============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 14 1.000 5.084 64.931 12.680 -99.200 -91.000 PHE 24 1.000 2.543 68.728 -6.448 -99.200 -91.000 HIS 26 0.900 -3.471 68.536 -7.379 -99.200 -91.000 HIS 29 0.900 3.726 67.878 -10.093 -99.200 -91.000 HIS 44 0.900 -4.132 62.909 -3.785 -99.200 -91.000 PHE 55 1.000 3.058 62.327 -3.097 -99.200 -91.000 TYR 70 0.840 5.419 65.063 1.490 -99.200 -91.000 HIS 71 0.900 13.384 64.246 0.451 -99.200 -91.000 HIS 78 0.900 9.873 65.430 -9.901 -99.200 -91.000 HIS 99 0.900 13.256 70.721 0.444 -99.200 -91.000 TRP 109 1.040 -7.626 79.297 -3.879 -99.200 -91.000 TRP6 109 1.020 -8.767 80.500 -2.189 -99.200 -91.000 PHE 114 1.000 -22.935 74.857 -5.175 -99.200 -91.000 HIS 119 0.900 -28.611 74.622 -3.732 -99.200 -91.000 TYR 120 0.840 -33.298 75.299 -11.036 -99.200 -91.000 HIS 122 0.900 -23.922 71.813 -8.440 -99.200 -91.000 HIS 142 0.900 -27.729 70.565 1.352 -99.200 -91.000 HIS 143 0.900 -23.322 65.618 5.839 -99.200 -91.000 TYR 145 0.840 -23.179 61.012 14.114 -99.200 -91.000 TRP 154 1.040 -32.444 65.050 2.746 -99.200 -91.000 TRP6 154 1.020 -34.385 64.434 1.546 -99.200 -91.000 HIS 166 0.900 -18.662 69.498 7.302 -99.200 -91.000 HIS 182 0.900 -10.450 71.288 -1.765 -99.200 -91.000 HIS 189 0.900 -17.769 69.057 -9.575 -99.200 -91.000 HIS 208 0.900 -10.425 76.880 -5.181 -99.200 -91.000 PHE 216 1.000 -17.531 78.247 -12.630 -99.200 -91.000 PHE 256 1.000 -37.566 89.521 6.479 -99.200 -91.000 HIS 258 0.900 -37.303 83.868 4.795 -99.200 -91.000 HIS 261 0.900 -36.875 91.432 2.556 -99.200 -91.000 HIS 272 0.900 -31.384 82.756 7.506 -99.200 -91.000 HIS 273 0.900 -24.356 86.387 10.692 -99.200 -91.000 HIS 283 0.900 -26.694 88.609 16.119 -99.200 -91.000 PHE 293 1.000 -20.730 88.542 25.417 -99.200 -91.000 HIS 301 0.900 -32.909 98.590 14.469 -99.200 -91.000 HIS 313 0.900 -34.187 97.442 3.778 -99.200 -91.000 HIS 326 0.900 -32.577 107.515 -0.103 -99.200 -91.000 PHE 328 1.000 -29.484 117.956 0.004 -99.200 -91.000 HIS 342 0.900 -39.214 98.376 15.454 -99.200 -91.000 PHE 348 1.000 -50.617 89.673 20.413 -99.200 -91.000 PHE 384 1.000 -48.000 116.526 -2.212 -99.200 -91.000 TYR 402 0.840 -22.337 132.671 -15.203 -99.200 -91.000 PHE 407 1.000 -34.647 122.816 -10.864 -99.200 -91.000 HIS 409 0.900 -39.757 121.774 -8.845 -99.200 -91.000 PHE 429 1.000 -38.444 101.002 4.740 -99.200 -91.000 HIS 430 0.900 -38.829 107.041 -1.322 -99.200 -91.000 HIS 441 0.900 -38.509 121.873 -2.462 -99.200 -91.000 HIS 442 0.900 -31.320 120.354 3.392 -99.200 -91.000 HIS 457 0.900 -29.173 126.348 2.896 -99.200 -91.000 PHE 461 1.000 -22.021 141.376 0.968 -99.200 -91.000 TYR 475 0.840 -30.205 128.286 -5.277 -99.200 -91.000 HIS 476 0.900 -22.753 126.912 -8.520 -99.200 -91.000 HIS 483 0.900 -27.444 117.790 -12.723 -99.200 -91.000 HIS 500 0.900 -25.323 129.612 -13.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwsA1 LYS 10 HA 0.03 -0.11 -0.01 -0.75 4.32 3.48 1gwsA1 LYS 10 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1gwsA1 LYS 10 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1gwsA1 LYS 10 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1gwsA1 LYS 10 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 1gwsA1 LYS 10 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1gwsA1 LYS 10 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 1gwsA1 LYS 10 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1gwsA1 LYS 10 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1gwsA1 ARG 11 H 0.05 0.86 0.24 -0.55 8.46 9.05 1gwsA1 ARG 11 HA 0.05 0.25 1.10 -0.75 4.34 4.98 1gwsA1 ARG 11 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.86 1gwsA1 ARG 11 HB3 0.05 -0.22 0.10 -0.04 1.80 1.69 1gwsA1 ARG 11 HG2 0.03 0.14 -0.20 -0.04 1.67 1.60 1gwsA1 ARG 11 HG3 0.02 0.03 -0.02 -0.04 1.67 1.67 1gwsA1 ARG 11 HD2 0.02 0.10 -0.08 -0.04 3.22 3.22 1gwsA1 ARG 11 HD3 0.01 0.06 -0.05 -0.04 3.22 3.20 1gwsA1 ALA 12 H 0.09 0.15 0.15 -0.55 8.40 8.25 1gwsA1 ALA 12 HA 0.23 0.14 0.58 -0.75 4.34 4.54 1gwsA1 ALA 12 HB3 0.13 0.03 -0.20 -0.04 1.41 1.34 1gwsA1 ASP 13 H 0.10 0.10 -0.06 -0.55 8.40 8.00 1gwsA1 ASP 13 HA 0.14 0.34 0.96 -0.75 4.63 5.32 1gwsA1 ASP 13 HB2 0.13 -0.09 0.25 -0.04 2.71 2.96 1gwsA1 ASP 13 HB3 0.11 -0.04 -0.03 -0.04 2.70 2.70 1gwsA1 LEU 14 H 0.07 0.00 -0.11 -0.55 8.37 7.79 1gwsA1 LEU 14 HA 0.06 0.21 0.88 -0.75 4.35 4.74 1gwsA1 LEU 14 HB2 0.00 0.04 -0.17 -0.04 1.64 1.48 1gwsA1 LEU 14 HB3 0.03 0.07 -0.03 -0.04 1.64 1.67 1gwsA1 LEU 14 HG 0.04 0.14 -0.11 -0.04 1.64 1.67 1gwsA1 LEU 14 HD13 0.04 -0.04 -0.17 -0.04 0.93 0.73 1gwsA1 LEU 14 HD23 0.08 0.14 -0.12 -0.04 0.89 0.95 1gwsA1 ILE 15 H 0.11 0.52 0.41 -0.55 8.25 8.73 1gwsA1 ILE 15 HA -0.00 0.16 0.88 -0.75 4.18 4.47 1gwsA1 ILE 15 HB 0.20 0.01 0.11 -0.04 1.89 2.17 1gwsA1 ILE 15 HG12 0.04 0.04 -0.08 -0.04 1.49 1.45 1gwsA1 ILE 15 HG13 0.11 -0.05 -0.45 -0.04 1.21 0.77 1gwsA1 ILE 15 HG23 0.02 -0.01 -0.28 -0.04 0.93 0.61 1gwsA1 ILE 15 HD13 0.25 -0.01 -0.06 -0.04 0.88 1.02 1gwsA1 GLU 16 H -0.03 0.19 0.07 -0.55 8.60 8.29 1gwsA1 GLU 16 HA -0.01 0.23 0.71 -0.75 4.29 4.46 1gwsA1 GLU 16 HB2 -0.03 0.02 -0.01 -0.04 2.09 2.03 1gwsA1 GLU 16 HB3 -0.04 -0.04 0.12 -0.04 1.99 1.98 1gwsA1 GLU 16 HG2 -0.03 -0.07 -0.26 -0.04 2.34 1.94 1gwsA1 GLU 16 HG3 -0.02 0.06 -0.26 -0.04 2.34 2.09 1gwsA1 ILE 17 H -0.06 0.84 0.14 -0.55 8.25 8.62 1gwsA1 ILE 17 HA -0.08 0.01 0.58 -0.75 4.18 3.93 1gwsA1 ILE 17 HB -0.26 0.02 0.25 -0.04 1.89 1.85 1gwsA1 ILE 17 HG12 -0.16 -0.06 -0.07 -0.04 1.49 1.16 1gwsA1 ILE 17 HG13 -0.10 0.24 0.03 -0.04 1.21 1.34 1gwsA1 ILE 17 HG23 -0.41 -0.03 -0.06 -0.04 0.93 0.39 1gwsA1 ILE 17 HD13 -0.49 -0.01 -0.02 -0.04 0.88 0.32 1gwsA1 GLY 18 H -0.05 0.18 0.24 -0.55 8.43 8.26 1gwsA1 GLY 18 HA2 -0.06 0.17 0.72 -0.51 4.01 4.34 1gwsA1 GLY 18 HA3 -0.03 0.11 0.34 -0.51 4.01 3.93 1gwsA1 ALA 19 H 0.00 0.14 0.11 -0.55 8.40 8.10 1gwsA1 ALA 19 HA 0.04 0.10 0.40 -0.75 4.34 4.12 1gwsA1 ALA 19 HB3 0.16 0.02 0.06 -0.04 1.41 1.61 1gwsA1 MET 20 H 0.05 0.06 -0.53 -0.55 8.47 7.50 1gwsA1 MET 20 HA 0.32 0.06 0.44 -0.75 4.52 4.59 1gwsA1 MET 20 HB2 0.05 0.07 -0.04 -0.04 2.15 2.20 1gwsA1 MET 20 HB3 0.11 0.01 0.02 -0.04 2.03 2.13 1gwsA1 MET 20 HG2 0.15 -0.07 -0.10 -0.04 2.63 2.57 1gwsA1 MET 20 HG3 0.00 0.02 -0.06 -0.04 2.56 2.49 1gwsA1 MET 20 HE3 -0.00 0.02 0.14 -0.04 2.10 2.22 1gwsA1 GLU 21 H 0.04 0.45 -0.14 -0.55 8.60 8.40 1gwsA1 GLU 21 HA 0.04 0.28 0.30 -0.75 4.29 4.15 1gwsA1 GLU 21 HB2 0.00 0.00 0.15 -0.04 2.09 2.20 1gwsA1 GLU 21 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1gwsA1 GLU 21 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.20 1gwsA1 GLU 21 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 1gwsA1 ARG 22 H -0.03 0.20 -0.53 -0.55 8.46 7.55 1gwsA1 ARG 22 HA -0.12 0.01 0.25 -0.75 4.34 3.72 1gwsA1 ARG 22 HB2 -0.26 0.21 0.10 -0.04 1.90 1.92 1gwsA1 ARG 22 HB3 -0.67 -0.01 -0.09 -0.04 1.80 0.98 1gwsA1 ARG 22 HG2 -0.20 -0.01 0.04 -0.04 1.67 1.46 1gwsA1 ARG 22 HG3 -0.12 -0.03 0.04 -0.04 1.67 1.52 1gwsA1 ARG 22 HD2 -0.07 -0.04 0.05 -0.04 3.22 3.13 1gwsA1 ARG 22 HD3 -0.17 0.01 0.04 -0.04 3.22 3.07 1gwsA1 PHE 23 H 0.12 0.55 -0.32 -0.55 8.34 8.13 1gwsA1 PHE 23 HA 0.00 0.10 0.62 -0.75 4.62 4.58 1gwsA1 PHE 23 HB2 0.00 0.13 0.06 -0.04 3.15 3.30 1gwsA1 PHE 23 HB3 0.00 -0.09 0.17 -0.04 3.06 3.10 1gwsA1 PHE 23 HD2 0.01 0.10 0.03 -0.04 7.28 7.37 1gwsA1 PHE 23 HE2 0.01 0.05 -0.17 -0.04 7.38 7.23 1gwsA1 PHE 23 HZ 0.01 0.14 -0.39 -0.04 7.32 7.04 1gwsA1 GLY 24 H 0.05 0.75 -0.19 -0.55 8.43 8.49 1gwsA1 GLY 24 HA2 0.03 -0.04 0.33 -0.51 4.01 3.83 1gwsA1 GLY 24 HA3 0.06 0.13 0.66 -0.51 4.01 4.35 1gwsA1 LYS 25 H 0.02 0.09 0.10 -0.55 8.42 8.08 1gwsA1 LYS 25 HA 0.01 0.00 0.42 -0.75 4.32 4.00 1gwsA1 LYS 25 HB2 0.00 0.12 -0.02 -0.04 1.87 1.94 1gwsA1 LYS 25 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1gwsA1 LYS 25 HG2 0.01 -0.04 0.09 -0.04 1.46 1.49 1gwsA1 LYS 25 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1gwsA1 LYS 25 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1gwsA1 LYS 25 HD3 0.00 0.07 -0.05 -0.04 1.68 1.66 1gwsA1 LYS 25 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1gwsA1 LYS 25 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1gwsA1 LEU 26 H 0.01 0.07 0.15 -0.55 8.37 8.06 1gwsA1 LEU 26 HA 0.01 -0.01 0.44 -0.75 4.35 4.04 1gwsA1 LEU 26 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 1gwsA1 LEU 26 HB3 0.00 0.15 0.03 -0.04 1.64 1.78 1gwsA1 LEU 26 HG 0.01 -0.03 0.11 -0.04 1.64 1.69 1gwsA1 LEU 26 HD13 0.01 0.00 -0.01 -0.04 0.93 0.88 1gwsA1 LEU 26 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 1gwsA1 ASP 27 H -0.02 0.07 0.14 -0.55 8.40 8.05 1gwsA1 ASP 27 HA -0.02 0.13 0.71 -0.75 4.63 4.70 1gwsA1 ASP 27 HB2 -0.05 -0.07 0.13 -0.04 2.71 2.68 1gwsA1 ASP 27 HB3 -0.04 0.01 -0.02 -0.04 2.70 2.60 1gwsA1 LEU 28 H -0.06 -0.00 -0.02 -0.55 8.37 7.74 1gwsA1 LEU 28 HA -0.06 0.28 0.90 -0.75 4.35 4.72 1gwsA1 LEU 28 HB2 -0.41 -0.07 0.02 -0.04 1.64 1.14 1gwsA1 LEU 28 HB3 -0.24 0.12 0.07 -0.04 1.64 1.56 1gwsA1 LEU 28 HG -0.14 0.07 -0.08 -0.04 1.64 1.45 1gwsA1 LEU 28 HD13 -0.13 -0.11 -0.37 -0.04 0.93 0.28 1gwsA1 LEU 28 HD23 -0.40 -0.01 -0.04 -0.04 0.89 0.40 1gwsA1 PRO 29 HA 0.03 0.01 0.45 -0.51 4.44 4.41 1gwsA1 PRO 29 HB2 0.08 0.00 -0.39 -0.04 2.28 1.93 1gwsA1 PRO 29 HB3 0.03 0.05 -0.13 -0.04 2.02 1.93 1gwsA1 PRO 29 HG2 0.04 0.12 -0.07 -0.04 2.03 2.08 1gwsA1 PRO 29 HG3 0.02 0.02 0.00 -0.04 2.03 2.03 1gwsA1 PRO 29 HD2 0.02 0.12 0.12 -0.04 3.68 3.90 1gwsA1 PRO 29 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 