PRO 460 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 1cwsA1 PRO 460 HD2 -0.00 0.09 0.14 -0.04 3.68 3.86 1cwsA1 PRO 460 HD3 0.01 0.19 0.22 -0.04 3.65 4.02 1cwsA1 CYS 461 H 0.02 0.12 0.13 -0.55 8.50 8.22 1cwsA1 CYS 461 HA 0.00 0.13 0.46 -0.75 4.58 4.42 1cwsA1 CYS 461 HB2 0.01 -0.01 0.13 -0.04 2.97 3.06 1cwsA1 CYS 461 HB3 0.01 -0.02 0.07 -0.04 2.97 2.98 1cwsA1 SER 462 H 0.01 0.12 -0.25 -0.55 8.46 7.79 1cwsA1 SER 462 HA 0.01 0.20 0.84 -0.75 4.49 4.78 1cwsA1 SER 462 HB2 0.01 0.11 -0.03 -0.04 3.95 4.00 1cwsA1 SER 462 HB3 0.02 0.01 0.01 -0.04 3.93 3.92 1cwsA1 LEU 463 H 0.00 0.17 0.11 -0.55 8.37 8.11 1cwsA1 LEU 463 HA -0.00 0.15 0.38 -0.75 4.35 4.13 1cwsA1 LEU 463 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.72 1cwsA1 LEU 463 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1cwsA1 LEU 463 HG -0.01 0.03 0.06 -0.04 1.64 1.68 1cwsA1 LEU 463 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1cwsA1 LEU 463 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1cwsA1 ASP 464 H 0.01 -0.06 -0.34 -0.55 8.40 7.46 1cwsA1 ASP 464 HA 0.00 0.08 0.47 -0.75 4.63 4.43 1cwsA1 ASP 464 HB2 0.01 -0.05 0.01 -0.04 2.71 2.64 1cwsA1 ASP 464 HB3 0.01 0.05 -0.01 -0.04 2.70 2.72 1cwsA1 LYS 465 H 0.02 0.14 -0.32 -0.55 8.42 7.70 1cwsA1 LYS 465 HA 0.03 0.28 0.86 -0.75 4.32 4.73 1cwsA1 LYS 465 HB2 0.03 -0.11 0.08 -0.04 1.87 1.82 1cwsA1 LYS 465 HB3 0.05 -0.09 0.02 -0.04 1.79 1.73 1cwsA1 LYS 465 HG2 0.04 0.16 -0.18 -0.04 1.46 1.45 1cwsA1 LYS 465 HG3 0.03 -0.15 -0.16 -0.04 1.46 1.13 1cwsA1 LYS 465 HD2 0.03 -0.10 -0.07 -0.04 1.69 1.50 1cwsA1 LYS 465 HD3 0.04 -0.10 -0.10 -0.04 1.68 1.48 1cwsA1 LYS 465 HE2 0.05 0.07 -0.46 -0.04 2.99 2.61 1cwsA1 LYS 465 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.90 1cwsA1 ARG 466 H 0.04 0.55 0.43 -0.55 8.46 8.93 1cwsA1 ARG 466 HA 0.02 0.24 0.98 -0.75 4.34 4.83 1cwsA1 ARG 466 HB2 0.04 -0.06 0.04 -0.04 1.90 1.88 1cwsA1 ARG 466 HB3 0.03 0.04 -0.07 -0.04 1.80 1.76 1cwsA1 ARG 466 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.60 1cwsA1 ARG 466 HG3 0.01 0.10 -0.06 -0.04 1.67 1.68 1cwsA1 ARG 466 HD2 0.01 -0.07 -0.08 -0.04 3.22 3.04 1cwsA1 ARG 466 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.07 1cwsA1 VAL 467 H 0.05 0.25 0.27 -0.55 8.24 8.26 1cwsA1 VAL 467 HA 0.11 0.26 0.98 -0.75 4.13 4.72 1cwsA1 VAL 467 HB 0.12 0.03 0.18 -0.04 2.12 2.41 1cwsA1 VAL 467 HG13 0.19 0.03 -0.11 -0.04 0.97 1.04 1cwsA1 VAL 467 HG23 0.06 0.01 -0.17 -0.04 0.95 0.80 1cwsA1 ILE 468 H 0.16 0.56 0.40 -0.55 8.25 8.81 1cwsA1 ILE 468 HA 0.13 0.27 0.86 -0.75 4.18 4.69 1cwsA1 ILE 468 HB 0.16 -0.01 0.05 -0.04 1.89 2.05 1cwsA1 ILE 468 HG12 0.14 0.03 -0.03 -0.04 1.49 1.60 1cwsA1 ILE 468 HG13 0.09 -0.01 -0.50 -0.04 1.21 0.75 1cwsA1 ILE 468 HG23 0.25 -0.03 -0.21 -0.04 0.93 0.90 1cwsA1 ILE 468 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 1cwsA1 LEU 469 H 0.11 0.47 0.37 -0.55 8.37 8.77 1cwsA1 LEU 469 HA -0.04 0.19 1.08 -0.75 4.35 4.83 1cwsA1 LEU 469 HB2 0.08 -0.05 0.14 -0.04 1.64 1.77 1cwsA1 LEU 469 HB3 -0.31 -0.01 -0.03 -0.04 1.64 1.25 1cwsA1 LEU 469 HG -0.15 0.02 -0.11 -0.04 1.64 1.37 1cwsA1 LEU 469 HD13 -0.46 0.00 -0.07 -0.04 0.93 0.36 1cwsA1 LEU 469 HD23 -0.27 0.04 -0.09 -0.04 0.89 0.53 1cwsA1 ILE 470 H -0.09 0.72 0.32 -0.55 8.25 8.64 1cwsA1 ILE 470 HA 0.16 0.27 0.94 -0.75 4.18 4.80 1cwsA1 ILE 470 HB 0.05 -0.01 0.08 -0.04 1.89 1.97 1cwsA1 ILE 470 HG12 0.01 -0.03 -0.19 -0.04 1.49 1.24 1cwsA1 ILE 470 HG13 0.17 0.05 -0.25 -0.04 1.21 1.13 1cwsA1 ILE 470 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.73 1cwsA1 ILE 470 HD13 0.13 -0.01 -0.35 -0.04 0.88 0.61 1cwsA1 PHE 471 H 0.32 0.58 0.40 -0.55 8.34 9.08 1cwsA1 PHE 471 HA -0.02 0.34 1.17 -0.75 4.62 5.35 1cwsA1 PHE 471 HB2 -0.02 -0.03 0.03 -0.04 3.15 3.09 1cwsA1 PHE 471 HB3 -0.03 -0.09 -0.04 -0.04 3.06 2.86 1cwsA1 PHE 471 HD2 -0.03 0.04 -0.07 -0.04 7.28 