============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 4 1.000 30.687 -18.666 34.311 -99.200 -91.000 HIS 5 0.900 36.907 -24.703 35.187 -99.200 -91.000 TYR 8 0.840 34.761 -27.932 44.348 -99.200 -91.000 HIS 12 0.900 30.505 -20.343 56.232 -99.200 -91.000 PHE 19 1.000 44.729 -11.797 58.003 -99.200 -91.000 PHE 25 1.000 61.192 -14.944 60.350 -99.200 -91.000 PHE 45 1.000 54.219 -19.884 61.485 -99.200 -91.000 PHE 48 1.000 51.888 -19.078 66.862 -99.200 -91.000 HIS 56 0.900 36.717 -24.540 71.324 -99.200 -91.000 TYR 67 0.840 48.941 -19.893 62.480 -99.200 -91.000 TYR 68 0.840 45.307 -15.999 56.654 -99.200 -91.000 HIS 80 0.900 31.659 -14.433 66.439 -99.200 -91.000 HIS 82 0.900 33.990 -13.449 74.058 -99.200 -91.000 HIS 113 0.900 36.492 -6.250 60.799 -99.200 -91.000 HIS 118 0.900 31.714 -14.921 49.905 -99.200 -91.000 TRP 127 1.040 41.273 -27.218 44.754 -99.200 -91.000 TRP6 127 1.020 39.258 -28.420 45.013 -99.200 -91.000 PHE 129 1.000 38.818 -23.338 54.661 -99.200 -91.000 TRP 132 1.040 39.618 -15.479 48.367 -99.200 -91.000 TRP6 132 1.020 39.242 -17.796 48.612 -99.200 -91.000 HIS 141 0.900 45.061 -2.951 54.438 -99.200 -91.000 HIS 152 0.900 44.851 -2.311 65.287 -99.200 -91.000 TYR 160 0.840 29.764 -9.848 65.730 -99.200 -91.000 TYR 165 0.840 38.918 -10.673 76.491 -99.200 -91.000 TYR 178 0.840 41.678 -1.004 53.915 -99.200 -91.000 HIS 182 0.900 38.839 1.755 53.250 -99.200 -91.000 PHE 187 1.000 37.552 0.563 70.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gvdA1 ASP 376 HA 0.04 -0.04 0.22 -0.75 4.63 4.11 2gvdA1 ASP 376 HB2 0.02 0.00 0.06 -0.04 2.71 2.75 2gvdA1 ASP 376 HB3 0.03 -0.13 0.11 -0.04 2.70 2.67 2gvdA1 MET 377 H 0.05 0.02 0.04 -0.55 8.47 8.03 2gvdA1 MET 377 HA 0.06 0.12 0.39 -0.75 4.52 4.34 2gvdA1 MET 377 HB2 0.05 -0.07 0.23 -0.04 2.15 2.31 2gvdA1 MET 377 HB3 0.03 0.02 0.14 -0.04 2.03 2.18 2gvdA1 MET 377 HG2 0.03 -0.01 0.07 -0.04 2.63 2.67 2gvdA1 MET 377 HG3 0.02 -0.01 0.05 -0.04 2.56 2.59 2gvdA1 MET 377 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 2gvdA1 MET 378 H 0.06 0.03 0.10 -0.55 8.47 8.10 2gvdA1 MET 378 HA -0.04 -0.01 0.37 -0.75 4.52 4.08 2gvdA1 MET 378 HB2 0.30 -0.06 0.06 -0.04 2.15 2.40 2gvdA1 MET 378 HB3 0.20 0.02 0.01 -0.04 2.03 2.22 2gvdA1 MET 378 HG2 0.09 -0.02 0.09 -0.04 2.63 2.74 2gvdA1 MET 378 HG3 0.13 0.01 0.04 -0.04 2.56 2.70 2gvdA1 MET 378 HE3 -0.04 0.01 0.03 -0.04 2.10 2.05 2gvdA1 PHE 379 H 0.42 0.00 -0.10 -0.55 8.34 8.11 2gvdA1 PHE 379 HA -0.07 0.16 0.93 -0.75 4.62 4.88 2gvdA1 PHE 379 HB2 -0.02 -0.00 -0.06 -0.04 3.15 3.03 2gvdA1 PHE 379 HB3 -0.04 -0.03 0.10 -0.04 3.06 3.05 2gvdA1 PHE 379 HD2 -0.05 -0.05 -0.02 -0.04 7.28 7.13 2gvdA1 PHE 379 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.25 2gvdA1 PHE 379 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 2gvdA1 HIS 380 H 0.15 0.05 0.12 -0.55 8.41 8.19 2gvdA1 HIS 380 HA 0.09 0.23 0.71 -0.75 4.63 4.91 2gvdA1 HIS 380 HB2 0.09 -0.09 0.08 -0.04 3.26 3.30 2gvdA1 HIS 380 HB3 0.13 0.07 -0.05 -0.04 3.20 3.30 2gvdA1 HIS 380 HD2 0.05 0.23 -0.27 -0.04 6.97 6.93 2gvdA1 HIS 380 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.68 2gvdA1 LYS 381 H 0.12 0.20 0.13 -0.55 8.42 8.32 2gvdA1 LYS 381 HA -0.04 -0.00 0.34 -0.75 4.32 3.86 2gvdA1 LYS 381 HB2 -0.04 0.08 0.13 -0.04 1.87 2.00 2gvdA1 LYS 381 HB3 -0.03 -0.04 0.15 -0.04 1.79 1.83 2gvdA1 LYS 381 HG2 -0.72 -0.02 -0.38 -0.04 1.46 0.31 2gvdA1 LYS 381 HG3 -0.23 0.01 -0.06 -0.04 1.46 1.14 2gvdA1 LYS 381 HD2 -0.11 0.02 -0.00 -0.04 1.69 1.56 2gvdA1 LYS 381 HD3 -0.27 -0.02 -0.02 -0.04 1.68 1.32 2gvdA1 LYS 381 HE2 -0.54 -0.02 -0.09 -0.04 2.99 2.30 2gvdA1 LYS 381 HE3 -0.20 0.01 -0.05 -0.04 2.99 2.71 2gvdA1 ILE 382 H -0.09 0.10 0.23 -0.55 8.25 7.94 2gvdA1 ILE 382 HA -0.01 0.11 0.64 -0.75 4.18 4.17 2gvdA1 ILE 382 HB -0.14 -0.03 0.00 -0.04 1.89 1.68 2gvdA1 ILE 382 HG12 -0.13 -0.03 0.08 -0.04 1.49 1.37 2gvdA1 ILE 382 HG13 -0.08 0.06 0.21 -0.04 1.21 1.36 2gvdA1 ILE 382 HG23 -0.09 0.02 0.02 -0.04 0.93 0.85 2gvdA1 ILE 382 HD13 -0.13 -0.01 0.16 -0.04 0.88 0.87 2gvdA1 TYR 383 H 0.17 0.28 0.17 -0.55 8.29 8.36 2gvdA1 TYR 383 HA -0.06 0.10 0.56 -0.75 4.56 4.41 2gvdA1 TYR 383 HB2 -0.47 0.01 0.27 -0.04 3.06 2.82 2gvdA1 TYR 383 HB3 -0.15 -0.03 0.14 -0.04 2.98 2.90 2gvdA1 TYR 383 HD2 -0.07 0.01 0.07 -0.04 7.15 7.12 2gvdA1 TYR 383 HE2 0.21 0.00 0.01 -0.04 6.85 7.03 2gvdA1 ILE 384 H -0.06 0.59 0.07 -0.55 8.25 8.30 2gvdA1 ILE 384 HA 0.10 0.28 1.00 -0.75 4.18 4.81 2gvdA1 ILE 384 HB -0.01 -0.02 -0.14 -0.04 1.89 1.68 2gvdA1 ILE 384 HG12 -0.12 0.02 -0.18 -0.04 1.49 1.16 2gvdA1 ILE 384 HG13 -0.11 -0.00 -0.02 -0.04 1.21 1.03 2gvdA1 ILE 384 HG23 -0.14 -0.03 -0.38 -0.04 0.93 0.34 2gvdA1 ILE 384 HD13 -0.26 -0.02 -0.10 -0.04 0.88 0.47 2gvdA1 GLN 385 H 0.12 0.64 0.31 -0.55 8.47 8.99 2gvdA1 GLN 385 HA -0.02 0.12 0.99 -0.75 4.36 4.70 2gvdA1 GLN 385 HB2 -0.14 0.05 0.08 -0.04 2.15 2.10 2gvdA1 GLN 385 HB3 0.01 0.02 -0.07 -0.04 2.02 1.93 2gvdA1 GLN 385 HG2 0.17 0.03 0.03 -0.04 2.40 2.59 2gvdA1 GLN 385 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.32 2gvdA1 GLN 385 HE21 0.21 -0.01 -0.04 -0.04 6.97 7.09 2gvdA1 GLN 385 HE22 0.39 -0.03 -0.05 -0.04 7.69 7.96 2gvdA1 LYS 386 H -0.05 0.11 0.20 -0.55 8.42 8.12 2gvdA1 LYS 386 HA -0.09 0.18 0.78 -0.75 4.32 4.44 2gvdA1 LYS 386 HB2 0.17 -0.01 0.13 -0.04 1.87 2.12 2gvdA1 LYS 386 HB3 -0.05 -0.01 0.13 -0.04 1.79 1.82 2gvdA1 LYS 386 HG2 -0.12 0.01 -0.09 -0.04 1.46 1.22 2gvdA1 LYS 386 HG3 -0.33 0.01 0.11 -0.04 1.46 1.21 2gvdA1 LYS 386 HD2 0.04 0.00 0.01 -0.04 1.69 1.71 2gvdA1 LYS 386 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2gvdA1 LYS 386 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 2gvdA1 LYS 386 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 2gvdA1 HIS 387 H -0.13 0.46 0.44 -0.55 8.41 8.64 2gvdA1 HIS 387 HA -0.04 0.12 0.70 -0.75 4.63 4.66 2gvdA1 HIS 387 HB2 -0.04 -0.09 -0.03 -0.04 3.26 3.07 2gvdA1 HIS 387 HB3 -0.05 0.09 0.03 -0.04 3.20 3.23 2gvdA1 HIS 387 HD2 0.06 -0.11 -0.13 -0.04 6.97 6.74 2gvdA1 HIS 387 HE1 0.02 -0.05 0.02 -0.04 7.75 7.71 2gvdA1 ASP 388 H 0.04 0.27 0.19 -0.55 8.40 8.35 2gvdA1 ASP 388 HA -0.04 0.07 0.91 -0.75 4.63 4.82 2gvdA1 ASP 388 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 2gvdA1 ASP 388 HB3 -0.01 -0.07 0.11 -0.04 2.70 2.69 2gvdA1 ASN 389 H -0.06 0.04 0.03 -0.55 8.53 7.99 2gvdA1 ASN 389 HA -0.34 -0.05 0.34 -0.75 4.76 3.96 2gvdA1 ASN 389 HB2 -0.23 0.15 -0.02 -0.04 2.88 2.74 2gvdA1 ASN 389 HB3 -0.38 0.01 0.18 -0.04 2.79 2.56 2gvdA1 ASN 389 HD21 0.21 0.02 0.01 -0.04 7.03 7.23 2gvdA1 ASN 389 HD22 0.37 0.03 0.03 -0.04 7.74 8.13 2gvdA1 VAL 390 H -0.22 0.21 0.02 -0.55 8.24 7.70 2gvdA1 VAL 390 HA -0.33 0.24 0.98 -0.75 4.13 4.26 2gvdA1 VAL 390 HB -0.10 0.21 0.03 -0.04 2.12 2.22 2gvdA1 VAL 390 HG13 -0.15 0.02 -0.29 -0.04 0.97 0.50 2gvdA1 VAL 390 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.59 2gvdA1 SER 391 H 0.01 0.44 0.22 -0.55 8.46 8.58 2gvdA1 SER 391 HA -0.04 0.24 1.10 -0.75 4.49 5.04 2gvdA1 SER 391 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 2gvdA1 SER 391 HB3 -0.04 0.03 -0.09 -0.04 3.93 3.79 2gvdA1 ILE 392 H 0.01 0.79 0.36 -0.55 8.25 8.86 2gvdA1 ILE 392 HA -0.01 0.17 0.99 -0.75 4.18 4.58 2gvdA1 ILE 392 HB 0.16 -0.05 0.09 -0.04 1.89 2.05 2gvdA1 ILE 392 HG12 0.01 0.05 -0.28 -0.04 1.49 1.22 2gvdA1 ILE 392 HG13 0.00 -0.02 -0.34 -0.04 1.21 0.81 2gvdA1 ILE 392 HG23 0.15 0.01 -0.18 -0.04 0.93 0.86 2gvdA1 ILE 392 HD13 0.08 -0.00 -0.37 -0.04 0.88 0.55 2gvdA1 