1gwsA1 LYS 30 H 0.02 0.07 0.08 -0.55 8.42 8.04 1gwsA1 LYS 30 HA 0.00 0.11 0.68 -0.75 4.32 4.36 1gwsA1 LYS 30 HB2 -0.01 0.01 -0.00 -0.04 1.87 1.83 1gwsA1 LYS 30 HB3 -0.03 -0.02 -0.21 -0.04 1.79 1.49 1gwsA1 LYS 30 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1gwsA1 LYS 30 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1gwsA1 LYS 30 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 1gwsA1 LYS 30 HD3 -0.02 -0.02 -0.13 -0.04 1.68 1.47 1gwsA1 LYS 30 HE2 -0.01 -0.05 0.05 -0.04 2.99 2.95 1gwsA1 LYS 30 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1gwsA1 VAL 31 H -0.09 0.40 0.19 -0.55 8.24 8.18 1gwsA1 VAL 31 HA -0.06 0.36 0.91 -0.75 4.13 4.58 1gwsA1 VAL 31 HB -0.22 -0.14 0.17 -0.04 2.12 1.88 1gwsA1 VAL 31 HG13 -0.10 0.07 -0.07 -0.04 0.97 0.83 1gwsA1 VAL 31 HG23 -0.36 -0.00 -0.23 -0.04 0.95 0.32 1gwsA1 ALA 32 H -0.00 0.29 0.27 -0.55 8.40 8.41 1gwsA1 ALA 32 HA 0.03 0.08 0.68 -0.75 4.34 4.38 1gwsA1 ALA 32 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 1gwsA1 PHE 33 H 0.13 0.30 0.36 -0.55 8.34 8.58 1gwsA1 PHE 33 HA 0.02 0.13 0.74 -0.75 4.62 4.75 1gwsA1 PHE 33 HB2 -0.10 0.11 -0.15 -0.04 3.15 2.97 1gwsA1 PHE 33 HB3 -0.03 -0.05 0.12 -0.04 3.06 3.06 1gwsA1 PHE 33 HD2 -0.09 0.01 -0.08 -0.04 7.28 7.08 1gwsA1 PHE 33 HE2 -0.66 0.01 -0.06 -0.04 7.38 6.63 1gwsA1 PHE 33 HZ -0.55 0.02 -0.06 -0.04 7.32 6.69 1gwsA1 ARG 34 H -0.27 0.27 0.11 -0.55 8.46 8.02 1gwsA1 ARG 34 HA -0.01 0.28 1.01 -0.75 4.34 4.87 1gwsA1 ARG 34 HB2 -0.10 0.02 0.20 -0.04 1.90 1.98 1gwsA1 ARG 34 HB3 -0.03 -0.11 0.06 -0.04 1.80 1.68 1gwsA1 ARG 34 HG2 -0.00 0.03 -0.12 -0.04 1.67 1.53 1gwsA1 ARG 34 HG3 -0.02 0.03 -0.11 -0.04 1.67 1.53 1gwsA1 ARG 34 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1gwsA1 ARG 34 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1gwsA1 HIS 35 H 0.13 0.64 0.33 -0.55 8.41 8.95 1gwsA1 HIS 35 HA -0.13 0.13 0.29 -0.75 4.63 4.17 1gwsA1 HIS 35 HB2 0.19 0.13 0.11 -0.04 3.26 3.65 1gwsA1 HIS 35 HB3 0.10 -0.07 0.15 -0.04 3.20 3.34 1gwsA1 HIS 35 HD2 0.34 0.03 -0.04 -0.04 6.97 7.26 1gwsA1 HIS 35 HE1 0.16 0.04 -0.03 -0.04 7.75 7.88 1gwsA1 ASP 36 H 0.11 0.12 0.04 -0.55 8.40 8.13 1gwsA1 ASP 36 HA 0.12 0.13 0.58 -0.75 4.63 4.71 1gwsA1 ASP 36 HB2 0.07 0.02 0.13 -0.04 2.71 2.89 1gwsA1 ASP 36 HB3 0.06 0.12 0.08 -0.04 2.70 2.92 1gwsA1 GLN 37 H -0.03 0.06 -0.26 -0.55 8.47 7.70 1gwsA1 GLN 37 HA -0.07 0.10 0.45 -0.75 4.36 4.09 1gwsA1 GLN 37 HB2 -0.08 -0.03 0.09 -0.04 2.15 2.08 1gwsA1 GLN 37 HB3 -0.15 0.14 0.11 -0.04 2.02 2.07 1gwsA1 GLN 37 HG2 -0.27 0.02 -0.14 -0.04 2.40 1.96 1gwsA1 GLN 37 HG3 -0.13 0.01 0.04 -0.04 2.39 2.28 1gwsA1 GLN 37 HE21 -0.11 0.03 0.01 -0.04 6.97 6.86 1gwsA1 GLN 37 HE22 -0.24 0.03 0.02 -0.04 7.69 7.47 1gwsA1 HIS 38 H -0.07 0.20 -0.44 -0.55 8.41 7.55 1gwsA1 HIS 38 HA -0.08 0.11 0.42 -0.75 4.63 4.33 1gwsA1 HIS 38 HB2 -0.41 0.04 0.13 -0.04 3.26 2.99 1gwsA1 HIS 38 HB3 -0.04 0.01 -0.02 -0.04 3.20 3.10 1gwsA1 HIS 38 HD2 0.14 0.02 -0.01 -0.04 6.97 7.08 1gwsA1 HIS 38 HE1 -0.12 -0.00 0.02 -0.04 7.75 7.60 1gwsA1 THR 39 H 0.00 0.24 -0.11 -0.55 8.28 7.87 1gwsA1 THR 39 HA 0.05 0.07 0.35 -0.75 4.39 4.10 1gwsA1 THR 39 HB 0.04 0.25 0.32 -0.04 4.32 4.89 1gwsA1 THR 39 HG23 0.09 -0.00 -0.01 -0.04 1.22 1.25 1gwsA1 THR 40 H -0.00 0.45 -0.25 -0.55 8.28 7.93 1gwsA1 THR 40 HA 0.02 0.02 0.21 -0.75 4.39 3.88 1gwsA1 THR 40 HB -0.03 0.09 0.16 -0.04 4.32 4.50 1gwsA1 THR 40 HG23 -0.01 0.00 -0.18 -0.04 1.22 0.99 1gwsA1 ALA 41 H -0.04 0.28 -0.34 -0.55 8.40 7.76 1gwsA1 ALA 41 HA -0.02 0.05 0.34 -0.75 4.34 3.95 1gwsA1 ALA 41 HB3 -0.07 0.02 0.08 -0.04 1.41 1.41 1gwsA1 VAL 42 H 0.03 0.51 -0.14 -0.55 8.24 8.09 1gwsA1 VAL 42 HA 0.04 0.08 0.28 -0.75 4.13 3.77 1gwsA1 VAL 42 HB 0.07 -0.03 0.01 -0.04 2.12 2.12 1gwsA1 VAL 42 HG13 0.11 0.11 0.02 -0.04 0.97 1.16 1gwsA1 VAL 42 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.65 1gwsA1 THR 43 H 0.03 0.55 -0.17 -0.55 8.28 8.15 1gwsA1 THR 43 HA 0.03 0.29 0.67 -0.75 4.39 4.63 1gwsA1 THR 43 HB 0.02 0.19 0.21 -0.04 4.32 4.70 1gwsA1 THR 43 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 1gwsA1 GLY 44 H 0.01 0.49 -0.16 -0.55 8.43 8.22 1gwsA1 GLY 44 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1gwsA1 GLY 44 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 1gwsA1 MET 45 H 0.02 0.21 -0.81 -0.55 8.47 7.34 1gwsA1 MET 45 HA 0.01 0.10 0.64 -0.75 4.52 4.52 1gwsA1 MET 45 HB2 0.03 0.06 0.08 -0.04 2.15 2.28 1gwsA1 MET 45 HB3 0.02 -0.06 0.12 -0.04 2.03 2.07 1gwsA1 MET 45 HG2 0.02 -0.03 -0.00 -0.04 2.63 2.58 1gwsA1 MET 45 HG3 0.01 0.12 -0.07 -0.04 2.56 2.58 1gwsA1 MET 45 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.08 1gwsA1 GLY 46 H 0.02 0.61 -0.27 -0.55 8.43 8.24 1gwsA1 GLY 46 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 1gwsA1 GLY 46 HA3 0.01 0.06 0.64 -0.51 4.01 4.22 1gwsA1 LYS 47 H 0.03 0.54 0.15 -0.55 8.42 8.58 1gwsA1 LYS 47 HA 0.03 0.15 0.87 -0.75 4.32 4.61 1gwsA1 LYS 47 HB2 0.04 0.11 0.01 -0.04 1.87 1.98 1gwsA1 LYS 47 HB3 0.04 -0.07 -0.00 -0.04 1.79 1.71 1gwsA1 LYS 47 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 1gwsA1 LYS 47 HG3 0.02 0.09 -0.27 -0.04 1.46 1.26 1gwsA1 LYS 47 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 1gwsA1 LYS 47 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 1gwsA1 LYS 47 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1gwsA1 LYS 47 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1gwsA1 ASP 48 H 0.04 0.06 0.08 -0.55 8.40 8.04 1gwsA1 ASP 48 HA 0.05 0.30 0.89 -0.75 4.63 5.12 1gwsA1 ASP 48 HB2 0.05 -0.11 0.19 -0.04 2.71 2.80 1gwsA1 ASP 48 HB3 0.04 0.16 -0.17 -0.04 2.70 2.69 1gwsA1 CYS 49 H 0.08 0.22 0.14 -0.55 8.50 8.39 1gwsA1 CYS 49 HA 0.18 0.09 0.39 -0.75 4.58 4.48 1gwsA1 CYS 49 HB2 0.09 0.02 0.07 -0.04 2.97 3.11 1gwsA1 CYS 49 HB3 0.19 0.05 0.04 -0.04 2.97 3.21 1gwsA1 ALA 50 H 0.06 0.07 -0.17 -0.55 8.40 7.81 1gwsA1 ALA 50 HA 0.05 0.32 0.41 -0.75 4.34 4.37 1gwsA1 ALA 50 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1gwsA1 ALA 51 H 0.05 0.45 -0.54 -0.55 8.40 7.81 1gwsA1 ALA 51 HA -0.00 0.06 0.51 -0.75 4.34 4.15 1gwsA1 ALA 51 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 1gwsA1 CYS 52 H 0.00 0.46 -0.09 -0.55 8.50 8.33 1gwsA1 CYS 52 HA -0.31 0.20 0.88 -0.75 4.58 4.58 1gwsA1 CYS 52 HB2 -0.17 0.01 -0.01 -0.04 2.97 2.76 1gwsA1 CYS 52 HB3 0.12 -0.09 0.09 -0.04 2.97 3.04 1gwsA1 HIS 53 H 0.04 0.46 0.18 -0.55 8.41 8.55 1gwsA1 HIS 53 HA -0.05 0.22 1.40 -0.75 4.63 5.44 1gwsA1 HIS 53 HB2 0.03 -0.14 -0.01 -0.04 3.26 3.10 1gwsA1 HIS 53 HB3 0.02 0.28 0.11 -0.04 3.20 3.56 1gwsA1 HIS 53 HD2 0.11 -0.04 0.00 -0.04 6.97 7.00 1gwsA1 HIS 53 HE1 0.16 0.02 -0.28 -0.04 7.75 7.62 1gwsA1 LYS 54 H 0.01 0.12 0.15 -0.55 8.42 8.14 1gwsA1 LYS 54 HA -0.01 0.20 0.84 -0.75 4.32 4.60 1gwsA1 LYS 54 HB2 -0.03 -0.02 -0.07 -0.04 1.87 1.71 1gwsA1 LYS 54 HB3 -0.03 0.04 0.06 -0.04 1.79 1.82 1gwsA1 LYS 54 HG2 -0.07 0.10 -0.15 -0.04 1.46 1.30 1gwsA1 LYS 54 HG3 -0.11 -0.08 -0.17 -0.04 1.46 1.05 1gwsA1 LYS 54 HD2 -0.08 -0.10 -0.33 -0.04 1.69 1.13 1gwsA1 LYS 54 HD3 -0.06 0.00 -0.10 -0.04 1.68 1.48 1gwsA1 LYS 54 HE2 -0.14 0.13 -0.17 -0.04 2.99 2.76 1gwsA1 LYS 54 HE3 -0.08 -0.03 -0.08 -0.04 2.99 2.76 1gwsA1 SER 55 H 0.00 0.15 0.16 -0.55 8.46 8.23 1gwsA1 SER 55 HA 0.01 0.31 1.04 -0.75 4.49 5.10 1gwsA1 SER 55 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.85 1gwsA1 SER 55 HB3 0.00 -0.13 -0.20 -0.04 3.93 3.57 1gwsA1 LYS 56 H 0.00 0.58 0.16 -0.55 8.42 8.60 1gwsA1 LYS 56 HA -0.00 -0.02 0.44 -0.75 4.32 3.99 1gwsA1 LYS 56 HB2 -0.00 -0.00 -0.14 -0.04 1.87 1.68 1gwsA1 LYS 56 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 1gwsA1 LYS 56 HG2 -0.00 -0.03 0.26 -0.04 1.46 1.65 1gwsA1 LYS 56 HG3 -0.01 0.05 0.05 -0.04 1.46 1.52 1gwsA1 LYS 56 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1gwsA1 LYS 56 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1gwsA1 LYS 56 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 1gwsA1 LYS 56 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 1gwsA1 ASP 57 H -0.00 0.17 0.13 -0.55 8.40 8.16 1gwsA1 ASP 57 HA 0.00 0.05 0.32 -0.75 4.63 4.25 1gwsA1 ASP 57 HB2 -0.00 0.26 0.27 -0.04 2.71 3.19 1gwsA1 ASP 57 HB3 0.00 0.03 0.22 -0.04 2.70 2.91 1gwsA1 GLY 58 H 0.00 -0.02 -0.24 -0.55 8.43 7.63 1gwsA1 GLY 58 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 1gwsA1 GLY 58 HA3 0.00 0.21 0.65 -0.51 4.01 4.36 1gwsA1 LYS 59 H -0.00 0.11 -0.49 -0.55 8.42 7.49 1gwsA1 LYS 59 HA -0.00 0.24 1.05 -0.75 4.32 4.86 1gwsA1 LYS 59 HB2 -0.01 0.06 -0.17 -0.04 1.87 1.71 1gwsA1 LYS 59 HB3 -0.00 0.13 0.07 -0.04 1.79 1.94 1gwsA1 LYS 59 HG2 -0.01 0.05 -0.30 -0.04 1.46 1.16 1gwsA1 LYS 59 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1gwsA1 LYS 59 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1gwsA1 LYS 59 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1gwsA1 LYS 59 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1gwsA1 LYS 59 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.96 1gwsA1 MET 60 H -0.01 0.18 0.08 -0.55 8.47 8.18 1gwsA1 MET 60 HA 0.01 0.06 0.70 -0.75 4.52 4.53 1gwsA1 MET 60 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.14 1gwsA1 MET 60 HB3 -0.04 -0.00 -0.03 -0.04 2.03 1.92 1gwsA1 MET 60 HG2 -0.00 0.27 -0.07 -0.04 2.63 2.78 1gwsA1 MET 60 HG3 0.04 -0.04 -0.14 -0.04 2.56 2.37 1gwsA1 MET 60 HE3 -0.34 0.02 -0.10 -0.04 2.10 1.65 1gwsA1 SER 61 H 0.02 0.68 0.35 -0.55 8.46 8.96 1gwsA1 SER 61 HA 0.01 0.06 0.70 -0.75 4.49 4.51 1gwsA1 SER 61 HB2 0.02 0.00 0.13 -0.04 3.95 4.07 1gwsA1 