7.18 1cwsA1 PHE 471 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.21 1cwsA1 PHE 471 HZ -0.06 0.05 -0.09 -0.04 7.32 7.18 1cwsA1 HIS 472 H -0.05 0.64 0.44 -0.55 8.41 8.89 1cwsA1 HIS 472 HA 0.09 -0.01 0.62 -0.75 4.63 4.57 1cwsA1 HIS 472 HB2 0.06 -0.05 0.14 -0.04 3.26 3.37 1cwsA1 HIS 472 HB3 0.04 0.09 -0.30 -0.04 3.20 2.99 1cwsA1 HIS 472 HD2 -0.03 0.06 -0.25 -0.04 6.97 6.70 1cwsA1 HIS 472 HE1 0.02 0.04 -0.04 -0.04 7.75 7.72 1cwsA1 CYS 473 H 0.18 0.02 0.15 -0.55 8.50 8.30 1cwsA1 CYS 473 HA -0.08 0.27 0.77 -0.75 4.58 4.79 1cwsA1 CYS 473 HB2 -0.06 -0.03 0.28 -0.04 2.97 3.12 1cwsA1 CYS 473 HB3 -0.04 0.22 0.02 -0.04 2.97 3.13 1cwsA1 GLU 474 H -0.09 0.13 0.24 -0.55 8.60 8.34 1cwsA1 GLU 474 HA -0.07 0.19 0.65 -0.75 4.29 4.31 1cwsA1 GLU 474 HB2 -0.20 0.04 0.20 -0.04 2.09 2.10 1cwsA1 GLU 474 HB3 -0.47 -0.07 0.22 -0.04 1.99 1.63 1cwsA1 GLU 474 HG2 -1.22 0.07 -0.08 -0.04 2.34 1.07 1cwsA1 GLU 474 HG3 -0.06 0.10 0.10 -0.04 2.34 2.44 1cwsA1 PHE 475 H -0.01 -0.13 0.11 -0.55 8.34 7.76 1cwsA1 PHE 475 HA 0.09 0.53 0.84 -0.75 4.62 5.33 1cwsA1 PHE 475 HB2 0.08 -0.19 -0.04 -0.04 3.15 2.97 1cwsA1 PHE 475 HB3 0.08 0.14 0.06 -0.04 3.06 3.30 1cwsA1 PHE 475 HD2 0.07 0.01 0.02 -0.04 7.28 7.34 1cwsA1 PHE 475 HE2 0.10 0.05 -0.00 -0.04 7.38 7.48 1cwsA1 PHE 475 HZ 0.12 0.03 -0.00 -0.04 7.32 7.43 1cwsA1 SER 476 H 0.15 -0.19 -0.12 -0.55 8.46 7.75 1cwsA1 SER 476 HA 0.16 -0.17 0.30 -0.75 4.49 4.03 1cwsA1 SER 476 HB2 0.22 0.14 -0.27 -0.04 3.95 4.00 1cwsA1 SER 476 HB3 0.24 0.09 0.18 -0.04 3.93 4.39 1cwsA1 SER 477 H 0.24 -0.22 -0.20 -0.55 8.46 7.73 1cwsA1 SER 477 HA 0.24 0.31 0.96 -0.75 4.49 5.25 1cwsA1 SER 477 HB2 0.14 0.13 0.01 -0.04 3.95 4.18 1cwsA1 SER 477 HB3 0.24 -0.14 -0.03 -0.04 3.93 3.95 1cwsA1 GLU 478 H 0.16 -0.22 0.09 -0.55 8.60 8.08 1cwsA1 GLU 478 HA 0.14 0.38 1.02 -0.75 4.29 5.07 1cwsA1 GLU 478 HB2 0.12 -0.11 0.10 -0.04 2.09 2.16 1cwsA1 GLU 478 HB3 0.09 0.07 0.02 -0.04 1.99 2.13 1cwsA1 GLU 478 HG2 0.10 0.02 -0.05 -0.04 2.34 2.36 1cwsA1 GLU 478 HG3 0.09 0.09 -0.02 -0.04 2.34 2.46 1cwsA1 ARG 479 H 0.07 0.01 0.16 -0.55 8.46 8.14 1cwsA1 ARG 479 HA 0.03 0.20 0.40 -0.75 4.34 4.22 1cwsA1 ARG 479 HB2 -0.02 -0.29 0.18 -0.04 1.90 1.73 1cwsA1 ARG 479 HB3 -0.03 0.22 0.02 -0.04 1.80 1.97 1cwsA1 ARG 479 HG2 0.04 0.16 0.11 -0.04 1.67 1.94 1cwsA1 ARG 479 HG3 0.02 -0.06 0.13 -0.04 1.67 1.72 1cwsA1 ARG 479 HD2 -0.25 0.26 0.10 -0.04 3.22 3.29 1cwsA1 ARG 479 HD3 -0.20 0.08 0.09 -0.04 3.22 3.15 1cwsA1 GLY 480 H 0.05 -0.19 -0.22 -0.55 8.43 7.53 1cwsA1 GLY 480 HA2 0.06 0.12 0.17 -0.51 4.01 3.85 1cwsA1 GLY 480 HA3 0.07 -0.06 0.09 -0.51 4.01 3.60 1cwsA1 PRO 481 HA -0.21 0.06 0.35 -0.51 4.44 4.13 1cwsA1 PRO 481 HB2 -0.19 0.14 -0.05 -0.04 2.28 2.14 1cwsA1 PRO 481 HB3 -0.57 0.03 -0.01 -0.04 2.02 1.44 1cwsA1 PRO 481 HG2 0.19 0.25 -0.33 -0.04 2.03 2.10 1cwsA1 PRO 481 HG3 0.03 0.06 -0.09 -0.04 2.03 1.99 1cwsA1 PRO 481 HD2 0.07 -0.15 -0.70 -0.04 3.68 2.86 1cwsA1 PRO 481 HD3 0.08 -0.03 -0.20 -0.04 3.65 3.46 1cwsA1 ARG 482 H -0.06 0.52 -0.32 -0.55 8.46 8.05 1cwsA1 ARG 482 HA -0.06 0.04 0.39 -0.75 4.34 3.95 1cwsA1 ARG 482 HB2 -0.00 0.11 0.08 -0.04 1.90 2.05 1cwsA1 ARG 482 HB3 -0.01 0.04 0.07 -0.04 1.80 1.86 1cwsA1 ARG 482 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 1cwsA1 ARG 482 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 1cwsA1 ARG 482 HD2 0.01 0.04 -0.02 -0.04 3.22 3.20 1cwsA1 ARG 482 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.14 1cwsA1 MET 483 H -0.06 0.54 0.01 -0.55 8.47 8.41 1cwsA1 MET 483 HA 0.04 0.00 0.40 -0.75 4.52 4.20 1cwsA1 MET 483 HB2 0.02 0.03 0.11 -0.04 2.15 2.28 1cwsA1 MET 483 HB3 0.00 0.05 0.09 -0.04 2.03 2.13 1cwsA1 MET 483 HG2 0.21 0.06 -0.05 -0.04 2.63 2.80 1cwsA1 MET 483 HG3 0.24 -0.02 -0.11 -0.04 2.56 2.63 1cwsA1 MET 483 HE3 0.01 -0.02 -0.21 -0.04 2.10 1.84 1cwsA1 CYS 484 H -0.40 0.44 -0.30 -0.55 8.50 7.69 1cwsA1 