LEU 393 H -0.05 0.56 0.28 -0.55 8.37 8.60 2gvdA1 LEU 393 HA 0.10 0.29 1.07 -0.75 4.35 5.05 2gvdA1 LEU 393 HB2 0.00 -0.09 -0.11 -0.04 1.64 1.40 2gvdA1 LEU 393 HB3 -0.03 0.07 0.16 -0.04 1.64 1.80 2gvdA1 LEU 393 HG 0.05 -0.03 -0.14 -0.04 1.64 1.49 2gvdA1 LEU 393 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 2gvdA1 LEU 393 HD23 0.05 -0.00 -0.48 -0.04 0.89 0.42 2gvdA1 PHE 394 H 0.27 0.52 0.29 -0.55 8.34 8.87 2gvdA1 PHE 394 HA 0.06 0.17 0.99 -0.75 4.62 5.08 2gvdA1 PHE 394 HB2 -0.05 0.11 0.12 -0.04 3.15 3.29 2gvdA1 PHE 394 HB3 -0.06 0.02 -0.02 -0.04 3.06 2.95 2gvdA1 PHE 394 HD2 -0.18 0.05 -0.22 -0.04 7.28 6.89 2gvdA1 PHE 394 HE2 -0.55 -0.03 -0.11 -0.04 7.38 6.66 2gvdA1 PHE 394 HZ -0.51 -0.04 -0.12 -0.04 7.32 6.62 2gvdA1 ALA 395 H 0.19 0.37 0.28 -0.55 8.40 8.70 2gvdA1 ALA 395 HA 0.16 0.39 0.78 -0.75 4.34 4.92 2gvdA1 ALA 395 HB3 0.24 -0.01 -0.07 -0.04 1.41 1.53 2gvdA1 ASP 396 H 0.12 0.15 0.24 -0.55 8.40 8.36 2gvdA1 ASP 396 HA 0.12 0.32 1.01 -0.75 4.63 5.33 2gvdA1 ASP 396 HB2 0.08 -0.01 -0.20 -0.04 2.71 2.53 2gvdA1 ASP 396 HB3 0.06 0.05 -0.03 -0.04 2.70 2.74 2gvdA1 ILE 397 H 0.02 0.36 0.21 -0.55 8.25 8.28 2gvdA1 ILE 397 HA 0.07 0.16 0.55 -0.75 4.18 4.21 2gvdA1 ILE 397 HB -0.06 -0.14 0.14 -0.04 1.89 1.79 2gvdA1 ILE 397 HG12 -0.08 0.25 0.17 -0.04 1.49 1.79 2gvdA1 ILE 397 HG13 -0.35 -0.05 0.04 -0.04 1.21 0.81 2gvdA1 ILE 397 HG23 0.27 0.01 -0.26 -0.04 0.93 0.92 2gvdA1 ILE 397 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 2gvdA1 GLU 398 H 0.07 0.66 0.39 -0.55 8.60 9.17 2gvdA1 GLU 398 HA 0.06 -0.01 0.53 -0.75 4.29 4.12 2gvdA1 GLU 398 HB2 0.05 0.02 0.08 -0.04 2.09 2.19 2gvdA1 GLU 398 HB3 0.05 -0.08 0.31 -0.04 1.99 2.24 2gvdA1 GLU 398 HG2 0.04 0.06 -0.18 -0.04 2.34 2.22 2gvdA1 GLU 398 HG3 0.04 -0.03 0.01 -0.04 2.34 2.32 2gvdA1 GLY 399 H 0.07 0.13 0.23 -0.55 8.43 8.32 2gvdA1 GLY 399 HA2 0.07 -0.08 0.42 -0.51 4.01 3.91 2gvdA1 GLY 399 HA3 0.05 0.15 0.44 -0.51 4.01 4.14 2gvdA1 PHE 400 H 0.21 0.14 0.11 -0.55 8.34 8.24 2gvdA1 PHE 400 HA 0.00 0.24 0.57 -0.75 4.62 4.67 2gvdA1 PHE 400 HB2 0.02 0.12 0.05 -0.04 3.15 3.31 2gvdA1 PHE 400 HB3 0.02 -0.02 0.06 -0.04 3.06 3.08 2gvdA1 PHE 400 HD2 0.00 0.03 -0.06 -0.04 7.28 7.22 2gvdA1 PHE 400 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.28 2gvdA1 PHE 400 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 2gvdA1 THR 401 H 0.10 0.11 0.06 -0.55 8.28 7.99 2gvdA1 THR 401 HA -0.07 0.10 0.39 -0.75 4.39 4.06 2gvdA1 THR 401 HB 0.00 0.08 0.03 -0.04 4.32 4.40 2gvdA1 THR 401 HG23 0.06 0.01 0.04 -0.04 1.22 1.30 2gvdA1 SER 402 H -0.01 0.03 -0.80 -0.55 8.46 7.14 2gvdA1 SER 402 HA -0.02 0.07 0.29 -0.75 4.49 4.07 2gvdA1 SER 402 HB2 0.01 -0.09 0.03 -0.04 3.95 3.86 2gvdA1 SER 402 HB3 -0.01 0.28 0.06 -0.04 3.93 4.21 2gvdA1 LEU 403 H -0.14 0.29 -0.17 -0.55 8.37 7.80 2gvdA1 LEU 403 HA -0.09 0.16 0.76 -0.75 4.35 4.42 2gvdA1 LEU 403 HB2 -0.12 -0.12 0.17 -0.04 1.64 1.53 2gvdA1 LEU 403 HB3 -0.09 0.05 0.11 -0.04 1.64 1.68 2gvdA1 LEU 403 HG -0.48 0.03 -0.10 -0.04 1.64 1.05 2gvdA1 LEU 403 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.80 2gvdA1 LEU 403 HD23 -0.12 -0.02 0.10 -0.04 0.89 0.82 2gvdA1 ALA 404 H -0.27 0.36 -0.17 -0.55 8.40 7.77 2gvdA1 ALA 404 HA -0.27 0.01 0.37 -0.75 4.34 3.70 2gvdA1 ALA 404 HB3 -0.24 -0.01 0.06 -0.04 1.41 1.18 2gvdA1 SER 405 H -0.09 0.27 -0.65 -0.55 8.46 7.45 2gvdA1 SER 405 HA -0.04 0.11 0.68 -0.75 4.49 4.48 2gvdA1 SER 405 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.94 2gvdA1 SER 405 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.83 2gvdA1 GLN 406 H -0.08 0.36 -0.37 -0.55 8.47 7.83 2gvdA1 GLN 406 HA -0.04 0.15 0.90 -0.75 4.36 4.63 2gvdA1 GLN 406 HB2 -0.06 -0.04 0.26 -0.04 2.15 2.26 2gvdA1 GLN 406 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 2gvdA1 GLN 406 HG2 -0.05 0.16 0.06 -0.04 2.40 2.53 2gvdA1 GLN 406 HG3 -0.04 -0.06 0.06 -0.04 2.39 2.31 2gvdA1 GLN 406 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 2gvdA1 GLN 406 HE22 -0.03 -0.02 -0.24 -0.04 7.69 7.35 2gvdA1 CYS 407 H -0.09 0.65 0.26 -0.55 8.50 8.78 2gvdA1 CYS 407 HA -0.04 0.07 0.60 -0.75 4.58 4.45 2gvdA1 CYS 407 HB2 -0.10 0.03 0.02 -0.04 2.97 2.87 2gvdA1 CYS 407 HB3 -0.06 -0.13 0.05 -0.04 2.97 2.80 2gvdA1 THR 408 H -0.03 0.06 0.20 -0.55 8.28 7.96 2gvdA1 THR 408 HA -0.02 0.24 0.49 -0.75 4.39 4.35 2gvdA1 THR 408 HB -0.01 0.00 0.17 -0.04 4.32 4.44 2gvdA1 THR 408 HG23 -0.02 0.06 0.10 -0.04 1.22 1.33 2gvdA1 ALA 409 H -0.01 0.22 0.18 -0.55 8.40 8.25 2gvdA1 ALA 409 HA -0.01 0.13 0.36 -0.75 4.34 4.08 2gvdA1 ALA 409 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2gvdA1 GLN 410 H -0.00 -0.02 -0.47 -0.55 8.47 7.43 2gvdA1 GLN 410 HA 0.01 0.18 0.73 -0.75 4.36 4.53 2gvdA1 GLN 410 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.12 2gvdA1 GLN 410 HB3 0.00 0.06 -0.02 -0.04 2.02 2.02 2gvdA1 GLN 410 HG2 0.01 0.06 -0.08 -0.04 2.40 2.35 2gvdA1 GLN 410 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.26 2gvdA1 GLN 410 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 2gvdA1 GLN 410 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 2gvdA1 GLU 411 H -0.01 0.02 -0.04 -0.55 8.60 8.02 2gvdA1 GLU 411 HA -0.01 0.08 0.39 -0.75 4.29 3.99 2gvdA1 GLU 411 HB2 -0.03 -0.00 0.20 -0.04 2.09 2.22 2gvdA1 GLU 411 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 2gvdA1 GLU 411 HG2 -0.02 0.08 0.09 -0.04 2.34 2.45 2gvdA1 GLU 411 HG3 -0.01 -0.07 0.13 -0.04 2.34 2.35 2gvdA1 LEU 412 H -0.02 0.54 -0.34 -0.55 8.37 8.00 2gvdA1 LEU 412 HA -0.01 0.03 0.35 -0.75 4.35 3.97 2gvdA1 LEU 412 HB2 0.02 0.09 0.00 -0.04 1.64 1.70 2gvdA1 LEU 412 HB3 0.07 -0.02 -0.07 -0.04 1.64 1.57 2gvdA1 LEU 412 HG -0.09 0.12 -0.19 -0.04 1.64 1.44 2gvdA1 LEU 412 HD13 -0.14 0.01 -0.02 -0.04 0.93 0.74 2gvdA1 LEU 412 HD23 -0.32 -0.01 -0.15 -0.04 0.89 0.37 2gvdA1 VAL 413 H 0.03 0.29 -0.19 -0.55 8.24 7.83 2gvdA1 VAL 413 HA 0.07 0.00 0.33 -0.75 4.13 3.77 2gvdA1 VAL 413 HB 0.02 0.11 0.11 -0.04 2.12 2.33 2gvdA1 VAL 413 HG13 0.04 -0.01 0.01 -0.04 0.97 0.96 2gvdA1 VAL 413 HG23 0.05 0.06 0.15 -0.04 0.95 1.16 2gvdA1 MET 414 H 0.01 0.38 -0.58 -0.55 8.47 7.72 2gvdA1 MET 414 HA -0.01 0.04 0.50 -0.75 4.52 4.29 2gvdA1 MET 414 HB2 -0.01 0.23 0.23 -0.04 2.15 2.56 2gvdA1 MET 414 HB3 -0.02 -0.03 -0.01 -0.04 2.03 1.93 2gvdA1 MET 414 HG2 -0.00 -0.02 -0.01 -0.04 2.63 2.56 2gvdA1 MET 414 HG3 -0.00 0.08 -0.05 -0.04 2.56 2.55 2gvdA1 MET 414 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 2gvdA1 THR 415 H -0.02 0.60 0.15 -0.55 8.28 8.46 2gvdA1 THR 415 HA -0.06 0.02 0.39 -0.75 4.39 3.99 2gvdA1 THR 415 HB 0.00 0.04 0.17 -0.04 4.32 4.50 2gvdA1 THR 415 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 2gvdA1 LEU 416 H -0.01 0.97 -0.06 -0.55 8.37 8.73 2gvdA1 LEU 416 HA -0.38 -0.02 0.33 -0.75 4.35 3.53 2gvdA1 LEU 416 HB2 0.09 0.04 -0.03 -0.04 1.64 1.71 2gvdA1 LEU 416 HB3 0.03 0.08 0.07 -0.04 1.64 1.78 2gvdA1 LEU 416 HG 0.23 -0.02 -0.09 -0.04 1.64 1.71 2gvdA1 LEU 416 HD13 -0.21 0.04 -0.02 -0.04 0.93 0.70 2gvdA1 LEU 416 HD23 0.13 0.00 -0.05 -0.04 0.89 0.93 2gvdA1 ASN 417 H -0.03 0.55 -0.23 -0.55 8.53 8.27 2gvdA1 ASN 417 HA 0.05 -0.03 0.42 -0.75 4.76 4.45 2gvdA1 ASN 417 HB2 0.03 0.02 0.16 -0.04 2.88 3.04 2gvdA1 ASN 417 HB3 -0.01 0.11 0.21 -0.04 2.79 3.06 2gvdA1 ASN 417 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 2gvdA1 ASN 417 HD22 0.03 -0.00 0.02 -0.04 7.74 7.75 2gvdA1 GLU 418 H -0.09 0.67 -0.19 -0.55 8.60 8.44 2gvdA1 GLU 418 HA -0.06 -0.02 0.45 -0.75 4.29 3.91 2gvdA1 GLU 