============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 15 1.000 -45.400 37.387 2.996 -99.200 -91.000 TRP 16 1.040 -53.243 43.444 0.976 -99.200 -91.000 TRP6 16 1.020 -53.583 43.835 3.265 -99.200 -91.000 TYR 21 0.840 -56.924 32.622 1.756 -99.200 -91.000 PHE 29 1.000 -53.573 26.301 2.454 -99.200 -91.000 TRP 33 1.040 -51.366 13.714 0.360 -99.200 -91.000 TRP6 33 1.020 -53.038 12.311 1.206 -99.200 -91.000 HIS 38 0.900 -48.067 10.403 16.013 -99.200 -91.000 PHE 48 1.000 -64.523 13.233 19.312 -99.200 -91.000 TYR 52 0.840 -60.481 25.369 11.918 -99.200 -91.000 HIS 62 0.900 -57.490 4.165 16.717 -99.200 -91.000 PHE 68 1.000 -55.576 6.296 12.991 -99.200 -91.000 PHE 71 1.000 -67.112 12.590 10.145 -99.200 -91.000 HIS 77 0.900 -82.380 18.751 8.625 -99.200 -91.000 HIS 84 0.900 -70.336 23.141 18.105 -99.200 -91.000 PHE 93 1.000 -68.008 11.842 15.964 -99.200 -91.000 TYR 97 0.840 -81.748 23.705 13.327 -99.200 -91.000 HIS 98 0.900 -83.375 20.274 12.421 -99.200 -91.000 TRP 100 1.040 -81.065 14.368 10.162 -99.200 -91.000 TRP6 100 1.020 -80.578 14.597 7.862 -99.200 -91.000 PHE 102 1.000 -74.289 13.372 10.128 -99.200 -91.000 TYR 118 0.840 -86.586 12.797 7.561 -99.200 -91.000 HIS 119 0.900 -94.302 9.716 5.778 -99.200 -91.000 TYR 137 0.840 -43.386 8.482 5.996 -99.200 -91.000 PHE 140 1.000 -45.515 12.823 13.073 -99.200 -91.000 PHE 142 1.000 -48.820 14.575 6.549 -99.200 -91.000 HIS 145 0.900 -60.446 18.865 1.645 -99.200 -91.000 TYR 155 0.840 -47.500 16.988 -0.466 -99.200 -91.000 PHE 159 1.000 -38.584 17.046 4.579 -99.200 -91.000 TYR 161 0.840 -31.008 10.725 3.133 -99.200 -91.000 TYR 162 0.840 -32.943 15.483 3.683 -99.200 -91.000 TRP 167 1.040 -41.280 12.584 11.966 -99.200 -91.000 TRP6 167 1.020 -42.915 13.203 10.373 -99.200 -91.000 TRP 189 1.040 -50.940 30.469 3.766 -99.200 -91.000 TRP6 189 1.020 -49.390 28.895 2.915 -99.200 -91.000 PHE 196 1.000 -41.392 28.037 13.503 -99.200 -91.000 TYR 201 0.840 -29.875 37.694 7.826 -99.200 -91.000 HIS 202 0.900 -36.012 34.162 13.185 -99.200 -91.000 TRP 205 1.040 -31.968 42.343 14.630 -99.200 -91.000 TRP6 205 1.020 -30.028 43.619 14.986 -99.200 -91.000 HIS 207 0.900 -36.380 34.414 18.574 -99.200 -91.000 PHE 230 1.000 -22.928 32.756 11.592 -99.200 -91.000 PHE 237 1.000 -29.995 19.129 4.664 -99.200 -91.000 HIS 241 0.900 -43.789 16.397 -4.517 -99.200 -91.000 HIS 243 0.900 -42.711 18.413 1.607 -99.200 -91.000 PHE 245 1.000 -33.673 19.165 7.344 -99.200 -91.000 HIS 256 0.900 -35.763 21.076 25.291 -99.200 -91.000 TRP 262 1.040 -34.312 16.599 23.746 -99.200 -91.000 TRP6 262 1.020 -34.724 14.927 22.140 -99.200 -91.000 PHE 265 1.000 -34.918 8.665 23.061 -99.200 -91.000 PHE 277 1.000 -32.578 5.571 9.381 -99.200 -91.000 TYR 285 0.840 -31.459 10.380 16.820 -99.200 -91.000 HIS 288 0.900 -33.238 23.788 16.990 -99.200 -91.000 TRP 289 1.040 -33.455 18.168 12.084 -99.200 -91.000 TRP6 289 1.020 -34.651 16.764 10.636 -99.200 -91.000 PHE 294 1.000 -45.964 24.142 -0.593 -99.200 -91.000 PHE 299 1.000 -40.449 18.779 11.978 -99.200 -91.000 TYR 301 0.840 -34.728 15.883 16.224 -99.200 -91.000 PHE 306 1.000 -46.200 18.613 14.270 -99.200 -91.000 TRP 309 1.040 -47.211 27.657 10.319 -99.200 -91.000 TRP6 309 1.020 -46.575 28.618 12.369 -99.200 -91.000 HIS 310 0.900 -55.186 24.571 11.642 -99.200 -91.000 HIS 315 0.900 -55.430 40.653 4.388 -99.200 -91.000 TRP 320 1.040 -55.318 24.658 16.032 -99.200 -91.000 TRP6 320 1.020 -56.672 22.747 16.224 -99.200 -91.000 TYR 322 0.840 -51.459 19.292 18.221 -99.200 -91.000 PHE 345 1.000 -39.426 28.612 19.457 -99.200 -91.000 TYR 364 0.840 -53.355 43.147 8.869 -99.200 -91.000 TYR 384 0.840 -21.199 31.009 -2.332 -99.200 -91.000 HIS 388 0.900 -24.104 16.486 0.049 -99.200 -91.000 TYR 391 0.840 -26.630 15.171 4.076 -99.200 -91.000 PHE 399 1.000 -27.132 27.942 11.621 -99.200 -91.000 TYR 405 0.840 -36.672 32.546 3.819 -99.200 -91.000 PHE 408 1.000 -43.367 28.099 1.450 -99.200 -91.000 TYR 409 0.840 -42.185 32.364 -0.832 -99.200 -91.000 PHE 411 1.000 -44.856 21.701 -4.539 -99.200 -91.000 TRP 412 1.040 -47.414 30.047 -2.965 -99.200 -91.000 TRP6 412 1.020 -47.757 31.703 -4.604 -99.200 -91.000 TRP 421 1.040 -51.843 16.823 -6.979 -99.200 -91.000 TRP6 421 1.020 -49.644 17.032 -6.205 -99.200 -91.000 TRP 431 1.040 -36.972 18.811 -8.460 -99.200 -91.000 TRP6 431 1.020 -36.160 20.010 -6.601 -99.200 -91.000 PHE 435 1.000 -32.764 25.523 -6.002 -99.200 -91.000 PHE 440 1.000 -21.497 25.087 -3.418 -99.200 -91.000 TRP 441 1.040 -23.468 20.747 -2.041 -99.200 -91.000 TRP6 441 1.020 -22.493 21.036 0.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbwA1 THR 6 HA 0.03 -0.06 0.19 -0.75 4.39 3.79 2gbwA1 THR 6 HB 0.00 0.01 -0.00 -0.04 4.32 4.29 2gbwA1 THR 6 HG23 -0.01 -0.04 -0.33 -0.04 1.22 0.80 2gbwA1 LEU 7 H 0.08 0.12 0.08 -0.55 8.37 8.11 2gbwA1 LEU 7 HA 0.01 0.04 0.47 -0.75 4.35 4.12 2gbwA1 LEU 7 HB2 0.27 0.02 0.12 -0.04 1.64 2.00 2gbwA1 LEU 7 HB3 0.24 -0.00 0.00 -0.04 1.64 1.84 2gbwA1 LEU 7 HG 0.12 0.01 0.02 -0.04 1.64 1.75 2gbwA1 LEU 7 HD13 0.27 0.01 -0.02 -0.04 0.93 1.16 2gbwA1 LEU 7 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 2gbwA1 VAL 8 H 0.10 0.16 -0.03 -0.55 8.24 7.93 2gbwA1 VAL 8 HA -0.07 0.20 0.76 -0.75 4.13 4.27 2gbwA1 VAL 8 HB 0.21 -0.04 0.06 -0.04 2.12 2.31 2gbwA1 VAL 8 HG13 0.11 0.02 -0.34 -0.04 0.97 0.72 2gbwA1 VAL 8 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.80 2gbwA1 ASP 9 H -0.05 0.83 0.17 -0.55 8.40 8.80 2gbwA1 ASP 9 HA -0.01 0.12 0.79 -0.75 4.63 4.78 2gbwA1 ASP 9 HB2 -0.03 0.14 -0.05 -0.04 2.71 2.72 2gbwA1 ASP 9 HB3 -0.05 -0.07 0.15 -0.04 2.70 2.69 2gbwA1 THR 10 H -0.00 0.26 0.07 -0.55 8.28 8.06 2gbwA1 THR 10 HA -0.02 0.19 0.80 -0.75 4.39 4.61 2gbwA1 THR 10 HB -0.07 0.06 0.10 -0.04 4.32 4.37 2gbwA1 THR 10 HG23 0.06 0.02 -0.06 -0.04 1.22 1.20 2gbwA1 VAL 11 H -0.04 0.02 -0.08 -0.55 8.24 7.59 2gbwA1 VAL 11 HA -0.07 0.21 0.56 -0.75 4.13 4.07 2gbwA1 VAL 11 HB -0.04 -0.05 0.07 -0.04 2.12 2.06 2gbwA1 VAL 11 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 2gbwA1 VAL 11 HG23 -0.03 0.00 0.03 -0.04 0.95 0.91 2gbwA1 ASN 12 H -0.04 -0.03 -0.20 -0.55 8.53 7.71 2gbwA1 ASN 12 HA -0.05 0.23 0.62 -0.75 4.76 4.80 2gbwA1 ASN 12 HB2 -0.04 -0.04 -0.05 -0.04 2.88 2.71 2gbwA1 ASN 12 HB3 -0.05 0.03 0.03 -0.04 2.79 2.77 2gbwA1 ASN 12 HD21 -0.03 0.04 -0.06 -0.04 7.03 6.93 2gbwA1 ASN 12 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.61 2gbwA1 ALA 13 H -0.05 0.08 -0.40 -0.55 8.40 7.48 2gbwA1 ALA 13 HA -0.03 0.15 0.33 -0.75 4.34 4.04 2gbwA1 ALA 13 HB3 -0.03 0.05 -0.07 -0.04 1.41 1.32 2gbwA1 SER 14 H -0.06 0.27 0.13 -0.55 8.46 8.25 2gbwA1 SER 14 HA -0.12 0.15 0.79 -0.75 4.49 4.56 2gbwA1 SER 14 HB2 -0.11 0.11 0.12 -0.04 3.95 4.04 2gbwA1 SER 14 HB3 -0.08 0.01 -0.11 -0.04 3.93 3.71 2gbwA1 GLN 15 H -0.21 0.48 0.29 -0.55 8.47 8.47 2gbwA1 GLN 15 HA -0.21 0.18 0.82 -0.75 4.36 4.40 2gbwA1 GLN 15 HB2 -0.53 -0.07 -0.03 -0.04 2.15 1.47 2gbwA1 GLN 15 HB3 -0.53 0.14 0.16 -0.04 2.02 1.75 2gbwA1 GLN 15 HG2 -1.25 0.00 -0.09 -0.04 2.40 1.02 2gbwA1 GLN 15 HG3 -0.37 0.07 -0.23 -0.04 2.39 1.82 2gbwA1 GLN 15 HE21 -0.09 0.02 -0.37 -0.04 6.97 6.49 2gbwA1 GLN 15 HE22 -0.12 0.05 -0.39 -0.04 7.69 7.19 2gbwA1 SER 16 H -0.17 0.65 0.33 -0.55 8.46 8.73 2gbwA1 SER 16 HA -0.12 0.20 0.80 -0.75 4.49 4.61 2gbwA1 SER 16 HB2 -0.05 0.27 0.16 -0.04 3.95 4.28 2gbwA1 SER 16 HB3 -0.07 -0.10 0.26 -0.04 3.93 3.97 2gbwA1 ARG 17 H -0.13 0.68 0.22 -0.55 8.46 8.68 2gbwA1 ARG 17 HA -0.30 0.02 0.46 -0.75 4.34 3.76 2gbwA1 ARG 17 HB2 -0.09 0.23 0.05 -0.04 1.90 2.05 2gbwA1 ARG 17 HB3 -0.08 -0.04 0.03 -0.04 1.80 1.67 2gbwA1 ARG 17 HG2 -0.15 -0.05 -0.14 -0.04 1.67 1.29 2gbwA1 ARG 17 HG3 -0.13 -0.04 -0.45 -0.04 1.67 1.00 2gbwA1 ARG 17 HD2 -0.09 0.25 -0.02 -0.04 3.22 3.32 2gbwA1 ARG 17 HD3 -0.08 -0.05 -0.12 -0.04 3.22 2.93 2gbwA1 GLN 18 H -0.04 0.20 -0.26 -0.55 8.47 7.82 2gbwA1 GLN 18 HA 0.16 0.04 0.41 -0.75 4.36 4.21 2gbwA1 GLN 18 HB2 0.04 0.03 0.05 -0.04 2.15 2.24 2gbwA1 GLN 18 HB3 0.12 -0.12 0.09 -0.04 2.02 2.07 2gbwA1 GLN 18 HG2 0.02 0.29 0.12 -0.04 2.40 2.79 2gbwA1 GLN 18 HG3 0.05 0.01 0.04 -0.04 2.39 2.44 2gbwA1 GLN 18 HE21 0.08 -0.04 -0.06 -0.04 6.97 6.91 2gbwA1 GLN 18 HE22 0.04 0.06 -0.06 -0.04 7.69 7.69 2gbwA1 VAL 19 H -0.14 0.53 -0.44 -0.55 8.24 7.65 2gbwA1 VAL 19 HA 0.10 -0.01 0.27 -0.75 4.13 3.73 2gbwA1 VAL 19 HB -0.45 -0.04 0.04 -0.04 2.12 1.64 2gbwA1 VAL 19 HG13 -0.28 0.01 0.05 -0.04 0.97 0.71 2gbwA1 VAL 19 HG23 -0.57 0.07 -0.07 -0.04 0.95 0.33 2gbwA1 PHE 20 H 0.04 0.48 -0.23 -0.55 8.34 8.08 2gbwA1 PHE 20 HA 0.00 0.03 0.72 -0.75 4.62 4.62 2gbwA1 PHE 20 HB2 0.03 0.20 0.13 -0.04 3.15 3.48 2gbwA1 PHE 20 HB3 0.06 -0.04 0.17 -0.04 3.06 3.20 2gbwA1 PHE 20 HD2 -0.08 0.17 -0.17 -0.04 7.28 7.17 2gbwA1 PHE 20 HE2 -0.08 -0.02 -0.14 -0.04 7.38 7.09 2gbwA1 PHE 20 HZ -0.05 -0.00 -0.16 -0.04 7.32 7.07 2gbwA1 TRP 21 H 0.32 0.31 -0.30 -0.55 7.97 7.76 2gbwA1 TRP 21 HA 0.20 0.23 0.95 -0.75 4.62 5.24 2gbwA1 TRP 21 HB2 0.02 0.07 -0.20 -0.04 3.23 3.07 2gbwA1 TRP 21 HB3 0.05 -0.04 0.02 -0.04 3.23 3.21 2gbwA1 TRP 21 HD1 0.05 -0.09 -0.18 -0.04 7.22 6.96 2gbwA1 TRP 21 HE1 0.02 -0.06 -0.07 -0.04 10.20 10.06 2gbwA1 TRP 21 HE3 -0.42 0.17 -0.14 -0.04 7.59 7.16 2gbwA1 TRP 21 HZ2 -0.07 -0.02 -0.01 -0.04 7.44 7.30 2gbwA1 TRP 21 HZ3 -1.24 -0.04 -0.15 -0.04 7.13 5.66 2gbwA1 TRP 21 HH2 -0.27 -0.02 -0.02 -0.04 7.19 6.84 2gbwA1 ASP 22 H 0.25 0.67 0.28 -0.55 8.40 9.05 2gbwA1 ASP 22 HA 0.10 0.06 0.17 -0.75 4.63 4.22 2gbwA1 ASP 22 HB2 0.19 0.09 0.19 -0.04 2.71 3.14 2gbwA1 ASP 22 HB3 0.17 -0.03 0.17 -0.04 2.70 2.96 2gbwA1 GLU 23 H -0.02 0.17 0.23 -0.55 8.60 8.44 2gbwA1 GLU 23 HA -0.05 0.14 0.41 -0.75 4.29 4.04 2gbwA1 GLU 23 HB2 -0.07 0.02 0.13 -0.04 2.09 2.12 2gbwA1 GLU 23 HB3 -0.17 0.10 0.16 -0.04 1.99 2.04 2gbwA1 GLU 23 HG2 -0.00 -0.05 0.13 -0.04 2.34 2.37 2gbwA1 GLU 23 HG3 0.01 0.01 -0.12 -0.04 2.34 2.20 2gbwA1 ASP 24 H 0.07 0.08 -0.06 -0.55 8.40 7.93 2gbwA1 ASP 24 HA 0.07 0.13 0.57 -0.75 4.63 4.65 2gbwA1 ASP 24 HB2 0.07 -0.02 0.06 -0.04 2.71 2.78 2gbwA1 ASP 24 HB3 0.05 0.08 0.01 -0.04 2.70 2.80 2gbwA1 VAL 25 H 0.14 0.06 -0.22 -0.55 8.24 7.66 2gbwA1 VAL 25 HA 0.16 0.09 0.51 -0.75 4.13 4.13 2gbwA1 VAL 25 HB 0.25 0.16 0.08 -0.04 2.12 2.57 2gbwA1 VAL 25 HG13 0.51 0.00 -0.10 -0.04 0.97 1.34 2gbwA1 VAL 25 HG23 0.19 -0.02 -0.03 -0.04 0.95 1.05 2gbwA1 TYR 26 H 0.27 0.47 -0.18 -0.55 8.29 8.29 2gbwA1 TYR 26 HA 0.27 0.03 0.35 -0.75 4.56 4.46 2gbwA1 TYR 26 HB2 0.09 0.09 0.05 -0.04 3.06 3.25 2gbwA1 TYR 26 HB3 0.02 0.13 0.16 -0.04 2.98 3.25 2gbwA1 TYR 26 HD2 0.15 0.06 -0.11 -0.04 7.15 7.21 2gbwA1 TYR 26 HE2 0.02 0.05 -0.09 -0.04 6.85 6.79 2gbwA1 ALA 27 H 0.16 0.48 -0.14 -0.55 8.40 8.36 2gbwA1 ALA 27 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 2gbwA1 ALA 27 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 2gbwA1 LEU 28 H 0.04 0.44 -0.26 -0.55 8.37 8.04 2gbwA1 LEU 28 HA -0.06 0.04 0.49 -0.75 4.35 4.06 2gbwA1 LEU 28 HB2 0.00 0.10 0.21 -0.04 1.64 1.91 2gbwA1 LEU 28 HB3 -0.12 0.02 -0.00 -0.04 1.64 1.50 2gbwA1 LEU 28 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 2gbwA1 LEU 28 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2gbwA1 LEU 28 HD23 -0.07 0.02 0.03 -0.04 0.89 0.83 2gbwA1 GLU 29 H 0.03 0.55 -0.08 -0.55 8.60 8.55 2gbwA1 GLU 29 HA -0.12 0.05 0.51 -0.75 4.29 3.97 2gbwA1 GLU 29 HB2 0.11 0.18 0.17 -0.04 2.09 2.52 2gbwA1 GLU 29 HB3 0.30 -0.09 0.00 -0.04 1.99 2.16 2gbwA1 GLU 29 HG2 0.34 -0.02 -0.00 -0.04 2.34 2.62 2gbwA1 GLU 29 HG3 0.36 0.18 -0.02 -0.04 2.34 2.83 2gbwA1 ILE 30 H -0.16 0.60 -0.11 -0.55 8.25 8.02 2gbwA1 ILE 30 HA 0.05 -0.07 0.46 -0.75 4.18 3.87 2gbwA1 ILE 30 HB -0.12 0.19 0.19 -0.04 1.89 2.10 2gbwA1 ILE 30 HG12 -0.74 0.18 0.05 -0.04 1.49 0.94 2gbwA1 ILE 30 HG13 -0.26 -0.03 0.01 -0.04 1.21 0.88 2gbwA1 ILE 30 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2gbwA1 ILE 30 HD13 -0.31 -0.03 0.02 -0.04 0.88 0.51 2gbwA1 GLU 31 H -0.08 0.40 -0.27 -0.55 8.60 8.11 2gbwA1 GLU 31 HA -0.06 0.03 0.37 -0.75 4.29 3.88 2gbwA1 GLU 31 HB2 -0.05 -0.04 0.09 -0.04 2.09 2.04 2gbwA1 GLU 31 HB3 -0.08 0.10 0.19 -0.04 1.99 2.16 2gbwA1 GLU 31 HG2 -0.08 0.07 -0.24 -0.04 2.34 2.04 2gbwA1 GLU 31 HG3 -0.05 -0.06 0.02 -0.04 2.34 2.21 2gbwA1 ARG 32 H -0.14 0.42 -0.08 -0.55 8.46 8.10 2gbwA1 ARG 32 HA -0.19 0.16 0.55 -0.75 4.34 4.11 2gbwA1 ARG 32 HB2 -0.26 -0.01 -0.03 -0.04 1.90 1.55 2gbwA1 ARG 32 HB3 -0.29 0.20 0.01 -0.04 1.80 1.68 2gbwA1 ARG 32 HG2 -0.15 -0.02 -0.18 -0.04 1.67 1.28 2gbwA1 ARG 32 HG3 -0.14 -0.07 0.01 -0.04 1.67 1.43 2gbwA1 ARG 32 HD2 -0.18 -0.01 0.05 -0.04 3.22 3.04 2gbwA1 ARG 32 HD3 -0.20 0.34 0.02 -0.04 3.22 3.33 2gbwA1 ILE 33 H -0.18 0.39 -0.06 -0.55 8.25 7.85 2gbwA1 ILE 33 HA -0.24 0.20 0.93 -0.75 4.18 4.32 2gbwA1 ILE 33 HB -0.40 0.06 0.21 -0.04 1.89 1.72 2gbwA1 ILE 33 HG12 -0.20 0.04 0.00 -0.04 1.49 1.29 2gbwA1 ILE 33 HG13 -0.36 0.00 -0.44 -0.04 1.21 0.37 2gbwA1 ILE 33 HG23 -0.64 -0.01 -0.11 -0.04 0.93 0.12 2gbwA1 ILE 33 HD13 -0.28 -0.01 -0.01 -0.04 0.88 0.54 2gbwA1 PHE 34 H -0.12 0.53 0.22 -0.55 8.34 8.42 2gbwA1 PHE 34 HA -0.11 0.07 0.31 -0.75 4.62 4.13 2gbwA1 PHE 34 HB2 -0.17 0.05 0.16 -0.04 3.15 3.15 2gbwA1 PHE 34 HB3 -0.11 -0.02 0.04 -0.04 3.06 2.92 2gbwA1 PHE 34 HD2 -0.26 0.02 -0.11 -0.04 7.28 6.89 2gbwA1 PHE 34 HE2 -0.56 -0.00 -0.01 -0.04 7.38 6.77 2gbwA1 PHE 34 HZ -2.60 0.01 -0.03 -0.04 7.32 4.66 2gbwA1 SER 35 H 0.01 0.32 -0.24 -0.55 8.46 8.00 2gbwA1 SER 35 HA 0.18 0.10 0.83 -0.75 4.49 4.84 2gbwA1 SER 35 HB2 -0.02 0.20 0.13 -0.04 3.95 4.22 2gbwA1 SER 35 HB3 0.01 -0.07 0.16 -0.04 3.93 3.98 2gbwA1 ARG 36 H -0.05 0.24 -0.58 -0.55 8.46 7.52 2gbwA1 ARG 36 HA 0.05 0.08 0.85 -0.75 4.34 4.58 2gbwA1 ARG 36 HB2 -0.15 0.07 -0.24 -0.04 1.90 1.54 2gbwA1 ARG 36 HB3 -0.18 0.11 -0.23 -0.04 1.80 1.46 2gbwA1 ARG 36 HG2 -0.27 -0.04 -0.25 -0.04 1.67 1.07 2gbwA1 ARG 36 HG3 -0.21 -0.14 -0.02 -0.04 1.67 1.26 2gbwA1 ARG 36 HD2 -0.61 0.31 0.01 -0.04 3.22 2.89 2gbwA1 ARG 36 HD3 -1.42 -0.15 -0.11 -0.04 3.22 1.50 2gbwA1 ALA 37 H -0.05 0.41 0.11 -0.55 8.40 8.31 2gbwA1 ALA 37 HA 0.09 0.04 0.40 -0.75 4.34 4.12 2gbwA1 ALA 37 HB3 0.12 0.01 0.05 -0.04 1.41 1.55 2gbwA1 TRP 38 H -0.68 0.11 0.13 -0.55 7.97 6.99 2gbwA1 TRP 38 HA -0.09 0.32 0.86 -0.75 4.62 4.96 2gbwA1 TRP 38 HB2 -0.50 -0.02 0.07 -0.04 3.23 2.73 2gbwA1 TRP 38 HB3 -0.06 -0.04 -0.09 -0.04 3.23 2.99 2gbwA1 TRP 38 HD1 -0.73 -0.03 -0.07 -0.04 7.22 6.35 2gbwA1 TRP 38 HE1 -0.28 0.56 -0.26 -0.04 10.20 10.18 2gbwA1 TRP 38 HE3 0.07 0.00 -0.49 -0.04 7.59 7.13 2gbwA1 TRP 38 HZ2 -0.11 0.08 -0.18 -0.04 7.44 7.19 2gbwA1 TRP 38 HZ3 0.02 0.07 -0.40 -0.04 7.13 6.79 2gbwA1 TRP 38 HH2 -0.03 -0.01 -0.29 -0.04 7.19 6.82 2gbwA1 LEU 39 H 0.26 0.68 0.34 -0.55 8.37 9.09 2gbwA1 LEU 39 HA 0.28 0.13 0.91 -0.75 4.35 4.92 2gbwA1 LEU 39 HB2 0.07 -0.01 0.02 -0.04 1.64 1.68 2gbwA1 LEU 39 HB3 0.12 0.01 0.01 -0.04 1.64 1.74 2gbwA1 LEU 39 HG 0.02 0.16 -0.17 -0.04 1.64 1.62 2gbwA1 LEU 39 HD13 0.12 -0.01 -0.00 -0.04 0.93 1.00 2gbwA1 LEU 39 HD23 0.11 0.03 -0.15 -0.04 0.89 0.84 2gbwA1 MET 40 H 0.13 0.13 0.10 -0.55 8.47 8.29 2gbwA1 MET 40 HA -0.51 0.06 0.41 -0.75 4.52 3.73 2gbwA1 MET 40 HB2 -0.08 -0.01 0.04 -0.04 2.15 2.06 2gbwA1 MET 40 HB3 -0.01 0.01 0.13 -0.04 2.03 2.13 2gbwA1 MET 40 HG2 0.21 0.00 -0.10 -0.04 2.63 2.70 2gbwA1 MET 40 HG3 0.01 0.02 -0.35 -0.04 2.56 2.21 2gbwA1 MET 40 HE3 -0.07 -0.01 -0.12 -0.04 2.10 1.86 2gbwA1 LEU 41 H -0.16 0.68 0.48 -0.55 8.37 8.82 2gbwA1 LEU 41 HA -0.02 0.22 0.88 -0.75 4.35 4.68 2gbwA1 LEU 41 HB2 -0.06 0.01 -0.22 -0.04 1.64 1.33 2gbwA1 LEU 41 HB3 -0.03 -0.04 -0.14 -0.04 1.64 1.39 2gbwA1 LEU 41 HG 0.04 -0.00 -0.18 -0.04 1.64 1.45 2gbwA1 LEU 41 HD13 0.02 -0.01 -0.34 -0.04 0.93 0.56 2gbwA1 LEU 41 HD23 -0.02 0.02 -0.27 -0.04 0.89 0.58 2gbwA1 GLY 42 H -0.16 0.27 0.21 -0.55 8.43 8.21 2gbwA1 GLY 42 HA2 -0.26 0.03 0.22 -0.51 4.01 3.50 2gbwA1 GLY 42 HA3 -0.16 0.15 0.58 -0.51 4.01 4.07 2gbwA1 HIS 43 H -0.24 0.40 0.16 -0.55 8.41 8.18 2gbwA1 HIS 43 HA -0.53 0.25 0.89 -0.75 4.63 4.49 2gbwA1 HIS 43 HB2 -0.79 0.07 -0.26 -0.04 3.26 2.24 2gbwA1 HIS 43 HB3 -0.54 -0.08 -0.01 -0.04 3.20 2.52 2gbwA1 HIS 43 HD2 -3.41 0.00 -0.17 -0.04 6.97 3.35 2gbwA1 HIS 43 HE1 -0.39 0.08 0.09 -0.04 7.75 7.48 2gbwA1 GLU 44 H -0.88 0.65 0.25 -0.55 8.60 8.07 2gbwA1 GLU 44 HA -0.34 0.11 0.32 -0.75 4.29 3.63 2gbwA1 GLU 44 HB2 0.00 0.10 -0.00 -0.04 2.09 2.15 2gbwA1 GLU 44 HB3 -0.40 0.00 0.09 -0.04 1.99 1.64 2gbwA1 GLU 44 HG2 -0.71 0.00 0.20 -0.04 2.34 1.78 2gbwA1 GLU 44 HG3 -0.07 0.02 -0.09 -0.04 2.34 2.16 2gbwA1 SER 45 H 0.39 0.02 -0.33 -0.55 8.46 8.00 2gbwA1 SER 45 HA -0.03 0.11 0.38 -0.75 4.49 4.21 2gbwA1 SER 45 HB2 -0.18 0.09 0.09 -0.04 3.95 3.91 2gbwA1 SER 45 HB3 -0.21 -0.02 0.09 -0.04 3.93 3.75 2gbwA1 LEU 46 H -0.10 0.39 -0.40 -0.55 8.37 7.70 2gbwA1 LEU 46 HA -0.05 0.08 0.55 -0.75 4.35 4.17 2gbwA1 LEU 46 HB2 -0.09 0.08 -0.01 -0.04 1.64 1.58 2gbwA1 LEU 46 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 2gbwA1 LEU 46 HG -0.25 -0.12 -0.03 -0.04 1.64 1.20 2gbwA1 LEU 46 HD13 -0.32 -0.02 0.01 -0.04 0.93 0.56 2gbwA1 LEU 46 HD23 -0.08 0.02 -0.22 -0.04 0.89 0.57 2gbwA1 VAL 47 H 0.01 0.29 -0.45 -0.55 8.24 7.54 2gbwA1 VAL 47 HA 0.08 0.08 0.50 -0.75 4.13 4.03 2gbwA1 VAL 47 HB 0.29 0.02 -0.01 -0.04 2.12 2.38 2gbwA1 VAL 47 HG13 0.09 0.00 -0.40 -0.04 0.97 0.63 2gbwA1 VAL 47 HG23 0.11 -0.01 -0.16 -0.04 0.95 0.85 2gbwA1 PRO 48 HA 0.21 0.16 0.35 -0.51 4.44 4.65 2gbwA1 PRO 48 HB2 0.03 -0.04 -0.04 -0.04 2.28 2.19 2gbwA1 PRO 48 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 2gbwA1 PRO 48 HG2 -0.00 -0.06 0.01 -0.04 2.03 1.94 2gbwA1 PRO 48 HG3 -0.01 0.08 0.02 -0.04 2.03 2.08 2gbwA1 PRO 48 HD2 0.01 0.06 -0.06 -0.04 3.68 3.65 2gbwA1 PRO 48 HD3 0.01 0.18 -0.47 -0.04 3.65 3.33 2gbwA1 LYS 49 H -0.01 0.09 -0.10 -0.55 8.42 7.84 2gbwA1 LYS 49 HA -0.25 0.24 0.93 -0.75 4.32 4.49 2gbwA1 LYS 49 HB2 -0.08 -0.05 -0.00 -0.04 1.87 1.69 2gbwA1 LYS 49 HB3 -0.13 0.06 0.03 -0.04 1.79 1.71 2gbwA1 LYS 49 HG2 -0.06 0.06 -0.06 -0.04 1.46 1.36 2gbwA1 LYS 49 HG3 -0.03 -0.07 -0.25 -0.04 1.46 1.06 2gbwA1 LYS 49 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 2gbwA1 LYS 49 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.57 2gbwA1 LYS 49 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 2gbwA1 LYS 49 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.88 2gbwA1 PRO 50 HA -0.39 0.17 0.35 -0.51 4.44 4.06 2gbwA1 PRO 50 HB2 -0.11 -0.04 0.03 -0.04 2.28 2.11 2gbwA1 PRO 50 HB3 -0.10 -0.02 -0.01 -0.04 2.02 1.84 2gbwA1 PRO 50 HG2 -0.12 -0.01 0.10 -0.04 2.03 1.96 2gbwA1 PRO 50 HG3 -0.14 0.11 0.09 -0.04 2.03 2.05 2gbwA1 PRO 50 HD2 -0.21 0.05 0.23 -0.04 3.68 3.71 2gbwA1 PRO 50 HD3 -0.41 0.20 0.16 -0.04 3.65 3.56 2gbwA1 GLY 51 H 0.00 0.76 0.29 -0.55 8.43 8.93 2gbwA1 GLY 51 HA2 0.07 0.05 0.38 -0.51 4.01 4.00 2gbwA1 GLY 51 HA3 0.01 0.02 0.61 -0.51 4.01 4.14 2gbwA1 ASP 52 H -0.00 0.57 -0.20 -0.55 8.40 8.22 2gbwA1 ASP 52 HA 0.03 0.18 0.71 -0.75 4.63 4.80 2gbwA1 ASP 52 HB2 0.09 0.10 0.05 -0.04 2.71 2.91 2gbwA1 ASP 52 HB3 0.03 0.06 0.11 -0.04 2.70 2.87 2gbwA1 PHE 53 H -0.24 0.56 0.50 -0.55 8.34 8.61 2gbwA1 PHE 53 HA 0.14 0.23 0.96 -0.75 4.62 5.20 2gbwA1 PHE 53 HB2 0.14 0.10 0.04 -0.04 3.15 3.40 2gbwA1 PHE 53 HB3 0.32 -0.01 -0.14 -0.04 3.06 3.19 2gbwA1 PHE 53 HD2 0.13 0.09 -0.40 -0.04 7.28 7.06 2gbwA1 PHE 53 HE2 0.09 0.05 -0.44 -0.04 7.38 7.04 2gbwA1 PHE 53 HZ 0.15 -0.04 -0.30 -0.04 7.32 7.09 2gbwA1 ILE 54 H 0.22 0.57 0.35 -0.55 8.25 8.85 2gbwA1 ILE 54 HA 0.08 0.20 0.67 -0.75 4.18 4.38 2gbwA1 ILE 54 HB 0.16 0.17 0.19 -0.04 1.89 2.37 2gbwA1 ILE 54 HG12 0.08 -0.06 -0.05 -0.04 1.49 1.42 2gbwA1 ILE 54 HG13 0.09 -0.07 -0.21 -0.04 1.21 0.97 2gbwA1 ILE 54 HG23 0.03 -0.03 -0.00 -0.04 0.93 0.88 2gbwA1 ILE 54 HD13 0.11 0.01 -0.05 -0.04 0.88 0.90 2gbwA1 THR 55 H 0.19 0.50 0.23 -0.55 8.28 8.65 2gbwA1 THR 55 HA -0.03 0.20 1.01 -0.75 4.39 4.83 2gbwA1 THR 55 HB -0.04 -0.01 0.08 -0.04 4.32 4.30 2gbwA1 THR 55 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2gbwA1 THR 56 H -0.13 0.60 0.30 -0.55 8.28 8.50 2gbwA1 THR 56 HA -0.15 0.09 0.41 -0.75 4.39 3.99 2gbwA1 THR 56 HB 0.10 0.10 -0.11 -0.04 4.32 4.37 2gbwA1 THR 56 HG23 -0.08 0.02 -0.16 -0.04 1.22 0.97 2gbwA1 TYR 57 H -0.61 0.22 0.18 -0.55 8.29 7.54 2gbwA1 TYR 57 HA -0.27 0.28 1.00 -0.75 4.56 4.82 2gbwA1 TYR 57 HB2 -1.66 -0.08 0.04 -0.04 3.06 1.31 2gbwA1 TYR 57 HB3 -0.50 0.19 -0.21 -0.04 2.98 2.42 2gbwA1 TYR 57 HD2 -0.50 -0.01 -0.32 -0.04 7.15 6.29 2gbwA1 TYR 57 HE2 0.06 -0.01 -0.13 -0.04 6.85 6.73 2gbwA1 MET 58 H 0.01 0.67 0.05 -0.55 8.47 8.64 2gbwA1 MET 58 HA 0.03 0.10 0.55 -0.75 4.52 4.44 2gbwA1 MET 58 HB2 0.12 -0.02 0.07 -0.04 2.15 2.28 2gbwA1 MET 58 HB3 0.07 0.03 -0.01 -0.04 2.03 2.08 2gbwA1 MET 58 HG2 -0.02 0.06 -0.08 -0.04 2.63 2.54 2gbwA1 MET 58 HG3 -0.04 -0.03 -0.39 -0.04 2.56 2.06 2gbwA1 MET 58 HE3 -0.48 0.00 -0.26 -0.04 2.10 1.32 2gbwA1 ALA 59 H -0.03 0.16 -0.01 -0.55 8.40 7.97 2gbwA1 ALA 59 HA -0.36 0.06 0.38 -0.75 4.34 3.67 2gbwA1 ALA 59 HB3 -0.45 0.03 0.14 -0.04 1.41 1.09 2gbwA1 GLU 60 H -0.11 0.08 0.22 -0.55 8.60 8.24 2gbwA1 GLU 60 HA -0.12 0.23 0.67 -0.75 4.29 4.31 2gbwA1 GLU 60 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 2gbwA1 GLU 60 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 2gbwA1 GLU 60 HG2 -0.11 0.37 -0.11 -0.04 2.34 2.46 2gbwA1 GLU 60 HG3 -0.06 -0.09 -0.04 -0.04 2.34 2.12 2gbwA1 ASP 61 H 0.02 0.47 -0.05 -0.55 8.40 8.30 2gbwA1 ASP 61 HA 0.02 0.08 0.80 -0.75 4.63 4.78 2gbwA1 ASP 61 HB2 0.05 0.14 0.11 -0.04 2.71 2.97 2gbwA1 ASP 61 HB3 -0.00 0.03 -0.11 -0.04 2.70 2.58 2gbwA1 LYS 62 H -0.04 0.13 0.18 -0.55 8.42 8.12 2gbwA1 LYS 62 HA -0.38 0.27 0.78 -0.75 4.32 4.24 2gbwA1 LYS 62 HB2 -0.14 -0.06 0.19 -0.04 1.87 1.82 2gbwA1 LYS 62 HB3 -0.27 0.06 0.09 -0.04 1.79 1.63 2gbwA1 LYS 62 HG2 -0.56 0.07 -0.05 -0.04 1.46 0.88 2gbwA1 LYS 62 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 2gbwA1 LYS 62 HD2 -0.09 -0.03 0.05 -0.04 1.69 1.58 2gbwA1 LYS 62 HD3 -0.18 0.04 0.02 -0.04 1.68 1.51 2gbwA1 LYS 62 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 2gbwA1 LYS 62 HE3 0.07 -0.01 0.01 -0.04 2.99 3.01 2gbwA1 VAL 63 H -0.27 0.72 0.35 -0.55 8.24 8.50 2gbwA1 VAL 63 HA -0.22 0.15 0.98 -0.75 4.13 4.29 2gbwA1 VAL 63 HB -0.15 0.03 -0.18 -0.04 2.12 1.79 2gbwA1 VAL 63 HG13 -0.03 -0.00 -0.42 -0.04 0.97 0.47 2gbwA1 VAL 63 HG23 -0.13 0.00 -0.40 -0.04 0.95 0.38 2gbwA1 ILE 64 H -0.58 0.69 0.28 -0.55 8.25 8.09 2gbwA1 ILE 64 HA -0.31 0.26 0.99 -0.75 4.18 4.37 2gbwA1 ILE 64 HB -1.76 -0.03 0.02 -0.04 1.89 0.08 2gbwA1 ILE 64 HG12 -0.53 0.08 -0.08 -0.04 1.49 0.92 2gbwA1 ILE 64 HG13 -0.54 -0.07 -0.23 -0.04 1.21 0.32 2gbwA1 ILE 64 HG23 -0.74 0.01 -0.27 -0.04 0.93 -0.11 2gbwA1 ILE 64 HD13 -0.82 -0.04 -0.14 -0.04 0.88 -0.16 2gbwA1 LEU 65 H -0.05 0.77 0.29 -0.55 8.37 8.82 2gbwA1 LEU 65 HA -0.02 0.24 0.99 -0.75 4.35 4.80 2gbwA1 LEU 65 HB2 -0.02 -0.02 -0.13 -0.04 1.64 1.43 2gbwA1 LEU 65 HB3 0.03 0.01 0.05 -0.04 1.64 1.70 2gbwA1 LEU 65 HG 0.11 0.01 -0.44 -0.04 1.64 1.28 2gbwA1 LEU 65 HD13 0.06 0.03 -0.22 -0.04 0.93 0.76 2gbwA1 LEU 65 HD23 -0.06 -0.02 -0.29 -0.04 0.89 0.48 2gbwA1 SER 66 H 0.17 0.66 0.30 -0.55 8.46 9.05 2gbwA1 SER 66 HA 0.31 0.28 1.05 -0.75 4.49 5.38 2gbwA1 SER 66 HB2 0.34 -0.05 -0.21 -0.04 3.95 3.99 2gbwA1 SER 66 HB3 0.28 0.13 0.04 -0.04 3.93 4.34 2gbwA1 HIS 67 H 0.33 0.76 0.24 -0.55 8.41 9.19 2gbwA1 HIS 67 HA -0.20 0.10 0.74 -0.75 4.63 4.52 2gbwA1 HIS 67 HB2 0.20 0.11 0.08 -0.04 3.26 3.61 2gbwA1 HIS 67 HB3 0.06 -0.07 0.19 -0.04 3.20 3.33 2gbwA1 HIS 67 HD2 -0.23 0.22 -0.22 -0.04 6.97 6.69 2gbwA1 HIS 67 HE1 0.01 0.15 -0.09 -0.04 7.75 7.77 2gbwA1 GLN 68 H -0.07 0.57 0.24 -0.55 8.47 8.66 2gbwA1 GLN 68 HA 0.07 0.09 0.52 -0.75 4.36 4.29 2gbwA1 GLN 68 HB2 -0.03 -0.14 -0.07 -0.04 2.15 1.87 2gbwA1 GLN 68 HB3 0.02 -0.14 0.07 -0.04 2.02 1.94 2gbwA1 GLN 68 HG2 0.01 0.18 -0.20 -0.04 2.40 2.36 2gbwA1 GLN 68 HG3 0.03 -0.03 -0.23 -0.04 2.39 2.12 2gbwA1 GLN 68 HE21 0.21 0.34 -0.23 -0.04 6.97 7.25 2gbwA1 GLN 68 HE22 0.15 0.31 -0.21 -0.04 7.69 7.89 2gbwA1 SER 69 H 0.02 0.12 0.15 -0.55 8.46 8.20 2gbwA1 SER 69 HA -0.02 0.14 0.30 -0.75 4.49 4.17 2gbwA1 SER 69 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 2gbwA1 SER 69 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 2gbwA1 ASP 70 H -0.01 0.01 -0.21 -0.55 8.40 7.64 2gbwA1 ASP 70 HA -0.01 0.24 0.75 -0.75 4.63 4.85 2gbwA1 ASP 70 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 2gbwA1 ASP 70 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.67 2gbwA1 GLY 71 H 0.01 0.38 -0.51 -0.55 8.43 7.76 2gbwA1 GLY 71 HA2 0.05 0.12 0.23 -0.51 4.01 3.89 2gbwA1 GLY 71 HA3 -0.04 0.08 0.31 -0.51 4.01 3.85 2gbwA1 THR 72 H -0.14 -0.12 -0.42 -0.55 8.28 7.05 2gbwA1 THR 72 HA -0.19 0.19 0.75 -0.75 4.39 4.38 2gbwA1 THR 72 HB -0.01 0.06 0.11 -0.04 4.32 4.43 2gbwA1 THR 72 HG23 -0.02 0.03 -0.07 -0.04 1.22 1.11 2gbwA1 PHE 73 H 0.09 0.22 0.16 -0.55 8.34 8.26 2gbwA1 PHE 73 HA 0.01 0.30 0.99 -0.75 4.62 5.16 2gbwA1 PHE 73 HB2 -0.02 -0.07 -0.04 -0.04 3.15 2.98 2gbwA1 PHE 73 HB3 -0.01 0.06 -0.09 -0.04 3.06 2.98 2gbwA1 PHE 73 HD2 -0.08 -0.02 -0.19 -0.04 7.28 6.95 2gbwA1 PHE 73 HE2 -0.22 0.13 -0.06 -0.04 7.38 7.18 2gbwA1 PHE 73 HZ -0.37 0.04 -0.06 -0.04 7.32 6.89 2gbwA1 ARG 74 H 0.20 0.61 0.35 -0.55 8.46 9.07 2gbwA1 ARG 74 HA 0.15 0.14 0.71 -0.75 4.34 4.59 2gbwA1 ARG 74 HB2 0.18 0.07 0.02 -0.04 1.90 2.13 2gbwA1 ARG 74 HB3 0.17 0.07 0.13 -0.04 1.80 2.13 2gbwA1 ARG 74 HG2 0.09 -0.07 -0.50 -0.04 1.67 1.15 2gbwA1 ARG 74 HG3 0.09 -0.10 -0.09 -0.04 1.67 1.53 2gbwA1 ARG 74 HD2 0.09 0.04 0.09 -0.04 3.22 3.41 2gbwA1 ARG 74 HD3 0.10 0.11 0.18 -0.04 3.22 3.57 2gbwA1 ALA 75 H 0.15 0.34 0.27 -0.55 8.40 8.61 2gbwA1 ALA 75 HA -0.03 0.37 0.95 -0.75 4.34 4.88 2gbwA1 ALA 75 HB3 0.01 -0.01 -0.14 -0.04 1.41 1.22 2gbwA1 PHE 76 H -0.35 0.50 0.28 -0.55 8.34 8.22 2gbwA1 PHE 76 HA -0.01 0.15 0.67 -0.75 4.62 4.68 2gbwA1 PHE 76 HB2 -0.05 0.08 -0.31 -0.04 3.15 2.84 2gbwA1 PHE 76 HB3 -0.01 0.12 -0.40 -0.04 3.06 2.73 2gbwA1 PHE 76 HD2 -0.10 0.15 -0.48 -0.04 7.28 6.81 2gbwA1 PHE 76 HE2 -0.19 0.03 -0.27 -0.04 7.38 6.91 2gbwA1 PHE 76 HZ -0.57 -0.02 -0.22 -0.04 7.32 6.48 2gbwA1 ILE 77 H 0.13 0.71 0.18 -0.55 8.25 8.71 2gbwA1 ILE 77 HA -0.05 0.19 0.61 -0.75 4.18 4.18 2gbwA1 ILE 77 HB 0.02 -0.12 0.21 -0.04 1.89 1.97 2gbwA1 ILE 77 HG12 0.06 0.15 -0.00 -0.04 1.49 1.65 2gbwA1 ILE 77 HG13 -0.01 -0.03 0.02 -0.04 1.21 1.15 2gbwA1 ILE 77 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.76 2gbwA1 ILE 77 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 2gbwA1 ASN 78 H -0.14 0.80 0.20 -0.55 8.53 8.84 2gbwA1 ASN 78 HA -0.17 0.05 0.48 -0.75 4.76 4.36 2gbwA1 ASN 78 HB2 -0.27 0.03 -0.26 -0.04 2.88 2.33 2gbwA1 ASN 78 HB3 -0.19 0.01 0.06 -0.04 2.79 2.63 2gbwA1 ASN 78 HD21 -0.23 0.40 0.10 -0.04 7.03 7.27 2gbwA1 ASN 78 HD22 -0.23 0.05 -0.04 -0.04 7.74 7.48 2gbwA1 SER 79 H -0.09 0.56 -0.19 -0.55 8.46 8.19 2gbwA1 SER 79 HA -0.08 0.16 0.52 -0.75 4.49 4.34 2gbwA1 SER 79 HB2 -0.05 -0.01 -0.21 -0.04 3.95 3.64 2gbwA1 SER 79 HB3 -0.04 -0.05 -0.06 -0.04 3.93 3.73 2gbwA1 CYS 80 H -0.04 0.63 -0.14 -0.55 8.50 8.41 2gbwA1 CYS 80 HA -0.15 0.08 0.36 -0.75 4.58 4.12 2gbwA1 CYS 80 HB2 0.10 0.17 0.05 -0.04 2.97 3.24 2gbwA1 CYS 80 HB3 0.05 -0.23 0.06 -0.04 2.97 2.81 2gbwA1 SER 81 H 0.47 0.17 0.13 -0.55 8.46 8.68 2gbwA1 SER 81 HA 0.13 0.20 0.52 -0.75 4.49 4.59 2gbwA1 SER 81 HB2 0.32 -0.02 0.12 -0.04 3.95 4.33 2gbwA1 SER 81 HB3 0.25 0.15 -0.05 -0.04 3.93 4.23 2gbwA1 HIS 82 H -0.06 -0.13 -0.37 -0.55 8.41 7.30 2gbwA1 HIS 82 HA -0.51 0.22 0.69 -0.75 4.63 4.27 2gbwA1 HIS 82 HB2 -2.92 0.01 0.04 -0.04 3.26 0.37 2gbwA1 HIS 82 HB3 -0.78 -0.22 0.15 -0.04 3.20 2.30 2gbwA1 HIS 82 HD2 -0.30 0.08 -0.03 -0.04 6.97 6.68 2gbwA1 HIS 82 HE1 -1.83 0.03 -0.05 -0.04 7.75 5.85 2gbwA1 ARG 83 H -0.27 -0.06 0.04 -0.55 8.46 7.61 2gbwA1 ARG 83 HA -0.19 0.34 0.84 -0.75 4.34 4.58 2gbwA1 ARG 83 HB2 -0.04 -0.09 0.03 -0.04 1.90 1.75 2gbwA1 ARG 83 HB3 -0.08 0.07 0.15 -0.04 1.80 1.89 2gbwA1 ARG 83 HG2 -1.37 -0.12 -0.11 -0.04 1.67 0.03 2gbwA1 ARG 83 HG3 -0.41 0.03 -0.03 -0.04 1.67 1.22 2gbwA1 ARG 83 HD2 -0.52 0.22 -0.43 -0.04 3.22 2.45 2gbwA1 ARG 83 HD3 -0.64 -0.01 -0.12 -0.04 3.22 2.41 2gbwA1 GLY 84 H -0.04 0.02 -0.16 -0.55 8.43 7.70 2gbwA1 GLY 84 HA2 -0.01 0.29 0.23 -0.51 4.01 4.01 2gbwA1 GLY 84 HA3 -0.01 0.16 0.39 -0.51 4.01 4.04 2gbwA1 ASN 85 H 0.06 -0.07 -0.19 -0.55 8.53 7.78 2gbwA1 ASN 85 HA 0.03 0.09 0.30 -0.75 4.76 4.43 2gbwA1 ASN 85 HB2 0.16 0.00 0.06 -0.04 2.88 3.06 2gbwA1 ASN 85 HB3 0.12 -0.16 0.01 -0.04 2.79 2.72 2gbwA1 ASN 85 HD21 0.13 0.03 -0.00 -0.04 7.03 7.15 2gbwA1 ASN 85 HD22 0.13 -0.21 -0.06 -0.04 7.74 7.55 2gbwA1 GLN 86 H 0.01 0.10 0.18 -0.55 8.47 8.21 2gbwA1 GLN 86 HA -0.10 0.37 0.58 -0.75 4.36 4.45 2gbwA1 GLN 86 HB2 -0.08 0.04 0.17 -0.04 2.15 2.24 2gbwA1 GLN 86 HB3 -0.17 -0.08 0.07 -0.04 2.02 1.80 2gbwA1 GLN 86 HG2 -0.51 -0.08 -0.39 -0.04 2.40 1.38 2gbwA1 GLN 86 HG3 -0.23 0.12 0.09 -0.04 2.39 2.33 2gbwA1 GLN 86 HE21 -0.08 -0.03 0.01 -0.04 6.97 6.83 2gbwA1 GLN 86 HE22 -0.26 0.41 0.08 -0.04 7.69 7.87 2gbwA1 ILE 87 H -0.15 0.20 -0.09 -0.55 8.25 7.66 2gbwA1 ILE 87 HA 0.03 -0.03 0.21 -0.75 4.18 3.64 2gbwA1 ILE 87 HB -0.14 0.02 -0.03 -0.04 1.89 1.69 2gbwA1 ILE 87 HG12 -0.17 -0.10 -0.16 -0.04 1.49 1.02 2gbwA1 ILE 87 HG13 -0.17 0.01 -0.25 -0.04 1.21 0.77 2gbwA1 ILE 87 HG23 0.15 -0.01 -0.37 -0.04 0.93 0.66 2gbwA1 ILE 87 HD13 -0.65 0.05 -0.21 -0.04 0.88 0.03 2gbwA1 CYS 88 H -0.21 0.18 -0.05 -0.55 8.50 7.87 2gbwA1 CYS 88 HA 0.02 0.17 0.87 -0.75 4.58 4.89 2gbwA1 CYS 88 HB2 -0.07 -0.03 -0.21 -0.04 2.97 2.62 2gbwA1 CYS 88 HB3 -0.24 0.07 -0.03 -0.04 2.97 2.72 2gbwA1 HIS 89 H 0.13 0.13 0.10 -0.55 8.41 8.22 2gbwA1 HIS 89 HA 0.03 0.24 0.80 -0.75 4.63 4.94 2gbwA1 HIS 89 HB2 0.05 -0.02 0.04 -0.04 3.26 3.29 2gbwA1 HIS 89 HB3 0.03 0.01 0.09 -0.04 3.20 3.29 2gbwA1 HIS 89 HD2 0.03 0.01 -0.09 -0.04 6.97 6.88 2gbwA1 HIS 89 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 2gbwA1 ALA 90 H 0.19 -0.01 -0.08 -0.55 8.40 7.96 2gbwA1 ALA 90 HA 0.14 0.05 0.44 -0.75 4.34 4.21 2gbwA1 ALA 90 HB3 0.31 0.03 0.01 -0.04 1.41 1.71 2gbwA1 ASP 91 H 0.06 0.11 0.23 -0.55 8.40 8.25 2gbwA1 ASP 91 HA 0.08 0.11 0.57 -0.75 4.63 4.63 2gbwA1 ASP 91 HB2 -0.03 -0.05 0.19 -0.04 2.71 2.78 2gbwA1 ASP 91 HB3 -0.05 0.04 0.06 -0.04 2.70 2.71 2gbwA1 SER 92 H -0.02 0.15 0.02 -0.55 8.46 8.06 2gbwA1 SER 92 HA -0.43 0.24 0.58 -0.75 4.49 4.13 2gbwA1 SER 92 HB2 -0.22 0.16 0.30 -0.04 3.95 4.15 2gbwA1 SER 92 HB3 -0.09 0.06 -0.03 -0.04 3.93 3.83 2gbwA1 GLY 93 H -0.83 0.59 0.37 -0.55 8.43 8.01 2gbwA1 GLY 93 HA2 -0.21 0.03 0.39 -0.51 4.01 3.71 2gbwA1 GLY 93 HA3 -0.27 0.05 0.49 -0.51 4.01 3.77 2gbwA1 ASN 94 H 0.05 0.22 0.16 -0.55 8.53 8.40 2gbwA1 ASN 94 HA 0.12 0.36 0.79 -0.75 4.76 5.28 2gbwA1 ASN 94 HB2 -0.02 0.01 -0.17 -0.04 2.88 2.65 2gbwA1 ASN 94 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 2gbwA1 ASN 94 HD21 -0.02 0.43 0.06 -0.04 7.03 7.45 2gbwA1 ASN 94 HD22 -0.02 -0.04 -0.25 -0.04 7.74 7.39 2gbwA1 ALA 95 H 0.18 0.81 0.20 -0.55 8.40 9.03 2gbwA1 ALA 95 HA -0.05 0.06 0.88 -0.75 4.34 4.46 2gbwA1 ALA 95 HB3 -0.44 0.06 -0.14 -0.04 1.41 0.85 2gbwA1 LYS 96 H -0.10 0.15 0.16 -0.55 8.42 8.08 2gbwA1 LYS 96 HA -0.04 0.19 0.88 -0.75 4.32 4.60 2gbwA1 LYS 96 HB2 -0.05 0.00 0.11 -0.04 1.87 1.89 2gbwA1 LYS 96 HB3 -0.04 -0.03 0.10 -0.04 1.79 1.79 2gbwA1 LYS 96 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 2gbwA1 LYS 96 HG3 -0.02 0.03 -0.12 -0.04 1.46 1.31 2gbwA1 LYS 96 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.61 2gbwA1 LYS 96 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.60 2gbwA1 LYS 96 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2gbwA1 LYS 96 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.92 2gbwA1 ALA 97 H -0.28 0.19 -0.00 -0.55 8.40 7.76 2gbwA1 ALA 97 HA -0.09 0.18 0.40 -0.75 4.34 4.08 2gbwA1 ALA 97 HB3 -0.04 0.01 -0.13 -0.04 1.41 1.21 2gbwA1 PHE 98 H 0.23 0.71 0.26 -0.55 8.34 8.99 2gbwA1 PHE 98 HA 0.03 0.15 0.81 -0.75 4.62 4.85 2gbwA1 PHE 98 HB2 0.19 -0.02 -0.02 -0.04 3.15 3.26 2gbwA1 PHE 98 HB3 0.04 0.01 -0.21 -0.04 3.06 2.86 2gbwA1 PHE 98 HD2 -0.06 0.05 -0.24 -0.04 7.28 6.99 2gbwA1 PHE 98 HE2 -0.94 0.01 -0.27 -0.04 7.38 6.14 2gbwA1 PHE 98 HZ -0.23 0.09 -0.23 -0.04 7.32 6.91 2gbwA1 VAL 99 H 0.18 0.24 0.11 -0.55 8.24 8.22 2gbwA1 VAL 99 HA 0.23 0.24 0.85 -0.75 4.13 4.69 2gbwA1 VAL 99 HB 0.11 -0.01 0.03 -0.04 2.12 2.21 2gbwA1 VAL 99 HG13 0.13 0.05 -0.26 -0.04 0.97 0.84 2gbwA1 VAL 99 HG23 0.06 -0.01 -0.23 -0.04 0.95 0.73 2gbwA1 CYS 100 H 0.35 0.67 0.23 -0.55 8.50 9.20 2gbwA1 CYS 100 HA 0.19 0.27 0.72 -0.75 4.58 5.00 2gbwA1 CYS 100 HB2 0.37 0.07 0.09 -0.04 2.97 3.46 2gbwA1 CYS 100 HB3 0.34 -0.09 0.22 -0.04 2.97 3.40 2gbwA1 ASN 101 H 0.15 0.30 0.19 -0.55 8.53 8.62 2gbwA1 ASN 101 HA 0.11 0.11 0.21 -0.75 4.76 4.44 2gbwA1 ASN 101 HB2 0.11 -0.01 0.06 -0.04 2.88 3.00 2gbwA1 ASN 101 HB3 0.07 0.02 0.04 -0.04 2.79 2.87 2gbwA1 ASN 101 HD21 0.15 -0.03 0.03 -0.04 7.03 7.14 2gbwA1 ASN 101 HD22 0.13 -0.01 0.01 -0.04 7.74 7.83 2gbwA1 TYR 102 H 0.19 -0.04 -0.32 -0.55 8.29 7.56 2gbwA1 TYR 102 HA -0.14 0.18 0.57 -0.75 4.56 4.42 2gbwA1 TYR 102 HB2 -0.06 0.01 0.06 -0.04 3.06 3.03 2gbwA1 TYR 102 HB3 -0.05 -0.16 0.11 -0.04 2.98 2.85 2gbwA1 TYR 102 HD2 -0.22 -0.01 0.01 -0.04 7.15 6.89 2gbwA1 TYR 102 HE2 -0.06 0.03 -0.01 -0.04 6.85 6.76 2gbwA1 HIS 103 H 0.13 -0.08 0.04 -0.55 8.41 7.97 2gbwA1 HIS 103 HA 0.07 0.30 0.86 -0.75 4.63 5.10 2gbwA1 HIS 103 HB2 -0.15 -0.11 0.03 -0.04 3.26 2.99 2gbwA1 HIS 103 HB3 0.01 0.06 0.11 -0.04 3.20 3.33 2gbwA1 HIS 103 HD2 -0.09 0.05 -0.04 -0.04 6.97 6.84 2gbwA1 HIS 103 HE1 -1.62 0.01 -0.06 -0.04 7.75 6.04 2gbwA1 GLY 104 H 0.19 0.18 0.01 -0.55 8.43 8.26 2gbwA1 GLY 104 HA2 0.17 0.20 0.27 -0.51 4.01 4.14 2gbwA1 GLY 104 HA3 0.16 0.09 0.51 -0.51 4.01 4.27 2gbwA1 TRP 105 H 0.43 -0.08 -0.06 -0.55 7.97 7.72 2gbwA1 TRP 105 HA -0.12 0.14 0.74 -0.75 4.62 4.62 2gbwA1 TRP 105 HB2 0.11 -0.15 0.13 -0.04 3.23 3.28 2gbwA1 TRP 105 HB3 -0.35 0.08 -0.03 -0.04 3.23 2.89 2gbwA1 TRP 105 HD1 -0.06 0.03 -0.12 -0.04 7.22 7.03 2gbwA1 TRP 105 HE1 -0.21 0.07 -0.05 -0.04 10.20 9.97 2gbwA1 TRP 105 HE3 0.08 -0.04 -0.05 -0.04 7.59 7.54 2gbwA1 TRP 105 HZ2 -0.24 0.04 -0.06 -0.04 7.44 7.14 2gbwA1 TRP 105 HZ3 0.06 0.12 -0.26 -0.04 7.13 7.01 2gbwA1 TRP 105 HH2 -0.02 0.10 -0.09 -0.04 7.19 7.13 2gbwA1 VAL 106 H -0.23 0.62 0.39 -0.55 8.24 8.46 2gbwA1 VAL 106 HA 0.07 0.22 0.71 -0.75 4.13 4.38 2gbwA1 VAL 106 HB -0.13 -0.11 0.13 -0.04 2.12 1.97 2gbwA1 VAL 106 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.66 2gbwA1 VAL 106 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.82 2gbwA1 PHE 107 H 0.29 0.81 0.41 -0.55 8.34 9.29 2gbwA1 PHE 107 HA -0.02 0.23 1.01 -0.75 4.62 5.09 2gbwA1 PHE 107 HB2 0.16 -0.00 0.09 -0.04 3.15 3.35 2gbwA1 PHE 107 HB3 -0.12 0.04 -0.07 -0.04 3.06 2.87 2gbwA1 PHE 107 HD2 0.04 0.17 -0.16 -0.04 7.28 7.28 2gbwA1 PHE 107 HE2 0.18 0.08 -0.02 -0.04 7.38 7.58 2gbwA1 PHE 107 HZ 0.39 -0.26 0.04 -0.04 7.32 7.44 2gbwA1 GLY 108 H 0.03 0.71 0.24 -0.55 8.43 8.86 2gbwA1 GLY 108 HA2 0.07 0.22 0.57 -0.51 4.01 4.35 2gbwA1 GLY 108 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 2gbwA1 GLN 109 H 0.10 0.20 0.13 -0.55 8.47 8.36 2gbwA1 GLN 109 HA 0.51 0.16 0.14 -0.75 4.36 4.42 2gbwA1 GLN 109 HB2 0.12 -0.10 0.02 -0.04 2.15 2.15 2gbwA1 GLN 