CYS 484 HA -1.34 0.03 0.36 -0.75 4.58 2.87 1cwsA1 CYS 484 HB2 -0.69 -0.02 -0.01 -0.04 2.97 2.22 1cwsA1 CYS 484 HB3 -0.36 0.11 0.09 -0.04 2.97 2.78 1cwsA1 ARG 485 H -0.18 0.63 -0.02 -0.55 8.46 8.34 1cwsA1 ARG 485 HA -0.09 0.02 0.38 -0.75 4.34 3.90 1cwsA1 ARG 485 HB2 -0.05 0.08 0.16 -0.04 1.90 2.06 1cwsA1 ARG 485 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.73 1cwsA1 ARG 485 HG2 -0.09 -0.03 0.01 -0.04 1.67 1.53 1cwsA1 ARG 485 HG3 -0.15 0.19 0.08 -0.04 1.67 1.74 1cwsA1 ARG 485 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.09 1cwsA1 ARG 485 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 1cwsA1 PHE 486 H 0.07 0.56 -0.26 -0.55 8.34 8.15 1cwsA1 PHE 486 HA -0.03 0.01 0.43 -0.75 4.62 4.27 1cwsA1 PHE 486 HB2 -0.03 -0.02 0.08 -0.04 3.15 3.14 1cwsA1 PHE 486 HB3 -0.06 0.09 0.18 -0.04 3.06 3.24 1cwsA1 PHE 486 HD2 0.00 0.05 -0.02 -0.04 7.28 7.27 1cwsA1 PHE 486 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 1cwsA1 PHE 486 HZ 0.02 0.01 -0.09 -0.04 7.32 7.23 1cwsA1 ILE 487 H -0.03 0.58 -0.10 -0.55 8.25 8.15 1cwsA1 ILE 487 HA -0.29 -0.00 0.44 -0.75 4.18 3.57 1cwsA1 ILE 487 HB -0.02 0.11 0.13 -0.04 1.89 2.08 1cwsA1 ILE 487 HG12 0.22 0.15 0.04 -0.04 1.49 1.86 1cwsA1 ILE 487 HG13 0.33 -0.04 -0.06 -0.04 1.21 1.41 1cwsA1 ILE 487 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.87 1cwsA1 ILE 487 HD13 0.11 -0.03 -0.15 -0.04 0.88 0.77 1cwsA1 ARG 488 H -0.09 0.44 -0.23 -0.55 8.46 8.03 1cwsA1 ARG 488 HA -0.00 0.03 0.41 -0.75 4.34 4.02 1cwsA1 ARG 488 HB2 -0.03 -0.00 0.08 -0.04 1.90 1.91 1cwsA1 ARG 488 HB3 -0.05 0.08 0.14 -0.04 1.80 1.93 1cwsA1 ARG 488 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1cwsA1 ARG 488 HG3 -0.01 0.00 -0.24 -0.04 1.67 1.38 1cwsA1 ARG 488 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 1cwsA1 ARG 488 HD3 -0.01 -0.06 0.08 -0.04 3.22 3.18 1cwsA1 GLU 489 H -0.11 0.45 -0.22 -0.55 8.60 8.18 1cwsA1 GLU 489 HA -0.04 0.03 0.48 -0.75 4.29 4.00 1cwsA1 GLU 489 HB2 -0.04 0.09 0.16 -0.04 2.09 2.26 1cwsA1 GLU 489 HB3 -0.14 0.11 0.21 -0.04 1.99 2.14 1cwsA1 GLU 489 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.23 1cwsA1 GLU 489 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 1cwsA1 ARG 490 H -0.30 0.50 -0.07 -0.55 8.46 8.04 1cwsA1 ARG 490 HA -0.10 0.02 0.42 -0.75 4.34 3.92 1cwsA1 ARG 490 HB2 -0.26 0.09 0.08 -0.04 1.90 1.77 1cwsA1 ARG 490 HB3 -0.13 -0.02 -0.03 -0.04 1.80 1.59 1cwsA1 ARG 490 HG2 -0.87 0.19 0.09 -0.04 1.67 1.04 1cwsA1 ARG 490 HG3 -0.73 -0.07 -0.02 -0.04 1.67 0.81 1cwsA1 ARG 490 HD2 -0.12 -0.01 -0.07 -0.04 3.22 2.98 1cwsA1 ARG 490 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.05 1cwsA1 ASP 491 H -0.05 0.55 -0.19 -0.55 8.40 8.16 1cwsA1 ASP 491 HA 0.07 0.03 0.47 -0.75 4.63 4.44 1cwsA1 ASP 491 HB2 0.10 0.17 0.13 -0.04 2.71 3.07 1cwsA1 ASP 491 HB3 0.01 0.09 0.11 -0.04 2.70 2.88 1cwsA1 ARG 492 H -0.03 0.53 -0.21 -0.55 8.46 8.20 1cwsA1 ARG 492 HA -0.02 0.07 0.36 -0.75 4.34 4.00 1cwsA1 ARG 492 HB2 -0.01 0.12 0.21 -0.04 1.90 2.18 1cwsA1 ARG 492 HB3 0.02 -0.07 -0.00 -0.04 1.80 1.71 1cwsA1 ARG 492 HG2 -0.00 0.06 0.07 -0.04 1.67 1.75 1cwsA1 ARG 492 HG3 0.02 -0.10 0.01 -0.04 1.67 1.56 1cwsA1 ARG 492 HD2 0.15 -0.05 0.01 -0.04 3.22 3.28 1cwsA1 ARG 492 HD3 0.04 0.07 -0.04 -0.04 3.22 3.25 1cwsA1 ALA 493 H -0.03 0.40 -0.16 -0.55 8.40 8.07 1cwsA1 ALA 493 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1cwsA1 ALA 493 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 1cwsA1 VAL 494 H -0.01 0.40 -0.24 -0.55 8.24 7.84 1cwsA1 VAL 494 HA 0.00 0.10 0.72 -0.75 4.13 4.21 1cwsA1 VAL 494 HB 0.06 -0.06 0.15 -0.04 2.12 2.23 1cwsA1 VAL 494 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1cwsA1 VAL 494 HG23 0.11 0.05 -0.03 -0.04 0.95 1.03 1cwsA1 ASN 495 H -0.05 0.42 -0.40 -0.55 8.53 7.95 1cwsA1 ASN 495 HA -0.12 0.12 0.96 -0.75 4.76 4.97 1cwsA1 ASN 495 HB2 -0.15 