418 HB2 -0.05 0.00 0.06 -0.04 2.09 2.06 2gvdA1 GLU 418 HB3 -0.09 0.09 0.23 -0.04 1.99 2.17 2gvdA1 GLU 418 HG2 -0.04 -0.03 -0.03 -0.04 2.34 2.19 2gvdA1 GLU 418 HG3 -0.06 0.01 -0.20 -0.04 2.34 2.04 2gvdA1 LEU 419 H -0.31 0.80 -0.02 -0.55 8.37 8.30 2gvdA1 LEU 419 HA -0.27 0.07 0.39 -0.75 4.35 3.79 2gvdA1 LEU 419 HB2 -0.43 0.06 0.08 -0.04 1.64 1.31 2gvdA1 LEU 419 HB3 -1.02 0.01 0.18 -0.04 1.64 0.77 2gvdA1 LEU 419 HG -1.73 -0.07 -0.30 -0.04 1.64 -0.50 2gvdA1 LEU 419 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.64 2gvdA1 LEU 419 HD23 -0.57 -0.01 -0.10 -0.04 0.89 0.17 2gvdA1 PHE 420 H -0.93 0.51 0.01 -0.55 8.34 7.39 2gvdA1 PHE 420 HA -0.95 -0.05 0.28 -0.75 4.62 3.15 2gvdA1 PHE 420 HB2 -0.21 0.12 0.02 -0.04 3.15 3.04 2gvdA1 PHE 420 HB3 -0.30 -0.08 -0.00 -0.04 3.06 2.64 2gvdA1 PHE 420 HD2 -0.60 -0.03 -0.09 -0.04 7.28 6.51 2gvdA1 PHE 420 HE2 -0.14 0.03 -0.14 -0.04 7.38 7.10 2gvdA1 PHE 420 HZ -0.15 -0.07 -0.18 -0.04 7.32 6.88 2gvdA1 ALA 421 H -0.09 0.36 -0.76 -0.55 8.40 7.37 2gvdA1 ALA 421 HA 0.03 -0.04 0.37 -0.75 4.34 3.95 2gvdA1 ALA 421 HB3 -0.01 0.12 0.14 -0.04 1.41 1.62 2gvdA1 ARG 422 H 0.00 0.54 -0.00 -0.55 8.46 8.45 2gvdA1 ARG 422 HA 0.06 -0.01 0.41 -0.75 4.34 4.04 2gvdA1 ARG 422 HB2 0.05 0.04 0.16 -0.04 1.90 2.11 2gvdA1 ARG 422 HB3 0.19 0.14 0.13 -0.04 1.80 2.22 2gvdA1 ARG 422 HG2 0.09 0.02 -0.03 -0.04 1.67 1.71 2gvdA1 ARG 422 HG3 0.08 -0.10 -0.06 -0.04 1.67 1.55 2gvdA1 ARG 422 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 2gvdA1 ARG 422 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.19 2gvdA1 PHE 423 H 0.28 0.39 -0.36 -0.55 8.34 8.10 2gvdA1 PHE 423 HA -0.04 -0.01 0.34 -0.75 4.62 4.16 2gvdA1 PHE 423 HB2 -0.33 0.13 0.17 -0.04 3.15 3.07 2gvdA1 PHE 423 HB3 -0.50 -0.07 -0.11 -0.04 3.06 2.34 2gvdA1 PHE 423 HD2 -0.35 -0.05 -0.14 -0.04 7.28 6.71 2gvdA1 PHE 423 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.18 2gvdA1 PHE 423 HZ -0.03 0.01 -0.17 -0.04 7.32 7.09 2gvdA1 ASP 424 H 0.12 0.85 0.02 -0.55 8.40 8.84 2gvdA1 ASP 424 HA 0.19 -0.05 0.35 -0.75 4.63 4.37 2gvdA1 ASP 424 HB2 0.08 0.20 0.16 -0.04 2.71 3.12 2gvdA1 ASP 424 HB3 0.07 -0.03 -0.03 -0.04 2.70 2.67 2gvdA1 LYS 425 H 0.07 0.38 -0.46 -0.55 8.42 7.85 2gvdA1 LYS 425 HA 0.03 0.04 0.55 -0.75 4.32 4.18 2gvdA1 LYS 425 HB2 0.04 0.17 0.17 -0.04 1.87 2.21 2gvdA1 LYS 425 HB3 0.02 -0.05 0.00 -0.04 1.79 1.72 2gvdA1 LYS 425 HG2 0.02 -0.05 0.00 -0.04 1.46 1.39 2gvdA1 LYS 425 HG3 0.03 0.07 0.01 -0.04 1.46 1.53 2gvdA1 LYS 425 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 2gvdA1 LYS 425 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.58 2gvdA1 LYS 425 HE2 0.03 0.15 -0.35 -0.04 2.99 2.78 2gvdA1 LYS 425 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2gvdA1 LEU 426 H 0.04 0.69 0.09 -0.55 8.37 8.64 2gvdA1 LEU 426 HA -0.02 0.01 0.39 -0.75 4.35 3.97 2gvdA1 LEU 426 HB2 -0.05 0.07 0.12 -0.04 1.64 1.74 2gvdA1 LEU 426 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.43 2gvdA1 LEU 426 HG 0.01 0.22 0.03 -0.04 1.64 1.86 2gvdA1 LEU 426 HD13 -0.11 -0.03 -0.23 -0.04 0.93 0.53 2gvdA1 LEU 426 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.77 2gvdA1 ALA 427 H 0.05 0.71 -0.23 -0.55 8.40 8.37 2gvdA1 ALA 427 HA -0.00 -0.05 0.32 -0.75 4.34 3.85 2gvdA1 ALA 427 HB3 0.08 0.09 -0.02 -0.04 1.41 1.51 2gvdA1 ALA 428 H 0.01 0.38 -0.25 -0.55 8.40 7.99 2gvdA1 ALA 428 HA 0.00 0.03 0.44 -0.75 4.34 4.05 2gvdA1 ALA 428 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2gvdA1 GLU 429 H -0.05 0.35 -0.36 -0.55 8.60 7.99 2gvdA1 GLU 429 HA -0.15 0.05 0.54 -0.75 4.29 3.99 2gvdA1 GLU 429 HB2 -0.07 0.12 0.13 -0.04 2.09 2.23 2gvdA1 GLU 429 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.85 2gvdA1 GLU 429 HG2 -0.04 -0.06 -0.01 -0.04 2.34 2.19 2gvdA1 GLU 429 HG3 -0.03 0.37 0.07 -0.04 2.34 2.70 2gvdA1 ASN 430 H -0.11 0.46 -0.11 -0.55 8.53 8.22 2gvdA1 ASN 430 HA -0.17 0.10 0.64 -0.75 4.76 4.58 2gvdA1 ASN 430 HB2 -0.05 0.02 0.02 -0.04 2.88 2.83 2gvdA1 ASN 430 HB3 -0.02 -0.00 0.10 -0.04 2.79 2.82 2gvdA1 ASN 430 HD21 -0.04 -0.05 -0.12 -0.04 7.03 6.77 2gvdA1 ASN 430 HD22 -0.05 0.04 -0.19 -0.04 7.74 7.49 2gvdA1 HIS 431 H -0.24 0.19 -0.64 -0.55 8.41 7.17 2gvdA1 HIS 431 HA -0.01 0.07 0.24 -0.75 4.63 4.18 2gvdA1 HIS 431 HB2 0.00 0.10 0.10 -0.04 3.26 3.42 2gvdA1 HIS 431 HB3 -0.01 -0.10 0.15 -0.04 3.20 3.20 2gvdA1 HIS 431 HD2 0.00 -0.04 -0.17 -0.04 6.97 6.71 2gvdA1 HIS 431 HE1 -0.00 -0.03 -0.00 -0.04 7.75 7.66 2gvdA1 CYS 432 H 0.01 0.90 0.00 -0.55 8.50 8.86 2gvdA1 CYS 432 HA 0.01 0.08 0.76 -0.75 4.58 4.67 2gvdA1 CYS 432 HB2 -0.00 0.06 -0.25 -0.04 2.97 2.73 2gvdA1 CYS 432 HB3 -0.00 -0.08 -0.12 -0.04 2.97 2.74 2gvdA1 LEU 433 H -0.02 0.50 0.18 -0.55 8.37 8.47 2gvdA1 LEU 433 HA -0.02 0.11 0.72 -0.75 4.35 4.40 2gvdA1 LEU 433 HB2 -0.02 0.17 0.05 -0.04 1.64 1.80 2gvdA1 LEU 433 HB3 -0.01 0.00 0.15 -0.04 1.64 1.74 2gvdA1 LEU 433 HG 0.02 0.13 -0.33 -0.04 1.64 1.42 2gvdA1 LEU 433 HD13 -0.07 -0.03 0.02 -0.04 0.93 0.81 2gvdA1 LEU 433 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.62 2gvdA1 ARG 434 H -0.04 0.18 0.13 -0.55 8.46 8.18 2gvdA1 ARG 434 HA -0.25 -0.02 0.45 -0.75 4.34 3.76 2gvdA1 ARG 434 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 2gvdA1 ARG 434 HB3 -0.04 0.03 0.05 -0.04 1.80 1.81 2gvdA1 ARG 434 HG2 -0.36 -0.05 -0.14 -0.04 1.67 1.08 2gvdA1 ARG 434 HG3 0.14 0.00 -0.11 -0.04 1.67 1.66 2gvdA1 ARG 434 HD2 -0.26 0.10 -0.88 -0.04 3.22 2.14 2gvdA1 ARG 434 HD3 -0.24 -0.10 -0.37 -0.04 3.22 2.48 2gvdA1 ILE 435 H -0.53 0.30 0.31 -0.55 8.25 7.77 2gvdA1 ILE 435 HA -0.12 0.17 0.81 -0.75 4.18 4.28 2gvdA1 ILE 435 HB -1.32 0.12 0.31 -0.04 1.89 0.96 2gvdA1 ILE 435 HG12 -0.24 -0.00 -0.12 -0.04 1.49 1.09 2gvdA1 ILE 435 HG13 -0.34 0.01 0.13 -0.04 1.21 0.96 2gvdA1 ILE 435 HG23 -0.50 -0.02 -0.08 -0.04 0.93 0.29 2gvdA1 ILE 435 HD13 -0.27 -0.03 -0.23 -0.04 0.88 0.31 2gvdA1 LYS 436 H -1.02 0.28 0.28 -0.55 8.42 7.40 2gvdA1 LYS 436 HA -0.22 0.12 0.60 -0.75 4.32 4.07 2gvdA1 LYS 436 HB2 -0.23 0.22 -0.32 -0.04 1.87 1.50 2gvdA1 LYS 436 HB3 -0.15 -0.09 -0.06 -0.04 1.79 1.45 2gvdA1 LYS 436 HG2 -0.03 0.02 -0.18 -0.04 1.46 1.23 2gvdA1 LYS 436 HG3 -0.06 0.03 0.09 -0.04 1.46 1.48 2gvdA1 LYS 436 HD2 0.04 -0.08 -0.10 -0.04 1.69 1.52 2gvdA1 LYS 436 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2gvdA1 LYS 436 HE2 -0.01 0.00 -0.12 -0.04 2.99 2.82 2gvdA1 LYS 436 HE3 -0.10 0.08 -0.17 -0.04 2.99 2.75 2gvdA1 ILE 437 H -0.12 0.21 0.13 -0.55 8.25 7.92 2gvdA1 ILE 437 HA -0.18 0.22 1.01 -0.75 4.18 4.48 2gvdA1 ILE 437 HB -0.15 -0.01 0.15 -0.04 1.89 1.84 2gvdA1 ILE 437 HG12 -0.09 0.01 -0.07 -0.04 1.49 1.30 2gvdA1 ILE 437 HG13 -0.10 -0.06 -0.14 -0.04 1.21 0.86 2gvdA1 ILE 437 HG23 -0.56 -0.01 -0.19 -0.04 0.93 0.13 2gvdA1 ILE 437 HD13 -0.24 0.01 -0.06 -0.04 0.88 0.56 2gvdA1 LEU 438 H -0.02 0.80 0.19 -0.55 8.37 8.79 2gvdA1 LEU 438 HA 0.00 0.18 0.96 -0.75 4.35 4.74 2gvdA1 LEU 438 HB2 0.04 -0.05 0.21 -0.04 1.64 1.80 2gvdA1 LEU 438 HB3 0.03 -0.01 0.07 -0.04 1.64 1.68 2gvdA1 LEU 438 HG 0.16 0.04 -0.24 -0.04 1.64 1.56 2gvdA1 LEU 438 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2gvdA1 LEU 438 HD23 0.05 0.06 -0.25 -0.04 0.89 0.70 2gvdA1 GLY 439 H 0.01 0.25 -0.02 -0.55 8.43 8.12 2gvdA1 GLY 439 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 2gvdA1 GLY 439 HA3 0.01 0.01 0.49 -0.51 4.01 4.01 2gvdA1 ASP 440 H -0.06 0.19 0.30 -0.55 8.40 8.29 2gvdA1 ASP 440 HA 0.00 0.23 0.82 -0.75 4.63 4.92 2gvdA1 ASP 440 HB2 -0.56 -0.02 0.21 -0.04 2.71 2.30 