109 HB3 0.22 0.06 -0.04 -0.04 2.02 2.22 2gbwA1 GLN 109 HG2 0.14 0.14 -0.08 -0.04 2.40 2.55 2gbwA1 GLN 109 HG3 0.07 0.06 0.08 -0.04 2.39 2.56 2gbwA1 GLN 109 HE21 0.02 -0.03 0.03 -0.04 6.97 6.95 2gbwA1 GLN 109 HE22 0.02 -0.00 0.13 -0.04 7.69 7.79 2gbwA1 ASP 110 H 0.05 -0.07 -0.41 -0.55 8.40 7.42 2gbwA1 ASP 110 HA 0.20 0.31 0.82 -0.75 4.63 5.21 2gbwA1 ASP 110 HB2 0.05 0.08 0.11 -0.04 2.71 2.91 2gbwA1 ASP 110 HB3 0.07 -0.01 -0.05 -0.04 2.70 2.67 2gbwA1 GLY 111 H -0.38 0.48 -0.37 -0.55 8.43 7.62 2gbwA1 GLY 111 HA2 -1.37 0.05 0.18 -0.51 4.01 2.35 2gbwA1 GLY 111 HA3 -1.06 0.26 0.48 -0.51 4.01 3.18 2gbwA1 SER 112 H -0.11 -0.05 -0.28 -0.55 8.46 7.47 2gbwA1 SER 112 HA -0.02 0.12 0.50 -0.75 4.49 4.33 2gbwA1 SER 112 HB2 -0.04 -0.15 0.03 -0.04 3.95 3.75 2gbwA1 SER 112 HB3 -0.05 0.11 -0.11 -0.04 3.93 3.84 2gbwA1 LEU 113 H -0.04 0.22 0.10 -0.55 8.37 8.10 2gbwA1 LEU 113 HA -0.46 0.14 0.77 -0.75 4.35 4.05 2gbwA1 LEU 113 HB2 -0.11 0.20 -0.00 -0.04 1.64 1.68 2gbwA1 LEU 113 HB3 -0.20 0.10 0.09 -0.04 1.64 1.58 2gbwA1 LEU 113 HG -0.55 -0.07 -0.30 -0.04 1.64 0.67 2gbwA1 LEU 113 HD13 -0.81 0.04 -0.03 -0.04 0.93 0.09 2gbwA1 LEU 113 HD23 -0.75 -0.01 -0.08 -0.04 0.89 0.01 2gbwA1 VAL 114 H -0.27 0.60 0.34 -0.55 8.24 8.35 2gbwA1 VAL 114 HA -0.16 0.18 0.64 -0.75 4.13 4.05 2gbwA1 VAL 114 HB -0.09 -0.01 0.03 -0.04 2.12 2.01 2gbwA1 VAL 114 HG13 -0.07 0.02 -0.18 -0.04 0.97 0.70 2gbwA1 VAL 114 HG23 -0.09 0.03 -0.20 -0.04 0.95 0.64 2gbwA1 ASP 115 H -0.31 0.34 0.20 -0.55 8.40 8.08 2gbwA1 ASP 115 HA -0.23 0.09 0.62 -0.75 4.63 4.36 2gbwA1 ASP 115 HB2 -0.12 0.09 -0.32 -0.04 2.71 2.31 2gbwA1 ASP 115 HB3 -0.13 -0.03 -0.07 -0.04 2.70 2.43 2gbwA1 VAL 116 H -0.27 0.23 0.15 -0.55 8.24 7.79 2gbwA1 VAL 116 HA -0.30 0.20 0.77 -0.75 4.13 4.05 2gbwA1 VAL 116 HB -0.55 0.11 -0.01 -0.04 2.12 1.64 2gbwA1 VAL 116 HG13 -1.57 -0.02 -0.19 -0.04 0.97 -0.84 2gbwA1 VAL 116 HG23 -0.51 -0.01 -0.13 -0.04 0.95 0.27 2gbwA1 PRO 117 HA 0.01 -0.03 0.55 -0.51 4.44 4.46 2gbwA1 PRO 117 HB2 0.12 0.05 0.04 -0.04 2.28 2.45 2gbwA1 PRO 117 HB3 0.06 0.01 0.10 -0.04 2.02 2.16 2gbwA1 PRO 117 HG2 0.16 0.34 0.15 -0.04 2.03 2.64 2gbwA1 PRO 117 HG3 0.08 0.04 0.06 -0.04 2.03 2.16 2gbwA1 PRO 117 HD2 0.25 0.05 -0.04 -0.04 3.68 3.90 2gbwA1 PRO 117 HD3 0.07 0.29 -0.08 -0.04 3.65 3.89 2gbwA1 LEU 118 H 0.01 0.14 0.23 -0.55 8.37 8.19 2gbwA1 LEU 118 HA -0.00 -0.03 0.37 -0.75 4.35 3.93 2gbwA1 LEU 118 HB2 0.04 0.24 -0.18 -0.04 1.64 1.70 2gbwA1 LEU 118 HB3 -0.02 -0.09 0.13 -0.04 1.64 1.62 2gbwA1 LEU 118 HG 0.04 -0.05 -0.24 -0.04 1.64 1.35 2gbwA1 LEU 118 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 2gbwA1 LEU 118 HD23 0.00 0.00 0.05 -0.04 0.89 0.91 2gbwA1 GLU 119 H -0.02 0.25 -0.10 -0.55 8.60 8.19 2gbwA1 GLU 119 HA 0.08 0.11 0.28 -0.75 4.29 4.02 2gbwA1 GLU 119 HB2 -0.15 0.17 0.13 -0.04 2.09 2.19 2gbwA1 GLU 119 HB3 -0.08 -0.03 0.11 -0.04 1.99 1.94 2gbwA1 GLU 119 HG2 -0.09 -0.05 -0.13 -0.04 2.34 2.03 2gbwA1 GLU 119 HG3 -0.21 -0.02 0.04 -0.04 2.34 2.11 2gbwA1 SER 120 H -0.03 0.07 -0.09 -0.55 8.46 7.86 2gbwA1 SER 120 HA -0.02 0.09 0.55 -0.75 4.49 4.35 2gbwA1 SER 120 HB2 -0.03 -0.08 0.09 -0.04 3.95 3.89 2gbwA1 SER 120 HB3 -0.02 0.11 -0.04 -0.04 3.93 3.93 2gbwA1 ARG 121 H -0.05 -0.03 -0.08 -0.55 8.46 7.76 2gbwA1 ARG 121 HA -0.07 0.10 0.35 -0.75 4.34 3.97 2gbwA1 ARG 121 HB2 -0.05 -0.12 0.14 -0.04 1.90 1.83 2gbwA1 ARG 121 HB3 -0.06 0.09 -0.04 -0.04 1.80 1.75 2gbwA1 ARG 121 HG2 -0.03 -0.08 0.06 -0.04 1.67 1.59 2gbwA1 ARG 121 HG3 -0.02 -0.00 0.05 -0.04 1.67 1.66 2gbwA1 ARG 121 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 2gbwA1 ARG 121 HD3 -0.03 0.05 0.05 -0.04 3.22 3.25 2gbwA1 CYS 122 H -0.12 0.47 -0.05 -0.55 8.50 8.25 2gbwA1 CYS 122 HA -0.31 0.24 0.87 -0.75 4.58 4.62 2gbwA1 CYS 122 HB2 -0.16 0.08 0.08 -0.04 2.97 2.93 2gbwA1 CYS 122 HB3 -0.24 0.02 0.01 -0.04 2.97 2.72 2gbwA1 TYR 123 H -0.01 0.27 0.05 -0.55 8.29 8.04 2gbwA1 TYR 123 HA -0.03 0.22 0.85 -0.75 4.56 4.84 2gbwA1 TYR 123 HB2 -0.10 0.11 0.22 -0.04 3.06 3.24 2gbwA1 TYR 123 HB3 -0.06 -0.20 0.10 -0.04 2.98 2.78 2gbwA1 TYR 123 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 2gbwA1 TYR 123 HE2 0.10 0.05 -0.07 -0.04 6.85 6.88 2gbwA1 HIS 124 H -0.28 0.18 -0.34 -0.55 8.41 7.43 2gbwA1 HIS 124 HA 0.01 0.20 0.34 -0.75 4.63 4.43 2gbwA1 HIS 124 HB2 0.02 0.11 -0.07 -0.04 3.26 3.29 2gbwA1 HIS 124 HB3 0.01 -0.04 0.12 -0.04 3.20 3.24 2gbwA1 HIS 124 HD2 -0.00 0.02 -0.29 -0.04 6.97 6.65 2gbwA1 HIS 124 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 2gbwA1 ASN 125 H 0.03 0.45 -0.09 -0.55 8.53 8.37 2gbwA1 ASN 125 HA -0.03 -0.07 0.19 -0.75 4.76 4.10 2gbwA1 ASN 125 HB2 0.02 0.19 -0.08 -0.04 2.88 2.97 2gbwA1 ASN 125 HB3 -0.02 -0.02 0.20 -0.04 2.79 2.91 2gbwA1 ASN 125 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 2gbwA1 ASN 125 HD22 0.00 0.08 -0.09 -0.04 7.74 7.69 2gbwA1 SER 126 H 0.09 0.44 -0.37 -0.55 8.46 8.07 2gbwA1 SER 126 HA 0.01 0.18 0.82 -0.75 4.49 4.75 2gbwA1 SER 126 HB2 0.11 0.11 0.04 -0.04 3.95 4.17 2gbwA1 SER 126 HB3 0.05 -0.09 0.14 -0.04 3.93 3.99 2gbwA1 LEU 127 H -0.06 0.03 -0.16 -0.55 8.37 7.63 2gbwA1 LEU 127 HA -0.03 0.16 0.76 -0.75 4.35 4.48 2gbwA1 LEU 127 HB2 -0.39 0.03 0.04 -0.04 1.64 1.28 2gbwA1 LEU 127 HB3 -0.41 -0.07 0.06 -0.04 1.64 1.19 2gbwA1 LEU 127 HG -0.37 -0.03 -0.37 -0.04 1.64 0.83 2gbwA1 LEU 127 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.86 2gbwA1 LEU 127 HD23 -1.28 -0.01 -0.10 -0.04 0.89 -0.54 2gbwA1 ASP 128 H -0.04 0.23 0.06 -0.55 8.40 8.10 2gbwA1 ASP 128 HA -0.08 0.14 0.59 -0.75 4.63 4.53 2gbwA1 ASP 128 HB2 -0.02 0.11 0.07 -0.04 2.71 2.83 2gbwA1 ASP 128 HB3 -0.02 0.02 0.21 -0.04 2.70 2.86 2gbwA1 LYS 129 H -0.16 0.40 0.11 -0.55 8.42 8.22 2gbwA1 LYS 129 HA -0.24 0.05 0.09 -0.75 4.32 3.46 2gbwA1 LYS 129 HB2 -0.19 0.01 0.05 -0.04 1.87 1.70 2gbwA1 LYS 129 HB3 -0.27 0.18 -0.01 -0.04 1.79 1.65 2gbwA1 LYS 129 HG2 -0.51 -0.06 -0.15 -0.04 1.46 0.71 2gbwA1 LYS 129 HG3 -0.30 0.15 -0.02 -0.04 1.46 1.24 2gbwA1 LYS 129 HD2 -0.49 -0.06 -0.33 -0.04 1.69 0.77 2gbwA1 LYS 129 HD3 -0.44 -0.08 -0.14 -0.04 1.68 0.97 2gbwA1 LYS 129 HE2 -0.23 0.17 -0.17 -0.04 2.99 2.72 2gbwA1 LYS 129 HE3 -0.25 -0.01 -0.29 -0.04 2.99 2.40 2gbwA1 GLN 130 H -0.08 0.09 -0.25 -0.55 8.47 7.68 2gbwA1 GLN 130 HA -0.05 0.09 0.44 -0.75 4.36 4.08 2gbwA1 GLN 130 HB2 -0.04 0.01 0.02 -0.04 2.15 2.10 2gbwA1 GLN 130 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2gbwA1 GLN 130 HG2 -0.05 0.02 0.01 -0.04 2.40 2.34 2gbwA1 GLN 130 HG3 -0.07 -0.06 0.02 -0.04 2.39 2.25 2gbwA1 GLN 130 HE21 -0.03 0.02 -0.00 -0.04 6.97 6.91 2gbwA1 GLN 130 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 2gbwA1 LYS 131 H -0.03 0.41 -0.28 -0.55 8.42 7.96 2gbwA1 LYS 131 HA 0.01 0.16 0.78 -0.75 4.32 4.51 2gbwA1 LYS 131 HB2 0.00 0.11 0.11 -0.04 1.87 2.05 2gbwA1 LYS 131 HB3 0.02 0.01 0.16 -0.04 1.79 1.95 2gbwA1 LYS 131 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 2gbwA1 LYS 131 HG3 -0.01 -0.11 -0.08 -0.04 1.46 1.22 2gbwA1 LYS 131 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2gbwA1 LYS 131 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2gbwA1 LYS 131 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 2gbwA1 LYS 131 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2gbwA1 LEU 132 H -0.01 0.34 -0.36 -0.55 8.37 7.80 2gbwA1 LEU 132 HA 0.12 0.24 0.71 -0.75 4.35 4.66 2gbwA1 LEU 132 HB2 -0.04 0.01 0.04 -0.04 1.64 1.61 2gbwA1 LEU 132 HB3 0.25 -0.09 0.10 -0.04 1.64 1.86 2gbwA1 LEU 132 HG 0.04 -0.01 -0.30 -0.04 1.64 1.33 2gbwA1 LEU 132 HD13 0.00 -0.05 -0.22 -0.04 0.93 0.63 2gbwA1 LEU 132 HD23 0.22 0.05 -0.04 -0.04 0.89 1.07 2gbwA1 ALA 133 H 0.04 0.12 -0.19 -0.55 8.40 7.83 2gbwA1 ALA 133 HA 0.12 -0.09 0.66 -0.75 4.34 4.27 2gbwA1 ALA 133 HB3 0.00 0.01 -0.03 -0.04 1.41 1.36 2gbwA1 ALA 134 H 0.10 0.38 0.26 -0.55 8.40 8.59 2gbwA1 ALA 134 HA -0.02 0.07 0.61 -0.75 4.34 4.26 2gbwA1 ALA 134 HB3 -0.29 0.02 0.11 -0.04 1.41 1.21 2gbwA1 LYS 135 H 0.03 0.10 0.15 -0.55 8.42 8.15 2gbwA1 LYS 135 HA 0.04 0.04 0.23 -0.75 4.32 3.88 2gbwA1 LYS 135 HB2 0.02 0.02 0.14 -0.04 1.87 2.00 2gbwA1 LYS 135 HB3 0.03 -0.11 0.18 -0.04 1.79 1.84 2gbwA1 LYS 135 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 2gbwA1 LYS 135 HG3 0.05 0.29 -0.20 -0.04 1.46 1.56 2gbwA1 LYS 135 HD2 0.03 -0.06 0.09 -0.04 1.69 1.71 2gbwA1 LYS 135 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 2gbwA1 LYS 135 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 2gbwA1 LYS 135 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 2gbwA1 SER 136 H 0.05 0.06 0.20 -0.55 8.46 8.23 2gbwA1 SER 136 HA 0.14 0.18 0.60 -0.75 4.49 4.66 2gbwA1 SER 136 HB2 0.08 0.04 0.11 -0.04 3.95 4.14 2gbwA1 SER 136 HB3 0.06 0.02 0.15 -0.04 3.93 4.11 2gbwA1 VAL 137 H 0.11 0.61 0.28 -0.55 8.24 8.70 2gbwA1 VAL 137 HA 0.07 0.16 0.68 -0.75 4.13 4.28 2gbwA1 VAL 137 HB 0.05 -0.05 -0.19 -0.04 2.12 1.89 2gbwA1 VAL 137 HG13 -0.12 0.05 -0.24 -0.04 0.97 0.62 2gbwA1 VAL 137 HG23 0.14 0.00 -0.30 -0.04 0.95 0.75 2gbwA1 ARG 138 H -0.03 0.42 0.16 -0.55 8.46 8.45 2gbwA1 ARG 138 HA 0.09 0.01 0.52 -0.75 4.34 4.22 2gbwA1 ARG 138 HB2 -0.18 0.04 0.10 -0.04 1.90 1.82 2gbwA1 ARG 138 HB3 0.19 -0.03 -0.09 -0.04 1.80 1.83 2gbwA1 ARG 138 HG2 0.05 -0.04 -0.01 -0.04 1.67 1.62 2gbwA1 ARG 138 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.61 2gbwA1 ARG 138 HD2 -0.04 -0.03 -0.17 -0.04 3.22 2.94 2gbwA1 ARG 138 HD3 -0.23 0.01 -0.25 -0.04 3.22 2.72 2gbwA1 VAL 139 H 0.18 0.19 0.24 -0.55 8.24 8.30 2gbwA1 VAL 139 HA 0.31 0.35 0.98 -0.75 4.13 5.01 2gbwA1 VAL 139 HB 0.15 0.03 0.08 -0.04 2.12 2.34 2gbwA1 VAL 139 HG13 0.13 -0.02 -0.24 -0.04 0.97 0.80 2gbwA1 VAL 139 HG23 0.12 0.04 -0.30 -0.04 0.95 0.77 2gbwA1 GLU 140 H 0.25 0.56 0.25 -0.55 8.60 9.11 2gbwA1 GLU 140 HA 0.02 0.12 0.54 -0.75 4.29 4.21 2gbwA1 GLU 140 HB2 -0.81 -0.02 -0.00 -0.04 2.09 1.21 2gbwA1 GLU 140 HB3 -0.28 -0.04 0.10 -0.04 1.99 1.74 2gbwA1 GLU 140 HG2 0.01 0.11 0.15 -0.04 2.34 2.57 2gbwA1 GLU 140 HG3 0.19 0.03 -0.42 -0.04 2.34 2.09 2gbwA1 THR 141 H -0.01 0.19 0.17 -0.55 8.28 8.08 2gbwA1 THR 141 HA 0.07 0.41 1.05 -0.75 4.39 5.16 2gbwA1 THR 141 HB -0.12 -0.05 -0.15 -0.04 4.32 3.96 2gbwA1 THR 141 HG23 -0.12 0.01 -0.29 -0.04 1.22 0.78 2gbwA1 TYR 142 H 0.21 0.78 0.16 -0.55 8.29 8.89 2gbwA1 TYR 142 HA 0.05 0.09 0.65 -0.75 4.56 4.59 2gbwA1 TYR 142 HB2 0.00 -0.02 -0.19 -0.04 3.06 2.82 2gbwA1 TYR 142 HB3 0.31 0.03 0.02 -0.04 2.98 3.29 2gbwA1 TYR 142 HD2 0.29 0.01 -0.08 -0.04 7.15 7.33 2gbwA1 TYR 142 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.74 2gbwA1 LYS 143 H -0.27 0.19 0.04 -0.55 8.42 7.82 2gbwA1 LYS 143 HA -0.14 0.09 0.31 -0.75 4.32 3.81 2gbwA1 LYS 143 HB2 0.22 0.06 -0.03 -0.04 1.87 2.09 2gbwA1 LYS 143 HB3 0.06 0.28 0.23 -0.04 1.79 2.31 2gbwA1 LYS 143 HG2 -1.09 -0.14 -0.18 -0.04 1.46 0.00 2gbwA1 LYS 143 HG3 -0.04 -0.04 -0.22 -0.04 1.46 1.13 2gbwA1 LYS 143 HD2 -0.01 0.18 -0.18 -0.04 1.69 1.64 2gbwA1 LYS 143 HD3 -0.17 -0.00 0.01 -0.04 1.68 1.48 2gbwA1 LYS 143 HE2 -0.43 -0.06 -0.07 -0.04 2.99 2.39 2gbwA1 LYS 143 HE3 -0.06 -0.03 -0.12 -0.04 2.99 2.74 2gbwA1 GLY 144 H -0.18 0.01 -0.35 -0.55 8.43 7.36 2gbwA1 GLY 144 HA2 -0.47 -0.01 0.28 -0.51 4.01 3.30 2gbwA1 GLY 144 HA3 -0.70 0.23 0.67 -0.51 4.01 3.70 2gbwA1 PHE 145 H -0.10 0.55 -0.42 -0.55 8.34 7.82 2gbwA1 PHE 145 HA -0.50 0.11 0.84 -0.75 4.62 4.32 2gbwA1 PHE 145 HB2 -0.10 0.09 0.10 -0.04 3.15 3.19 2gbwA1 PHE 145 HB3 -0.25 0.01 -0.02 -0.04 3.06 2.76 2gbwA1 PHE 145 HD2 -0.65 0.11 -0.03 -0.04 7.28 6.67 2gbwA1 PHE 145 HE2 -1.21 0.01 -0.11 -0.04 7.38 6.03 2gbwA1 PHE 145 HZ -0.89 -0.04 -0.26 -0.04 7.32 6.10 2gbwA1 ILE 146 H -0.23 0.67 0.24 -0.55 8.25 8.38 2gbwA1 ILE 146 HA -0.04 0.20 0.79 -0.75 4.18 4.39 2gbwA1 ILE 146 HB -0.23 -0.10 -0.27 -0.04 1.89 1.25 2gbwA1 ILE 146 HG12 -0.55 0.02 -0.33 -0.04 1.49 0.59 2gbwA1 ILE 146 HG13 -0.52 0.00 -0.30 -0.04 1.21 0.35 2gbwA1 ILE 146 HG23 -0.11 0.02 -0.32 -0.04 0.93 0.48 2gbwA1 ILE 146 HD13 -0.77 0.01 -0.39 -0.04 0.88 -0.31 2gbwA1 PHE 147 H 0.28 0.74 0.36 -0.55 8.34 9.17 2gbwA1 PHE 147 HA 0.15 0.19 1.03 -0.75 4.62 5.24 2gbwA1 PHE 147 HB2 0.07 -0.05 -0.04 -0.04 3.15 3.09 2gbwA1 PHE 147 HB3 0.45 0.03 -0.10 -0.04 3.06 3.39 2gbwA1 PHE 147 HD2 0.17 0.03 -0.48 -0.04 7.28 6.96 2gbwA1 PHE 147 HE2 0.29 0.03 -0.22 -0.04 7.38 7.44 2gbwA1 PHE 147 HZ 0.34 -0.01 -0.17 -0.04 7.32 7.44 2gbwA1 GLY 148 H 0.29 0.64 0.33 -0.55 8.43 9.14 2gbwA1 GLY 148 HA2 0.27 0.40 1.00 -0.51 4.01 5.17 2gbwA1 GLY 148 HA3 0.05 -0.01 0.27 -0.51 4.01 3.81 2gbwA1 CYS 149 H -0.25 0.55 0.20 -0.55 8.50 8.46 2gbwA1 CYS 149 HA -0.53 0.23 0.67 -0.75 4.58 4.19 2gbwA1 CYS 149 HB2 -2.34 -0.03 -0.31 -0.04 2.97 0.25 2gbwA1 CYS 149 HB3 -1.48 -0.05 -0.10 -0.04 2.97 1.30 2gbwA1 HIS 150 H -0.29 0.29 0.02 -0.55 8.41 7.88 2gbwA1 HIS 150 HA -0.09 0.10 0.69 -0.75 4.63 4.57 2gbwA1 HIS 150 HB2 -0.07 0.16 0.10 -0.04 3.26 3.41 2gbwA1 HIS 150 HB3 -0.05 -0.02 0.16 -0.04 3.20 3.25 2gbwA1 HIS 150 HD2 -0.03 0.13 0.04 -0.04 6.97 7.06 2gbwA1 HIS 150 HE1 -0.03 -0.02 -0.13 -0.04 7.75 7.52 2gbwA1 ASP 151 H -0.20 0.10 -0.22 -0.55 8.40 7.53 2gbwA1 ASP 151 HA 0.01 0.20 0.51 -0.75 4.63 4.60 2gbwA1 ASP 151 HB2 0.04 0.26 0.25 -0.04 2.71 3.22 2gbwA1 ASP 151 HB3 0.00 0.00 0.22 -0.04 2.70 2.89 2gbwA1 PRO 152 HA -0.02 0.08 0.42 -0.51 4.44 4.41 2gbwA1 PRO 152 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.17 2gbwA1 PRO 152 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2gbwA1 PRO 152 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 2gbwA1 PRO 152 HG3 0.01 0.07 0.12 -0.04 2.03 2.18 2gbwA1 PRO 152 HD2 0.02 0.03 0.27 -0.04 3.68 3.95 2gbwA1 PRO 152 HD3 0.01 0.45 0.42 -0.04 3.65 4.48 2gbwA1 GLU 153 H 0.04 0.06 -0.34 -0.55 8.60 7.81 2gbwA1 GLU 153 HA 0.00 0.21 0.79 -0.75 4.29 4.53 2gbwA1 GLU 153 HB2 0.15 -0.01 0.04 -0.04 2.09 2.22 2gbwA1 GLU 153 HB3 0.10 -0.07 0.11 -0.04 1.99 2.09 2gbwA1 GLU 153 HG2 0.05 0.00 -0.02 -0.04 2.34 2.33 2gbwA1 GLU 153 HG3 0.07 -0.04 0.02 -0.04 2.34 2.35 2gbwA1 ALA 154 H -0.11 0.36 -0.28 -0.55 8.40 7.82 2gbwA1 ALA 154 HA -1.34 -0.02 0.37 -0.75 4.34 2.60 2gbwA1 ALA 154 HB3 -0.36 0.03 0.06 -0.04 1.41 1.10 2gbwA1 PRO 155 HA -0.13 0.05 0.54 -0.51 4.44 4.39 2gbwA1 PRO 155 HB2 -0.15 -0.07 0.03 -0.04 2.28 2.05 2gbwA1 PRO 155 HB3 -0.22 0.02 0.10 -0.04 2.02 1.88 2gbwA1 PRO 155 HG2 -0.47 0.04 -0.08 -0.04 2.03 1.48 2gbwA1 PRO 155 HG3 -0.70 0.04 -0.01 -0.04 2.03 1.31 2gbwA1 PRO 155 HD2 -2.21 0.11 0.19 -0.04 3.68 1.73 2gbwA1 PRO 155 HD3 -1.42 0.12 0.17 -0.04 3.65 2.48 2gbwA1 SER 156 H -0.04 0.06 0.12 -0.55 8.46 8.05 2gbwA1 SER 156 HA 0.02 0.16 0.38 -0.75 4.49 4.30 2gbwA1 SER 156 HB2 -0.11 -0.03 0.12 -0.04 3.95 3.88 2gbwA1 SER 156 HB3 -0.03 0.13 0.13 -0.04 3.93 4.12 2gbwA1 LEU 157 H -0.66 0.18 0.10 -0.55 8.37 7.45 2gbwA1 LEU 157 HA -1.30 0.16 0.37 -0.75 4.35 2.82 2gbwA1 LEU 157 HB2 -1.90 0.09 -0.02 -0.04 1.64 -0.23 2gbwA1 LEU 157 HB3 -0.68 -0.03 0.01 -0.04 1.64 0.90 2gbwA1 LEU 157 HG -0.56 -0.03 -0.35 -0.04 1.64 0.66 2gbwA1 LEU 157 HD13 -1.20 0.00 -0.10 -0.04 0.93 -0.41 2gbwA1 LEU 157 HD23 -0.18 0.04 -0.42 -0.04 0.89 0.29 2gbwA1 GLU 158 H -0.26 0.09 -0.16 -0.55 8.60 7.73 2gbwA1 GLU 158 HA -0.30 0.10 0.42 -0.75 4.29 3.75 2gbwA1 GLU 158 HB2 -0.08 -0.03 0.04 -0.04 2.09 1.98 2gbwA1 GLU 158 HB3 -0.06 0.06 -0.06 -0.04 1.99 1.89 2gbwA1 GLU 158 HG2 -0.05 -0.00 -0.01 -0.04 2.34 2.24 2gbwA1 GLU 158 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2gbwA1 ASP 159 H -0.10 0.08 -0.32 -0.55 8.40 7.50 2gbwA1 ASP 159 HA -0.01 0.06 0.49 -0.75 4.63 4.41 2gbwA1 ASP 159 HB2 -0.05 0.06 0.03 -0.04 2.71 2.71 2gbwA1 ASP 159 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 2gbwA1 TYR 160 H -0.04 0.35 -0.37 -0.55 8.29 7.68 2gbwA1 TYR 160 HA -0.33 0.05 0.37 -0.75 4.56 3.89 2gbwA1 TYR 160 HB2 -0.00 0.07 -0.02 -0.04 3.06 3.07 2gbwA1 TYR 160 HB3 -0.20 0.02 0.11 -0.04 2.98 2.87 2gbwA1 TYR 160 HD2 0.06 -0.01 -0.06 -0.04 7.15 7.09 2gbwA1 TYR 160 HE2 0.48 0.09 0.02 -0.04 6.85 7.40 2gbwA1 LEU 161 H -0.12 0.55 -0.08 -0.55 8.37 8.17 2gbwA1 LEU 161 HA -0.19 0.04 0.49 -0.75 4.35 3.93 2gbwA1 LEU 161 HB2 -0.34 0.07 0.09 -0.04 1.64 1.42 2gbwA1 LEU 161 HB3 -0.24 -0.11 -0.07 -0.04 1.64 1.18 2gbwA1 LEU 161 HG -0.34 0.10 -0.03 -0.04 1.64 1.33 2gbwA1 LEU 161 HD13 -0.52 -0.03 -0.14 -0.04 0.93 0.20 2gbwA1 LEU 161 HD23 -0.24 0.00 -0.10 -0.04 0.89 0.50 2gbwA1 GLY 162 H -0.06 0.57 -0.22 -0.55 8.43 8.17 2gbwA1 GLY 162 HA2 -0.01 0.07 0.32 -0.51 4.01 3.88 2gbwA1 GLY 162 HA3 0.02 0.04 0.31 -0.51 4.01 3.87 2gbwA1 GLU 163 H -0.02 0.16 0.23 -0.55 8.60 8.42 2gbwA1 GLU 163 HA 0.02 0.09 0.26 -0.75 4.29 3.91 2gbwA1 GLU 163 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 2gbwA1 GLU 163 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 2gbwA1 GLU 163 HG2 -0.05 -0.06 0.17 -0.04 2.34 2.37 2gbwA1 GLU 163 HG3 0.13 0.09 -0.16 -0.04 2.34 2.35 2gbwA1 PHE 164 H 0.21 0.40 -0.27 -0.55 8.34 8.12 2gbwA1 PHE 164 HA 0.27 0.06 0.44 -0.75 4.62 4.64 2gbwA1 PHE 164 HB2 0.14 -0.02 0.08 -0.04 3.15 3.31 2gbwA1 PHE 164 HB3 -0.09 0.08 -0.03 -0.04 3.06 2.98 2gbwA1 PHE 164 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 2gbwA1 PHE 164 HE2 0.01 0.02 -0.19 -0.04 7.38 7.18 2gbwA1 PHE 164 HZ -0.09 0.05 -0.21 -0.04 7.32 7.03 2gbwA1 ARG 165 H -0.01 0.63 -0.49 -0.55 8.46 8.03 2gbwA1 ARG 165 HA -0.20 -0.03 0.30 -0.75 4.34 3.66 2gbwA1 ARG 165 HB2 -0.04 0.14 -0.01 -0.04 1.90 1.95 2gbwA1 ARG 165 HB3 0.03 -0.04 -0.05 -0.04 1.80 1.69 2gbwA1 ARG 165 HG2 -0.57 -0.06 -0.07 -0.04 1.67 0.93 2gbwA1 ARG 165 HG3 -0.22 0.01 -0.13 -0.04 1.67 1.28 2gbwA1 ARG 165 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 2gbwA1 ARG 165 HD3 -0.48 -0.09 0.02 -0.04 3.22 2.62 2gbwA1 TYR 166 H -0.01 0.37 -0.32 -0.55 8.29 7.78 2gbwA1 TYR 166 HA -0.20 0.04 0.38 -0.75 4.56 4.03 2gbwA1 TYR 166 HB2 -0.22 -0.02 0.12 -0.04 3.06 2.90 2gbwA1 TYR 166 HB3 -0.55 0.09 0.10 -0.04 2.98 2.58 2gbwA1 TYR 166 HD2 -0.76 -0.03 -0.16 -0.04 7.15 6.17 2gbwA1 TYR 166 HE2 -0.05 -0.01 -0.06 -0.04 6.85 6.69 2gbwA1 TYR 167 H -0.24 0.24 -0.31 -0.55 8.29 7.43 2gbwA1 TYR 167 HA -0.23 0.10 0.49 -0.75 4.56 4.16 2gbwA1 TYR 167 HB2 -0.95 0.12 0.07 -0.04 3.06 2.27 2gbwA1 TYR 167 HB3 -0.73 -0.02 -0.10 -0.04 2.98 2.08 2gbwA1 TYR 167 HD2 -0.19 -0.02 -0.04 -0.04 7.15 6.86 2gbwA1 TYR 167 HE2 -0.46 0.01 -0.12 -0.04 6.85 6.24 2gbwA1 LEU 168 H -0.53 0.51 -0.01 -0.55 8.37 7.79 2gbwA1 LEU 168 HA -0.60 0.03 0.30 -0.75 4.35 3.33 2gbwA1 LEU 168 HB2 -0.37 0.03 0.00 -0.04 1.64 1.26 2gbwA1 LEU 168 HB3 -0.92 -0.04 -0.07 -0.04 1.64 0.56 2gbwA1 LEU 168 HG -0.99 0.11 -0.10 -0.04 1.64 0.63 2gbwA1 LEU 168 HD13 -0.47 -0.01 -0.16 -0.04 0.93 0.26 2gbwA1 LEU 168 HD23 -1.06 -0.00 -0.12 -0.04 0.89 -0.33 2gbwA1 ASP 169 H -0.24 0.74 -0.29 -0.55 8.40 8.06 2gbwA1 ASP 169 HA -0.07 -0.07 0.31 -0.75 4.63 4.05 2gbwA1 ASP 169 HB2 -0.36 0.18 0.03 -0.04 2.71 2.52 2gbwA1 ASP 169 HB3 -0.23 -0.04 -0.02 -0.04 2.70 2.37 2gbwA1 THR 170 H -0.41 0.46 -0.43 -0.55 8.28 7.36 2gbwA1 THR 170 HA -0.66 0.02 0.38 -0.75 4.39 3.37 2gbwA1 THR 170 HB -0.01 0.07 0.01 -0.04 4.32 4.35 2gbwA1 THR 170 HG23 0.11 -0.04 -0.10 -0.04 1.22 1.15 2gbwA1 ILE 171 H -0.24 0.31 -0.28 -0.55 8.25 7.49 2gbwA1 ILE 171 HA 0.12 0.17 0.85 -0.75 4.18 4.56 2gbwA1 ILE 171 HB -0.24 -0.03 -0.10 -0.04 1.89 1.48 2gbwA1 ILE 171 HG12 -0.74 0.06 -0.03 -0.04 1.49 0.74 2gbwA1 ILE 171 HG13 -0.50 0.03 -0.05 -0.04 1.21 0.64 2gbwA1 ILE 171 HG23 -1.15 0.01 -0.19 -0.04 0.93 -0.45 2gbwA1 ILE 171 HD13 -1.15 -0.01 -0.14 -0.04 0.88 -0.45 2gbwA1 TRP 172 H 0.02 0.79 0.16 -0.55 7.97 8.39 2gbwA1 TRP 172 HA 0.03 0.05 0.64 -0.75 4.62 4.59 2gbwA1 TRP 172 HB2 -0.02 0.05 -0.07 -0.04 3.23 3.14 2gbwA1 TRP 172 HB3 0.06 0.02 0.11 -0.04 3.23 3.38 2gbwA1 TRP 172 HD1 -0.17 -0.03 -0.41 -0.04 7.22 6.56 2gbwA1 TRP 172 HE1 -0.63 -0.01 -0.17 -0.04 10.20 9.35 2gbwA1 TRP 172 HE3 0.20 -0.03 -0.15 -0.04 7.59 7.57 2gbwA1 TRP 172 HZ2 -0.64 -0.00 -0.15 -0.04 7.44 6.61 2gbwA1 TRP 172 HZ3 0.22 -0.02 -0.11 -0.04 7.13 7.18 2gbwA1 TRP 172 HH2 -0.11 -0.01 -0.13 -0.04 7.19 6.90 2gbwA1 GLU 173 H 0.09 0.26 -0.26 -0.55 8.60 8.14 2gbwA1 GLU 173 HA 0.12 0.13 0.52 -0.75 4.29 4.31 2gbwA1 GLU 173 HB2 0.11 -0.08 0.02 -0.04 2.09 2.09 2gbwA1 GLU 173 HB3 0.17 0.24 0.15 -0.04 1.99 2.51 2gbwA1 GLU 173 HG2 0.27 -0.00 -0.07 -0.04 2.34 2.49 2gbwA1 GLU 173 HG3 0.19 0.06 -0.33 -0.04 2.34 2.21 2gbwA1 GLY 174 H 0.09 0.50 -0.02 -0.55 8.43 8.46 2gbwA1 GLY 174 HA2 0.08 0.30 0.39 -0.51 4.01 4.28 2gbwA1 GLY 174 HA3 0.19 -0.04 0.33 -0.51 4.01 3.98 2gbwA1 ALA 175 H 0.08 0.12 0.20 -0.55 8.40 8.25 2gbwA1 ALA 175 HA -0.05 0.12 0.41 -0.75 4.34 4.07 2gbwA1 ALA 175 HB3 -0.06 0.02 0.18 -0.04 1.41 1.52 2gbwA1 GLY 176 H 0.10 0.45 -0.50 -0.55 8.43 7.94 2gbwA1 GLY 176 HA2 0.05 0.02 0.18 -0.51 4.01 3.75 2gbwA1 GLY 176 HA3 0.03 0.18 0.84 -0.51 4.01 4.56 2gbwA1 GLY 177 H 0.13 0.00 -0.03 -0.55 8.43 7.99 2gbwA1 GLY 177 HA2 0.06 0.19 0.70 -0.51 4.01 4.45 2gbwA1 GLY 177 HA3 0.11 -0.09 0.26 -0.51 4.01 3.78 2gbwA1 GLY 178 H 0.15 0.17 -0.11 -0.55 8.43 8.09 2gbwA1 GLY 178 HA2 0.17 0.07 -0.10 -0.51 4.01 3.64 2gbwA1 GLY 178 HA3 0.09 0.22 0.30 -0.51 4.01 4.11 2gbwA1 MET 179 H 0.00 0.29 0.29 -0.55 8.47 8.50 2gbwA1 MET 179 HA -0.11 0.11 1.08 -0.75 4.52 4.84 2gbwA1 MET 179 HB2 -0.07 -0.05 -0.11 -0.04 2.15 1.89 2gbwA1 MET 179 HB3 -0.12 0.00 -0.09 -0.04 2.03 1.78 2gbwA1 MET 179 HG2 0.09 0.00 -0.40 -0.04 2.63 2.28 2gbwA1 MET 179 HG3 0.20 0.22 -0.39 -0.04 2.56 2.55 2gbwA1 MET 179 HE3 -0.01 -0.02 -0.33 -0.04 2.10 1.71 2gbwA1 GLU 180 H -0.36 0.63 0.34 -0.55 8.60 8.65 2gbwA1 GLU 180 HA -1.82 0.07 0.68 -0.75 4.29 2.48 2gbwA1 GLU 180 HB2 -0.68 -0.06 0.09 -0.04 2.09 1.40 2gbwA1 GLU 180 HB3 -0.46 0.07 -0.15 -0.04 1.99 1.41 2gbwA1 GLU 180 HG2 -0.29 0.04 -0.17 -0.04 2.34 1.88 2gbwA1 GLU 180 HG3 -0.35 -0.00 -0.32 -0.04 2.34 1.63 2gbwA1 LEU 181 H -1.02 0.03 0.10 -0.55 8.37 6.94 2gbwA1 LEU 181 HA -0.44 0.38 1.03 -0.75 4.35 4.56 2gbwA1 LEU 181 HB2 -0.54 -0.11 -0.03 -0.04 1.64 0.92 2gbwA1 LEU 181 HB3 -0.53 0.08 -0.12 -0.04 1.64 1.04 2gbwA1 LEU 181 HG -0.85 -0.09 -0.19 -0.04 1.64 0.47 2gbwA1 LEU 181 HD13 -0.85 -0.01 -0.21 -0.04 0.93 -0.18 2gbwA1 LEU 181 HD23 -1.05 0.03 -0.24 -0.04 0.89 -0.42 2gbwA1 LEU 182 H -0.15 0.74 0.31 -0.55 8.37 8.72 2gbwA1 LEU 182 HA -0.10 0.15 0.88 -0.75 4.35 4.52 2gbwA1 LEU 182 HB2 -0.07 -0.08 0.14 -0.04 1.64 1.58 2gbwA1 LEU 182 HB3 -0.08 0.10 0.03 -0.04 1.64 1.65 2gbwA1 LEU 182 HG -0.18 0.01 -0.22 -0.04 1.64 1.21 2gbwA1 LEU 182 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 2gbwA1 LEU 182 HD23 -0.15 0.04 -0.18 -0.04 0.89 0.56 2gbwA1 GLY 183 H -0.00 0.16 0.04 -0.55 8.43 8.09 2gbwA1 GLY 183 HA2 0.04 0.25 0.53 -0.51 4.01 4.32 2gbwA1 GLY 183 HA3 0.10 0.00 0.31 -0.51 4.01 3.92 2gbwA1 PRO 184 HA -0.05 0.07 0.38 -0.51 4.44 4.34 2gbwA1 PRO 184 HB2 -0.16 0.16 0.02 -0.04 2.28 2.25 2gbwA1 PRO 184 HB3 -0.09 -0.00 0.12 -0.04 2.02 2.00 2gbwA1 PRO 184 HG2 -0.10 0.03 0.00 -0.04 2.03 1.92 2gbwA1 PRO 184 HG3 -0.08 -0.00 0.08 -0.04 2.03 1.99 2gbwA1 PRO 184 HD2 -0.07 0.07 0.20 -0.04 3.68 3.85 2gbwA1 PRO 184 HD3 -0.06 0.07 0.28 -0.04 3.65 3.91 2gbwA1 PRO 185 HA -0.48 0.30 0.62 -0.51 4.44 4.37 2gbwA1 PRO 185 HB2 -0.70 0.11 -0.02 -0.04 2.28 1.63 2gbwA1 PRO 185 HB3 -1.58 -0.03 -0.04 -0.04 2.02 0.34 2gbwA1 PRO 185 HG2 -0.85 0.02 0.05 -0.04 2.03 1.21 2gbwA1 PRO 185 HG3 -0.49 0.07 0.07 -0.04 2.03 1.64 2gbwA1 PRO 185 HD2 -0.28 0.08 0.21 -0.04 3.68 3.65 2gbwA1 PRO 185 HD3 -0.12 0.09 0.21 -0.04 3.65 3.79 2gbwA1 MET 186 H -0.21 0.40 0.37 -0.55 8.47 8.49 2gbwA1 MET 186 HA -0.18 0.09 0.85 -0.75 4.52 4.53 2gbwA1 MET 186 HB2 -0.07 0.01 0.22 -0.04 2.15 2.27 2gbwA1 MET 186 HB3 -0.05 -0.02 0.05 -0.04 2.03 1.96 2gbwA1 MET 186 HG2 -0.06 0.00 0.13 -0.04 2.63 2.66 2gbwA1 MET 186 HG3 -0.09 0.11 0.12 -0.04 2.56 2.66 2gbwA1 MET 186 HE3 -0.00 0.04 0.04 -0.04 2.10 2.13 2gbwA1 LYS 187 H -0.14 0.23 0.18 -0.55 8.42 8.12 2gbwA1 LYS 187 HA -0.10 0.44 1.01 -0.75 4.32 4.93 2gbwA1 LYS 187 HB2 -0.20 -0.05 0.11 -0.04 1.87 1.68 2gbwA1 LYS 187 HB3 -0.10 -0.00 -0.01 -0.04 1.79 1.64 2gbwA1 LYS 187 HG2 -1.83 0.04 -0.08 -0.04 1.46 -0.46 2gbwA1 LYS 187 HG3 -0.78 0.05 -0.43 -0.04 1.46 0.26 2gbwA1 LYS 187 HD2 -0.36 -0.04 -0.02 -0.04 1.69 1.23 2gbwA1 LYS 187 HD3 -0.38 -0.01 -0.05 -0.04 1.68 1.20 2gbwA1 LYS 187 HE2 -2.49 0.01 -0.02 -0.04 2.99 0.46 2gbwA1 LYS 187 HE3 -0.76 0.03 0.00 -0.04 2.99 2.22 2gbwA1 SER 188 H 0.14 0.53 0.30 -0.55 8.46 8.89 2gbwA1 SER 188 HA 0.06 0.12 0.65 -0.75 4.49 4.56 2gbwA1 SER 188 HB2 0.07 0.04 0.15 -0.04 3.95 4.17 2gbwA1 SER 188 HB3 0.05 0.00 -0.11 -0.04 3.93 3.84 2gbwA1 LEU 189 H 0.08 0.15 0.20 -0.55 8.37 8.25 2gbwA1 LEU 189 HA 0.13 0.33 1.14 -0.75 4.35 5.19 2gbwA1 LEU 189 HB2 0.07 -0.05 0.12 -0.04 1.64 1.73 2gbwA1 LEU 189 HB3 0.08 0.04 0.04 -0.04 1.64 1.76 2gbwA1 LEU 189 HG 0.08 -0.05 0.01 -0.04 1.64 1.64 2gbwA1 LEU 189 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.93 2gbwA1 LEU 189 HD23 0.10 0.02 -0.08 -0.04 0.89 0.88 2gbwA1 LEU 190 H 0.13 0.68 0.31 -0.55 8.37 8.94 2gbwA1 LEU 190 HA 0.09 0.14 0.85 -0.75 4.35 4.67 2gbwA1 LEU 190 HB2 0.15 0.04 -0.21 -0.04 1.64 1.58 2gbwA1 LEU 190 HB3 0.14 -0.01 -0.00 -0.04 1.64 1.72 2gbwA1 LEU 190 HG 0.07 -0.03 -0.31 -0.04 1.64 1.33 2gbwA1 LEU 190 HD13 0.08 0.00 0.02 -0.04 0.93 0.99 2gbwA1 LEU 190 HD23 0.11 0.00 -0.13 -0.04 0.89 0.83 2gbwA1 GLN 191 H 0.09 0.14 0.07 -0.55 8.47 8.22 2gbwA1 GLN 191 HA 0.18 0.22 0.63 -0.75 4.36 4.64 2gbwA1 GLN 191 HB2 0.05 -0.08 0.24 -0.04 2.15 2.32 2gbwA1 GLN 191 HB3 0.22 0.09 0.18 -0.04 2.02 2.47 2gbwA1 GLN 191 HG2 0.09 0.06 -0.03 -0.04 2.40 2.48 2gbwA1 GLN 191 HG3 0.05 -0.06 -0.00 -0.04 2.39 2.34 2gbwA1 GLN 191 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.90 2gbwA1 GLN 191 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66 2gbwA1 CYS 192 H 0.12 0.46 0.02 -0.55 8.50 8.55 2gbwA1 CYS 192 HA 0.07 0.10 0.59 -0.75 4.58 4.58 2gbwA1 CYS 192 HB2 -0.10 0.11 -0.12 -0.04 2.97 2.82 2gbwA1 CYS 192 HB3 0.02 -0.13 -0.63 -0.04 2.97 2.19 2gbwA1 ASN 193 H -0.12 0.13 0.13 -0.55 8.53 8.12 2gbwA1 ASN 193 HA 0.06 0.21 0.59 -0.75 4.76 4.87 2gbwA1 ASN 193 HB2 -0.03 0.39 0.32 -0.04 2.88 3.51 2gbwA1 ASN 193 HB3 -0.48 -0.17 0.15 -0.04 2.79 2.25 2gbwA1 ASN 193 HD21 0.25 -0.08 0.06 -0.04 7.03 7.22 2gbwA1 ASN 193 HD22 0.13 0.56 0.19 -0.04 7.74 8.58 2gbwA1 TRP 194 H 0.36 0.24 0.06 -0.55 7.97 8.08 2gbwA1 TRP 194 HA -0.03 0.08 0.20 -0.75 4.62 4.10 2gbwA1 TRP 194 HB2 0.21 0.09 0.03 -0.04 3.23 3.51 2gbwA1 TRP 194 HB3 0.14 0.06 0.02 -0.04 3.23 3.40 2gbwA1 TRP 194 HD1 0.29 0.05 0.05 -0.04 7.22 7.58 2gbwA1 TRP 194 HE1 0.47 0.01 -0.03 -0.04 10.20 10.61 2gbwA1 TRP 194 HE3 0.24 -0.02 -0.27 -0.04 7.59 7.50 2gbwA1 TRP 194 HZ2 0.38 -0.00 -0.05 -0.04 7.44 7.73 2gbwA1 TRP 194 HZ3 0.16 0.28 -0.16 -0.04 7.13 7.36 2gbwA1 TRP 194 HH2 -0.07 0.01 -0.05 -0.04 7.19 7.04 2gbwA1 LYS 195 H -0.79 0.09 -0.42 -0.55 8.42 6.75 2gbwA1 LYS 195 HA -0.62 0.11 0.44 -0.75 4.32 3.50 2gbwA1 LYS 195 HB2 -0.29 0.04 -0.06 -0.04 1.87 1.52 2gbwA1 LYS 195 HB3 -0.19 -0.01 -0.03 -0.04 1.79 1.52 2gbwA1 LYS 195 HG2 -1.71 0.04 -0.08 -0.04 1.46 -0.33 2gbwA1 LYS 195 HG3 -2.23 -0.04 -0.06 -0.04 1.46 -0.91 2gbwA1 LYS 195 HD2 -0.27 -0.02 -0.08 -0.04 1.69 1.28 2gbwA1 LYS 195 HD3 -0.27 0.01 -0.06 -0.04 1.68 1.32 2gbwA1 LYS 195 HE2 -0.01 -0.04 -0.16 -0.04 2.99 2.73 2gbwA1 LYS 195 HE3 -0.40 -0.04 -0.06 -0.04 2.99 2.45 2gbwA1 VAL 196 H -0.50 0.46 -0.32 -0.55 8.24 7.32 2gbwA1 VAL 196 HA -0.32 0.04 0.22 -0.75 4.13 3.32 2gbwA1 VAL 196 HB -0.34 0.04 0.04 -0.04 2.12 1.81 2gbwA1 VAL 196 HG13 -0.19 0.00 -0.04 -0.04 0.97 0.70 2gbwA1 VAL 196 HG23 -1.09 0.05 0.02 -0.04 0.95 -0.11 2gbwA1 PRO 197 HA -0.35 0.03 0.52 -0.51 4.44 4.13 2gbwA1 PRO 197 HB2 -3.05 0.09 -0.16 -0.04 2.28 -0.88 2gbwA1 PRO 197 HB3 -1.43 0.01 -0.05 -0.04 2.02 0.51 2gbwA1 PRO 197 HG2 -0.73 0.08 -0.09 -0.04 2.03 1.25 2gbwA1 PRO 197 HG3 -0.48 -0.01 -0.10 -0.04 2.03 1.40 2gbwA1 PRO 197 HD2 -0.41 0.17 -0.22 -0.04 3.68 3.17 2gbwA1 PRO 197 HD3 -0.34 0.10 0.00 -0.04 3.65 3.36 2gbwA1 ALA 198 H -0.54 0.40 -0.34 -0.55 8.40 7.38 2gbwA1 ALA 198 HA 0.04 0.03 0.30 -0.75 4.34 3.95 2gbwA1 ALA 198 HB3 -0.04 0.04 0.06 -0.04 1.41 1.42 2gbwA1 GLU 199 H -0.45 0.68 -0.20 -0.55 8.60 8.08 2gbwA1 GLU 199 HA -0.69 0.03 0.39 -0.75 4.29 3.27 2gbwA1 GLU 199 HB2 -0.76 -0.10 0.01 -0.04 2.09 1.19 2gbwA1 GLU 199 HB3 -0.51 0.07 0.06 -0.04 1.99 1.57 2gbwA1 GLU 199 HG2 -0.20 0.23 0.12 -0.04 2.34 2.46 2gbwA1 GLU 199 HG3 -0.22 -0.07 -0.28 -0.04 2.34 1.73 2gbwA1 ASN 200 H -0.23 0.52 -0.23 -0.55 8.53 8.04 2gbwA1 ASN 200 HA -0.13 -0.06 0.40 -0.75 4.76 4.22 2gbwA1 ASN 200 HB2 -0.17 0.08 0.07 -0.04 2.88 2.83 2gbwA1 ASN 200 HB3 -0.05 0.07 0.12 -0.04 2.79 2.89 2gbwA1 ASN 200 HD21 -0.16 -0.04 -0.15 -0.04 7.03 6.64 2gbwA1 ASN 200 HD22 -0.31 0.06 -0.22 -0.04 7.74 7.22 2gbwA1 PHE 201 H 0.24 0.63 -0.19 -0.55 8.34 8.47 2gbwA1 PHE 201 HA 0.13 0.02 0.43 -0.75 4.62 4.44 2gbwA1 PHE 201 HB2 0.22 0.15 0.00 -0.04 3.15 3.48 2gbwA1 PHE 201 HB3 0.14 0.06 -0.12 -0.04 3.06 3.10 2gbwA1 PHE 201 HD2 0.13 0.11 -0.09 -0.04 7.28 7.38 2gbwA1 PHE 201 HE2 0.17 -0.04 -0.14 -0.04 7.38 7.33 2gbwA1 PHE 201 HZ 0.42 -0.00 -0.12 -0.04 7.32 7.58 2gbwA1 ILE 202 H -0.03 0.39 -0.34 -0.55 8.25 7.72 2gbwA1 ILE 202 HA 0.10 -0.02 0.18 -0.75 4.18 3.69 2gbwA1 ILE 202 HB -0.11 0.21 0.07 -0.04 1.89 2.02 2gbwA1 ILE 202 HG12 0.08 -0.11 -0.05 -0.04 1.49 1.37 2gbwA1 ILE 202 HG13 0.10 -0.05 0.19 -0.04 1.21 1.41 2gbwA1 ILE 202 HG23 -0.27 0.00 -0.26 -0.04 0.93 0.36 2gbwA1 ILE 202 HD13 0.21 0.02 0.03 -0.04 0.88 1.10 2gbwA1 GLY 203 H -0.04 0.27 -0.36 -0.55 8.43 7.76 2gbwA1 GLY 203 HA2 0.13 0.15 0.79 -0.51 4.01 4.57 2gbwA1 GLY 203 HA3 0.16 -0.16 0.12 -0.51 4.01 3.62 2gbwA1 ASP 204 H 0.11 0.52 0.05 -0.55 8.40 8.54 2gbwA1 ASP 204 HA 0.33 0.07 0.60 -0.75 4.63 4.87 2gbwA1 ASP 204 HB2 0.15 0.07 0.14 -0.04 2.71 3.02 2gbwA1 ASP 204 HB3 0.09 0.15 0.31 -0.04 2.70 3.21 2gbwA1 GLY 205 H 0.20 0.59 0.06 -0.55 8.43 8.73 2gbwA1 GLY 205 HA2 0.27 0.06 0.58 -0.51 4.01 4.41 2gbwA1 GLY 205 HA3 0.22 0.23 0.26 -0.51 4.01 4.22 2gbwA1 TYR 206 H 0.22 0.15 -0.10 -0.55 8.29 8.01 2gbwA1 TYR 206 HA -0.12 0.09 0.27 -0.75 4.56 4.04 2gbwA1 TYR 206 HB2 -0.08 -0.02 0.08 -0.04 3.06 3.00 2gbwA1 TYR 206 HB3 0.01 0.00 0.03 -0.04 2.98 2.98 2gbwA1 TYR 206 HD2 -0.13 0.00 -0.01 -0.04 7.15 6.97 2gbwA1 TYR 206 HE2 -0.13 0.03 -0.04 -0.04 6.85 6.68 2gbwA1 HIS 207 H 0.35 0.20 -0.29 -0.55 8.41 8.13 2gbwA1 HIS 207 HA -0.08 0.09 0.35 -0.75 4.63 4.24 2gbwA1 HIS 207 HB2 -0.00 -0.02 0.09 -0.04 3.26 3.28 2gbwA1 HIS 207 HB3 0.03 0.01 0.06 -0.04 3.20 3.25 2gbwA1 HIS 207 HD2 -0.10 -0.05 -0.12 -0.04 6.97 6.65 2gbwA1 HIS 207 HE1 0.05 0.06 -0.06 -0.04 7.75 7.76 2gbwA1 VAL 208 H -0.05 0.39 -0.52 -0.55 8.24 7.50 2gbwA1 VAL 208 HA -0.26 0.01 0.18 -0.75 4.13 3.30 2gbwA1 VAL 208 HB 0.07 0.12 0.09 -0.04 2.12 2.36 2gbwA1 VAL 208 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.83 2gbwA1 VAL 208 HG23 -0.03 0.02 0.02 -0.04 0.95 0.91 2gbwA1 GLY 209 H 0.05 0.27 -0.12 -0.55 8.43 8.08 2gbwA1 GLY 209 HA2 0.06 0.04 0.16 -0.51 4.01 3.77 2gbwA1 GLY 209 HA3 0.10 0.27 0.27 -0.51 4.01 4.13 2gbwA1 TRP 210 H 0.13 0.20 -0.50 -0.55 7.97 7.26 2gbwA1 TRP 210 HA -0.06 0.13 0.81 -0.75 4.62 4.76 2gbwA1 TRP 210 HB2 -0.15 0.03 0.01 -0.04 3.23 3.08 2gbwA1 TRP 210 HB3 -0.14 -0.02 0.13 -0.04 3.23 3.16 2gbwA1 TRP 210 HD1 -0.08 -0.02 -0.12 -0.04 7.22 6.95 2gbwA1 TRP 210 HE1 -0.05 -0.01 -0.04 -0.04 10.20 10.05 2gbwA1 TRP 210 HE3 -0.05 0.03 -0.05 -0.04 7.59 7.48 2gbwA1 TRP 210 HZ2 -0.03 -0.02 -0.00 -0.04 7.44 7.35 2gbwA1 TRP 210 HZ3 -0.02 0.07 0.02 -0.04 7.13 7.16 2gbwA1 TRP 210 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.13 2gbwA1 THR 211 H 0.06 0.65 0.19 -0.55 8.28 8.62 2gbwA1 THR 211 HA -0.13 0.06 0.38 -0.75 4.39 3.94 2gbwA1 THR 211 HB -0.22 0.10 0.08 -0.04 4.32 4.25 2gbwA1 THR 211 HG23 -0.37 0.00 -0.20 -0.04 1.22 0.61 2gbwA1 HIS 212 H -0.15 0.51 -0.07 -0.55 8.41 8.16 2gbwA1 HIS 212 HA -0.05 0.17 0.76 -0.75 4.63 4.76 2gbwA1 HIS 212 HB2 -0.04 0.16 0.08 -0.04 3.26 3.42 2gbwA1 HIS 212 HB3 -0.03 -0.10 0.16 -0.04 3.20 3.19 2gbwA1 HIS 212 HD2 -0.23 -0.04 -0.05 -0.04 6.97 6.61 2gbwA1 HIS 212 HE1 0.07 0.13 -0.17 -0.04 7.75 7.73 2gbwA1 ALA 213 H -0.11 0.32 -0.61 -0.55 8.40 7.45 2gbwA1 ALA 213 HA -0.01 0.00 0.34 -0.75 4.34 3.91 2gbwA1 ALA 213 HB3 -0.16 0.09 0.09 -0.04 1.41 1.39 2gbwA1 ALA 214 H -0.07 0.18 -0.24 -0.55 8.40 7.73 2gbwA1 ALA 214 HA -0.04 0.07 0.38 -0.75 4.34 3.99 2gbwA1 ALA 214 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 2gbwA1 ALA 215 H 0.01 0.13 -0.05 -0.55 8.40 7.94 2gbwA1 ALA 215 HA 0.00 0.06 0.50 -0.75 4.34 4.15 2gbwA1 ALA 215 HB3 0.01 0.06 0.07 -0.04 1.41 1.50 2gbwA1 LEU 216 H 0.03 0.59 -0.24 -0.55 8.37 8.21 2gbwA1 LEU 216 HA 0.03 0.01 0.30 -0.75 4.35 3.93 2gbwA1 LEU 216 HB2 0.03 0.12 0.05 -0.04 1.64 1.81 2gbwA1 LEU 216 HB3 0.03 0.02 -0.09 -0.04 1.64 1.56 2gbwA1 LEU 216 HG 0.05 0.08 -0.30 -0.04 1.64 1.42 2gbwA1 LEU 216 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 2gbwA1 LEU 216 HD23 0.07 -0.03 -0.35 -0.04 0.89 0.54 2gbwA1 SER 217 H 0.00 0.60 -0.00 -0.55 8.46 8.52 2gbwA1 SER 217 HA 0.01 -0.01 0.41 -0.75 4.49 4.15 2gbwA1 SER 217 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 2gbwA1 SER 217 HB3 -0.01 0.13 0.18 -0.04 3.93 4.20 2gbwA1 GLN 218 H 0.00 0.44 -0.29 -0.55 8.47 8.07 2gbwA1 GLN 218 HA 0.01 0.01 0.49 -0.75 4.36 4.12 2gbwA1 GLN 218 HB2 0.00 -0.08 0.08 -0.04 2.15 2.11 2gbwA1 GLN 218 HB3 0.00 0.13 0.16 -0.04 2.02 2.26 2gbwA1 GLN 218 HG2 0.01 -0.00 -0.13 -0.04 2.40 2.23 2gbwA1 GLN 218 HG3 0.01 0.01 -0.19 -0.04 2.39 2.18 2gbwA1 GLN 218 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.87 2gbwA1 GLN 218 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.67 2gbwA1 ILE 219 H 0.02 0.34 -0.13 -0.55 8.25 7.93 2gbwA1 ILE 219 HA 0.03 -0.02 0.51 -0.75 4.18 3.95 2gbwA1 ILE 219 HB 0.03 -0.02 0.15 -0.04 1.89 2.01 2gbwA1 ILE 219 HG12 0.04 -0.06 0.00 -0.04 1.49 1.43 2gbwA1 ILE 219 HG13 0.02 0.11 0.05 -0.04 1.21 1.35 2gbwA1 ILE 219 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 2gbwA1 ILE 219 HD13 0.04 -0.05 -0.06 -0.04 0.88 0.76 2gbwA1 GLY 220 H 0.03 0.48 -0.04 -0.55 8.43 8.35 2gbwA1 GLY 220 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 2gbwA1 GLY 220 HA3 0.02 0.08 0.55 -0.51 4.01 4.16 2gbwA1 GLY 221 H 0.03 0.08 0.12 -0.55 8.43 8.11 2gbwA1 GLY 221 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 2gbwA1 GLY 221 HA3 0.03 0.13 0.33 -0.51 4.01 4.00 2gbwA1 GLU 222 H 0.03 0.17 0.15 -0.55 8.60 8.41 2gbwA1 GLU 222 HA 0.03 0.05 0.28 -0.75 4.29 3.89 2gbwA1 GLU 222 HB2 0.02 -0.08 0.22 -0.04 2.09 2.20 2gbwA1 GLU 222 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 2gbwA1 GLU 222 HG2 0.02 0.19 0.09 -0.04 2.34 2.60 2gbwA1 GLU 222 HG3 0.02 -0.03 0.11 -0.04 2.34 2.40 2gbwA1 LEU 223 H 0.02 0.22 -0.06 -0.55 8.37 8.01 2gbwA1 LEU 223 HA 0.05 0.06 0.12 -0.75 4.35 3.82 2gbwA1 LEU 223 HB2 0.01 0.12 -0.06 -0.04 1.64 1.66 2gbwA1 LEU 223 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 2gbwA1 LEU 223 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 2gbwA1 LEU 223 HD13 -0.17 0.02 -0.09 -0.04 0.93 0.65 2gbwA1 LEU 223 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 2gbwA1 ALA 224 H 0.04 0.35 -0.61 -0.55 8.40 7.63 2gbwA1 ALA 224 HA 0.04 -0.02 0.21 -0.75 4.34 3.81 2gbwA1 ALA 224 HB3 0.03 0.05 -0.08 -0.04 1.41 1.37 2gbwA1 GLY 225 H 0.06 0.38 -0.26 -0.55 8.43 8.06 2gbwA1 GLY 225 HA2 0.06 0.05 