0.20 -0.02 -0.04 2.88 2.87 1cwsA1 ASN 495 HB3 -0.18 0.05 -0.21 -0.04 2.79 2.41 1cwsA1 ASN 495 HD21 -1.16 -0.14 -0.10 -0.04 7.03 5.59 1cwsA1 ASN 495 HD22 -0.27 0.42 0.00 -0.04 7.74 7.85 1cwsA1 ASP 496 H -0.09 0.07 0.09 -0.55 8.40 7.93 1cwsA1 ASP 496 HA 0.01 0.10 0.68 -0.75 4.63 4.66 1cwsA1 ASP 496 HB2 -0.04 -0.05 0.16 -0.04 2.71 2.73 1cwsA1 ASP 496 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 1cwsA1 TYR 497 H 0.13 0.10 0.19 -0.55 8.29 8.16 1cwsA1 TYR 497 HA -0.05 0.09 0.45 -0.75 4.56 4.30 1cwsA1 TYR 497 HB2 -0.02 0.06 0.16 -0.04 3.06 3.23 1cwsA1 TYR 497 HB3 -0.01 -0.06 0.16 -0.04 2.98 3.03 1cwsA1 TYR 497 HD2 0.01 0.00 -0.07 -0.04 7.15 7.05 1cwsA1 TYR 497 HE2 0.09 -0.02 -0.01 -0.04 6.85 6.86 1cwsA1 PRO 498 HA -0.61 0.04 0.38 -0.51 4.44 3.73 1cwsA1 PRO 498 HB2 -0.67 0.08 0.22 -0.04 2.28 1.86 1cwsA1 PRO 498 HB3 -1.30 -0.04 0.09 -0.04 2.02 0.73 1cwsA1 PRO 498 HG2 -0.23 0.10 -0.09 -0.04 2.03 1.77 1cwsA1 PRO 498 HG3 -0.14 -0.01 -0.01 -0.04 2.03 1.83 1cwsA1 PRO 498 HD2 -0.15 0.06 0.17 -0.04 3.68 3.71 1cwsA1 PRO 498 HD3 -0.13 0.07 0.22 -0.04 3.65 3.77 1cwsA1 SER 499 H -0.17 0.56 0.12 -0.55 8.46 8.42 1cwsA1 SER 499 HA -0.21 0.01 0.48 -0.75 4.49 4.01 1cwsA1 SER 499 HB2 -0.17 0.01 0.06 -0.04 3.95 3.81 1cwsA1 SER 499 HB3 -0.20 -0.02 0.05 -0.04 3.93 3.72 1cwsA1 LEU 500 H -0.22 0.24 0.17 -0.55 8.37 8.01 1cwsA1 LEU 500 HA -0.27 0.23 0.52 -0.75 4.35 4.08 1cwsA1 LEU 500 HB2 -0.17 -0.08 -0.23 -0.04 1.64 1.12 1cwsA1 LEU 500 HB3 -0.10 -0.17 -0.33 -0.04 1.64 1.00 1cwsA1 LEU 500 HG -0.21 0.20 -0.61 -0.04 1.64 0.98 1cwsA1 LEU 500 HD13 -0.13 -0.03 -0.18 -0.04 0.93 0.55 1cwsA1 LEU 500 HD23 -0.09 0.04 -0.16 -0.04 0.89 0.64 1cwsA1 TYR 501 H -0.22 0.16 0.06 -0.55 8.29 7.74 1cwsA1 TYR 501 HA -0.30 0.14 0.57 -0.75 4.56 4.21 1cwsA1 TYR 501 HB2 -0.49 -0.06 0.08 -0.04 3.06 2.55 1cwsA1 TYR 501 HB3 -1.00 0.05 0.00 -0.04 2.98 2.00 1cwsA1 TYR 501 HD2 -0.16 -0.02 0.00 -0.04 7.15 6.93 1cwsA1 TYR 501 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.71 1cwsA1 TYR 502 H 0.00 0.04 -0.21 -0.55 8.29 7.58 1cwsA1 TYR 502 HA 0.02 0.28 0.84 -0.75 4.56 4.95 1cwsA1 TYR 502 HB2 0.06 -0.04 0.07 -0.04 3.06 3.12 1cwsA1 TYR 502 HB3 0.06 -0.02 -0.02 -0.04 2.98 2.97 1cwsA1 TYR 502 HD2 0.07 -0.01 -0.09 -0.04 7.15 7.08 1cwsA1 TYR 502 HE2 0.01 0.10 -0.07 -0.04 6.85 6.85 1cwsA1 PRO 503 HA -0.09 0.14 0.49 -0.51 4.44 4.47 1cwsA1 PRO 503 HB2 -0.19 -0.15 -0.03 -0.04 2.28 1.87 1cwsA1 PRO 503 HB3 -0.18 0.06 0.01 -0.04 2.02 1.87 1cwsA1 PRO 503 HG2 -0.09 0.05 0.03 -0.04 2.03 1.97 1cwsA1 PRO 503 HG3 -0.11 0.13 -0.00 -0.04 2.03 2.00 1cwsA1 PRO 503 HD2 0.02 0.21 0.14 -0.04 3.68 4.01 1cwsA1 PRO 503 HD3 -0.07 0.29 -0.49 -0.04 3.65 3.35 1cwsA1 GLU 504 H 0.00 0.25 -0.22 -0.55 8.60 8.08 1cwsA1 GLU 504 HA -0.19 0.13 0.97 -0.75 4.29 4.44 1cwsA1 GLU 504 HB2 -0.17 -0.01 -0.03 -0.04 2.09 1.83 1cwsA1 GLU 504 HB3 -0.01 0.13 0.25 -0.04 1.99 2.31 1cwsA1 GLU 504 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.15 1cwsA1 GLU 504 HG3 -0.21 0.01 0.00 -0.04 2.34 2.10 1cwsA1 MET 505 H -0.07 0.27 0.15 -0.55 8.47 8.27 1cwsA1 MET 505 HA 0.07 0.27 1.01 -0.75 4.52 5.12 1cwsA1 MET 505 HB2 0.03 -0.01 0.04 -0.04 2.15 2.16 1cwsA1 MET 505 HB3 0.19 -0.02 -0.03 -0.04 2.03 2.12 1cwsA1 MET 505 HG2 0.15 0.02 -0.15 -0.04 2.63 2.60 1cwsA1 MET 505 HG3 0.09 -0.02 -0.57 -0.04 2.56 2.02 1cwsA1 MET 505 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.02 1cwsA1 TYR 506 H 0.25 0.64 0.43 -0.55 8.29 9.06 1cwsA1 TYR 506 HA 0.01 0.30 1.05 -0.75 4.56 5.17 1cwsA1 TYR 506 HB2 0.04 -0.03 -0.05 -0.04 3.06 2.98 1cwsA1 TYR 506 HB3 0.02 -0.03 -0.14 -0.04 2.98 2.78 1cwsA1 TYR 506 HD2 0.02 0.04 -0.24 -0.04 7.15 6.93 1cwsA1 TYR 506 HE2 0.03 0.06 -0.16 -0.04 6.85 6.74 1cwsA1 ILE 507 H 0.01 0.68 0.47 -0.55 8.25 8.86 1cwsA1 ILE 507 HA 0.10 0.22 0.93 -0.75 4.18 4.68 1cwsA1 ILE 507 HB -0.76 -0.02 0.07 -0.04 1.89 1.13 