SER 61 HB3 0.06 0.03 0.22 -0.04 3.93 4.20 1gwsA1 LEU 62 H 0.02 0.13 0.10 -0.55 8.37 8.08 1gwsA1 LEU 62 HA -0.14 0.14 0.53 -0.75 4.35 4.12 1gwsA1 LEU 62 HB2 0.04 -0.04 -0.02 -0.04 1.64 1.58 1gwsA1 LEU 62 HB3 0.03 -0.03 0.08 -0.04 1.64 1.68 1gwsA1 LEU 62 HG -0.00 0.04 0.00 -0.04 1.64 1.64 1gwsA1 LEU 62 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.92 1gwsA1 LEU 62 HD23 -0.08 0.03 -0.22 -0.04 0.89 0.58 1gwsA1 LYS 63 H 0.12 0.03 -0.40 -0.55 8.42 7.62 1gwsA1 LYS 63 HA 0.14 0.08 0.68 -0.75 4.32 4.47 1gwsA1 LYS 63 HB2 0.06 0.08 -0.09 -0.04 1.87 1.88 1gwsA1 LYS 63 HB3 0.05 0.04 -0.23 -0.04 1.79 1.61 1gwsA1 LYS 63 HG2 0.07 -0.02 -0.09 -0.04 1.46 1.37 1gwsA1 LYS 63 HG3 0.06 -0.05 -0.14 -0.04 1.46 1.29 1gwsA1 LYS 63 HD2 0.03 0.12 -0.32 -0.04 1.69 1.48 1gwsA1 LYS 63 HD3 0.03 -0.08 -0.33 -0.04 1.68 1.26 1gwsA1 LYS 63 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 1gwsA1 LYS 63 HE3 0.02 0.14 -0.04 -0.04 2.99 3.07 1gwsA1 PHE 64 H 0.16 0.08 0.06 -0.55 8.34 8.08 1gwsA1 PHE 64 HA -0.23 0.28 0.58 -0.75 4.62 4.50 1gwsA1 PHE 64 HB2 -0.15 -0.01 0.04 -0.04 3.15 2.99 1gwsA1 PHE 64 HB3 -0.22 -0.09 0.12 -0.04 3.06 2.83 1gwsA1 PHE 64 HD2 -0.40 -0.05 -0.10 -0.04 7.28 6.69 1gwsA1 PHE 64 HE2 -0.13 0.01 -0.05 -0.04 7.38 7.17 1gwsA1 PHE 64 HZ -0.09 0.06 -0.24 -0.04 7.32 7.01 1gwsA1 MET 65 H -0.39 0.75 0.40 -0.55 8.47 8.68 1gwsA1 MET 65 HA -0.33 0.03 0.25 -0.75 4.52 3.71 1gwsA1 MET 65 HB2 -0.73 0.02 -0.44 -0.04 2.15 0.96 1gwsA1 MET 65 HB3 -0.41 -0.03 0.16 -0.04 2.03 1.71 1gwsA1 MET 65 HG2 -2.09 -0.02 0.02 -0.04 2.63 0.50 1gwsA1 MET 65 HG3 -0.97 -0.01 -0.01 -0.04 2.56 1.52 1gwsA1 MET 65 HE3 -0.22 -0.03 -0.01 -0.04 2.10 1.81 1gwsA1 ARG 66 H -0.10 0.29 -0.22 -0.55 8.46 7.88 1gwsA1 ARG 66 HA -0.08 0.05 0.40 -0.75 4.34 3.96 1gwsA1 ARG 66 HB2 -0.05 -0.11 0.17 -0.04 1.90 1.87 1gwsA1 ARG 66 HB3 -0.11 0.20 -0.07 -0.04 1.80 1.77 1gwsA1 ARG 66 HG2 -0.05 -0.01 -0.35 -0.04 1.67 1.22 1gwsA1 ARG 66 HG3 -0.02 -0.10 -0.46 -0.04 1.67 1.06 1gwsA1 ARG 66 HD2 -0.06 -0.03 -0.06 -0.04 3.22 3.03 1gwsA1 ARG 66 HD3 -0.16 0.17 -0.10 -0.04 3.22 3.09 1gwsA1 LEU 67 H -0.03 0.11 0.14 -0.55 8.37 8.04 1gwsA1 LEU 67 HA -0.00 0.20 0.84 -0.75 4.35 4.63 1gwsA1 LEU 67 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.64 1gwsA1 LEU 67 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 1gwsA1 LEU 67 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 1gwsA1 LEU 67 HD13 -0.00 0.02 -0.16 -0.04 0.93 0.75 1gwsA1 LEU 67 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1gwsA1 ASP 68 H -0.01 0.05 0.10 -0.55 8.40 7.99 1gwsA1 ASP 68 HA 0.02 0.24 0.88 -0.75 4.63 5.01 1gwsA1 ASP 68 HB2 0.01 -0.05 -0.09 -0.04 2.71 2.54 1gwsA1 ASP 68 HB3 0.02 0.06 -0.07 -0.04 2.70 2.68 1gwsA1 ASP 69 H 0.05 0.24 0.04 -0.55 8.40 8.18 1gwsA1 ASP 69 HA 0.10 0.07 0.67 -0.75 4.63 4.72 1gwsA1 ASP 69 HB2 0.09 0.05 0.17 -0.04 2.71 2.98 1gwsA1 ASP 69 HB3 0.25 0.02 0.03 -0.04 2.70 2.96 1gwsA1 ASN 70 H 0.04 0.20 0.00 -0.55 8.53 8.22 1gwsA1 ASN 70 HA 0.07 0.17 0.32 -0.75 4.76 4.58 1gwsA1 ASN 70 HB2 -0.01 -0.06 0.09 -0.04 2.88 2.86 1gwsA1 ASN 70 HB3 -0.00 0.03 -0.05 -0.04 2.79 2.72 1gwsA1 ASN 70 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.94 1gwsA1 ASN 70 HD22 -0.02 0.02 0.02 -0.04 7.74 7.73 1gwsA1 SER 71 H -0.09 0.13 0.10 -0.55 8.46 8.05 1gwsA1 SER 71 HA -0.50 0.24 0.44 -0.75 4.49 3.91 1gwsA1 SER 71 HB2 -0.22 0.03 0.17 -0.04 3.95 3.89 1gwsA1 SER 71 HB3 -0.11 0.23 -0.15 -0.04 3.93 3.87 1gwsA1 ALA 72 H -0.91 0.28 0.16 -0.55 8.40 7.38 1gwsA1 ALA 72 HA -0.53 0.11 0.47 -0.75 4.34 3.64 1gwsA1 ALA 72 HB3 -0.26 0.05 0.09 -0.04 1.41 1.25 1gwsA1 ALA 73 H -0.22 0.11 -0.04 -0.55 8.40 7.71 1gwsA1 ALA 73 HA -0.08 0.14 0.46 -0.75 4.34 4.10 1gwsA1 ALA 73 HB3 -0.08 0.04 0.04 -0.04 1.41 1.37 1gwsA1 GLU 74 H -0.14 0.02 -0.29 -0.55 8.60 7.65 1gwsA1 GLU 74 HA -0.06 0.14 0.55 -0.75 4.29 4.17 1gwsA1 GLU 74 HB2 -0.07 0.02 0.06 -0.04 2.09 2.06 1gwsA1 GLU 74 HB3 -0.08 -0.10 0.12 -0.04 1.99 1.89 1gwsA1 GLU 74 HG2 -0.06 0.05 -0.08 -0.04 2.34 2.21 1gwsA1 GLU 74 HG3 -0.05 0.05 0.05 -0.04 2.34 2.35 1gwsA1 LEU 75 H -0.09 0.45 -0.04 -0.55 8.37 8.14 1gwsA1 LEU 75 HA -0.07 0.09 0.44 -0.75 4.35 4.04 1gwsA1 LEU 75 HB2 0.08 0.09 0.12 -0.04 1.64 1.89 1gwsA1 LEU 75 HB3 0.23 -0.04 -0.01 -0.04 1.64 1.78 1gwsA1 LEU 75 HG 0.05 0.06 0.09 -0.04 1.64 1.80 1gwsA1 LEU 75 HD13 0.31 -0.01 -0.14 -0.04 0.93 1.04 1gwsA1 LEU 75 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 1gwsA1 LYS 76 H -0.03 0.63 -0.08 -0.55 8.42 8.39 1gwsA1 LYS 76 HA -0.00 -0.00 0.38 -0.75 4.32 3.94 1gwsA1 LYS 76 HB2 -0.05 0.06 0.13 -0.04 1.87 1.97 1gwsA1 LYS 76 HB3 -0.06 0.06 0.09 -0.04 1.79 1.84 1gwsA1 LYS 76 HG2 -0.37 -0.05 0.10 -0.04 1.46 1.10 1gwsA1 LYS 76 HG3 -0.09 -0.00 0.01 -0.04 1.46 1.34 1gwsA1 LYS 76 HD2 -0.03 0.03 -0.09 -0.04 1.69 1.56 1gwsA1 LYS 76 HD3 -0.08 -0.04 -0.16 -0.04 1.68 1.36 1gwsA1 LYS 76 HE2 0.13 0.01 -0.03 -0.04 2.99 3.06 1gwsA1 LYS 76 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 1gwsA1 GLU 77 H -0.03 0.33 -0.45 -0.55 8.60 7.91 1gwsA1 GLU 77 HA 0.03 0.04 0.50 -0.75 4.29 4.09 1gwsA1 GLU 77 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1gwsA1 GLU 77 HB3 -0.03 0.08 0.17 -0.04 1.99 2.18 1gwsA1 GLU 77 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1gwsA1 GLU 77 HG3 -0.00 0.00 -0.16 -0.04 2.34 2.14 1gwsA1 ILE 78 H -0.05 0.47 -0.08 -0.55 8.25 8.05 1gwsA1 ILE 78 HA -0.06 0.03 0.42 -0.75 4.18 3.81 1gwsA1 ILE 78 HB -0.20 0.01 0.24 -0.04 1.89 1.90 1gwsA1 ILE 78 HG12 -0.13 0.10 0.08 -0.04 1.49 1.50 1gwsA1 ILE 78 HG13 -0.08 -0.06 0.08 -0.04 1.21 1.11 1gwsA1 ILE 78 HG23 -0.24 0.01 -0.14 -0.04 0.93 0.53 1gwsA1 ILE 78 HD13 -0.10 -0.04 -0.13 -0.04 0.88 0.57 1gwsA1 TYR 79 H 0.03 0.57 -0.08 -0.55 8.29 8.26 1gwsA1 TYR 79 HA 0.19 0.06 0.31 -0.75 4.56 4.37 1gwsA1 TYR 79 HB2 -0.12 0.07 0.11 -0.04 3.06 3.07 1gwsA1 TYR 79 HB3 -0.08 -0.01 -0.08 -0.04 2.98 2.77 1gwsA1 TYR 79 HD2 -0.23 0.04 -0.09 -0.04 7.15 6.83 1gwsA1 TYR 79 HE2 -0.15 -0.05 -0.04 -0.04 6.85 6.57 1gwsA1 HIS 80 H 0.12 0.51 -0.07 -0.55 8.41 8.42 1gwsA1 HIS 80 HA 0.05 -0.00 0.42 -0.75 4.63 4.34 1gwsA1 HIS 80 HB2 0.06 0.12 0.19 -0.04 3.26 3.59 1gwsA1 HIS 80 HB3 0.04 -0.03 0.03 -0.04 3.20 3.19 1gwsA1 HIS 80 HD2 0.03 -0.04 -0.09 -0.04 6.97 6.83 1gwsA1 HIS 80 HE1 0.09 -0.02 -0.00 -0.04 7.75 7.77 1gwsA1 ALA 81 H 0.12 0.67 -0.09 -0.55 8.40 8.55 1gwsA1 ALA 81 HA 0.06 -0.03 0.32 -0.75 4.34 3.93 1gwsA1 ALA 81 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 1gwsA1 ASN 82 H 0.11 0.53 -0.16 -0.55 8.53 8.47 1gwsA1 ASN 82 HA 0.04 0.13 0.72 -0.75 4.76 4.90 1gwsA1 ASN 82 HB2 0.16 0.07 0.08 -0.04 2.88 3.15 1gwsA1 ASN 82 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.77 1gwsA1 ASN 82 HD21 -0.12 -0.09 0.06 -0.04 7.03 6.85 1gwsA1 ASN 82 HD22 -0.08 0.45 0.20 -0.04 7.74 8.27 1gwsA1 CYS 83 H 0.17 0.74 0.08 -0.55 8.50 8.94 1gwsA1 CYS 83 HA -0.02 0.04 0.59 -0.75 4.58 4.43 1gwsA1 CYS 83 HB2 -0.02 0.01 0.14 -0.04 2.97 3.06 1gwsA1 CYS 83 HB3 -0.20 -0.05 0.01 -0.04 2.97 2.69 1gwsA1 ILE 84 H 0.00 0.50 -0.01 -0.55 8.25 8.19 1gwsA1 ILE 84 HA -0.15 0.11 0.47 -0.75 4.18 3.86 1gwsA1 ILE 84 HB 0.01 0.23 0.15 -0.04 1.89 2.24 1gwsA1 ILE 84 HG12 -0.04 0.04 -0.13 -0.04 1.49 1.32 1gwsA1 ILE 84 HG13 -0.02 -0.02 0.07 -0.04 1.21 1.20 1gwsA1 ILE 84 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1gwsA1 ILE 84 HD13 -0.15 -0.03 -0.03 -0.04 0.88 0.62 1gwsA1 GLY 85 H 0.02 0.43 -0.18 -0.55 8.43 8.15 1gwsA1 GLY 85 HA2 0.03 -0.05 0.35 -0.51 4.01 3.82 1gwsA1 GLY 85 HA3 0.03 0.19 0.35 -0.51 4.01 4.06 1gwsA1 CYS 86 H 0.03 0.41 -0.32 -0.55 8.50 8.07 1gwsA1 CYS 86 HA 0.07 0.02 0.50 -0.75 4.58 4.42 1gwsA1 CYS 86 HB2 0.09 0.05 0.12 -0.04 2.97 3.19 1gwsA1 CYS 86 HB3 0.12 0.12 0.13 -0.04 2.97 3.29 1gwsA1 HIS 87 H 0.04 0.42 -0.09 -0.55 8.41 8.24 1gwsA1 HIS 87 HA 0.04 -0.09 0.38 -0.75 4.63 4.21 1gwsA1 HIS 87 HB2 0.04 0.07 0.14 -0.04 3.26 3.48 1gwsA1 HIS 87 HB3 0.03 0.11 -0.10 -0.04 3.20 3.19 1gwsA1 HIS 87 HD2 0.11 -0.06 -0.04 -0.04 6.97 6.93 1gwsA1 HIS 87 HE1 0.11 -0.02 0.03 -0.04 7.75 7.82 1gwsA1 THR 88 H 0.09 0.59 -0.25 -0.55 8.28 8.17 1gwsA1 THR 88 HA 0.06 -0.00 0.46 -0.75 4.39 4.16 1gwsA1 THR 88 HB 0.04 0.17 0.13 -0.04 4.32 4.62 1gwsA1 THR 88 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.08 1gwsA1 ASP 89 H 0.05 0.57 0.03 -0.55 8.40 8.51 1gwsA1 ASP 89 HA 0.03 0.00 0.41 -0.75 4.63 4.32 1gwsA1 ASP 89 HB2 0.04 0.07 0.15 -0.04 2.71 2.94 1gwsA1 ASP 89 HB3 0.03 -0.02 0.03 -0.04 2.70 2.69 1gwsA1 LEU 90 H 0.06 0.60 -0.17 -0.55 8.37 8.32 1gwsA1 LEU 90 HA 0.03 0.02 0.32 -0.75 4.35 3.96 1gwsA1 LEU 90 HB2 0.05 0.05 0.13 -0.04 1.64 1.84 1gwsA1 LEU 90 HB3 0.01 0.09 -0.10 -0.04 1.64 1.61 1gwsA1 LEU 90 HG 0.06 0.01 0.05 -0.04 1.64 1.71 1gwsA1 LEU 90 HD13 0.06 0.00 -0.04 -0.04 0.93 0.92 1gwsA1 LEU 90 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1gwsA1 ALA 91 H 0.04 0.47 -0.22 -0.55 8.40 8.14 1gwsA1 ALA 91 HA 0.00 0.11 0.31 -0.75 4.34 4.02 1gwsA1 ALA 91 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1gwsA1 LYS 92 H 0.02 0.43 -0.41 -0.55 8.42 7.91 1gwsA1 LYS 92 HA 0.01 -0.02 0.39 -0.75 4.32 3.95 1gwsA1 LYS 92 HB2 0.01 -0.10 0.08 -0.04 1.87 1.82 1gwsA1 LYS 92 HB3 0.02 0.20 0.21 -0.04 1.79 2.18 1gwsA1 LYS 92 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 1gwsA1 LYS 92 HG3 0.01 -0.06 0.07 -0.04 1.46 1.44 1gwsA1 LYS 92 HD2 0.01 -0.06 0.00 -0.04 1.69 1.60 1gwsA1 LYS 92 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1gwsA1 LYS 92 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 1gwsA1 LYS 92 