============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 4 1.000 62.930 14.814 -9.706 -99.200 -91.000 HIS 7 0.900 70.065 9.264 -3.965 -99.200 -91.000 PHE 15 1.000 46.132 6.851 -5.867 -99.200 -91.000 PHE 19 1.000 60.385 4.317 -6.179 -99.200 -91.000 PHE 23 1.000 65.907 19.316 -10.339 -99.200 -91.000 PHE 29 1.000 69.007 13.567 -1.527 -99.200 -91.000 PHE 30 1.000 62.421 18.197 -4.238 -99.200 -91.000 TRP 60 1.040 52.136 26.193 -0.369 -99.200 -91.000 TRP6 60 1.020 54.126 25.084 -1.013 -99.200 -91.000 HIS 62 0.900 47.200 22.681 9.348 -99.200 -91.000 PHE 64 1.000 51.137 21.358 13.077 -99.200 -91.000 HIS 67 0.900 53.275 22.098 3.135 -99.200 -91.000 PHE 69 1.000 58.469 21.348 -2.329 -99.200 -91.000 PHE 72 1.000 57.871 14.058 -13.046 -99.200 -91.000 PHE 79 1.000 57.122 9.314 -12.215 -99.200 -91.000 PHE 80 1.000 50.197 12.163 -7.062 -99.200 -91.000 TYR 84 0.840 64.103 13.063 3.065 -99.200 -91.000 TYR 92 0.840 61.813 2.800 12.284 -99.200 -91.000 HIS 93 0.900 60.288 7.622 14.668 -99.200 -91.000 HIS 98 0.900 59.276 -2.159 23.250 -99.200 -91.000 PHE 100 1.000 55.748 7.914 20.059 -99.200 -91.000 PHE 107 1.000 54.718 19.051 19.859 -99.200 -91.000 TYR 108 0.840 55.109 13.072 18.221 -99.200 -91.000 PHE 118 1.000 43.752 23.469 6.028 -99.200 -91.000 HIS 120 0.900 37.507 16.371 10.178 -99.200 -91.000 TYR 126 0.840 44.013 11.138 6.279 -99.200 -91.000 HIS 141 0.900 56.855 21.543 15.301 -99.200 -91.000 PHE 147 1.000 46.960 14.598 2.659 -99.200 -91.000 PHE 162 1.000 33.847 -1.921 5.321 -99.200 -91.000 TYR 168 0.840 44.713 2.822 12.691 -99.200 -91.000 TYR 179 0.840 31.587 7.119 6.173 -99.200 -91.000 HIS 181 0.900 33.134 15.998 11.762 -99.200 -91.000 TRP 185 1.040 36.707 14.330 14.980 -99.200 -91.000 TRP6 185 1.020 38.753 15.347 15.605 -99.200 -91.000 TRP 186 1.040 36.686 4.090 16.060 -99.200 -91.000 TRP6 186 1.020 35.329 3.548 17.916 -99.200 -91.000 PHE 188 1.000 43.216 12.517 17.960 -99.200 -91.000 TYR 193 0.840 44.321 1.487 23.640 -99.200 -91.000 PHE 202 1.000 38.103 -0.782 19.883 -99.200 -91.000 HIS 203 0.900 43.964 -6.473 21.314 -99.200 -91.000 PHE 211 1.000 35.905 -5.395 9.988 -99.200 -91.000 HIS 212 0.900 32.151 -9.592 18.969 -99.200 -91.000 PHE 220 1.000 44.443 -3.523 30.394 -99.200 -91.000 TYR 221 0.840 40.558 2.881 28.282 -99.200 -91.000 TRP 224 1.040 51.000 1.481 32.594 -99.200 -91.000 TRP6 224 1.020 50.986 2.552 30.479 -99.200 -91.000 PHE 237 1.000 38.949 4.270 21.608 -99.200 -91.000 HIS 254 0.900 40.037 15.522 27.744 -99.200 -91.000 PHE 257 1.000 44.643 17.395 23.446 -99.200 -91.000 TRP 262 1.040 44.552 24.012 21.515 -99.200 -91.000 TRP6 262 1.020 44.782 21.834 20.625 -99.200 -91.000 PHE 276 1.000 45.618 8.307 -16.421 -99.200 -91.000 PHE 279 1.000 48.912 13.649 -12.281 -99.200 -91.000 PHE 280 1.000 50.330 21.911 -8.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xjdA1 ILE 377 HA 0.19 0.01 0.09 -0.75 4.18 3.72 1xjdA1 ILE 377 HB -0.10 0.00 -0.06 -0.04 1.89 1.69 1xjdA1 ILE 377 HG12 -0.13 -0.01 -0.11 -0.04 1.49 1.19 1xjdA1 ILE 377 HG13 -0.06 0.04 -0.14 -0.04 1.21 1.00 1xjdA1 ILE 377 HG23 0.07 0.00 -0.11 -0.04 0.93 0.85 1xjdA1 ILE 377 HD13 -0.66 -0.00 -0.10 -0.04 0.88 0.08 1xjdA1 GLU 378 H -0.01 0.25 0.09 -0.55 8.60 8.38 1xjdA1 GLU 378 HA -0.02 0.16 0.54 -0.75 4.29 4.22 1xjdA1 GLU 378 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 1xjdA1 GLU 378 HB3 -0.04 0.02 0.09 -0.04 1.99 2.01 1xjdA1 GLU 378 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1xjdA1 GLU 378 HG3 -0.02 0.03 0.04 -0.04 2.34 2.36 1xjdA1 ASP 379 H -0.08 0.13 -0.43 -0.55 8.40 7.48 1xjdA1 ASP 379 HA -0.24 0.11 0.52 -0.75 4.63 4.27 1xjdA1 ASP 379 HB2 -0.37 0.04 -0.07 -0.04 2.71 2.27 1xjdA1 ASP 379 HB3 -0.34 -0.06 0.08 -0.04 2.70 2.34 1xjdA1 PHE 380 H 0.07 0.40 -0.54 -0.55 8.34 7.71 1xjdA1 PHE 380 HA -0.02 0.27 1.05 -0.75 4.62 5.16 1xjdA1 PHE 380 HB2 -0.04 0.13 -0.07 -0.04 3.15 3.13 1xjdA1 PHE 380 HB3 0.00 -0.05 -0.18 -0.04 3.06 2.79 1xjdA1 PHE 380 HD2 0.07 -0.01 -0.40 -0.04 7.28 6.90 1xjdA1 PHE 380 HE2 -0.15 0.02 -0.18 -0.04 7.38 7.03 1xjdA1 PHE 380 HZ -0.25 0.03 -0.16 -0.04 7.32 6.90 1xjdA1 ILE 381 H 0.02 0.51 0.33 -0.55 8.25 8.56 1xjdA1 ILE 381 HA -0.12 0.18 0.83 -0.75 4.18 4.32 1xjdA1 ILE 381 HB -0.31 -0.07 0.17 -0.04 1.89 1.64 1xjdA1 ILE 381 HG12 -0.12 0.06 -0.04 -0.04 1.49 1.35 1xjdA1 ILE 381 HG13 -0.11 -0.02 -0.15 -0.04 1.21 0.88 1xjdA1 ILE 381 HG23 -0.50 -0.00 -0.18 -0.04 0.93 0.22 1xjdA1 ILE 381 HD13 -0.06 0.00 -0.03 -0.04 0.88 0.75 1xjdA1 LEU 382 H -0.13 0.22 0.03 -0.55 8.37 7.94 1xjdA1 LEU 382 HA -0.02 0.18 0.78 -0.75 4.35 4.53 1xjdA1 LEU 382 HB2 -0.17 0.01 0.15 -0.04 1.64 1.59 1xjdA1 LEU 382 HB3 -0.22 -0.01 -0.02 -0.04 1.64 1.35 1xjdA1 LEU 382 HG -0.14 0.07 -0.10 -0.04 1.64 1.42 1xjdA1 LEU 382 HD13 -0.57 -0.01 -0.08 -0.04 0.93 0.23 1xjdA1 LEU 382 HD23 -0.08 -0.00 -0.27 -0.04 0.89 0.49 1xjdA1 HIS 383 H 0.05 0.40 0.20 -0.55 8.41 8.51 1xjdA1 HIS 383 HA 0.06 0.04 0.39 -0.75 4.63 4.37 1xjdA1 HIS 383 HB2 0.13 0.04 0.11 -0.04 3.26 3.51 1xjdA1 HIS 383 HB3 0.12 -0.01 -0.01 -0.04 3.20 3.26 1xjdA1 HIS 383 HD2 -0.12 -0.00 -0.07 -0.04 6.97 6.74 1xjdA1 HIS 383 HE1 0.09 0.01 -0.04 -0.04 7.75 7.76 1xjdA1 LYS 384 H 0.23 0.28 0.12 -0.55 8.42 8.49 1xjdA1 LYS 384 HA 0.17 0.14 0.46 -0.75 4.32 4.34 1xjdA1 LYS 384 HB2 0.10 0.02 0.07 -0.04 1.87 2.02 1xjdA1 LYS 384 HB3 0.12 0.18 -0.09 -0.04 1.79 1.96 1xjdA1 LYS 384 HG2 0.15 -0.08 -0.15 -0.04 1.46 1.34 1xjdA1 LYS 384 HG3 0.11 -0.08 -0.25 -0.04 1.46 1.19 1xjdA1 LYS 384 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.59 1xjdA1 LYS 384 HD3 0.05 0.06 -0.10 -0.04 1.68 1.65 1xjdA1 LYS 384 HE2 0.08 0.06 -0.07 -0.04 2.99 3.01 1xjdA1 LYS 384 HE3 0.07 -0.03 -0.11 -0.04 2.99 2.88 1xjdA1 MET 385 H 0.13 0.21 0.14 -0.55 8.47 8.40 1xjdA1 MET 385 HA -0.07 0.13 0.91 -0.75 4.52 4.73 1xjdA1 MET 385 HB2 0.14 -0.01 0.06 -0.04 2.15 2.30 1xjdA1 MET 385 HB3 0.02 0.02 0.16 -0.04 2.03 2.18 1xjdA1 MET 385 HG2 -0.23 -0.03 -0.13 -0.04 2.63 2.20 1xjdA1 MET 385 HG3 -0.66 -0.01 0.01 -0.04 2.56 1.86 1xjdA1 MET 385 HE3 -0.14 0.02 -0.12 -0.04 2.10 1.82 1xjdA1 LEU 386 H -0.09 0.51 0.43 -0.55 8.37 8.67 1xjdA1 LEU 386 HA -0.00 0.08 0.54 -0.75 4.35 4.21 1xjdA1 LEU 386 HB2 -0.01 0.04 -0.05 -0.04 1.64 1.57 1xjdA1 LEU 386 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 1xjdA1 LEU 386 HG 0.07 -0.09 -0.13 -0.04 1.64 1.45 1xjdA1 LEU 386 HD13 0.13 -0.00 -0.17 -0.04 0.93 0.85 1xjdA1 LEU 386 HD23 0.08 0.01 -0.08 -0.04 0.89 0.85 1xjdA1 GLY 387 H -0.16 0.36 0.20 -0.55 8.43 8.28 1xjdA1 GLY 387 HA2 -0.07 0.06 0.23 -0.51 4.01 3.72 1xjdA1 GLY 387 HA3 -0.06 0.14 0.56 -0.51 4.01 4.14 1xjdA1 LYS 388 H -0.05 0.25 0.12 -0.55 8.42 8.18 1xjdA1 LYS 388 HA -0.08 0.13 1.02 -0.75 4.32 4.63 1xjdA1 LYS 388 HB2 -0.03 0.14 -0.06 -0.04 1.87 1.87 1xjdA1 LYS 388 HB3 -0.05 -0.06 -0.05 -0.04 1.79 1.59 1xjdA1 LYS 388 HG2 -0.03 -0.09 0.11 -0.04 1.46 1.41 1xjdA1 LYS 388 HG3 -0.03 0.05 0.08 -0.04 1.46 1.51 1xjdA1 LYS 388 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 1xjdA1 LYS 388 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1xjdA1 LYS 388 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1xjdA1 LYS 388 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1xjdA1 GLY 389 H -0.06 0.34 0.01 -0.55 8.43 8.18 1xjdA1 GLY 389 HA2 -0.09 0.18 0.71 -0.51 4.01 4.31 1xjdA1 GLY 389 HA3 -0.11 -0.05 0.24 -0.51 4.01 3.59 1xjdA1 SER 390 H -0.20 0.06 0.07 -0.55 8.46 7.84 1xjdA1 SER 390 HA -0.19 0.05 0.32 -0.75 4.49 3.92 1xjdA1 SER 390 HB2 -0.48 -0.11 0.13 -0.04 3.95 3.44 1xjdA1 SER 390 HB3 -0.92 0.09 -0.02 -0.04 3.93 3.04 1xjdA1 PHE 391 H -0.31 0.07 -0.16 -0.55 8.34 7.39 1xjdA1 PHE 391 HA -0.05 0.21 0.71 -0.75 4.62 4.74 1xjdA1 PHE 391 HB2 -0.05 -0.08 -0.03 -0.04 3.15 2.95 1xjdA1 PHE 391 HB3 -0.03 0.09 0.04 -0.04 3.06 3.11 1xjdA1 PHE 391 HD2 -0.06 0.05 -0.12 -0.04 7.28 7.10 1xjdA1 PHE 391 HE2 -0.07 -0.00 -0.11 -0.04 7.38 7.16 1xjdA1 PHE 391 HZ 0.05 0.18 -0.53 -0.04 7.32 6.98 1xjdA1 GLY 392 H 0.09 0.05 0.10 -0.55 8.43 8.13 1xjdA1 GLY 392 HA2 0.03 -0.11 0.54 -0.51 4.01 3.96 1xjdA1 GLY 392 HA3 0.06 0.17 0.40 -0.51 4.01 4.14 1xjdA1 LYS 393 H 0.05 0.22 0.33 -0.55 8.42 8.47 1xjdA1 LYS 393 HA -0.11 0.14 0.89 -0.75 4.32 4.48 1xjdA1 LYS 393 HB2 -0.08 -0.04 0.09 -0.04 1.87 1.80 1xjdA1 LYS 393 HB3 -0.44 0.05 0.10 -0.04 1.79 1.46 1xjdA1 LYS 393 HG2 0.03 -0.08 0.05 -0.04 1.46 1.42 1xjdA1 LYS 393 HG3 0.05 0.01 0.01 -0.04 1.46 1.49 1xjdA1 LYS 393 HD2 -0.08 0.03 -0.07 -0.04 1.69 1.52 1xjdA1 LYS 393 HD3 -0.04 0.03 -0.17 -0.04 1.68 1.46 1xjdA1 LYS 393 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.88 1xjdA1 LYS 393 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1xjdA1 VAL 394 H -0.28 0.80 0.45 -0.55 8.24 8.65 1xjdA1 VAL 394 HA -0.01 0.43 1.19 -0.75 4.13 4.99 1xjdA1 VAL 394 HB -0.08 -0.06 0.03 -0.04 2.12 1.97 1xjdA1 VAL 394 HG13 0.06 -0.01 -0.29 -0.04 0.97 0.68 1xjdA1 VAL 394 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 1xjdA1 PHE 395 H 0.23 0.75 0.39 -0.55 8.34 9.16 1xjdA1 PHE 395 HA 0.07 0.07 1.26 -0.75 4.62 5.26 1xjdA1 PHE 395 HB2 0.07 -0.03 0.00 -0.04 3.15 3.15 1xjdA1 PHE 395 HB3 0.06 0.09 -0.02 -0.04 3.06 3.15 1xjdA1 PHE 395 HD2 0.09 0.09 -0.22 -0.04 7.28 7.20 1xjdA1 PHE 395 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.31 1xjdA1 PHE 395 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.25 1xjdA1 LEU 396 H 0.21 0.59 0.33 -0.55 8.37 8.96 1xjdA1 LEU 396 HA 0.09 0.18 0.75 -0.75 4.35 4.62 1xjdA1 LEU 396 HB2 0.04 0.01 0.07 -0.04 1.64 1.73 1xjdA1 LEU 396 HB3 0.15 -0.10 0.23 -0.04 1.64 1.87 1xjdA1 LEU 396 HG 0.25 -0.04 -0.18 -0.04 1.64 1.63 1xjdA1 LEU 396 HD13 -0.51 0.04 -0.03 -0.04 0.93 0.39 1xjdA1 LEU 396 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.78 1xjdA1 ALA 397 H 0.16 0.88 0.43 -0.55 8.40 9.32 1xjdA1 ALA 397 HA 0.11 0.30 1.20 -0.75 4.34 5.19 1xjdA1 ALA 397 HB3 0.06 -0.02 -0.15 -0.04 1.41 1.26 1xjdA1 GLU 398 H -0.01 0.54 0.35 -0.55 8.60 8.94 1xjdA1 GLU 398 HA -0.41 0.33 0.94 -0.75 4.29 4.40 1xjdA1 GLU 398 HB2 -1.28 0.01 -0.06 -0.04 2.09 0.72 1xjdA1 GLU 398 HB3 -0.11 -0.07 0.13 -0.04 1.99 1.90 1xjdA1 GLU 398 HG2 -0.14 -0.05 -0.62 -0.04 2.34 1.49 1xjdA1 GLU 398 HG3 -0.48 0.08 -0.36 -0.04 2.34 1.54 1xjdA1 PHE 399 H 0.31 0.84 0.21 -0.55 8.34 9.15 1xjdA1 PHE 399 HA -0.35 0.19 0.67 -0.75 4.62 4.37 1xjdA1 PHE 399 HB2 0.34 0.06 0.04 -0.04 3.15 3.54 1xjdA1 PHE 399 HB3 0.16 -0.10 0.22 -0.04 3.06 3.30 1xjdA1 PHE 399 HD2 -0.68 -0.00 -0.05 -0.04 7.28 6.50 1xjdA1 PHE 399 HE2 -0.28 0.02 -0.06 -0.04 7.38 7.02 1xjdA1 PHE 399 HZ -0.17 0.02 -0.03 -0.04 7.32 7.10 1xjdA1 LYS 400 H -0.33 0.53 0.27 -0.55 8.42 8.34 1xjdA1 LYS 400 HA -0.17 -0.00 0.25 -0.75 4.32 3.65 1xjdA1 LYS 400 HB2 -0.40 0.01 0.11 -0.04 1.87 1.56 1xjdA1 LYS 400 HB3 -0.22 -0.01 -0.05 -0.04 1.79 1.48 1xjdA1 LYS 400 HG2 -0.13 -0.06 -0.06 -0.04 1.46 1.17 1xjdA1 LYS 400 HG3 -0.19 0.06 -0.19 -0.04 1.46 1.11 1xjdA1 LYS 400 HD2 -0.19 0.03 -0.04 -0.04 1.69 1.46 1xjdA1 LYS 400 HD3 -0.13 -0.06 -0.05 -0.04 1.68 1.39 1xjdA1 LYS 400 HE2 -0.10 -0.11 -0.14 -0.04 2.99 2.59 1xjdA1 LYS 400 HE3 -0.10 0.10 -0.46 -0.04 2.99 2.49 1xjdA1 LYS 401 H -0.92 0.12 -0.16 -0.55 8.42 6.91 1xjdA1 LYS 401 HA -0.21 0.11 0.45 -0.75 4.32 3.92 1xjdA1 LYS 401 HB2 -0.61 -0.01 0.03 -0.04 1.87 1.23 1xjdA1 LYS 401 HB3 -0.16 0.03 0.08 -0.04 1.79 1.70 1xjdA1 LYS 401 HG2 -0.20 0.02 0.02 -0.04 1.46 1.26 1xjdA1 LYS 401 HG3 -0.43 -0.04 0.03 -0.04 1.46 0.98 1xjdA1 LYS 401 HD2 -0.16 -0.00 0.00 -0.04 1.69 1.49 1xjdA1 LYS 401 HD3 -0.22 -0.00 0.00 -0.04 1.68 1.42 1xjdA1 LYS 401 HE2 -0.05 0.02 0.00 -0.04 2.99 2.92 1xjdA1 LYS 401 HE3 -0.07 0.00 0.01 -0.04 2.99 2.89 1xjdA1 THR 402 H -0.13 0.46 -0.16 -0.55 8.28 7.91 1xjdA1 THR 402 HA 0.04 0.28 1.07 -0.75 4.39 5.03 1xjdA1 THR 402 HB 0.15 0.01 0.11 -0.04 4.32 4.55 1xjdA1 THR 402 HG23 0.20 -0.01 -0.19 -0.04 1.22 1.19 1xjdA1 ASN 403 H 0.01 0.34 0.02 -0.55 8.53 8.35 1xjdA1 ASN 403 HA 0.08 -0.01 0.22 -0.75 4.76 4.29 1xjdA1 ASN 403 HB2 0.10 0.33 0.20 -0.04 2.88 3.47 1xjdA1 ASN 403 HB3 0.17 -0.07 0.17 -0.04 2.79 3.03 1xjdA1 ASN 403 HD21 0.04 -0.00 -0.05 -0.04 7.03 6.98 1xjdA1 ASN 403 HD22 0.09 -0.04 -0.01 -0.04 7.74 7.74 1xjdA1 GLN 404 H 0.17 0.00 -0.40 -0.55 8.47 7.70 1xjdA1 GLN 404 HA 0.13 0.12 0.59 -0.75 4.36 4.44 1xjdA1 GLN 404 HB2 0.27 -0.09 0.07 -0.04 2.15 2.35 1xjdA1 GLN 404 HB3 -0.23 0.08 -0.00 -0.04 2.02 1.82 1xjdA1 GLN 404 HG2 0.05 0.04 -0.01 -0.04 2.40 2.44 1xjdA1 GLN 404 HG3 0.14 0.04 -0.09 -0.04 2.39 2.43 1xjdA1 GLN 404 HE21 0.07 0.00 -0.02 -0.04 6.97 6.98 1xjdA1 GLN 404 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1xjdA1 PHE 405 H 0.18 0.15 0.23 -0.55 8.34 8.34 1xjdA1 PHE 405 HA 0.04 0.30 1.05 -0.75 4.62 5.25 1xjdA1 PHE 405 HB2 -0.05 -0.03 0.12 -0.04 3.15 3.15 1xjdA1 PHE 405 HB3 -0.29 -0.01 0.00 -0.04 3.06 2.73 1xjdA1 PHE 405 HD2 -0.12 0.03 -0.12 -0.04 7.28 7.03 1xjdA1 PHE 405 HE2 -0.34 0.03 -0.07 -0.04 7.38 6.97 1xjdA1 PHE 405 HZ -0.25 -0.01 -0.06 -0.04 7.32 6.95 1xjdA1 PHE 406 H 0.21 0.74 0.46 -0.55 8.34 9.20 1xjdA1 PHE 406 HA 0.32 0.09 0.80 -0.75 4.62 5.08 1xjdA1 PHE 406 HB2 0.13 -0.06 -0.09 -0.04 3.15 3.08 1xjdA1 PHE 406 HB3 0.23 0.12 0.03 -0.04 3.06 3.40 1xjdA1 PHE 406 HD2 0.37 0.05 -0.20 -0.04 7.28 7.46 1xjdA1 PHE 406 HE2 -0.38 -0.03 -0.12 -0.04 7.38 6.81 1xjdA1 PHE 406 HZ -0.20 -0.01 -0.09 -0.04 7.32 6.97 1xjdA1 ALA 407 H 0.44 0.73 0.09 -0.55 8.40 9.11 1xjdA1 ALA 407 HA 0.21 0.24 0.98 -0.75 4.34 5.01 1xjdA1 ALA 407 HB3 0.25 -0.01 -0.03 -0.04 1.41 1.57 1xjdA1 ILE 408 H 0.20 0.66 0.30 -0.55 8.25 8.86 1xjdA1 ILE 408 HA 0.19 0.46 1.27 -0.75 4.18 5.34 1xjdA1 ILE 408 HB 0.15 -0.06 0.06 -0.04 1.89 1.99 1xjdA1 ILE 408 HG12 -0.07 0.05 -0.15 -0.04 1.49 1.28 1xjdA1 ILE 408 HG13 -0.00 -0.05 -0.30 -0.04 1.21 0.82 1xjdA1 ILE 408 HG23 0.18 -0.00 -0.31 -0.04 0.93 0.76 1xjdA1 ILE 408 HD13 -0.78 -0.00 -0.19 -0.04 0.88 -0.13 1xjdA1 LYS 409 H 0.26 0.56 0.37 -0.55 8.42 9.06 1xjdA1 LYS 409 HA 0.13 0.25 0.86 -0.75 4.32 4.80 1xjdA1 LYS 409 HB2 0.04 -0.03 0.02 -0.04 1.87 1.86 1xjdA1 LYS 409 HB3 0.17 -0.08 0.20 -0.04 1.79 2.03 1xjdA1 LYS 409 HG2 0.06 -0.02 -0.28 -0.04 1.46 1.18 1xjdA1 LYS 409 HG3 0.00 0.08 -0.18 -0.04 1.46 1.32 1xjdA1 LYS 409 HD2 -0.20 -0.08 -0.14 -0.04 1.69 1.23 1xjdA1 LYS 409 HD3 -0.65 -0.04 -0.25 -0.04 1.68 0.70 1xjdA1 LYS 409 HE2 0.08 0.01 -0.07 -0.04 2.99 2.97 1xjdA1 LYS 409 HE3 -0.07 0.24 -0.06 -0.04 2.99 3.06 1xjdA1 ALA 410 H 0.20 0.91 0.39 -0.55 8.40 9.35 1xjdA1 ALA 410 HA -0.09 0.37 1.14 -0.75 4.34 5.01 1xjdA1 ALA 410 HB3 0.34 -0.03 0.02 -0.04 1.41 1.70 1xjdA1 LEU 411 H -0.37 0.69 0.41 -0.55 8.37 8.54 1xjdA1 LEU 411 HA -0.09 0.08 0.94 -0.75 4.35 4.52 1xjdA1 LEU 411 HB2 -0.27 -0.03 0.04 -0.04 1.64 1.33 1xjdA1 LEU 411 HB3 -0.27 -0.01 -0.11 -0.04 1.64 1.21 1xjdA1 LEU 411 HG 0.09 0.01 -0.59 -0.04 1.64 1.11 1xjdA1 LEU 411 HD13 0.07 0.01 -0.18 -0.04 0.93 0.79 1xjdA1 LEU 411 HD23 0.05 0.07 -0.50 -0.04 0.89 0.48 1xjdA1 LYS 412 H -0.12 0.18 0.15 -0.55 8.42 8.06 1xjdA1 LYS 412 HA -0.16 0.29 0.86 -0.75 4.32 4.55 1xjdA1 LYS 412 HB2 -0.07 -0.11 0.25 -0.04 1.87 1.90 1xjdA1 LYS 412 HB3 -0.06 0.05 0.14 -0.04 1.79 1.88 1xjdA1 LYS 412 HG2 -0.03 0.08 0.00 -0.04 1.46 1.47 1xjdA1 LYS 412 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.35 1xjdA1 LYS 412 HD2 -0.01 -0.04 0.07 -0.04 1.69 1.66 1xjdA1 LYS 412 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 1xjdA1 LYS 412 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1xjdA1 LYS 412 HE3 0.01 -0.04 0.06 -0.04 2.99 2.98 1xjdA1 LYS 413 H -0.24 0.45 0.16 -0.55 8.42 8.23 1xjdA1 LYS 413 HA -0.49 0.04 0.22 -0.75 4.32 3.34 1xjdA1 LYS 413 HB2 -0.07 0.02 0.00 -0.04 1.87 1.79 1xjdA1 LYS 413 HB3 0.09 0.04 -0.09 -0.04 1.79 1.78 1xjdA1 LYS 413 HG2 -0.82 0.02 -0.15 -0.04 1.46 0.47 1xjdA1 LYS 413 HG3 -0.33 -0.06 -0.39 -0.04 1.46 0.64 1xjdA1 LYS 413 HD2 -0.02 -0.00 -0.35 -0.04 1.69 1.28 1xjdA1 LYS 413 HD3 0.17 0.01 -0.14 -0.04 1.68 1.69 1xjdA1 LYS 413 HE2 -0.17 -0.01 -0.10 -0.04 2.99 2.67 1xjdA1 LYS 413 HE3 -0.15 0.05 -0.15 -0.04 2.99 2.71 1xjdA1 ASP 414 H -0.05 0.16 -0.24 -0.55 8.40 7.73 1xjdA1 ASP 414 HA 0.03 0.09 0.41 -0.75 4.63 4.41 1xjdA1 ASP 414 HB2 0.00 0.06 0.10 -0.04 2.71 2.83 1xjdA1 ASP 414 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.71 1xjdA1 VAL 415 H -0.05 0.27 -0.05 -0.55 8.24 7.86 1xjdA1 VAL 415 HA -0.01 0.12 0.70 -0.75 4.13 4.19 1xjdA1 VAL 415 HB -0.01 0.04 0.13 -0.04 2.12 2.24 1xjdA1 VAL 415 HG13 -0.02 0.00 0.05 -0.04 0.97 0.96 1xjdA1 VAL 415 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 1xjdA1 VAL 416 H -0.10 0.41 -0.27 -0.55 8.24 7.73 1xjdA1 VAL 416 HA -0.11 0.04 0.26 -0.75 4.13 3.56 1xjdA1 VAL 416 HB -0.22 0.20 0.05 -0.04 2.12 2.10 1xjdA1 VAL 416 HG13 -0.16 0.00 -0.33 -0.04 0.97 0.44 1xjdA1 VAL 416 HG23 -0.37 0.01 -0.19 -0.04 0.95 0.36 1xjdA1 LEU 417 H 0.04 0.39 -0.25 -0.55 8.37 8.00 1xjdA1 LEU 417 HA 0.06 0.03 0.52 -0.75 4.35 4.22 1xjdA1 LEU 417 HB2 0.06 0.08 0.13 -0.04 1.64 1.86 1xjdA1 LEU 417 HB3 0.02 0.01 -0.02 -0.04 1.64 1.62 1xjdA1 LEU 417 HG 0.45 0.02 -0.06 -0.04 1.64 2.01 1xjdA1 LEU 417 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 1xjdA1 LEU 417 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.68 1xjdA1 MET 418 H 0.01 0.35 -0.06 -0.55 8.47 8.22 1xjdA1 MET 418 HA 0.01 0.07 0.46 -0.75 4.52 4.30 1xjdA1 MET 418 HB2 0.00 0.01 0.21 -0.04 2.15 2.33 1xjdA1 MET 418 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 1xjdA1 MET 418 HG2 0.01 0.20 0.22 -0.04 2.63 3.02 1xjdA1 MET 418 HG3 0.00 -0.07 0.06 -0.04 2.56 2.51 1xjdA1 MET 418 HE3 0.00 -0.01 0.02 -0.04 2.10 2.08 1xjdA1 ASP 419 H 0.00 0.66 -0.13 -0.55 8.40 8.38 1xjdA1 ASP 419 HA 0.02 0.10 0.50 -0.75 4.63 4.49 1xjdA1 ASP 419 HB2 0.00 0.04 0.06 -0.04 2.71 2.77 1xjdA1 ASP 419 HB3 0.03 -0.02 0.13 -0.04 2.70 2.80 1xjdA1 ASP 420 H 0.01 0.19 -1.43 -0.55 8.40 6.63 1xjdA1 ASP 420 HA 0.02 0.01 0.35 -0.75 4.63 4.26 1xjdA1 ASP 420 HB2 0.02 -0.11 0.21 -0.04 2.71 2.78 1xjdA1 ASP 420 HB3 0.01 0.10 0.06 -0.04 2.70 2.83 1xjdA1 ASP 421 H 0.00 0.51 -0.25 -0.55 8.40 8.11 1xjdA1 ASP 421 HA 0.06 0.19 0.98 -0.75 4.63 5.11 1xjdA1 ASP 421 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.66 1xjdA1 ASP 421 HB3 0.14 -0.12 0.17 -0.04 2.70 2.86 1xjdA1 VAL 422 H 0.04 0.25 -0.30 -0.55 8.24 7.68 1xjdA1 VAL 422 HA 0.08 0.07 0.37 -0.75 4.13 3.90 1xjdA1 VAL 422 HB 0.04 0.02 0.03 -0.04 2.12 2.17 1xjdA1 VAL 422 HG13 0.17 0.01 -0.10 -0.04 0.97 1.01 1xjdA1 VAL 422 HG23 0.13 0.01 -0.08 -0.04 0.95 0.96 1xjdA1 GLU 423 H 0.06 0.18 -0.09 -0.55 8.60 8.21 1xjdA1 GLU 423 HA 0.09 0.12 0.46 -0.75 4.29 4.21 1xjdA1 GLU 423 HB2 0.05 0.04 0.06 -0.04 2.09 2.20 1xjdA1 GLU 423 HB3 0.06 0.04 0.07 -0.04 1.99 2.12 1xjdA1 GLU 423 HG2 0.05 0.05 -0.03 -0.04 2.34 2.37 1xjdA1 GLU 423 HG3 0.07 0.02 -0.23 -0.04 2.34 2.16 1xjdA1 CYS 424 H 0.12 0.09 -0.33 -0.55 8.50 7.83 1xjdA1 CYS 424 HA 0.18 0.13 0.44 -0.75 4.58 4.58 1xjdA1 CYS 424 HB2 0.34 0.10 0.11 -0.04 2.97 3.48 1xjdA1 CYS 424 HB3 0.47 0.06 0.09 -0.04 2.97 3.55 1xjdA1 THR 425 H 0.10 0.33 -0.48 -0.55 8.28 7.68 1xjdA1 THR 425 HA 0.67 0.02 0.44 -0.75 4.39 4.77 1xjdA1 THR 425 HB 0.10 -0.06 0.01 -0.04 4.32 4.33 1xjdA1 THR 425 HG23 -0.79 0.08 -0.01 -0.04 1.22 0.45 1xjdA1 MET 426 H 0.18 0.26 -0.21 -0.55 8.47 8.15 1xjdA1 MET 426 HA 0.23 0.07 0.44 -0.75 4.52 4.50 1xjdA1 MET 426 HB2 0.12 0.10 0.14 -0.04 2.15 2.46 1xjdA1 MET 426 HB3 0.11 -0.01 0.01 -0.04 2.03 2.10 1xjdA1 MET 426 HG2 0.14 0.21 0.08 -0.04 2.63 3.02 1xjdA1 MET 426 HG3 0.11 -0.02 -0.01 -0.04 2.56 2.60 1xjdA1 MET 426 HE3 0.12 0.01 -0.04 -0.04 2.10 2.15 1xjdA1 VAL 427 H 0.18 0.54 -0.21 -0.55 8.24 8.20 1xjdA1 VAL 427 HA 0.10 0.01 0.36 -0.75 4.13 3.84 1xjdA1 VAL 427 HB 0.14 0.17 0.16 -0.04 2.12 2.55 1xjdA1 VAL 427 HG13 0.09 0.04 -0.18 -0.04 0.97 0.87 1xjdA1 VAL 427 HG23 0.09 0.09 -0.01 -0.04 0.95 1.09 1xjdA1 GLU 428 H 0.25 0.45 -0.22 -0.55 8.60 8.53 1xjdA1 GLU 428 HA 0.19 0.01 0.14 -0.75 4.29 3.87 1xjdA1 GLU 428 HB2 0.03 -0.02 0.01 -0.04 2.09 2.08 1xjdA1 GLU 428 HB3 0.26 0.16 0.12 -0.04 1.99 2.49 1xjdA1 GLU 428 HG2 -0.10 0.10 -5.86 -0.04 2.34 -3.57 1xjdA1 GLU 428 HG3 0.14 -0.11 -0.50 -0.04 2.34 1.83 1xjdA1 LYS 429 H 0.36 0.47 -0.31 -0.55 8.42 8.39 1xjdA1 LYS 429 HA 0.25 -0.01 0.31 -0.75 4.32 4.11 1xjdA1 LYS 429 HB2 0.18 0.01 0.10 -0.04 1.87 2.12 1xjdA1 LYS 429 HB3 0.10 0.11 0.12 -0.04 1.79 2.09 1xjdA1 LYS 429 HG2 -0.28 -0.02 -0.26 -0.04 1.46 0.86 1xjdA1 LYS 429 HG3 -0.42 -0.03 0.01 -0.04 1.46 0.98 1xjdA1 LYS 429 HD2 -0.63 0.05 0.01 -0.04 1.69 1.09 1xjdA1 LYS 429 HD3 -0.11 -0.04 -0.02 -0.04 1.68 1.46 1xjdA1 LYS 429 HE2 -0.33 -0.08 -0.08 -0.04 2.99 2.47 1xjdA1 LYS 429 HE3 -0.64 0.01 -0.04 -0.04 2.99 2.29 1xjdA1 ARG 430 H 0.09 0.55 -0.30 -0.55 8.46 8.25 1xjdA1 ARG 430 HA -0.02 0.02 0.41 -0.75 4.34 3.99 1xjdA1 ARG 430 HB2 0.05 0.26 0.19 -0.04 1.90 2.36 1xjdA1 ARG 430 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 1xjdA1 ARG 430 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 1xjdA1 ARG 430 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 1xjdA1 ARG 430 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1xjdA1 ARG 430 HD3 0.04 0.03 -0.03 -0.04 3.22 3.21 1xjdA1 VAL 431 H 0.04 0.65 -0.04 -0.55 8.24 8.33 1xjdA1 VAL 431 HA -0.09 0.04 0.44 -0.75 4.13 3.76 1xjdA1 VAL 431 HB -0.06 0.01 0.05 -0.04 2.12 2.08 1xjdA1 VAL 431 HG13 -0.62 -0.02 -0.09 -0.04 0.97 0.20 1xjdA1 VAL 431 HG23 0.02 0.06 -0.04 -0.04 0.95 0.94 1xjdA1 LEU 432 H 0.05 0.66 -0.22 -0.55 8.37 8.31 1xjdA1 LEU 432 HA 0.04 0.07 0.39 -0.75 4.35 4.10 1xjdA1 LEU 432 HB2 0.13 0.15 0.08 -0.04 1.64 1.96 1xjdA1 LEU 432 HB3 0.17 -0.07 -0.06 -0.04 1.64 1.63 1xjdA1 LEU 432 HG 0.33 0.00 -0.06 -0.04 1.64 1.88 1xjdA1 LEU 432 HD13 0.27 -0.04 -0.07 -0.04 0.93 1.05 1xjdA1 LEU 432 HD23 0.36 -0.02 -0.10 -0.04 0.89 1.09 1xjdA1 SER 433 H -0.02 0.43 -0.31 -0.55 8.46 8.01 1xjdA1 SER 433 HA 0.07 0.03 0.45 -0.75 4.49 4.29 1xjdA1 SER 433 HB2 -0.02 0.13 0.16 -0.04 3.95 4.18 1xjdA1 SER 433 HB3 0.04 -0.07 0.02 -0.04 3.93 3.88 1xjdA1 LEU 434 H 0.02 0.44 -0.16 -0.55 8.37 8.12 1xjdA1 LEU 434 HA 0.11 0.01 0.45 -0.75 4.35 4.16 1xjdA1 LEU 434 HB2 0.01 0.01 0.12 -0.04 1.64 1.75 1xjdA1 LEU 434 HB3 -0.01 0.12 0.22 -0.04 1.64 1.93 1xjdA1 LEU 434 HG 0.26 -0.03 -0.26 -0.04 1.64 1.56 1xjdA1 LEU 434 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1xjdA1 LEU 434 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.68 1xjdA1 ALA 435 H 0.02 0.68 -0.10 -0.55 8.40 8.46 1xjdA1 ALA 435 HA 0.13 -0.09 0.27 -0.75 4.34 3.89 1xjdA1 ALA 435 HB3 0.05 0.02 -0.00 -0.04 1.41 1.43 1xjdA1 TRP 436 H 0.24 0.34 -0.70 -0.55 7.97 7.30 1xjdA1 TRP 436 HA -0.83 -0.02 0.35 -0.75 4.62 3.37 1xjdA1 TRP 436 HB2 -0.11 0.06 0.17 -0.04 3.23 3.31 1xjdA1 TRP 436 HB3 -0.09 0.05 0.08 -0.04 3.23 3.23 1xjdA1 TRP 436 HD1 -0.09 -0.01 -0.16 -0.04 7.22 6.92 1xjdA1 TRP 436 HE1 -0.05 -0.06 -0.01 -0.04 10.20 10.05 1xjdA1 TRP 436 HE3 -0.19 -0.02 0.09 -0.04 7.59 7.43 1xjdA1 TRP 436 HZ2 0.05 -0.05 0.01 -0.04 7.44 7.42 1xjdA1 TRP 436 HZ3 -0.45 -0.05 -0.12 -0.04 7.13 6.47 1xjdA1 TRP 436 HH2 0.28 -0.06 -0.00 -0.04 7.19 7.36 1xjdA1 GLU 437 H 0.12 0.51 -0.23 -0.55 8.60 8.45 1xjdA1 GLU 437 HA -0.03 -0.01 0.38 -0.75 4.29 3.88 1xjdA1 GLU 437 HB2 0.18 0.08 0.15 -0.04 2.09 2.46 1xjdA1 GLU 437 HB3 0.08 -0.02 -0.01 -0.04 1.99 2.00 1xjdA1 GLU 437 HG2 0.03 -0.03 0.02 -0.04 2.34 2.31 1xjdA1 GLU 437 HG3 0.09 -0.04 0.06 -0.04 2.34 2.41 1xjdA1 HIS 438 H -0.17 0.48 -0.24 -0.55 8.41 7.94 1xjdA1 HIS 438 HA -0.45 0.22 0.98 -0.75 4.63 4.61 1xjdA1 HIS 438 HB2 -1.51 -0.03 -0.05 -0.04 3.26 1.63 1xjdA1 HIS 438 HB3 -0.39 -0.02 0.03 -0.04 3.20 2.78 1xjdA1 HIS 438 HD2 -0.70 0.03 -0.03 -0.04 6.97 6.22 1xjdA1 HIS 438 HE1 0.22 -0.05 -0.23 -0.04 7.75 7.65 1xjdA1 PRO 439 HA -0.28 0.15 0.49 -0.51 4.44 4.29 1xjdA1 PRO 439 HB2 -0.78 -0.01 0.06 -0.04 2.28 1.51 1xjdA1 PRO 439 HB3 -0.50 0.04 0.13 -0.04 2.02 1.66 1xjdA1 PRO 439 HG2 -1.93 -0.09 0.12 -0.04 2.03 0.10 1xjdA1 PRO 439 HG3 -0.93 0.33 0.21 -0.04 2.03 1.60 1xjdA1 PRO 439 HD2 -1.77 -0.00 0.25 -0.04 3.68 2.12 1xjdA1 PRO 439 HD3 -0.67 0.21 0.24 -0.04 3.65 3.39 1xjdA1 PHE 440 H -0.19 0.06 -0.19 -0.55 8.34 7.47 1xjdA1 PHE 440 HA -0.03 0.41 0.98 -0.75 4.62 5.23 1xjdA1 PHE 440 HB2 0.21 -0.07 0.08 -0.04 