2gvdA1 ASP 440 HB3 -0.92 -0.01 0.03 -0.04 2.70 1.76 2gvdA1 CYS 441 H 0.04 0.50 -0.19 -0.55 8.50 8.29 2gvdA1 CYS 441 HA 0.14 0.35 1.13 -0.75 4.58 5.44 2gvdA1 CYS 441 HB2 0.05 -0.06 0.09 -0.04 2.97 3.01 2gvdA1 CYS 441 HB3 0.06 -0.02 0.22 -0.04 2.97 3.19 2gvdA1 TYR 442 H 0.27 0.69 0.32 -0.55 8.29 9.01 2gvdA1 TYR 442 HA -0.10 0.17 0.99 -0.75 4.56 4.87 2gvdA1 TYR 442 HB2 -0.01 0.01 -0.23 -0.04 3.06 2.78 2gvdA1 TYR 442 HB3 0.30 -0.01 0.02 -0.04 2.98 3.24 2gvdA1 TYR 442 HD2 -0.16 -0.00 -0.16 -0.04 7.15 6.79 2gvdA1 TYR 442 HE2 -0.01 0.02 -0.19 -0.04 6.85 6.63 2gvdA1 TYR 443 H -0.54 0.35 0.22 -0.55 8.29 7.77 2gvdA1 TYR 443 HA -0.39 0.24 0.96 -0.75 4.56 4.61 2gvdA1 TYR 443 HB2 -1.10 0.15 0.03 -0.04 3.06 2.09 2gvdA1 TYR 443 HB3 -0.87 -0.10 -0.05 -0.04 2.98 1.92 2gvdA1 TYR 443 HD2 -0.57 -0.01 -0.09 -0.04 7.15 6.44 2gvdA1 TYR 443 HE2 -0.25 -0.03 -0.07 -0.04 6.85 6.47 2gvdA1 CYS 444 H -0.24 0.30 0.22 -0.55 8.50 8.24 2gvdA1 CYS 444 HA -0.36 0.13 1.03 -0.75 4.58 4.63 2gvdA1 CYS 444 HB2 -0.12 0.17 -0.52 -0.04 2.97 2.45 2gvdA1 CYS 444 HB3 -0.23 -0.09 -0.25 -0.04 2.97 2.36 2gvdA1 VAL 445 H -0.13 0.55 0.26 -0.55 8.24 8.37 2gvdA1 VAL 445 HA -0.07 0.20 1.16 -0.75 4.13 4.66 2gvdA1 VAL 445 HB -0.09 -0.07 -0.11 -0.04 2.12 1.80 2gvdA1 VAL 445 HG13 -0.06 0.00 -0.09 -0.04 0.97 0.77 2gvdA1 VAL 445 HG23 -0.05 0.04 -0.25 -0.04 0.95 0.64 2gvdA1 SER 446 H -0.02 0.62 0.37 -0.55 8.46 8.88 2gvdA1 SER 446 HA -0.01 0.22 1.04 -0.75 4.49 4.98 2gvdA1 SER 446 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 2gvdA1 SER 446 HB3 0.04 -0.10 0.20 -0.04 3.93 4.04 2gvdA1 GLY 447 H -0.02 0.31 0.24 -0.55 8.43 8.42 2gvdA1 GLY 447 HA2 -0.08 -0.05 0.42 -0.51 4.01 3.78 2gvdA1 GLY 447 HA3 -0.14 0.17 0.92 -0.51 4.01 4.45 2gvdA1 LEU 448 H -0.06 0.14 -0.01 -0.55 8.37 7.90 2gvdA1 LEU 448 HA -0.16 0.28 0.59 -0.75 4.35 4.30 2gvdA1 LEU 448 HB2 -0.02 0.02 -0.12 -0.04 1.64 1.47 2gvdA1 LEU 448 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 2gvdA1 LEU 448 HG -0.12 -0.05 -0.60 -0.04 1.64 0.82 2gvdA1 LEU 448 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 2gvdA1 LEU 448 HD23 -0.53 0.09 -0.05 -0.04 0.89 0.36 2gvdA1 PRO 449 HA -0.13 0.07 0.35 -0.51 4.44 4.22 2gvdA1 PRO 449 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.21 2gvdA1 PRO 449 HB3 -0.06 0.04 0.06 -0.04 2.02 2.01 2gvdA1 PRO 449 HG2 -0.05 -0.10 0.14 -0.04 2.03 1.98 2gvdA1 PRO 449 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 2gvdA1 PRO 449 HD2 -0.05 0.15 0.37 -0.04 3.68 4.11 2gvdA1 PRO 449 HD3 -0.07 0.10 0.11 -0.04 3.65 3.76 2gvdA1 GLU 450 H -0.06 0.16 -0.03 -0.55 8.60 8.13 2gvdA1 GLU 450 HA -0.05 0.01 0.47 -0.75 4.29 3.97 2gvdA1 GLU 450 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 2gvdA1 GLU 450 HB3 -0.05 0.05 -0.03 -0.04 1.99 1.93 2gvdA1 GLU 450 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2gvdA1 GLU 450 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.28 2gvdA1 ALA 451 H -0.06 0.06 0.20 -0.55 8.40 8.06 2gvdA1 ALA 451 HA -0.11 0.21 0.41 -0.75 4.34 4.10 2gvdA1 ALA 451 HB3 -0.06 -0.01 0.12 -0.04 1.41 1.43 2gvdA1 ARG 452 H -0.11 0.26 0.27 -0.55 8.46 8.34 2gvdA1 ARG 452 HA -0.03 0.17 0.83 -0.75 4.34 4.56 2gvdA1 ARG 452 HB2 -0.05 0.23 -0.07 -0.04 1.90 1.97 2gvdA1 ARG 452 HB3 -0.01 -0.06 0.15 -0.04 1.80 1.84 2gvdA1 ARG 452 HG2 0.05 -0.87 -0.15 -0.04 1.67 0.66 2gvdA1 ARG 452 HG3 -0.03 0.11 0.06 -0.04 1.67 1.77 2gvdA1 ARG 452 HD2 0.02 0.05 -0.04 -0.04 3.22 3.20 2gvdA1 ARG 452 HD3 0.02 -0.02 -0.15 -0.04 3.22 3.04 2gvdA1 ALA 453 H 0.02 0.26 0.14 -0.55 8.40 8.27 2gvdA1 ALA 453 HA 0.18 0.16 0.64 -0.75 4.34 4.57 2gvdA1 ALA 453 HB3 0.07 0.03 0.13 -0.04 1.41 1.60 2gvdA1 ASP 454 H 0.10 0.04 -0.52 -0.55 8.40 7.47 2gvdA1 ASP 454 HA 0.01 0.25 0.80 -0.75 4.63 4.94 2gvdA1 ASP 454 HB2 -0.03 0.03 -0.03 -0.04 2.71 2.64 2gvdA1 ASP 454 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 2gvdA1 HIS 455 H 0.41 0.36 -0.26 -0.55 8.41 8.37 2gvdA1 HIS 455 HA -0.02 0.06 0.29 -0.75 4.63 4.20 2gvdA1 HIS 455 HB2 -0.10 -0.13 -0.06 -0.04 3.26 2.92 2gvdA1 HIS 455 HB3 -0.08 0.13 0.05 -0.04 3.20 3.25 2gvdA1 HIS 455 HD2 -0.34 -0.12 -0.65 -0.04 6.97 5.82 2gvdA1 HIS 455 HE1 -0.08 0.02 0.03 -0.04 7.75 7.68 2gvdA1 ALA 456 H -0.88 0.20 -0.37 -0.55 8.40 6.80 2gvdA1 ALA 456 HA -0.23 -0.03 0.25 -0.75 4.34 3.57 2gvdA1 ALA 456 HB3 -0.24 0.05 -0.19 -0.04 1.41 0.99 2gvdA1 HIS 457 H 0.25 0.25 -0.23 -0.55 8.41 8.13 2gvdA1 HIS 457 HA -0.15 0.01 0.40 -0.75 4.63 4.14 2gvdA1 HIS 457 HB2 0.01 0.12 0.08 -0.04 3.26 3.43 2gvdA1 HIS 457 HB3 0.06 -0.00 -0.00 -0.04 3.20 3.22 2gvdA1 HIS 457 HD2 0.26 0.01 -0.02 -0.04 6.97 7.17 2gvdA1 HIS 457 HE1 0.01 0.10 -0.03 -0.04 7.75 7.79 2gvdA1 CYS 458 H 0.08 0.47 -0.15 -0.55 8.50 8.34 2gvdA1 CYS 458 HA 0.06 0.09 0.35 -0.75 4.58 4.33 2gvdA1 CYS 458 HB2 0.04 -0.01 0.12 -0.04 2.97 3.09 2gvdA1 CYS 458 HB3 0.05 0.09 -0.12 -0.04 2.97 2.94 2gvdA1 CYS 459 H -0.03 0.44 -0.21 -0.55 8.50 8.15 2gvdA1 CYS 459 HA -0.02 0.04 0.36 -0.75 4.58 4.20 2gvdA1 CYS 459 HB2 -0.06 0.10 0.01 -0.04 2.97 2.98 2gvdA1 CYS 459 HB3 -0.03 -0.06 -0.14 -0.04 2.97 2.70 2gvdA1 VAL 460 H -0.12 0.41 -0.16 -0.55 8.24 7.82 2gvdA1 VAL 460 HA -0.12 -0.05 0.29 -0.75 4.13 3.49 2gvdA1 VAL 460 HB -0.37 0.11 0.12 -0.04 2.12 1.94 2gvdA1 VAL 460 HG13 -0.66 -0.02 -0.12 -0.04 0.97 0.13 2gvdA1 VAL 460 HG23 -0.37 0.09 0.00 -0.04 0.95 0.64 2gvdA1 GLU 461 H -0.03 0.92 -0.13 -0.55 8.60 8.81 2gvdA1 GLU 461 HA 0.05 -0.03 0.34 -0.75 4.29 3.90 2gvdA1 GLU 461 HB2 0.03 0.20 0.13 -0.04 2.09 2.41 2gvdA1 GLU 461 HB3 0.02 -0.05 -0.04 -0.04 1.99 1.88 2gvdA1 GLU 461 HG2 0.13 0.04 -0.01 -0.04 2.34 2.46 2gvdA1 GLU 461 HG3 0.09 -0.01 -0.07 -0.04 2.34 2.31 2gvdA1 MET 462 H -0.02 0.52 -0.30 -0.55 8.47 8.13 2gvdA1 MET 462 HA -0.06 -0.01 0.31 -0.75 4.52 4.01 2gvdA1 MET 462 HB2 -0.02 0.13 0.08 -0.04 2.15 2.29 2gvdA1 MET 462 HB3 -0.03 0.09 0.16 -0.04 2.03 2.21 2gvdA1 MET 462 HG2 -0.01 -0.05 -0.13 -0.04 2.63 2.41 2gvdA1 MET 462 HG3 -0.07 -0.06 -0.25 -0.04 2.56 2.14 2gvdA1 MET 462 HE3 -0.13 -0.01 -0.11 -0.04 2.10 1.80 2gvdA1 GLY 463 H -0.03 0.67 -0.03 -0.55 8.43 8.49 2gvdA1 GLY 463 HA2 -0.03 -0.07 0.26 -0.51 4.01 3.66 2gvdA1 GLY 463 HA3 -0.01 0.00 0.23 -0.51 4.01 3.73 2gvdA1 MET 464 H -0.01 0.50 -0.52 -0.55 8.47 7.89 2gvdA1 MET 464 HA 0.02 -0.00 0.37 -0.75 4.52 4.15 2gvdA1 MET 464 HB2 0.02 0.25 0.24 -0.04 2.15 2.63 2gvdA1 MET 464 HB3 0.04 -0.07 0.01 -0.04 2.03 1.96 2gvdA1 MET 464 HG2 0.03 0.45 -0.06 -0.04 2.63 3.01 2gvdA1 MET 464 HG3 0.13 -0.08 -0.07 -0.04 2.56 2.50 2gvdA1 MET 464 HE3 0.10 -0.00 -0.03 -0.04 2.10 2.13 2gvdA1 ASP 465 H -0.03 0.57 0.08 -0.55 8.40 8.47 2gvdA1 ASP 465 HA -0.02 0.00 0.44 -0.75 4.63 4.30 2gvdA1 ASP 465 HB2 -0.06 0.09 0.09 -0.04 2.71 2.78 2gvdA1 ASP 465 HB3 -0.05 -0.06 -0.00 -0.04 2.70 2.55 2gvdA1 MET 466 H -0.13 0.87 -0.16 -0.55 8.47 8.50 2gvdA1 MET 466 HA -0.47 -0.02 0.25 -0.75 4.52 3.52 2gvdA1 MET 466 HB2 -0.14 0.10 0.00 -0.04 2.15 2.07 2gvdA1 MET 466 HB3 -0.29 -0.10 -0.15 -0.04 2.03 1.45 2gvdA1 MET 466 HG2 -0.89 -0.07 -0.11 -0.04 2.63 1.52 2gvdA1 MET 466 HG3 -0.27 0.18 -0.19 -0.04 2.56 2.24 2gvdA1 MET 466 HE3 0.14 -0.00 -0.17 -0.04 2.10 2.03 2gvdA1 ILE 467 H -0.04 0.52 -0.32 -0.55 8.25 7.86 2gvdA1 ILE 467 HA 0.04 -0.07 0.38 -0.75 4.18 3.78 2gvdA1 ILE 467 HB 0.01 0.17 0.19 -0.04 1.89 2.22 2gvdA1 ILE 467 HG12 0.03 -0.19 0.06 -0.04 1.49 1.35 2gvdA1 ILE 467 HG13 0.00 0.43 0.15 -0.04 1.21 1.75 2gvdA1 ILE 467 HG23 0.03 -0.03 -0.04 -0.04 0.93 0.85 2gvdA1 ILE 467 