0.40 -0.51 4.01 4.01 2gbwA1 GLY 225 HA3 0.07 0.04 0.25 -0.51 4.01 3.86 2gbwA1 LEU 226 H 0.12 0.52 -0.37 -0.55 8.37 8.08 2gbwA1 LEU 226 HA 0.27 0.03 0.57 -0.75 4.35 4.46 2gbwA1 LEU 226 HB2 0.12 0.20 0.00 -0.04 1.64 1.92 2gbwA1 LEU 226 HB3 0.16 -0.17 0.01 -0.04 1.64 1.60 2gbwA1 LEU 226 HG 0.19 0.04 0.01 -0.04 1.64 1.83 2gbwA1 LEU 226 HD13 0.18 -0.02 -0.04 -0.04 0.93 1.01 2gbwA1 LEU 226 HD23 0.49 -0.01 -0.05 -0.04 0.89 1.28 2gbwA1 ALA 227 H 0.08 0.55 -0.32 -0.55 8.40 8.17 2gbwA1 ALA 227 HA 0.05 -0.04 0.35 -0.75 4.34 3.94 2gbwA1 ALA 227 HB3 0.02 0.00 0.13 -0.04 1.41 1.53 2gbwA1 GLY 228 H 0.04 0.75 0.40 -0.55 8.43 9.07 2gbwA1 GLY 228 HA2 0.08 -0.00 0.38 -0.51 4.01 3.95 2gbwA1 GLY 228 HA3 0.08 0.08 0.58 -0.51 4.01 4.23 2gbwA1 ASN 229 H 0.16 0.48 -0.23 -0.55 8.53 8.39 2gbwA1 ASN 229 HA 0.23 0.05 0.30 -0.75 4.76 4.59 2gbwA1 ASN 229 HB2 0.20 0.04 -0.32 -0.04 2.88 2.76 2gbwA1 ASN 229 HB3 0.14 -0.03 0.12 -0.04 2.79 2.98 2gbwA1 ASN 229 HD21 0.02 0.31 0.07 -0.04 7.03 7.39 2gbwA1 ASN 229 HD22 0.03 -0.03 -0.08 -0.04 7.74 7.62 2gbwA1 ARG 230 H 0.22 0.19 -0.08 -0.55 8.46 8.23 2gbwA1 ARG 230 HA 0.12 0.10 0.41 -0.75 4.34 4.22 2gbwA1 ARG 230 HB2 0.09 0.09 0.10 -0.04 1.90 2.13 2gbwA1 ARG 230 HB3 0.05 -0.17 -0.01 -0.04 1.80 1.62 2gbwA1 ARG 230 HG2 0.07 0.01 -0.03 -0.04 1.67 1.68 2gbwA1 ARG 230 HG3 0.08 0.18 -0.05 -0.04 1.67 1.84 2gbwA1 ARG 230 HD2 0.04 0.03 -0.00 -0.04 3.22 3.24 2gbwA1 ARG 230 HD3 0.03 -0.08 -0.00 -0.04 3.22 3.13 2gbwA1 ALA 231 H 0.08 0.16 0.19 -0.55 8.40 8.27 2gbwA1 ALA 231 HA 0.13 0.14 0.32 -0.75 4.34 4.18 2gbwA1 ALA 231 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 2gbwA1 ASP 232 H 0.00 0.03 -0.38 -0.55 8.40 7.50 2gbwA1 ASP 232 HA -0.03 0.18 0.65 -0.75 4.63 4.68 2gbwA1 ASP 232 HB2 -0.03 0.02 0.10 -0.04 2.71 2.76 2gbwA1 ASP 232 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.66 2gbwA1 ILE 233 H -0.21 0.28 -0.28 -0.55 8.25 7.49 2gbwA1 ILE 233 HA -0.20 0.16 0.46 -0.75 4.18 3.85 2gbwA1 ILE 233 HB -1.18 0.01 0.06 -0.04 1.89 0.74 2gbwA1 ILE 233 HG12 -0.11 0.02 -0.09 -0.04 1.49 1.27 2gbwA1 ILE 233 HG13 -0.13 -0.15 -0.06 -0.04 1.21 0.83 2gbwA1 ILE 233 HG23 -0.30 -0.01 -0.24 -0.04 0.93 0.33 2gbwA1 ILE 233 HD13 0.03 0.01 -0.02 -0.04 0.88 0.87 2gbwA1 PRO 234 HA -0.09 0.09 0.56 -0.51 4.44 4.50 2gbwA1 PRO 234 HB2 -0.00 -0.08 0.19 -0.04 2.28 2.35 2gbwA1 PRO 234 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 2gbwA1 PRO 234 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 2gbwA1 PRO 234 HG3 -0.03 0.08 0.11 -0.04 2.03 2.14 2gbwA1 PRO 234 HD2 -0.13 0.08 0.12 -0.04 3.68 3.71 2gbwA1 PRO 234 HD3 -0.09 0.29 0.27 -0.04 3.65 4.08 2gbwA1 PHE 235 H -0.11 0.43 0.20 -0.55 8.34 8.31 2gbwA1 PHE 235 HA 0.10 0.08 0.19 -0.75 4.62 4.23 2gbwA1 PHE 235 HB2 -0.12 0.02 0.11 -0.04 3.15 3.11 2gbwA1 PHE 235 HB3 -0.27 -0.11 0.04 -0.04 3.06 2.68 2gbwA1 PHE 235 HD2 0.02 -0.03 0.02 -0.04 7.28 7.24 2gbwA1 PHE 235 HE2 0.05 0.02 -0.05 -0.04 7.38 7.36 2gbwA1 PHE 235 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.27 2gbwA1 ASP 236 H 0.10 0.06 -0.29 -0.55 8.40 7.72 2gbwA1 ASP 236 HA 0.13 0.22 0.51 -0.75 4.63 4.73 2gbwA1 ASP 236 HB2 0.09 0.11 0.12 -0.04 2.71 2.98 2gbwA1 ASP 236 HB3 0.04 -0.07 -0.01 -0.04 2.70 2.61 2gbwA1 ASP 237 H 0.09 0.33 -0.29 -0.55 8.40 7.98 2gbwA1 ASP 237 HA 0.11 0.11 0.73 -0.75 4.63 4.83 2gbwA1 ASP 237 HB2 0.06 0.19 0.11 -0.04 2.71 3.02 2gbwA1 ASP 237 HB3 0.07 -0.04 0.10 -0.04 2.70 2.79 2gbwA1 LEU 238 H 0.21 0.44 -0.30 -0.55 8.37 8.17 2gbwA1 LEU 238 HA 0.15 0.15 0.56 -0.75 4.35 4.45 2gbwA1 LEU 238 HB2 0.38 0.15 0.17 -0.04 1.64 2.30 2gbwA1 LEU 238 HB3 0.34 -0.10 0.06 -0.04 1.64 1.90 2gbwA1 LEU 238 HG 0.14 -0.01 -0.02 -0.04 1.64 1.70 2gbwA1 LEU 238 HD13 0.09 0.03 -0.24 -0.04 0.93 0.76 2gbwA1 LEU 238 HD23 0.15 -0.01 -0.17 -0.04 0.89 0.81 2gbwA1 GLY 239 H 0.25 0.37 0.10 -0.55 8.43 8.60 2gbwA1 GLY 239 HA2 0.14 -0.01 0.33 -0.51 4.01 3.97 2gbwA1 GLY 239 HA3 0.27 0.20 0.67 -0.51 4.01 4.64 2gbwA1 LEU 240 H 0.04 0.40 0.31 -0.55 8.37 8.57 2gbwA1 LEU 240 HA -0.05 0.22 0.44 -0.75 4.35 4.21 2gbwA1 LEU 240 HB2 -0.43 -0.09 -0.11 -0.04 1.64 0.98 2gbwA1 LEU 240 HB3 -0.79 0.06 0.05 -0.04 1.64 0.92 2gbwA1 LEU 240 HG 0.04 -0.05 -0.53 -0.04 1.64 1.06 2gbwA1 LEU 240 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.67 2gbwA1 LEU 240 HD23 0.18 0.06 0.05 -0.04 0.89 1.13 2gbwA1 GLN 241 H -0.42 0.57 0.24 -0.55 8.47 8.31 2gbwA1 GLN 241 HA -0.39 0.22 1.04 -0.75 4.36 4.48 2gbwA1 GLN 241 HB2 -0.09 0.28 -0.05 -0.04 2.15 2.25 2gbwA1 GLN 241 HB3 -0.14 -0.19 0.07 -0.04 2.02 1.72 2gbwA1 GLN 241 HG2 -0.07 -0.03 -0.02 -0.04 2.40 2.24 2gbwA1 GLN 241 HG3 -0.07 0.17 0.15 -0.04 2.39 2.59 2gbwA1 GLN 241 HE21 0.10 0.40 0.18 -0.04 6.97 7.61 2gbwA1 GLN 241 HE22 0.08 -0.01 0.13 -0.04 7.69 7.85 2gbwA1 PHE 242 H -0.30 0.74 0.45 -0.55 8.34 8.68 2gbwA1 PHE 242 HA -0.25 0.27 1.17 -0.75 4.62 5.05 2gbwA1 PHE 242 HB2 -0.91 -0.07 0.10 -0.04 3.15 2.22 2gbwA1 PHE 242 HB3 -0.53 0.08 0.02 -0.04 3.06 2.59 2gbwA1 PHE 242 HD2 -1.21 0.11 -0.15 -0.04 7.28 5.99 2gbwA1 PHE 242 HE2 -0.88 -0.03 -0.17 -0.04 7.38 6.26 2gbwA1 PHE 242 HZ -0.82 0.00 -0.14 -0.04 7.32 6.32 2gbwA1 THR 243 H 0.05 0.70 0.42 -0.55 8.28 8.90 2gbwA1 THR 243 HA 0.05 0.29 0.74 -0.75 4.39 4.71 2gbwA1 THR 243 HB 0.07 -0.06 -0.20 -0.04 4.32 4.09 2gbwA1 THR 243 HG23 0.04 -0.00 -0.13 -0.04 1.22 1.09 2gbwA1 THR 244 H -0.07 0.38 0.14 -0.55 8.28 8.19 2gbwA1 THR 244 HA 0.02 0.11 0.86 -0.75 4.39 4.63 2gbwA1 THR 244 HB -0.10 -0.17 0.12 -0.04 4.32 4.13 2gbwA1 THR 244 HG23 0.32 0.01 -0.32 -0.04 1.22 1.20 2gbwA1 ARG 245 H -0.76 0.11 0.16 -0.55 8.46 7.43 2gbwA1 ARG 245 HA -2.80 0.10 0.35 -0.75 4.34 1.23 2gbwA1 ARG 245 HB2 -1.34 -0.01 0.18 -0.04 1.90 0.69 2gbwA1 ARG 245 HB3 -1.00 -0.03 0.14 -0.04 1.80 0.87 2gbwA1 ARG 245 HG2 -1.49 0.01 0.08 -0.04 1.67 0.23 2gbwA1 ARG 245 HG3 -0.86 0.05 0.07 -0.04 1.67 0.89 2gbwA1 ARG 245 HD2 -1.16 -0.01 -0.07 -0.04 3.22 1.94 2gbwA1 ARG 245 HD3 -1.34 0.05 -0.49 -0.04 3.22 1.40 2gbwA1 HIS 246 H -0.78 0.02 -0.20 -0.55 8.41 6.91 2gbwA1 HIS 246 HA -2.17 0.25 0.85 -0.75 4.63 2.81 2gbwA1 HIS 246 HB2 -0.80 0.07 0.16 -0.04 3.26 2.65 2gbwA1 HIS 246 HB3 -1.11 0.01 0.23 -0.04 3.20 2.28 2gbwA1 HIS 246 HD2 -0.30 0.05 -0.05 -0.04 6.97 6.63 2gbwA1 HIS 246 HE1 -0.04 0.08 -0.03 -0.04 7.75 7.72 2gbwA1 GLY 247 H -0.69 0.48 -0.36 -0.55 8.43 7.31 2gbwA1 GLY 247 HA2 -0.17 0.13 0.19 -0.51 4.01 3.64 2gbwA1 GLY 247 HA3 -0.40 0.08 0.36 -0.51 4.01 3.54 2gbwA1 HIS 248 H -0.92 -0.02 -0.46 -0.55 8.41 6.46 2gbwA1 HIS 248 HA -0.14 0.16 0.45 -0.75 4.63 4.34 2gbwA1 HIS 248 HB2 -1.15 -0.10 0.01 -0.04 3.26 1.98 2gbwA1 HIS 248 HB3 -1.31 0.08 0.12 -0.04 3.20 2.05 2gbwA1 HIS 248 HD2 -0.21 -0.03 0.08 -0.04 6.97 6.76 2gbwA1 HIS 248 HE1 -0.11 0.20 0.04 -0.04 7.75 7.84 2gbwA1 GLY 249 H -0.05 0.59 0.47 -0.55 8.43 8.89 2gbwA1 GLY 249 HA2 0.10 0.00 0.51 -0.51 4.01 4.11 2gbwA1 GLY 249 HA3 0.07 0.07 0.57 -0.51 4.01 4.21 2gbwA1 PHE 250 H 0.05 0.46 0.47 -0.55 8.34 8.77 2gbwA1 PHE 250 HA 0.05 0.37 0.85 -0.75 4.62 5.13 2gbwA1 PHE 250 HB2 0.03 0.11 0.03 -0.04 3.15 3.28 2gbwA1 PHE 250 HB3 0.07 -0.01 -0.13 -0.04 3.06 2.96 2gbwA1 PHE 250 HD2 -0.27 0.04 -0.26 -0.04 7.28 6.75 2gbwA1 PHE 250 HE2 -1.69 -0.01 -0.18 -0.04 7.38 5.46 2gbwA1 PHE 250 HZ -1.48 0.00 -0.14 -0.04 7.32 5.66 2gbwA1 GLY 251 H 0.19 0.51 0.43 -0.55 8.43 9.02 2gbwA1 GLY 251 HA2 -0.14 0.17 1.07 -0.51 4.01 4.60 2gbwA1 GLY 251 HA3 0.11 -0.01 0.51 -0.51 4.01 4.11 2gbwA1 VAL 252 H 0.00 0.63 0.36 -0.55 8.24 8.67 2gbwA1 VAL 252 HA 0.18 0.43 1.08 -0.75 4.13 5.06 2gbwA1 VAL 252 HB -0.05 0.01 -0.21 -0.04 2.12 1.83 2gbwA1 VAL 252 HG13 0.05 -0.00 -0.06 -0.04 0.97 0.92 2gbwA1 VAL 252 HG23 0.23 0.00 -0.29 -0.04 0.95 0.85 2gbwA1 ILE 253 H 0.12 0.59 0.29 -0.55 8.25 8.69 2gbwA1 ILE 253 HA -0.30 0.22 0.96 -0.75 4.18 4.31 2gbwA1 ILE 253 HB -0.06 -0.10 0.19 -0.04 1.89 1.88 2gbwA1 ILE 253 HG12 -1.99 0.01 -0.04 -0.04 1.49 -0.58 2gbwA1 ILE 253 HG13 -0.45 -0.02 -0.15 -0.04 1.21 0.55 2gbwA1 ILE 253 HG23 -0.19 0.04 -0.07 -0.04 0.93 0.66 2gbwA1 ILE 253 HD13 -0.26 -0.01 -0.06 -0.04 0.88 0.51 2gbwA1 ASP 254 H 0.05 0.83 0.32 -0.55 8.40 9.05 2gbwA1 ASP 254 HA 0.13 -0.02 0.36 -0.75 4.63 4.34 2gbwA1 ASP 254 HB2 0.09 0.07 0.11 -0.04 2.71 2.94 2gbwA1 ASP 254 HB3 0.10 -0.03 -0.02 -0.04 2.70 2.71 2gbwA1 ASN 255 H 0.11 0.16 0.01 -0.55 8.53 8.27 2gbwA1 ASN 255 HA 0.06 0.09 0.32 -0.75 4.76 4.48 2gbwA1 ASN 255 HB2 0.05 0.19 -0.33 -0.04 2.88 2.75 2gbwA1 ASN 255 HB3 0.04 -0.04 0.18 -0.04 2.79 2.93 2gbwA1 ASN 255 HD21 0.07 -0.00 -0.01 -0.04 7.03 7.04 2gbwA1 ASN 255 HD22 0.05 0.02 0.05 -0.04 7.74 7.82 2gbwA1 ALA 256 H 0.09 0.12 -0.03 -0.55 8.40 8.04 2gbwA1 ALA 256 HA 0.02 0.17 0.88 -0.75 4.34 4.66 2gbwA1 ALA 256 HB3 0.03 0.02 -0.06 -0.04 1.41 1.35 2gbwA1 ALA 257 H 0.03 0.49 -0.04 -0.55 8.40 8.33 2gbwA1 ALA 257 HA 0.09 0.08 0.14 -0.75 4.34 3.91 2gbwA1 ALA 257 HB3 -0.24 0.02 -0.12 -0.04 1.41 1.04 2gbwA1 ALA 258 H -0.17 0.13 -0.25 -0.55 8.40 7.56 2gbwA1 ALA 258 HA -0.09 0.23 0.52 -0.75 4.34 4.25 2gbwA1 ALA 258 HB3 -0.25 0.00 0.04 -0.04 1.41 1.16 2gbwA1 GLY 259 H 0.04 0.70 -0.47 -0.55 8.43 8.16 2gbwA1 GLY 259 HA2 0.03 -0.00 0.17 -0.51 4.01 3.70 2gbwA1 GLY 259 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 2gbwA1 LEU 260 H 0.12 0.11 -0.29 -0.55 8.37 7.77 2gbwA1 LEU 260 HA 0.11 0.22 0.70 -0.75 4.35 4.63 2gbwA1 LEU 260 HB2 0.28 -0.00 -0.02 -0.04 1.64 1.85 2gbwA1 LEU 260 HB3 0.19 -0.01 0.09 -0.04 1.64 1.88 2gbwA1 LEU 260 HG 0.02 -0.03 -0.11 -0.04 1.64 1.47 2gbwA1 LEU 260 HD13 0.25 -0.01 -0.06 -0.04 0.93 1.06 2gbwA1 LEU 260 HD23 0.04 0.03 -0.16 -0.04 0.89 0.75 2gbwA1 HIS 261 H 0.24 0.45 -0.27 -0.55 8.41 8.28 2gbwA1 HIS 261 HA 0.09 0.05 0.60 -0.75 4.63 4.62 2gbwA1 HIS 261 HB2 0.18 0.12 0.06 -0.04 3.26 3.59 2gbwA1 HIS 261 HB3 0.13 0.00 -0.20 -0.04 3.20 3.09 2gbwA1 HIS 261 HD2 0.15 -0.12 -0.36 -0.04 6.97 6.60 2gbwA1 HIS 261 HE1 -0.25 -0.02 0.09 -0.04 7.75 7.53 2gbwA1 ILE 262 H 0.08 0.11 0.14 -0.55 8.25 8.02 2gbwA1 ILE 262 HA 0.08 0.21 0.62 -0.75 4.18 4.33 2gbwA1 ILE 262 HB 0.04 -0.07 0.15 -0.04 1.89 1.97 2gbwA1 ILE 262 HG12 0.05 0.12 -0.03 -0.04 1.49 1.59 2gbwA1 ILE 262 HG13 0.06 0.03 -0.07 -0.04 1.21 1.18 2gbwA1 ILE 262 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.85 2gbwA1 ILE 262 HD13 0.03 0.00 0.02 -0.04 0.88 0.88 2gbwA1 LYS 263 H 0.05 0.12 0.05 -0.55 8.42 8.09 2gbwA1 LYS 263 HA 0.06 0.11 0.82 -0.75 4.32 4.56 2gbwA1 LYS 263 HB2 0.02 0.02 0.21 -0.04 1.87 2.09 2gbwA1 LYS 263 HB3 0.04 -0.06 0.08 -0.04 1.79 1.81 2gbwA1 LYS 263 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 2gbwA1 LYS 263 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.41 2gbwA1 LYS 263 HD2 0.00 0.01 0.04 -0.04 1.69 1.71 2gbwA1 LYS 263 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2gbwA1 LYS 263 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2gbwA1 LYS 263 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2gbwA1 ARG 264 H 0.10 0.18 0.06 -0.55 8.46 8.24 2gbwA1 ARG 264 HA 0.24 0.14 0.76 -0.75 4.34 4.72 2gbwA1 ARG 264 HB2 0.21 -0.10 0.11 -0.04 1.90 2.07 2gbwA1 ARG 264 HB3 0.28 0.11 -0.39 -0.04 1.80 1.77 2gbwA1 ARG 264 HG2 0.11 0.19 -0.26 -0.04 1.67 1.67 2gbwA1 ARG 264 HG3 0.09 -0.10 -0.17 -0.04 1.67 1.45 2gbwA1 ARG 264 HD2 0.04 -0.18 -0.03 -0.04 3.22 3.01 2gbwA1 ARG 264 HD3 0.12 0.36 0.01 -0.04 3.22 3.67 2gbwA1 GLU 265 H 0.09 0.13 0.08 -0.55 8.60 8.36 2gbwA1 GLU 265 HA 0.07 0.13 0.41 -0.75 4.29 4.15 2gbwA1 GLU 265 HB2 0.07 -0.04 0.14 -0.04 2.09 2.21 2gbwA1 GLU 265 HB3 0.06 0.06 0.02 -0.04 1.99 2.09 2gbwA1 GLU 265 HG2 0.05 0.06 0.07 -0.04 2.34 2.48 2gbwA1 GLU 265 HG3 0.05 -0.04 0.12 -0.04 2.34 2.43 2gbwA1 GLY 266 H 0.12 0.11 -0.14 -0.55 8.43 7.97 2gbwA1 GLY 266 HA2 0.13 0.10 0.36 -0.51 4.01 4.09 2gbwA1 GLY 266 HA3 0.13 0.03 0.26 -0.51 4.01 3.92 2gbwA1 TRP 267 H 0.33 0.10 -0.20 -0.55 7.97 7.65 2gbwA1 TRP 267 HA 0.06 0.07 0.50 -0.75 4.62 4.49 2gbwA1 TRP 267 HB2 0.04 -0.00 0.09 -0.04 3.23 3.32 2gbwA1 TRP 267 HB3 0.05 0.04 0.13 -0.04 3.23 3.41 2gbwA1 TRP 267 HD1 -0.22 -0.01 0.01 -0.04 7.22 6.97 2gbwA1 TRP 267 HE1 -0.41 0.39 -0.01 -0.04 10.20 10.13 2gbwA1 TRP 267 HE3 -0.01 -0.09 0.11 -0.04 7.59 7.56 2gbwA1 TRP 267 HZ2 -0.65 -0.06 0.01 -0.04 7.44 6.70 2gbwA1 TRP 267 HZ3 0.06 -0.02 -0.00 -0.04 7.13 7.12 2gbwA1 TRP 267 HH2 -0.19 0.03 -0.02 -0.04 7.19 6.97 2gbwA1 THR 268 H 0.14 0.62 -0.04 -0.55 8.28 8.45 2gbwA1 THR 268 HA -0.23 0.04 0.47 -0.75 4.39 3.91 2gbwA1 THR 268 HB 0.03 0.09 0.13 -0.04 4.32 4.53 2gbwA1 THR 268 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.07 2gbwA1 LYS 269 H 0.10 0.52 -0.15 -0.55 8.42 8.34 2gbwA1 LYS 269 HA 0.04 0.03 0.42 -0.75 4.32 4.06 2gbwA1 LYS 269 HB2 0.12 0.03 0.15 -0.04 1.87 2.13 2gbwA1 LYS 269 HB3 0.07 -0.04 0.02 -0.04 1.79 1.81 2gbwA1 LYS 269 HG2 0.04 -0.04 0.04 -0.04 1.46 1.47 2gbwA1 LYS 269 HG3 0.06 0.19 0.15 -0.04 1.46 1.82 2gbwA1 LYS 269 HD2 0.08 -0.07 -0.12 -0.04 1.69 1.53 2gbwA1 LYS 269 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.67 2gbwA1 LYS 269 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 2gbwA1 LYS 269 HE3 0.05 -0.05 -0.02 -0.04 2.99 2.93 2gbwA1 PHE 270 H 0.30 0.51 -0.15 -0.55 8.34 8.44 2gbwA1 PHE 270 HA 0.10 0.01 0.45 -0.75 4.62 4.43 2gbwA1 PHE 270 HB2 0.21 0.02 0.18 -0.04 3.15 3.52 2gbwA1 PHE 270 HB3 0.32 0.12 0.20 -0.04 3.06 3.66 2gbwA1 PHE 270 HD2 0.24 0.03 -0.12 -0.04 7.28 7.39 2gbwA1 PHE 270 HE2 0.23 0.06 -0.22 -0.04 7.38 7.42 2gbwA1 PHE 270 HZ 0.16 -0.06 -0.09 -0.04 7.32 7.29 2gbwA1 LEU 271 H 0.05 0.55 -0.11 -0.55 8.37 8.31 2gbwA1 LEU 271 HA 0.05 0.01 0.41 -0.75 4.35 4.06 2gbwA1 LEU 271 HB2 -0.27 0.10 0.18 -0.04 1.64 1.61 2gbwA1 LEU 271 HB3 -0.19 -0.02 0.03 -0.04 1.64 1.42 2gbwA1 LEU 271 HG -0.93 0.07 0.09 -0.04 1.64 0.83 2gbwA1 LEU 271 HD13 -1.10 -0.02 -0.01 -0.04 0.93 -0.23 2gbwA1 LEU 271 HD23 -0.51 0.01 0.01 -0.04 0.89 0.36 2gbwA1 GLU 272 H -0.03 0.51 -0.13 -0.55 8.60 8.41 2gbwA1 GLU 272 HA -0.00 -0.01 0.41 -0.75 4.29 3.94 2gbwA1 GLU 272 HB2 -0.00 0.10 0.20 -0.04 2.09 2.35 2gbwA1 GLU 272 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 2gbwA1 GLU 272 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 2gbwA1 GLU 272 HG3 -0.03 0.06 0.09 -0.04 2.34 2.42 2gbwA1 ASP 273 H -0.05 0.55 -0.20 -0.55 8.40 8.15 2gbwA1 ASP 273 HA -0.04 0.02 0.49 -0.75 4.63 4.36 2gbwA1 ASP 273 HB2 -0.13 0.12 0.16 -0.04 2.71 2.82 2gbwA1 ASP 273 HB3 -0.08 -0.06 0.06 -0.04 2.70 2.58 2gbwA1 THR 274 H -0.12 0.38 -0.22 -0.55 8.28 7.77 2gbwA1 THR 274 HA -0.13 0.15 0.96 -0.75 4.39 4.62 2gbwA1 THR 274 HB -0.13 -0.14 0.12 -0.04 4.32 4.13 2gbwA1 THR 274 HG23 -0.58 0.01 -0.04 -0.04 1.22 0.57 2gbwA1 ARG 275 H 0.02 0.49 -0.00 -0.55 8.46 8.42 2gbwA1 ARG 275 HA -0.10 0.04 0.46 -0.75 4.34 3.99 2gbwA1 ARG 275 HB2 0.09 -0.06 0.02 -0.04 1.90 1.91 2gbwA1 ARG 275 HB3 0.19 0.09 0.10 -0.04 1.80 2.14 2gbwA1 ARG 275 HG2 0.03 0.24 0.19 -0.04 1.67 2.09 2gbwA1 ARG 275 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.54 2gbwA1 ARG 275 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 2gbwA1 ARG 275 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 2gbwA1 GLY 276 H -0.03 0.23 -0.25 -0.55 8.43 7.83 2gbwA1 GLY 276 HA2 -0.02 0.06 0.40 -0.51 4.01 3.93 2gbwA1 GLY 276 HA3 -0.03 0.10 0.24 -0.51 4.01 3.81 2gbwA1 GLU 277 H -0.08 0.21 -0.22 -0.55 8.60 7.96 2gbwA1 GLU 277 HA -0.08 0.05 0.45 -0.75 4.29 3.96 2gbwA1 GLU 277 HB2 -0.07 -0.00 0.12 -0.04 2.09 2.10 2gbwA1 GLU 277 HB3 -0.10 0.09 0.16 -0.04 1.99 2.10 2gbwA1 GLU 277 HG2 -0.07 0.15 0.07 -0.04 2.34 2.46 2gbwA1 GLU 277 HG3 -0.10 0.02 -0.16 -0.04 2.34 2.05 2gbwA1 VAL 278 H -0.17 0.37 -0.21 -0.55 8.24 7.69 2gbwA1 VAL 278 HA -0.04 0.10 0.39 -0.75 4.13 3.82 2gbwA1 VAL 278 HB -0.30 0.07 0.13 -0.04 2.12 1.98 2gbwA1 VAL 278 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 2gbwA1 VAL 278 HG23 -0.86 0.04 -0.06 -0.04 0.95 0.03 2gbwA1 ARG 279 H -0.05 0.72 -0.10 -0.55 8.46 8.48 2gbwA1 ARG 279 HA 0.02 -0.01 0.24 -0.75 4.34 3.84 2gbwA1 ARG 279 HB2 0.01 0.02 0.06 -0.04 1.90 1.96 2gbwA1 ARG 279 HB3 -0.01 0.15 0.09 -0.04 1.80 1.98 2gbwA1 ARG 279 HG2 0.00 0.02 -0.17 -0.04 1.67 1.48 2gbwA1 ARG 279 HG3 0.03 -0.13 -0.11 -0.04 1.67 1.42 2gbwA1 ARG 279 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.17 2gbwA1 ARG 279 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 2gbwA1 ARG 280 H -0.07 0.43 -0.29 -0.55 8.46 7.97 2gbwA1 ARG 280 HA -0.06 0.01 0.43 -0.75 4.34 3.96 2gbwA1 ARG 280 HB2 -0.06 0.03 0.12 -0.04 1.90 1.94 2gbwA1 ARG 280 HB3 -0.10 0.10 0.16 -0.04 1.80 1.92 2gbwA1 ARG 280 HG2 -0.08 0.02 -0.13 -0.04 1.67 1.44 2gbwA1 ARG 280 HG3 -0.05 -0.05 0.02 -0.04 1.67 1.55 2gbwA1 ARG 280 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 2gbwA1 ARG 280 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 2gbwA1 LYS 281 H -0.22 0.59 -0.01 -0.55 8.42 8.22 2gbwA1 LYS 281 HA -0.30 0.01 0.42 -0.75 4.32 3.70 2gbwA1 LYS 281 HB2 -0.74 0.07 0.15 -0.04 1.87 1.31 2gbwA1 LYS 281 HB3 -1.48 -0.05 -0.06 -0.04 1.79 0.16 2gbwA1 LYS 281 HG2 -0.41 -0.06 -0.00 -0.04 1.46 0.95 2gbwA1 LYS 281 HG3 -0.27 -0.06 0.01 -0.04 1.46 1.09 2gbwA1 LYS 281 HD2 -0.18 -0.06 -0.03 -0.04 1.69 1.39 2gbwA1 LYS 281 HD3 -0.29 0.07 -0.07 -0.04 1.68 1.35 2gbwA1 LYS 281 HE2 -0.06 0.20 -0.11 -0.04 2.99 2.97 2gbwA1 LYS 281 HE3 -0.17 -0.07 -0.07 -0.04 2.99 2.64 2gbwA1 PHE 282 H -0.10 0.52 -0.13 -0.55 8.34 8.08 2gbwA1 PHE 282 HA -0.09 0.17 0.58 -0.75 4.62 4.53 2gbwA1 PHE 282 HB2 -0.09 0.10 -0.01 -0.04 3.15 3.11 2gbwA1 PHE 282 HB3 -0.15 -0.08 0.06 -0.04 3.06 2.84 2gbwA1 PHE 282 HD2 -0.14 0.02 -0.04 -0.04 7.28 7.07 2gbwA1 PHE 282 HE2 -0.08 0.05 -0.04 -0.04 7.38 7.27 2gbwA1 PHE 282 HZ -0.05 -0.04 -0.09 -0.04 7.32 7.10 2gbwA1 GLY 283 H 0.01 0.38 -0.08 -0.55 8.43 8.20 2gbwA1 GLY 283 HA2 0.02 0.18 0.40 -0.51 4.01 4.10 2gbwA1 GLY 283 HA3 0.04 0.08 0.56 -0.51 4.01 4.19 2gbwA1 PRO 284 HA 0.07 0.03 0.52 -0.51 4.44 4.55 2gbwA1 PRO 284 HB2 0.06 0.06 -0.00 -0.04 2.28 2.35 2gbwA1 PRO 284 HB3 0.05 0.05 0.12 -0.04 2.02 2.19 2gbwA1 PRO 284 HG2 0.03 0.03 0.10 -0.04 2.03 2.14 2gbwA1 PRO 284 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 2gbwA1 PRO 284 HD2 0.02 0.14 0.25 -0.04 3.68 4.06 2gbwA1 PRO 284 HD3 0.02 0.19 0.17 -0.04 3.65 3.99 2gbwA1 GLU 285 H 0.06 0.17 -0.24 -0.55 8.60 8.04 2gbwA1 GLU 285 HA 0.14 0.07 0.37 -0.75 4.29 4.13 2gbwA1 GLU 285 HB2 0.05 0.12 -0.09 -0.04 2.09 2.13 2gbwA1 GLU 285 HB3 -0.25 -0.00 0.00 -0.04 1.99 1.70 2gbwA1 GLU 285 HG2 -0.13 0.02 -0.02 -0.04 2.34 2.18 2gbwA1 GLU 285 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 2gbwA1 ARG 286 H 0.12 0.36 -0.36 -0.55 8.46 8.02 2gbwA1 ARG 286 HA 0.20 0.10 0.86 -0.75 4.34 4.74 2gbwA1 ARG 286 HB2 0.06 0.22 -0.08 -0.04 1.90 2.06 2gbwA1 ARG 286 HB3 -0.04 -0.06 -0.02 -0.04 1.80 1.64 2gbwA1 ARG 286 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.53 2gbwA1 ARG 286 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.47 2gbwA1 ARG 286 HD2 -0.58 -0.07 0.02 -0.04 3.22 2.55 2gbwA1 ARG 286 HD3 -1.23 0.04 -0.04 -0.04 3.22 1.94 2gbwA1 GLU 287 H 0.12 0.50 -0.08 -0.55 8.60 8.59 2gbwA1 GLU 287 HA 0.16 0.03 0.41 -0.75 4.29 4.14 2gbwA1 GLU 287 HB2 0.07 0.04 -0.02 -0.04 2.09 2.14 2gbwA1 GLU 287 HB3 0.10 0.05 0.07 -0.04 1.99 2.17 2gbwA1 GLU 287 HG2 0.14 -0.04 -0.08 -0.04 2.34 2.32 2gbwA1 GLU 287 HG3 0.07 0.05 0.04 -0.04 2.34 2.46 2gbwA1 ARG 288 H 0.17 0.50 -0.35 -0.55 8.46 8.23 2gbwA1 ARG 288 HA 0.17 -0.01 0.35 -0.75 4.34 4.09 2gbwA1 ARG 288 HB2 0.17 0.07 0.07 -0.04 1.90 2.16 2gbwA1 ARG 288 HB3 0.24 0.22 0.01 -0.04 1.80 2.22 2gbwA1 ARG 288 HG2 0.19 -0.04 -0.30 -0.04 1.67 1.49 2gbwA1 ARG 288 HG3 0.16 -0.06 -0.04 -0.04 1.67 1.70 2gbwA1 ARG 288 HD2 0.20 -0.01 -0.05 -0.04 3.22 3.32 2gbwA1 ARG 288 HD3 0.28 0.04 -0.06 -0.04 3.22 3.44 2gbwA1 LEU 289 H 0.24 0.23 -0.38 -0.55 8.37 7.92 2gbwA1 LEU 289 HA 0.33 -0.01 0.27 -0.75 4.35 4.20 2gbwA1 LEU 289 HB2 0.29 0.16 0.08 -0.04 1.64 2.13 2gbwA1 LEU 289 HB3 0.39 -0.04 -0.05 -0.04 1.64 1.90 2gbwA1 LEU 289 HG 0.21 0.19 0.12 -0.04 1.64 2.12 2gbwA1 LEU 289 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2gbwA1 LEU 289 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.69 2gbwA1 TYR 290 H 0.35 0.49 -0.25 -0.55 8.29 8.33 2gbwA1 TYR 290 HA 0.05 0.00 0.26 -0.75 4.56 4.12 2gbwA1 TYR 290 HB2 0.09 0.06 0.07 -0.04 3.06 3.24 2gbwA1 TYR 290 HB3 0.11 0.09 0.10 -0.04 2.98 3.24 2gbwA1 TYR 290 HD2 0.03 0.06 -0.07 -0.04 7.15 7.13 2gbwA1 TYR 290 HE2 0.10 -0.01 0.00 -0.04 6.85 6.90 2gbwA1 LEU 291 H 0.26 0.40 -0.39 -0.55 8.37 8.10 2gbwA1 LEU 291 HA -0.01 0.08 0.69 -0.75 4.35 4.35 2gbwA1 LEU 291 HB2 0.14 0.12 0.09 -0.04 1.64 1.95 2gbwA1 LEU 291 HB3 0.06 -0.13 0.13 -0.04 1.64 1.66 2gbwA1 LEU 291 HG 0.24 0.10 -0.06 -0.04 1.64 1.87 2gbwA1 LEU 291 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2gbwA1 LEU 291 HD23 0.04 0.01 -0.08 -0.04 0.89 0.83 2gbwA1 GLY 292 H 0.34 0.39 -0.35 -0.55 8.43 8.26 2gbwA1 GLY 292 HA2 0.20 -0.17 0.73 -0.51 4.01 4.26 2gbwA1 GLY 292 HA3 0.33 0.08 0.25 -0.51 4.01 4.16 2gbwA1 HIS 293 H 0.29 0.50 0.24 -0.55 8.41 8.90 2gbwA1 HIS 293 HA 0.27 0.34 0.98 -0.75 4.63 5.47 2gbwA1 HIS 293 HB2 0.08 0.02 -0.28 -0.04 3.26 3.05 2gbwA1 HIS 293 HB3 0.08 -0.11 0.13 -0.04 3.20 3.26 2gbwA1 HIS 293 HD2 0.06 0.16 0.05 -0.04 6.97 7.20 2gbwA1 HIS 293 HE1 0.08 -0.02 -0.11 -0.04 7.75 7.66 2gbwA1 TRP 294 H 0.31 0.55 0.33 -0.55 7.97 8.61 2gbwA1 TRP 294 HA 0.27 0.40 1.15 -0.75 4.62 5.69 2gbwA1 TRP 294 HB2 0.18 -0.30 0.12 -0.04 3.23 3.18 2gbwA1 TRP 294 HB3 0.14 0.07 -0.08 -0.04 3.23 3.32 2gbwA1 TRP 294 HD1 0.29 -0.14 -0.63 -0.04 7.22 6.70 2gbwA1 TRP 294 HE1 0.06 0.45 -0.07 -0.04 10.20 10.60 2gbwA1 TRP 294 HE3 -0.40 -0.01 -0.17 -0.04 7.59 6.97 2gbwA1 TRP 294 HZ2 -0.25 -0.01 -0.20 -0.04 7.44 6.95 2gbwA1 TRP 294 HZ3 -0.68 -0.05 -0.23 -0.04 7.13 6.12 2gbwA1 TRP 294 HH2 -0.53 0.18 -0.30 -0.04 7.19 6.49 2gbwA1 ASN 295 H 0.34 0.47 0.31 -0.55 8.53 9.10 2gbwA1 ASN 295 HA 0.22 0.15 0.84 -0.75 4.76 5.22 2gbwA1 ASN 295 HB2 0.15 0.18 0.12 -0.04 2.88 3.29 2gbwA1 ASN 295 HB3 0.22 -0.08 0.10 -0.04 2.79 2.99 2gbwA1 ASN 295 HD21 0.17 -0.13 -0.22 -0.04 7.03 6.81 2gbwA1 ASN 295 HD22 0.14 0.35 -0.35 -0.04 7.74 7.84 2gbwA1 CYS 296 H 0.05 0.53 0.30 -0.55 8.50 8.83 2gbwA1 CYS 296 HA 0.14 0.30 1.16 -0.75 4.58 5.42 2gbwA1 CYS 296 HB2 -0.14 -0.07 -0.19 -0.04 2.97 2.53 2gbwA1 CYS 296 HB3 -1.51 -0.08 0.03 -0.04 2.97 1.37 2gbwA1 SER 297 H 0.10 0.56 0.36 -0.55 8.46 8.93 2gbwA1 SER 297 HA 0.12 0.17 0.80 -0.75 4.49 4.82 2gbwA1 SER 297 HB2 0.14 -0.06 0.07 -0.04 3.95 4.06 2gbwA1 SER 297 HB3 0.25 0.09 -0.04 -0.04 3.93 4.18 2gbwA1 ILE 298 H 0.21 0.62 0.13 -0.55 8.25 8.65 2gbwA1 ILE 298 HA 0.20 0.05 0.87 -0.75 4.18 4.54 2gbwA1 ILE 298 HB 0.33 -0.05 0.03 -0.04 1.89 2.16 2gbwA1 ILE 298 HG12 0.26 0.01 -0.14 -0.04 1.49 1.59 2gbwA1 ILE 298 HG13 0.38 -0.03 -0.24 -0.04 1.21 1.29 2gbwA1 ILE 298 HG23 0.25 0.04 -0.17 -0.04 0.93 1.00 2gbwA1 ILE 298 HD13 0.48 -0.01 -0.15 -0.04 0.88 1.17 2gbwA1 PHE 299 H 0.88 0.09 0.02 -0.55 8.34 8.78 2gbwA1 PHE 299 HA 0.42 0.11 0.22 -0.75 4.62 4.62 2gbwA1 PHE 299 HB2 0.04 -0.06 0.01 -0.04 3.15 3.10 2gbwA1 PHE 299 HB3 0.12 0.09 0.14 -0.04 3.06 3.36 2gbwA1 PHE 299 HD2 0.22 0.01 -0.11 -0.04 7.28 7.37 2gbwA1 PHE 299 HE2 -0.49 0.01 -0.02 -0.04 7.38 6.84 2gbwA1 PHE 299 HZ -0.09 -0.05 -0.04 -0.04 7.32 7.09 2gbwA1 PRO 300 HA -0.79 0.02 0.42 -0.51 4.44 3.58 2gbwA1 PRO 300 HB2 -0.70 0.01 -0.09 -0.04 2.28 1.47 2gbwA1 PRO 300 HB3 -0.85 0.02 0.04 -0.04 2.02 1.19 2gbwA1 PRO 300 HG2 -0.17 -0.03 0.11 -0.04 2.03 1.91 2gbwA1 PRO 300 HG3 -0.55 0.03 -0.02 -0.04 2.03 1.44 2gbwA1 PRO 300 HD2 0.19 0.09 0.36 -0.04 3.68 4.28 2gbwA1 PRO 300 HD3 0.22 0.12 0.14 -0.04 3.65 4.09 2gbwA1 ASN 301 H 0.16 0.16 0.06 -0.55 8.53 8.36 2gbwA1 ASN 301 HA 0.56 0.25 0.92 -0.75 4.76 5.74 2gbwA1 ASN 301 HB2 0.36 0.07 0.27 -0.04 2.88 3.54 2gbwA1 ASN 301 HB3 0.08 -0.04 -0.07 -0.04 2.79 2.72 2gbwA1 ASN 301 HD21 0.05 -0.07 0.03 -0.04 7.03 7.00 2gbwA1 ASN 301 HD22 0.01 0.49 0.13 -0.04 7.74 8.32 2gbwA1 CYS 302 H 0.22 0.51 0.10 -0.55 8.50 8.79 2gbwA1 CYS 302 HA -0.24 0.27 0.94 -0.75 4.58 4.79 2gbwA1 CYS 302 HB2 0.04 -0.06 0.10 -0.04 2.97 3.01 2gbwA1 CYS 302 HB3 0.18 0.00 0.13 -0.04 2.97 3.23 2gbwA1 SER 303 H -0.44 0.75 0.35 -0.55 8.46 8.57 2gbwA1 SER 303 HA 0.04 0.18 0.95 -0.75 4.49 4.90 2gbwA1 SER 303 HB2 -0.21 -0.10 -0.05 -0.04 3.95 3.55 2gbwA1 SER 303 HB3 0.12 0.09 0.10 -0.04 3.93 4.20 2gbwA1 PHE 304 H -0.21 0.64 0.31 -0.55 8.34 8.52 2gbwA1 PHE 304 HA -0.03 0.09 0.38 -0.75 4.62 4.30 2gbwA1 PHE 304 HB2 0.22 0.15 0.09 -0.04 3.15 3.57 2gbwA1 PHE 304 HB3 -0.07 0.02 0.04 -0.04 3.06 3.00 2gbwA1 PHE 304 HD2 0.10 -0.01 -0.46 -0.04 7.28 6.86 2gbwA1 PHE 304 HE2 0.02 -0.01 -0.20 -0.04 7.38 7.15 2gbwA1 PHE 304 HZ -0.04 -0.01 -0.18 -0.04 7.32 7.05 2gbwA1 LEU 305 H 0.26 0.52 0.21 -0.55 8.37 8.81 2gbwA1 LEU 305 HA 0.15 0.45 1.04 -0.75 4.35 5.24 2gbwA1 LEU 305 HB2 0.05 -0.25 0.25 -0.04 1.64 1.64 2gbwA1 LEU 305 HB3 -0.01 0.06 0.13 -0.04 1.64 1.78 2gbwA1 LEU 305 HG 0.21 -0.04 -0.10 -0.04 1.64 1.67 2gbwA1 LEU 305 HD13 -0.58 -0.01 -0.03 -0.04 0.93 0.27 2gbwA1 LEU 305 HD23 0.17 0.04 0.06 -0.04 0.89 1.12 2gbwA1 TYR 306 H 0.29 0.31 0.10 -0.55 8.29 8.45 2gbwA1 TYR 306 HA 0.03 0.11 0.81 -0.75 4.56 4.75 2gbwA1 TYR 306 HB2 -0.22 0.01 0.01 -0.04 3.06 2.81 2gbwA1 TYR 306 HB3 -0.58 -0.04 0.14 -0.04 2.98 2.46 2gbwA1 TYR 306 HD2 -0.33 -0.01 -0.08 -0.04 7.15 6.69 2gbwA1 TYR 306 HE2 -0.05 0.10 -0.07 -0.04 6.85 6.79 2gbwA1 GLY 307 H -0.40 0.22 -0.01 -0.55 8.43 7.69 2gbwA1 GLY 307 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.78 2gbwA1 GLY 307 HA3 -0.08 0.19 0.94 -0.51 4.01 4.56 2gbwA1 THR 308 H 0.00 0.13 -0.27 -0.55 8.28 7.59 2gbwA1 THR 308 HA 0.25 0.10 0.50 -0.75 4.39 4.48 2gbwA1 THR 308 HB 0.19 -0.04 0.07 -0.04 4.32 4.50 2gbwA1 THR 308 HG23 0.37 -0.00 -0.06 -0.04 1.22 1.49 2gbwA1 ASN 309 H 0.05 0.35 0.01 -0.55 8.53 8.39 2gbwA1 ASN 309 HA 0.03 0.14 0.41 -0.75 4.76 4.59 2gbwA1 ASN 309 HB2 -0.12 0.16 -0.15 -0.04 2.88 2.73 2gbwA1 ASN 309 HB3 -0.17 0.25 0.33 -0.04 2.79 3.15 2gbwA1 ASN 309 HD21 -1.55 -0.09 -0.00 -0.04 7.03 5.34 2gbwA1 ASN 309 HD22 -0.98 -0.03 0.02 -0.04 7.74 6.71 2gbwA1 THR 310 H 0.11 -0.02 0.03 -0.55 8.28 7.85 2gbwA1 THR 310 HA 0.13 0.29 0.85 -0.75 4.39 4.91 2gbwA1 THR 310 HB 0.18 0.04 0.02 -0.04 4.32 4.52 2gbwA1 THR 310 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.05 2gbwA1 PHE 311 H 0.21 0.55 0.20 -0.55 8.34 8.75 2gbwA1 PHE 311 HA 0.13 0.14 0.91 -0.75 4.62 5.04 2gbwA1 PHE 311 HB2 0.06 -0.02 -0.40 -0.04 3.15 2.76 2gbwA1 PHE 311 HB3 0.10 -0.07 -0.20 -0.04 3.06 2.85 2gbwA1 PHE 311 HD2 0.06 -0.04 -0.26 -0.04 7.28 7.00 2gbwA1 PHE 311 HE2 -0.06 -0.02 -0.19 -0.04 7.38 7.07 2gbwA1 PHE 311 HZ 0.04 -0.03 -0.14 -0.04 7.32 7.15 2gbwA1 LYS 312 H -0.51 0.85 0.38 -0.55 8.42 8.59 2gbwA1 LYS 312 HA -0.25 0.39 1.15 -0.75 4.32 4.86 2gbwA1 LYS 312 HB2 -1.01 -0.05 -0.04 -0.04 1.87 0.73 2gbwA1 LYS 312 HB3 -1.68 0.01 -0.11 -0.04 1.79 -0.03 2gbwA1 LYS 312 HG2 -0.23 0.10 -0.12 -0.04 1.46 1.16 2gbwA1 LYS 312 HG3 -0.22 -0.14 -0.42 -0.04 1.46 0.64 2gbwA1 LYS 312 HD2 -0.33 -0.04 -0.16 -0.04 1.69 1.11 2gbwA1 LYS 312 HD3 -0.15 0.00 -0.15 -0.04 1.68 1.34 2gbwA1 LYS 312 HE2 0.16 -0.08 -0.12 -0.04 2.99 2.91 2gbwA1 LYS 312 HE3 0.47 -0.05 -0.08 -0.04 2.99 3.28 2gbwA1 ILE 313 H -0.33 0.58 0.41 -0.55 8.25 8.36 2gbwA1 ILE 313 HA -0.55 0.23 0.95 -0.75 4.18 4.06 2gbwA1 ILE 313 HB -0.37 -0.04 0.18 -0.04 1.89 1.63 2gbwA1 ILE 313 HG12 -0.13 0.01 -0.01 -0.04 1.49 1.32 2gbwA1 ILE 313 HG13 0.06 -0.08 -0.31 -0.04 1.21 0.85 2gbwA1 ILE 313 HG23 -0.48 0.04 -0.01 -0.04 0.93 0.44 2gbwA1 ILE 313 HD13 0.15 0.04 -0.14 -0.04 0.88 0.89 2gbwA1 TRP 314 H -0.22 0.65 0.21 -0.55 7.97 8.07 2gbwA1 TRP 314 HA -0.03 0.09 0.71 -0.75 4.62 4.64 2gbwA1 TRP 314 HB2 0.18 -0.01 0.21 -0.04 3.23 3.58 2gbwA1 TRP 314 HB3 0.14 -0.03 -0.01 -0.04 3.23 3.29 2gbwA1 TRP 314 HD1 0.15 -0.03 -0.12 -0.04 7.22 7.18 2gbwA1 TRP 314 HE1 -0.06 0.04 -0.35 -0.04 10.20 9.79 2gbwA1 TRP 314 HE3 0.06 0.02 -0.15 -0.04 7.59 7.47 2gbwA1 TRP 314 HZ2 -0.87 0.02 -0.20 -0.04 7.44 6.35 2gbwA1 TRP 314 HZ3 0.07 0.01 -0.15 -0.04 7.13 7.01 2gbwA1 TRP 314 HH2 -0.16 0.01 -0.15 -0.04 7.19 6.85 2gbwA1 HIS 315 H -0.04 0.70 0.22 -0.55 8.41 8.74 2gbwA1 HIS 315 HA -0.15 0.09 0.65 -0.75 4.63 4.46 2gbwA1 HIS 315 HB2 -0.26 -0.05 0.23 -0.04 3.26 3.14 2gbwA1 HIS 315 HB3 -0.39 0.17 0.03 -0.04 3.20 2.96 2gbwA1 HIS 315 HD2 -0.20 -0.08 -0.05 -0.04 6.97 6.60 2gbwA1 HIS 315 HE1 -1.57 -0.02 0.05 -0.04 7.75 6.17 2gbwA1 PRO 316 HA 0.09 0.16 0.61 -0.51 4.44 4.78 2gbwA1 PRO 316 HB2 0.09 -0.07 -0.00 -0.04 2.28 2.26 2gbwA1 PRO 316 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 2gbwA1 PRO 316 HG2 -0.56 -0.10 0.12 -0.04 2.03 1.44 2gbwA1 PRO 316 HG3 -1.48 0.02 0.11 -0.04 2.03 0.63 2gbwA1 PRO 316 HD2 -0.34 0.02 0.35 -0.04 3.68 3.67 2gbwA1 PRO 316 HD3 -0.36 0.28 0.30 -0.04 3.65 3.83 2gbwA1 ARG 317 H 0.01 0.76 0.20 -0.55 8.46 8.88 2gbwA1 ARG 317 HA -0.08 0.09 0.55 -0.75 4.34 4.15 2gbwA1 ARG 317 HB2 -0.01 -0.05 -0.08 -0.04 1.90 1.72 2gbwA1 ARG 317 HB3 -0.04 -0.04 0.08 -0.04 1.80 1.75 2gbwA1 ARG 317 HG2 -0.13 0.11 -0.13 -0.04 1.67 1.47 2gbwA1 ARG 317 HG3 -0.04 0.01 -0.41 -0.04 1.67 1.19 2gbwA1 ARG 317 HD2 0.02 -0.00 -0.29 -0.04 3.22 2.91 2gbwA1 ARG 317 HD3 0.00 -0.04 -0.11 -0.04 3.22 3.03 2gbwA1 GLY 318 H -0.11 0.09 -0.09 -0.55 8.43 7.77 2gbwA1 GLY 318 HA2 -1.08 0.03 0.35 -0.51 4.01 2.80 2gbwA1 GLY 318 HA3 -0.45 0.15 0.79 -0.51 4.01 3.99 2gbwA1 PRO 319 HA -0.09 0.04 0.36 -0.51 4.44 4.24 2gbwA1 PRO 319 HB2 -0.30 0.18 -0.18 -0.04 2.28 1.94 2gbwA1 PRO 319 HB3 -0.12 -0.03 -0.09 -0.04 2.02 1.74 2gbwA1 PRO 319 HG2 -1.46 0.09 -0.00 -0.04 2.03 0.62 2gbwA1 PRO 319 HG3 -0.52 -0.04 -0.05 -0.04 2.03 1.39 2gbwA1 PRO 319 HD2 -0.72 0.12 0.21 -0.04 3.68 3.26 2gbwA1 PRO 319 HD3 -1.05 0.08 0.15 -0.04 3.65 2.78 2gbwA1 HIS 320 H -0.36 0.08 -0.45 -0.55 8.41 7.13 2gbwA1 HIS 320 HA -0.15 0.20 0.64 -0.75 4.63 4.56 2gbwA1 HIS 320 HB2 -0.15 -0.00 -0.07 -0.04 3.26 2.99 2gbwA1 HIS 320 HB3 -0.46 -0.01 0.02 -0.04 3.20 2.70 2gbwA1 HIS 320 HD2 -0.37 0.31 -0.40 -0.04 6.97 6.46 2gbwA1 HIS 320 HE1 -1.22 -0.06 -0.02 -0.04 7.75 6.42 2gbwA1 GLU 321 H -0.02 0.27 -0.23 -0.55 8.60 8.08 2gbwA1 GLU 321 HA 0.11 0.07 0.80 -0.75 4.29 4.51 2gbwA1 GLU 321 HB2 0.08 -0.03 -0.23 -0.04 2.09 1.87 2gbwA1 GLU 321 HB3 0.01 0.14 0.02 -0.04 1.99 2.12 2gbwA1 GLU 321 HG2 0.07 0.06 -0.05 -0.04 2.34 2.38 2gbwA1 GLU 321 HG3 0.09 -0.03 -0.03 -0.04 2.34 2.33 2gbwA1 ILE 322 H 0.11 0.55 0.39 -0.55 8.25 8.75 2gbwA1 ILE 322 HA 0.10 0.20 0.67 -0.75 4.18 4.40 2gbwA1 ILE 322 HB 0.24 0.04 -0.18 -0.04 1.89 1.95 2gbwA1 ILE 322 HG12 0.15 0.07 -0.06 -0.04 1.49 1.61 2gbwA1 ILE 322 HG13 0.22 -0.10 -0.28 -0.04 1.21 1.02 2gbwA1 ILE 322 HG23 0.25 0.02 -0.34 -0.04 0.93 0.81 2gbwA1 ILE 322 HD13 0.28 -0.01 -0.21 -0.04 0.88 0.90 2gbwA1 GLU 323 H 0.11 0.74 0.23 -0.55 8.60 9.14 2gbwA1 GLU 323 HA 0.20 0.26 0.95 -0.75 4.29 4.94 2gbwA1 GLU 323 HB2 0.10 -0.03 -0.00 -0.04 2.09 2.12 2gbwA1 GLU 323 HB3 0.11 0.01 0.14 -0.04 1.99 2.20 2gbwA1 GLU 323 HG2 0.67 0.01 -0.24 -0.04 2.34 2.74 2gbwA1 GLU 323 HG3 0.28 0.00 -0.11 -0.04 2.34 2.48 2gbwA1 VAL 324 H 0.26 0.65 0.27 -0.55 8.24 8.88 2gbwA1 VAL 324 HA 0.21 0.23 0.83 -0.75 4.13 4.64 2gbwA1 VAL 324 HB 0.23 -0.07 0.06 -0.04 2.12 2.29 2gbwA1 VAL 324 HG13 0.08 0.01 -0.20 -0.04 0.97 0.82 2gbwA1 VAL 324 HG23 0.43 -0.00 -0.14 -0.04 0.95 1.20 2gbwA1 TRP 325 H 0.17 0.55 0.43 -0.55 7.97 8.56 2gbwA1 TRP 325 HA -0.05 0.43 1.10 -0.75 4.62 5.34 2gbwA1 TRP 325 HB2 0.04 -0.06 0.25 -0.04 3.23 3.42 2gbwA1 TRP 325 HB3 -0.07 -0.00 0.06 -0.04 3.23 3.18 2gbwA1 TRP 325 HD1 0.15 -0.10 -0.80 -0.04 7.22 6.42 2gbwA1 TRP 325 HE1 0.22 -0.04 -0.11 -0.04 10.20 10.23 2gbwA1 TRP 325 HE3 0.26 -0.03 0.01 -0.04 7.59 7.79 2gbwA1 TRP 325 HZ2 0.13 -0.03 -0.07 -0.04 7.44 7.43 2gbwA1 TRP 325 HZ3 0.15 0.09 0.13 -0.04 7.13 7.46 2gbwA1 TRP 325 HH2 -0.00 0.22 0.04 -0.04 7.19 7.40 2gbwA1 THR 326 H -0.11 0.61 0.30 -0.55 8.28 8.53 2gbwA1 THR 326 HA 0.04 0.29 1.13 -0.75 4.39 5.09 2gbwA1 THR 326 HB -0.02 -0.14 0.18 -0.04 4.32 4.30 2gbwA1 THR 326 HG23 0.08 0.02 -0.13 -0.04 1.22 1.15 2gbwA1 TYR 327 H 0.33 0.64 0.33 -0.55 8.29 9.04 2gbwA1 TYR 327 HA 0.00 0.21 0.87 -0.75 4.56 4.89 2gbwA1 TYR 327 HB2 0.09 -0.03 -0.04 -0.04 3.06 3.03 2gbwA1 TYR 327 HB3 -0.09 0.06 0.09 -0.04 2.98 3.00 2gbwA1 TYR 327 HD2 0.11 0.09 -0.27 -0.04 7.15 7.04 2gbwA1 TYR 327 HE2 0.21 0.00 -0.09 -0.04 6.85 6.94 2gbwA1 THR 328 H 0.07 0.47 0.31 -0.55 8.28 8.58 2gbwA1 THR 328 HA 0.04 0.28 0.95 -0.75 4.39 4.90 2gbwA1 THR 328 HB -0.06 -0.08 0.13 -0.04 4.32 4.27 2gbwA1 THR 328 HG23 -0.11 0.02 -0.15 -0.04 1.22 0.94 2gbwA1 ILE 329 H -0.02 0.60 0.10 -0.55 8.25 8.38 2gbwA1 ILE 329 HA -0.26 0.30 0.96 -0.75 4.18 4.43 2gbwA1 ILE 329 HB -0.08 -0.04 -0.19 -0.04 1.89 1.53 2gbwA1 ILE 329 HG12 -0.09 -0.02 -0.23 -0.04 1.49 1.11 2gbwA1 ILE 329 HG13 -0.22 0.09 -0.10 -0.04 1.21 0.94 2gbwA1 ILE 329 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 2gbwA1 ILE 329 HD13 -0.03 -0.02 -0.19 -0.04 0.88 0.60 2gbwA1 VAL 330 H -0.28 0.58 0.26 -0.55 8.24 8.26 2gbwA1 VAL 330 HA -0.39 0.21 0.88 -0.75 4.13 4.06 2gbwA1 VAL 330 HB -0.33 0.03 -0.01 -0.04 2.12 1.77 2gbwA1 VAL 330 HG13 -0.27 -0.01 -0.24 -0.04 0.97 0.41 2gbwA1 VAL 330 HG23 -0.24 -0.00 -0.26 -0.04 0.95 0.41 2gbwA1 PRO 331 HA -0.07 0.33 0.77 -0.51 4.44 4.97 2gbwA1 PRO 331 HB2 -0.61 -0.16 -0.01 -0.04 2.28 1.46 2gbwA1 PRO 331 HB3 0.08 0.11 0.07 -0.04 2.02 2.24 2gbwA1 PRO 331 HG2 -0.53 -0.02 0.04 -0.04 2.03 1.49 2gbwA1 PRO 331 HG3 0.03 0.09 0.03 -0.04 2.03 2.15 2gbwA1 PRO 331 HD2 -0.52 0.04 0.15 -0.04 3.68 3.30 2gbwA1 PRO 331 HD3 -0.68 0.18 0.18 -0.04 3.65 3.28 2gbwA1 ARG 332 H -0.06 0.55 0.08 -0.55 8.46 8.48 2gbwA1 ARG 332 HA -0.13 0.03 0.26 -0.75 4.34 3.76 2gbwA1 ARG 332 HB2 -0.01 0.13 -0.02 -0.04 1.90 1.96 2gbwA1 ARG 332 HB3 -0.04 -0.05 -0.05 -0.04 1.80 1.62 2gbwA1 ARG 332 HG2 -0.15 -0.10 -0.14 -0.04 1.67 1.24 2gbwA1 ARG 332 HG3 -0.10 0.01 -0.32 -0.04 1.67 1.22 2gbwA1 ARG 332 HD2 -0.02 0.23 0.02 -0.04 3.22 3.41 2gbwA1 ARG 332 HD3 -0.04 -0.09 -0.04 -0.04 3.22 3.00 2gbwA1 ASP 333 H 0.06 0.05 -0.33 -0.55 8.40 7.62 2gbwA1 ASP 333 HA 0.06 0.16 0.44 -0.75 4.63 4.54 2gbwA1 ASP 333 HB2 0.42 -0.05 -0.03 -0.04 2.71 3.00 2gbwA1 ASP 333 HB3 0.28 -0.01 0.04 -0.04 2.70 2.97 2gbwA1 ALA 334 H -0.24 0.34 -0.46 -0.55 8.40 7.49 2gbwA1 ALA 334 HA -0.08 -0.02 0.43 -0.75 4.34 3.92 2gbwA1 ALA 334 HB3 -0.39 -0.01 -0.01 -0.04 1.41 0.95 2gbwA1 ASP 335 H 0.04 0.01 0.15 -0.55 8.40 8.05 2gbwA1 ASP 335 HA 0.01 0.25 0.42 -0.75 4.63 4.56 2gbwA1 ASP 335 HB2 0.03 -0.23 0.12 -0.04 2.71 2.59 2gbwA1 ASP 335 HB3 0.02 -0.04 0.10 -0.04 2.70 2.73 2gbwA1 PRO 336 HA -0.05 0.15 0.45 -0.51 4.44 4.48 2gbwA1 PRO 336 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.23 2gbwA1 PRO 336 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 2gbwA1 PRO 336 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2gbwA1 PRO 336 HG3 -0.03 0.13 0.10 -0.04 2.03 2.19 2gbwA1 PRO 336 HD2 -0.00 0.03 0.22 -0.04 3.68 3.90 2gbwA1 PRO 336 HD3 -0.01 0.27 0.21 -0.04 3.65 4.08 2gbwA1 ALA 337 H -0.01 0.13 -0.21 -0.55 8.40 7.77 2gbwA1 ALA 337 HA -0.02 0.12 0.40 -0.75 4.34 4.09 2gbwA1 ALA 337 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 2gbwA1 THR 338 H -0.01 0.11 -0.27 -0.55 8.28 7.56 2gbwA1 THR 338 HA 0.01 -0.03 0.46 -0.75 4.39 4.08 2gbwA1 THR 338 HB -0.03 0.14 0.06 -0.04 4.32 4.45 2gbwA1 