3.15 3.33 1xjdA1 PHE 440 HB3 0.05 -0.06 0.11 -0.04 3.06 3.13 1xjdA1 PHE 440 HD2 0.07 0.13 -0.04 -0.04 7.28 7.40 1xjdA1 PHE 440 HE2 -0.13 -0.05 -0.06 -0.04 7.38 7.11 1xjdA1 PHE 440 HZ -0.16 0.23 -0.05 -0.04 7.32 7.30 1xjdA1 LEU 441 H 0.06 0.47 -0.32 -0.55 8.37 8.03 1xjdA1 LEU 441 HA 0.19 0.02 0.95 -0.75 4.35 4.75 1xjdA1 LEU 441 HB2 0.13 0.19 0.05 -0.04 1.64 1.96 1xjdA1 LEU 441 HB3 0.18 0.03 0.03 -0.04 1.64 1.84 1xjdA1 LEU 441 HG 0.03 -0.11 -0.19 -0.04 1.64 1.33 1xjdA1 LEU 441 HD13 0.06 0.01 -0.03 -0.04 0.93 0.92 1xjdA1 LEU 441 HD23 0.12 0.03 -0.03 -0.04 0.89 0.98 1xjdA1 THR 442 H 0.26 0.50 0.19 -0.55 8.28 8.68 1xjdA1 THR 442 HA -0.07 0.01 0.41 -0.75 4.39 3.98 1xjdA1 THR 442 HB 0.22 -0.11 0.13 -0.04 4.32 4.52 1xjdA1 THR 442 HG23 0.10 0.01 -0.06 -0.04 1.22 1.23 1xjdA1 HIS 443 H -0.11 0.05 0.20 -0.55 8.41 8.00 1xjdA1 HIS 443 HA 0.11 0.27 0.74 -0.75 4.63 5.00 1xjdA1 HIS 443 HB2 -0.22 -0.15 0.04 -0.04 3.26 2.89 1xjdA1 HIS 443 HB3 0.04 0.07 0.03 -0.04 3.20 3.30 1xjdA1 HIS 443 HD2 -0.02 -0.06 -0.69 -0.04 6.97 6.16 1xjdA1 HIS 443 HE1 -0.42 -0.08 -0.04 -0.04 7.75 7.16 1xjdA1 MET 444 H 0.30 0.36 0.17 -0.55 8.47 8.75 1xjdA1 MET 444 HA 0.15 0.05 0.96 -0.75 4.52 4.94 1xjdA1 MET 444 HB2 0.20 -0.07 -0.11 -0.04 2.15 2.13 1xjdA1 MET 444 HB3 0.15 0.06 -0.05 -0.04 2.03 2.16 1xjdA1 MET 444 HG2 0.18 0.02 -0.41 -0.04 2.63 2.38 1xjdA1 MET 444 HG3 0.20 0.03 -0.04 -0.04 2.56 2.71 1xjdA1 MET 444 HE3 -0.48 0.03 -0.11 -0.04 2.10 1.50 1xjdA1 PHE 445 H 0.28 0.67 0.40 -0.55 8.34 9.13 1xjdA1 PHE 445 HA 0.21 0.15 0.84 -0.75 4.62 5.07 1xjdA1 PHE 445 HB2 0.04 0.01 0.09 -0.04 3.15 3.25 1xjdA1 PHE 445 HB3 0.06 -0.03 -0.01 -0.04 3.06 3.04 1xjdA1 PHE 445 HD2 0.37 0.04 -0.15 -0.04 7.28 7.50 1xjdA1 PHE 445 HE2 0.49 -0.04 -0.06 -0.04 7.38 7.72 1xjdA1 PHE 445 HZ 0.29 -0.01 -0.02 -0.04 7.32 7.54 1xjdA1 CYS 446 H 0.26 0.29 0.31 -0.55 8.50 8.81 1xjdA1 CYS 446 HA 0.40 0.18 0.55 -0.75 4.58 4.95 1xjdA1 CYS 446 HB2 0.11 0.13 0.19 -0.04 2.97 3.36 1xjdA1 CYS 446 HB3 0.07 0.00 -0.22 -0.04 2.97 2.78 1xjdA1 THR 447 H 0.21 1.20 0.26 -0.55 8.28 9.40 1xjdA1 THR 447 HA -0.05 0.08 0.87 -0.75 4.39 4.54 1xjdA1 THR 447 HB -0.27 -0.10 -0.19 -0.04 4.32 3.72 1xjdA1 THR 447 HG23 -0.49 0.04 0.01 -0.04 1.22 0.73 1xjdA1 PHE 448 H -0.14 0.45 0.32 -0.55 8.34 8.42 1xjdA1 PHE 448 HA 0.08 0.13 0.51 -0.75 4.62 4.59 1xjdA1 PHE 448 HB2 0.10 -0.03 0.13 -0.04 3.15 3.31 1xjdA1 PHE 448 HB3 0.07 0.12 -0.24 -0.04 3.06 2.97 1xjdA1 PHE 448 HD2 0.13 0.05 -0.32 -0.04 7.28 7.10 1xjdA1 PHE 448 HE2 -0.14 -0.02 -0.19 -0.04 7.38 6.98 1xjdA1 PHE 448 HZ -0.55 -0.04 -0.13 -0.04 7.32 6.56 1xjdA1 GLN 449 H 0.37 0.22 0.23 -0.55 8.47 8.74 1xjdA1 GLN 449 HA 0.15 0.14 1.04 -0.75 4.36 4.94 1xjdA1 GLN 449 HB2 0.02 0.18 0.31 -0.04 2.15 2.62 1xjdA1 GLN 449 HB3 0.20 -0.05 -0.04 -0.04 2.02 2.08 1xjdA1 GLN 449 HG2 0.19 -0.09 0.09 -0.04 2.40 2.55 1xjdA1 GLN 449 HG3 0.13 0.09 -0.13 -0.04 2.39 2.44 1xjdA1 GLN 449 HE21 0.19 0.20 0.18 -0.04 6.97 7.50 1xjdA1 GLN 449 HE22 0.18 -0.07 0.06 -0.04 7.69 7.82 1xjdA1 THR 450 H 0.14 0.41 0.33 -0.55 8.28 8.62 1xjdA1 THR 450 HA 0.20 0.21 0.75 -0.75 4.39 4.80 1xjdA1 THR 450 HB 0.29 -0.02 0.15 -0.04 4.32 4.70 1xjdA1 THR 450 HG23 0.12 -0.10 0.12 -0.04 1.22 1.32 1xjdA1 LYS 451 H 0.09 0.18 0.16 -0.55 8.42 8.29 1xjdA1 LYS 451 HA 0.06 0.22 0.64 -0.75 4.32 4.48 1xjdA1 LYS 451 HB2 0.06 0.02 0.11 -0.04 1.87 2.01 1xjdA1 LYS 451 HB3 0.05 -0.00 0.09 -0.04 1.79 1.88 1xjdA1 LYS 451 HG2 0.04 -0.00 0.15 -0.04 1.46 1.60 1xjdA1 LYS 451 HG3 0.05 0.04 0.11 -0.04 1.46 1.62 1xjdA1 LYS 451 HD2 0.03 -0.01 0.03 -0.04 1.69 1.71 1xjdA1 LYS 451 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1xjdA1 LYS 451 HE2 0.04 0.02 0.00 -0.04 2.99 3.02 1xjdA1 LYS 451 HE3 0.05 -0.03 0.02 -0.04 2.99 2.99 1xjdA1 GLU 452 H 0.03 -0.18 -0.28 -0.55 8.60 7.62 1xjdA1 GLU 452 HA -0.01 0.19 0.77 -0.75 4.29 4.48 1xjdA1 GLU 452 HB2 0.02 0.00 -0.04 -0.04 2.09 2.03 1xjdA1 GLU 452 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 1xjdA1 GLU 452 HG2 0.02 0.12 -0.10 -0.04 2.34 2.34 1xjdA1 GLU 452 HG3 0.03 -0.19 -0.72 -0.04 2.34 1.42 1xjdA1 ASN 453 H -0.06 -0.05 0.09 -0.55 8.53 7.97 1xjdA1 ASN 453 HA -0.31 0.13 1.16 -0.75 4.76 4.99 1xjdA1 ASN 453 HB2 -0.29 -0.07 -0.02 -0.04 2.88 2.47 1xjdA1 ASN 453 HB3 -0.84 0.09 0.07 -0.04 2.79 2.07 1xjdA1 ASN 453 HD21 -0.05 -0.02 -0.15 -0.04 7.03 6.77 1xjdA1 ASN 453 HD22 -0.21 -0.01 -0.37 -0.04 7.74 7.11 1xjdA1 LEU 454 H -0.56 0.69 0.47 -0.55 8.37 8.42 1xjdA1 LEU 454 HA -0.38 0.20 0.97 -0.75 4.35 4.39 1xjdA1 LEU 454 HB2 -0.45 -0.10 0.10 -0.04 1.64 1.15 1xjdA1 LEU 454 HB3 -0.61 0.11 -0.00 -0.04 1.64 1.09 1xjdA1 LEU 454 HG -0.80 -0.13 -0.18 -0.04 1.64 0.49 1xjdA1 LEU 454 HD13 -1.05 0.01 -0.10 -0.04 0.93 -0.25 1xjdA1 LEU 454 HD23 -1.14 0.05 -0.02 -0.04 0.89 -0.27 1xjdA1 PHE 455 H -0.12 0.53 0.34 -0.55 8.34 8.53 1xjdA1 PHE 455 HA -0.01 0.42 1.22 -0.75 4.62 5.49 1xjdA1 PHE 455 HB2 -1.51 0.06 0.06 -0.04 3.15 1.73 1xjdA1 PHE 455 HB3 -0.48 -0.01 -0.12 -0.04 3.06 2.42 1xjdA1 PHE 455 HD2 -0.35 0.08 -0.21 -0.04 7.28 6.76 1xjdA1 PHE 455 HE2 0.03 -0.05 -0.13 -0.04 7.38 7.19 1xjdA1 PHE 455 HZ 0.02 -0.03 -0.11 -0.04 7.32 7.16 1xjdA1 PHE 456 H 0.46 0.56 0.34 -0.55 8.34 9.15 1xjdA1 PHE 456 HA 0.07 0.26 1.02 -0.75 4.62 5.22 1xjdA1 PHE 456 HB2 0.12 -0.14 0.25 -0.04 3.15 3.34 1xjdA1 PHE 456 HB3 0.11 0.06 0.04 -0.04 3.06 3.23 1xjdA1 PHE 456 HD2 0.10 0.09 -0.05 -0.04 7.28 7.37 1xjdA1 PHE 456 HE2 0.12 -0.04 -0.11 -0.04 7.38 7.31 1xjdA1 PHE 456 HZ 0.28 0.05 0.03 -0.04 7.32 7.64 1xjdA1 VAL 457 H 0.17 0.72 0.26 -0.55 8.24 8.84 1xjdA1 VAL 457 HA 0.15 0.12 0.88 -0.75 4.13 4.53 1xjdA1 VAL 457 HB 0.12 -0.04 0.17 -0.04 2.12 2.33 1xjdA1 VAL 457 HG13 -0.22 -0.01 -0.16 -0.04 0.97 0.54 1xjdA1 VAL 457 HG23 0.08 -0.00 -0.21 -0.04 0.95 0.78 1xjdA1 MET 458 H 0.28 0.73 0.35 -0.55 8.47 9.28 1xjdA1 MET 458 HA 0.27 0.09 1.11 -0.75 4.52 5.23 1xjdA1 MET 458 HB2 0.23 0.02 0.11 -0.04 2.15 2.47 1xjdA1 MET 458 HB3 0.20 0.10 0.18 -0.04 2.03 2.47 1xjdA1 MET 458 HG2 0.22 0.06 -0.14 -0.04 2.63 2.72 1xjdA1 MET 458 HG3 0.26 -0.11 -0.28 -0.04 2.56 2.39 1xjdA1 MET 458 HE3 0.11 0.02 -0.05 -0.04 2.10 2.14 1xjdA1 GLU 459 H 0.20 0.53 0.26 -0.55 8.60 9.04 1xjdA1 GLU 459 HA 0.79 0.06 0.51 -0.75 4.29 4.90 1xjdA1 GLU 459 HB2 0.30 0.03 0.06 -0.04 2.09 2.44 1xjdA1 GLU 459 HB3 0.19 0.04 0.09 -0.04 1.99 2.27 1xjdA1 GLU 459 HG2 0.07 0.04 0.18 -0.04 2.34 2.59 1xjdA1 GLU 459 HG3 0.08 -0.04 -0.24 -0.04 2.34 2.10 1xjdA1 TYR 460 H 0.36 0.22 0.21 -0.55 8.29 8.53 1xjdA1 TYR 460 HA 0.15 0.09 0.64 -0.75 4.56 4.69 1xjdA1 TYR 460 HB2 0.18 -0.06 -0.30 -0.04 3.06 2.84 1xjdA1 TYR 460 HB3 0.09 0.12 0.01 -0.04 2.98 3.16 1xjdA1 TYR 460 HD2 0.07 0.01 -0.12 -0.04 7.15 7.08 1xjdA1 TYR 460 HE2 -0.03 0.03 -0.12 -0.04 6.85 6.69 1xjdA1 LEU 461 H 0.04 0.22 0.02 -0.55 8.37 8.11 1xjdA1 LEU 461 HA -0.21 0.06 0.81 -0.75 4.35 4.25 1xjdA1 LEU 461 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 1xjdA1 LEU 461 HB3 -0.05 0.09 -0.19 -0.04 1.64 1.44 1xjdA1 LEU 461 HG 0.04 0.02 -0.41 -0.04 1.64 1.25 1xjdA1 LEU 461 HD13 0.00 0.00 -0.18 -0.04 0.93 0.72 1xjdA1 LEU 461 HD23 -0.03 0.03 -0.20 -0.04 0.89 0.65 1xjdA1 ASN 462 H -0.49 0.17 0.04 -0.55 8.53 7.70 1xjdA1 ASN 462 HA -0.28 0.09 0.36 -0.75 4.76 4.18 1xjdA1 ASN 462 HB2 -0.07 0.04 0.11 -0.04 2.88 2.92 1xjdA1 ASN 462 HB3 -0.54 -0.01 0.03 -0.04 2.79 2.23 1xjdA1 ASN 462 HD21 -0.08 0.02 0.02 -0.04 7.03 6.95 1xjdA1 ASN 462 HD22 -0.11 0.01 0.01 -0.04 7.74 7.62 1xjdA1 GLY 463 H -0.08 0.34 -0.40 -0.55 8.43 7.74 1xjdA1 GLY 463 HA2 0.05 0.06 0.42 -0.51 4.01 4.02 1xjdA1 GLY 463 HA3 0.03 0.05 0.15 -0.51 4.01 3.73 1xjdA1 GLY 464 H 0.02 0.19 -0.15 -0.55 8.43 7.95 1xjdA1 GLY 464 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.80 1xjdA1 GLY 464 HA3 -0.02 0.15 0.56 -0.51 4.01 4.20 1xjdA1 ASP 465 H -0.03 0.08 0.17 -0.55 8.40 8.07 1xjdA1 ASP 465 HA 0.06 0.30 0.85 -0.75 4.63 5.08 1xjdA1 ASP 465 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 1xjdA1 ASP 465 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 1xjdA1 LEU 466 H 0.09 0.79 0.35 -0.55 8.37 9.05 1xjdA1 LEU 466 HA 0.36 0.08 0.38 -0.75 4.35 4.42 1xjdA1 LEU 466 HB2 0.10 0.09 0.21 -0.04 1.64 2.00 1xjdA1 LEU 466 HB3 0.21 -0.04 -0.02 -0.04 1.64 1.75 1xjdA1 LEU 466 HG -0.03 0.12 -0.09 -0.04 1.64 1.60 1xjdA1 LEU 466 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.85 1xjdA1 LEU 466 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.68 1xjdA1 MET 467 H 0.08 0.26 -0.27 -0.55 8.47 7.99 1xjdA1 MET 467 HA 0.05 0.08 0.29 -0.75 4.52 4.19 1xjdA1 MET 467 HB2 0.06 -0.14 -0.19 -0.04 2.15 1.84 1xjdA1 MET 467 HB3 0.06 0.01 -0.04 -0.04 2.03 2.02 1xjdA1 MET 467 HG2 0.06 -0.00 -0.06 -0.04 2.63 2.58 1xjdA1 MET 467 HG3 0.05 0.06 -0.27 -0.04 2.56 2.37 1xjdA1 MET 467 HE3 0.11 -0.03 -0.03 -0.04 2.10 2.11 1xjdA1 TYR 468 H 0.12 0.12 -0.34 -0.55 8.29 7.64 1xjdA1 TYR 468 HA -0.04 0.05 0.36 -0.75 4.56 4.18 1xjdA1 TYR 468 HB2 -0.09 -0.06 0.10 -0.04 3.06 2.97 1xjdA1 TYR 468 HB3 -0.27 0.23 0.13 -0.04 2.98 3.03 1xjdA1 TYR 468 HD2 -0.34 0.03 -0.05 -0.04 7.15 6.75 1xjdA1 TYR 468 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.77 1xjdA1 HIS 469 H 0.02 0.33 -0.18 -0.55 8.41 8.04 1xjdA1 HIS 469 HA -0.06 0.03 0.41 -0.75 4.63 4.26 1xjdA1 HIS 469 HB2 0.33 0.06 0.09 -0.04 3.26 3.70 1xjdA1 HIS 469 HB3 0.37 -0.02 -0.03 -0.04 3.20 3.47 1xjdA1 HIS 469 HD2 0.13 -0.08 -0.40 -0.04 6.97 6.57 1xjdA1 HIS 469 HE1 0.17 -0.02 0.01 -0.04 7.75 7.87 1xjdA1 ILE 470 H 0.04 0.63 -0.18 -0.55 8.25 8.19 1xjdA1 ILE 470 HA -0.28 0.02 0.25 -0.75 4.18 3.41 1xjdA1 ILE 470 HB -0.08 0.02 0.05 -0.04 1.89 1.85 1xjdA1 ILE 470 HG12 -0.44 0.01 -0.07 -0.04 1.49 0.94 1xjdA1 ILE 470 HG13 -0.25 -0.07 -0.14 -0.04 1.21 0.71 1xjdA1 ILE 470 HG23 -0.11 0.03 -0.24 -0.04 0.93 0.57 1xjdA1 ILE 470 HD13 -1.10 0.02 -0.09 -0.04 0.88 -0.33 1xjdA1 GLN 471 H -0.08 0.40 -0.29 -0.55 8.47 7.95 1xjdA1 GLN 471 HA -0.05 0.08 0.46 -0.75 4.36 4.10 1xjdA1 GLN 471 HB2 -0.15 0.11 0.17 -0.04 2.15 2.25 1xjdA1 GLN 471 HB3 -0.06 -0.06 0.02 -0.04 2.02 1.89 1xjdA1 GLN 471 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.32 1xjdA1 GLN 471 HG3 -0.02 0.34 0.05 -0.04 2.39 2.72 1xjdA1 GLN 471 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 1xjdA1 GLN 471 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 1xjdA1 SER 472 H -0.20 0.41 -0.09 -0.55 8.46 8.03 1xjdA1 SER 472 HA -0.02 0.09 0.61 -0.75 4.49 4.42 1xjdA1 SER 472 HB2 -0.09 -0.05 0.06 -0.04 3.95 3.83 1xjdA1 SER 472 HB3 -0.36 -0.04 0.08 -0.04 3.93 3.56 1xjdA1 CYS 473 H 0.02 0.53 -0.11 -0.55 8.50 8.39 1xjdA1 CYS 473 HA -0.03 0.10 0.74 -0.75 4.58 4.63 1xjdA1 CYS 473 HB2 0.11 0.07 -0.01 -0.04 2.97 3.11 1xjdA1 CYS 473 HB3 0.12 0.00 0.11 -0.04 2.97 3.16 1xjdA1 HIS 474 H 0.13 0.28 -0.37 -0.55 8.41 7.91 1xjdA1 HIS 474 HA -0.05 0.07 0.40 -0.75 4.63 4.30 1xjdA1 HIS 474 HB2 -0.04 0.22 0.30 -0.04 3.26 3.70 1xjdA1 HIS 474 HB3 -0.03 -0.06 0.04 -0.04 3.20 3.11 1xjdA1 HIS 474 HD2 -0.04 0.13 -0.34 -0.04 6.97 6.67 1xjdA1 HIS 474 HE1 -0.02 -0.09 -0.01 -0.04 7.75 7.59 1xjdA1 LYS 475 H 0.02 0.54 -0.51 -0.55 8.42 7.92 1xjdA1 LYS 475 HA -0.19 0.06 0.33 -0.75 4.32 3.77 1xjdA1 LYS 475 HB2 0.03 0.09 -0.15 -0.04 1.87 1.80 1xjdA1 LYS 475 HB3 0.03 0.16 -0.35 -0.04 1.79 1.59 1xjdA1 LYS 475 HG2 0.00 -0.06 -0.21 -0.04 1.46 1.15 1xjdA1 LYS 475 HG3 -0.03 -0.09 -0.31 -0.04 1.46 0.99 1xjdA1 LYS 475 HD2 -0.01 0.10 -0.06 -0.04 1.69 1.68 1xjdA1 LYS 475 HD3 0.10 0.12 -0.22 -0.04 1.68 1.64 1xjdA1 LYS 475 HE2 -0.08 -0.01 -0.09 -0.04 2.99 2.77 1xjdA1 LYS 475 HE3 -0.37 -0.09 -0.07 -0.04 2.99 2.42 1xjdA1 PHE 476 H -0.01 0.92 0.33 -0.55 8.34 9.03 1xjdA1 PHE 476 HA 0.01 0.12 0.92 -0.75 4.62 4.92 1xjdA1 PHE 476 HB2 0.06 0.04 0.00 -0.04 3.15 3.21 1xjdA1 PHE 476 HB3 0.01 -0.13 0.00 -0.04 3.06 2.91 1xjdA1 PHE 476 HD2 0.13 0.03 -0.12 -0.04 7.28 7.28 1xjdA1 PHE 476 HE2 0.17 -0.00 -0.15 -0.04 7.38 7.36 1xjdA1 PHE 476 HZ 0.18 -0.04 -0.11 -0.04 7.32 7.31 1xjdA1 ASP 477 H 0.10 0.10 0.18 -0.55 8.40 8.23 1xjdA1 ASP 477 HA 0.03 0.17 0.49 -0.75 4.63 4.56 1xjdA1 ASP 477 HB2 -0.02 0.14 0.15 -0.04 2.71 2.94 1xjdA1 ASP 477 HB3 -0.03 -0.07 0.14 -0.04 2.70 2.70 1xjdA1 LEU 478 H 0.04 0.18 0.20 -0.55 8.37 8.24 1xjdA1 LEU 478 HA 0.05 0.14 0.32 -0.75 4.35 4.11 1xjdA1 LEU 478 HB2 0.06 0.06 0.18 -0.04 1.64 1.90 1xjdA1 LEU 478 HB3 0.02 -0.02 0.15 -0.04 1.64 1.76 1xjdA1 LEU 478 HG -0.01 0.03 -0.22 -0.04 1.64 1.41 1xjdA1 LEU 478 HD13 -0.00 0.00 0.06 -0.04 0.93 0.94 1xjdA1 LEU 478 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1xjdA1 SER 479 H -0.02 0.08 -0.15 -0.55 8.46 7.83 1xjdA1 SER 479 HA -0.02 0.11 0.45 -0.75 4.49 4.27 1xjdA1 SER 479 HB2 -0.07 -0.03 0.06 -0.04 3.95 3.87 1xjdA1 SER 479 HB3 -0.07 0.10 -0.01 -0.04 3.93 3.91 1xjdA1 ARG 480 H -0.10 0.08 -0.21 -0.55 8.46 7.69 1xjdA1 ARG 480 HA -0.34 0.17 0.45 -0.75 4.34 3.86 1xjdA1 ARG 480 HB2 -0.26 -0.01 0.10 -0.04 1.90 1.68 1xjdA1 ARG 480 HB3 -0.19 0.03 0.11 -0.04 1.80 1.71 1xjdA1 ARG 480 HG2 -0.98 -0.01 -0.24 -0.04 1.67 0.40 1xjdA1 ARG 480 HG3 -0.73 0.05 0.02 -0.04 1.67 0.98 1xjdA1 ARG 480 HD2 -0.53 -0.04 0.02 -0.04 3.22 2.62 1xjdA1 ARG 480 HD3 -0.84 0.03 -0.04 -0.04 3.22 2.33 1xjdA1 ALA 481 H 0.00 0.56 -0.16 -0.55 8.40 8.26 1xjdA1 ALA 481 HA 0.19 0.02 0.34 -0.75 4.34 4.14 1xjdA1 ALA 481 HB3 0.17 0.03 -0.08 -0.04 1.41 1.49 1xjdA1 THR 482 H 0.03 0.51 -0.29 -0.55 8.28 7.98 1xjdA1 THR 482 HA 0.16 -0.01 0.39 -0.75 4.39 4.17 1xjdA1 THR 482 HB 0.04 0.11 0.16 -0.04 4.32 4.59 1xjdA1 THR 482 HG23 0.09 -0.01 -0.12 -0.04 1.22 1.13 1xjdA1 PHE 483 H 0.07 0.47 -0.21 -0.55 8.34 8.12 1xjdA1 PHE 483 HA -0.06 -0.01 0.41 -0.75 4.62 4.21 1xjdA1 PHE 483 HB2 -0.17 0.07 0.14 -0.04 3.15 3.14 1xjdA1 PHE 483 HB3 -0.38 0.13 0.19 -0.04 3.06 2.95 1xjdA1 PHE 483 HD2 -0.13 -0.03 -0.08 -0.04 7.28 7.00 1xjdA1 PHE 483 HE2 -0.01 0.02 -0.13 -0.04 7.38 7.23 1xjdA1 PHE 483 HZ 0.14 0.08 -0.14 -0.04 7.32 7.36 1xjdA1 TYR 484 H -0.03 0.51 -0.12 -0.55 8.29 8.10 1xjdA1 TYR 484 HA -0.11 0.02 0.41 -0.75 4.56 4.13 1xjdA1 TYR 484 HB2 0.11 0.08 0.08 -0.04 3.06 3.29 1xjdA1 TYR 484 HB3 0.07 -0.07 -0.04 -0.04 2.98 2.90 1xjdA1 TYR 484 HD2 0.08 -0.05 -0.07 -0.04 7.15 7.07 1xjdA1 TYR 484 HE2 -0.48 0.09 -0.04 -0.04 6.85 6.37 1xjdA1 ALA 485 H 0.23 0.60 -0.21 -0.55 8.40 8.48 1xjdA1 ALA 485 HA 0.41 -0.02 0.36 -0.75 4.34 4.33 1xjdA1 ALA 485 HB3 0.45 0.04 0.07 -0.04 1.41 1.92 1xjdA1 ALA 486 H 0.13 0.59 -0.23 -0.55 8.40 8.34 1xjdA1 ALA 486 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 1xjdA1 ALA 486 HB3 -0.46 0.04 0.08 -0.04 1.41 1.03 1xjdA1 GLU 487 H -0.29 0.49 -0.13 -0.55 8.60 8.12 1xjdA1 GLU 487 HA -0.38 0.01 0.46 -0.75 4.29 3.63 1xjdA1 GLU 487 HB2 -0.51 0.07 0.12 -0.04 2.09 1.72 1xjdA1 GLU 487 HB3 -1.64 0.00 0.06 -0.04 1.99 0.37 1xjdA1 GLU 487 HG2 -0.88 -0.04 -0.01 -0.04 2.34 1.37 1xjdA1 GLU 487 HG3 -0.93 0.23 0.09 -0.04 2.34 1.69 1xjdA1 ILE 488 H 0.02 0.54 -0.26 -0.55 8.25 8.00 1xjdA1 ILE 488 HA 0.01 0.03 0.45 -0.75 4.18 3.91 1xjdA1 ILE 488 HB 0.35 0.14 0.14 -0.04 1.89 2.48 1xjdA1 ILE 488 HG12 0.05 -0.07 -0.04 -0.04 1.49 1.39 1xjdA1 ILE 488 HG13 0.06 0.18 0.01 -0.04 1.21 1.41 1xjdA1 ILE 488 HG23 0.18 -0.03 -0.15 -0.04 0.93 0.89 1xjdA1 ILE 488 HD13 0.16 -0.03 -0.16 -0.04 0.88 0.81 1xjdA1 ILE 489 H 0.09 0.60 -0.17 -0.55 8.25 8.22 1xjdA1 ILE 489 HA -0.12 -0.02 0.36 -0.75 4.18 3.64 1xjdA1 ILE 489 HB 0.15 0.23 0.20 -0.04 1.89 2.43 1xjdA1 ILE 489 HG12 -0.22 -0.07 -0.01 -0.04 1.49 1.15 1xjdA1 ILE 489 HG13 -0.15 0.19 0.04 -0.04 1.21 1.24 1xjdA1 ILE 489 HG23 -0.11 -0.03 -0.19 -0.04 0.93 0.56 1xjdA1 ILE 489 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.61 1xjdA1 LEU 490 H 0.18 0.48 -0.16 -0.55 8.37 8.31 1xjdA1 LEU 490 HA 0.13 -0.01 0.39 -0.75 4.35 4.11 1xjdA1 LEU 490 HB2 0.48 0.13 0.13 -0.04 1.64 2.34 1xjdA1 LEU 490 HB3 0.44 -0.02 0.02 -0.04 1.64 2.05 1xjdA1 LEU 490 HG 0.49 0.13 0.07 -0.04 1.64 2.28 1xjdA1 LEU 490 HD13 0.42 -0.00 -0.00 -0.04 0.93 1.31 1xjdA1 LEU 490 HD23 0.22 -0.03 -0.01 -0.04 0.89 1.03 1xjdA1 GLY 491 H 0.15 0.52 -0.22 -0.55 8.43 8.33 1xjdA1 GLY 491 HA2 -0.28 -0.00 0.38 -0.51 4.01 3.60 1xjdA1 GLY 491 HA3 0.03 0.11 0.29 -0.51 4.01 3.93 1xjdA1 LEU 492 H -0.15 0.65 -0.11 -0.55 8.37 8.21 1xjdA1 LEU 492 HA -0.37 -0.02 0.44 -0.75 4.35 3.65 1xjdA1 LEU 492 HB2 -0.46 0.17 0.17 -0.04 1.64 1.48 1xjdA1 LEU 492 HB3 -0.94 -0.06 -0.05 -0.04 1.64 0.54 1xjdA1 LEU 492 HG -0.29 0.11 0.00 -0.04 1.64 1.42 1xjdA1 LEU 492 HD13 -0.84 -0.01 -0.09 -0.04 0.93 -0.05 1xjdA1 LEU 492 HD23 -0.27 -0.04 0.01 -0.04 0.89 0.54 1xjdA1 GLN 493 H -0.09 0.71 -0.02 -0.55 8.47 8.51 1xjdA1 GLN 493 HA -0.04 0.01 0.43 -0.75 4.36 4.01 1xjdA1 GLN 493 HB2 0.04 0.07 0.11 -0.04 2.15 2.33 1xjdA1 GLN 493 HB3 0.04 -0.04 0.03 -0.04 2.02 2.01 1xjdA1 GLN 493 HG2 0.33 -0.02 0.04 -0.04 2.40 2.71 1xjdA1 GLN 493 HG3 0.26 0.19 0.08 -0.04 2.39 2.87 1xjdA1 GLN 493 HE21 -0.26 -0.13 -0.01 -0.04 6.97 6.52 1xjdA1 GLN 493 HE22 -0.10 0.05 0.01 -0.04 7.69 7.61 1xjdA1 PHE 494 H -0.03 0.50 -0.32 -0.55 8.34 7.94 1xjdA1 PHE 494 HA -0.09 0.01 0.42 -0.75 4.62 4.21 1xjdA1 PHE 494 HB2 -0.42 0.02 0.10 -0.04 3.15 2.80 1xjdA1 PHE 494 HB3 -0.52 0.15 0.17 -0.04 3.06 2.81 1xjdA1 PHE 494 HD2 -0.10 -0.00 -0.08 -0.04 7.28 7.05 1xjdA1 PHE 494 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.17 1xjdA1 PHE 494 HZ 0.02 0.05 -0.10 -0.04 7.32 7.25 1xjdA1 LEU 495 H -0.10 0.46 -0.10 -0.55 8.37 8.09 1xjdA1 LEU 495 HA -0.25 0.02 0.31 -0.75 4.35 3.68 1xjdA1 LEU 495 HB2 -0.17 0.12 0.18 -0.04 1.64 1.73 1xjdA1 LEU 495 HB3 -0.01 -0.07 -0.09 -0.04 1.64 1.43 1xjdA1 LEU 495 HG -0.04 0.21 0.07 -0.04 1.64 1.84 1xjdA1 LEU 495 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.71 1xjdA1 LEU 495 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1xjdA1 HIS 496 H -0.16 0.60 -0.10 -0.55 8.41 8.20 1xjdA1 HIS 496 HA -0.07 0.18 0.57 -0.75 4.63 4.56 1xjdA1 HIS 496 HB2 -0.03 0.07 0.17 -0.04 3.26 3.43 1xjdA1 HIS 496 HB3 -0.13 -0.06 0.07 -0.04 3.20 3.04 1xjdA1 HIS 496 HD2 -0.02 0.34 0.15 -0.04 6.97 7.39 1xjdA1 HIS 496 HE1 -0.81 -0.03 -0.02 -0.04 7.75 6.84 1xjdA1 SER 497 H -0.08 0.58 -0.18 -0.55 8.46 8.22 1xjdA1 SER 497 HA -0.06 -0.02 0.47 -0.75 4.49 4.13 1xjdA1 SER 497 HB2 -0.06 -0.11 0.14 -0.04 3.95 3.88 1xjdA1 SER 497 HB3 -0.05 0.06 0.18 -0.04 3.93 4.08 1xjdA1 LYS 498 H -0.24 0.35 -0.50 -0.55 8.42 7.48 1xjdA1 LYS 498 HA -0.16 0.10 0.71 -0.75 4.32 4.22 1xjdA1 LYS 498 HB2 -0.34 0.09 0.09 -0.04 1.87 1.67 1xjdA1 LYS 498 HB3 -0.20 -0.09 0.15 -0.04 1.79 1.61 1xjdA1 LYS 498 HG2 -0.80 0.11 -0.08 -0.04 1.46 0.65 1xjdA1 LYS 498 HG3 -0.80 -0.05 -0.06 -0.04 1.46 0.51 1xjdA1 LYS 498 HD2 -0.15 -0.04 0.01 -0.04 1.69 1.46 1xjdA1 LYS 498 HD3 -0.18 0.05 -0.04 -0.04 1.68 1.46 1xjdA1 LYS 498 HE2 -0.16 -0.00 -0.07 -0.04 2.99 2.72 1xjdA1 LYS 498 HE3 -0.11 0.01 -0.04 -0.04 2.99 2.81 1xjdA1 GLY 499 H -0.07 0.45 -0.47 -0.55 8.43 7.79 1xjdA1 GLY 499 HA2 -0.04 0.34 0.23 -0.51 4.01 4.03 1xjdA1 GLY 499 HA3 -0.04 -0.12 0.29 -0.51 4.01 3.63 1xjdA1 ILE 500 H -0.01 0.47 0.03 -0.55 8.25 8.19 1xjdA1 ILE 500 HA 0.03 0.38 1.11 -0.75 4.18 4.94 1xjdA1 ILE 500 HB -0.01 0.08 -0.04 -0.04 1.89 1.88 1xjdA1 ILE 500 HG12 -0.00 -0.06 -0.18 -0.04 1.49 1.21 1xjdA1 ILE 500 HG13 -0.04 0.10 -0.52 -0.04 1.21 0.70 1xjdA1 ILE 500 HG23 0.09 -0.05 -0.34 -0.04 0.93 0.58 1xjdA1 ILE 500 HD13 -0.08 -0.02 -0.08 -0.04 0.88 0.66 1xjdA1 VAL 501 H 0.07 0.62 0.25 -0.55 8.24 8.63 1xjdA1 VAL 501 HA 0.14 0.07 0.78 -0.75 4.13 4.36 1xjdA1 VAL 501 HB 0.08 0.06 0.10 -0.04 2.12 2.32 1xjdA1 VAL 501 HG13 0.13 -0.02 -0.18 -0.04 0.97 0.85 1xjdA1 VAL 501 HG23 0.02 0.01 -0.18 -0.04 0.95 0.77 1xjdA1 TYR 502 H 0.28 0.14 0.06 -0.55 8.29 8.22 1xjdA1 TYR 502 HA 0.08 0.12 0.37 -0.75 4.56 4.38 1xjdA1 TYR 502 HB2 0.05 0.10 0.04 -0.04 3.06 3.21 1xjdA1 TYR 502 HB3 0.01 -0.09 0.09 -0.04 2.98 2.96 1xjdA1 TYR 502 HD2 0.10 -0.03 -0.08 -0.04 7.15 7.10 1xjdA1 TYR 502 HE2 -0.10 0.02 -0.24 -0.04 6.85 6.48 1xjdA1 ARG 503 H 0.08 0.03 -0.07 -0.55 8.46 7.95 1xjdA1 ARG 503 HA -0.05 -0.02 0.21 -0.75 4.34 3.74 1xjdA1 ARG 503 HB2 -0.08 0.39 -0.29 -0.04 1.90 1.87 1xjdA1 ARG 503 HB3 -0.08 -0.01 -0.01 -0.04 1.80 1.67 1xjdA1 ARG 503 HG2 0.07 -0.10 -0.14 -0.04 1.67 1.46 1xjdA1 ARG 503 HG3 0.07 0.02 -0.51 -0.04 1.67 1.21 1xjdA1 ARG 503 HD2 0.10 -0.01 -0.10 -0.04 3.22 3.16 1xjdA1 ARG 503 HD3 0.29 -0.06 -0.12 -0.04 3.22 3.29 1xjdA1 ASP 504 H -0.77 0.07 -0.70 -0.55 8.40 6.45 1xjdA1 ASP 504 HA -0.23 0.17 0.74 -0.75 4.63 4.55 1xjdA1 ASP 504 HB2 -0.37 0.07 -0.21 -0.04 2.71 2.16 1xjdA1 ASP 504 HB3 -0.66 0.07 0.06 -0.04 2.70 2.13 1xjdA1 LEU 505 H -0.00 0.08 -0.13 -0.55 8.37 7.77 1xjdA1 LEU 505 HA 0.33 0.11 0.50 -0.75 4.35 4.54 1xjdA1 LEU 505 HB2 0.31 -0.06 0.05 -0.04 1.64 1.90 1xjdA1 LEU 505 HB3 0.13 0.01 0.07 -0.04 1.64 1.81 1xjdA1 LEU 505 HG 0.12 0.01 -0.34 -0.04 1.64 1.40 1xjdA1 LEU 505 HD13 0.05 0.00 -0.05 -0.04 0.93 0.90 1xjdA1 LEU 505 HD23 0.17 0.01 -0.08 -0.04 0.89 0.94 1xjdA1 LYS 506 H -0.07 0.33 0.26 -0.55 8.42 8.39 1xjdA1 LYS 506 HA -0.68 0.18 0.52 -0.75 4.32 3.59 1xjdA1 LYS 506 HB2 -0.74 -0.08 0.08 -0.04 1.87 1.09 1xjdA1 LYS 506 HB3 -1.25 0.16 -0.21 -0.04 1.79 0.45 1xjdA1 LYS 506 HG2 -0.22 0.27 -0.05 -0.04 1.46 1.42 1xjdA1 LYS 506 HG3 -0.16 -0.27 -0.12 -0.04 1.46 0.87 1xjdA1 LYS 506 HD2 -0.10 -0.03 -0.05 -0.04 1.69 1.47 1xjdA1 LYS 506 HD3 -0.21 0.01 -0.09 -0.04 1.68 1.34 1xjdA1 LYS 506 HE2 -0.13 0.10 -0.03 -0.04 2.99 2.89 1xjdA1 LYS 506 HE3 -0.07 -0.06 -0.07 -0.04 2.99 2.74 1xjdA1 LEU 507 H 0.12 0.25 0.11 -0.55 8.37 8.29 1xjdA1 LEU 507 HA 0.07 0.13 0.37 -0.75 4.35 4.17 1xjdA1 LEU 507 HB2 0.13 -0.01 0.08 -0.04 1.64 1.80 1xjdA1 LEU 507 HB3 0.09 -0.07 -0.12 -0.04 1.64 1.50 1xjdA1 LEU 507 HG 0.19 0.01 0.04 -0.04 1.64 1.84 1xjdA1 LEU 507 HD13 0.06 0.03 -0.13 -0.04 0.93 0.85 1xjdA1 LEU 507 HD23 0.11 0.03 -0.07 -0.04 0.89 0.92 1xjdA1 ASP 508 H 0.01 0.11 -0.22 -0.55 8.40 7.75 1xjdA1 ASP 508 HA 0.02 -0.03 0.40 -0.75 4.63 4.27 1xjdA1 ASP 508 HB2 -0.04 0.05 -0.05 -0.04 2.71 2.63 1xjdA1 ASP 508 HB3 -0.01 0.06 0.04 -0.04 2.70 2.75 1xjdA1 ASN 509 H -0.04 0.38 -0.40 -0.55 8.53 7.92 1xjdA1 ASN 509 HA -0.05 0.16 0.83 -0.75 4.76 4.95 1xjdA1 ASN 509 HB2 0.01 -0.04 0.22 -0.04 2.88 3.02 1xjdA1 ASN 509 HB3 0.00 0.13 0.34 -0.04 2.79 3.22 1xjdA1 ASN 509 HD21 -0.15 -0.13 0.07 -0.04 7.03 6.77 1xjdA1 ASN 509 HD22 -0.08 0.37 0.21 -0.04 7.74 8.19 1xjdA1 ILE 510 H 0.01 0.41 -0.21 -0.55 8.25 7.91 1xjdA1 ILE 510 HA -0.02 0.24 1.00 -0.75 4.18 4.65 1xjdA1 ILE 510 HB 0.02 -0.08 0.21 -0.04 1.89 2.00 1xjdA1 ILE 510 HG12 0.02 0.05 -0.13 -0.04 1.49 1.39 1xjdA1 ILE 510 HG13 0.05 -0.03 -0.10 -0.04 1.21 1.10 1xjdA1 ILE 510 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.69 1xjdA1 ILE 510 HD13 0.00 0.03 -0.11 -0.04 0.88 0.76 1xjdA1 LEU 511 H -0.02 0.69 0.25 -0.55 8.37 8.75 1xjdA1 LEU 511 HA 0.02 0.19 0.88 -0.75 4.35 4.69 1xjdA1 LEU 511 HB2 -0.00 0.04 -0.04 -0.04 1.64 1.60 1xjdA1 LEU 511 HB3 0.01 0.03 -0.07 -0.04 1.64 1.56 1xjdA1 LEU 511 HG -0.01 -0.03 -0.30 -0.04 1.64 1.26 1xjdA1 LEU 511 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1xjdA1 LEU 511 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.64 1xjdA1 LEU 512 H 0.03 0.60 0.12 -0.55 8.37 8.57 1xjdA1 LEU 512 HA -0.04 0.20 0.83 -0.75 4.35 4.60 1xjdA1 LEU 512 HB2 0.06 0.08 -0.07 -0.04 1.64 1.67 1xjdA1 LEU 512 HB3 -0.03 0.06 -0.10 -0.04 1.64 1.54 1xjdA1 LEU 512 HG -0.13 -0.07 -0.29 -0.04 1.64 1.11 1xjdA1 LEU 512 HD13 -0.24 0.01 -0.12 -0.04 0.93 0.54 1xjdA1 LEU 512 HD23 -0.25 -0.00 -0.24 -0.04 0.89 0.36 1xjdA1 ASP 513 H 0.02 0.83 0.22 -0.55 8.40 8.93 1xjdA1 ASP 513 HA -0.04 0.02 0.59 -0.75 4.63 4.44 1xjdA1 ASP 513 HB2 0.03 0.19 -0.01 -0.04 2.71 2.89 1xjdA1 ASP 513 HB3 0.06 -0.17 0.06 -0.04 2.70 2.61 1xjdA1 LYS 514 H -0.04 0.19 0.17 -0.55 8.42 8.19 1xjdA1 LYS 514 HA -0.04 0.15 0.36 -0.75 4.32 4.04 1xjdA1 LYS 514 HB2 -0.04 0.07 0.12 -0.04 1.87 1.97 1xjdA1 LYS 514 HB3 -0.08 -0.06 0.13 -0.04 1.79 1.75 1xjdA1 LYS 514 HG2 -0.02 -0.06 0.12 -0.04 1.46 1.45 1xjdA1 LYS 514 HG3 -0.01 0.07 -0.18 -0.04 1.46 1.30 1xjdA1 LYS 514 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1xjdA1 LYS 514 HD3 -0.04 -0.00 0.06 -0.04 1.68 1.66 1xjdA1 LYS 514 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1xjdA1 LYS 514 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1xjdA1 