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1gwsA1 ALA 93 H 0.01 0.40 -0.47 -0.55 8.40 7.79 1gwsA1 ALA 93 HA 0.01 0.10 0.73 -0.75 4.34 4.43 1gwsA1 ALA 93 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1gwsA1 GLY 94 H 0.00 0.36 -0.32 -0.55 8.43 7.93 1gwsA1 GLY 94 HA2 -0.00 0.00 0.28 -0.51 4.01 3.78 1gwsA1 GLY 94 HA3 -0.00 0.01 0.50 -0.51 4.01 4.01 1gwsA1 LYS 95 H 0.00 0.40 -0.16 -0.55 8.42 8.11 1gwsA1 LYS 95 HA -0.01 0.11 0.72 -0.75 4.32 4.40 1gwsA1 LYS 95 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 1gwsA1 LYS 95 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1gwsA1 LYS 95 HG2 0.00 0.09 -0.23 -0.04 1.46 1.29 1gwsA1 LYS 95 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.38 1gwsA1 LYS 95 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.64 1gwsA1 LYS 95 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 1gwsA1 LYS 95 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1gwsA1 LYS 95 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1gwsA1 LYS 96 H -0.02 0.07 0.13 -0.55 8.42 8.04 1gwsA1 LYS 96 HA -0.04 0.06 0.48 -0.75 4.32 4.07 1gwsA1 LYS 96 HB2 -0.05 0.01 0.08 -0.04 1.87 1.87 1gwsA1 LYS 96 HB3 -0.03 0.00 0.12 -0.04 1.79 1.84 1gwsA1 LYS 96 HG2 -0.03 -0.02 0.10 -0.04 1.46 1.46 1gwsA1 LYS 96 HG3 -0.06 0.01 -0.09 -0.04 1.46 1.28 1gwsA1 LYS 96 HD2 -0.03 0.00 0.03 -0.04 1.69 1.65 1gwsA1 LYS 96 HD3 -0.03 0.01 0.01 -0.04 1.68 1.62 1gwsA1 LYS 96 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.84 1gwsA1 LYS 96 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 1gwsA1 THR 97 H -0.08 0.20 0.18 -0.55 8.28 8.04 1gwsA1 THR 97 HA -0.11 0.13 0.79 -0.75 4.39 4.44 1gwsA1 THR 97 HB -0.03 0.14 -0.57 -0.04 4.32 3.82 1gwsA1 THR 97 HG23 -0.05 0.03 -0.23 -0.04 1.22 0.92 1gwsA1 GLY 98 H -0.49 0.10 0.13 -0.55 8.43 7.62 1gwsA1 GLY 98 HA2 -0.35 0.14 0.61 -0.51 4.01 3.91 1gwsA1 GLY 98 HA3 -1.55 0.03 0.32 -0.51 4.01 2.30 1gwsA1 PRO 99 HA 0.02 -0.02 0.40 -0.51 4.44 4.33 1gwsA1 PRO 99 HB2 0.13 0.01 -0.06 -0.04 2.28 2.32 1gwsA1 PRO 99 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 1gwsA1 PRO 99 HG2 0.09 0.10 -0.12 -0.04 2.03 2.06 1gwsA1 PRO 99 HG3 0.03 0.06 -0.01 -0.04 2.03 2.07 1gwsA1 PRO 99 HD2 0.19 0.08 0.16 -0.04 3.68 4.08 1gwsA1 PRO 99 HD3 -0.06 0.13 0.19 -0.04 3.65 3.87 1gwsA1 GLN 100 H 0.04 0.04 0.14 -0.55 8.47 8.14 1gwsA1 GLN 100 HA 0.09 0.25 0.66 -0.75 4.36 4.61 1gwsA1 GLN 100 HB2 0.02 -0.09 -0.01 -0.04 2.15 2.04 1gwsA1 GLN 100 HB3 0.03 -0.13 0.10 -0.04 2.02 1.98 1gwsA1 GLN 100 HG2 0.02 0.05 -0.00 -0.04 2.40 2.43 1gwsA1 GLN 100 HG3 0.02 0.00 -0.00 -0.04 2.39 2.37 1gwsA1 GLN 100 HE21 0.08 0.30 -0.36 -0.04 6.97 6.95 1gwsA1 GLN 100 HE22 0.03 0.32 -0.18 -0.04 7.69 7.83 1gwsA1 ASP 101 H 0.02 0.19 0.11 -0.55 8.40 8.16 1gwsA1 ASP 101 HA -0.03 0.13 -0.05 -0.75 4.63 3.92 1gwsA1 ASP 101 HB2 -0.03 0.03 0.05 -0.04 2.71 2.72 1gwsA1 ASP 101 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 1gwsA1 GLY 102 H 0.00 0.05 -0.18 -0.55 8.43 7.76 1gwsA1 GLY 102 HA2 -0.01 0.13 0.48 -0.51 4.01 4.11 1gwsA1 GLY 102 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 1gwsA1 GLU 103 H 0.01 0.60 -0.44 -0.55 8.60 8.23 1gwsA1 GLU 103 HA 0.02 0.17 0.76 -0.75 4.29 4.48 1gwsA1 GLU 103 HB2 0.03 0.05 0.18 -0.04 2.09 2.31 1gwsA1 GLU 103 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 1gwsA1 GLU 103 HG2 0.01 0.04 -0.16 -0.04 2.34 2.19 1gwsA1 GLU 103 HG3 0.02 -0.10 -0.01 -0.04 2.34 2.21 1gwsA1 CYS 104 H 0.02 0.38 -0.20 -0.55 8.50 8.16 1gwsA1 CYS 104 HA 0.11 0.05 0.20 -0.75 4.58 4.18 1gwsA1 CYS 104 HB2 0.03 -0.02 0.10 -0.04 2.97 3.04 1gwsA1 CYS 104 HB3 0.06 0.00 0.05 -0.04 2.97 3.04 1gwsA1 ARG 105 H 0.04 0.09 -0.06 -0.55 8.46 7.98 1gwsA1 ARG 105 HA 0.09 0.31 0.45 -0.75 4.34 4.45 1gwsA1 ARG 105 HB2 0.03 -0.03 0.12 -0.04 1.90 1.97 1gwsA1 ARG 105 HB3 0.03 -0.04 -0.00 -0.04 1.80 1.74 1gwsA1 ARG 105 HG2 0.03 -0.03 -0.09 -0.04 1.67 1.53 1gwsA1 ARG 105 HG3 0.04 0.18 0.16 -0.04 1.67 2.01 1gwsA1 ARG 105 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 1gwsA1 ARG 105 HD3 0.02 -0.01 0.05 -0.04 3.22 3.23 1gwsA1 SER 106 H 0.04 0.32 -0.36 -0.55 8.46 7.91 1gwsA1 SER 106 HA 0.02 0.09 0.46 -0.75 4.49 4.31 1gwsA1 SER 106 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 1gwsA1 SER 106 HB3 0.02 -0.00 0.07 -0.04 3.93 3.97 1gwsA1 CYS 107 H 0.03 0.25 -0.17 -0.55 8.50 8.06 1gwsA1 CYS 107 HA -0.00 0.17 0.91 -0.75 4.58 4.90 1gwsA1 CYS 107 HB2 -0.11 0.04 0.11 -0.04 2.97 2.97 1gwsA1 CYS 107 HB3 -0.23 -0.04 -0.05 -0.04 2.97 2.61 1gwsA1 HIS 108 H 0.06 0.45 0.09 -0.55 8.41 8.46 1gwsA1 HIS 108 HA -0.00 0.14 0.30 -0.75 4.63 4.31 1gwsA1 HIS 108 HB2 0.01 0.07 0.09 -0.04 3.26 3.40 1gwsA1 HIS 108 HB3 0.01 -0.05 0.08 -0.04 3.20 3.19 1gwsA1 HIS 108 HD2 0.03 0.01 0.06 -0.04 6.97 7.03 1gwsA1 HIS 108 HE1 -0.00 -0.07 -0.04 -0.04 7.75 7.59 1gwsA1 ASN 109 H 0.04 0.38 0.07 -0.55 8.53 8.47 1gwsA1 ASN 109 HA 0.04 0.14 0.74 -0.75 4.76 4.93 1gwsA1 ASN 109 HB2 0.03 0.19 -0.21 -0.04 2.88 2.85 1gwsA1 ASN 109 HB3 0.02 -0.01 0.11 -0.04 2.79 2.87 1gwsA1 ASN 109 HD21 0.01 -0.08 -0.00 -0.04 7.03 6.92 1gwsA1 ASN 109 HD22 0.01 0.09 0.02 -0.04 7.74 7.82 1gwsA1 PRO 110 HA 0.02 0.09 0.45 -0.51 4.44 4.48 1gwsA1 PRO 110 HB2 0.01 0.02 -0.03 -0.04 2.28 2.25 1gwsA1 PRO 110 HB3 0.01 0.00 0.10 -0.04 2.02 2.10 1gwsA1 PRO 110 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 1gwsA1 PRO 110 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1gwsA1 PRO 110 HD2 0.03 0.11 0.31 -0.04 3.68 4.08 1gwsA1 PRO 110 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 1gwsA1 LYS 111 H 0.01 0.05 -0.25 -0.55 8.42 7.69 1gwsA1 LYS 111 HA 0.01 0.08 0.05 -0.75 4.32 3.71 1gwsA1 LYS 111 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 1gwsA1 LYS 111 HB3 0.01 -0.06 -0.06 -0.04 1.79 1.64 1gwsA1 LYS 111 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.41 1gwsA1 LYS 111 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.39 1gwsA1 LYS 111 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1gwsA1 LYS 111 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1gwsA1 LYS 111 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1gwsA1 LYS 111 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1gwsA1 PRO 112 HA 0.01 -0.03 0.29 -0.51 4.44 4.20 1gwsA1 PRO 112 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 1gwsA1 PRO 112 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1gwsA1 PRO 112 HG2 0.01 0.13 0.03 -0.04 2.03 2.16 1gwsA1 PRO 112 HG3 0.01 -0.00 0.06 -0.04 2.03 2.06 1gwsA1 PRO 112 HD2 0.01 0.13 -0.37 -0.04 3.68 3.41 1gwsA1 PRO 112 HD3 0.01 0.04 0.05 -0.04 3.65 3.71 1gwsA1 SER 113 H 0.01 -0.03 0.26 -0.55 8.46 8.15 1gwsA1 SER 113 HA 0.01 0.09 0.54 -0.75 4.49 4.37 1gwsA1 SER 113 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1gwsA1 SER 113 HB3 0.01 0.03 0.20 -0.04 3.93 4.13 1gwsA1 ALA 114 H 0.01 0.04 -0.07 -0.55 8.40 7.83 1gwsA1 ALA 114 HA 0.01 0.17 0.15 -0.75 4.34 3.92 1gwsA1 ALA 114 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 1gwsA1 ALA 115 H 0.02 0.13 0.17 -0.55 8.40 8.18 1gwsA1 ALA 115 HA 0.02 0.09 0.36 -0.75 4.34 4.06 1gwsA1 ALA 115 HB3 0.02 0.11 0.34 -0.04 1.41 1.84 1gwsA1 SER 116 H 0.04 0.07 0.16 -0.55 8.46 8.18 1gwsA1 SER 116 HA 0.07 0.40 1.12 -0.75 4.49 5.33 1gwsA1 SER 116 HB2 0.04 0.01 0.05 -0.04 3.95 4.01 1gwsA1 SER 116 HB3 0.04 -0.01 0.15 -0.04 3.93 4.08 1gwsA1 SER 117 H 0.11 0.69 0.05 -0.55 8.46 8.76 1gwsA1 SER 117 HA 0.09 0.22 0.79 -0.75 4.49 4.83 1gwsA1 SER 117 HB2 0.05 0.02 0.09 -0.04 3.95 4.06 1gwsA1 SER 117 HB3 0.05 -0.00 -0.15 -0.04 3.93 3.78 1gwsA1 TRP 118 H 0.29 -0.01 -0.14 -0.55 7.97 7.56 1gwsA1 TRP 118 HA 0.05 0.08 0.24 -0.75 4.62 4.24 1gwsA1 TRP 118 HB2 -0.02 -0.11 0.11 -0.04 3.23 3.17 1gwsA1 TRP 118 HB3 -0.01 -0.01 0.06 -0.04 3.23 3.22 1gwsA1 TRP 118 HD1 -0.28 0.12 0.04 -0.04 7.22 7.05 1gwsA1 TRP 118 HE1 -1.16 -0.03 -0.05 -0.04 10.20 8.92 1gwsA1 TRP 118 HE3 0.02 0.03 -0.43 -0.04 7.59 7.17 1gwsA1 TRP 118 HZ2 0.03 -0.02 -0.08 -0.04 7.44 7.33 1gwsA1 TRP 118 HZ3 0.03 -0.00 -0.07 -0.04 7.13 7.05 1gwsA1 TRP 118 HH2 0.05 -0.01 -0.04 -0.04 7.19 7.14 1gwsA1 LYS 119 H -0.80 0.24 0.24 -0.55 8.42 7.55 1gwsA1 LYS 119 HA -0.34 0.01 0.67 -0.75 4.32 3.89 1gwsA1 LYS 119 HB2 -0.10 0.08 -0.08 -0.04 1.87 1.73 1gwsA1 LYS 119 HB3 -0.22 0.08 0.05 -0.04 1.79 1.66 1gwsA1 LYS 119 HG2 -0.16 0.29 -0.09 -0.04 1.46 1.45 1gwsA1 LYS 119 HG3 -0.10 -0.12 0.09 -0.04 1.46 1.29 1gwsA1 LYS 119 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1gwsA1 LYS 119 HD3 -0.08 -0.01 -0.03 -0.04 1.68 1.52 1gwsA1 LYS 119 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 1gwsA1 LYS 119 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.90 1gwsA1 GLU 120 H -0.46 0.07 0.10 -0.55 8.60 7.77 1gwsA1 GLU 120 HA -0.36 -0.03 0.40 -0.75 4.29 3.55 1gwsA1 GLU 120 HB2 0.09 -0.02 0.12 -0.04 2.09 2.23 1gwsA1 GLU 120 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 1gwsA1 GLU 120 HG2 0.05 0.04 -0.13 -0.04 2.34 2.26 1gwsA1 GLU 120 HG3 0.12 -0.02 0.09 -0.04 2.34 2.48 1gwsA1 ILE 121 H -0.04 0.10 0.21 -0.55 8.25 7.97 1gwsA1 ILE 121 HA -0.02 0.27 0.76 -0.75 4.18 4.43 1gwsA1 ILE 121 HB -0.15 0.26 0.06 -0.04 1.89 2.02 1gwsA1 ILE 121 HG12 0.11 -0.06 -0.09 -0.04 1.49 1.41 1gwsA1 ILE 121 HG13 0.11 -0.03 0.20 -0.04 1.21 1.45 1gwsA1 ILE 121 HG23 -0.08 -0.05 -0.08 -0.04 0.93 0.68 1gwsA1 ILE 121 HD13 0.16 0.03 0.07 -0.04 0.88 1.10 1gwsA1 GLY 122 H 0.10 0.35 0.16 -0.55 8.43 8.49 1gwsA1 GLY 122 HA2 0.07 0.11 0.63 -0.51 4.01 4.30 1gwsA1 GLY 122 HA3 0.09 0.03 0.23 -0.51 4.01 3.85 1gwsA1 PHE 123 H 