1cwsA1 ILE 507 HG12 -0.27 0.09 -0.07 -0.04 1.49 1.20 1cwsA1 ILE 507 HG13 -0.60 -0.02 -0.08 -0.04 1.21 0.46 1cwsA1 ILE 507 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 1cwsA1 ILE 507 HD13 -0.11 -0.01 -0.20 -0.04 0.88 0.53 1cwsA1 LEU 508 H 0.14 0.51 0.23 -0.55 8.37 8.71 1cwsA1 LEU 508 HA 0.09 0.15 0.61 -0.75 4.35 4.44 1cwsA1 LEU 508 HB2 0.01 0.04 -0.06 -0.04 1.64 1.59 1cwsA1 LEU 508 HB3 0.07 -0.09 0.08 -0.04 1.64 1.65 1cwsA1 LEU 508 HG 0.02 -0.02 -0.37 -0.04 1.64 1.24 1cwsA1 LEU 508 HD13 0.03 0.03 -0.23 -0.04 0.93 0.72 1cwsA1 LEU 508 HD23 -0.36 -0.01 -0.19 -0.04 0.89 0.29 1cwsA1 LYS 509 H 0.18 0.67 0.36 -0.55 8.42 9.07 1cwsA1 LYS 509 HA 0.33 -0.02 0.40 -0.75 4.32 4.28 1cwsA1 LYS 509 HB2 0.20 0.01 0.01 -0.04 1.87 2.05 1cwsA1 LYS 509 HB3 0.11 0.01 0.08 -0.04 1.79 1.95 1cwsA1 LYS 509 HG2 0.04 -0.03 -0.21 -0.04 1.46 1.23 1cwsA1 LYS 509 HG3 0.06 -0.07 -0.03 -0.04 1.46 1.37 1cwsA1 LYS 509 HD2 -0.18 0.04 -0.06 -0.04 1.69 1.45 1cwsA1 LYS 509 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 1cwsA1 LYS 509 HE2 -0.04 -0.08 -0.00 -0.04 2.99 2.82 1cwsA1 LYS 509 HE3 -0.17 -0.04 0.10 -0.04 2.99 2.83 1cwsA1 GLY 510 H 0.17 0.20 0.15 -0.55 8.43 8.40 1cwsA1 GLY 510 HA2 0.14 -0.01 0.38 -0.51 4.01 4.01 1cwsA1 GLY 510 HA3 0.09 0.19 0.74 -0.51 4.01 4.52 1cwsA1 GLY 511 H 0.12 0.49 -0.59 -0.55 8.43 7.90 1cwsA1 GLY 511 HA2 0.09 -0.02 0.17 -0.51 4.01 3.74 1cwsA1 GLY 511 HA3 0.10 -0.15 -0.17 -0.51 4.01 3.28 1cwsA1 TYR 512 H 0.15 0.42 0.29 -0.55 8.29 8.60 1cwsA1 TYR 512 HA -0.10 0.04 0.40 -0.75 4.56 4.15 1cwsA1 TYR 512 HB2 0.03 -0.02 0.11 -0.04 3.06 3.13 1cwsA1 TYR 512 HB3 -0.07 -0.07 0.14 -0.04 2.98 2.95 1cwsA1 TYR 512 HD2 -0.16 -0.10 -0.12 -0.04 7.15 6.74 1cwsA1 TYR 512 HE2 -0.09 0.00 -0.20 -0.04 6.85 6.53 1cwsA1 LYS 513 H -0.12 0.35 0.07 -0.55 8.42 8.16 1cwsA1 LYS 513 HA -0.64 0.03 0.40 -0.75 4.32 3.36 1cwsA1 LYS 513 HB2 -0.24 -0.05 0.17 -0.04 1.87 1.70 1cwsA1 LYS 513 HB3 0.02 0.10 0.11 -0.04 1.79 1.99 1cwsA1 LYS 513 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 1cwsA1 LYS 513 HG3 0.08 -0.07 0.03 -0.04 1.46 1.46 1cwsA1 LYS 513 HD2 0.51 -0.07 -0.01 -0.04 1.69 2.08 1cwsA1 LYS 513 HD3 0.51 -0.01 -0.01 -0.04 1.68 2.12 1cwsA1 LYS 513 HE2 0.13 0.05 -0.08 -0.04 2.99 3.04 1cwsA1 LYS 513 HE3 0.21 -0.02 -0.03 -0.04 2.99 3.12 1cwsA1 GLU 514 H -0.01 0.42 -0.29 -0.55 8.60 8.17 1cwsA1 GLU 514 HA -0.03 0.09 0.58 -0.75 4.29 4.18 1cwsA1 GLU 514 HB2 0.05 0.08 -0.05 -0.04 2.09 2.13 1cwsA1 GLU 514 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.91 1cwsA1 GLU 514 HG2 0.09 0.07 0.10 -0.04 2.34 2.56 1cwsA1 GLU 514 HG3 0.06 -0.05 0.06 -0.04 2.34 2.37 1cwsA1 PHE 515 H 0.01 0.28 -0.32 -0.55 8.34 7.75 1cwsA1 PHE 515 HA -0.07 0.01 0.53 -0.75 4.62 4.34 1cwsA1 PHE 515 HB2 -0.14 0.02 -0.03 -0.04 3.15 2.96 1cwsA1 PHE 515 HB3 -0.29 0.02 0.06 -0.04 3.06 2.81 1cwsA1 PHE 515 HD2 -0.09 -0.02 -0.19 -0.04 7.28 6.95 1cwsA1 PHE 515 HE2 -0.04 0.08 -0.09 -0.04 7.38 7.29 1cwsA1 PHE 515 HZ -0.21 0.03 -0.08 -0.04 7.32 7.01 1cwsA1 PHE 516 H -0.28 0.68 0.01 -0.55 8.34 8.20 1cwsA1 PHE 516 HA -0.27 0.01 0.18 -0.75 4.62 3.79 1cwsA1 PHE 516 HB2 -1.05 -0.01 -0.04 -0.04 3.15 2.01 1cwsA1 PHE 516 HB3 -0.48 0.05 -0.03 -0.04 3.06 2.56 1cwsA1 PHE 516 HD2 -0.05 -0.01 -0.15 -0.04 7.28 7.03 1cwsA1 PHE 516 HE2 0.06 -0.02 -0.16 -0.04 7.38 7.22 1cwsA1 PHE 516 HZ 0.05 0.11 -0.28 -0.04 7.32 7.16 1cwsA1 PRO 517 HA -0.49 0.05 0.39 -0.51 4.44 3.88 1cwsA1 PRO 517 HB2 -0.16 0.03 -0.13 -0.04 2.28 1.98 1cwsA1 PRO 517 HB3 -0.14 -0.04 0.05 -0.04 2.02 1.85 1cwsA1 PRO 517 HG2 -0.08 0.03 0.08 -0.04 2.03 2.01 1cwsA1 PRO 517 HG3 -0.04 -0.05 0.04 -0.04 2.03 1.94 1cwsA1 PRO 517 HD2 -0.15 0.01 -0.78 -0.04 3.68 2.72 1cwsA1 PRO 517 HD3 -0.09 0.08 -0.04 -0.04 3.65 3.56 1cwsA1 GLN 518 H -0.34 0.31 -0.55 -0.55 8.47 7.34 1cwsA1 GLN 518 HA -0.37 0.12 0.81 -0.75 4.36 4.16 1cwsA1 GLN 518 HB2 -0.38 