ASP 515 H 0.03 -0.01 -0.35 -0.55 8.40 7.52 1xjdA1 ASP 515 HA -0.00 0.21 0.71 -0.75 4.63 4.79 1xjdA1 ASP 515 HB2 0.14 0.08 0.10 -0.04 2.71 2.99 1xjdA1 ASP 515 HB3 0.07 0.02 0.04 -0.04 2.70 2.80 1xjdA1 GLY 516 H -0.02 0.33 -0.31 -0.55 8.43 7.89 1xjdA1 GLY 516 HA2 -0.05 0.05 0.25 -0.51 4.01 3.75 1xjdA1 GLY 516 HA3 -0.15 0.15 0.71 -0.51 4.01 4.21 1xjdA1 HIS 517 H 0.08 -0.07 -0.22 -0.55 8.41 7.66 1xjdA1 HIS 517 HA 0.25 0.16 0.66 -0.75 4.63 4.95 1xjdA1 HIS 517 HB2 0.15 -0.08 0.01 -0.04 3.26 3.30 1xjdA1 HIS 517 HB3 0.25 0.11 0.06 -0.04 3.20 3.57 1xjdA1 HIS 517 HD2 0.09 -0.10 -0.07 -0.04 6.97 6.84 1xjdA1 HIS 517 HE1 0.35 0.27 -0.02 -0.04 7.75 8.31 1xjdA1 ILE 518 H 0.03 0.11 0.14 -0.55 8.25 7.98 1xjdA1 ILE 518 HA -0.01 0.25 1.04 -0.75 4.18 4.71 1xjdA1 ILE 518 HB -0.08 -0.01 0.03 -0.04 1.89 1.79 1xjdA1 ILE 518 HG12 -0.09 0.01 -0.00 -0.04 1.49 1.37 1xjdA1 ILE 518 HG13 -0.19 -0.06 0.09 -0.04 1.21 1.01 1xjdA1 ILE 518 HG23 -0.34 -0.00 -0.14 -0.04 0.93 0.41 1xjdA1 ILE 518 HD13 -0.09 -0.01 -0.39 -0.04 0.88 0.34 1xjdA1 LYS 519 H -0.00 0.57 0.24 -0.55 8.42 8.67 1xjdA1 LYS 519 HA 0.10 0.26 0.49 -0.75 4.32 4.43 1xjdA1 LYS 519 HB2 0.01 -0.10 -0.22 -0.04 1.87 1.52 1xjdA1 LYS 519 HB3 0.00 -0.02 -0.33 -0.04 1.79 1.40 1xjdA1 LYS 519 HG2 -0.02 0.03 -0.41 -0.04 1.46 1.02 1xjdA1 LYS 519 HG3 0.06 0.15 -0.29 -0.04 1.46 1.35 1xjdA1 LYS 519 HD2 -0.06 -0.16 -0.21 -0.04 1.69 1.22 1xjdA1 LYS 519 HD3 -0.15 -0.10 -0.23 -0.04 1.68 1.16 1xjdA1 LYS 519 HE2 -0.12 0.08 -0.01 -0.04 2.99 2.90 1xjdA1 LYS 519 HE3 -0.22 -0.16 -0.04 -0.04 2.99 2.53 1xjdA1 ILE 520 H 0.07 0.69 0.30 -0.55 8.25 8.76 1xjdA1 ILE 520 HA -0.06 0.15 0.75 -0.75 4.18 4.26 1xjdA1 ILE 520 HB 0.05 -0.01 0.19 -0.04 1.89 2.08 1xjdA1 ILE 520 HG12 -0.09 -0.04 0.03 -0.04 1.49 1.35 1xjdA1 ILE 520 HG13 -0.00 0.10 0.10 -0.04 1.21 1.36 1xjdA1 ILE 520 HG23 -0.44 -0.01 -0.09 -0.04 0.93 0.34 1xjdA1 ILE 520 HD13 -0.16 -0.01 -0.03 -0.04 0.88 0.64 1xjdA1 ALA 521 H -0.15 0.62 0.41 -0.55 8.40 8.73 1xjdA1 ALA 521 HA -0.42 0.12 0.86 -0.75 4.34 4.14 1xjdA1 ALA 521 HB3 -0.10 -0.01 -0.04 -0.04 1.41 1.23 1xjdA1 ASP 522 H -0.39 0.13 0.11 -0.55 8.40 7.69 1xjdA1 ASP 522 HA -0.28 -0.04 0.45 -0.75 4.63 4.00 1xjdA1 ASP 522 HB2 -0.18 0.01 -0.14 -0.04 2.71 2.35 1xjdA1 ASP 522 HB3 -0.19 0.24 0.39 -0.04 2.70 3.10 1xjdA1 PHE 523 H -0.09 0.15 0.15 -0.55 8.34 8.00 1xjdA1 PHE 523 HA 0.13 0.27 0.82 -0.75 4.62 5.08 1xjdA1 PHE 523 HB2 0.04 0.03 0.04 -0.04 3.15 3.22 1xjdA1 PHE 523 HB3 0.10 0.03 0.09 -0.04 3.06 3.24 1xjdA1 PHE 523 HD2 0.16 -0.00 -0.11 -0.04 7.28 7.29 1xjdA1 PHE 523 HE2 -0.06 0.07 -0.10 -0.04 7.38 7.25 1xjdA1 PHE 523 HZ -0.00 0.04 -0.04 -0.04 7.32 7.27 1xjdA1 GLY 524 H -0.22 0.04 -0.16 -0.55 8.43 7.54 1xjdA1 GLY 524 HA2 -0.16 0.14 0.41 -0.51 4.01 3.88 1xjdA1 GLY 524 HA3 -0.54 -0.03 0.31 -0.51 4.01 3.24 1xjdA1 MET 525 H -0.15 0.05 -0.40 -0.55 8.47 7.42 1xjdA1 MET 525 HA -0.06 0.23 0.83 -0.75 4.52 4.77 1xjdA1 MET 525 HB2 -0.23 0.04 -0.07 -0.04 2.15 1.84 1xjdA1 MET 525 HB3 -0.11 0.03 0.03 -0.04 2.03 1.94 1xjdA1 MET 525 HG2 -0.11 0.08 -0.14 -0.04 2.63 2.42 1xjdA1 MET 525 HG3 -0.20 -0.18 -0.18 -0.04 2.56 1.97 1xjdA1 MET 525 HE3 -0.07 0.00 -0.03 -0.04 2.10 1.96 1xjdA1 CYS 526 H 0.04 0.20 -0.27 -0.55 8.50 7.92 1xjdA1 CYS 526 HA 0.06 0.26 0.48 -0.75 4.58 4.63 1xjdA1 CYS 526 HB2 0.11 0.02 -0.05 -0.04 2.97 3.02 1xjdA1 CYS 526 HB3 0.11 -0.02 -0.13 -0.04 2.97 2.89 1xjdA1 LYS 527 H 0.07 0.46 0.27 -0.55 8.42 8.66 1xjdA1 LYS 527 HA 0.03 0.11 0.80 -0.75 4.32 4.51 1xjdA1 LYS 527 HB2 0.03 0.06 -0.03 -0.04 1.87 1.89 1xjdA1 LYS 527 HB3 0.03 -0.11 0.15 -0.04 1.79 1.82 1xjdA1 LYS 527 HG2 -0.03 -0.07 -0.06 -0.04 1.46 1.25 1xjdA1 LYS 527 HG3 -0.01 0.20 -0.13 -0.04 1.46 1.49 1xjdA1 LYS 527 HD2 0.01 0.01 0.08 -0.04 1.69 1.75 1xjdA1 LYS 527 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1xjdA1 LYS 527 HE2 -0.04 -0.07 -0.00 -0.04 2.99 2.83 1xjdA1 LYS 527 HE3 -0.02 0.08 -0.01 -0.04 2.99 3.00 1xjdA1 GLU 528 H 0.02 0.11 0.07 -0.55 8.60 8.25 1xjdA1 GLU 528 HA 0.01 0.32 0.90 -0.75 4.29 4.76 1xjdA1 GLU 528 HB2 0.01 -0.02 0.01 -0.04 2.09 2.06 1xjdA1 GLU 528 HB3 0.00 -0.06 0.13 -0.04 1.99 2.03 1xjdA1 GLU 528 HG2 0.01 0.06 -0.10 -0.04 2.34 2.27 1xjdA1 GLU 528 HG3 0.03 -0.08 -0.28 -0.04 2.34 1.97 1xjdA1 ASN 529 H -0.01 0.19 0.16 -0.55 8.53 8.33 1xjdA1 ASN 529 HA -0.01 0.01 0.32 -0.75 4.76 4.32 1xjdA1 ASN 529 HB2 -0.00 -0.07 -0.27 -0.04 2.88 2.50 1xjdA1 ASN 529 HB3 -0.01 0.07 0.18 -0.04 2.79 2.99 1xjdA1 ASN 529 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 1xjdA1 ASN 529 HD22 -0.00 0.00 0.02 -0.04 7.74 7.71 1xjdA1 MET 530 H -0.01 0.70 -0.35 -0.55 8.47 8.26 1xjdA1 MET 530 HA -0.02 0.08 0.53 -0.75 4.52 4.35 1xjdA1 MET 530 HB2 -0.01 0.06 -0.23 -0.04 2.15 1.92 1xjdA1 MET 530 HB3 -0.01 -0.06 -0.08 -0.04 2.03 1.84 1xjdA1 MET 530 HG2 -0.01 0.18 -0.44 -0.04 2.63 2.32 1xjdA1 MET 530 HG3 0.00 -0.12 -0.15 -0.04 2.56 2.25 1xjdA1 MET 530 HE3 -0.07 -0.04 -0.12 -0.04 2.10 1.82 1xjdA1 LEU 531 H -0.02 0.40 -0.07 -0.55 8.37 8.13 1xjdA1 LEU 531 HA -0.03 0.21 0.90 -0.75 4.35 4.67 1xjdA1 LEU 531 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.56 1xjdA1 LEU 531 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1xjdA1 LEU 531 HG -0.02 -0.15 -0.59 -0.04 1.64 0.83 1xjdA1 LEU 531 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.80 1xjdA1 LEU 531 HD23 -0.04 0.08 -0.15 -0.04 0.89 0.74 1xjdA1 GLY 532 H -0.02 0.17 0.14 -0.55 8.43 8.17 1xjdA1 GLY 532 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1xjdA1 GLY 532 HA3 -0.01 0.00 0.51 -0.51 4.01 4.00 1xjdA1 ASP 533 H -0.01 0.11 0.19 -0.55 8.40 8.15 1xjdA1 ASP 533 HA 0.01 0.18 0.63 -0.75 4.63 4.69 1xjdA1 ASP 533 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 1xjdA1 ASP 533 HB3 0.00 -0.03 0.07 -0.04 2.70 2.69 1xjdA1 ALA 534 H -0.01 0.36 -0.53 -0.55 8.40 7.67 1xjdA1 ALA 534 HA -0.02 -0.02 0.44 -0.75 4.34 3.98 1xjdA1 ALA 534 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.42 1xjdA1 LYS 535 H -0.05 0.18 0.24 -0.55 8.42 8.24 1xjdA1 LYS 535 HA -0.10 0.21 0.70 -0.75 4.32 4.38 1xjdA1 LYS 535 HB2 -0.06 -0.05 -0.01 -0.04 1.87 1.71 1xjdA1 LYS 535 HB3 -0.11 -0.03 -0.09 -0.04 1.79 1.52 1xjdA1 LYS 535 HG2 -0.02 -0.06 -0.36 -0.04 1.46 0.98 1xjdA1 LYS 535 HG3 -0.02 0.15 -0.63 -0.04 1.46 0.92 1xjdA1 LYS 535 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.48 1xjdA1 LYS 535 HD3 -0.01 0.07 -0.29 -0.04 1.68 1.41 1xjdA1 LYS 535 HE2 0.02 -0.07 -0.14 -0.04 2.99 2.76 1xjdA1 LYS 535 HE3 0.01 0.06 -0.11 -0.04 2.99 2.91 1xjdA1 THR 536 H -0.42 0.65 0.37 -0.55 8.28 8.32 1xjdA1 THR 536 HA -0.17 0.19 0.85 -0.75 4.39 4.51 1xjdA1 THR 536 HB -0.16 0.05 -0.10 -0.04 4.32 4.06 1xjdA1 THR 536 HG23 -0.48 0.02 -0.11 -0.04 1.22 0.61 1xjdA1 ASN 537 H -0.14 0.13 0.09 -0.55 8.53 8.06 1xjdA1 ASN 537 HA -0.11 0.24 0.81 -0.75 4.76 4.95 1xjdA1 ASN 537 HB2 0.01 0.08 0.05 -0.04 2.88 2.98 1xjdA1 ASN 537 HB3 -0.06 0.01 -0.24 -0.04 2.79 2.46 1xjdA1 ASN 537 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1xjdA1 ASN 537 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.65 1xjdA1 PHE 539 HA -0.01 -0.07 0.11 -0.75 4.62 3.90 1xjdA1 PHE 539 HB2 -0.02 0.05 0.14 -0.04 3.15 3.29 1xjdA1 PHE 539 HB3 -0.00 -0.05 0.17 -0.04 3.06 3.13 1xjdA1 PHE 539 HD2 -0.06 0.04 -0.20 -0.04 7.28 7.03 1xjdA1 PHE 539 HE2 -0.15 -0.00 -0.13 -0.04 7.38 7.06 1xjdA1 PHE 539 HZ -0.39 -0.04 -0.10 -0.04 7.32 6.74 1xjdA1 CYS 540 H -0.39 0.19 0.14 -0.55 8.50 7.89 1xjdA1 CYS 540 HA -0.01 0.08 0.45 -0.75 4.58 4.36 1xjdA1 CYS 540 HB2 -0.02 -0.12 0.12 -0.04 2.97 2.91 1xjdA1 CYS 540 HB3 0.04 0.21 -0.10 -0.04 2.97 3.08 1xjdA1 GLY 541 H -0.04 0.10 0.10 -0.55 8.43 8.04 1xjdA1 GLY 541 HA2 -0.09 0.05 0.36 -0.51 4.01 3.83 1xjdA1 GLY 541 HA3 -0.11 0.22 0.82 -0.51 4.01 4.43 1xjdA1 THR 542 H 0.00 0.14 0.07 -0.55 8.28 7.95 1xjdA1 THR 542 HA 0.08 0.15 0.53 -0.75 4.39 4.40 1xjdA1 THR 542 HB 0.20 -0.03 0.09 -0.04 4.32 4.53 1xjdA1 THR 542 HG23 0.19 -0.04 -0.05 -0.04 1.22 1.27 1xjdA1 PRO 543 HA 0.30 0.12 0.29 -0.51 4.44 4.63 1xjdA1 PRO 543 HB2 0.08 0.03 -0.05 -0.04 2.28 2.30 1xjdA1 PRO 543 HB3 0.22 0.05 0.06 -0.04 2.02 2.31 1xjdA1 PRO 543 HG2 0.09 -0.02 0.07 -0.04 2.03 2.12 1xjdA1 PRO 543 HG3 0.08 0.05 0.07 -0.04 2.03 2.19 1xjdA1 PRO 543 HD2 0.11 0.04 0.26 -0.04 3.68 4.05 1xjdA1 PRO 543 HD3 0.16 0.26 0.21 -0.04 3.65 4.24 1xjdA1 ASP 544 H 0.13 0.05 -0.21 -0.55 8.40 7.82 1xjdA1 ASP 544 HA 0.04 0.11 0.33 -0.75 4.63 4.36 1xjdA1 ASP 544 HB2 -0.06 -0.09 0.01 -0.04 2.71 2.53 1xjdA1 ASP 544 HB3 -0.38 0.03 -0.04 -0.04 2.70 2.27 1xjdA1 TYR 545 H 0.33 0.34 -0.34 -0.55 8.29 8.07 1xjdA1 TYR 545 HA 0.25 0.20 0.79 -0.75 4.56 5.06 1xjdA1 TYR 545 HB2 0.08 -0.01 0.01 -0.04 3.06 3.09 1xjdA1 TYR 545 HB3 0.15 -0.03 0.15 -0.04 2.98 3.21 1xjdA1 TYR 545 HD2 0.09 0.05 0.03 -0.04 7.15 7.28 1xjdA1 TYR 545 HE2 0.06 -0.03 -0.04 -0.04 6.85 6.80 1xjdA1 ILE 546 H 0.15 0.29 -0.25 -0.55 8.25 7.89 1xjdA1 ILE 546 HA -0.08 -0.03 0.41 -0.75 4.18 3.72 1xjdA1 ILE 546 HB -0.10 0.06 0.00 -0.04 1.89 1.81 1xjdA1 ILE 546 HG12 -0.20 0.07 -0.29 -0.04 1.49 1.03 1xjdA1 ILE 546 HG13 0.04 0.04 -0.57 -0.04 1.21 0.68 1xjdA1 ILE 546 HG23 -0.52 0.02 -0.20 -0.04 0.93 0.19 1xjdA1 ILE 546 HD13 -0.17 0.03 -0.25 -0.04 0.88 0.45 1xjdA1 ALA 547 H -0.26 0.04 0.22 -0.55 8.40 7.85 1xjdA1 ALA 547 HA -1.56 0.24 0.47 -0.75 4.34 2.74 1xjdA1 ALA 547 HB3 -0.31 -0.00 0.18 -0.04 1.41 1.24 1xjdA1 PRO 548 HA -0.48 0.07 0.40 -0.51 4.44 3.91 1xjdA1 PRO 548 HB2 -0.38 0.00 -0.00 -0.04 2.28 1.86 1xjdA1 PRO 548 HB3 -0.61 0.22 0.03 -0.04 2.02 1.62 1xjdA1 PRO 548 HG2 -0.59 0.02 0.15 -0.04 2.03 1.56 1xjdA1 PRO 548 HG3 -1.04 0.15 0.07 -0.04 2.03 1.17 1xjdA1 PRO 548 HD2 -1.99 0.03 0.24 -0.04 3.68 1.92 1xjdA1 PRO 548 HD3 -2.87 0.27 0.16 -0.04 3.65 1.18 1xjdA1 GLU 549 H -0.37 0.16 -0.18 -0.55 8.60 7.66 1xjdA1 GLU 549 HA -0.15 0.10 0.37 -0.75 4.29 3.86 1xjdA1 GLU 549 HB2 -0.05 0.05 0.01 -0.04 2.09 2.06 1xjdA1 GLU 549 HB3 -0.10 0.08 0.11 -0.04 1.99 2.03 1xjdA1 GLU 549 HG2 -0.23 -0.04 -0.08 -0.04 2.34 1.95 1xjdA1 GLU 549 HG3 -0.04 -0.03 -0.05 -0.04 2.34 2.18 1xjdA1 ILE 550 H -0.35 0.21 -0.38 -0.55 8.25 7.18 1xjdA1 ILE 550 HA -0.15 0.17 0.46 -0.75 4.18 3.90 1xjdA1 ILE 550 HB -0.48 0.17 0.09 -0.04 1.89 1.63 1xjdA1 ILE 550 HG12 -0.85 0.07 -0.01 -0.04 1.49 0.65 1xjdA1 ILE 550 HG13 -0.70 -0.12 -0.01 -0.04 1.21 0.33 1xjdA1 ILE 550 HG23 -0.56 0.02 -0.15 -0.04 0.93 0.19 1xjdA1 ILE 550 HD13 -0.70 -0.03 0.07 -0.04 0.88 0.17 1xjdA1 LEU 551 H -0.32 0.32 -0.13 -0.55 8.37 7.69 1xjdA1 LEU 551 HA -0.10 0.02 0.36 -0.75 4.35 3.87 1xjdA1 LEU 551 HB2 -0.27 0.12 0.08 -0.04 1.64 1.54 1xjdA1 LEU 551 HB3 -0.22 -0.05 0.00 -0.04 1.64 1.33 1xjdA1 LEU 551 HG -0.43 0.12 -0.15 -0.04 1.64 1.14 1xjdA1 LEU 551 HD13 -0.26 0.00 -0.07 -0.04 0.93 0.56 1xjdA1 LEU 551 HD23 -0.85 -0.03 -0.08 -0.04 0.89 -0.10 1xjdA1 LEU 552 H -0.15 0.39 -0.38 -0.55 8.37 7.69 1xjdA1 LEU 552 HA -0.06 0.08 0.58 -0.75 4.35 4.19 1xjdA1 LEU 552 HB2 -0.09 0.02 0.04 -0.04 1.64 1.57 1xjdA1 LEU 552 HB3 -0.06 -0.07 0.11 -0.04 1.64 1.58 1xjdA1 LEU 552 HG -0.14 0.13 -0.03 -0.04 1.64 1.56 1xjdA1 LEU 552 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.71 1xjdA1 LEU 552 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 1xjdA1 GLY 553 H -0.03 0.38 -0.63 -0.55 8.43 7.60 1xjdA1 GLY 553 HA2 0.04 0.08 0.27 -0.51 4.01 3.89 1xjdA1 GLY 553 HA3 0.01 -0.02 0.37 -0.51 4.01 3.86 1xjdA1 GLN 554 H -0.00 0.56 0.03 -0.55 8.47 8.51 1xjdA1 GLN 554 HA 0.01 0.10 0.75 -0.75 4.36 4.46 1xjdA1 GLN 554 HB2 0.02 -0.05 -0.03 -0.04 2.15 2.05 1xjdA1 GLN 554 HB3 0.01 -0.02 0.06 -0.04 2.02 2.04 1xjdA1 GLN 554 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 1xjdA1 GLN 554 HG3 -0.03 0.05 -0.15 -0.04 2.39 2.23 1xjdA1 GLN 554 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.82 1xjdA1 GLN 554 HE22 -0.05 0.05 -0.03 -0.04 7.69 7.62 1xjdA1 LYS 555 H 0.01 0.05 0.16 -0.55 8.42 8.08 1xjdA1 LYS 555 HA -0.06 0.17 0.47 -0.75 4.32 4.15 1xjdA1 LYS 555 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.85 1xjdA1 LYS 555 HB3 -0.07 -0.01 -0.05 -0.04 1.79 1.61 1xjdA1 LYS 555 HG2 -0.06 0.02 -0.12 -0.04 1.46 1.26 1xjdA1 LYS 555 HG3 -0.02 0.01 0.03 -0.04 1.46 1.43 1xjdA1 LYS 555 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.57 1xjdA1 LYS 555 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 1xjdA1 LYS 555 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1xjdA1 LYS 555 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 1xjdA1 TYR 556 H -0.51 0.63 0.39 -0.55 8.29 8.25 1xjdA1 TYR 556 HA -0.03 0.16 0.89 -0.75 4.56 4.83 1xjdA1 TYR 556 HB2 -0.05 -0.17 0.11 -0.04 3.06 2.91 1xjdA1 TYR 556 HB3 -0.06 0.13 -0.26 -0.04 2.98 2.75 1xjdA1 TYR 556 HD2 -0.05 0.22 -0.13 -0.04 7.15 7.16 1xjdA1 TYR 556 HE2 -0.05 0.02 -0.11 -0.04 6.85 6.67 1xjdA1 ASN 557 H 0.14 0.05 0.14 -0.55 8.53 8.31 1xjdA1 ASN 557 HA 0.03 0.27 0.83 -0.75 4.76 5.14 1xjdA1 ASN 557 HB2 0.14 -0.02 0.20 -0.04 2.88 3.16 1xjdA1 ASN 557 HB3 0.04 0.26 -0.04 -0.04 2.79 3.01 1xjdA1 ASN 557 HD21 0.06 0.01 -0.03 -0.04 7.03 7.03 1xjdA1 ASN 557 HD22 0.08 0.16 -0.06 -0.04 7.74 7.89 1xjdA1 HIS 558 H 0.24 0.33 0.14 -0.55 8.41 8.56 1xjdA1 HIS 558 HA -0.15 -0.01 0.38 -0.75 4.63 4.10 1xjdA1 HIS 558 HB2 -1.46 -0.02 0.16 -0.04 3.26 1.90 1xjdA1 HIS 558 HB3 -0.49 0.14 0.15 -0.04 3.20 2.96 1xjdA1 HIS 558 HD2 -0.02 -0.02 0.09 -0.04 6.97 6.98 1xjdA1 HIS 558 HE1 0.17 0.22 0.08 -0.04 7.75 8.17 1xjdA1 SER 559 H -0.23 0.06 -0.53 -0.55 8.46 7.21 1xjdA1 SER 559 HA 0.10 0.11 0.36 -0.75 4.49 4.31 1xjdA1 SER 559 HB2 0.05 0.12 0.10 -0.04 3.95 4.18 1xjdA1 SER 559 HB3 -0.10 0.04 0.06 -0.04 3.93 3.88 1xjdA1 VAL 560 H 0.03 0.42 -0.21 -0.55 8.24 7.93 1xjdA1 VAL 560 HA 0.04 0.09 0.51 -0.75 4.13 4.01 1xjdA1 VAL 560 HB -0.20 -0.01 0.12 -0.04 2.12 2.00 1xjdA1 VAL 560 HG13 -0.44 0.02 0.04 -0.04 0.97 0.54 1xjdA1 VAL 560 HG23 -0.03 0.05 -0.05 -0.04 0.95 0.88 1xjdA1 ASP 561 H -0.01 0.44 -0.15 -0.55 8.40 8.14 1xjdA1 ASP 561 HA 0.05 0.01 0.51 -0.75 4.63 4.45 1xjdA1 ASP 561 HB2 -0.18 0.25 0.17 -0.04 2.71 2.91 1xjdA1 ASP 561 HB3 -0.21 -0.00 0.06 -0.04 2.70 2.50 1xjdA1 TRP 562 H 0.08 0.32 -0.21 -0.55 7.97 7.61 1xjdA1 TRP 562 HA 0.20 -0.00 0.48 -0.75 4.62 4.54 1xjdA1 TRP 562 HB2 0.11 0.15 0.14 -0.04 3.23 3.59 1xjdA1 TRP 562 HB3 0.12 0.14 0.12 -0.04 3.23 3.57 1xjdA1 TRP 562 HD1 -0.04 -0.04 -0.23 -0.04 7.22 6.87 1xjdA1 TRP 562 HE1 0.60 0.04 -0.11 -0.04 10.20 10.68 1xjdA1 TRP 562 HE3 -0.08 0.01 0.03 -0.04 7.59 7.50 1xjdA1 TRP 562 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 1xjdA1 TRP 562 HZ3 -0.82 -0.02 -0.03 -0.04 7.13 6.22 1xjdA1 TRP 562 HH2 -0.26 0.02 0.02 -0.04 7.19 6.93 1xjdA1 TRP 563 H 0.44 0.23 -0.28 -0.55 7.97 7.81 1xjdA1 TRP 563 HA 0.23 0.22 0.57 -0.75 4.62 4.89 1xjdA1 TRP 563 HB2 0.13 0.06 0.16 -0.04 3.23 3.53 1xjdA1 TRP 563 HB3 0.09 0.03 0.23 -0.04 3.23 3.54 1xjdA1 TRP 563 HD1 0.13 0.16 -0.41 -0.04 7.22 7.06 1xjdA1 TRP 563 HE1 0.02 0.07 -0.21 -0.04 10.20 10.05 1xjdA1 TRP 563 HE3 0.17 0.11 0.01 -0.04 7.59 7.85 1xjdA1 TRP 563 HZ2 -0.81 0.02 0.01 -0.04 7.44 6.61 1xjdA1 TRP 563 HZ3 0.18 0.06 -0.54 -0.04 7.13 6.79 1xjdA1 TRP 563 HH2 -0.08 0.14 0.01 -0.04 7.19 7.21 1xjdA1 SER 564 H 0.39 0.41 0.02 -0.55 8.46 8.72 1xjdA1 SER 564 HA 0.43 0.09 0.44 -0.75 4.49 4.71 1xjdA1 SER 564 HB2 0.20 -0.03 0.17 -0.04 3.95 4.25 1xjdA1 SER 564 HB3 0.23 0.16 0.13 -0.04 3.93 4.41 1xjdA1 PHE 565 H 0.33 0.49 -0.35 -0.55 8.34 8.25 1xjdA1 PHE 565 HA 0.11 -0.05 0.36 -0.75 4.62 4.29 1xjdA1 PHE 565 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 1xjdA1 PHE 565 HB3 0.25 0.19 0.11 -0.04 3.06 3.57 1xjdA1 PHE 565 HD2 0.20 0.05 -0.09 -0.04 7.28 7.40 1xjdA1 PHE 565 HE2 0.21 0.01 -0.04 -0.04 7.38 7.52 1xjdA1 PHE 565 HZ 0.33 -0.02 -0.09 -0.04 7.32 7.49 1xjdA1 GLY 566 H 0.12 0.47 -0.26 -0.55 8.43 8.22 1xjdA1 GLY 566 HA2 -0.33 -0.06 0.39 -0.51 4.01 3.49 1xjdA1 GLY 566 HA3 -0.56 0.17 0.30 -0.51 4.01 3.40 1xjdA1 VAL 567 H 0.03 0.52 -0.20 -0.55 8.24 8.03 1xjdA1 VAL 567 HA 0.14 0.03 0.42 -0.75 4.13 3.97 1xjdA1 VAL 567 HB 0.21 0.10 0.16 -0.04 2.12 2.55 1xjdA1 VAL 567 HG13 -0.32 -0.02 -0.08 -0.04 0.97 0.50 1xjdA1 VAL 567 HG23 0.10 0.09 0.04 -0.04 0.95 1.14 1xjdA1 LEU 568 H 0.17 0.67 -0.12 -0.55 8.37 8.55 1xjdA1 LEU 568 HA 0.23 -0.08 0.37 -0.75 4.35 4.11 1xjdA1 LEU 568 HB2 0.24 0.10 0.02 -0.04 1.64 1.95 1xjdA1 LEU 568 HB3 0.02 0.16 0.10 -0.04 1.64 1.88 1xjdA1 LEU 568 HG 0.15 -0.16 -0.08 -0.04 1.64 1.52 1xjdA1 LEU 568 HD13 0.10 -0.01 -0.29 -0.04 0.93 0.69 1xjdA1 LEU 568 HD23 0.09 0.00 -0.29 -0.04 0.89 0.65 1xjdA1 LEU 569 H -0.21 0.76 -0.11 -0.55 8.37 8.26 1xjdA1 LEU 569 HA -0.06 -0.03 0.42 -0.75 4.35 3.93 1xjdA1 LEU 569 HB2 -0.59 -0.01 0.05 -0.04 1.64 1.05 1xjdA1 LEU 569 HB3 -0.30 0.13 0.13 -0.04 1.64 1.56 1xjdA1 LEU 569 HG -0.08 0.01 -0.24 -0.04 1.64 1.28 1xjdA1 LEU 569 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1xjdA1 LEU 569 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.65 1xjdA1 TYR 570 H 0.10 0.71 -0.10 -0.55 8.29 8.45 1xjdA1 TYR 570 HA 0.00 -0.05 0.41 -0.75 4.56 4.17 1xjdA1 TYR 570 HB2 0.13 0.05 0.15 -0.04 3.06 3.35 1xjdA1 TYR 570 HB3 0.02 0.14 0.24 -0.04 2.98 3.34 1xjdA1 TYR 570 HD2 0.02 0.08 -0.15 -0.04 7.15 7.05 1xjdA1 TYR 570 HE2 -0.36 0.04 -0.30 -0.04 6.85 6.19 1xjdA1 GLU 571 H 0.16 0.58 -0.16 -0.55 8.60 8.63 1xjdA1 GLU 571 HA 0.11 0.16 0.40 -0.75 4.29 4.21 1xjdA1 GLU 571 HB2 0.09 0.07 0.11 -0.04 2.09 2.32 1xjdA1 GLU 571 HB3 0.05 -0.08 -0.10 -0.04 1.99 1.82 1xjdA1 GLU 571 HG2 0.03 0.02 -0.23 -0.04 2.34 2.12 1xjdA1 GLU 571 HG3 0.05 0.34 0.08 -0.04 2.34 2.77 1xjdA1 MET 572 H 0.05 0.51 -0.14 -0.55 8.47 8.34 1xjdA1 MET 572 HA -0.16 0.01 0.40 -0.75 4.52 4.02 1xjdA1 MET 572 HB2 0.13 0.13 0.15 -0.04 2.15 2.52 1xjdA1 MET 572 HB3 0.33 -0.11 0.01 -0.04 2.03 2.22 1xjdA1 MET 572 HG2 0.15 -0.07 -0.01 -0.04 2.63 2.66 1xjdA1 MET 572 HG3 0.14 0.21 0.02 -0.04 2.56 2.89 1xjdA1 MET 572 HE3 0.18 -0.00 -0.08 -0.04 2.10 2.16 1xjdA1 LEU 573 H -0.00 0.44 -0.23 -0.55 8.37 8.04 1xjdA1 LEU 573 HA 0.11 0.18 0.69 -0.75 4.35 4.58 1xjdA1 LEU 573 HB2 -0.08 0.13 0.12 -0.04 1.64 1.78 1xjdA1 LEU 573 HB3 0.06 -0.09 0.00 -0.04 1.64 1.57 1xjdA1 LEU 573 HG 0.05 0.02 -0.04 -0.04 1.64 1.63 1xjdA1 LEU 573 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1xjdA1 LEU 573 HD23 0.09 0.00 -0.05 -0.04 0.89 0.88 1xjdA1 ILE 574 H -0.10 0.52 0.10 -0.55 8.25 8.22 1xjdA1 ILE 574 HA 0.23 0.13 0.89 -0.75 4.18 4.67 1xjdA1 ILE 574 HB -0.36 0.12 0.07 -0.04 1.89 1.68 1xjdA1 ILE 574 HG12 -0.61 0.04 0.03 -0.04 1.49 0.91 1xjdA1 ILE 574 HG13 -1.29 0.03 0.02 -0.04 1.21 -0.06 1xjdA1 ILE 574 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1xjdA1 ILE 574 HD13 -0.40 -0.00 -0.10 -0.04 0.88 0.34 1xjdA1 GLY 575 H -0.01 0.47 0.14 -0.55 8.43 8.49 1xjdA1 GLY 575 HA2 -0.03 0.04 0.43 -0.51 4.01 3.94 1xjdA1 GLY 575 HA3 0.02 0.24 0.59 -0.51 4.01 4.35 1xjdA1 GLN 576 H 0.07 0.15 -0.26 -0.55 8.47 7.89 1xjdA1 GLN 576 HA 0.06 0.11 0.73 -0.75 4.36 4.50 1xjdA1 GLN 576 HB2 0.20 -0.01 -0.17 -0.04 2.15 2.13 1xjdA1 GLN 576 HB3 0.18 -0.01 -0.00 -0.04 2.02 2.15 1xjdA1 GLN 576 HG2 0.07 0.00 -0.07 -0.04 2.40 2.37 1xjdA1 GLN 576 HG3 0.09 0.14 -0.39 -0.04 2.39 2.19 1xjdA1 GLN 576 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1xjdA1 GLN 576 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.69 1xjdA1 SER 577 H -0.03 0.10 0.08 -0.55 8.46 8.06 1xjdA1 SER 577 HA -0.11 0.13 0.55 -0.75 4.49 4.30 1xjdA1 SER 577 HB2 -0.25 -0.00 0.06 -0.04 3.95 3.72 1xjdA1 SER 577 HB3 -0.26 0.07 0.06 -0.04 3.93 3.75 1xjdA1 PRO 578 HA -1.16 0.07 0.46 -0.51 4.44 3.31 1xjdA1 PRO 578 HB2 -2.04 0.06 -0.01 -0.04 2.28 0.25 1xjdA1 PRO 578 HB3 -2.48 0.01 0.08 -0.04 2.02 -0.40 1xjdA1 PRO 578 HG2 -0.73 0.07 0.08 -0.04 2.03 1.41 1xjdA1 PRO 578 HG3 -0.51 0.03 0.08 -0.04 2.03 1.59 1xjdA1 PRO 578 HD2 -0.33 0.05 0.25 -0.04 3.68 3.61 1xjdA1 PRO 578 HD3 -0.32 0.18 0.22 -0.04 3.65 3.69 1xjdA1 PHE 579 H -0.48 0.14 -0.15 -0.55 8.34 7.30 1xjdA1 PHE 579 HA -0.22 0.15 0.84 -0.75 4.62 4.64 1xjdA1 PHE 579 HB2 -0.11 0.01 0.03 -0.04 3.15 3.03 1xjdA1 PHE 579 HB3 -0.06 0.01 -0.12 -0.04 3.06 2.84 1xjdA1 PHE 579 HD2 -0.12 0.00 -0.15 -0.04 7.28 6.98 1xjdA1 PHE 579 HE2 -0.45 0.12 -0.10 -0.04 7.38 6.90 1xjdA1 PHE 579 HZ -0.81 0.02 -0.02 -0.04 7.32 6.47 1xjdA1 HIS 580 H 0.11 0.17 0.08 -0.55 8.41 8.22 1xjdA1 HIS 580 HA 0.00 0.22 0.91 -0.75 4.63 5.00 1xjdA1 HIS 580 HB2 -0.01 -0.01 -0.07 -0.04 3.26 3.13 1xjdA1 HIS 580 HB3 -0.02 -0.10 0.02 -0.04 3.20 3.06 1xjdA1 HIS 580 HD2 -0.03 -0.04 -0.05 -0.04 6.97 6.80 1xjdA1 HIS 580 HE1 -0.07 0.01 -0.08 -0.04 7.75 7.57 1xjdA1 GLY 581 H 0.11 0.28 0.06 -0.55 8.43 8.34 1xjdA1 GLY 581 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 1xjdA1 GLY 581 HA3 0.02 0.05 0.19 -0.51 4.01 3.76 1xjdA1 GLN 582 H -0.01 0.14 0.14 -0.55 8.47 8.19 1xjdA1 GLN 582 HA -0.01 0.13 0.48 -0.75 4.36 4.21 1xjdA1 GLN 582 HB2 -0.02 0.01 0.14 -0.04 2.15 2.23 1xjdA1 GLN 582 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.95 1xjdA1 GLN 582 HG2 -0.02 0.01 0.02 -0.04 2.40 2.36 1xjdA1 GLN 582 HG3 -0.02 0.01 0.07 -0.04 2.39 2.41 1xjdA1 GLN 582 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 1xjdA1 GLN 582 HE22 -0.02 -0.00 0.06 -0.04 7.69 7.68 1xjdA1 ASP 583 H -0.04 -0.00 -0.09 -0.55 8.40 7.71 1xjdA1 ASP 583 HA -0.06 0.29 0.62 -0.75 4.63 4.72 1xjdA1 ASP 583 HB2 -0.07 -0.06 0.16 -0.04 2.71 2.70 1xjdA1 ASP 583 HB3 -0.04 0.17 -0.05 -0.04 2.70 2.74 1xjdA1 GLU 584 H -0.14 0.23 0.12 -0.55 8.60 8.27 1xjdA1 GLU 584 HA -0.37 0.13 0.35 -0.75 4.29 3.65 1xjdA1 GLU 584 HB2 -0.24 -0.01 0.12 -0.04 2.09 1.92 1xjdA1 GLU 584 HB3 -0.75 0.10 -0.00 -0.04 1.99 1.29 1xjdA1 GLU 584 HG2 -0.19 0.02 0.02 -0.04 2.34 2.15 1xjdA1 GLU 584 HG3 -0.12 -0.03 0.07 -0.04 2.34 2.22 1xjdA1 GLU 585 H -0.16 0.09 -0.14 -0.55 8.60 7.84 1xjdA1 GLU 585 HA -0.07 0.16 0.38 -0.75 4.29 4.01 1xjdA1 GLU 585 HB2 -0.04 -0.06 0.02 -0.04 2.09 1.97 1xjdA1 GLU 585 HB3 0.01 0.09 0.01 -0.04 1.99 2.06 1xjdA1 GLU 585 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 1xjdA1 GLU 585 HG3 -0.06 -0.07 0.05 -0.04 2.34 2.22 1xjdA1 GLU 586 H -0.07 0.02 -0.27 -0.55 8.60 7.73 1xjdA1 GLU 586 HA 0.01 0.12 0.46 -0.75 4.29 4.13 1xjdA1 GLU 586 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.11 1xjdA1 GLU 586 HB3 -0.02 -0.11 0.17 -0.04 1.99 1.99 1xjdA1 GLU 586 HG2 0.02 0.17 0.03 -0.04 2.34 2.52 1xjdA1 GLU 586 HG3 -0.05 0.07 0.08 -0.04 2.34 2.40 1xjdA1 LEU 587 H -0.10 0.37 -0.20 -0.55 8.37 7.90 1xjdA1 LEU 587 HA 0.06 0.26 0.16 -0.75 4.35 4.07 1xjdA1 LEU 587 HB2 -0.05 -0.04 -0.16 -0.04 1.64 1.35 1xjdA1 LEU 587 HB3 -0.24 0.03 0.08 -0.04 1.64 1.47 1xjdA1 LEU 587 HG 0.14 0.08 -0.40 -0.04 1.64 1.42 1xjdA1 LEU 587 HD13 0.07 -0.00 -0.23 -0.04 0.93 0.73 1xjdA1 LEU 587 HD23 -0.01 -0.03 -0.34 -0.04 0.89 0.47 1xjdA1 PHE 588 H -0.11 0.62 -0.14 -0.55 8.34 8.15 1xjdA1 PHE 588 HA -0.04 0.07 0.32 -0.75 4.62 4.22 1xjdA1 PHE 588 HB2 0.03 0.04 0.12 -0.04 3.15 3.30 1xjdA1 PHE 588 HB3 0.00 0.01 -0.01 -0.04 3.06 3.02 1xjdA1 PHE 588 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.16 1xjdA1 PHE 588 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.36 1xjdA1 PHE 588 HZ 0.22 -0.02 -0.05 -0.04 7.32 7.43 1xjdA1 HIS 589 H 0.22 0.39 -0.24 -0.55 8.41 8.24 1xjdA1 HIS 589 HA 0.04 0.04 0.44 -0.75 4.63 4.39 1xjdA1 HIS 589 HB2 0.04 -0.02 0.12 -0.04 3.26 3.36 1xjdA1 HIS 589 HB3 0.03 0.09 0.20 -0.04 3.20 3.47 1xjdA1 HIS 589 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 1xjdA1 HIS 589 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 1xjdA1 SER 590 H 0.18 0.53 -0.19 -0.55 8.46 8.43 1xjdA1 SER 590 HA 0.14 -0.10 0.46 -0.75 4.49 4.24 1xjdA1 SER 590 HB2 0.18 0.02 0.20 -0.04 3.95 4.30 1xjdA1 SER 590 HB3 0.15 0.20 0.22 -0.04 3.93 4.45 1xjdA1 ILE 591 H -0.02 0.55 -0.10 -0.55 8.25 8.12 1xjdA1 ILE 591 HA -1.10 0.03 0.37 -0.75 4.18 2.73 1xjdA1 ILE 591 HB -0.13 0.03 0.09 -0.04 1.89 1.84 1xjdA1 ILE 591 HG12 -0.26 -0.02 -0.02 -0.04 1.49 1.14 1xjdA1 ILE 591 HG13 -0.00 0.05 -0.02 -0.04 1.21 1.19 1xjdA1 ILE 591 HG23 -0.42 0.02 -0.14 -0.04 0.93 0.35 1xjdA1 ILE 591 HD13 0.15 0.01 -0.11 -0.04 0.88 0.88 1xjdA1 ARG 592 H -0.16 0.35 -0.33 -0.55 8.46 7.77 1xjdA1 ARG 592 HA -0.23 0.04 0.55 -0.75 4.34 3.96 1xjdA1 ARG 592 HB2 -0.19 0.05 0.15 -0.04 1.90 