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 2gvdA1 GLU 468 H 0.00 0.34 -0.02 -0.55 8.60 8.38 2gvdA1 GLU 468 HA 0.02 -0.00 0.42 -0.75 4.29 3.97 2gvdA1 GLU 468 HB2 0.01 0.12 0.13 -0.04 2.09 2.30 2gvdA1 GLU 468 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2gvdA1 GLU 468 HG2 0.01 -0.04 0.09 -0.04 2.34 2.36 2gvdA1 GLU 468 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 2gvdA1 ALA 469 H 0.03 0.37 -0.89 -0.55 8.40 7.36 2gvdA1 ALA 469 HA 0.07 0.05 0.58 -0.75 4.34 4.29 2gvdA1 ALA 469 HB3 0.20 0.09 0.05 -0.04 1.41 1.70 2gvdA1 ILE 470 H 0.10 0.64 0.06 -0.55 8.25 8.50 2gvdA1 ILE 470 HA 0.04 0.12 0.71 -0.75 4.18 4.30 2gvdA1 ILE 470 HB 0.18 -0.02 -0.04 -0.04 1.89 1.96 2gvdA1 ILE 470 HG12 0.05 0.11 -0.10 -0.04 1.49 1.51 2gvdA1 ILE 470 HG13 0.02 -0.03 -0.04 -0.04 1.21 1.13 2gvdA1 ILE 470 HG23 0.08 0.07 0.01 -0.04 0.93 1.05 2gvdA1 ILE 470 HD13 0.08 -0.09 -0.39 -0.04 0.88 0.43 2gvdA1 SER 471 H 0.04 0.21 -0.28 -0.55 8.46 7.88 2gvdA1 SER 471 HA 0.03 0.19 0.61 -0.75 4.49 4.56 2gvdA1 SER 471 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 2gvdA1 SER 471 HB3 0.03 0.03 0.08 -0.04 3.93 4.03 2gvdA1 LEU 472 H 0.02 0.32 -0.21 -0.55 8.37 7.95 2gvdA1 LEU 472 HA 0.01 0.03 0.42 -0.75 4.35 4.05 2gvdA1 LEU 472 HB2 0.01 0.12 -0.02 -0.04 1.64 1.70 2gvdA1 LEU 472 HB3 0.00 -0.04 0.13 -0.04 1.64 1.70 2gvdA1 LEU 472 HG 0.02 0.27 0.17 -0.04 1.64 2.05 2gvdA1 LEU 472 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2gvdA1 LEU 472 HD23 0.01 -0.03 0.01 -0.04 0.89 0.85 2gvdA1 VAL 473 H 0.01 0.20 -1.19 -0.55 8.24 6.71 2gvdA1 VAL 473 HA -0.01 0.02 0.48 -0.75 4.13 3.86 2gvdA1 VAL 473 HB 0.01 0.33 0.02 -0.04 2.12 2.43 2gvdA1 VAL 473 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 2gvdA1 VAL 473 HG23 -0.02 -0.05 -0.05 -0.04 0.95 0.79 2gvdA1 ARG 474 H 0.01 0.55 -0.12 -0.55 8.46 8.34 2gvdA1 ARG 474 HA 0.00 0.43 0.57 -0.75 4.34 4.58 2gvdA1 ARG 474 HB2 0.01 0.16 0.22 -0.04 1.90 2.25 2gvdA1 ARG 474 HB3 0.00 -0.08 0.06 -0.04 1.80 1.75 2gvdA1 ARG 474 HG2 0.01 -0.17 0.19 -0.04 1.67 1.66 2gvdA1 ARG 474 HG3 0.02 0.14 0.17 -0.04 1.67 1.96 2gvdA1 ARG 474 HD2 0.01 0.04 0.10 -0.04 3.22 3.34 2gvdA1 ARG 474 HD3 0.01 -0.03 0.08 -0.04 3.22 3.24 2gvdA1 GLU 475 H 0.00 0.09 -0.18 -0.55 8.60 7.97 2gvdA1 GLU 475 HA -0.00 0.05 0.39 -0.75 4.29 3.98 2gvdA1 GLU 475 HB2 -0.00 0.07 0.10 -0.04 2.09 2.22 2gvdA1 GLU 475 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 2gvdA1 GLU 475 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 2gvdA1 GLU 475 HG3 0.00 0.02 0.10 -0.04 2.34 2.42 2gvdA1 MET 476 H -0.01 0.20 -0.18 -0.55 8.47 7.93 2gvdA1 MET 476 HA -0.01 0.18 0.81 -0.75 4.52 4.74 2gvdA1 MET 476 HB2 -0.01 0.03 0.02 -0.04 2.15 2.14 2gvdA1 MET 476 HB3 -0.01 -0.05 0.09 -0.04 2.03 2.01 2gvdA1 MET 476 HG2 -0.01 0.00 -0.07 -0.04 2.63 2.52 2gvdA1 MET 476 HG3 -0.01 -0.04 -0.06 -0.04 2.56 2.41 2gvdA1 MET 476 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07 2gvdA1 THR 477 H -0.01 0.33 -0.30 -0.55 8.28 7.74 2gvdA1 THR 477 HA -0.02 0.08 0.58 -0.75 4.39 4.28 2gvdA1 THR 477 HB -0.03 0.03 -0.09 -0.04 4.32 4.19 2gvdA1 THR 477 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.17 2gvdA1 GLY 478 H -0.04 -0.03 0.14 -0.55 8.43 7.95 2gvdA1 GLY 478 HA2 -0.03 -0.06 0.38 -0.51 4.01 3.79 2gvdA1 GLY 478 HA3 -0.04 -0.06 0.33 -0.51 4.01 3.73 2gvdA1 VAL 479 H -0.01 0.02 0.15 -0.55 8.24 7.85 2gvdA1 VAL 479 HA 0.00 0.20 0.78 -0.75 4.13 4.36 2gvdA1 VAL 479 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 2gvdA1 VAL 479 HG13 0.00 -0.04 0.14 -0.04 0.97 1.03 2gvdA1 VAL 479 HG23 -0.00 0.04 0.03 -0.04 0.95 0.97 2gvdA1 ASN 480 H 0.01 0.15 0.15 -0.55 8.53 8.30 2gvdA1 ASN 480 HA 0.02 -0.00 0.30 -0.75 4.76 4.32 2gvdA1 ASN 480 HB2 0.01 0.24 0.01 -0.04 2.88 3.10 2gvdA1 ASN 480 HB3 0.02 -0.03 0.19 -0.04 2.79 2.92 2gvdA1 ASN 480 HD21 0.00 0.00 -0.08 -0.04 7.03 6.92 2gvdA1 ASN 480 HD22 0.00 0.06 -0.20 -0.04 7.74 7.56 2gvdA1 VAL 481 H 0.02 0.06 -0.49 -0.55 8.24 7.28 2gvdA1 VAL 481 HA 0.06 0.25 0.73 -0.75 4.13 4.41 2gvdA1 VAL 481 HB 0.06 -0.06 -0.05 -0.04 2.12 2.03 2gvdA1 VAL 481 HG13 0.04 0.03 -0.22 -0.04 0.97 0.78 2gvdA1 VAL 481 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 2gvdA1 ASN 482 H 0.06 0.30 0.31 -0.55 8.53 8.65 2gvdA1 ASN 482 HA 0.05 0.19 0.78 -0.75 4.76 5.03 2gvdA1 ASN 482 HB2 0.04 0.02 0.02 -0.04 2.88 2.92 2gvdA1 ASN 482 HB3 0.04 -0.17 0.19 -0.04 2.79 2.81 2gvdA1 ASN 482 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.94 2gvdA1 ASN 482 HD22 0.04 -0.02 0.09 -0.04 7.74 7.80 2gvdA1 MET 483 H 0.06 0.15 0.22 -0.55 8.47 8.35 2gvdA1 MET 483 HA 0.10 0.33 0.95 -0.75 4.52 5.13 2gvdA1 MET 483 HB2 0.08 0.00 0.05 -0.04 2.15 2.24 2gvdA1 MET 483 HB3 0.12 -0.01 -0.07 -0.04 2.03 2.02 2gvdA1 MET 483 HG2 0.14 -0.03 -0.16 -0.04 2.63 2.54 2gvdA1 MET 483 HG3 0.21 0.05 -0.20 -0.04 2.56 2.58 2gvdA1 MET 483 HE3 0.43 -0.01 -0.23 -0.04 2.10 2.25 2gvdA1 ARG 484 H 0.09 0.17 0.23 -0.55 8.46 8.40 2gvdA1 ARG 484 HA 0.06 0.29 0.90 -0.75 4.34 4.84 2gvdA1 ARG 484 HB2 0.07 -0.05 0.17 -0.04 1.90 2.04 2gvdA1 ARG 484 HB3 0.06 0.22 0.11 -0.04 1.80 2.15 2gvdA1 ARG 484 HG2 0.03 0.01 -0.37 -0.04 1.67 1.30 2gvdA1 ARG 484 HG3 0.04 -0.09 -0.37 -0.04 1.67 1.21 2gvdA1 ARG 484 HD2 0.02 0.01 -0.12 -0.04 3.22 3.09 2gvdA1 ARG 484 HD3 0.04 -0.09 -0.10 -0.04 3.22 3.03 2gvdA1 VAL 485 H 0.07 0.39 0.15 -0.55 8.24 8.30 2gvdA1 VAL 485 HA 0.11 0.27 0.74 -0.75 4.13 4.50 2gvdA1 VAL 485 HB 0.06 -0.06 0.26 -0.04 2.12 2.35 2gvdA1 VAL 485 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 2gvdA1 VAL 485 HG23 0.05 0.02 -0.03 -0.04 0.95 0.94 2gvdA1 GLY 486 H 0.13 0.44 0.34 -0.55 8.43 8.80 2gvdA1 GLY 486 HA2 0.11 0.28 0.83 -0.51 4.01 4.72 2gvdA1 GLY 486 HA3 0.10 -0.00 0.31 -0.51 4.01 3.91 2gvdA1 ILE 487 H 0.06 0.61 0.20 -0.55 8.25 8.57 2gvdA1 ILE 487 HA 0.09 0.49 1.25 -0.75 4.18 5.25 2gvdA1 ILE 487 HB 0.01 -0.07 -0.02 -0.04 1.89 1.76 2gvdA1 ILE 487 HG12 0.03 0.01 -0.18 -0.04 1.49 1.31 2gvdA1 ILE 487 HG13 0.04 -0.06 -0.21 -0.04 1.21 0.93 2gvdA1 ILE 487 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 2gvdA1 ILE 487 HD13 -0.04 0.00 -0.31 -0.04 0.88 0.49 2gvdA1 HIS 488 H 0.11 0.62 0.44 -0.55 8.41 9.02 2gvdA1 HIS 488 HA 0.01 -0.11 0.78 -0.75 4.63 4.56 2gvdA1 HIS 488 HB2 -0.01 0.08 -0.15 -0.04 3.26 3.14 2gvdA1 HIS 488 HB3 0.02 0.06 0.03 -0.04 3.20 3.27 2gvdA1 HIS 488 HD2 0.02 0.21 0.02 -0.04 6.97 7.18 2gvdA1 HIS 488 HE1 0.06 -0.09 0.16 -0.04 7.75 7.83 2gvdA1 SER 489 H -0.84 0.05 0.22 -0.55 8.46 7.35 2gvdA1 SER 489 HA -0.20 0.41 1.13 -0.75 4.49 5.07 2gvdA1 SER 489 HB2 0.06 -0.14 -0.16 -0.04 3.95 3.67 2gvdA1 SER 489 HB3 -0.20 0.06 0.02 -0.04 3.93 3.77 2gvdA1 GLY 490 H -0.15 0.49 0.32 -0.55 8.43 8.55 2gvdA1 GLY 490 HA2 0.02 -0.00 0.36 -0.51 4.01 3.87 2gvdA1 GLY 490 HA3 -0.03 0.13 0.75 -0.51 4.01 4.36 2gvdA1 ARG 491 H 0.01 0.09 0.22 -0.55 8.46 8.23 2gvdA1 ARG 491 HA -0.04 0.16 0.83 -0.75 4.34 4.53 2gvdA1 ARG 491 HB2 -0.08 0.24 0.26 -0.04 1.90 2.29 2gvdA1 ARG 491 HB3 -0.02 -0.10 0.22 -0.04 1.80 1.86 2gvdA1 ARG 491 HG2 0.00 -0.08 0.13 -0.04 1.67 1.69 2gvdA1 ARG 491 HG3 -0.05 -0.05 -0.14 -0.04 1.67 1.39 2gvdA1 ARG 491 HD2 -0.12 0.07 0.00 -0.04 3.22 3.13 2gvdA1 ARG 491 HD3 -0.02 0.01 0.04 -0.04 3.22 3.20 2gvdA1 VAL 492 H -0.07 0.68 0.39 -0.55 8.24 8.69 2gvdA1 VAL 492 HA -0.04 0.05 0.62 -0.75 4.13 4.01 2gvdA1 VAL 492 HB 0.00 -0.09 -0.08 -0.04 2.12 1.91 2gvdA1 VAL 492 HG13 -0.00 -0.01 -0.50 -0.04 0.97 0.41 2gvdA1 VAL 492 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 2gvdA1 HIS 493 