0.22 0.12 0.12 -0.55 8.34 8.25 1gwsA1 PHE 123 HA 0.05 0.16 0.88 -0.75 4.62 4.96 1gwsA1 PHE 123 HB2 0.08 -0.09 0.16 -0.04 3.15 3.26 1gwsA1 PHE 123 HB3 0.14 0.10 -0.04 -0.04 3.06 3.22 1gwsA1 PHE 123 HD2 0.03 -0.04 -0.22 -0.04 7.28 7.01 1gwsA1 PHE 123 HE2 -0.35 0.03 -0.05 -0.04 7.38 6.96 1gwsA1 PHE 123 HZ -1.00 0.04 -0.04 -0.04 7.32 6.27 1gwsA1 ASP 124 H 0.10 0.14 0.14 -0.55 8.40 8.23 1gwsA1 ASP 124 HA 0.10 0.21 0.83 -0.75 4.63 5.01 1gwsA1 ASP 124 HB2 0.06 0.12 0.27 -0.04 2.71 3.12 1gwsA1 ASP 124 HB3 0.07 0.06 0.09 -0.04 2.70 2.89 1gwsA1 LYS 125 H 0.06 0.70 0.31 -0.55 8.42 8.94 1gwsA1 LYS 125 HA 0.10 0.02 0.52 -0.75 4.32 4.20 1gwsA1 LYS 125 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 1gwsA1 LYS 125 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.73 1gwsA1 LYS 125 HG2 0.03 0.05 0.15 -0.04 1.46 1.65 1gwsA1 LYS 125 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.39 1gwsA1 LYS 125 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 1gwsA1 LYS 125 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1gwsA1 LYS 125 HE2 0.01 0.10 0.14 -0.04 2.99 3.20 1gwsA1 LYS 125 HE3 0.00 -0.10 0.03 -0.04 2.99 2.89 1gwsA1 SER 126 H 0.05 0.14 -0.07 -0.55 8.46 8.03 1gwsA1 SER 126 HA 0.09 0.15 0.47 -0.75 4.49 4.44 1gwsA1 SER 126 HB2 0.04 0.30 0.20 -0.04 3.95 4.45 1gwsA1 SER 126 HB3 0.03 -0.01 0.16 -0.04 3.93 4.07 1gwsA1 LEU 127 H -0.02 0.07 -0.17 -0.55 8.37 7.71 1gwsA1 LEU 127 HA -0.16 0.14 0.40 -0.75 4.35 3.98 1gwsA1 LEU 127 HB2 -0.12 0.03 0.13 -0.04 1.64 1.64 1gwsA1 LEU 127 HB3 -0.29 -0.07 0.13 -0.04 1.64 1.37 1gwsA1 LEU 127 HG -0.93 -0.03 -0.04 -0.04 1.64 0.60 1gwsA1 LEU 127 HD13 -0.28 0.02 0.06 -0.04 0.93 0.68 1gwsA1 LEU 127 HD23 -0.09 0.02 0.02 -0.04 0.89 0.79 1gwsA1 HIS 128 H 0.04 0.28 -0.48 -0.55 8.41 7.71 1gwsA1 HIS 128 HA -0.21 0.06 0.51 -0.75 4.63 4.24 1gwsA1 HIS 128 HB2 0.19 0.01 0.02 -0.04 3.26 3.44 1gwsA1 HIS 128 HB3 0.11 0.09 0.11 -0.04 3.20 3.47 1gwsA1 HIS 128 HD2 0.38 -0.04 -0.03 -0.04 6.97 7.25 1gwsA1 HIS 128 HE1 0.18 -0.02 -0.06 -0.04 7.75 7.79 1gwsA1 TYR 129 H 0.22 0.50 -0.06 -0.55 8.29 8.40 1gwsA1 TYR 129 HA 0.11 -0.02 0.35 -0.75 4.56 4.24 1gwsA1 TYR 129 HB2 0.05 0.04 0.08 -0.04 3.06 3.19 1gwsA1 TYR 129 HB3 0.01 0.06 0.11 -0.04 2.98 3.13 1gwsA1 TYR 129 HD2 0.03 -0.04 -0.05 -0.04 7.15 7.06 1gwsA1 TYR 129 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1gwsA1 ARG 130 H -0.04 0.48 -0.14 -0.55 8.46 8.20 1gwsA1 ARG 130 HA -0.32 0.02 0.31 -0.75 4.34 3.60 1gwsA1 ARG 130 HB2 -0.26 0.05 0.01 -0.04 1.90 1.67 1gwsA1 ARG 130 HB3 -0.23 -0.02 0.02 -0.04 1.80 1.53 1gwsA1 ARG 130 HG2 -0.09 -0.07 -0.03 -0.04 1.67 1.45 1gwsA1 ARG 130 HG3 -0.07 0.28 0.08 -0.04 1.67 1.92 1gwsA1 ARG 130 HD2 -0.05 -0.04 -0.13 -0.04 3.22 2.95 1gwsA1 ARG 130 HD3 -0.11 0.02 -0.03 -0.04 3.22 3.07 1gwsA1 HIS 131 H -0.04 0.27 -0.48 -0.55 8.41 7.63 1gwsA1 HIS 131 HA -0.14 0.09 0.61 -0.75 4.63 4.44 1gwsA1 HIS 131 HB2 -0.19 0.05 0.12 -0.04 3.26 3.20 1gwsA1 HIS 131 HB3 -0.09 -0.03 -0.05 -0.04 3.20 2.99 1gwsA1 HIS 131 HD2 0.04 0.01 -0.04 -0.04 6.97 6.93 1gwsA1 HIS 131 HE1 -0.26 -0.04 -0.02 -0.04 7.75 7.39 1gwsA1 VAL 132 H -0.01 0.42 0.02 -0.55 8.24 8.11 1gwsA1 VAL 132 HA -0.00 -0.02 0.46 -0.75 4.13 3.82 1gwsA1 VAL 132 HB 0.13 0.09 0.17 -0.04 2.12 2.46 1gwsA1 VAL 132 HG13 0.13 -0.03 -0.14 -0.04 0.97 0.89 1gwsA1 VAL 132 HG23 0.21 0.01 0.02 -0.04 0.95 1.14 1gwsA1 ALA 133 H -0.35 0.63 -0.17 -0.55 8.40 7.97 1gwsA1 ALA 133 HA -0.13 0.04 0.34 -0.75 4.34 3.84 1gwsA1 ALA 133 HB3 -0.70 -0.02 0.06 -0.04 1.41 0.70 1gwsA1 SER 134 H -0.12 0.41 -0.88 -0.55 8.46 7.32 1gwsA1 SER 134 HA -0.12 0.06 0.85 -0.75 4.49 4.52 1gwsA1 SER 134 HB2 -0.17 0.14 0.07 -0.04 3.95 3.95 1gwsA1 SER 134 HB3 -0.10 0.30 0.16 -0.04 3.93 4.25 1gwsA1 LYS 135 H -0.07 0.13 0.19 -0.55 8.42 8.11 1gwsA1 LYS 135 HA -0.04 0.20 0.34 -0.75 4.32 4.07 1gwsA1 LYS 135 HB2 -0.04 0.00 0.13 -0.04 1.87 1.92 1gwsA1 LYS 135 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.74 1gwsA1 LYS 135 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.37 1gwsA1 LYS 135 HG3 -0.02 0.03 0.09 -0.04 1.46 1.52 1gwsA1 LYS 135 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.62 1gwsA1 LYS 135 HD3 -0.02 0.07 0.02 -0.04 1.68 1.71 1gwsA1 LYS 135 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1gwsA1 LYS 135 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1gwsA1 ALA 136 H -0.05 0.05 -0.17 -0.55 8.40 7.68 1gwsA1 ALA 136 HA -0.03 0.09 0.52 -0.75 4.34 4.17 1gwsA1 ALA 136 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.40 1gwsA1 ILE 137 H -0.04 0.39 -0.55 -0.55 8.25 7.50 1gwsA1 ILE 137 HA -0.02 0.10 0.96 -0.75 4.18 4.46 1gwsA1 ILE 137 HB -0.04 0.16 0.19 -0.04 1.89 2.17 1gwsA1 ILE 137 HG12 0.01 -0.00 -0.13 -0.04 1.49 1.32 1gwsA1 ILE 137 HG13 -0.03 -0.19 -0.24 -0.04 1.21 0.71 1gwsA1 ILE 137 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.77 1gwsA1 ILE 137 HD13 0.03 0.06 0.02 -0.04 0.88 0.95 1gwsA1 LYS 138 H -0.03 0.11 0.00 -0.55 8.42 7.95 1gwsA1 LYS 138 HA -0.03 0.10 0.36 -0.75 4.32 4.00 1gwsA1 LYS 138 HB2 -0.02 -0.07 0.13 -0.04 1.87 1.86 1gwsA1 LYS 138 HB3 -0.02 0.14 0.04 -0.04 1.79 1.90 1gwsA1 LYS 138 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.37 1gwsA1 LYS 138 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.45 1gwsA1 LYS 138 HD2 -0.02 0.18 -0.14 -0.04 1.69 1.66 1gwsA1 LYS 138 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.61 1gwsA1 LYS 138 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 1gwsA1 LYS 138 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 1gwsA1 PRO 139 HA -0.09 0.05 0.27 -0.51 4.44 4.16 1gwsA1 PRO 139 HB2 -0.01 -0.07 -0.08 -0.04 2.28 2.08 1gwsA1 PRO 139 HB3 -0.02 -0.02 -0.37 -0.04 2.02 1.57 1gwsA1 PRO 139 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1gwsA1 PRO 139 HG3 -0.02 0.06 0.01 -0.04 2.03 2.04 1gwsA1 PRO 139 HD2 -0.02 0.01 0.18 -0.04 3.68 3.82 1gwsA1 PRO 139 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 1gwsA1 VAL 140 H -0.11 0.52 0.24 -0.55 8.24 8.35 1gwsA1 VAL 140 HA 0.01 0.10 0.62 -0.75 4.13 4.11 1gwsA1 VAL 140 HB -0.19 -0.17 -0.03 -0.04 2.12 1.69 1gwsA1 VAL 140 HG13 0.07 0.00 -0.26 -0.04 0.97 0.74 1gwsA1 VAL 140 HG23 -0.05 0.09 -0.30 -0.04 0.95 0.64 1gwsA1 GLY 141 H 0.09 0.20 0.07 -0.55 8.43 8.24 1gwsA1 GLY 141 HA2 0.15 0.02 0.34 -0.51 4.01 4.01 1gwsA1 GLY 141 HA3 0.33 0.05 0.35 -0.51 4.01 4.23 1gwsA1 ASP 142 H 0.12 0.20 -0.74 -0.55 8.40 7.43 1gwsA1 ASP 142 HA 0.15 0.14 0.55 -0.75 4.63 4.72 1gwsA1 ASP 142 HB2 0.54 0.10 -0.11 -0.04 2.71 3.20 1gwsA1 ASP 142 HB3 0.17 0.03 0.08 -0.04 2.70 2.93 1gwsA1 PRO 143 HA 0.04 0.09 0.28 -0.51 4.44 4.34 1gwsA1 PRO 143 HB2 0.04 0.02 0.06 -0.04 2.28 2.35 1gwsA1 PRO 143 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 1gwsA1 PRO 143 HG2 0.04 0.05 0.09 -0.04 2.03 2.18 1gwsA1 PRO 143 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 1gwsA1 PRO 143 HD2 0.07 0.05 0.19 -0.04 3.68 3.96 1gwsA1 PRO 143 HD3 0.08 0.16 0.18 -0.04 3.65 4.03 1gwsA1 GLN 144 H 0.05 0.03 -0.07 -0.55 8.47 7.94 1gwsA1 GLN 144 HA 0.02 0.20 0.64 -0.75 4.36 4.46 1gwsA1 LYS 145 H 0.06 -0.03 -0.26 -0.55 8.42 7.63 1gwsA1 LYS 145 HA 0.00 0.26 0.59 -0.75 4.32 4.42 1gwsA1 LYS 145 HB2 0.16 -0.01 0.10 -0.04 1.87 2.08 1gwsA1 LYS 145 HB3 -0.12 -0.14 -0.02 -0.04 1.79 1.48 1gwsA1 LYS 145 HG2 0.11 0.02 0.02 -0.04 1.46 1.57 1gwsA1 LYS 145 HG3 0.11 0.01 -0.10 -0.04 1.46 1.43 1gwsA1 LYS 145 HD2 0.28 -0.01 0.02 -0.04 1.69 1.93 1gwsA1 LYS 145 HD3 0.51 -0.06 0.02 -0.04 1.68 2.11 1gwsA1 LYS 145 HE2 0.16 0.05 0.04 -0.04 2.99 3.20 1gwsA1 LYS 145 HE3 0.13 0.02 0.01 -0.04 2.99 3.11 1gwsA1 ASN 146 H -0.07 0.20 0.23 -0.55 8.53 8.34 1gwsA1 ASN 146 HA -0.21 0.14 0.93 -0.75 4.76 4.87 1gwsA1 ASN 146 HB2 -0.10 0.11 -0.06 -0.04 2.88 2.79 1gwsA1 ASN 146 HB3 -0.07 0.09 -0.21 -0.04 2.79 2.57 1gwsA1 ASN 146 HD21 -0.04 0.07 0.27 -0.04 7.03 7.29 1gwsA1 ASN 146 HD22 -0.05 0.52 0.18 -0.04 7.74 8.35 1gwsA1 CYS 147 H -0.27 0.07 -0.02 -0.55 8.50 7.72 1gwsA1 CYS 147 HA -0.08 0.09 0.35 -0.75 4.58 4.18 1gwsA1 CYS 147 HB2 -0.78 0.02 -0.03 -0.04 2.97 2.15 1gwsA1 CYS 147 HB3 0.07 -0.03 0.06 -0.04 2.97 3.03 1gwsA1 GLY 148 H -1.30 0.19 -0.31 -0.55 8.43 6.47 1gwsA1 GLY 148 HA2 -0.52 0.13 0.39 -0.51 4.01 3.50 1gwsA1 GLY 148 HA3 -0.55 0.03 0.25 -0.51 4.01 3.23 1gwsA1 ALA 149 H -0.28 0.55 -0.43 -0.55 8.40 7.70 1gwsA1 ALA 149 HA -0.08 0.05 0.52 -0.75 4.34 4.08 1gwsA1 ALA 149 HB3 -0.10 0.04 0.05 -0.04 1.41 1.36 1gwsA1 CYS 150 H -0.17 0.29 -0.18 -0.55 8.50 7.89 1gwsA1 CYS 150 HA -0.12 0.28 1.06 -0.75 4.58 5.05 1gwsA1 CYS 150 HB2 -0.37 -0.03 0.02 -0.04 2.97 2.55 1gwsA1 CYS 150 HB3 -0.37 -0.08 -0.00 -0.04 2.97 2.48 1gwsA1 HIS 151 H -0.03 0.49 0.27 -0.55 8.41 8.59 1gwsA1 HIS 151 HA -0.12 0.11 0.60 -0.75 4.63 4.47 1gwsA1 HIS 151 HB2 0.08 0.01 0.06 -0.04 3.26 3.37 1gwsA1 HIS 151 HB3 0.12 -0.03 0.02 -0.04 3.20 3.26 1gwsA1 HIS 151 HD2 0.03 -0.00 0.06 -0.04 6.97 7.02 1gwsA1 HIS 151 HE1 0.06 0.02 -0.07 -0.04 7.75 7.72 1gwsA1 HIS 152 H -0.10 0.23 0.21 -0.55 8.41 8.21 1gwsA1 HIS 152 HA 0.23 0.12 0.70 -0.75 4.63 4.93 1gwsA1 HIS 152 HB2 0.13 -0.04 0.02 -0.04 3.26 3.34 1gwsA1 HIS 152 HB3 0.13 0.11 -0.30 -0.04 3.20 3.10 1gwsA1 HIS 152 HD2 0.06 0.11 -0.24 -0.04 6.97 6.85 1gwsA1 HIS 152 HE1 0.37 -0.01 -0.08 -0.04 7.75 7.98 1gwsA1 VAL 153 H 0.23 0.63 0.35 -0.55 8.24 8.89 1gwsA1 VAL 153 HA 0.20 0.15 0.47 -0.75 4.13 4.19 1gwsA1 VAL 153 HB 0.07 0.02 0.12 -0.04 2.12 2.29 1gwsA1 VAL 153 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.87 1gwsA1 VAL 153 HG23 0.04 0.01 -0.28 -0.04 0.95 0.67 