0.05 0.08 -0.04 2.15 1.86 1cwsA1 GLN 518 HB3 -0.50 -0.10 0.02 -0.04 2.02 1.40 1cwsA1 GLN 518 HG2 -0.20 -0.04 -0.11 -0.04 2.40 2.01 1cwsA1 GLN 518 HG3 -0.18 0.37 0.06 -0.04 2.39 2.60 1cwsA1 GLN 518 HE21 -0.04 -0.11 0.01 -0.04 6.97 6.79 1cwsA1 GLN 518 HE22 -0.06 0.10 0.03 -0.04 7.69 7.73 1cwsA1 HIS 519 H -0.49 0.50 -0.11 -0.55 8.41 7.77 1cwsA1 HIS 519 HA -0.13 0.16 0.81 -0.75 4.63 4.72 1cwsA1 HIS 519 HB2 -1.06 0.03 0.05 -0.04 3.26 2.24 1cwsA1 HIS 519 HB3 -0.07 -0.07 0.10 -0.04 3.20 3.13 1cwsA1 HIS 519 HD2 -0.62 -0.02 -0.16 -0.04 6.97 6.12 1cwsA1 HIS 519 HE1 -0.13 -0.01 -0.05 -0.04 7.75 7.51 1cwsA1 PRO 520 HA -0.00 0.07 0.33 -0.51 4.44 4.33 1cwsA1 PRO 520 HB2 -0.11 -0.02 -0.03 -0.04 2.28 2.08 1cwsA1 PRO 520 HB3 -0.70 0.11 0.05 -0.04 2.02 1.44 1cwsA1 PRO 520 HG2 -0.12 -0.05 -0.00 -0.04 2.03 1.82 1cwsA1 PRO 520 HG3 -0.27 0.06 -0.02 -0.04 2.03 1.77 1cwsA1 PRO 520 HD2 -0.18 0.11 -0.12 -0.04 3.68 3.46 1cwsA1 PRO 520 HD3 -0.34 0.23 -0.51 -0.04 3.65 2.99 1cwsA1 ASN 521 H 0.05 0.10 -0.41 -0.55 8.53 7.73 1cwsA1 ASN 521 HA -0.01 0.16 0.54 -0.75 4.76 4.70 1cwsA1 ASN 521 HB2 -0.04 -0.03 0.05 -0.04 2.88 2.82 1cwsA1 ASN 521 HB3 -0.14 0.01 0.02 -0.04 2.79 2.64 1cwsA1 ASN 521 HD21 -0.09 -0.01 0.03 -0.04 7.03 6.92 1cwsA1 ASN 521 HD22 -0.10 -0.01 0.01 -0.04 7.74 7.60 1cwsA1 PHE 522 H 0.33 0.60 -0.42 -0.55 8.34 8.30 1cwsA1 PHE 522 HA 0.11 0.15 0.75 -0.75 4.62 4.88 1cwsA1 PHE 522 HB2 0.26 0.15 0.07 -0.04 3.15 3.59 1cwsA1 PHE 522 HB3 0.28 -0.08 0.15 -0.04 3.06 3.37 1cwsA1 PHE 522 HD2 0.09 -0.01 -0.04 -0.04 7.28 7.28 1cwsA1 PHE 522 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 1cwsA1 PHE 522 HZ 0.02 0.00 -0.05 -0.04 7.32 7.24 1cwsA1 CYS 523 H 0.18 0.41 -0.31 -0.55 8.50 8.24 1cwsA1 CYS 523 HA 0.19 0.15 1.05 -0.75 4.58 5.21 1cwsA1 CYS 523 HB2 0.33 0.08 0.00 -0.04 2.97 3.34 1cwsA1 CYS 523 HB3 0.29 0.06 -0.11 -0.04 2.97 3.17 1cwsA1 GLU 524 H -0.26 0.68 0.26 -0.55 8.60 8.74 1cwsA1 GLU 524 HA -0.08 -0.00 0.66 -0.75 4.29 4.11 1cwsA1 GLU 524 HB2 -0.08 0.01 -0.26 -0.04 2.09 1.72 1cwsA1 GLU 524 HB3 -0.30 -0.01 0.02 -0.04 1.99 1.65 1cwsA1 GLU 524 HG2 -0.10 0.01 -0.18 -0.04 2.34 2.04 1cwsA1 GLU 524 HG3 -0.07 -0.04 0.02 -0.04 2.34 2.22 1cwsA1 PRO 525 HA -0.06 0.06 0.33 -0.51 4.44 4.26 1cwsA1 PRO 525 HB2 -0.07 0.07 -0.31 -0.04 2.28 1.93 1cwsA1 PRO 525 HB3 -0.04 -0.01 0.00 -0.04 2.02 1.93 1cwsA1 PRO 525 HG2 -0.09 0.12 -0.06 -0.04 2.03 1.97 1cwsA1 PRO 525 HG3 -0.06 -0.01 0.05 -0.04 2.03 1.97 1cwsA1 PRO 525 HD2 -0.22 0.11 0.43 -0.04 3.68 3.95 1cwsA1 PRO 525 HD3 -0.15 0.09 -0.03 -0.04 3.65 3.52 1cwsA1 GLN 526 H 0.02 0.10 0.06 -0.55 8.47 8.11 1cwsA1 GLN 526 HA 0.22 0.20 0.47 -0.75 4.36 4.49 1cwsA1 GLN 526 HB2 0.08 -0.06 0.18 -0.04 2.15 2.31 1cwsA1 GLN 526 HB3 0.17 -0.05 0.23 -0.04 2.02 2.33 1cwsA1 GLN 526 HG2 0.31 -0.04 0.02 -0.04 2.40 2.65 1cwsA1 GLN 526 HG3 0.14 0.27 0.07 -0.04 2.39 2.83 1cwsA1 GLN 526 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1cwsA1 GLN 526 HE22 0.08 0.00 -0.02 -0.04 7.69 7.72 1cwsA1 ASP 527 H -0.15 0.66 0.06 -0.55 8.40 8.42 1cwsA1 ASP 527 HA -0.16 0.06 0.57 -0.75 4.63 4.34 1cwsA1 ASP 527 HB2 -0.03 -0.10 -0.43 -0.04 2.71 2.11 1cwsA1 ASP 527 HB3 -0.10 0.38 -0.04 -0.04 2.70 2.90 1cwsA1 TYR 528 H -0.09 0.18 0.12 -0.55 8.29 7.96 1cwsA1 TYR 528 HA -0.11 0.19 0.67 -0.75 4.56 4.56 1cwsA1 TYR 528 HB2 -0.31 0.08 -0.19 -0.04 3.06 2.60 1cwsA1 TYR 528 HB3 -0.06 -0.03 0.01 -0.04 2.98 2.86 1cwsA1 TYR 528 HD2 0.11 0.07 -0.11 -0.04 7.15 7.18 1cwsA1 TYR 528 HE2 0.04 -0.05 -0.09 -0.04 6.85 6.72 1cwsA1 ARG 529 H -0.05 0.31 -0.03 -0.55 8.46 8.13 1cwsA1 ARG 529 HA -0.25 0.18 0.94 -0.75 4.34 4.46 1cwsA1 ARG 529 HB2 -0.24 0.06 -0.05 -0.04 1.90 1.63 1cwsA1 ARG 529 HB3 -0.26 0.04 0.16 -0.04 1.80 1.71 1cwsA1 ARG 529 HG2 -0.28 0.05 -0.19 -0.04 1.67 1.21 1cwsA1 ARG 529 HG3 -0.52 -0.04 0.02 -0.04 1.67 1.09 1cwsA1 ARG 529 HD2 -0.49 0.18 -0.16 -0.04 3.22 2.71 1cwsA1 ARG 529 HD3 -1.72 -0.10 -0.13 -0.04 3.22 1.24 1cwsA1 PRO 530 HA -0.16 0.04 0.53 -0.51 4.44 4.35 1cwsA1 PRO 530 HB2 0.01 -0.11 -0.13 -0.04 2.28 2.00 1cwsA1 PRO 530 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 1cwsA1 PRO 530 HG2 -0.10 0.05 0.02 -0.04 2.03 1.95 1cwsA1 PRO 530 HG3 -0.55 0.11 -0.00 -0.04 2.03 1.55 1cwsA1 PRO 530 HD2 0.05 0.04 0.20 -0.04 3.68 3.92 1cwsA1 PRO 530 HD3 -0.48 0.41 0.08 -0.04 3.65 3.62 1cwsA1 MET 531 H -0.01 0.09 0.19 -0.55 8.47 8.20 1cwsA1 MET 531 HA 0.04 0.11 0.41 -0.75 4.52 4.32 1cwsA1 MET 531 HB2 -0.09 -0.07 0.20 -0.04 2.15 2.15 1cwsA1 MET 531 HB3 0.08 -0.01 0.14 -0.04 2.03 2.19 1cwsA1 MET 531 HG2 0.24 0.09 -0.06 -0.04 2.63 2.85 1cwsA1 MET 531 HG3 -0.05 -0.04 0.11 -0.04 2.56 2.53 1cwsA1 MET 531 HE3 0.16 0.02 -0.05 -0.04 2.10 2.19 1cwsA1 ASN 532 H 0.12 0.02 -0.19 -0.55 8.53 7.93 1cwsA1 ASN 532 HA 0.15 0.18 0.43 -0.75 4.76 4.77 1cwsA1 ASN 532 HB2 0.09 0.07 0.10 -0.04 2.88 3.10 1cwsA1 ASN 532 HB3 0.13 0.00 0.05 -0.04 2.79 2.92 1cwsA1 ASN 532 HD21 0.08 0.03 -0.02 -0.04 7.03 7.08 1cwsA1 ASN 532 HD22 0.09 0.03 0.01 -0.04 7.74 7.82 1cwsA1 HIS 533 H 0.24 0.38 -0.84 -0.55 8.41 7.65 1cwsA1 HIS 533 HA 0.07 -0.01 0.35 -0.75 4.63 4.28 1cwsA1 HIS 533 HB2 0.03 0.23 0.05 -0.04 3.26 3.53 1cwsA1 HIS 533 HB3 0.24 -0.03 -0.00 -0.04 3.20 3.36 1cwsA1 HIS 533 HD2 -0.01 0.07 0.07 -0.04 6.97 7.05 1cwsA1 HIS 533 HE1 0.14 0.06 -0.01 -0.04 7.75 7.90 1cwsA1 GLU 534 H -0.30 0.16 0.22 -0.55 8.60 8.13 1cwsA1 GLU 534 HA -0.00 0.11 0.38 -0.75 4.29 4.02 1cwsA1 GLU 534 HB2 -0.18 -0.00 0.20 -0.04 2.09 2.06 1cwsA1 GLU 534 HB3 -0.08 0.03 0.01 -0.04 1.99 1.91 1cwsA1 GLU 534 HG2 -0.02 -0.01 0.13 -0.04 2.34 2.39 1cwsA1 GLU 534 HG3 -0.04 0.03 0.10 -0.04 2.34 2.39 1cwsA1 ALA 535 H 0.36 0.09 -0.27 -0.55 8.40 8.04 1cwsA1 ALA 535 HA -0.08 0.17 0.71 -0.75 4.34 4.39 1cwsA1 ALA 535 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1cwsA1 PHE 536 H 0.23 0.65 -0.30 -0.55 8.34 8.37 1cwsA1 PHE 536 HA -0.18 0.18 0.94 -0.75 4.62 4.81 1cwsA1 PHE 536 HB2 -0.25 0.16 -0.00 -0.04 3.15 3.02 1cwsA1 PHE 536 HB3 -1.02 -0.13 0.16 -0.04 3.06 2.03 1cwsA1 PHE 536 HD2 -0.15 -0.10 -0.13 -0.04 7.28 6.86 1cwsA1 PHE 536 HE2 -0.33 0.01 -0.06 -0.04 7.38 6.95 1cwsA1 PHE 536 HZ -0.12 0.04 -0.06 -0.04 7.32 7.15 1cwsA1 LYS 537 H 0.01 0.30 -0.08 -0.55 8.42 8.09 1cwsA1 LYS 537 HA 0.05 0.10 0.37 -0.75 4.32 4.08 1cwsA1 LYS 537 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.85 1cwsA1 LYS 537 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 1cwsA1 LYS 537 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1cwsA1 LYS 537 HG3 0.02 0.11 0.11 -0.04 1.46 1.66 1cwsA1 LYS 537 HD2 -0.01 -0.01 0.07 -0.04 1.69 1.69 1cwsA1 LYS 537 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1cwsA1 LYS 537 HE2 0.00 -0.04 0.06 -0.04 2.99 2.97 1cwsA1 LYS 537 HE3 -0.01 0.16 0.21 -0.04 2.99 3.32 1cwsA1 ASP 538 H -0.06 0.14 -0.27 -0.55 8.40 7.66 1cwsA1 ASP 538 HA -0.03 0.11 0.41 -0.75 4.63 4.37 1cwsA1 ASP 538 HB2 -0.08 -0.01 0.02 -0.04 2.71 2.60 1cwsA1 ASP 538 HB3 -0.04 0.05 -0.06 -0.04 2.70 2.61 1cwsA1 GLU 539 H -0.09 0.08 -0.24 -0.55 8.60 7.81 1cwsA1 GLU 539 HA 0.01 0.07 0.43 -0.75 4.29 4.04 1cwsA1 GLU 539 HB2 -0.20 0.03 0.19 -0.04 2.09 2.07 1cwsA1 GLU 539 HB3 -0.34 -0.04 -0.02 -0.04 1.99 1.55 1cwsA1 GLU 539 HG2 0.11 0.02 0.04 -0.04 2.34 2.46 1cwsA1 GLU 539 HG3 0.09 -0.00 0.06 -0.04 2.34 2.44 1cwsA1 LEU 540 H -0.04 0.66 -0.13 -0.55 8.37 8.31 1cwsA1 LEU 540 HA 0.28 -0.06 0.38 -0.75 4.35 4.21 1cwsA1 LEU 540 HB2 0.20 0.09 0.12 -0.04 1.64 2.01 1cwsA1 LEU 540 HB3 0.10 0.16 0.13 -0.04 1.64 1.99 1cwsA1 LEU 540 HG 0.37 -0.10 0.04 -0.04 1.64 1.91 1cwsA1 LEU 540 HD13 0.22 0.05 -0.05 -0.04 0.93 1.11 1cwsA1 LEU 540 HD23 0.11 -0.00 -0.20 -0.04 0.89 0.76 1cwsA1 LYS 541 H 0.02 0.46 -0.19 -0.55 8.42 8.15 1cwsA1 LYS 541 HA -0.03 0.02 0.45 -0.75 4.32 4.01 