H 0.14 0.12 0.11 -0.55 8.41 8.24 2gvdA1 HIS 493 HA 0.08 0.26 0.94 -0.75 4.63 5.16 2gvdA1 HIS 493 HB2 0.26 0.19 0.29 -0.04 3.26 3.96 2gvdA1 HIS 493 HB3 0.22 0.03 -0.03 -0.04 3.20 3.38 2gvdA1 HIS 493 HD2 0.08 -0.02 -0.04 -0.04 6.97 6.95 2gvdA1 HIS 493 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 2gvdA1 CYS 494 H 0.21 0.47 0.21 -0.55 8.50 8.84 2gvdA1 CYS 494 HA -0.14 0.34 1.04 -0.75 4.58 5.06 2gvdA1 CYS 494 HB2 -0.36 0.04 0.06 -0.04 2.97 2.67 2gvdA1 CYS 494 HB3 0.01 -0.09 -0.05 -0.04 2.97 2.80 2gvdA1 GLY 495 H -0.25 0.42 0.33 -0.55 8.43 8.39 2gvdA1 GLY 495 HA2 0.32 -0.01 0.36 -0.51 4.01 4.16 2gvdA1 GLY 495 HA3 0.22 0.23 0.96 -0.51 4.01 4.92 2gvdA1 VAL 496 H -0.02 0.59 0.25 -0.55 8.24 8.50 2gvdA1 VAL 496 HA 0.19 0.12 0.71 -0.75 4.13 4.40 2gvdA1 VAL 496 HB -0.64 0.00 0.01 -0.04 2.12 1.46 2gvdA1 VAL 496 HG13 0.11 -0.02 -0.41 -0.04 0.97 0.61 2gvdA1 VAL 496 HG23 -1.31 0.02 -0.02 -0.04 0.95 -0.40 2gvdA1 LEU 497 H 0.00 0.13 0.14 -0.55 8.37 8.10 2gvdA1 LEU 497 HA -0.20 0.19 0.85 -0.75 4.35 4.43 2gvdA1 LEU 497 HB2 0.01 0.01 0.04 -0.04 1.64 1.66 2gvdA1 LEU 497 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.54 2gvdA1 LEU 497 HG -0.52 0.00 -0.08 -0.04 1.64 1.00 2gvdA1 LEU 497 HD13 -0.31 0.00 -0.00 -0.04 0.93 0.58 2gvdA1 LEU 497 HD23 -0.98 0.05 -0.39 -0.04 0.89 -0.47 2gvdA1 GLY 498 H 0.01 0.07 0.12 -0.55 8.43 8.08 2gvdA1 GLY 498 HA2 0.14 0.03 0.33 -0.51 4.01 3.99 2gvdA1 GLY 498 HA3 0.15 0.04 0.37 -0.51 4.01 4.06 2gvdA1 LEU 499 H 0.22 0.07 0.14 -0.55 8.37 8.25 2gvdA1 LEU 499 HA 0.89 0.23 0.70 -0.75 4.35 5.42 2gvdA1 LEU 499 HB2 0.08 0.01 0.18 -0.04 1.64 1.87 2gvdA1 LEU 499 HB3 0.24 0.09 -0.08 -0.04 1.64 1.85 2gvdA1 LEU 499 HG 0.16 -0.11 -0.04 -0.04 1.64 1.61 2gvdA1 LEU 499 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 2gvdA1 LEU 499 HD23 0.02 0.01 -0.04 -0.04 0.89 0.85 2gvdA1 ARG 500 H 0.26 0.22 0.06 -0.55 8.46 8.44 2gvdA1 ARG 500 HA -0.08 0.14 0.83 -0.75 4.34 4.48 2gvdA1 ARG 500 HB2 0.07 -0.05 0.05 -0.04 1.90 1.93 2gvdA1 ARG 500 HB3 0.03 0.04 -0.03 -0.04 1.80 1.80 2gvdA1 ARG 500 HG2 0.02 -0.03 -0.31 -0.04 1.67 1.31 2gvdA1 ARG 500 HG3 0.02 0.00 -0.04 -0.04 1.67 1.61 2gvdA1 ARG 500 HD2 -0.04 -0.05 0.10 -0.04 3.22 3.19 2gvdA1 ARG 500 HD3 -0.07 0.19 0.17 -0.04 3.22 3.47 2gvdA1 LYS 501 H -0.07 0.14 0.10 -0.55 8.42 8.03 2gvdA1 LYS 501 HA 0.01 0.02 0.35 -0.75 4.32 3.95 2gvdA1 LYS 501 HB2 0.07 0.06 -0.16 -0.04 1.87 1.80 2gvdA1 LYS 501 HB3 0.07 0.05 0.17 -0.04 1.79 2.03 2gvdA1 LYS 501 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 2gvdA1 LYS 501 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.34 2gvdA1 LYS 501 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2gvdA1 LYS 501 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 2gvdA1 LYS 501 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2gvdA1 LYS 501 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2gvdA1 TRP 502 H 0.09 -0.01 -0.16 -0.55 7.97 7.34 2gvdA1 TRP 502 HA 0.05 0.10 0.26 -0.75 4.62 4.27 2gvdA1 TRP 502 HB2 -0.01 -0.04 0.02 -0.04 3.23 3.16 2gvdA1 TRP 502 HB3 0.04 0.00 -0.10 -0.04 3.23 3.14 2gvdA1 TRP 502 HD1 0.01 0.02 -0.38 -0.04 7.22 6.83 2gvdA1 TRP 502 HE1 -0.03 0.08 -0.14 -0.04 10.20 10.07 2gvdA1 TRP 502 HE3 -0.11 -0.02 -0.06 -0.04 7.59 7.36 2gvdA1 TRP 502 HZ2 -0.25 0.04 0.01 -0.04 7.44 7.19 2gvdA1 TRP 502 HZ3 -0.43 -0.02 -0.02 -0.04 7.13 6.62 2gvdA1 TRP 502 HH2 -1.45 -0.00 -0.01 -0.04 7.19 5.69 2gvdA1 GLN 503 H 0.21 0.12 0.14 -0.55 8.47 8.38 2gvdA1 GLN 503 HA 0.15 0.13 0.86 -0.75 4.36 4.75 2gvdA1 GLN 503 HB2 0.12 -0.07 0.14 -0.04 2.15 2.30 2gvdA1 GLN 503 HB3 0.06 0.04 -0.01 -0.04 2.02 2.07 2gvdA1 GLN 503 HG2 0.11 0.18 -0.11 -0.04 2.40 2.53 2gvdA1 GLN 503 HG3 0.12 0.12 -0.11 -0.04 2.39 2.48 2gvdA1 GLN 503 HE21 0.03 -0.05 0.03 -0.04 6.97 6.94 2gvdA1 GLN 503 HE22 0.05 0.04 0.03 -0.04 7.69 7.77 2gvdA1 PHE 504 H 0.24 0.13 0.08 -0.55 8.34 8.23 2gvdA1 PHE 504 HA 0.01 0.26 0.53 -0.75 4.62 4.66 2gvdA1 PHE 504 HB2 0.00 -0.05 0.17 -0.04 3.15 3.23 2gvdA1 PHE 504 HB3 -0.07 0.10 0.26 -0.04 3.06 3.31 2gvdA1 PHE 504 HD2 -0.05 0.08 0.05 -0.04 7.28 7.31 2gvdA1 PHE 504 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.20 2gvdA1 PHE 504 HZ -0.01 -0.04 -0.08 -0.04 7.32 7.15 2gvdA1 ASP 505 H -0.33 0.45 0.49 -0.55 8.40 8.46 2gvdA1 ASP 505 HA -0.54 0.11 0.81 -0.75 4.63 4.26 2gvdA1 ASP 505 HB2 -0.19 0.21 -0.03 -0.04 2.71 2.67 2gvdA1 ASP 505 HB3 -1.11 -0.06 -0.01 -0.04 2.70 1.48 2gvdA1 VAL 506 H -0.78 0.16 0.16 -0.55 8.24 7.24 2gvdA1 VAL 506 HA -0.59 0.45 1.08 -0.75 4.13 4.31 2gvdA1 VAL 506 HB -0.17 -0.12 -0.09 -0.04 2.12 1.69 2gvdA1 VAL 506 HG13 -0.33 0.01 -0.26 -0.04 0.97 0.34 2gvdA1 VAL 506 HG23 -0.13 -0.01 -0.09 -0.04 0.95 0.68 2gvdA1 TRP 507 H 0.15 0.37 0.25 -0.55 7.97 8.19 2gvdA1 TRP 507 HA 0.03 0.09 0.80 -0.75 4.62 4.79 2gvdA1 TRP 507 HB2 0.05 0.03 0.06 -0.04 3.23 3.33 2gvdA1 TRP 507 HB3 0.03 -0.03 -0.04 -0.04 3.23 3.15 2gvdA1 TRP 507 HD1 0.00 -0.05 -0.03 -0.04 7.22 7.10 2gvdA1 TRP 507 HE1 -0.01 -0.01 -0.09 -0.04 10.20 10.05 2gvdA1 TRP 507 HE3 -0.02 0.17 -0.22 -0.04 7.59 7.48 2gvdA1 TRP 507 HZ2 -0.04 -0.00 -0.11 -0.04 7.44 7.25 2gvdA1 TRP 507 HZ3 -0.11 -0.06 -0.47 -0.04 7.13 6.45 2gvdA1 TRP 507 HH2 -0.11 0.01 -0.35 -0.04 7.19 6.70 2gvdA1 SER 508 H 0.15 0.29 0.12 -0.55 8.46 8.46 2gvdA1 SER 508 HA 0.17 0.13 0.41 -0.75 4.49 4.45 2gvdA1 SER 508 HB2 0.08 0.25 0.24 -0.04 3.95 4.48 2gvdA1 SER 508 HB3 0.07 -0.09 -0.11 -0.04 3.93 3.76 2gvdA1 ASN 509 H 0.10 0.28 0.16 -0.55 8.53 8.52 2gvdA1 ASN 509 HA 0.07 0.11 0.45 -0.75 4.76 4.63 2gvdA1 ASN 509 HB2 0.09 0.01 0.10 -0.04 2.88 3.04 2gvdA1 ASN 509 HB3 0.10 0.07 0.05 -0.04 2.79 2.96 2gvdA1 ASN 509 HD21 0.08 0.07 0.03 -0.04 7.03 7.16 2gvdA1 ASN 509 HD22 0.08 0.01 0.05 -0.04 7.74 7.84 2gvdA1 ASP 510 H 0.10 0.14 -0.23 -0.55 8.40 7.85 2gvdA1 ASP 510 HA 0.22 0.09 0.33 -0.75 4.63 4.52 2gvdA1 ASP 510 HB2 0.09 0.18 -0.07 -0.04 2.71 2.87 2gvdA1 ASP 510 HB3 0.15 0.04 -0.25 -0.04 2.70 2.60 2gvdA1 VAL 511 H 0.08 0.11 -0.45 -0.55 8.24 7.42 2gvdA1 VAL 511 HA 0.13 0.08 0.30 -0.75 4.13 3.89 2gvdA1 VAL 511 HB 0.02 0.07 0.02 -0.04 2.12 2.19 2gvdA1 VAL 511 HG13 0.10 0.02 -0.17 -0.04 0.97 0.87 2gvdA1 VAL 511 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.71 2gvdA1 THR 512 H -0.01 0.45 -0.09 -0.55 8.28 8.08 2gvdA1 THR 512 HA -0.24 0.04 0.33 -0.75 4.39 3.78 2gvdA1 THR 512 HB -0.04 0.15 0.14 -0.04 4.32 4.53 2gvdA1 THR 512 HG23 -0.13 -0.01 -0.05 -0.04 1.22 0.99 2gvdA1 LEU 513 H -0.08 0.44 -0.42 -0.55 8.37 7.77 2gvdA1 LEU 513 HA -0.28 0.00 0.37 -0.75 4.35 3.70 2gvdA1 LEU 513 HB2 -0.13 0.04 0.06 -0.04 1.64 1.56 2gvdA1 LEU 513 HB3 -0.24 0.16 0.12 -0.04 1.64 1.64 2gvdA1 LEU 513 HG -0.58 -0.02 -0.19 -0.04 1.64 0.81 2gvdA1 LEU 513 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.74 2gvdA1 LEU 513 HD23 -0.50 -0.01 -0.01 -0.04 0.89 0.33 2gvdA1 ALA 514 H -0.03 0.47 -0.17 -0.55 8.40 8.12 2gvdA1 ALA 514 HA 0.00 0.00 0.22 -0.75 4.34 3.81 2gvdA1 ALA 514 HB3 0.25 0.06 0.05 -0.04 1.41 1.73 2gvdA1 ASN 515 H -0.60 0.47 -0.34 -0.55 8.53 7.51 2gvdA1 ASN 515 HA -1.50 0.01 0.32 -0.75 4.76 2.85 2gvdA1 ASN 515 HB2 -1.10 0.00 0.05 -0.04 2.88 1.79 2gvdA1 ASN 515 HB3 -0.68 0.26 0.18 -0.04 2.79 2.52 2gvdA1 ASN 515 HD21 -0.44 -0.01 -0.06 -0.04 7.03 6.47 2gvdA1 ASN 515 HD22 -0.52 -0.01 -0.01 -0.04 7.74 7.16 2gvdA1 HIS 516 H -0.45 0.53 -0.05 -0.55 8.41 7.91 2gvdA1 HIS 516 HA -0.22 -0.01 0.38 -0.75 4.63 4.02 2gvdA1 HIS 516 HB2 -0.47 0.12 0.10 -0.04 3.26 2.97 2gvdA1 HIS 516 HB3 -0.20 -0.13 -0.03 -0.04 3.20 2.80 2gvdA1 HIS 516 HD2 -1.10 0.14 -0.10 -0.04 6.97 5.87 2gvdA1 HIS 516 HE1 -0.08 0.01 -0.02 -0.04 7.75 7.63 2gvdA1 MET 517 H -0.14 0.63 -0.37 -0.55 8.47 8.04 2gvdA1 MET 517 HA -0.01 -0.05 0.29 -0.75 4.52 3.99 2gvdA1 MET 517 HB2 -0.08 0.23 0.10 -0.04 2.15 2.36 2gvdA1 MET 517 HB3 -0.16 0.03 -0.10 -0.04 2.03 1.76 2gvdA1 MET 517 HG2 -0.16 0.22 -0.10 -0.04 2.63 2.55 2gvdA1 MET 517 HG3 -0.13 -0.09 -0.21 -0.04 2.56 2.08 2gvdA1 MET 517 HE3 -0.67 -0.00 -0.39 -0.04 2.10 0.99 2gvdA1 GLU 518 H -0.07 0.62 -0.09 -0.55 8.60 8.51 2gvdA1 GLU 518 HA 0.10 0.06 0.13 -0.75 4.29 3.82 2gvdA1 GLU 518 HB2 0.12 -0.07 0.15 -0.04 2.09 2.24 2gvdA1 GLU 518 HB3 -0.10 0.18 0.17 -0.04 1.99 2.19 2gvdA1 GLU 518 HG2 0.09 0.36 -0.04 -0.04 2.34 2.71 2gvdA1 GLU 518 HG3 0.17 -0.24 -0.48 -0.04 2.34 1.75 2gvdA1 ALA 519 H -0.08 0.40 -0.22 -0.55 8.40 7.95 2gvdA1 ALA 519 HA -0.01 -0.03 0.34 -0.75 4.34 3.89 2gvdA1 ALA 519 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.39 2gvdA1 GLY 520 H 0.08 0.68 -0.12 -0.55 8.43 8.51 2gvdA1 GLY 520 HA2 0.03 0.11 0.51 -0.51 4.01 4.15 2gvdA1 GLY 520 HA3 0.09 -0.19 0.33 -0.51 4.01 3.73 2gvdA1 GLY 521 H 0.03 0.35 -0.70 -0.55 8.43 7.56 2gvdA1 GLY 521 HA2 -0.34 0.07 0.70 -0.51 4.01 3.94 2gvdA1 GLY 521 HA3 0.02 0.06 0.26 -0.51 4.01 3.84 2gvdA1 LYS 522 H -0.05 0.20 0.10 -0.55 8.42 8.12 2gvdA1 LYS 522 HA -0.03 0.17 0.91 -0.75 4.32 4.61 2gvdA1 LYS 522 HB2 -0.04 -0.04 -0.00 -0.04 1.87 1.75 2gvdA1 LYS 522 HB3 -0.02 0.03 0.01 -0.04 1.79 1.76 2gvdA1 LYS 522 HG2 -0.06 0.05 -0.09 -0.04 1.46 1.32 2gvdA1 LYS 522 HG3 -0.13 0.01 -0.32 -0.04 1.46 0.97 2gvdA1 LYS 522 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.52 2gvdA1 LYS 522 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.54 2gvdA1 LYS 522 HE2 -0.04 -0.02 -0.07 -0.04 2.99 2.81 2gvdA1 LYS 522 HE3 -0.08 0.11 -0.08 -0.04 2.99 2.90 2gvdA1 ALA 523 H 0.00 0.11 0.11 -0.55 8.40 8.07 2gvdA1 ALA 523 HA 0.03 0.07 0.33 -0.75 4.34 4.01 2gvdA1 ALA 523 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 2gvdA1 GLY 524 H 0.04 0.11 0.25 -0.55 8.43 8.28 2gvdA1 GLY 524 HA2 0.03 -0.06 0.43 -0.51 4.01 3.90 2gvdA1 GLY 524 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 2gvdA1 ARG 525 H 0.03 0.40 -0.28 -0.55 8.46 8.06 2gvdA1 ARG 525 HA 0.03 0.17 0.91 -0.75 4.34 4.70 2gvdA1 ARG 525 HB2 0.01 0.02 -0.08 -0.04 1.90 1.81 2gvdA1 ARG 525 HB3 0.03 -0.06 0.04 -0.04 1.80 1.77 2gvdA1 ARG 525 HG2 0.02 0.36 -0.32 -0.04 1.67 1.69 2gvdA1 ARG 525 HG3 0.01 -0.09 -0.11 -0.04 1.67 1.43 2gvdA1 ARG 525 HD2 0.03 0.19 0.06 -0.04 3.22 3.46 2gvdA1 ARG 525 HD3 0.02 -0.08 -0.06 -0.04 3.22 3.07 2gvdA1 ILE 526 H 0.05 0.23 0.21 -0.55 8.25 8.19 2gvdA1 ILE 526 HA 0.07 0.16 0.98 -0.75 4.18 4.63 2gvdA1 ILE 526 HB 0.04 -0.07 0.17 -0.04 1.89 1.99 2gvdA1 ILE 526 HG12 0.00 0.03 -0.09 -0.04 1.49 1.39 2gvdA1 ILE 526 HG13 0.03 -0.00 -0.12 -0.04 1.21 1.07 2gvdA1 ILE 526 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 2gvdA1 ILE 526 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.60 2gvdA1 HIS 527 H 0.16 0.53 0.11 -0.55 8.41 8.66 2gvdA1 HIS 527 HA 0.06 0.30 1.07 -0.75 4.63 5.30 2gvdA1 HIS 527 HB2 0.04 -0.03 0.12 -0.04 3.26 3.35 2gvdA1 HIS 527 HB3 0.04 -0.04 0.26 -0.04 3.20 3.42 2gvdA1 HIS 527 HD2 0.06 0.37 0.19 -0.04 6.97 7.55 2gvdA1 HIS 527 HE1 0.01 -0.11 0.01 -0.04 7.75 7.62 2gvdA1 ILE 528 H 0.17 0.37 0.16 -0.55 8.25 8.40 2gvdA1 ILE 528 HA 0.01 0.45 1.13 -0.75 4.18 5.01 2gvdA1 ILE 528 HB 0.00 -0.13 -0.06 -0.04 1.89 1.67 2gvdA1 ILE 528 HG12 0.08 0.11 -0.26 -0.04 1.49 1.38 2gvdA1 ILE 528 HG13 -0.05 -0.01 -0.21 -0.04 1.21 0.90 2gvdA1 ILE 528 HG23 -0.02 0.00 -0.26 -0.04 0.93 0.61 2gvdA1 ILE 528 HD13 0.14 0.04 -0.22 -0.04 0.88 0.80 2gvdA1 THR 529 H 0.08 0.18 0.27 -0.55 8.28 8.26 2gvdA1 THR 529 HA 0.09 0.24 0.68 -0.75 4.39 4.65 2gvdA1 THR 529 HB 0.12 -0.11 0.32 -0.04 4.32 4.61 2gvdA1 THR 529 HG23 -0.11 0.09 0.03 -0.04 1.22 1.19 2gvdA1 LYS 530 H 0.17 0.18 0.28 -0.55 8.42 8.49 2gvdA1 LYS 530 HA 0.12 0.19 0.59 -0.75 4.32 4.47 2gvdA1 LYS 530 HB2 0.15 0.05 0.12 -0.04 1.87 2.14 2gvdA1 LYS 530 HB3 0.23 0.13 0.21 -0.04 1.79 2.32 2gvdA1 LYS 530 HG2 0.09 0.00 -0.18 -0.04 1.46 1.33 2gvdA1 LYS 530 HG3 0.09 0.08 0.07 -0.04 1.46 1.66 2gvdA1 LYS 530 HD2 0.10 0.08 0.20 -0.04 1.69 2.04 2gvdA1 LYS 530 HD3 0.16 -0.43 0.31 -0.04 1.68 1.68 2gvdA1 LYS 530 HE2 0.14 -0.02 0.08 -0.04 2.99 3.15 2gvdA1 LYS 530 HE3 0.09 0.11 0.08 -0.04 2.99 3.23 2gvdA1 ALA 531 H 0.17 0.06 0.08 -0.55 8.40 8.16 2gvdA1 ALA 531 HA 0.02 0.18 0.53 -0.75 4.34 4.31 2gvdA1 ALA 531 HB3 0.14 0.00 0.12 -0.04 1.41 1.63 2gvdA1 THR 532 H 0.10 0.05 -0.15 -0.55 8.28 7.72 2gvdA1 THR 532 HA 0.07 0.08 0.28 -0.75 4.39 4.07 2gvdA1 THR 532 HB 0.01 0.07 -0.09 -0.04 4.32 4.27 2gvdA1 THR 532 HG23 -0.08 0.03 -0.17 -0.04 1.22 0.96 2gvdA1 LEU 533 H -0.06 0.14 -0.77 -0.55 8.37 7.13 2gvdA1 LEU 533 HA -0.16 0.10 0.43 -0.75 4.35 3.97 2gvdA1 LEU 533 HB2 -0.39 0.12 -0.01 -0.04 1.64 1.32 2gvdA1 LEU 533 HB3 -0.29 0.14 0.03 -0.04 1.64 1.48 2gvdA1 LEU 533 HG -0.26 -0.01 -0.14 -0.04 1.64 1.19 2gvdA1 LEU 533 HD13 -0.23 -0.01 -0.02 -0.04 0.93 0.63 2gvdA1 LEU 533 HD23 -1.08 0.01 -0.07 -0.04 0.89 -0.30 2gvdA1 SER 534 H -0.08 0.29 -0.18 -0.55 8.46 7.94 2gvdA1 SER 534 HA -0.10 0.11 0.52 -0.75 4.49 4.27 2gvdA1 SER 534 HB2 -0.18 0.00 0.06 -0.04 3.95 3.80 2gvdA1 SER 534 HB3 -0.11 0.05 0.14 -0.04 3.93 3.96 2gvdA1 TYR 535 H 0.01 0.41 -0.10 -0.55 8.29 8.06 2gvdA1 TYR 535 HA -0.02 0.10 0.41 -0.75 4.56 4.31 2gvdA1 TYR 535 HB2 -0.13 0.02 0.01 -0.04 3.06 2.92 2gvdA1 TYR 535 HB3 -0.27 -0.07 0.01 -0.04 2.98 2.61 2gvdA1 TYR 535 HD2 0.05 0.05 -0.07 -0.04 7.15 7.14 2gvdA1 TYR 535 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80 2gvdA1 LEU 536 H -0.04 0.11 -1.02 -0.55 8.37 6.87 2gvdA1 LEU 536 HA -0.24 0.09 0.54 -0.75 4.35 3.99 2gvdA1 LEU 536 HB2 -0.22 0.22 0.04 -0.04 1.64 1.64 2gvdA1 LEU 536 HB3 -0.13 0.12 0.06 -0.04 1.64 1.66 2gvdA1 LEU 536 HG -0.07 -0.24 0.07 -0.04 1.64 1.35 2gvdA1 LEU 536 HD13 -0.92 0.03 -0.10 -0.04 0.93 -0.10 2gvdA1 LEU 536 HD23 -0.22 0.02 -0.08 -0.04 0.89 0.57 2gvdA1 ASN 537 H 0.01 0.42 -0.39 -0.55 8.53 8.02 2gvdA1 ASN 537 HA 0.01 0.06 0.29 -0.75 4.76 4.37 2gvdA1 ASN 537 HB2 0.15 0.09 -0.24 -0.04 2.88 2.85 2gvdA1 ASN 537 HB3 0.06 -0.01 0.17 -0.04 2.79 2.97 2gvdA1 ASN 537 HD21 0.09 -0.01 -0.03 -0.04 7.03 7.04 2gvdA1 ASN 537 HD22 0.17 -0.00 -0.16 -0.04 7.74 7.72 2gvdA1 GLY 538 H -0.03 0.14 -0.47 -0.55 8.43 7.53 2gvdA1 GLY 538 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 2gvdA1 GLY 538 HA3 -0.01 0.01 0.29 -0.51 4.01 3.80 2gvdA1 ASP 539 H 0.09 0.36 -0.20 -0.55 8.40 8.11 2gvdA1 ASP 539 HA 0.04 0.15 0.66 -0.75 4.63 4.72 2gvdA1 ASP 539 HB2 0.30 -0.02 0.04 -0.04 2.71 2.99 2gvdA1 ASP 539 HB3 0.09 -0.06 0.09 -0.04 2.70 2.78 2gvdA1 TYR 540 H 0.18 0.02 -0.18 -0.55 8.29 7.75 2gvdA1 TYR 540 HA -0.01 0.22 0.88 -0.75 4.56 4.90 2gvdA1 TYR 540 HB2 -0.07 -0.08 -0.05 -0.04 3.06 2.81 2gvdA1 TYR 540 HB3 -0.03 0.05 -0.10 -0.04 2.98 2.86 2gvdA1 TYR 540 HD2 -0.06 -0.03 -0.16 -0.04 7.15 6.87 2gvdA1 TYR 540 HE2 0.04 0.01 -0.09 -0.04 6.85 6.78 2gvdA1 GLU 541 H 0.05 0.19 0.12 -0.55 8.60 8.43 2gvdA1 GLU 541 HA 0.04 0.13 0.71 -0.75 4.29 4.42 2gvdA1 GLU 541 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2gvdA1 GLU 541 HB3 0.04 -0.05 0.20 -0.04 1.99 2.13 2gvdA1 GLU 541 HG2 0.02 -0.03 0.02 -0.04 2.34 2.32 2gvdA1 GLU 541 HG3 0.04 0.10 -0.06 -0.04 2.34 2.38 2gvdA1 VAL 542 H 0.06 0.17 0.15 -0.55 8.24 8.07 2gvdA1 VAL 542 HA 