1gwsA1 TYR 154 H 0.19 0.16 0.10 -0.55 8.29 8.19 1gwsA1 TYR 154 HA 0.00 0.15 0.60 -0.75 4.56 4.56 1gwsA1 TYR 154 HB2 0.00 0.04 0.02 -0.04 3.06 3.08 1gwsA1 TYR 154 HB3 0.00 -0.02 0.11 -0.04 2.98 3.03 1gwsA1 TYR 154 HD2 -0.01 -0.01 -0.20 -0.04 7.15 6.89 1gwsA1 TYR 154 HE2 -0.01 0.04 -0.25 -0.04 6.85 6.58 1gwsA1 ASP 155 H -0.27 0.72 0.24 -0.55 8.40 8.54 1gwsA1 ASP 155 HA -0.18 0.11 0.70 -0.75 4.63 4.51 1gwsA1 ASP 155 HB2 -0.09 0.07 0.03 -0.04 2.71 2.68 1gwsA1 ASP 155 HB3 -0.17 0.20 0.19 -0.04 2.70 2.88 1gwsA1 GLU 156 H -0.23 0.31 0.07 -0.55 8.60 8.21 1gwsA1 GLU 156 HA -0.37 0.05 0.27 -0.75 4.29 3.49 1gwsA1 GLU 156 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 1gwsA1 GLU 156 HB3 -0.06 0.01 0.03 -0.04 1.99 1.93 1gwsA1 GLU 156 HG2 -0.02 0.02 0.03 -0.04 2.34 2.34 1gwsA1 GLU 156 HG3 0.07 0.00 0.07 -0.04 2.34 2.44 1gwsA1 ALA 157 H -0.14 0.02 -0.51 -0.55 8.40 7.23 1gwsA1 ALA 157 HA -0.06 0.15 0.26 -0.75 4.34 3.93 1gwsA1 ALA 157 HB3 -0.06 0.00 0.02 -0.04 1.41 1.34 1gwsA1 SER 158 H -0.14 0.27 -0.10 -0.55 8.46 7.93 1gwsA1 SER 158 HA -0.04 0.22 0.82 -0.75 4.49 4.73 1gwsA1 SER 158 HB2 -0.03 0.04 0.09 -0.04 3.95 4.00 1gwsA1 SER 158 HB3 -0.05 -0.04 -0.04 -0.04 3.93 3.76 1gwsA1 LYS 159 H -0.14 0.20 -0.48 -0.55 8.42 7.44 1gwsA1 LYS 159 HA -0.07 -0.02 0.23 -0.75 4.32 3.70 1gwsA1 LYS 159 HB2 0.02 0.09 -0.26 -0.04 1.87 1.68 1gwsA1 LYS 159 HB3 0.09 -0.04 0.20 -0.04 1.79 1.99 1gwsA1 LYS 159 HG2 0.10 -0.05 0.03 -0.04 1.46 1.49 1gwsA1 LYS 159 HG3 0.01 0.15 -0.04 -0.04 1.46 1.53 1gwsA1 LYS 159 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1gwsA1 LYS 159 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1gwsA1 LYS 159 HE2 0.04 -0.04 -0.00 -0.04 2.99 2.95 1gwsA1 LYS 159 HE3 0.02 0.05 -0.00 -0.04 2.99 3.02 1gwsA1 LYS 160 H -0.29 0.20 -0.12 -0.55 8.42 7.65 1gwsA1 LYS 160 HA 0.19 0.07 0.37 -0.75 4.32 4.19 1gwsA1 LYS 160 HB2 0.03 0.00 0.11 -0.04 1.87 1.97 1gwsA1 LYS 160 HB3 0.04 0.22 0.05 -0.04 1.79 2.05 1gwsA1 LYS 160 HG2 -0.03 0.14 -0.51 -0.04 1.46 1.03 1gwsA1 LYS 160 HG3 -0.02 -0.08 -0.24 -0.04 1.46 1.08 1gwsA1 LYS 160 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1gwsA1 LYS 160 HD3 0.01 0.06 -0.04 -0.04 1.68 1.66 1gwsA1 LYS 160 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1gwsA1 LYS 160 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1gwsA1 LEU 161 H 0.06 0.17 0.12 -0.55 8.37 8.17 1gwsA1 LEU 161 HA 0.08 0.14 0.84 -0.75 4.35 4.65 1gwsA1 LEU 161 HB2 -0.03 0.03 0.06 -0.04 1.64 1.65 1gwsA1 LEU 161 HB3 -0.06 0.04 -0.05 -0.04 1.64 1.52 1gwsA1 LEU 161 HG 0.06 -0.11 -0.08 -0.04 1.64 1.47 1gwsA1 LEU 161 HD13 -0.26 0.02 -0.05 -0.04 0.93 0.60 1gwsA1 LEU 161 HD23 -0.21 0.01 -0.25 -0.04 0.89 0.40 1gwsA1 VAL 162 H 0.11 0.50 0.36 -0.55 8.24 8.65 1gwsA1 VAL 162 HA 0.12 0.17 0.73 -0.75 4.13 4.39 1gwsA1 VAL 162 HB 0.06 0.04 -0.01 -0.04 2.12 2.16 1gwsA1 VAL 162 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.73 1gwsA1 VAL 162 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.68 1gwsA1 TRP 163 H 0.31 0.16 0.10 -0.55 7.97 7.99 1gwsA1 TRP 163 HA 0.09 0.28 0.59 -0.75 4.62 4.83 1gwsA1 TRP 163 HB2 0.06 0.13 0.14 -0.04 3.23 3.53 1gwsA1 TRP 163 HB3 0.04 -0.03 0.14 -0.04 3.23 3.35 1gwsA1 TRP 163 HD1 0.08 0.08 -0.26 -0.04 7.22 7.07 1gwsA1 TRP 163 HE1 0.04 -0.07 -0.19 -0.04 10.20 9.93 1gwsA1 TRP 163 HE3 0.03 0.04 -0.04 -0.04 7.59 7.59 1gwsA1 TRP 163 HZ2 0.03 -0.04 -0.01 -0.04 7.44 7.38 1gwsA1 TRP 163 HZ3 0.02 0.11 -0.19 -0.04 7.13 7.03 1gwsA1 TRP 163 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.14 1gwsA1 GLY 164 H 0.20 0.18 -0.04 -0.55 8.43 8.22 1gwsA1 GLY 164 HA2 -0.22 0.13 0.75 -0.51 4.01 4.17 1gwsA1 GLY 164 HA3 -0.06 0.04 0.22 -0.51 4.01 3.69 1gwsA1 LYS 165 H -0.71 0.26 -0.05 -0.55 8.42 7.36 1gwsA1 LYS 165 HA -0.76 -0.04 0.44 -0.75 4.32 3.21 1gwsA1 LYS 165 HB2 -0.45 0.02 0.10 -0.04 1.87 1.50 1gwsA1 LYS 165 HB3 -0.43 0.02 0.01 -0.04 1.79 1.34 1gwsA1 LYS 165 HG2 -1.87 0.00 0.00 -0.04 1.46 -0.45 1gwsA1 LYS 165 HG3 -1.76 0.04 -0.02 -0.04 1.46 -0.33 1gwsA1 LYS 165 HD2 -0.45 0.03 0.05 -0.04 1.69 1.27 1gwsA1 LYS 165 HD3 -0.36 -0.03 0.03 -0.04 1.68 1.28 1gwsA1 LYS 165 HE2 -0.36 0.05 0.02 -0.04 2.99 2.66 1gwsA1 LYS 165 HE3 -0.15 0.03 0.06 -0.04 2.99 2.89 1gwsA1 ASN 166 H 0.02 0.10 0.20 -0.55 8.53 8.31 1gwsA1 ASN 166 HA 0.01 -0.07 0.40 -0.75 4.76 4.34 1gwsA1 ASN 166 HB2 -0.08 0.27 -0.13 -0.04 2.88 2.90 1gwsA1 ASN 166 HB3 -0.05 -0.05 0.23 -0.04 2.79 2.88 1gwsA1 ASN 166 HD21 -0.02 0.07 -0.15 -0.04 7.03 6.89 1gwsA1 ASN 166 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.61 1gwsA1 LYS 167 H -0.02 0.42 -0.26 -0.55 8.42 8.01 1gwsA1 LYS 167 HA -0.04 0.19 0.78 -0.75 4.32 4.50 1gwsA1 LYS 167 HB2 -0.05 0.01 -0.18 -0.04 1.87 1.61 1gwsA1 LYS 167 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1gwsA1 LYS 167 HG2 -0.04 -0.05 -0.05 -0.04 1.46 1.29 1gwsA1 LYS 167 HG3 -0.04 0.03 0.04 -0.04 1.46 1.44 1gwsA1 LYS 167 HD2 -0.06 0.11 -0.80 -0.04 1.69 0.90 1gwsA1 LYS 167 HD3 -0.08 0.04 -0.28 -0.04 1.68 1.32 1gwsA1 LYS 167 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1gwsA1 LYS 167 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1gwsA1 GLU 168 H -0.00 -0.09 -0.02 -0.55 8.60 7.94 1gwsA1 GLU 168 HA -0.12 0.08 0.44 -0.75 4.29 3.93 1gwsA1 GLU 168 HB2 -0.20 -0.05 -0.01 -0.04 2.09 1.79 1gwsA1 GLU 168 HB3 -1.05 0.06 -0.00 -0.04 1.99 0.95 1gwsA1 GLU 168 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 1gwsA1 GLU 168 HG3 0.11 0.06 -0.01 -0.04 2.34 2.47 1gwsA1 ASP 169 H -0.04 0.33 0.26 -0.55 8.40 8.39 1gwsA1 ASP 169 HA -0.05 0.03 0.57 -0.75 4.63 4.43 1gwsA1 ASP 169 HB2 -0.04 0.18 -0.37 -0.04 2.71 2.45 1gwsA1 ASP 169 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.70 1gwsA1 SER 170 H 0.03 0.11 0.13 -0.55 8.46 8.17 1gwsA1 SER 170 HA 0.08 0.15 0.67 -0.75 4.49 4.63 1gwsA1 SER 170 HB2 0.06 0.03 0.13 -0.04 3.95 4.12 1gwsA1 SER 170 HB3 0.04 0.09 0.09 -0.04 3.93 4.11 1gwsA1 CYS 171 H -0.01 0.17 0.24 -0.55 8.50 8.35 1gwsA1 CYS 171 HA 0.08 0.13 0.26 -0.75 4.58 4.30 1gwsA1 CYS 171 HB2 0.00 0.02 0.07 -0.04 2.97 3.01 1gwsA1 CYS 171 HB3 0.10 0.05 0.11 -0.04 2.97 3.19 1gwsA1 ARG 172 H 0.02 -0.03 -0.16 -0.55 8.46 7.74 1gwsA1 ARG 172 HA 0.04 0.22 0.45 -0.75 4.34 4.31 1gwsA1 ARG 172 HB2 0.03 0.07 -0.13 -0.04 1.90 1.84 1gwsA1 ARG 172 HB3 0.04 0.06 0.09 -0.04 1.80 1.95 1gwsA1 ARG 172 HG2 0.03 0.02 0.06 -0.04 1.67 1.74 1gwsA1 ARG 172 HG3 0.02 -0.18 0.08 -0.04 1.67 1.54 1gwsA1 ARG 172 HD2 0.04 -0.06 -0.01 -0.04 3.22 3.15 1gwsA1 ARG 172 HD3 0.05 0.11 -0.02 -0.04 3.22 3.32 1gwsA1 ALA 173 H 0.01 0.58 -0.47 -0.55 8.40 7.97 1gwsA1 ALA 173 HA -0.01 0.27 0.54 -0.75 4.34 4.38 1gwsA1 ALA 173 HB3 -0.02 -0.04 0.14 -0.04 1.41 1.45 1gwsA1 CYS 174 H -0.07 0.28 -0.16 -0.55 8.50 8.01 1gwsA1 CYS 174 HA -0.10 0.25 0.98 -0.75 4.58 4.96 1gwsA1 CYS 174 HB2 -0.38 0.01 0.02 -0.04 2.97 2.58 1gwsA1 CYS 174 HB3 -0.23 -0.06 0.14 -0.04 2.97 2.77 1gwsA1 HIS 175 H 0.01 0.42 0.03 -0.55 8.41 8.32 1gwsA1 HIS 175 HA 0.00 0.24 0.76 -0.75 4.63 4.88 1gwsA1 HIS 175 HB2 -0.01 0.01 0.05 -0.04 3.26 3.27 1gwsA1 HIS 175 HB3 -0.01 -0.06 -0.24 -0.04 3.20 2.84 1gwsA1 HIS 175 HD2 -0.01 -0.08 0.03 -0.04 6.97 6.86 1gwsA1 HIS 175 HE1 0.08 -0.04 -0.05 -0.04 7.75 7.69 1gwsA1 GLY 176 H 0.06 0.23 0.03 -0.55 8.43 8.20 1gwsA1 GLY 176 HA2 0.03 0.25 0.76 -0.51 4.01 4.54 1gwsA1 GLY 176 HA3 0.02 0.04 0.32 -0.51 4.01 3.89 1gwsA1 GLU 177 H 0.02 0.18 0.16 -0.55 8.60 8.41 1gwsA1 GLU 177 HA 0.02 0.02 0.47 -0.75 4.29 4.04 1gwsA1 GLU 177 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 1gwsA1 GLU 177 HB3 0.01 0.01 0.09 -0.04 1.99 2.05 1gwsA1 GLU 177 HG2 0.00 -0.01 0.04 -0.04 2.34 2.32 1gwsA1 GLU 177 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1gwsA1 LYS 178 H 0.01 0.15 -0.06 -0.55 8.42 7.96 1gwsA1 LYS 178 HA 0.00 0.17 0.91 -0.75 4.32 4.65 1gwsA1 LYS 178 HB2 -0.00 -0.06 0.00 -0.04 1.87 1.77 1gwsA1 LYS 178 HB3 -0.00 0.13 0.07 -0.04 1.79 1.94 1gwsA1 LYS 178 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 1gwsA1 LYS 178 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 1gwsA1 LYS 178 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1gwsA1 LYS 178 HD3 -0.01 -0.00 0.08 -0.04 1.68 1.71 1gwsA1 LYS 178 HE2 -0.00 -0.07 0.09 -0.04 2.99 2.97 1gwsA1 LYS 178 HE3 -0.00 0.01 0.24 -0.04 2.99 3.20 1gwsA1 PRO 179 HA 0.03 0.20 0.24 -0.51 4.44 4.40 1gwsA1 PRO 179 HB2 0.00 0.01 -0.14 -0.04 2.28 2.11 1gwsA1 PRO 179 HB3 0.01 0.01 -0.03 -0.04 2.02 1.97 1gwsA1 PRO 179 HG2 -0.00 0.07 0.05 -0.04 2.03 2.10 1gwsA1 PRO 179 HG3 0.00 -0.02 0.09 -0.04 2.03 2.06 1gwsA1 PRO 179 HD2 -0.00 0.13 0.17 -0.04 3.68 3.94 1gwsA1 PRO 179 HD3 -0.00 0.11 0.25 -0.04 3.65 3.98 1gwsA1 VAL 180 H 0.01 0.66 -0.00 -0.55 8.24 8.37 1gwsA1 VAL 180 HA -0.01 0.14 0.74 -0.75 4.13 4.25 1gwsA1 VAL 180 HB -0.01 -0.01 0.25 -0.04 2.12 2.31 1gwsA1 VAL 180 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.95 1gwsA1 VAL 180 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.82 1gwsA1 ASP 181 H -0.01 0.21 -0.22 -0.55 8.40 7.83 1gwsA1 ASP 181 HA -0.02 0.04 0.30 -0.75 4.63 4.20 1gwsA1 ASP 181 HB2 -0.02 0.00 -0.10 -0.04 2.71 2.55 1gwsA1 ASP 181 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 1gwsA1 LYS 182 H -0.05 0.27 0.42 -0.55 8.42 8.50 1gwsA1 LYS 182 HA -0.05 0.25 1.09 -0.75 4.32 4.86 1gwsA1 LYS 182 HB2 -0.14 -0.02 0.15 -0.04 1.87 1.82 1gwsA1 LYS 182 HB3 -0.17 0.01 0.04 -0.04 1.79 1.62 1gwsA1 LYS 182 HG2 -0.09 0.03 0.03 -0.04 1.46 1.40 1gwsA1 LYS 182 HG3 -0.07 -0.04 -0.13 -0.04 1.46 1.17 1gwsA1 LYS 182 HD2 -0.20 -0.02 -0.01 -0.04 