THR 338 HG23 0.03 0.01 -0.24 -0.04 1.22 0.98 2gbwA1 LYS 339 H -0.09 0.59 -0.18 -0.55 8.42 8.18 2gbwA1 LYS 339 HA -0.20 0.03 0.36 -0.75 4.32 3.76 2gbwA1 LYS 339 HB2 -0.10 0.07 0.09 -0.04 1.87 1.89 2gbwA1 LYS 339 HB3 -0.14 0.00 -0.07 -0.04 1.79 1.54 2gbwA1 LYS 339 HG2 -0.21 -0.02 -0.11 -0.04 1.46 1.08 2gbwA1 LYS 339 HG3 -0.14 0.05 -0.24 -0.04 1.46 1.08 2gbwA1 LYS 339 HD2 -0.10 -0.07 -0.16 -0.04 1.69 1.33 2gbwA1 LYS 339 HD3 -0.14 -0.05 -0.12 -0.04 1.68 1.33 2gbwA1 LYS 339 HE2 -0.17 0.08 -0.15 -0.04 2.99 2.70 2gbwA1 LYS 339 HE3 -0.12 0.28 -0.16 -0.04 2.99 2.95 2gbwA1 SER 340 H -0.07 0.57 -0.16 -0.55 8.46 8.26 2gbwA1 SER 340 HA -0.07 0.04 0.41 -0.75 4.49 4.12 2gbwA1 SER 340 HB2 -0.04 0.05 0.15 -0.04 3.95 4.07 2gbwA1 SER 340 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.82 2gbwA1 MET 341 H -0.05 0.44 -0.18 -0.55 8.47 8.13 2gbwA1 MET 341 HA -0.05 0.03 0.55 -0.75 4.52 4.29 2gbwA1 MET 341 HB2 -0.01 0.03 0.13 -0.04 2.15 2.27 2gbwA1 MET 341 HB3 -0.00 0.01 0.16 -0.04 2.03 2.16 2gbwA1 MET 341 HG2 0.04 -0.15 -0.07 -0.04 2.63 2.41 2gbwA1 MET 341 HG3 -0.01 0.08 -0.06 -0.04 2.56 2.52 2gbwA1 MET 341 HE3 0.01 -0.02 0.00 -0.04 2.10 2.06 2gbwA1 ILE 342 H -0.11 0.70 0.00 -0.55 8.25 8.29 2gbwA1 ILE 342 HA -0.15 -0.01 0.51 -0.75 4.18 3.78 2gbwA1 ILE 342 HB -0.26 0.14 0.18 -0.04 1.89 1.91 2gbwA1 ILE 342 HG12 -0.59 -0.01 0.07 -0.04 1.49 0.92 2gbwA1 ILE 342 HG13 -0.19 -0.03 0.10 -0.04 1.21 1.05 2gbwA1 ILE 342 HG23 -0.31 0.02 -0.05 -0.04 0.93 0.56 2gbwA1 ILE 342 HD13 -0.73 -0.02 -0.03 -0.04 0.88 0.07 2gbwA1 GLN 343 H -0.12 0.45 -0.27 -0.55 8.47 7.99 2gbwA1 GLN 343 HA -0.08 0.03 0.34 -0.75 4.36 3.89 2gbwA1 GLN 343 HB2 -0.10 0.07 0.08 -0.04 2.15 2.16 2gbwA1 GLN 343 HB3 -0.08 0.12 0.16 -0.04 2.02 2.18 2gbwA1 GLN 343 HG2 -0.05 -0.04 -0.23 -0.04 2.40 2.04 2gbwA1 GLN 343 HG3 -0.05 -0.03 -0.01 -0.04 2.39 2.26 2gbwA1 GLN 343 HE21 -0.06 0.11 -0.10 -0.04 6.97 6.88 2gbwA1 GLN 343 HE22 -0.05 -0.00 -0.12 -0.04 7.69 7.48 2gbwA1 ARG 344 H -0.08 0.55 -0.03 -0.55 8.46 8.35 2gbwA1 ARG 344 HA -0.05 0.00 0.55 -0.75 4.34 4.09 2gbwA1 ARG 344 HB2 -0.06 0.09 0.21 -0.04 1.90 2.10 2gbwA1 ARG 344 HB3 -0.05 -0.06 0.02 -0.04 1.80 1.67 2gbwA1 ARG 344 HG2 -0.04 -0.04 0.07 -0.04 1.67 1.62 2gbwA1 ARG 344 HG3 -0.05 0.15 0.10 -0.04 1.67 1.84 2gbwA1 ARG 344 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.14 2gbwA1 ARG 344 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 2gbwA1 GLU 345 H -0.18 0.60 -0.08 -0.55 8.60 8.40 2gbwA1 GLU 345 HA -0.12 -0.00 0.57 -0.75 4.29 3.98 2gbwA1 GLU 345 HB2 -0.86 0.14 0.20 -0.04 2.09 1.53 2gbwA1 GLU 345 HB3 -0.63 -0.05 0.07 -0.04 1.99 1.34 2gbwA1 GLU 345 HG2 -0.15 0.09 0.14 -0.04 2.34 2.38 2gbwA1 GLU 345 HG3 -0.20 0.12 0.09 -0.04 2.34 2.31 2gbwA1 ALA 346 H -0.15 0.71 0.02 -0.55 8.40 8.43 2gbwA1 ALA 346 HA 0.14 0.01 0.42 -0.75 4.34 4.16 2gbwA1 ALA 346 HB3 0.04 0.04 0.02 -0.04 1.41 1.48 2gbwA1 ILE 347 H -0.01 0.57 -0.22 -0.55 8.25 8.05 2gbwA1 ILE 347 HA 0.06 -0.00 0.48 -0.75 4.18 3.97 2gbwA1 ILE 347 HB -0.01 0.13 0.14 -0.04 1.89 2.11 2gbwA1 ILE 347 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.35 2gbwA1 ILE 347 HG13 -0.00 0.16 0.04 -0.04 1.21 1.37 2gbwA1 ILE 347 HG23 -0.00 -0.04 -0.07 -0.04 0.93 0.78 2gbwA1 ILE 347 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2gbwA1 ARG 348 H -0.01 0.52 -0.16 -0.55 8.46 8.26 2gbwA1 ARG 348 HA -0.00 0.04 0.33 -0.75 4.34 3.95 2gbwA1 ARG 348 HB2 -0.02 0.09 0.19 -0.04 1.90 2.11 2gbwA1 ARG 348 HB3 -0.02 0.07 0.18 -0.04 1.80 1.99 2gbwA1 ARG 348 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 2gbwA1 ARG 348 HG3 -0.01 -0.01 0.11 -0.04 1.67 1.72 2gbwA1 ARG 348 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 2gbwA1 ARG 348 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 2gbwA1 THR 349 H 0.06 0.40 -0.36 -0.55 8.28 7.83 2gbwA1 THR 349 HA -0.08 -0.05 0.79 -0.75 4.39 4.30 2gbwA1 THR 349 HB 0.09 -0.10 0.04 -0.04 4.32 4.30 2gbwA1 THR 349 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 2gbwA1 PHE 350 H 0.19 0.55 0.03 -0.55 8.34 8.56 2gbwA1 PHE 350 HA 0.13 -0.01 0.90 -0.75 4.62 4.88 2gbwA1 PHE 350 HB2 0.15 0.16 0.09 -0.04 3.15 3.50 2gbwA1 PHE 350 HB3 0.20 -0.01 0.11 -0.04 3.06 3.32 2gbwA1 PHE 350 HD2 0.26 0.04 -0.08 -0.04 7.28 7.45 2gbwA1 PHE 350 HE2 0.12 0.02 -0.10 -0.04 7.38 7.37 2gbwA1 PHE 350 HZ -0.06 0.02 -0.10 -0.04 7.32 7.13 2gbwA1 GLY 351 H 0.08 0.46 0.04 -0.55 8.43 8.47 2gbwA1 GLY 351 HA2 0.09 0.14 0.48 -0.51 4.01 4.21 2gbwA1 GLY 351 HA3 0.05 0.02 0.39 -0.51 4.01 3.97 2gbwA1 THR 352 H 0.03 0.14 0.12 -0.55 8.28 8.03 2gbwA1 THR 352 HA 0.07 0.11 0.30 -0.75 4.39 4.12 2gbwA1 THR 352 HB 0.01 0.00 0.07 -0.04 4.32 4.36 2gbwA1 THR 352 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 2gbwA1 ALA 353 H 0.02 0.05 -0.30 -0.55 8.40 7.61 2gbwA1 ALA 353 HA 0.01 0.22 0.78 -0.75 4.34 4.60 2gbwA1 ALA 353 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2gbwA1 GLY 354 H 0.02 0.45 -0.57 -0.55 8.43 7.78 2gbwA1 GLY 354 HA2 -0.03 0.20 -0.14 -0.51 4.01 3.53 2gbwA1 GLY 354 HA3 -0.06 -0.00 -0.15 -0.51 4.01 3.29 2gbwA1 THR 355 H -0.06 0.68 0.48 -0.55 8.28 8.82 2gbwA1 THR 355 HA -0.04 0.08 0.55 -0.75 4.39 4.23 2gbwA1 THR 355 HB -0.03 -0.06 0.11 -0.04 4.32 4.30 2gbwA1 THR 355 HG23 -0.02 0.05 0.12 -0.04 1.22 1.33 2gbwA1 LEU 356 H -0.32 0.46 0.07 -0.55 8.37 8.04 2gbwA1 LEU 356 HA -0.13 0.14 0.89 -0.75 4.35 4.50 2gbwA1 LEU 356 HB2 -1.12 0.08 0.09 -0.04 1.64 0.65 2gbwA1 LEU 356 HB3 -0.97 -0.04 -0.08 -0.04 1.64 0.51 2gbwA1 LEU 356 HG -0.34 -0.01 0.04 -0.04 1.64 1.29 2gbwA1 LEU 356 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.66 2gbwA1 LEU 356 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.57 2gbwA1 GLU 357 H -0.53 0.53 0.17 -0.55 8.60 8.23 2gbwA1 GLU 357 HA 0.08 -0.02 0.19 -0.75 4.29 3.79 2gbwA1 GLU 357 HB2 0.04 -0.04 0.16 -0.04 2.09 2.21 2gbwA1 GLU 357 HB3 0.02 0.10 -0.01 -0.04 1.99 2.05 2gbwA1 GLU 357 HG2 0.26 0.17 -0.12 -0.04 2.34 2.61 2gbwA1 GLU 357 HG3 0.19 -0.05 -0.22 -0.04 2.34 2.22 2gbwA1 SER 358 H -0.02 0.53 -0.39 -0.55 8.46 8.03 2gbwA1 SER 358 HA 0.06 0.02 0.38 -0.75 4.49 4.19 2gbwA1 SER 358 HB2 0.01 0.13 -0.05 -0.04 3.95 4.00 2gbwA1 SER 358 HB3 0.02 -0.09 -0.00 -0.04 3.93 3.82 2gbwA1 ASP 359 H 0.08 0.47 -0.41 -0.55 8.40 7.99 2gbwA1 ASP 359 HA 0.04 0.04 0.52 -0.75 4.63 4.47 2gbwA1 ASP 359 HB2 0.20 0.09 -0.04 -0.04 2.71 2.91 2gbwA1 ASP 359 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.61 2gbwA1 ASP 360 H 0.14 0.55 -0.31 -0.55 8.40 8.23 2gbwA1 ASP 360 HA 0.07 0.08 0.50 -0.75 4.63 4.52 2gbwA1 ASP 360 HB2 0.23 0.20 0.04 -0.04 2.71 3.14 2gbwA1 ASP 360 HB3 0.13 -0.07 -0.02 -0.04 2.70 2.70 2gbwA1 GLY 361 H 0.07 0.36 -0.21 -0.55 8.43 8.10 2gbwA1 GLY 361 HA2 0.07 0.05 0.23 -0.51 4.01 3.85 2gbwA1 GLY 361 HA3 0.06 0.12 0.28 -0.51 4.01 3.97 2gbwA1 GLU 362 H 0.03 0.25 -0.16 -0.55 8.60 8.17 2gbwA1 GLU 362 HA 0.03 0.04 0.49 -0.75 4.29 4.09 2gbwA1 GLU 362 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 2gbwA1 GLU 362 HB3 0.02 0.08 0.05 -0.04 1.99 2.10 2gbwA1 GLU 362 HG2 0.02 0.00 -0.14 -0.04 2.34 2.19 2gbwA1 GLU 362 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 2gbwA1 ASN 363 H 0.02 0.20 -0.26 -0.55 8.53 7.94 2gbwA1 ASN 363 HA 0.01 0.03 0.38 -0.75 4.76 4.43 2gbwA1 ASN 363 HB2 -0.00 0.17 0.09 -0.04 2.88 3.10 2gbwA1 ASN 363 HB3 -0.03 -0.01 -0.01 -0.04 2.79 2.70 2gbwA1 ASN 363 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 2gbwA1 ASN 363 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 2gbwA1 MET 364 H -0.00 0.40 -0.39 -0.55 8.47 7.94 2gbwA1 MET 364 HA -0.11 0.04 0.30 -0.75 4.52 4.00 2gbwA1 MET 364 HB2 -0.00 0.14 0.06 -0.04 2.15 2.31 2gbwA1 MET 364 HB3 -0.09 -0.04 -0.09 -0.04 2.03 1.77 2gbwA1 MET 364 HG2 -0.01 0.26 -0.04 -0.04 2.63 2.80 2gbwA1 MET 364 HG3 -0.03 -0.01 -0.13 -0.04 2.56 2.35 2gbwA1 MET 364 HE3 -0.10 0.02 -0.28 -0.04 2.10 1.70 2gbwA1 SER 365 H 0.02 0.45 0.00 -0.55 8.46 8.39 2gbwA1 SER 365 HA 0.10 0.00 0.33 -0.75 4.49 4.17 2gbwA1 SER 365 HB2 0.11 0.00 0.16 -0.04 3.95 4.18 2gbwA1 SER 365 HB3 0.07 0.00 0.03 -0.04 3.93 3.99 2gbwA1 SER 366 H 0.03 0.78 -0.06 -0.55 8.46 8.67 2gbwA1 SER 366 HA 0.07 -0.00 0.34 -0.75 4.49 4.14 2gbwA1 SER 366 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 2gbwA1 SER 366 HB3 0.02 0.10 0.11 -0.04 3.93 4.12 2gbwA1 ALA 367 H 0.01 0.38 -0.23 -0.55 8.40 8.01 2gbwA1 ALA 367 HA 0.06 -0.00 0.28 -0.75 4.34 3.93 2gbwA1 ALA 367 HB3 0.05 0.02 0.08 -0.04 1.41 1.53 2gbwA1 THR 368 H 0.02 0.23 -0.50 -0.55 8.28 7.49 2gbwA1 THR 368 HA 0.13 0.13 0.85 -0.75 4.39 4.74 2gbwA1 THR 368 HB 0.09 0.18 0.32 -0.04 4.32 4.88 2gbwA1 THR 368 HG23 -0.01 0.06 -0.02 -0.04 1.22 1.21 2gbwA1 TYR 369 H 0.22 0.68 0.25 -0.55 8.29 8.88 2gbwA1 TYR 369 HA 0.11 0.07 0.18 -0.75 4.56 4.16 2gbwA1 TYR 369 HB2 0.03 0.10 0.15 -0.04 3.06 3.30 2gbwA1 TYR 369 HB3 0.01 -0.06 0.06 -0.04 2.98 2.94 2gbwA1 TYR 369 HD2 0.12 0.06 0.12 -0.04 7.15 7.40 2gbwA1 TYR 369 HE2 0.12 0.06 -0.00 -0.04 6.85 6.99 2gbwA1 ILE 370 H 0.01 0.54 -0.21 -0.55 8.25 8.04 2gbwA1 ILE 370 HA -0.08 -0.01 0.48 -0.75 4.18 3.82 2gbwA1 ILE 370 HB -0.02 0.10 0.10 -0.04 1.89 2.03 2gbwA1 ILE 370 HG12 -0.05 -0.00 -0.01 -0.04 1.49 1.39 2gbwA1 ILE 370 HG13 -0.09 -0.07 0.05 -0.04 1.21 1.06 2gbwA1 ILE 370 HG23 -0.05 0.02 -0.21 -0.04 0.93 0.65 2gbwA1 ILE 370 HD13 -0.04 -0.01 0.05 -0.04 0.88 0.83 2gbwA1 ASN 371 H -0.33 0.50 -0.48 -0.55 8.53 7.67 2gbwA1 ASN 371 HA -0.41 0.03 0.41 -0.75 4.76 4.04 2gbwA1 ASN 371 HB2 -0.41 0.24 0.00 -0.04 2.88 2.67 2gbwA1 ASN 371 HB3 -0.51 -0.10 0.03 -0.04 2.79 2.16 2gbwA1 ASN 371 HD21 0.07 -0.01 0.05 -0.04 7.03 7.10 2gbwA1 ASN 371 HD22 0.11 0.19 0.09 -0.04 7.74 8.09 2gbwA1 ARG 372 H -0.80 0.52 -0.41 -0.55 8.46 7.21 2gbwA1 ARG 372 HA -0.98 0.03 0.54 -0.75 4.34 3.17 2gbwA1 ARG 372 HB2 -0.19 0.04 0.13 -0.04 1.90 1.84 2gbwA1 ARG 372 HB3 -0.20 0.04 0.05 -0.04 1.80 1.65 2gbwA1 ARG 372 HG2 -0.04 -0.06 -0.15 -0.04 1.67 1.38 2gbwA1 ARG 372 HG3 0.07 -0.03 0.09 -0.04 1.67 1.76 2gbwA1 ARG 372 HD2 0.10 -0.04 0.01 -0.04 3.22 3.24 2gbwA1 ARG 372 HD3 0.21 0.01 0.03 -0.04 3.22 3.43 2gbwA1 GLY 373 H -0.33 0.31 -0.30 -0.55 8.43 7.57 2gbwA1 GLY 373 HA2 -0.12 0.09 0.65 -0.51 4.01 4.12 2gbwA1 GLY 373 HA3 -0.14 -0.01 0.29 -0.51 4.01 3.64 2gbwA1 VAL 374 H -0.07 0.16 0.17 -0.55 8.24 7.95 2gbwA1 VAL 374 HA -0.07 0.15 0.19 -0.75 4.13 3.64 2gbwA1 VAL 374 HB -0.01 0.05 0.12 -0.04 2.12 2.25 2gbwA1 VAL 374 HG13 -0.02 0.00 0.02 -0.04 0.97 0.93 2gbwA1 VAL 374 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 2gbwA1 ILE 375 H -0.06 0.05 -0.10 -0.55 8.25 7.59 2gbwA1 ILE 375 HA -0.04 0.12 0.36 -0.75 4.18 3.87 2gbwA1 ILE 375 HB -0.05 -0.03 0.07 -0.04 1.89 1.84 2gbwA1 ILE 375 HG12 -0.03 -0.09 0.05 -0.04 1.49 1.38 2gbwA1 ILE 375 HG13 -0.03 0.03 0.02 -0.04 1.21 1.20 2gbwA1 ILE 375 HG23 -0.04 0.02 -0.06 -0.04 0.93 0.81 2gbwA1 ILE 375 HD13 -0.02 0.02 -0.03 -0.04 0.88 0.81 2gbwA1 THR 376 H -0.09 0.01 -0.30 -0.55 8.28 7.35 2gbwA1 THR 376 HA -0.08 0.05 0.30 -0.75 4.39 3.90 2gbwA1 THR 376 HB -0.17 0.16 0.12 -0.04 4.32 4.38 2gbwA1 THR 376 HG23 -0.11 0.01 -0.22 -0.04 1.22 0.85 2gbwA1 ARG 377 H -0.15 0.51 -0.16 -0.55 8.46 8.10 2gbwA1 ARG 377 HA -0.12 0.04 0.21 -0.75 4.34 3.72 2gbwA1 ARG 377 HB2 -0.07 -0.13 0.01 -0.04 1.90 1.67 2gbwA1 ARG 377 HB3 -0.34 0.10 0.08 -0.04 1.80 1.60 2gbwA1 ARG 377 HG2 -0.17 0.13 -0.08 -0.04 1.67 1.52 2gbwA1 ARG 377 HG3 -0.05 -0.01 -0.13 -0.04 1.67 1.45 2gbwA1 ARG 377 HD2 0.16 -0.15 -0.07 -0.04 3.22 3.12 2gbwA1 ARG 377 HD3 -0.39 0.25 -0.06 -0.04 3.22 2.98 2gbwA1 ASN 378 H -0.06 0.30 -0.51 -0.55 8.53 7.70 2gbwA1 ASN 378 HA -0.03 0.07 0.69 -0.75 4.76 4.74 2gbwA1 ASN 378 HB2 -0.03 0.10 0.13 -0.04 2.88 3.04 2gbwA1 ASN 378 HB3 -0.02 -0.05 0.17 -0.04 2.79 2.84 2gbwA1 ASN 378 HD21 0.01 -0.11 -0.02 -0.04 7.03 6.86 2gbwA1 ASN 378 HD22 -0.02 0.59 0.11 -0.04 7.74 8.38 2gbwA1 GLY 379 H -0.07 0.35 -0.37 -0.55 8.43 7.80 2gbwA1 GLY 379 HA2 -0.06 0.07 0.68 -0.51 4.01 4.20 2gbwA1 GLY 379 HA3 -0.07 0.05 0.39 -0.51 4.01 3.87 2gbwA1 ARG 380 H -0.08 0.20 0.22 -0.55 8.46 8.25 2gbwA1 ARG 380 HA -0.13 0.13 1.08 -0.75 4.34 4.67 2gbwA1 ARG 380 HB2 -0.08 -0.06 -0.02 -0.04 1.90 1.69 2gbwA1 ARG 380 HB3 -0.11 0.05 0.08 -0.04 1.80 1.77 2gbwA1 ARG 380 HG2 -0.08 0.09 -0.21 -0.04 1.67 1.43 2gbwA1 ARG 380 HG3 -0.06 -0.04 -0.35 -0.04 1.67 1.17 2gbwA1 ARG 380 HD2 -0.05 0.04 -0.11 -0.04 3.22 3.06 2gbwA1 ARG 380 HD3 -0.06 -0.05 -0.10 -0.04 3.22 2.97 2gbwA1 MET 381 H -0.18 0.68 0.37 -0.55 8.47 8.80 2gbwA1 MET 381 HA -0.12 0.15 0.86 -0.75 4.52 4.65 2gbwA1 MET 381 HB2 -0.30 -0.03 0.02 -0.04 2.15 1.80 2gbwA1 MET 381 HB3 -0.18 0.03 -0.02 -0.04 2.03 1.82 2gbwA1 MET 381 HG2 -0.15 0.05 -0.09 -0.04 2.63 2.40 2gbwA1 MET 381 HG3 -0.26 -0.04 -0.31 -0.04 2.56 1.91 2gbwA1 MET 381 HE3 -1.10 0.00 -0.19 -0.04 2.10 0.78 2gbwA1 ASN 382 H -0.10 0.19 0.18 -0.55 8.53 8.25 2gbwA1 ASN 382 HA -0.10 0.23 0.91 -0.75 4.76 5.04 2gbwA1 ASN 382 HB2 -0.08 0.04 0.01 -0.04 2.88 2.81 2gbwA1 ASN 382 HB3 -0.08 -0.02 0.15 -0.04 2.79 2.80 2gbwA1 ASN 382 HD21 -0.07 0.01 0.01 -0.04 7.03 6.93 2gbwA1 ASN 382 HD22 -0.07 0.03 -0.00 -0.04 7.74 7.66 2gbwA1 SER 383 H -0.09 0.73 0.20 -0.55 8.46 8.75 2gbwA1 SER 383 HA -0.19 0.08 0.62 -0.75 4.49 4.24 2gbwA1 SER 383 HB2 -0.11 -0.07 0.11 -0.04 3.95 3.84 2gbwA1 SER 383 HB3 -0.03 0.02 -0.16 -0.04 3.93 3.72 2gbwA1 THR 384 H -0.11 0.10 -0.03 -0.55 8.28 7.69 2gbwA1 THR 384 HA -0.06 0.26 0.67 -0.75 4.39 4.50 2gbwA1 THR 384 HB -0.06 -0.02 0.14 -0.04 4.32 4.34 2gbwA1 THR 384 HG23 -0.06 0.03 0.05 -0.04 1.22 1.20 2gbwA1 MET 385 H -0.17 0.07 -0.24 -0.55 8.47 7.58 2gbwA1 MET 385 HA -0.17 0.06 0.37 -0.75 4.52 4.03 2gbwA1 MET 385 HB2 -0.29 0.03 0.03 -0.04 2.15 1.89 2gbwA1 MET 385 HB3 -0.25 -0.11 0.01 -0.04 2.03 1.64 2gbwA1 MET 385 HG2 -0.26 0.06 -0.18 -0.04 2.63 2.21 2gbwA1 MET 385 HG3 -0.33 0.05 -0.02 -0.04 2.56 2.21 2gbwA1 MET 385 HE3 -1.13 0.01 -0.07 -0.04 2.10 0.86 2gbwA1 GLY 386 H -0.14 0.18 0.24 -0.55 8.43 8.17 2gbwA1 GLY 386 HA2 -0.15 0.07 0.36 -0.51 4.01 3.77 2gbwA1 GLY 386 HA3 -0.10 0.02 0.60 -0.51 4.01 4.02 2gbwA1 VAL 387 H -0.03 0.45 -0.11 -0.55 8.24 8.00 2gbwA1 VAL 387 HA 0.02 0.01 0.29 -0.75 4.13 3.70 2gbwA1 VAL 387 HB -0.02 0.02 0.02 -0.04 2.12 2.11 2gbwA1 VAL 387 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.93 2gbwA1 VAL 387 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 2gbwA1 GLY 388 H -0.03 0.13 0.19 -0.55 8.43 8.18 2gbwA1 GLY 388 HA2 -0.16 -0.02 0.46 -0.51 4.01 3.77 2gbwA1 GLY 388 HA3 -0.17 0.12 0.54 -0.51 4.01 3.99 2gbwA1 TYR 389 H -0.02 0.58 -0.49 -0.55 8.29 7.81 2gbwA1 TYR 389 HA -1.30 0.17 0.83 -0.75 4.56 3.51 2gbwA1 TYR 389 HB2 -0.24 0.06 0.21 -0.04 3.06 3.05 2gbwA1 TYR 389 HB3 -0.28 -0.09 0.26 -0.04 2.98 2.83 2gbwA1 TYR 389 HD2 -0.06 0.09 -0.11 -0.04 7.15 7.03 2gbwA1 TYR 389 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.76 2gbwA1 GLU 390 H -0.79 0.35 -0.25 -0.55 8.60 7.36 2gbwA1 GLU 390 HA -0.03 0.33 0.81 -0.75 4.29 4.65 2gbwA1 GLU 390 HB2 -0.03 0.01 -0.17 -0.04 2.09 1.85 2gbwA1 GLU 390 HB3 -0.07 0.02 -0.31 -0.04 1.99 1.60 2gbwA1 GLU 390 HG2 -0.04 -0.19 -0.05 -0.04 2.34 2.02 2gbwA1 GLU 390 HG3 0.08 0.06 -0.26 -0.04 2.34 2.17 2gbwA1 GLY 391 H 0.31 0.49 0.28 -0.55 8.43 8.97 2gbwA1 GLY 391 HA2 0.08 0.03 0.32 -0.51 4.01 3.93 2gbwA1 GLY 391 HA3 0.24 0.17 0.50 -0.51 4.01 4.42 2gbwA1 PRO 392 HA 0.10 0.25 0.71 -0.51 4.44 4.99 2gbwA1 PRO 392 HB2 0.07 0.04 0.04 -0.04 2.28 2.39 2gbwA1 PRO 392 HB3 0.03 0.03 0.18 -0.04 2.02 2.22 2gbwA1 PRO 392 HG2 0.11 0.13 0.22 -0.04 2.03 2.45 2gbwA1 PRO 392 HG3 0.04 0.01 0.14 -0.04 2.03 2.19 2gbwA1 PRO 392 HD2 0.13 0.12 0.22 -0.04 3.68 4.11 2gbwA1 PRO 392 HD3 0.03 0.15 0.16 -0.04 3.65 3.95 2gbwA1 HIS 393 H 0.11 0.32 0.21 -0.55 8.41 8.50 2gbwA1 HIS 393 HA -0.12 0.12 0.80 -0.75 4.63 4.67 2gbwA1 HIS 393 HB2 -0.47 0.04 -0.00 -0.04 3.26 2.79 2gbwA1 HIS 393 HB3 -0.12 0.27 0.12 -0.04 3.20 3.42 2gbwA1 HIS 393 HD2 -2.84 0.05 -0.04 -0.04 6.97 4.10 2gbwA1 HIS 393 HE1 -0.33 0.04 -0.00 -0.04 7.75 7.41 2gbwA1 PRO 394 HA -0.02 0.13 0.39 -0.51 4.44 4.43 2gbwA1 PRO 394 HB2 -0.07 0.04 -0.02 -0.04 2.28 2.19 2gbwA1 PRO 394 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 2gbwA1 PRO 394 HG2 -0.27 0.02 0.00 -0.04 2.03 1.75 2gbwA1 PRO 394 HG3 -0.14 0.06 -0.01 -0.04 2.03 1.90 2gbwA1 PRO 394 HD2 -1.23 0.07 0.17 -0.04 3.68 2.65 2gbwA1 PRO 394 HD3 -0.17 0.12 0.07 -0.04 3.65 3.62 2gbwA1 VAL 395 H 0.37 -0.05 -0.29 -0.55 8.24 7.73 2gbwA1 VAL 395 HA -0.07 0.24 0.92 -0.75 4.13 4.46 2gbwA1 VAL 395 HB -0.25 -0.06 0.04 -0.04 2.12 1.81 2gbwA1 VAL 395 HG13 -0.29 -0.00 -0.15 -0.04 0.97 0.49 2gbwA1 VAL 395 HG23 -0.06 -0.00 -0.13 -0.04 0.95 0.71 2gbwA1 TYR 396 H -0.03 -0.06 -0.02 -0.55 8.29 7.62 2gbwA1 TYR 396 HA -0.51 0.16 0.60 -0.75 4.56 4.06 2gbwA1 TYR 396 HB2 -0.45 -0.08 0.05 -0.04 3.06 2.55 2gbwA1 TYR 396 HB3 0.11 0.12 -0.06 -0.04 2.98 3.10 2gbwA1 TYR 396 HD2 -0.59 0.02 -0.07 -0.04 7.15 6.47 2gbwA1 TYR 396 HE2 0.02 0.04 -0.13 -0.04 6.85 6.74 2gbwA1 PRO 397 HA 0.00 0.13 0.58 -0.51 4.44 4.65 2gbwA1 PRO 397 HB2 -0.02 -0.07 0.05 -0.04 2.28 2.20 2gbwA1 PRO 397 HB3 -0.16 0.05 0.10 -0.04 2.02 1.97 2gbwA1 PRO 397 HG2 -0.32 0.01 0.02 -0.04 2.03 1.70 2gbwA1 PRO 397 HG3 -0.56 0.02 0.10 -0.04 2.03 1.55 2gbwA1 PRO 397 HD2 -1.07 0.03 0.18 -0.04 3.68 2.78 2gbwA1 PRO 397 HD3 -1.25 0.28 0.21 -0.04 3.65 2.85 2gbwA1 GLY 398 H 0.16 0.12 0.21 -0.55 8.43 8.37 2gbwA1 GLY 398 HA2 0.44 -0.10 0.36 -0.51 4.01 4.20 2gbwA1 GLY 398 HA3 0.28 0.24 0.76 -0.51 4.01 4.77 2gbwA1 ILE 399 H 0.18 0.66 0.32 -0.55 8.25 8.86 2gbwA1 ILE 399 HA -0.00 0.20 0.64 -0.75 4.18 4.26 2gbwA1 ILE 399 HB -0.28 -0.04 0.00 -0.04 1.89 1.53 2gbwA1 ILE 399 HG12 -0.16 -0.10 -0.44 -0.04 1.49 0.75 2gbwA1 