0.10 0.32 1.02 -0.75 4.13 4.82 2gvdA1 VAL 542 HB 0.22 -0.18 0.06 -0.04 2.12 2.18 2gvdA1 VAL 542 HG13 0.02 0.00 -0.36 -0.04 0.97 0.60 2gvdA1 VAL 542 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2gvdA1 GLU 543 H 0.19 0.07 0.30 -0.55 8.60 8.61 2gvdA1 GLU 543 HA 0.12 0.10 0.57 -0.75 4.29 4.33 2gvdA1 GLU 543 HB2 0.05 0.00 0.15 -0.04 2.09 2.25 2gvdA1 GLU 543 HB3 0.07 0.05 -0.17 -0.04 1.99 1.89 2gvdA1 GLU 543 HG2 0.07 0.08 -0.06 -0.04 2.34 2.39 2gvdA1 GLU 543 HG3 0.05 0.16 -0.28 -0.04 2.34 2.23 2gvdA1 PRO 544 HA -0.23 0.04 0.56 -0.51 4.44 4.30 2gvdA1 PRO 544 HB2 -0.04 0.06 0.05 -0.04 2.28 2.31 2gvdA1 PRO 544 HB3 -0.09 -0.03 0.11 -0.04 2.02 1.97 2gvdA1 PRO 544 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 2gvdA1 PRO 544 HG3 -0.04 0.03 0.11 -0.04 2.03 2.08 2gvdA1 PRO 544 HD2 0.02 0.14 0.20 -0.04 3.68 4.00 2gvdA1 PRO 544 HD3 0.05 0.13 0.22 -0.04 3.65 4.00 2gvdA1 GLY 545 H -0.18 0.37 0.33 -0.55 8.43 8.40 2gvdA1 GLY 545 HA2 -0.01 0.26 0.61 -0.51 4.01 4.36 2gvdA1 GLY 545 HA3 0.07 -0.04 -0.05 -0.51 4.01 3.48 2gvdA1 CYS 546 H -0.07 0.03 0.15 -0.55 8.50 8.06 2gvdA1 CYS 546 HA -0.03 -0.03 0.36 -0.75 4.58 4.12 2gvdA1 CYS 546 HB2 -0.03 0.32 -0.10 -0.04 2.97 3.11 2gvdA1 CYS 546 HB3 -0.02 -0.07 0.15 -0.04 2.97 2.99 2gvdA1 GLY 547 H 0.07 -0.01 -0.19 -0.55 8.43 7.75 2gvdA1 GLY 547 HA2 0.07 0.30 0.33 -0.51 4.01 4.20 2gvdA1 GLY 547 HA3 0.17 0.02 0.26 -0.51 4.01 3.96 2gvdA1 GLY 548 H 0.01 0.01 -0.46 -0.55 8.43 7.45 2gvdA1 GLY 548 HA2 0.02 0.02 0.13 -0.51 4.01 3.67 2gvdA1 GLY 548 HA3 0.00 0.05 0.18 -0.51 4.01 3.73 2gvdA1 GLU 549 H -0.00 0.22 -0.15 -0.55 8.60 8.12 2gvdA1 GLU 549 HA 0.00 0.07 0.44 -0.75 4.29 4.05 2gvdA1 GLU 549 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 2gvdA1 GLU 549 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 2gvdA1 GLU 549 HG2 -0.01 0.04 0.12 -0.04 2.34 2.45 2gvdA1 GLU 549 HG3 -0.01 0.10 -0.18 -0.04 2.34 2.21 2gvdA1 ARG 550 H 0.02 0.13 -0.94 -0.55 8.46 7.11 2gvdA1 ARG 550 HA 0.00 0.15 0.82 -0.75 4.34 4.56 2gvdA1 ARG 550 HB2 -0.02 0.05 -0.03 -0.04 1.90 1.86 2gvdA1 ARG 550 HB3 0.03 -0.02 0.21 -0.04 1.80 1.98 2gvdA1 ARG 550 HG2 -0.06 0.29 -0.16 -0.04 1.67 1.70 2gvdA1 ARG 550 HG3 0.00 -0.08 -0.04 -0.04 1.67 1.51 2gvdA1 ARG 550 HD2 -0.03 0.06 -0.05 -0.04 3.22 3.16 2gvdA1 ARG 550 HD3 -0.01 -0.05 0.05 -0.04 3.22 3.17 2gvdA1 ASN 551 H 0.05 0.72 0.27 -0.55 8.53 9.02 2gvdA1 ASN 551 HA 0.06 0.21 0.96 -0.75 4.76 5.23 2gvdA1 ASN 551 HB2 0.09 0.18 0.04 -0.04 2.88 3.14 2gvdA1 ASN 551 HB3 0.09 -0.06 0.18 -0.04 2.79 2.96 2gvdA1 ASN 551 HD21 0.22 0.03 0.03 -0.04 7.03 7.26 2gvdA1 ASN 551 HD22 0.12 0.11 -0.03 -0.04 7.74 7.90 2gvdA1 ALA 552 H 0.05 0.25 0.15 -0.55 8.40 8.31 2gvdA1 ALA 552 HA 0.02 0.18 0.44 -0.75 4.34 4.23 2gvdA1 ALA 552 HB3 0.03 0.03 0.11 -0.04 1.41 1.55 2gvdA1 TYR 553 H 0.08 0.04 -0.53 -0.55 8.29 7.34 2gvdA1 TYR 553 HA -0.08 0.19 0.70 -0.75 4.56 4.62 2gvdA1 TYR 553 HB2 -0.60 0.03 0.01 -0.04 3.06 2.46 2gvdA1 TYR 553 HB3 -0.47 0.00 0.02 -0.04 2.98 2.49 2gvdA1 TYR 553 HD2 -0.43 0.02 -0.25 -0.04 7.15 6.44 2gvdA1 TYR 553 HE2 -0.32 -0.00 -0.08 -0.04 6.85 6.40 2gvdA1 LEU 554 H 0.10 0.16 -0.08 -0.55 8.37 8.00 2gvdA1 LEU 554 HA 0.07 0.05 0.30 -0.75 4.35 4.01 2gvdA1 LEU 554 HB2 0.07 0.29 -0.26 -0.04 1.64 1.70 2gvdA1 LEU 554 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.52 2gvdA1 LEU 554 HG 0.09 -0.09 -0.04 -0.04 1.64 1.57 2gvdA1 LEU 554 HD13 0.17 0.05 -0.01 -0.04 0.93 1.10 2gvdA1 LEU 554 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.69 2gvdA1 LYS 555 H 0.02 0.09 -0.70 -0.55 8.42 7.29 2gvdA1 LYS 555 HA -0.00 0.05 0.64 -0.75 4.32 4.26 2gvdA1 LYS 555 HB2 0.01 0.34 0.16 -0.04 1.87 2.33 2gvdA1 LYS 555 HB3 -0.00 -0.05 0.12 -0.04 1.79 1.82 2gvdA1 LYS 555 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 2gvdA1 LYS 555 HG3 -0.02 -0.01 -0.23 -0.04 1.46 1.16 2gvdA1 LYS 555 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 2gvdA1 LYS 555 HD3 -0.00 0.03 -0.18 -0.04 1.68 1.48 2gvdA1 LYS 555 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.90 2gvdA1 LYS 555 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2gvdA1 GLU 556 H -0.03 0.41 -0.08 -0.55 8.60 8.36 2gvdA1 GLU 556 HA -0.09 0.03 0.36 -0.75 4.29 3.84 2gvdA1 GLU 556 HB2 -0.06 0.16 0.27 -0.04 2.09 2.42 2gvdA1 GLU 556 HB3 -0.06 -0.02 0.19 -0.04 1.99 2.05 2gvdA1 GLU 556 HG2 -0.34 -0.01 -0.08 -0.04 2.34 1.87 2gvdA1 GLU 556 HG3 -0.14 -0.02 0.10 -0.04 2.34 2.24 2gvdA1 HIS 557 H 0.02 0.34 -0.53 -0.55 8.41 7.70 2gvdA1 HIS 557 HA -0.14 0.18 0.73 -0.75 4.63 4.65 2gvdA1 HIS 557 HB2 -0.22 0.05 -0.04 -0.04 3.26 3.01 2gvdA1 HIS 557 HB3 -0.13 -0.05 0.06 -0.04 3.20 3.04 2gvdA1 HIS 557 HD2 -0.14 -0.03 -0.02 -0.04 6.97 6.73 2gvdA1 HIS 557 HE1 -0.65 -0.02 -0.04 -0.04 7.75 7.00 2gvdA1 SER 558 H -0.02 0.63 -0.41 -0.55 8.46 8.12 2gvdA1 SER 558 HA -0.01 0.03 0.34 -0.75 4.49 4.09 2gvdA1 SER 558 HB2 -0.01 0.11 -0.01 -0.04 3.95 4.00 2gvdA1 SER 558 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.93 2gvdA1 ILE 559 H 0.01 0.59 0.07 -0.55 8.25 8.38 2gvdA1 ILE 559 HA 0.02 0.16 1.00 -0.75 4.18 4.61 2gvdA1 ILE 559 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 2gvdA1 ILE 559 HG12 0.02 0.04 -0.15 -0.04 1.49 1.36 2gvdA1 ILE 559 HG13 0.04 0.02 -0.60 -0.04 1.21 0.63 2gvdA1 ILE 559 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2gvdA1 ILE 559 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 2gvdA1 GLU 560 H 0.04 0.16 0.18 -0.55 8.60 8.42 2gvdA1 GLU 560 HA -0.06 0.07 0.73 -0.75 4.29 4.28 2gvdA1 GLU 560 HB2 0.10 -0.07 0.19 -0.04 2.09 2.27 2gvdA1 GLU 560 HB3 -0.09 0.05 0.02 -0.04 1.99 1.93 2gvdA1 GLU 560 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 2gvdA1 GLU 560 HG3 0.02 0.04 -0.02 -0.04 2.34 2.33 2gvdA1 THR 561 H -0.12 0.05 0.27 -0.55 8.28 7.94 2gvdA1 THR 561 HA 0.12 0.23 1.04 -0.75 4.39 5.03 2gvdA1 THR 561 HB 0.22 0.24 0.08 -0.04 4.32 4.81 2gvdA1 THR 561 HG23 -0.00 0.03 -0.20 -0.04 1.22 1.01 2gvdA1 PHE 562 H 0.34 0.71 0.38 -0.55 8.34 9.20 2gvdA1 PHE 562 HA 0.07 0.24 0.94 -0.75 4.62 5.11 2gvdA1 PHE 562 HB2 0.04 -0.01 -0.04 -0.04 3.15 3.10 2gvdA1 PHE 562 HB3 0.04 -0.11 0.11 -0.04 3.06 3.07 2gvdA1 PHE 562 HD2 0.03 0.04 -0.27 -0.04 7.28 7.04 2gvdA1 PHE 562 HE2 0.02 -0.01 -0.19 -0.04 7.38 7.16 2gvdA1 PHE 562 HZ 0.02 -0.01 -0.10 -0.04 7.32 7.19 2gvdA1 LEU 563 H 0.23 0.11 0.25 -0.55 8.37 8.42 2gvdA1 LEU 563 HA 0.15 0.37 1.01 -0.75 4.35 5.13 2gvdA1 LEU 563 HB2 0.07 -0.03 -0.00 -0.04 1.64 1.64 2gvdA1 LEU 563 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 2gvdA1 LEU 563 HG 0.06 -0.14 -0.54 -0.04 1.64 0.98 2gvdA1 LEU 563 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 2gvdA1 LEU 563 HD23 -0.00 0.03 0.03 -0.04 0.89 0.91 2gvdA1 ILE 564 H 0.08 0.28 0.21 -0.55 8.25 8.27 2gvdA1 ILE 564 HA 0.09 0.01 0.42 -0.75 4.18 3.94 2gvdA1 ILE 564 HB 0.05 -0.07 0.18 -0.04 1.89 2.01 2gvdA1 ILE 564 HG12 0.01 -0.04 0.00 -0.04 1.49 1.42 2gvdA1 ILE 564 HG13 -0.08 -0.01 -0.03 -0.04 1.21 1.04 2gvdA1 ILE 564 HG23 0.17 0.06 -0.13 -0.04 0.93 0.99 2gvdA1 ILE 564 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 2gvdA1 LEU 565 H 0.09 0.84 0.45 -0.55 8.37 9.20 2gvdA1 LEU 565 HA 0.05 0.15 0.45 -0.75 4.35 4.24 2gvdA1 LEU 565 HB2 0.05 0.02 0.09 -0.04 1.64 1.77 2gvdA1 LEU 565 HB3 0.04 -0.04 0.05 -0.04 1.64 1.64 2gvdA1 LEU 565 HG 0.07 -0.01 -0.21 -0.04 1.64 1.45 2gvdA1 LEU 565 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 2gvdA1 LEU 565 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.75