1cwsA1 LYS 541 HB2 -0.02 0.09 0.22 -0.04 1.87 2.12 1cwsA1 LYS 541 HB3 -0.05 -0.01 -0.02 -0.04 1.79 1.67 1cwsA1 LYS 541 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.40 1cwsA1 LYS 541 HG3 -0.01 0.04 0.07 -0.04 1.46 1.53 1cwsA1 LYS 541 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.57 1cwsA1 LYS 541 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.59 1cwsA1 LYS 541 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1cwsA1 LYS 541 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1cwsA1 THR 542 H 0.00 0.58 -0.06 -0.55 8.28 8.25 1cwsA1 THR 542 HA -0.04 0.03 0.39 -0.75 4.39 4.02 1cwsA1 THR 542 HB 0.05 0.06 0.16 -0.04 4.32 4.55 1cwsA1 THR 542 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.06 1cwsA1 PHE 543 H 0.11 0.51 -0.21 -0.55 8.34 8.20 1cwsA1 PHE 543 HA -0.08 0.07 0.57 -0.75 4.62 4.43 1cwsA1 PHE 543 HB2 -0.07 0.05 0.15 -0.04 3.15 3.23 1cwsA1 PHE 543 HB3 -0.45 0.03 0.13 -0.04 3.06 2.74 1cwsA1 PHE 543 HD2 -0.43 0.02 -0.06 -0.04 7.28 6.77 1cwsA1 PHE 543 HE2 0.00 0.03 -0.05 -0.04 7.38 7.33 1cwsA1 PHE 543 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.18 1cwsA1 ARG 544 H -0.06 0.52 -0.04 -0.55 8.46 8.33 1cwsA1 ARG 544 HA -0.04 -0.03 0.44 -0.75 4.34 3.96 1cwsA1 ARG 544 HB2 -0.11 0.15 0.11 -0.04 1.90 2.01 1cwsA1 ARG 544 HB3 -0.05 -0.02 0.06 -0.04 1.80 1.75 1cwsA1 ARG 544 HG2 -0.04 -0.08 0.13 -0.04 1.67 1.63 1cwsA1 ARG 544 HG3 0.01 0.05 0.06 -0.04 1.67 1.76 1cwsA1 ARG 544 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 1cwsA1 ARG 544 HD3 0.12 0.01 0.07 -0.04 3.22 3.38 1cwsA1 LEU 545 H -0.12 0.32 -0.52 -0.55 8.37 7.51 1cwsA1 LEU 545 HA -0.01 0.05 0.47 -0.75 4.35 4.11 1cwsA1 LEU 545 HB2 -0.07 0.19 0.08 -0.04 1.64 1.79 1cwsA1 LEU 545 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.65 1cwsA1 LEU 545 HG -0.15 0.22 0.06 -0.04 1.64 1.73 1cwsA1 LEU 545 HD13 -0.08 -0.03 -0.00 -0.04 0.93 0.77 1cwsA1 LEU 545 HD23 -0.38 -0.02 -0.03 -0.04 0.89 0.42 1cwsA1 LYS 546 H -0.21 0.47 -0.58 -0.55 8.42 7.55 1cwsA1 LYS 546 HA -0.09 0.14 0.79 -0.75 4.32 4.41 1cwsA1 LYS 546 HB2 -0.76 0.16 0.14 -0.04 1.87 1.37 1cwsA1 LYS 546 HB3 -0.33 -0.13 0.12 -0.04 1.79 1.41 1cwsA1 LYS 546 HG2 -0.15 -0.02 0.00 -0.04 1.46 1.26 1cwsA1 LYS 546 HG3 -0.22 0.16 -0.02 -0.04 1.46 1.33 1cwsA1 LYS 546 HD2 -0.22 -0.03 -0.01 -0.04 1.69 1.39 1cwsA1 LYS 546 HD3 -0.47 -0.06 0.03 -0.04 1.68 1.14 1cwsA1 LYS 546 HE2 -0.05 -0.05 0.01 -0.04 2.99 2.86 1cwsA1 LYS 546 HE3 -0.08 0.02 0.00 -0.04 2.99 2.90 1cwsA1 THR 547 H 0.03 0.37 -0.12 -0.55 8.28 8.01 1cwsA1 THR 547 HA -0.06 -0.01 0.60 -0.75 4.39 4.17 1cwsA1 THR 547 HB 0.05 -0.12 0.20 -0.04 4.32 4.40 1cwsA1 THR 547 HG23 0.05 -0.00 0.08 -0.04 1.22 1.31 1cwsA1 ARG 548 H -0.07 0.02 0.21 -0.55 8.46 8.08 1cwsA1 ARG 548 HA -0.13 0.12 0.39 -0.75 4.34 3.97 1cwsA1 ARG 548 HB2 -0.10 -0.10 0.17 -0.04 1.90 1.84 1cwsA1 ARG 548 HB3 -0.11 -0.01 0.08 -0.04 1.80 1.72 1cwsA1 ARG 548 HG2 -0.11 0.05 0.11 -0.04 1.67 1.68 1cwsA1 ARG 548 HG3 -0.08 -0.01 0.07 -0.04 1.67 1.61 1cwsA1 ARG 548 HD2 -0.06 0.03 -0.00 -0.04 3.22 3.14 1cwsA1 ARG 548 HD3 -0.09 -0.05 0.01 -0.04 3.22 3.05 1cwsA1 SER 549 H -0.09 0.08 -0.32 -0.55 8.46 7.59 1cwsA1 SER 549 HA -0.61 0.08 0.45 -0.75 4.49 3.66 1cwsA1 SER 549 HB2 -0.21 0.18 -0.05 -0.04 3.95 3.83 1cwsA1 SER 549 HB3 -0.12 -0.14 -0.23 -0.04 3.93 3.40 1cwsA1 TRP 550 H -0.68 0.14 0.02 -0.55 7.97 6.90 1cwsA1 TRP 550 HA 0.01 0.12 0.96 -0.75 4.62 4.96 1cwsA1 TRP 550 HB2 0.02 -0.03 0.07 -0.04 3.23 3.24 1cwsA1 TRP 550 HB3 0.01 -0.04 0.01 -0.04 3.23 3.16 1cwsA1 TRP 550 HD1 0.00 0.03 0.03 -0.04 7.22 7.24 1cwsA1 TRP 550 HE1 -0.00 -0.04 -0.00 -0.04 10.20 10.12 1cwsA1 TRP 550 HE3 -0.03 0.01 -0.20 -0.04 7.59 7.34 1cwsA1 TRP 550 HZ2 -0.02 -0.04 -0.01 -0.04 7.44 7.33 1cwsA1 TRP 550 HZ3 -0.06 0.10 -0.03 -0.04 7.13 7.11 1cwsA1 TRP 550 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.13