1.87 1xjdA1 ARG 592 HB3 -0.15 -0.09 0.02 -0.04 1.80 1.55 1xjdA1 ARG 592 HG2 -0.20 -0.06 -0.02 -0.04 1.67 1.35 1xjdA1 ARG 592 HG3 -0.12 0.23 0.03 -0.04 1.67 1.76 1xjdA1 ARG 592 HD2 -0.10 -0.04 -0.06 -0.04 3.22 2.99 1xjdA1 ARG 592 HD3 -0.09 0.00 -0.14 -0.04 3.22 2.95 1xjdA1 MET 593 H -0.20 0.34 -0.04 -0.55 8.47 8.02 1xjdA1 MET 593 HA -0.07 0.22 1.15 -0.75 4.52 5.05 1xjdA1 MET 593 HB2 -0.32 -0.00 0.07 -0.04 2.15 1.86 1xjdA1 MET 593 HB3 -0.09 -0.09 -0.00 -0.04 2.03 1.81 1xjdA1 MET 593 HG2 -0.37 -0.00 -0.17 -0.04 2.63 2.05 1xjdA1 MET 593 HG3 -0.44 -0.09 -0.03 -0.04 2.56 1.97 1xjdA1 MET 593 HE3 -0.01 -0.03 -0.01 -0.04 2.10 2.01 1xjdA1 ASP 594 H 0.02 0.27 0.21 -0.55 8.40 8.36 1xjdA1 ASP 594 HA 0.08 0.02 0.53 -0.75 4.63 4.51 1xjdA1 ASP 594 HB2 0.23 0.12 0.09 -0.04 2.71 3.10 1xjdA1 ASP 594 HB3 0.11 0.01 0.04 -0.04 2.70 2.83 1xjdA1 ASN 595 H 0.08 0.08 0.18 -0.55 8.53 8.32 1xjdA1 ASN 595 HA 0.10 0.23 0.82 -0.75 4.76 5.15 1xjdA1 ASN 595 HB2 0.07 -0.11 0.17 -0.04 2.88 2.97 1xjdA1 ASN 595 HB3 0.09 0.06 0.03 -0.04 2.79 2.93 1xjdA1 ASN 595 HD21 0.08 -0.02 0.01 -0.04 7.03 7.06 1xjdA1 ASN 595 HD22 0.08 -0.07 0.02 -0.04 7.74 7.73 1xjdA1 PRO 596 HA -0.45 0.14 0.47 -0.51 4.44 4.09 1xjdA1 PRO 596 HB2 -0.83 -0.04 -0.08 -0.04 2.28 1.29 1xjdA1 PRO 596 HB3 -1.13 0.00 0.09 -0.04 2.02 0.93 1xjdA1 PRO 596 HG2 -1.26 0.01 0.01 -0.04 2.03 0.75 1xjdA1 PRO 596 HG3 -1.61 0.09 -0.06 -0.04 2.03 0.40 1xjdA1 PRO 596 HD2 -0.06 0.03 0.16 -0.04 3.68 3.77 1xjdA1 PRO 596 HD3 -0.01 0.33 0.20 -0.04 3.65 4.14 1xjdA1 PHE 597 H -0.09 0.16 0.17 -0.55 8.34 8.03 1xjdA1 PHE 597 HA -0.16 0.10 0.67 -0.75 4.62 4.48 1xjdA1 PHE 597 HB2 -0.07 0.01 0.07 -0.04 3.15 3.12 1xjdA1 PHE 597 HB3 -0.05 0.01 0.12 -0.04 3.06 3.09 1xjdA1 PHE 597 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 1xjdA1 PHE 597 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.19 1xjdA1 PHE 597 HZ -0.04 -0.09 -0.06 -0.04 7.32 7.09 1xjdA1 TYR 598 H -0.51 0.19 0.11 -0.55 8.29 7.53 1xjdA1 TYR 598 HA -0.50 0.22 0.91 -0.75 4.56 4.44 1xjdA1 TYR 598 HB2 -0.30 -0.04 0.10 -0.04 3.06 2.78 1xjdA1 TYR 598 HB3 -0.33 0.01 0.00 -0.04 2.98 2.62 1xjdA1 TYR 598 HD2 -0.11 -0.02 -0.04 -0.04 7.15 6.93 1xjdA1 TYR 598 HE2 0.12 -0.01 -0.07 -0.04 6.85 6.84 1xjdA1 PRO 599 HA -0.55 0.06 0.46 -0.51 4.44 3.90 1xjdA1 PRO 599 HB2 -2.23 -0.10 0.02 -0.04 2.28 -0.07 1xjdA1 PRO 599 HB3 -0.76 0.03 0.10 -0.04 2.02 1.35 1xjdA1 PRO 599 HG2 -0.72 0.12 0.05 -0.04 2.03 1.45 1xjdA1 PRO 599 HG3 -0.11 0.07 -0.00 -0.04 2.03 1.94 1xjdA1 PRO 599 HD2 -0.74 0.06 0.17 -0.04 3.68 3.14 1xjdA1 PRO 599 HD3 -0.57 0.36 0.11 -0.04 3.65 3.52 1xjdA1 ARG 600 H -0.18 0.14 0.17 -0.55 8.46 8.05 1xjdA1 ARG 600 HA -0.14 0.16 0.41 -0.75 4.34 4.01 1xjdA1 ARG 600 HB2 0.05 -0.03 0.11 -0.04 1.90 1.99 1xjdA1 ARG 600 HB3 0.02 0.02 0.06 -0.04 1.80 1.86 1xjdA1 ARG 600 HG2 0.02 -0.00 0.05 -0.04 1.67 1.70 1xjdA1 ARG 600 HG3 -0.04 0.06 0.06 -0.04 1.67 1.71 1xjdA1 ARG 600 HD2 0.05 0.05 0.05 -0.04 3.22 3.33 1xjdA1 ARG 600 HD3 0.06 -0.06 0.11 -0.04 3.22 3.30 1xjdA1 TRP 601 H -0.54 0.02 -0.35 -0.55 7.97 6.54 1xjdA1 TRP 601 HA -0.02 0.17 0.64 -0.75 4.62 4.66 1xjdA1 TRP 601 HB2 -0.01 -0.01 0.08 -0.04 3.23 3.25 1xjdA1 TRP 601 HB3 -0.00 -0.01 0.03 -0.04 3.23 3.20 1xjdA1 TRP 601 HD1 0.02 -0.03 0.00 -0.04 7.22 7.17 1xjdA1 TRP 601 HE1 0.04 0.03 0.01 -0.04 10.20 10.24 1xjdA1 TRP 601 HE3 -0.03 -0.10 -0.39 -0.04 7.59 7.04 1xjdA1 TRP 601 HZ2 0.01 0.06 0.02 -0.04 7.44 7.49 1xjdA1 TRP 601 HZ3 -0.04 -0.00 -0.02 -0.04 7.13 7.03 1xjdA1 TRP 601 HH2 -0.05 0.32 0.13 -0.04 7.19 7.54 1xjdA1 LEU 602 H -0.51 0.40 -0.40 -0.55 8.37 7.32 1xjdA1 LEU 602 HA 0.00 -0.00 0.51 -0.75 4.35 4.10 1xjdA1 LEU 602 HB2 -0.67 -0.00 0.06 -0.04 1.64 0.99 1xjdA1 LEU 602 HB3 -0.32 0.12 0.05 -0.04 1.64 1.44 1xjdA1 LEU 602 HG -0.15 0.03 -0.21 -0.04 1.64 1.27 1xjdA1 LEU 602 HD13 -0.09 -0.03 -0.00 -0.04 0.93 0.77 1xjdA1 LEU 602 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.65 1xjdA1 GLU 603 H 0.05 0.09 0.20 -0.55 8.60 8.39 1xjdA1 GLU 603 HA -0.00 0.11 0.39 -0.75 4.29 4.03 1xjdA1 GLU 603 HB2 0.03 0.10 0.19 -0.04 2.09 2.38 1xjdA1 GLU 603 HB3 -0.01 -0.12 0.10 -0.04 1.99 1.91 1xjdA1 GLU 603 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 1xjdA1 GLU 603 HG3 -0.01 -0.21 0.05 -0.04 2.34 2.12 1xjdA1 LYS 604 H -0.03 0.18 0.19 -0.55 8.42 8.20 1xjdA1 LYS 604 HA -0.08 0.18 0.41 -0.75 4.32 4.07 1xjdA1 LYS 604 HB2 -0.03 -0.01 0.19 -0.04 1.87 1.98 1xjdA1 LYS 604 HB3 -0.04 0.02 -0.03 -0.04 1.79 1.70 1xjdA1 LYS 604 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 1xjdA1 LYS 604 HG3 -0.06 0.01 0.05 -0.04 1.46 1.43 1xjdA1 LYS 604 HD2 -0.07 0.06 0.01 -0.04 1.69 1.66 1xjdA1 LYS 604 HD3 -0.04 -0.01 0.06 -0.04 1.68 1.66 1xjdA1 LYS 604 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 1xjdA1 LYS 604 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1xjdA1 GLU 605 H -0.02 0.12 -0.08 -0.55 8.60 8.07 1xjdA1 GLU 605 HA 0.04 0.12 0.44 -0.75 4.29 4.14 1xjdA1 GLU 605 HB2 0.00 0.04 -0.05 -0.04 2.09 2.05 1xjdA1 GLU 605 HB3 0.06 -0.05 0.00 -0.04 1.99 1.97 1xjdA1 GLU 605 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.26 1xjdA1 GLU 605 HG3 -0.02 0.09 -0.07 -0.04 2.34 2.30 1xjdA1 ALA 606 H -0.05 0.15 -0.45 -0.55 8.40 7.50 1xjdA1 ALA 606 HA -0.12 0.07 0.50 -0.75 4.34 4.05 1xjdA1 ALA 606 HB3 -0.06 0.05 0.03 -0.04 1.41 1.39 1xjdA1 LYS 607 H -0.13 0.51 -0.08 -0.55 8.42 8.17 1xjdA1 LYS 607 HA -0.30 0.06 0.34 -0.75 4.32 3.67 1xjdA1 LYS 607 HB2 -0.29 0.07 0.00 -0.04 1.87 1.60 1xjdA1 LYS 607 HB3 -0.21 0.06 0.11 -0.04 1.79 1.71 1xjdA1 LYS 607 HG2 -0.39 -0.02 -0.31 -0.04 1.46 0.69 1xjdA1 LYS 607 HG3 -1.11 -0.01 -0.02 -0.04 1.46 0.28 1xjdA1 LYS 607 HD2 -0.33 0.05 -0.05 -0.04 1.69 1.32 1xjdA1 LYS 607 HD3 -0.22 -0.03 -0.05 -0.04 1.68 1.34 1xjdA1 LYS 607 HE2 -0.24 -0.03 -0.06 -0.04 2.99 2.62 1xjdA1 LYS 607 HE3 -0.50 0.03 -0.04 -0.04 2.99 2.44 1xjdA1 ASP 608 H -0.09 0.48 -0.24 -0.55 8.40 8.01 1xjdA1 ASP 608 HA -0.07 0.05 0.38 -0.75 4.63 4.24 1xjdA1 ASP 608 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 1xjdA1 ASP 608 HB3 0.11 0.03 0.11 -0.04 2.70 2.91 1xjdA1 LEU 609 H -0.13 0.36 -0.31 -0.55 8.37 7.74 1xjdA1 LEU 609 HA -0.38 0.01 0.44 -0.75 4.35 3.67 1xjdA1 LEU 609 HB2 -0.89 -0.04 0.14 -0.04 1.64 0.80 1xjdA1 LEU 609 HB3 -0.27 0.12 0.19 -0.04 1.64 1.64 1xjdA1 LEU 609 HG -0.11 0.04 -0.24 -0.04 1.64 1.28 1xjdA1 LEU 609 HD13 -0.19 -0.02 0.02 -0.04 0.93 0.70 1xjdA1 LEU 609 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 1xjdA1 LEU 610 H -0.14 0.53 -0.11 -0.55 8.37 8.10 1xjdA1 LEU 610 HA -0.33 0.01 0.39 -0.75 4.35 3.67 1xjdA1 LEU 610 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 1xjdA1 LEU 610 HB3 0.25 0.01 -0.01 -0.04 1.64 1.85 1xjdA1 LEU 610 HG -0.07 0.05 0.04 -0.04 1.64 1.62 1xjdA1 LEU 610 HD13 0.18 -0.01 -0.08 -0.04 0.93 0.98 1xjdA1 LEU 610 HD23 -0.14 -0.02 0.01 -0.04 0.89 0.70 1xjdA1 VAL 611 H -0.09 0.56 -0.17 -0.55 8.24 7.98 1xjdA1 VAL 611 HA 0.19 0.07 0.37 -0.75 4.13 4.01 1xjdA1 VAL 611 HB -0.04 0.05 0.12 -0.04 2.12 2.20 1xjdA1 VAL 611 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.85 1xjdA1 VAL 611 HG23 -0.18 0.07 0.01 -0.04 0.95 0.81 1xjdA1 LYS 612 H -0.03 0.44 -0.24 -0.55 8.42 8.04 1xjdA1 LYS 612 HA 0.04 0.06 0.50 -0.75 4.32 4.17 1xjdA1 LYS 612 HB2 -0.01 0.14 0.19 -0.04 1.87 2.14 1xjdA1 LYS 612 HB3 0.02 -0.13 0.12 -0.04 1.79 1.75 1xjdA1 LYS 612 HG2 0.04 -0.03 0.06 -0.04 1.46 1.48 1xjdA1 LYS 612 HG3 0.04 0.07 0.07 -0.04 1.46 1.59 1xjdA1 LYS 612 HD2 0.17 0.02 -0.04 -0.04 1.69 1.80 1xjdA1 LYS 612 HD3 0.10 -0.07 0.01 -0.04 1.68 1.69 1xjdA1 LYS 612 HE2 0.07 -0.06 -0.02 -0.04 2.99 2.94 1xjdA1 LYS 612 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1xjdA1 LEU 613 H -0.13 0.31 -0.34 -0.55 8.37 7.66 1xjdA1 LEU 613 HA 0.02 0.06 0.74 -0.75 4.35 4.41 1xjdA1 LEU 613 HB2 -0.47 0.07 0.20 -0.04 1.64 1.40 1xjdA1 LEU 613 HB3 -0.24 -0.01 0.11 -0.04 1.64 1.46 1xjdA1 LEU 613 HG -0.03 0.07 -0.02 -0.04 1.64 1.62 1xjdA1 LEU 613 HD13 0.08 -0.05 -0.11 -0.04 0.93 0.81 1xjdA1 LEU 613 HD23 0.23 0.04 0.02 -0.04 0.89 1.14 1xjdA1 PHE 614 H -0.08 0.45 -0.10 -0.55 8.34 8.06 1xjdA1 PHE 614 HA -0.40 0.12 0.61 -0.75 4.62 4.19 1xjdA1 PHE 614 HB2 0.04 0.02 0.13 -0.04 3.15 3.30 1xjdA1 PHE 614 HB3 0.06 0.00 0.20 -0.04 3.06 3.28 1xjdA1 PHE 614 HD2 -0.85 0.01 -0.09 -0.04 7.28 6.31 1xjdA1 PHE 614 HE2 -0.37 -0.03 -0.09 -0.04 7.38 6.85 1xjdA1 PHE 614 HZ -0.30 -0.00 -0.27 -0.04 7.32 6.71 1xjdA1 VAL 615 H 0.23 0.17 -0.82 -0.55 8.24 7.28 1xjdA1 VAL 615 HA 0.23 0.02 0.53 -0.75 4.13 4.15 1xjdA1 VAL 615 HB 0.15 0.04 -0.05 -0.04 2.12 2.22 1xjdA1 VAL 615 HG13 0.10 -0.02 -0.24 -0.04 0.97 0.77 1xjdA1 VAL 615 HG23 0.10 0.03 0.02 -0.04 0.95 1.06 1xjdA1 ARG 616 H 0.19 0.13 0.14 -0.55 8.46 8.37 1xjdA1 ARG 616 HA 0.06 0.10 0.36 -0.75 4.34 4.11 1xjdA1 ARG 616 HB2 0.06 -0.06 0.17 -0.04 1.90 2.04 1xjdA1 ARG 616 HB3 -0.01 -0.06 -0.06 -0.04 1.80 1.63 1xjdA1 ARG 616 HG2 -0.03 0.05 0.07 -0.04 1.67 1.72 1xjdA1 ARG 616 HG3 -0.14 -0.06 0.07 -0.04 1.67 1.50 1xjdA1 ARG 616 HD2 0.27 0.02 -0.02 -0.04 3.22 3.44 1xjdA1 ARG 616 HD3 0.14 -0.07 0.08 -0.04 3.22 3.33 1xjdA1 GLU 617 H 0.06 0.06 -0.09 -0.55 8.60 8.09 1xjdA1 GLU 617 HA 0.01 0.11 0.46 -0.75 4.29 4.11 1xjdA1 GLU 617 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 1xjdA1 GLU 617 HB3 0.04 0.01 0.09 -0.04 1.99 2.10 1xjdA1 GLU 617 HG2 0.02 0.06 -0.05 -0.04 2.34 2.33 1xjdA1 GLU 617 HG3 0.03 -0.26 -0.23 -0.04 2.34 1.84 1xjdA1 PRO 618 HA 0.08 0.18 0.41 -0.51 4.44 4.60 1xjdA1 PRO 618 HB2 0.02 -0.04 0.01 -0.04 2.28 2.23 1xjdA1 PRO 618 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1xjdA1 PRO 618 HG2 0.01 -0.04 0.11 -0.04 2.03 2.07 1xjdA1 PRO 618 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 1xjdA1 PRO 618 HD2 -0.01 0.02 0.28 -0.04 3.68 3.93 1xjdA1 PRO 618 HD3 -0.03 0.33 0.33 -0.04 3.65 4.24 1xjdA1 GLU 619 H 0.02 0.11 -0.24 -0.55 8.60 7.95 1xjdA1 GLU 619 HA 0.02 0.12 0.42 -0.75 4.29 4.09 1xjdA1 GLU 619 HB2 0.02 0.00 -0.04 -0.04 2.09 2.03 1xjdA1 GLU 619 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 1xjdA1 GLU 619 HG2 0.02 0.01 -0.03 -0.04 2.34 2.29 1xjdA1 GLU 619 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1xjdA1 LYS 620 H 0.04 0.43 -0.50 -0.55 8.42 7.84 1xjdA1 LYS 620 HA 0.02 0.15 0.83 -0.75 4.32 4.57 1xjdA1 LYS 620 HB2 0.05 0.08 -0.00 -0.04 1.87 1.95 1xjdA1 LYS 620 HB3 0.04 -0.02 0.12 -0.04 1.79 1.89 1xjdA1 LYS 620 HG2 0.02 0.02 -0.08 -0.04 1.46 1.38 1xjdA1 LYS 620 HG3 0.02 -0.10 -0.23 -0.04 1.46 1.11 1xjdA1 LYS 620 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1xjdA1 LYS 620 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1xjdA1 LYS 620 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1xjdA1 LYS 620 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.89 1xjdA1 ARG 621 H 0.05 0.29 -0.25 -0.55 8.46 8.00 1xjdA1 ARG 621 HA 0.07 0.20 0.74 -0.75 4.34 4.60 1xjdA1 ARG 621 HB2 0.15 0.10 0.04 -0.04 1.90 2.15 1xjdA1 ARG 621 HB3 0.10 -0.06 0.18 -0.04 1.80 1.98 1xjdA1 ARG 621 HG2 0.14 0.15 -0.04 -0.04 1.67 1.87 1xjdA1 ARG 621 HG3 0.17 0.09 0.18 -0.04 1.67 2.08 1xjdA1 ARG 621 HD2 0.32 -0.15 0.04 -0.04 3.22 3.40 1xjdA1 ARG 621 HD3 0.39 0.02 -0.07 -0.04 3.22 3.53 1xjdA1 LEU 622 H 0.01 0.46 0.25 -0.55 8.37 8.55 1xjdA1 LEU 622 HA -0.10 0.25 0.44 -0.75 4.35 4.19 1xjdA1 LEU 622 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 1xjdA1 LEU 622 HB3 -0.05 0.03 -0.03 -0.04 1.64 1.55 1xjdA1 LEU 622 HG -0.15 -0.07 -0.13 -0.04 1.64 1.24 1xjdA1 LEU 622 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.77 1xjdA1 LEU 622 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 1xjdA1 GLY 623 H -0.33 0.28 -0.03 -0.55 8.43 7.81 1xjdA1 GLY 623 HA2 -1.14 -0.12 0.31 -0.51 4.01 2.54 1xjdA1 GLY 623 HA3 -1.68 0.18 0.77 -0.51 4.01 2.77 1xjdA1 VAL 624 H -0.20 0.59 -0.40 -0.55 8.24 7.68 1xjdA1 VAL 624 HA 0.15 0.02 0.64 -0.75 4.13 4.18 1xjdA1 VAL 624 HB -0.01 0.24 0.18 -0.04 2.12 2.48 1xjdA1 VAL 624 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 1xjdA1 VAL 624 HG23 -0.04 -0.03 0.01 -0.04 0.95 0.85 1xjdA1 ARG 625 H -0.07 0.59 0.09 -0.55 8.46 