1.69 1.42 1gwsA1 LYS 182 HD3 -0.20 0.01 -0.02 -0.04 1.68 1.43 1gwsA1 LYS 182 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1gwsA1 LYS 182 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.89 1gwsA1 ARG 183 H -0.02 0.35 0.11 -0.55 8.46 8.35 1gwsA1 ARG 183 HA 0.09 0.17 0.58 -0.75 4.34 4.43 1gwsA1 ARG 183 HB2 0.06 0.05 0.04 -0.04 1.90 2.01 1gwsA1 ARG 183 HB3 -0.02 -0.08 0.14 -0.04 1.80 1.80 1gwsA1 ARG 183 HG2 0.02 -0.16 0.25 -0.04 1.67 1.74 1gwsA1 ARG 183 HG3 0.11 0.11 -0.22 -0.04 1.67 1.63 1gwsA1 ARG 183 HD2 -0.03 -0.13 0.11 -0.04 3.22 3.13 1gwsA1 ARG 183 HD3 -0.13 0.73 0.24 -0.04 3.22 4.02 1gwsA1 PRO 184 HA 0.03 -0.04 0.24 -0.51 4.44 4.16 1gwsA1 PRO 184 HB2 -0.08 0.07 -0.12 -0.04 2.28 2.11 1gwsA1 PRO 184 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.95 1gwsA1 PRO 184 HG2 -0.08 0.05 -0.01 -0.04 2.03 1.95 1gwsA1 PRO 184 HG3 -0.01 0.10 0.03 -0.04 2.03 2.11 1gwsA1 PRO 184 HD2 0.08 0.08 0.10 -0.04 3.68 3.90 1gwsA1 PRO 184 HD3 0.07 0.25 0.29 -0.04 3.65 4.22 1gwsA1 ALA 185 H 0.02 0.03 0.03 -0.55 8.40 7.93 1gwsA1 ALA 185 HA 0.05 0.17 0.27 -0.75 4.34 4.08 1gwsA1 ALA 185 HB3 0.01 -0.02 -0.14 -0.04 1.41 1.21 1gwsA1 LEU 186 H 0.04 0.76 -0.02 -0.55 8.37 8.60 1gwsA1 LEU 186 HA 0.01 0.07 0.22 -0.75 4.35 3.90 1gwsA1 LEU 186 HB2 0.04 0.18 -0.07 -0.04 1.64 1.74 1gwsA1 LEU 186 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.51 1gwsA1 LEU 186 HG 0.04 0.17 -0.02 -0.04 1.64 1.79 1gwsA1 LEU 186 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.89 1gwsA1 LEU 186 HD23 -0.04 -0.04 -0.02 -0.04 0.89 0.75 1gwsA1 ASP 187 H -0.03 0.16 -0.30 -0.55 8.40 7.68 1gwsA1 ASP 187 HA -0.25 0.10 0.28 -0.75 4.63 4.01 1gwsA1 ASP 187 HB2 -0.08 0.03 0.00 -0.04 2.71 2.62 1gwsA1 ASP 187 HB3 -0.03 0.04 0.04 -0.04 2.70 2.71 1gwsA1 THR 188 H -0.04 0.14 -0.20 -0.55 8.28 7.63 1gwsA1 THR 188 HA 0.03 0.08 0.44 -0.75 4.39 4.19 1gwsA1 THR 188 HB 0.03 0.01 0.05 -0.04 4.32 4.37 1gwsA1 THR 188 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1gwsA1 ALA 189 H -0.13 0.39 -0.44 -0.55 8.40 7.68 1gwsA1 ALA 189 HA -0.19 0.04 0.18 -0.75 4.34 3.62 1gwsA1 ALA 189 HB3 -0.46 0.04 -0.01 -0.04 1.41 0.94 1gwsA1 ALA 190 H -0.17 0.63 -0.03 -0.55 8.40 8.29 1gwsA1 ALA 190 HA -0.15 -0.01 0.35 -0.75 4.34 3.78 1gwsA1 ALA 190 HB3 -0.18 0.00 0.11 -0.04 1.41 1.31 1gwsA1 HIS 191 H -0.13 0.71 -0.15 -0.55 8.41 8.30 1gwsA1 HIS 191 HA -0.03 -0.03 0.22 -0.75 4.63 4.04 1gwsA1 HIS 191 HB2 -0.01 0.03 0.08 -0.04 3.26 3.32 1gwsA1 HIS 191 HB3 -0.02 -0.04 -0.04 -0.04 3.20 3.06 1gwsA1 HIS 191 HD2 0.07 -0.01 -0.07 -0.04 6.97 6.92 1gwsA1 HIS 191 HE1 0.11 -0.04 -0.03 -0.04 7.75 7.74 1gwsA1 THR 192 H 0.01 0.64 -0.07 -0.55 8.28 8.31 1gwsA1 THR 192 HA -0.01 0.00 0.62 -0.75 4.39 4.24 1gwsA1 THR 192 HB -0.05 0.17 0.19 -0.04 4.32 4.58 1gwsA1 THR 192 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.06 1gwsA1 ALA 193 H -0.07 0.60 0.00 -0.55 8.40 8.39 1gwsA1 ALA 193 HA -0.05 0.09 0.57 -0.75 4.34 4.19 1gwsA1 ALA 193 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.34 1gwsA1 CYS 194 H -0.12 0.52 0.12 -0.55 8.50 8.47 1gwsA1 CYS 194 HA -0.26 0.07 0.46 -0.75 4.58 4.10 1gwsA1 CYS 194 HB2 -0.15 -0.01 0.16 -0.04 2.97 2.92 1gwsA1 CYS 194 HB3 -0.30 -0.01 0.06 -0.04 2.97 2.68 1gwsA1 ILE 195 H -0.09 0.28 0.00 -0.55 8.25 7.89 1gwsA1 ILE 195 HA -0.08 0.08 0.35 -0.75 4.18 3.78 1gwsA1 ILE 195 HB -0.01 0.30 0.18 -0.04 1.89 2.31 1gwsA1 ILE 195 HG12 0.05 0.05 0.08 -0.04 1.49 1.62 1gwsA1 ILE 195 HG13 0.02 -0.07 0.13 -0.04 1.21 1.25 1gwsA1 ILE 195 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 1gwsA1 ILE 195 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.85 1gwsA1 SER 196 H -0.05 0.38 -0.33 -0.55 8.46 7.91 1gwsA1 SER 196 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 1gwsA1 SER 196 HB2 -0.01 -0.10 0.15 -0.04 3.95 3.95 1gwsA1 SER 196 HB3 -0.02 0.17 0.22 -0.04 3.93 4.26 1gwsA1 CYS 197 H -0.07 0.51 -0.22 -0.55 8.50 8.18 1gwsA1 CYS 197 HA 0.01 0.02 0.66 -0.75 4.58 4.51 1gwsA1 CYS 197 HB2 -0.02 0.04 0.15 -0.04 2.97 3.09 1gwsA1 CYS 197 HB3 -0.04 0.13 0.19 -0.04 2.97 3.21 1gwsA1 HIS 198 H -0.04 0.67 -0.03 -0.55 8.41 8.47 1gwsA1 HIS 198 HA 0.00 -0.09 0.37 -0.75 4.63 4.16 1gwsA1 HIS 198 HB2 0.02 0.08 0.02 -0.04 3.26 3.35 1gwsA1 HIS 198 HB3 0.01 0.08 -0.18 -0.04 3.20 3.06 1gwsA1 HIS 198 HD2 0.04 -0.00 -0.04 -0.04 6.97 6.92 1gwsA1 HIS 198 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 1gwsA1 MET 199 H 0.07 0.50 -0.43 -0.55 8.47 8.06 1gwsA1 MET 199 HA 0.06 0.05 0.48 -0.75 4.52 4.35 1gwsA1 MET 199 HB2 0.03 0.10 0.08 -0.04 2.15 2.33 1gwsA1 MET 199 HB3 0.04 -0.07 0.01 -0.04 2.03 1.96 1gwsA1 MET 199 HG2 0.06 -0.06 -0.03 -0.04 2.63 2.56 1gwsA1 MET 199 HG3 0.07 0.10 -0.06 -0.04 2.56 2.63 1gwsA1 MET 199 HE3 0.05 -0.03 0.00 -0.04 2.10 2.09 1gwsA1 ASP 200 H 0.03 0.49 0.02 -0.55 8.40 8.39 1gwsA1 ASP 200 HA 0.02 0.02 0.63 -0.75 4.63 4.54 1gwsA1 ASP 200 HB2 0.01 0.08 0.24 -0.04 2.71 3.00 1gwsA1 ASP 200 HB3 0.01 -0.03 0.09 -0.04 2.70 2.72 1gwsA1 VAL 201 H 0.03 0.64 -0.13 -0.55 8.24 8.24 1gwsA1 VAL 201 HA 0.00 0.02 0.10 -0.75 4.13 3.50 1gwsA1 VAL 201 HB 0.02 0.06 0.02 -0.04 2.12 2.18 1gwsA1 VAL 201 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.76 1gwsA1 VAL 201 HG23 0.02 0.04 0.02 -0.04 0.95 0.98 1gwsA1 ALA 202 H 0.02 0.23 -0.63 -0.55 8.40 7.48 1gwsA1 ALA 202 HA -0.00 0.06 0.43 -0.75 4.34 4.07 1gwsA1 ALA 202 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1gwsA1 LYS 203 H 0.01 0.58 -0.13 -0.55 8.42 8.33 1gwsA1 LYS 203 HA 0.01 -0.01 0.42 -0.75 4.32 3.98 1gwsA1 LYS 203 HB2 0.01 0.25 0.18 -0.04 1.87 2.27 1gwsA1 LYS 203 HB3 0.01 -0.08 0.10 -0.04 1.79 1.78 1gwsA1 LYS 203 HG2 0.01 -0.07 0.08 -0.04 1.46 1.44 1gwsA1 LYS 203 HG3 0.02 0.04 0.10 -0.04 1.46 1.57 1gwsA1 LYS 203 HD2 0.01 0.06 0.10 -0.04 1.69 1.82 1gwsA1 LYS 203 HD3 0.01 -0.07 0.04 -0.04 1.68 1.63 1gwsA1 LYS 203 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1gwsA1 LYS 203 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1gwsA1 THR 204 H -0.00 0.36 -0.71 -0.55 8.28 7.38 1gwsA1 THR 204 HA -0.00 0.17 0.94 -0.75 4.39 4.74 1gwsA1 THR 204 HB -0.01 -0.05 0.16 -0.04 4.32 4.38 1gwsA1 THR 204 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.10 1gwsA1 LYS 205 H -0.00 0.56 -0.28 -0.55 8.42 8.14 1gwsA1 LYS 205 HA -0.01 0.07 0.37 -0.75 4.32 3.99 1gwsA1 LYS 205 HB2 -0.01 0.03 -0.15 -0.04 1.87 1.70 1gwsA1 LYS 205 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.79 1gwsA1 LYS 205 HG2 -0.00 0.05 -0.25 -0.04 1.46 1.21 1gwsA1 LYS 205 HG3 -0.00 -0.05 -0.13 -0.04 1.46 1.23 1gwsA1 LYS 205 HD2 -0.00 -0.08 0.01 -0.04 1.69 1.58 1gwsA1 LYS 205 HD3 -0.00 0.07 0.05 -0.04 1.68 1.77 1gwsA1 LYS 205 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1gwsA1 LYS 205 HE3 0.00 0.11 0.01 -0.04 2.99 3.07 1gwsA1 ALA 206 H -0.02 0.12 -0.49 -0.55 8.40 7.46 1gwsA1 ALA 206 HA -0.03 0.05 0.69 -0.75 4.34 4.30 1gwsA1 ALA 206 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1gwsA1 GLU 207 H -0.05 0.03 0.12 -0.55 8.60 8.16 1gwsA1 GLU 207 HA -0.06 0.10 0.57 -0.75 4.29 4.15 1gwsA1 GLU 207 HB2 -0.07 -0.04 0.14 -0.04 2.09 2.07 1gwsA1 GLU 207 HB3 -0.10 -0.00 -0.04 -0.04 1.99 1.80 1gwsA1 GLU 207 HG2 -0.09 -0.02 0.01 -0.04 2.34 2.19 1gwsA1 GLU 207 HG3 -0.09 0.07 0.07 -0.04 2.34 2.34 1gwsA1 THR 208 H -0.10 0.14 0.15 -0.55 8.28 7.93 1gwsA1 THR 208 HA -0.15 0.11 0.57 -0.75 4.39 4.18 1gwsA1 THR 208 HB -0.05 0.08 -0.54 -0.04 4.32 3.77 1gwsA1 THR 208 HG23 -0.06 0.03 -0.07 -0.04 1.22 1.08 1gwsA1 GLY 209 H -0.51 0.12 0.12 -0.55 8.43 7.62 1gwsA1 GLY 209 HA2 -0.50 0.16 0.73 -0.51 4.01 3.88 1gwsA1 GLY 209 HA3 -1.85 0.03 0.28 -0.51 4.01 1.95 1gwsA1 PRO 210 HA -0.01 0.08 0.37 -0.51 4.44 4.36 1gwsA1 PRO 210 HB2 0.10 -0.03 -0.19 -0.04 2.28 2.12 1gwsA1 PRO 210 HB3 0.07 -0.03 0.03 -0.04 2.02 2.05 1gwsA1 PRO 210 HG2 0.08 0.19 -0.10 -0.04 2.03 2.16 1gwsA1 PRO 210 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 1gwsA1 PRO 210 HD2 0.11 0.08 0.10 -0.04 3.68 3.92 1gwsA1 PRO 210 HD3 -0.26 0.12 0.21 -0.04 3.65 3.68 1gwsA1 VAL 211 H 0.07 0.01 0.16 -0.55 8.24 7.93 1gwsA1 VAL 211 HA 0.13 0.27 0.85 -0.75 4.13 4.62 1gwsA1 VAL 211 HB 0.09 0.02 0.07 -0.04 2.12 2.26 1gwsA1 VAL 211 HG13 0.10 0.04 -0.20 -0.04 0.97 0.87 1gwsA1 VAL 211 HG23 0.08 -0.03 -0.15 -0.04 0.95 0.81 1gwsA1 ASN 212 H 0.08 0.02 0.11 -0.55 8.53 8.20 1gwsA1 ASN 212 HA 0.12 0.14 0.52 -0.75 4.76 4.80 1gwsA1 ASN 212 HB2 0.08 -0.01 0.06 -0.04 2.88 2.98 1gwsA1 ASN 212 HB3 0.10 -0.16 0.05 -0.04 2.79 2.73 1gwsA1 ASN 212 HD21 0.05 0.12 0.00 -0.04 7.03 7.16 1gwsA1 ASN 212 HD22 0.06 -0.00 0.04 -0.04 7.74 7.79 1gwsA1 CYS 213 H 0.13 0.11 0.14 -0.55 8.50 8.33 1gwsA1 CYS 213 HA 0.20 0.21 0.28 -0.75 4.58 4.51 1gwsA1 CYS 213 HB2 0.15 -0.10 0.07 -0.04 2.97 3.05 1gwsA1 CYS 213 HB3 0.18 0.16 0.12 -0.04 2.97 3.40 1gwsA1 ALA 214 H 0.12 0.04 -0.13 -0.55 8.40 7.88 1gwsA1 ALA 214 HA 0.12 0.07 0.21 -0.75 4.34 3.99 1gwsA1 ALA 214 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 1gwsA1 GLY 215 H 0.10 0.07 -0.78 -0.55 8.43 7.27 1gwsA1 GLY 215 HA2 0.09 0.07 0.27 -0.51 4.01 3.92 1gwsA1 GLY 215 HA3 0.10 -0.03 0.20 -0.51 4.01 3.77 1gwsA1 CYS 216 H 0.08 0.30 -0.24 -0.55 8.50 8.09 1gwsA1 CYS 216 HA 0.17 0.25 1.07 -0.75 4.58 5.31 1gwsA1 CYS 216 HB2 -0.15 -0.02 0.05 -0.04 2.97 2.81 1gwsA1 CYS 216 HB3 -0.35 -0.03 -0.03 -0.04 2.97 2.52 1gwsA1 HIS 217 H 0.09 0.46 0.06 -0.55 8.41 8.47 1gwsA1 HIS 217 HA -0.24 0.41 0.76 -0.75 4.63 4.82 1gwsA1 HIS 217 HB2 0.01 0.03 0.05 -0.04 3.26 3.31 1gwsA1 HIS 217 HB3 -0.69 -0.25 0.17 -0.04 3.20 2.39 1gwsA1 HIS 217 