ILE 399 HG13 -0.73 -0.01 -0.13 -0.04 1.21 0.31 2gbwA1 ILE 399 HG23 -0.81 -0.03 -0.23 -0.04 0.93 -0.17 2gbwA1 ILE 399 HD13 -0.17 0.04 -0.11 -0.04 0.88 0.59 2gbwA1 VAL 400 H 0.13 0.66 0.24 -0.55 8.24 8.73 2gbwA1 VAL 400 HA -0.18 0.28 1.12 -0.75 4.13 4.60 2gbwA1 VAL 400 HB -0.14 -0.01 0.07 -0.04 2.12 2.00 2gbwA1 VAL 400 HG13 -0.53 0.02 -0.05 -0.04 0.97 0.36 2gbwA1 VAL 400 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 2gbwA1 GLY 401 H -0.16 0.62 0.34 -0.55 8.43 8.69 2gbwA1 GLY 401 HA2 0.11 0.27 1.04 -0.51 4.01 4.92 2gbwA1 GLY 401 HA3 -0.01 -0.09 0.40 -0.51 4.01 3.79 2gbwA1 ILE 402 H 0.09 0.39 0.29 -0.55 8.25 8.47 2gbwA1 ILE 402 HA 0.39 0.12 0.43 -0.75 4.18 4.38 2gbwA1 ILE 402 HB 0.15 0.04 0.20 -0.04 1.89 2.24 2gbwA1 ILE 402 HG12 0.02 0.03 0.16 -0.04 1.49 1.66 2gbwA1 ILE 402 HG13 0.02 -0.03 -0.21 -0.04 1.21 0.94 2gbwA1 ILE 402 HG23 0.06 0.06 0.05 -0.04 0.93 1.06 2gbwA1 ILE 402 HD13 0.06 -0.01 0.03 -0.04 0.88 0.92 2gbwA1 SER 403 H -0.01 0.07 -0.30 -0.55 8.46 7.67 2gbwA1 SER 403 HA 0.08 0.31 0.57 -0.75 4.49 4.69 2gbwA1 SER 403 HB2 -0.03 0.01 -0.28 -0.04 3.95 3.61 2gbwA1 SER 403 HB3 -0.12 0.18 -0.11 -0.04 3.93 3.84 2gbwA1 PHE 404 H 0.26 0.23 -0.09 -0.55 8.34 8.19 2gbwA1 PHE 404 HA -0.04 0.15 0.55 -0.75 4.62 4.53 2gbwA1 PHE 404 HB2 0.05 -0.05 0.02 -0.04 3.15 3.13 2gbwA1 PHE 404 HB3 0.03 0.23 0.07 -0.04 3.06 3.34 2gbwA1 PHE 404 HD2 0.07 -0.03 -0.10 -0.04 7.28 7.18 2gbwA1 PHE 404 HE2 0.12 0.04 -0.07 -0.04 7.38 7.43 2gbwA1 PHE 404 HZ 0.22 0.02 -0.06 -0.04 7.32 7.45 2gbwA1 ILE 405 H -0.61 0.08 -0.33 -0.55 8.25 6.84 2gbwA1 ILE 405 HA -0.24 0.04 0.81 -0.75 4.18 4.04 2gbwA1 ILE 405 HB -0.62 -0.01 0.06 -0.04 1.89 1.28 2gbwA1 ILE 405 HG12 -0.40 -0.01 -0.41 -0.04 1.49 0.63 2gbwA1 ILE 405 HG13 -1.44 -0.05 -0.19 -0.04 1.21 -0.52 2gbwA1 ILE 405 HG23 -0.33 -0.01 -0.15 -0.04 0.93 0.40 2gbwA1 ILE 405 HD13 -1.10 0.02 -0.07 -0.04 0.88 -0.31 2gbwA1 GLY 406 H -0.11 0.39 0.10 -0.55 8.43 8.26 2gbwA1 GLY 406 HA2 -0.20 0.02 0.32 -0.51 4.01 3.65 2gbwA1 GLY 406 HA3 -0.12 0.08 0.14 -0.51 4.01 3.60 2gbwA1 GLU 407 H -0.08 0.55 0.13 -0.55 8.60 8.66 2gbwA1 GLU 407 HA 0.08 0.20 0.90 -0.75 4.29 4.72 2gbwA1 GLU 407 HB2 -0.17 0.08 -0.06 -0.04 2.09 1.90 2gbwA1 GLU 407 HB3 -0.22 0.02 0.11 -0.04 1.99 1.86 2gbwA1 GLU 407 HG2 -1.09 0.07 -0.07 -0.04 2.34 1.21 2gbwA1 GLU 407 HG3 -0.32 -0.07 -0.50 -0.04 2.34 1.41 2gbwA1 THR 408 H 0.03 0.15 -0.09 -0.55 8.28 7.82 2gbwA1 THR 408 HA 0.15 0.10 0.35 -0.75 4.39 4.24 2gbwA1 THR 408 HB -0.01 0.01 -0.08 -0.04 4.32 4.20 2gbwA1 THR 408 HG23 -0.07 0.02 -0.32 -0.04 1.22 0.81 2gbwA1 SER 409 H 0.13 0.14 -0.30 -0.55 8.46 7.88 2gbwA1 SER 409 HA 0.14 0.09 0.29 -0.75 4.49 4.26 2gbwA1 SER 409 HB2 0.12 -0.04 -0.12 -0.04 3.95 3.87 2gbwA1 SER 409 HB3 0.08 0.04 -0.14 -0.04 3.93 3.88 2gbwA1 TYR 410 H 0.49 0.07 -0.25 -0.55 8.29 8.05 2gbwA1 TYR 410 HA 0.14 0.06 0.53 -0.75 4.56 4.54 2gbwA1 TYR 410 HB2 0.11 0.19 0.13 -0.04 3.06 3.45 2gbwA1 TYR 410 HB3 0.22 -0.01 -0.09 -0.04 2.98 3.06 2gbwA1 TYR 410 HD2 0.10 -0.05 -0.02 -0.04 7.15 7.15 2gbwA1 TYR 410 HE2 0.04 0.04 -0.27 -0.04 6.85 6.62 2gbwA1 ARG 411 H 0.31 0.55 -0.21 -0.55 8.46 8.56 2gbwA1 ARG 411 HA 0.27 -0.00 0.33 -0.75 4.34 4.19 2gbwA1 ARG 411 HB2 0.37 0.10 0.12 -0.04 1.90 2.44 2gbwA1 ARG 411 HB3 0.18 -0.01 -0.02 -0.04 1.80 1.91 2gbwA1 ARG 411 HG2 0.10 -0.05 0.02 -0.04 1.67 1.70 2gbwA1 ARG 411 HG3 0.14 0.16 0.04 -0.04 1.67 1.97 2gbwA1 ARG 411 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 2gbwA1 ARG 411 HD3 0.03 0.03 -0.02 -0.04 3.22 3.22 2gbwA1 GLY 412 H 0.35 0.50 -0.11 -0.55 8.43 8.62 2gbwA1 GLY 412 HA2 0.44 0.02 0.44 -0.51 4.01 4.40 2gbwA1 GLY 412 HA3 0.29 0.05 0.24 -0.51 4.01 4.08 2gbwA1 PHE 413 H 0.34 0.48 -0.26 -0.55 8.34 8.35 2gbwA1 PHE 413 HA 0.17 0.07 0.51 -0.75 4.62 4.62 2gbwA1 PHE 413 HB2 0.03 0.13 0.14 -0.04 3.15 3.41 2gbwA1 PHE 413 HB3 -0.12 0.04 0.21 -0.04 3.06 3.15 2gbwA1 PHE 413 HD2 -0.62 0.05 -0.11 -0.04 7.28 6.56 2gbwA1 PHE 413 HE2 -0.32 0.05 -0.06 -0.04 7.38 7.02 2gbwA1 PHE 413 HZ -0.21 -0.02 -0.05 -0.04 7.32 6.99 2gbwA1 TYR 414 H 0.37 0.67 -0.05 -0.55 8.29 8.72 2gbwA1 TYR 414 HA 0.17 0.01 0.43 -0.75 4.56 4.42 2gbwA1 TYR 414 HB2 0.15 0.12 0.03 -0.04 3.06 3.32 2gbwA1 TYR 414 HB3 0.06 -0.06 -0.04 -0.04 2.98 2.90 2gbwA1 TYR 414 HD2 -0.08 0.04 -0.05 -0.04 7.15 7.02 2gbwA1 TYR 414 HE2 -0.21 -0.02 -0.09 -0.04 6.85 6.50 2gbwA1 ARG 415 H 0.27 0.58 -0.24 -0.55 8.46 8.52 2gbwA1 ARG 415 HA 0.17 -0.04 0.48 -0.75 4.34 4.20 2gbwA1 ARG 415 HB2 0.17 0.13 0.13 -0.04 1.90 2.29 2gbwA1 ARG 415 HB3 0.27 0.10 0.14 -0.04 1.80 2.26 2gbwA1 ARG 415 HG2 0.18 -0.06 -0.03 -0.04 1.67 1.72 2gbwA1 ARG 415 HG3 0.08 -0.07 0.04 -0.04 1.67 1.68 2gbwA1 ARG 415 HD2 0.26 0.16 0.07 -0.04 3.22 3.66 2gbwA1 ARG 415 HD3 0.36 -0.05 -0.03 -0.04 3.22 3.45 2gbwA1 PHE 416 H 0.17 0.57 -0.19 -0.55 8.34 8.34 2gbwA1 PHE 416 HA -0.13 0.04 0.44 -0.75 4.62 4.22 2gbwA1 PHE 416 HB2 -0.31 0.06 0.08 -0.04 3.15 2.94 2gbwA1 PHE 416 HB3 -0.65 0.08 0.06 -0.04 3.06 2.50 2gbwA1 PHE 416 HD2 -1.26 0.01 -0.06 -0.04 7.28 5.93 2gbwA1 PHE 416 HE2 -0.13 -0.01 -0.02 -0.04 7.38 7.18 2gbwA1 PHE 416 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.28 2gbwA1 TRP 417 H 0.09 0.61 -0.08 -0.55 7.97 8.04 2gbwA1 TRP 417 HA -0.10 0.01 0.45 -0.75 4.62 4.23 2gbwA1 TRP 417 HB2 -0.18 0.09 0.09 -0.04 3.23 3.18 2gbwA1 TRP 417 HB3 0.04 0.06 0.13 -0.04 3.23 3.42 2gbwA1 TRP 417 HD1 0.15 0.01 -0.03 -0.04 7.22 7.31 2gbwA1 TRP 417 HE1 0.30 -0.03 -0.05 -0.04 10.20 10.39 2gbwA1 TRP 417 HE3 0.08 0.09 -0.31 -0.04 7.59 7.41 2gbwA1 TRP 417 HZ2 0.15 0.00 -0.06 -0.04 7.44 7.49 2gbwA1 TRP 417 HZ3 0.04 -0.07 -0.12 -0.04 7.13 6.94 2gbwA1 TRP 417 HH2 0.07 -0.05 -0.06 -0.04 7.19 7.11 2gbwA1 LYS 418 H 0.36 0.64 -0.22 -0.55 8.42 8.64 2gbwA1 LYS 418 HA 0.19 -0.05 0.34 -0.75 4.32 4.04 2gbwA1 LYS 418 HB2 0.31 -0.01 0.11 -0.04 1.87 2.24 2gbwA1 LYS 418 HB3 0.15 0.18 0.15 -0.04 1.79 2.23 2gbwA1 LYS 418 HG2 0.05 0.02 -0.18 -0.04 1.46 1.31 2gbwA1 LYS 418 HG3 0.14 -0.10 0.05 -0.04 1.46 1.52 2gbwA1 LYS 418 HD2 0.11 0.03 -0.02 -0.04 1.69 1.77 2gbwA1 LYS 418 HD3 0.08 0.01 -0.02 -0.04 1.68 1.72 2gbwA1 LYS 418 HE2 0.04 -0.08 0.03 -0.04 2.99 2.93 2gbwA1 LYS 418 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2gbwA1 GLU 419 H -0.05 0.44 -0.27 -0.55 8.60 8.18 2gbwA1 GLU 419 HA -0.07 -0.01 0.26 -0.75 4.29 3.72 2gbwA1 GLU 419 HB2 0.05 0.01 0.12 -0.04 2.09 2.22 2gbwA1 GLU 419 HB3 -0.10 0.11 0.21 -0.04 1.99 2.16 2gbwA1 GLU 419 HG2 -0.10 -0.01 -0.16 -0.04 2.34 2.04 2gbwA1 GLU 419 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 2gbwA1 MET 420 H -0.55 0.55 -0.17 -0.55 8.47 7.76 2gbwA1 MET 420 HA -0.51 -0.01 0.33 -0.75 4.52 3.57 2gbwA1 MET 420 HB2 -0.64 0.03 0.17 -0.04 2.15 1.68 2gbwA1 MET 420 HB3 -0.54 0.15 0.03 -0.04 2.03 1.64 2gbwA1 MET 420 HG2 -1.62 0.04 0.07 -0.04 2.63 1.08 2gbwA1 MET 420 HG3 -1.21 -0.07 0.00 -0.04 2.56 1.25 2gbwA1 MET 420 HE3 -0.27 -0.00 0.02 -0.04 2.10 1.81 2gbwA1 ILE 421 H -0.55 0.58 -0.08 -0.55 8.25 7.65 2gbwA1 ILE 421 HA -0.40 0.04 0.34 -0.75 4.18 3.40 2gbwA1 ILE 421 HB -0.62 0.05 0.08 -0.04 1.89 1.36 2gbwA1 ILE 421 HG12 -1.24 0.13 0.02 -0.04 1.49 0.36 2gbwA1 ILE 421 HG13 -2.64 -0.10 -0.08 -0.04 1.21 -1.66 2gbwA1 ILE 421 HG23 -0.30 -0.04 -0.11 -0.04 0.93 0.44 2gbwA1 ILE 421 HD13 -0.52 -0.02 -0.17 -0.04 0.88 0.13 2gbwA1 ASP 422 H -0.21 0.52 -0.31 -0.55 8.40 7.84 2gbwA1 ASP 422 HA -0.10 0.02 0.60 -0.75 4.63 4.39 2gbwA1 ASP 422 HB2 -0.08 0.14 0.08 -0.04 2.71 2.81 2gbwA1 ASP 422 HB3 -0.05 -0.10 0.07 -0.04 2.70 2.57 2gbwA1 ALA 423 H -0.21 0.39 -0.40 -0.55 8.40 7.64 2gbwA1 ALA 423 HA -0.09 0.07 0.67 -0.75 4.34 4.23 2gbwA1 ALA 423 HB3 -0.18 0.00 0.06 -0.04 1.41 1.25 2gbwA1 PRO 424 HA -0.09 0.17 0.48 -0.51 4.44 4.50 2gbwA1 PRO 424 HB2 -0.03 -0.04 0.02 -0.04 2.28 2.19 2gbwA1 PRO 424 HB3 -0.04 0.04 0.10 -0.04 2.02 2.07 2gbwA1 PRO 424 HG2 -0.02 -0.08 0.08 -0.04 2.03 1.97 2gbwA1 PRO 424 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 2gbwA1 PRO 424 HD2 -0.05 0.01 0.28 -0.04 3.68 3.89 2gbwA1 PRO 424 HD3 -0.06 0.35 0.26 -0.04 3.65 4.16 2gbwA1 ASP 425 H -0.08 0.17 -0.12 -0.55 8.40 7.81 2gbwA1 ASP 425 HA -0.09 0.24 0.41 -0.75 4.63 4.44 2gbwA1 ASP 425 HB2 0.07 -0.13 0.17 -0.04 2.71 2.78 2gbwA1 ASP 425 HB3 0.00 0.26 0.01 -0.04 2.70 2.94 2gbwA1 TRP 426 H 0.20 0.22 0.11 -0.55 7.97 7.96 2gbwA1 TRP 426 HA 0.02 0.13 0.48 -0.75 4.62 4.50 2gbwA1 TRP 426 HB2 0.01 -0.00 0.05 -0.04 3.23 3.25 2gbwA1 TRP 426 HB3 0.04 0.04 -0.02 -0.04 3.23 3.24 2gbwA1 TRP 426 HD1 -0.04 -0.07 -0.10 -0.04 7.22 6.96 2gbwA1 TRP 426 HE1 -0.12 0.48 0.05 -0.04 10.20 10.57 2gbwA1 TRP 426 HE3 0.10 -0.13 0.06 -0.04 7.59 7.58 2gbwA1 TRP 426 HZ2 0.03 0.01 -0.08 -0.04 7.44 7.36 2gbwA1 TRP 426 HZ3 0.15 -0.02 -0.04 -0.04 7.13 7.19 2gbwA1 TRP 426 HH2 0.30 0.01 -0.01 -0.04 7.19 7.45 2gbwA1 ALA 427 H 0.16 0.10 -0.19 -0.55 8.40 7.93 2gbwA1 ALA 427 HA 0.15 0.09 0.38 -0.75 4.34 4.20 2gbwA1 ALA 427 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 2gbwA1 SER 428 H 0.05 0.13 -0.34 -0.55 8.46 7.75 2gbwA1 SER 428 HA 0.04 0.07 0.49 -0.75 4.49 4.33 2gbwA1 SER 428 HB2 -0.03 0.10 0.10 -0.04 3.95 4.07 2gbwA1 SER 428 HB3 -0.01 0.06 0.06 -0.04 3.93 4.01 2gbwA1 VAL 429 H 0.03 0.27 -0.16 -0.55 8.24 7.83 2gbwA1 VAL 429 HA 0.05 0.09 0.49 -0.75 4.13 4.00 2gbwA1 VAL 429 HB 0.23 0.07 0.17 -0.04 2.12 2.55 2gbwA1 VAL 429 HG13 0.28 -0.01 -0.12 -0.04 0.97 1.08 2gbwA1 VAL 429 HG23 -0.36 0.05 -0.02 -0.04 0.95 0.58 2gbwA1 LYS 430 H 0.25 0.60 -0.06 -0.55 8.42 8.66 2gbwA1 LYS 430 HA 0.22 0.00 0.34 -0.75 4.32 4.13 2gbwA1 LYS 430 HB2 0.16 0.10 0.14 -0.04 1.87 2.23 2gbwA1 LYS 430 HB3 0.13 -0.06 0.03 -0.04 1.79 1.86 2gbwA1 LYS 430 HG2 0.17 -0.05 0.04 -0.04 1.46 1.58 2gbwA1 LYS 430 HG3 0.38 0.01 0.06 -0.04 1.46 1.87 2gbwA1 LYS 430 HD2 0.23 0.01 -0.24 -0.04 1.69 1.65 2gbwA1 LYS 430 HD3 0.11 -0.04 -0.03 -0.04 1.68 1.68 2gbwA1 LYS 430 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2gbwA1 LYS 430 HE3 0.04 0.00 -0.00 -0.04 2.99 3.00 2gbwA1 ALA 431 H 0.11 0.37 -0.43 -0.55 8.40 7.89 2gbwA1 ALA 431 HA 0.08 -0.00 0.47 -0.75 4.34 4.13 2gbwA1 ALA 431 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 2gbwA1 ASN 432 H 0.11 0.65 -0.42 -0.55 8.53 8.33 2gbwA1 ASN 432 HA 0.10 0.11 0.83 -0.75 4.76 5.05 2gbwA1 ASN 432 HB2 0.14 0.15 0.09 -0.04 2.88 3.21 2gbwA1 ASN 432 HB3 0.15 -0.11 0.11 -0.04 2.79 2.90 2gbwA1 ASN 432 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.97 2gbwA1 ASN 432 HD22 0.07 0.01 0.10 -0.04 7.74 7.89 2gbwA1 ASP 433 H 0.12 0.57 -0.22 -0.55 8.40 8.32 2gbwA1 ASP 433 HA 0.13 0.02 0.21 -0.75 4.63 4.24 2gbwA1 ASP 433 HB2 0.10 0.06 0.17 -0.04 2.71 3.00 2gbwA1 ASP 433 HB3 0.10 -0.06 0.04 -0.04 2.70 2.73 2gbwA1 ASP 434 H 0.12 0.17 -0.25 -0.55 8.40 7.89 2gbwA1 ASP 434 HA 0.14 0.14 0.60 -0.75 4.63 4.75 2gbwA1 ASP 434 HB2 0.07 0.03 0.05 -0.04 2.71 2.82 2gbwA1 ASP 434 HB3 0.06 0.02 -0.01 -0.04 2.70 2.72 2gbwA1 THR 435 H 0.14 0.39 -0.21 -0.55 8.28 8.06 2gbwA1 THR 435 HA -0.02 0.22 0.95 -0.75 4.39 4.79 2gbwA1 THR 435 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 2gbwA1 THR 435 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 2gbwA1 TRP 436 H 0.33 0.30 -0.10 -0.55 7.97 7.95 2gbwA1 TRP 436 HA 0.04 0.06 0.20 -0.75 4.62 4.16 2gbwA1 TRP 436 HB2 0.04 0.02 0.06 -0.04 3.23 3.30 2gbwA1 TRP 436 HB3 0.02 0.13 0.08 -0.04 3.23 3.41 2gbwA1 TRP 436 HD1 -0.00 0.46 0.13 -0.04 7.22 7.77 2gbwA1 TRP 436 HE1 -0.01 -0.00 0.05 -0.04 10.20 10.19 2gbwA1 TRP 436 HE3 0.11 0.03 -0.25 -0.04 7.59 7.45 2gbwA1 TRP 436 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 2gbwA1 TRP 436 HZ3 0.17 0.02 -0.24 -0.04 7.13 7.03 2gbwA1 TRP 436 HH2 -0.04 0.01 -0.30 -0.04 7.19 6.82 2gbwA1 ASP 437 H -0.89 0.13 -0.36 -0.55 8.40 6.73 2gbwA1 ASP 437 HA -0.37 0.16 0.60 -0.75 4.63 4.27 2gbwA1 ASP 437 HB2 -0.52 0.00 0.09 -0.04 2.71 2.24 2gbwA1 ASP 437 HB3 -2.64 -0.03 -0.07 -0.04 2.70 -0.08 2gbwA1 SER 438 H -0.14 0.54 -0.40 -0.55 8.46 7.92 2gbwA1 SER 438 HA -0.09 0.09 0.34 -0.75 4.49 4.08 2gbwA1 SER 438 HB2 -0.05 -0.04 0.07 -0.04 3.95 3.89 2gbwA1 SER 438 HB3 -0.06 0.01 0.11 -0.04 3.93 3.95 2gbwA1 VAL 439 H -0.15 0.16 -0.43 -0.55 8.24 7.27 2gbwA1 VAL 439 HA -0.16 0.07 0.39 -0.75 4.13 3.68 2gbwA1 VAL 439 HB -0.27 0.09 0.07 -0.04 2.12 1.97 2gbwA1 VAL 439 HG13 -0.08 -0.00 -0.02 -0.04 0.97 0.83 2gbwA1 VAL 439 HG23 -0.73 -0.01 -0.19 -0.04 0.95 -0.02 2gbwA1 PHE 440 H -0.07 0.50 -0.60 -0.55 8.34 7.62 2gbwA1 PHE 440 HA -0.05 0.06 0.69 -0.75 4.62 4.56 2gbwA1 PHE 440 HB2 -0.14 0.16 0.14 -0.04 3.15 3.28 2gbwA1 PHE 440 HB3 -0.05 -0.06 -0.02 -0.04 3.06 2.88 2gbwA1 PHE 440 HD2 -0.14 -0.01 -0.06 -0.04 7.28 7.03 2gbwA1 PHE 440 HE2 0.12 -0.00 -0.12 -0.04 7.38 7.34 2gbwA1 PHE 440 HZ 0.15 -0.03 -0.23 -0.04 7.32 7.16 2gbwA1 PRO 441 HA -0.02 0.16 0.49 -0.51 4.44 4.56 2gbwA1 PRO 441 HB2 -0.03 -0.04 0.03 -0.04 2.28 2.20 2gbwA1 PRO 441 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 2gbwA1 PRO 441 HG2 -0.04 -0.05 0.08 -0.04 2.03 1.99 2gbwA1 PRO 441 HG3 -0.05 0.06 0.07 -0.04 2.03 2.06 2gbwA1 PRO 441 HD2 -0.02 0.01 0.21 -0.04 3.68 3.84 2gbwA1 PRO 441 HD3 -0.09 0.32 -0.18 -0.04 3.65 3.66 2gbwA1 ASN 442 H 0.01 0.12 -0.21 -0.55 8.53 7.90 2gbwA1 ASN 442 HA -0.01 0.06 0.49 -0.75 4.76 4.55 2gbwA1 ASN 442 HB2 -0.09 -0.05 0.22 -0.04 2.88 2.91 2gbwA1 ASN 442 HB3 -0.07 0.17 0.32 -0.04 2.79 3.16 2gbwA1 ASN 442 HD21 -0.09 -0.07 0.11 -0.04 7.03 6.94 2gbwA1 ASN 442 HD22 -0.30 0.59 0.32 -0.04 7.74 8.32 2gbwA1 ARG 443 H 0.02 0.49 0.28 -0.55 8.46 8.70 2gbwA1 ARG 443 HA 0.06 0.10 0.24 -0.75 4.34 3.99 2gbwA1 ARG 443 HB2 0.02 -0.05 0.11 -0.04 1.90 1.93 2gbwA1 ARG 443 HB3 0.02 -0.01 0.10 -0.04 1.80 1.88 2gbwA1 ARG 443 HG2 0.00 0.22 0.20 -0.04 1.67 2.05 2gbwA1 ARG 443 HG3 -0.00 -0.04 0.09 -0.04 1.67 1.67 2gbwA1 ARG 443 HD2 0.02 0.00 -0.13 -0.04 3.22 3.08 2gbwA1 ARG 443 HD3 -0.01 0.04 0.06 -0.04 3.22 3.26 2gbwA1 ASN 444 H 0.03 0.10 -0.11 -0.55 8.53 8.01 2gbwA1 ASN 444 HA 0.04 0.19 0.86 -0.75 4.76 5.10 2gbwA1 ASN 444 HB2 0.00 0.03 0.08 -0.04 2.88 2.94 2gbwA1 ASN 444 HB3 -0.01 -0.04 0.18 -0.04 2.79 2.88 2gbwA1 ASN 444 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2gbwA1 ASN 444 HD22 0.01 -0.03 0.06 -0.04 7.74 7.74 2gbwA1 PHE 445 H 0.15 0.52 -0.29 -0.55 8.34 8.17 2gbwA1 PHE 445 HA -0.17 0.03 0.31 -0.75 4.62 4.04 2gbwA1 PHE 445 HB2 -0.18 0.04 0.13 -0.04 3.15 3.11 2gbwA1 PHE 445 HB3 -0.16 0.09 0.01 -0.04 3.06 2.96 2gbwA1 PHE 445 HD2 -0.74 0.02 -0.12 -0.04 7.28 6.40 2gbwA1 PHE 445 HE2 -0.88 0.02 -0.08 -0.04 7.38 6.40 2gbwA1 PHE 445 HZ -0.29 -0.00 -0.03 -0.04 7.32 6.97 2gbwA1 TRP 446 H 0.21 0.29 -0.12 -0.55 7.97 7.80 2gbwA1 TRP 446 HA -0.34 0.08 0.43 -0.75 4.62 4.03 2gbwA1 TRP 446 HB2 -0.04 0.27 0.13 -0.04 3.23 3.55 2gbwA1 TRP 446 HB3 -0.24 -0.06 0.02 -0.04 3.23 2.91 2gbwA1 TRP 446 HD1 0.21 0.13 -0.37 -0.04 7.22 7.15 2gbwA1 TRP 446 HE1 0.22 0.41 0.06 -0.04 10.20 10.85 2gbwA1 TRP 446 HE3 -0.08 -0.07 0.04 -0.04 7.59 7.43 2gbwA1 TRP 446 HZ2 0.16 0.00 -0.46 -0.04 7.44 7.10 2gbwA1 TRP 446 HZ3 0.13 0.02 -0.04 -0.04 7.13 7.19 2gbwA1 TRP 446 HH2 0.16 0.08 -0.06 -0.04 7.19 7.33 2gbwA1 ASN 447 H 0.05 0.14 -0.29 -0.55 8.53 7.88 2gbwA1 ASN 447 HA 0.01 0.08 0.52 -0.75 4.76 4.62 2gbwA1 ASN 447 HB2 0.00 0.02 0.13 -0.04 2.88 2.99 2gbwA1 ASN 447 HB3 -0.01 0.02 0.04 -0.04 2.79 2.79 2gbwA1 ASN 447 HD21 0.02 0.03 -0.01 -0.04 7.03 7.02 2gbwA1 ASN 447 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 2gbwA1 GLU 448 H -0.10 0.52 -0.08 -0.55 8.60 8.39 2gbwA1 GLU 448 HA -0.07 0.04 0.41 -0.75 4.29 3.91 2gbwA1 GLU 448 HB2 -0.19 0.12 0.12 -0.04 2.09 2.10 2gbwA1 GLU 448 HB3 -0.11 -0.03 0.01 -0.04 1.99 1.82 2gbwA1 GLU 448 HG2 -0.06 -0.04 0.03 -0.04 2.34 2.24 2gbwA1 GLU 448 HG3 -0.06 0.06 0.10 -0.04 2.34 2.40 2gbwA1 LYS 449 H -0.33 0.38 -0.18 -0.55 8.42 7.73 2gbwA1 LYS 449 HA -0.22 0.03 0.40 -0.75 4.32 3.78 2gbwA1 LYS 449 HB2 -0.79 -0.01 0.10 -0.04 1.87 1.13 2gbwA1 LYS 449 HB3 -0.64 0.04 0.22 -0.04 1.79 1.37 2gbwA1 LYS 449 HG2 -0.42 -0.02 -0.06 -0.04 1.46 0.92 2gbwA1 LYS 449 HG3 -0.05 0.04 -0.55 -0.04 1.46 0.85 2gbwA1 LYS 449 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 2gbwA1 LYS 449 HD3 -0.24 -0.02 0.00 -0.04 1.68 1.38 2gbwA1 LYS 449 HE2 -0.49 -0.01 -0.02 -0.04 2.99 2.42 2gbwA1 LYS 449 HE3 -0.37 0.02 -0.03 -0.04 2.99 2.57 2gbwA1 LEU 450 H -0.01 0.62 -0.07 -0.55 8.37 8.37 2gbwA1 LEU 450 HA 0.07 0.01 0.36 -0.75 4.35 4.03 2gbwA1 LEU 450 HB2 0.03 0.10 0.14 -0.04 1.64 1.87 2gbwA1 LEU 450 HB3 0.04 -0.04 0.00 -0.04 1.64 1.60 2gbwA1 LEU 450 HG 0.38 0.02 0.10 -0.04 1.64 2.09 2gbwA1 LEU 450 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.67 2gbwA1 LEU 450 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.04 2gbwA1 ASN 451 H -0.02 0.36 -0.25 -0.55 8.53 8.07 2gbwA1 ASN 451 HA -0.01 0.06 0.58 -0.75 4.76 4.64 2gbwA1 ASN 451 HB2 -0.03 0.08 0.17 -0.04 2.88 3.06 2gbwA1 ASN 451 HB3 -0.02 -0.06 -0.01 -0.04 2.79 2.66 2gbwA1 ASN 451 HD21 -0.01 -0.10 -0.00 -0.04 7.03 6.88 2gbwA1 ASN 451 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.59 2gbwA1 ALA 452 H -0.04 0.50 -0.03 -0.55 8.40 8.28 2gbwA1 ALA 452 HA -0.02 -0.03 0.52 -0.75 4.34 4.06 2gbwA1 ALA 452 HB3 -0.04 -0.02 0.12 -0.04 1.41 1.43 2gbwA1 ALA 453 H -0.01 0.22 -0.52 -0.55 8.40 7.55 2gbwA1 ALA 453 HA 0.01 0.02 0.70 -0.75 4.34 4.31 2gbwA1 ALA 453 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 2gbwA1 GLU 454 H 0.02 0.07 0.04 -0.55 8.60 8.19 2gbwA1 GLU 454 HA 0.02 -0.03 0.19 -0.75 4.29 3.72 2gbwA1 GLU 454 HB2 0.02 -0.07 0.04 -0.04 2.09 2.04 2gbwA1 GLU 454 HB3 0.03 -0.02 -0.27 -0.04 1.99 1.70 2gbwA1 GLU 454 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.28 2gbwA1 GLU 454 HG3 0.01 0.29 0.21 -0.04 2.34 2.81