8.52 1xjdA1 ARG 625 HA -0.02 0.14 0.82 -0.75 4.34 4.52 1xjdA1 ARG 625 HB2 -0.00 0.22 -0.07 -0.04 1.90 2.00 1xjdA1 ARG 625 HB3 -0.02 0.00 -0.26 -0.04 1.80 1.48 1xjdA1 ARG 625 HG2 -0.02 -0.04 -0.25 -0.04 1.67 1.31 1xjdA1 ARG 625 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1xjdA1 ARG 625 HD2 0.00 0.08 -0.00 -0.04 3.22 3.26 1xjdA1 ARG 625 HD3 -0.00 -0.02 -0.11 -0.04 3.22 3.05 1xjdA1 GLY 626 H -0.04 0.13 0.08 -0.55 8.43 8.05 1xjdA1 GLY 626 HA2 -0.04 0.03 0.29 -0.51 4.01 3.77 1xjdA1 GLY 626 HA3 -0.05 0.10 0.49 -0.51 4.01 4.03 1xjdA1 ASP 627 H -0.06 0.21 0.03 -0.55 8.40 8.03 1xjdA1 ASP 627 HA -0.16 0.23 0.85 -0.75 4.63 4.80 1xjdA1 ASP 627 HB2 -0.08 0.08 -0.07 -0.04 2.71 2.59 1xjdA1 ASP 627 HB3 -0.07 -0.01 0.17 -0.04 2.70 2.75 1xjdA1 ILE 628 H -0.29 0.28 0.01 -0.55 8.25 7.70 1xjdA1 ILE 628 HA -0.04 0.08 0.29 -0.75 4.18 3.76 1xjdA1 ILE 628 HB -0.46 0.03 0.01 -0.04 1.89 1.43 1xjdA1 ILE 628 HG12 0.12 -0.01 -0.09 -0.04 1.49 1.47 1xjdA1 ILE 628 HG13 0.05 -0.01 0.03 -0.04 1.21 1.24 1xjdA1 ILE 628 HG23 -0.48 0.02 -0.09 -0.04 0.93 0.34 1xjdA1 ILE 628 HD13 -0.04 0.03 -0.09 -0.04 0.88 0.74 1xjdA1 ARG 629 H -0.35 0.05 -0.36 -0.55 8.46 7.24 1xjdA1 ARG 629 HA -0.52 0.11 0.41 -0.75 4.34 3.58 1xjdA1 ARG 629 HB2 -0.57 -0.01 -0.03 -0.04 1.90 1.24 1xjdA1 ARG 629 HB3 -1.53 0.04 0.01 -0.04 1.80 0.28 1xjdA1 ARG 629 HG2 -2.23 0.04 -0.01 -0.04 1.67 -0.58 1xjdA1 ARG 629 HG3 -0.78 -0.05 -0.01 -0.04 1.67 0.79 1xjdA1 ARG 629 HD2 -0.57 0.00 -0.03 -0.04 3.22 2.58 1xjdA1 ARG 629 HD3 -1.17 -0.03 -0.02 -0.04 3.22 1.96 1xjdA1 GLN 630 H -0.05 0.34 -0.30 -0.55 8.47 7.92 1xjdA1 GLN 630 HA 0.14 0.16 0.55 -0.75 4.36 4.46 1xjdA1 GLN 630 HB2 -0.00 0.09 0.09 -0.04 2.15 2.28 1xjdA1 GLN 630 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 1xjdA1 GLN 630 HG2 0.02 0.04 -0.02 -0.04 2.40 2.40 1xjdA1 GLN 630 HG3 -0.05 -0.09 -0.08 -0.04 2.39 2.12 1xjdA1 GLN 630 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.88 1xjdA1 GLN 630 HE22 -0.07 -0.02 -0.02 -0.04 7.69 7.53 1xjdA1 HIS 631 H 0.34 0.34 -0.52 -0.55 8.41 8.02 1xjdA1 HIS 631 HA 0.07 0.11 0.47 -0.75 4.63 4.52 1xjdA1 HIS 631 HB2 0.13 0.04 0.11 -0.04 3.26 3.50 1xjdA1 HIS 631 HB3 0.28 0.00 0.09 -0.04 3.20 3.52 1xjdA1 HIS 631 HD2 0.01 0.04 -0.01 -0.04 6.97 6.96 1xjdA1 HIS 631 HE1 -0.08 0.18 0.13 -0.04 7.75 7.93 1xjdA1 PRO 632 HA -0.01 0.10 0.37 -0.51 4.44 4.40 1xjdA1 PRO 632 HB2 -0.17 -0.05 0.05 -0.04 2.28 2.07 1xjdA1 PRO 632 HB3 -0.08 0.03 0.09 -0.04 2.02 2.01 1xjdA1 PRO 632 HG2 -0.26 0.03 0.09 -0.04 2.03 1.85 1xjdA1 PRO 632 HG3 -0.15 0.10 0.12 -0.04 2.03 2.06 1xjdA1 PRO 632 HD2 -1.57 0.07 0.19 -0.04 3.68 2.33 1xjdA1 PRO 632 HD3 -0.38 0.22 0.27 -0.04 3.65 3.73 1xjdA1 LEU 633 H 0.45 0.13 -0.37 -0.55 8.37 8.04 1xjdA1 LEU 633 HA -0.05 -0.02 0.31 -0.75 4.35 3.84 1xjdA1 LEU 633 HB2 -0.06 0.05 -0.07 -0.04 1.64 1.51 1xjdA1 LEU 633 HB3 -0.56 0.06 -0.06 -0.04 1.64 1.04 1xjdA1 LEU 633 HG -0.46 0.04 -0.14 -0.04 1.64 1.04 1xjdA1 LEU 633 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1xjdA1 LEU 633 HD23 -0.35 0.01 -0.06 -0.04 0.89 0.45 1xjdA1 PHE 634 H 0.16 0.59 -0.34 -0.55 8.34 8.20 1xjdA1 PHE 634 HA 0.06 0.11 0.74 -0.75 4.62 4.77 1xjdA1 PHE 634 HB2 0.44 0.27 0.07 -0.04 3.15 3.89 1xjdA1 PHE 634 HB3 0.25 -0.08 0.18 -0.04 3.06 3.37 1xjdA1 PHE 634 HD2 0.19 0.07 -0.00 -0.04 7.28 7.50 1xjdA1 PHE 634 HE2 0.18 0.05 -0.04 -0.04 7.38 7.53 1xjdA1 PHE 634 HZ 0.35 -0.01 -0.13 -0.04 7.32 7.50 1xjdA1 ARG 635 H 0.11 0.52 -0.35 -0.55 8.46 8.18 1xjdA1 ARG 635 HA 0.15 0.09 0.25 -0.75 4.34 4.08 1xjdA1 ARG 635 HB2 0.05 -0.04 0.07 -0.04 1.90 1.94 1xjdA1 ARG 635 HB3 0.05 0.11 0.18 -0.04 1.80 2.10 1xjdA1 ARG 635 HG2 0.03 -0.05 0.02 -0.04 1.67 1.63 1xjdA1 ARG 635 HG3 0.03 -0.02 -0.19 -0.04 1.67 1.45 1xjdA1 ARG 635 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1xjdA1 ARG 635 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1xjdA1 GLU 636 H 0.05 0.09 -0.30 -0.55 8.60 7.89 1xjdA1 GLU 636 HA 0.02 0.15 0.60 -0.75 4.29 4.31 1xjdA1 GLU 636 HB2 0.01 0.01 -0.00 -0.04 2.09 2.06 1xjdA1 GLU 636 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 1xjdA1 GLU 636 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 1xjdA1 GLU 636 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 1xjdA1 ILE 637 H -0.00 0.60 -0.32 -0.55 8.25 7.97 1xjdA1 ILE 637 HA -0.15 0.11 0.79 -0.75 4.18 4.18 1xjdA1 ILE 637 HB -0.49 0.18 0.12 -0.04 1.89 1.66 1xjdA1 ILE 637 HG12 -0.17 0.02 -0.09 -0.04 1.49 1.21 1xjdA1 ILE 637 HG13 -0.07 -0.07 -0.13 -0.04 1.21 0.91 1xjdA1 ILE 637 HG23 -1.23 -0.05 -0.35 -0.04 0.93 -0.74 1xjdA1 ILE 637 HD13 -0.25 -0.00 -0.06 -0.04 0.88 0.53 1xjdA1 ASN 638 H -0.13 0.22 0.10 -0.55 8.53 8.17 1xjdA1 ASN 638 HA 0.03 0.18 0.74 -0.75 4.76 4.95 1xjdA1 ASN 638 HB2 0.00 0.14 0.07 -0.04 2.88 3.05 1xjdA1 ASN 638 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.91 1xjdA1 ASN 638 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 1xjdA1 ASN 638 HD22 0.03 0.09 0.02 -0.04 7.74 7.83 1xjdA1 TRP 639 H 0.22 0.33 0.02 -0.55 7.97 7.99 1xjdA1 TRP 639 HA 0.01 0.08 0.32 -0.75 4.62 4.27 1xjdA1 TRP 639 HB2 0.01 -0.01 0.08 -0.04 3.23 3.26 1xjdA1 TRP 639 HB3 0.00 0.03 0.01 -0.04 3.23 3.23 1xjdA1 TRP 639 HD1 0.01 -0.00 0.07 -0.04 7.22 7.26 1xjdA1 TRP 639 HE1 0.03 0.28 0.07 -0.04 10.20 10.54 1xjdA1 TRP 639 HE3 -0.05 -0.03 -0.00 -0.04 7.59 7.46 1xjdA1 TRP 639 HZ2 -0.42 0.11 0.09 -0.04 7.44 7.18 1xjdA1 TRP 639 HZ3 -0.23 0.20 0.09 -0.04 7.13 7.15 1xjdA1 TRP 639 HH2 -1.14 -0.00 -0.01 -0.04 7.19 6.00 1xjdA1 GLU 640 H 0.18 0.11 -0.14 -0.55 8.60 8.20 1xjdA1 GLU 640 HA 0.11 0.14 0.47 -0.75 4.29 4.25 1xjdA1 GLU 640 HB2 0.07 -0.03 0.05 -0.04 2.09 2.13 1xjdA1 GLU 640 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 1xjdA1 GLU 640 HG2 0.09 0.05 0.01 -0.04 2.34 2.44 1xjdA1 GLU 640 HG3 0.12 -0.06 0.04 -0.04 2.34 2.39 1xjdA1 GLU 641 H 0.05 0.09 -0.22 -0.55 8.60 7.97 1xjdA1 GLU 641 HA 0.02 0.11 0.39 -0.75 4.29 4.05 1xjdA1 GLU 641 HB2 0.01 0.11 0.04 -0.04 2.09 2.21 1xjdA1 GLU 641 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 1xjdA1 GLU 641 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1xjdA1 GLU 641 HG3 0.03 -0.09 0.03 -0.04 2.34 2.26 1xjdA1 LEU 642 H 0.01 0.42 -0.27 -0.55 8.37 7.99 1xjdA1 LEU 642 HA 0.06 0.00 0.38 -0.75 4.35 4.04 1xjdA1 LEU 642 HB2 -0.16 -0.01 0.01 -0.04 1.64 1.44 1xjdA1 LEU 642 HB3 0.01 0.12 0.13 -0.04 1.64 1.86 1xjdA1 LEU 642 HG 0.03 0.02 -0.22 -0.04 1.64 1.43 1xjdA1 LEU 642 HD13 -0.26 0.00 0.00 -0.04 0.93 0.64 1xjdA1 LEU 642 HD23 -0.35 -0.01 -0.17 -0.04 0.89 0.31 1xjdA1 GLU 643 H 0.10 0.50 -0.09 -0.55 8.60 8.56 1xjdA1 GLU 643 HA -0.05 0.04 0.42 -0.75 4.29 3.94 1xjdA1 GLU 643 HB2 0.10 -0.03 0.14 -0.04 2.09 2.26 1xjdA1 GLU 643 HB3 -0.00 0.07 0.13 -0.04 1.99 2.15 1xjdA1 GLU 643 HG2 -0.25 0.05 -0.08 -0.04 2.34 2.02 1xjdA1 GLU 643 HG3 -0.49 -0.04 0.13 -0.04 2.34 1.90 1xjdA1 ARG 644 H -0.02 0.28 -0.41 -0.55 8.46 7.75 1xjdA1 ARG 644 HA -0.12 0.10 0.57 -0.75 4.34 4.14 1xjdA1 ARG 644 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 1xjdA1 ARG 644 HB3 -0.04 -0.03 0.11 -0.04 1.80 1.80 1xjdA1 ARG 644 HG2 -0.06 0.02 -0.00 -0.04 1.67 1.58 1xjdA1 ARG 644 HG3 -0.02 0.14 0.03 -0.04 1.67 1.78 1xjdA1 ARG 644 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1xjdA1 ARG 644 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1xjdA1 LYS 645 H -0.04 0.36 -0.74 -0.55 8.42 7.45 1xjdA1 LYS 645 HA -0.03 0.07 0.35 -0.75 4.32 3.96 1xjdA1 LYS 645 HB2 -0.14 0.15 -0.17 -0.04 1.87 1.67 1xjdA1 LYS 645 HB3 -0.17 -0.09 0.20 -0.04 1.79 1.69 1xjdA1 LYS 645 HG2 -0.65 -0.03 0.03 -0.04 1.46 0.77 1xjdA1 LYS 645 HG3 -0.32 0.13 -0.13 -0.04 1.46 1.10 1xjdA1 LYS 645 HD2 -0.28 -0.09 -0.00 -0.04 1.69 1.28 1xjdA1 LYS 645 HD3 -0.25 0.00 -0.02 -0.04 1.68 1.37 1xjdA1 LYS 645 HE2 -0.27 0.07 -0.03 -0.04 2.99 2.71 1xjdA1 LYS 645 HE3 -0.15 0.03 -0.06 -0.04 2.99 2.77 1xjdA1 GLU 646 H 0.03 0.65 -0.06 -0.55 8.60 8.67 1xjdA1 GLU 646 HA 0.04 0.18 0.69 -0.75 4.29 4.45 1xjdA1 GLU 646 HB2 0.02 -0.10 -0.00 -0.04 2.09 1.97 1xjdA1 GLU 646 HB3 0.02 -0.05 0.11 -0.04 1.99 2.03 1xjdA1 GLU 646 HG2 0.00 0.12 -0.20 -0.04 2.34 2.21 1xjdA1 GLU 646 HG3 -0.00 0.02 -0.26 -0.04 2.34 2.06 1xjdA1 ILE 647 H 0.15 0.18 -0.30 -0.55 8.25 7.73 1xjdA1 ILE 647 HA 0.06 0.12 0.83 -0.75 4.18 4.44 1xjdA1 ILE 647 HB 0.23 -0.01 0.05 -0.04 1.89 2.12 1xjdA1 ILE 647 HG12 0.03 0.08 -0.11 -0.04 1.49 1.45 1xjdA1 ILE 647 HG13 0.05 -0.11 -0.44 -0.04 1.21 0.67 1xjdA1 ILE 647 HG23 0.15 0.04 -0.11 -0.04 0.93 0.96 1xjdA1 ILE 647 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 1xjdA1 ASP 648 H 0.01 0.09 0.01 -0.55 8.40 7.97 1xjdA1 ASP 648 HA -0.01 0.16 0.36 -0.75 4.63 4.38 1xjdA1 ASP 648 HB2 -0.10 -0.05 0.05 -0.04 2.71 2.57 1xjdA1 ASP 648 HB3 -0.13 0.01 0.00 -0.04 2.70 2.55 1xjdA1 PRO 649 HA -2.00 0.09 0.18 -0.51 4.44 2.20 1xjdA1 PRO 649 HB2 -0.34 -0.02 0.08 -0.04 2.28 1.95 1xjdA1 PRO 649 HB3 -0.39 0.12 0.06 -0.04 2.02 1.77 1xjdA1 PRO 649 HG2 -0.38 0.25 0.16 -0.04 2.03 2.01 1xjdA1 PRO 649 HG3 -0.65 0.01 -0.18 -0.04 2.03 1.17 1xjdA1 PRO 649 HD2 -0.24 0.08 0.15 -0.04 3.68 3.63 1xjdA1 PRO 649 HD3 -0.24 0.15 0.16 -0.04 3.65 3.68 1xjdA1 GLN 688 HA -0.07 -0.01 0.21 -0.75 4.36 3.74 1xjdA1 GLN 688 HB2 -0.03 0.01 0.05 -0.04 2.15 2.14 1xjdA1 GLN 688 HB3 -0.03 0.01 0.06 -0.04 2.02 2.01 1xjdA1 GLN 688 HG2 -0.03 -0.02 -0.05 -0.04 2.40 2.26 1xjdA1 GLN 688 HG3 -0.03 0.02 -0.62 -0.04 2.39 1.72 1xjdA1 GLN 688 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1xjdA1 GLN 688 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 1xjdA1 ASN 689 H -0.07 0.22 0.05 -0.55 8.53 8.19 1xjdA1 ASN 689 HA -0.07 0.11 0.42 -0.75 4.76 4.47 1xjdA1 ASN 689 HB2 -0.05 0.04 0.07 -0.04 2.88 2.90 1xjdA1 ASN 689 HB3 -0.03 -0.03 0.14 -0.04 2.79 2.83 1xjdA1 ASN 689 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 1xjdA1 ASN 689 HD22 -0.03 0.03 0.03 -0.04 7.74 7.74 1xjdA1 MET 690 H -0.28 0.19 -0.70 -0.55 8.47 7.14 1xjdA1 MET 690 HA -0.32 0.02 0.24 -0.75 4.52 3.71 1xjdA1 MET 690 HB2 -1.05 0.04 -0.02 -0.04 2.15 1.09 1xjdA1 MET 690 HB3 -1.60 -0.02 -0.12 -0.04 2.03 0.25 1xjdA1 MET 690 HG2 -0.29 0.05 -0.05 -0.04 2.63 2.31 1xjdA1 MET 690 HG3 -0.35 -0.02 -0.03 -0.04 2.56 2.13 1xjdA1 MET 690 HE3 -0.09 -0.00 -0.00 -0.04 2.10 1.96 1xjdA1 PHE 691 H -0.36 0.09 -0.35 -0.55 8.34 7.17 1xjdA1 PHE 691 HA -0.02 0.31 1.07 -0.75 4.62 5.22 1xjdA1 PHE 691 HB2 -0.13 -0.02 0.14 -0.04 3.15 3.09 1xjdA1 PHE 691 HB3 -0.25 0.03 0.04 -0.04 3.06 2.84 1xjdA1 PHE 691 HD2 -0.14 0.08 -0.13 -0.04 7.28 7.05 1xjdA1 PHE 691 HE2 -0.12 -0.02 -0.14 -0.04 7.38 7.07 1xjdA1 PHE 691 HZ -0.11 0.04 -0.12 -0.04 7.32 7.10 1xjdA1 ARG 692 H 0.03 0.31 -0.08 -0.55 8.46 8.17 1xjdA1 ARG 692 HA 0.11 0.05 0.73 -0.75 4.34 4.48 1xjdA1 ARG 692 HB2 0.02 0.13 0.10 -0.04 1.90 2.11 1xjdA1 ARG 692 HB3 0.03 0.02 0.02 -0.04 1.80 1.83 1xjdA1 ARG 692 HG2 0.06 -0.11 0.11 -0.04 1.67 1.70 1xjdA1 ARG 692 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 1xjdA1 ARG 692 HD2 0.03 0.03 -0.12 -0.04 3.22 3.12 1xjdA1 ARG 692 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 1xjdA1 ASN 693 H 0.10 0.12 0.16 -0.55 8.53 8.37 1xjdA1 ASN 693 HA 0.08 0.01 0.31 -0.75 4.76 4.41 1xjdA1 ASN 693 HB2 0.06 0.16 -0.35 -0.04 2.88 2.72 1xjdA1 ASN 693 HB3 0.06 0.03 0.23 -0.04 2.79 3.07 1xjdA1 ASN 693 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1xjdA1 ASN 693 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 1xjdA1 PHE 694 H 0.24 0.08 -0.38 -0.55 8.34 7.74 1xjdA1 PHE 694 HA 0.01 0.17 0.24 -0.75 4.62 4.28 1xjdA1 PHE 694 HB2 0.05 0.01 -0.18 -0.04 3.15 2.99 1xjdA1 PHE 694 HB3 0.02 0.03 -0.01 -0.04 3.06 3.05 1xjdA1 PHE 694 HD2 -0.08 0.00 -0.10 -0.04 7.28 7.06 1xjdA1 PHE 694 HE2 -0.30 -0.02 -0.04 -0.04 7.38 6.98 1xjdA1 PHE 694 HZ -1.23 -0.03 -0.11 -0.04 7.32 5.91 1xjdA1 PHE 696 HA -0.07 -0.02 0.06 -0.75 4.62 3.83 1xjdA1 PHE 696 HB2 -0.12 0.01 -0.25 -0.04 3.15 2.74 1xjdA1 PHE 696 HB3 -0.23 0.07 -0.01 -0.04 3.06 2.85 1xjdA1 PHE 696 HD2 -0.09 -0.11 -0.01 -0.04 7.28 7.04 1xjdA1 PHE 696 HE2 -0.08 0.04 -0.16 -0.04 7.38 7.14 1xjdA1 PHE 696 HZ -0.14 0.05 -0.02 -0.04 7.32 7.17