HD2 0.18 -0.05 0.06 -0.04 6.97 7.12 1gwsA1 HIS 217 HE1 0.29 -0.07 -0.04 -0.04 7.75 7.90 1gwsA1 ALA 218 H 0.03 0.69 0.10 -0.55 8.40 8.68 1gwsA1 ALA 218 HA 0.01 0.14 0.61 -0.75 4.34 4.35 1gwsA1 ALA 218 HB3 0.01 -0.05 0.10 -0.04 1.41 1.43 1gwsA1 PRO 219 HA -0.09 0.13 0.39 -0.51 4.44 4.35 1gwsA1 PRO 219 HB2 -0.04 -0.03 0.05 -0.04 2.28 2.22 1gwsA1 PRO 219 HB3 -0.04 0.06 0.09 -0.04 2.02 2.08 1gwsA1 PRO 219 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.08 1gwsA1 PRO 219 HG3 -0.01 0.20 0.11 -0.04 2.03 2.28 1gwsA1 PRO 219 HD2 -0.00 -0.06 0.20 -0.04 3.68 3.77 1gwsA1 PRO 219 HD3 0.00 0.40 0.28 -0.04 3.65 4.29 1gwsA1 GLU 220 H -0.05 0.11 -0.13 -0.55 8.60 7.99 1gwsA1 GLU 220 HA -0.08 0.09 0.34 -0.75 4.29 3.88 1gwsA1 GLU 220 HB2 -0.05 0.04 -0.05 -0.04 2.09 1.99 1gwsA1 GLU 220 HB3 -0.04 0.04 0.06 -0.04 1.99 2.00 1gwsA1 GLU 220 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.19 1gwsA1 GLU 220 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.32 1gwsA1 ALA 221 H -0.10 0.08 -0.47 -0.55 8.40 7.36 1gwsA1 ALA 221 HA -0.15 0.03 0.35 -0.75 4.34 3.82 1gwsA1 ALA 221 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 1gwsA1 GLN 222 H -0.32 0.46 -0.19 -0.55 8.47 7.87 1gwsA1 GLN 222 HA -2.06 0.03 0.29 -0.75 4.36 1.85 1gwsA1 GLN 222 HB2 -0.22 0.08 0.12 -0.04 2.15 2.09 1gwsA1 GLN 222 HB3 -0.21 -0.07 0.01 -0.04 2.02 1.71 1gwsA1 GLN 222 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.34 1gwsA1 GLN 222 HG3 -0.17 0.11 -0.12 -0.04 2.39 2.16 1gwsA1 GLN 222 HE21 -0.10 0.26 0.05 -0.04 6.97 7.14 1gwsA1 GLN 222 HE22 -0.06 0.38 0.12 -0.04 7.69 8.09 1gwsA1 ALA 223 H -0.25 0.39 -0.21 -0.55 8.40 7.78 1gwsA1 ALA 223 HA -0.12 0.01 0.40 -0.75 4.34 3.87 1gwsA1 ALA 223 HB3 -0.09 0.00 0.06 -0.04 1.41 1.34 1gwsA1 LYS 224 H -0.30 0.37 -0.51 -0.55 8.42 7.43 1gwsA1 LYS 224 HA -0.06 0.04 0.41 -0.75 4.32 3.96 1gwsA1 LYS 224 HB2 -0.13 0.19 0.16 -0.04 1.87 2.05 1gwsA1 LYS 224 HB3 -0.02 -0.10 -0.01 -0.04 1.79 1.63 1gwsA1 LYS 224 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.34 1gwsA1 LYS 224 HG3 -0.07 -0.00 -0.05 -0.04 1.46 1.30 1gwsA1 LYS 224 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.50 1gwsA1 LYS 224 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.53 1gwsA1 LYS 224 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1gwsA1 LYS 224 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1gwsA1 PHE 225 H -0.41 0.30 -0.19 -0.55 8.34 7.49 1gwsA1 PHE 225 HA -0.04 -0.08 0.36 -0.75 4.62 4.11 1gwsA1 PHE 225 HB2 -0.03 0.05 0.03 -0.04 3.15 3.17 1gwsA1 PHE 225 HB3 -0.04 -0.03 -0.01 -0.04 3.06 2.94 1gwsA1 PHE 225 HD2 -0.03 -0.06 0.05 -0.04 7.28 7.20 1gwsA1 PHE 225 HE2 -0.02 -0.04 0.04 -0.04 7.38 7.31 1gwsA1 PHE 225 HZ -0.03 0.17 0.08 -0.04 7.32 7.50 1gwsA1 LYS 226 H 0.08 0.03 0.18 -0.55 8.42 8.15 1gwsA1 LYS 226 HA 0.04 0.12 0.64 -0.75 4.32 4.36 1gwsA1 LYS 226 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 1gwsA1 LYS 226 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.82 1gwsA1 LYS 226 HG2 0.00 0.00 -0.51 -0.04 1.46 0.91 1gwsA1 LYS 226 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 1gwsA1 LYS 226 HD2 -0.02 -0.04 -0.12 -0.04 1.69 1.47 1gwsA1 LYS 226 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1gwsA1 LYS 226 HE2 -0.02 0.01 0.02 -0.04 2.99 2.95 1gwsA1 LYS 226 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.93 1gwsA1 VAL 227 H 0.03 0.19 0.21 -0.55 8.24 8.11 1gwsA1 VAL 227 HA 0.03 0.12 0.87 -0.75 4.13 4.39 1gwsA1 VAL 227 HB 0.02 0.01 0.07 -0.04 2.12 2.19 1gwsA1 VAL 227 HG13 0.03 -0.04 -0.19 -0.04 0.97 0.72 1gwsA1 VAL 227 HG23 0.05 0.06 -0.08 -0.04 0.95 0.93 1gwsA1 VAL 228 H 0.03 0.12 0.10 -0.55 8.24 7.94 1gwsA1 VAL 228 HA 0.03 0.21 1.02 -0.75 4.13 4.63 1gwsA1 VAL 228 HB 0.09 -0.02 0.12 -0.04 2.12 2.27 1gwsA1 VAL 228 HG13 0.11 0.00 -0.21 -0.04 0.97 0.83 1gwsA1 VAL 228 HG23 0.03 0.03 -0.26 -0.04 0.95 0.71 1gwsA1 ARG 229 H 0.02 0.23 0.13 -0.55 8.46 8.29 1gwsA1 ARG 229 HA 0.01 0.20 0.87 -0.75 4.34 4.66 1gwsA1 ARG 229 HB2 0.01 0.00 0.07 -0.04 1.90 1.93 1gwsA1 ARG 229 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 1gwsA1 ARG 229 HG2 -0.00 0.02 0.07 -0.04 1.67 1.71 1gwsA1 ARG 229 HG3 -0.01 0.01 0.18 -0.04 1.67 1.81 1gwsA1 ARG 229 HD2 0.00 0.00 0.17 -0.04 3.22 3.35 1gwsA1 ARG 229 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 1gwsA1 GLU 230 H 0.02 0.03 -0.30 -0.55 8.60 7.80 1gwsA1 GLU 230 HA -0.02 0.12 0.43 -0.75 4.29 4.06 1gwsA1 GLU 230 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1gwsA1 GLU 230 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1gwsA1 GLU 230 HG2 0.03 0.02 0.17 -0.04 2.34 2.51 1gwsA1 GLU 230 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 1gwsA1 VAL 231 H -0.04 0.37 -0.70 -0.55 8.24 7.32 1gwsA1 VAL 231 HA -0.25 0.18 0.34 -0.75 4.13 3.64 1gwsA1 VAL 231 HB -0.04 0.03 0.04 -0.04 2.12 2.11 1gwsA1 VAL 231 HG13 -0.06 0.03 -0.20 -0.04 0.97 0.70 1gwsA1 VAL 231 HG23 0.02 -0.10 -0.10 -0.04 0.95 0.73 1gwsA1 PRO 232 HA -0.13 0.03 0.41 -0.51 4.44 4.25 1gwsA1 PRO 232 HB2 -0.21 0.05 -0.13 -0.04 2.28 1.94 1gwsA1 PRO 232 HB3 -0.13 -0.02 0.09 -0.04 2.02 1.92 1gwsA1 PRO 232 HG2 -0.69 0.01 0.05 -0.04 2.03 1.35 1gwsA1 PRO 232 HG3 -0.27 0.04 0.07 -0.04 2.03 1.83 1gwsA1 PRO 232 HD2 -1.32 0.00 0.16 -0.04 3.68 2.48 1gwsA1 PRO 232 HD3 -0.51 0.60 0.42 -0.04 3.65 4.12 1gwsA1 ARG 233 H -0.06 0.07 0.11 -0.55 8.46 8.03 1gwsA1 ARG 233 HA -0.02 0.09 0.47 -0.75 4.34 4.12 1gwsA1 ARG 233 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 1gwsA1 ARG 233 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.79 1gwsA1 ARG 233 HG2 0.02 0.01 -0.43 -0.04 1.67 1.22 1gwsA1 ARG 233 HG3 0.02 0.02 -0.04 -0.04 1.67 1.63 1gwsA1 ARG 233 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1gwsA1 ARG 233 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 1gwsA1 LEU 234 H -0.01 0.15 0.13 -0.55 8.37 8.10 1gwsA1 LEU 234 HA 0.04 0.09 0.57 -0.75 4.35 4.28 1gwsA1 LEU 234 HB2 -0.02 0.08 0.05 -0.04 1.64 1.70 1gwsA1 LEU 234 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 1gwsA1 LEU 234 HG -0.03 -0.07 -0.34 -0.04 1.64 1.16 1gwsA1 LEU 234 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 1gwsA1 LEU 234 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.47 1gwsA1 ASP 235 H 0.05 0.19 0.02 -0.55 8.40 8.11 1gwsA1 ASP 235 HA 0.02 0.12 1.03 -0.75 4.63 5.05 1gwsA1 ASP 235 HB2 0.02 0.00 -0.46 -0.04 2.71 2.24 1gwsA1 ASP 235 HB3 0.03 0.04 -0.03 -0.04 2.70 2.70 1gwsA1 ARG 236 H 0.01 0.10 -0.01 -0.55 8.46 8.00 1gwsA1 ARG 236 HA 0.05 0.12 0.76 -0.75 4.34 4.51 1gwsA1 ARG 236 HB2 -0.02 -0.19 0.30 -0.04 1.90 1.95 1gwsA1 ARG 236 HB3 0.02 -0.10 0.14 -0.04 1.80 1.82 1gwsA1 ARG 236 HG2 -0.02 -0.01 -0.10 -0.04 1.67 1.51 1gwsA1 ARG 236 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1gwsA1 ARG 236 HD2 -0.05 -0.10 -0.10 -0.04 3.22 2.93 1gwsA1 ARG 236 HD3 -0.07 0.04 -0.06 -0.04 3.22 3.10 1gwsA1 GLY 237 H -0.03 0.19 0.09 -0.55 8.43 8.14 1gwsA1 GLY 237 HA2 -0.01 0.58 1.41 -0.51 4.01 5.48 1gwsA1 GLY 237 HA3 -0.03 -0.03 0.30 -0.51 4.01 3.74 1gwsA1 GLN 238 H -0.04 0.00 -0.27 -0.55 8.47 7.62 1gwsA1 GLN 238 HA -0.11 0.05 0.15 -0.75 4.36 3.69 1gwsA1 GLN 238 HB2 -0.33 0.06 0.07 -0.04 2.15 1.91 1gwsA1 GLN 238 HB3 -0.08 -0.08 0.06 -0.04 2.02 1.87 1gwsA1 GLN 238 HG2 -0.03 -0.00 -0.19 -0.04 2.40 2.13 1gwsA1 GLN 238 HG3 0.02 0.06 -0.12 -0.04 2.39 2.32 1gwsA1 GLN 238 HE21 0.05 0.40 0.09 -0.04 6.97 7.47 1gwsA1 GLN 238 HE22 0.12 -0.01 -0.05 -0.04 7.69 7.72 1gwsA1 PRO 239 HA -0.04 0.13 0.77 -0.51 4.44 4.79 1gwsA1 PRO 239 HB2 -0.02 0.14 -0.07 -0.04 2.28 2.29 1gwsA1 PRO 239 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 1gwsA1 PRO 239 HG2 -0.15 -0.02 -0.10 -0.04 2.03 1.71 1gwsA1 PRO 239 HG3 -0.05 0.01 0.02 -0.04 2.03 1.97 1gwsA1 PRO 239 HD2 -0.28 0.05 0.17 -0.04 3.68 3.58 1gwsA1 PRO 239 HD3 -0.10 0.14 0.12 -0.04 3.65 3.77 1gwsA1 ASP 240 H -0.01 0.16 0.15 -0.55 8.40 8.16 1gwsA1 ASP 240 HA 0.04 0.10 0.68 -0.75 4.63 4.70 1gwsA1 ASP 240 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 1gwsA1 ASP 240 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 1gwsA1 ALA 241 H 0.01 0.13 0.04 -0.55 8.40 8.03 1gwsA1 ALA 241 HA 0.02 0.26 1.06 -0.75 4.34 4.92 1gwsA1 ALA 241 HB3 0.01 0.03 -0.01 -0.04 1.41 1.41 1gwsA1 ALA 242 H 0.13 0.55 0.32 -0.55 8.40 8.85 1gwsA1 ALA 242 HA 0.07 0.18 0.98 -0.75 4.34 4.82 1gwsA1 ALA 242 HB3 0.21 0.01 -0.01 -0.04 1.41 1.57 1gwsA1 LEU 243 H 0.06 0.17 0.08 -0.55 8.37 8.14 1gwsA1 LEU 243 HA 0.06 0.27 1.01 -0.75 4.35 4.94 1gwsA1 LEU 243 HB2 0.05 0.02 -0.07 -0.04 1.64 1.60 1gwsA1 LEU 243 HB3 0.05 -0.03 0.13 -0.04 1.64 1.75 1gwsA1 LEU 243 HG 0.06 -0.03 -0.30 -0.04 1.64 1.33 1gwsA1 LEU 243 HD13 0.04 0.03 -0.21 -0.04 0.93 0.75 1gwsA1 LEU 243 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 1gwsA1 ILE 244 H 0.03 0.72 0.24 -0.55 8.25 8.69 1gwsA1 ILE 244 HA 0.01 -0.01 0.59 -0.75 4.18 4.02 1gwsA1 ILE 244 HB -0.06 0.08 0.11 -0.04 1.89 1.98 1gwsA1 ILE 244 HG12 -0.02 -0.11 -0.15 -0.04 1.49 1.17 1gwsA1 ILE 244 HG13 0.03 0.19 -0.02 -0.04 1.21 1.37 1gwsA1 ILE 244 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1gwsA1 ILE 244 HD13 -0.32 0.00 -0.06 -0.04 0.88 0.46 1gwsA1 LEU 245 H 0.01 0.12 0.22 -0.55 8.37 8.18 1gwsA1 LEU 245 HA 0.04 0.24 0.86 -0.75 4.35 4.74 1gwsA1 LEU 245 HB2 0.03 -0.09 -0.04 -0.04 1.64 1.50 1gwsA1 LEU 245 HB3 0.04 0.08 -0.13 -0.04 1.64 1.58 1gwsA1 LEU 245 HG 0.04 -0.03 -0.70 -0.04 1.64 0.91 1gwsA1 LEU 245 HD13 0.04 -0.00 -0.11 -0.04 0.93 0.82 1gwsA1 LEU 245 HD23 0.07 0.03 -0.15 -0.04 0.89 0.80 1gwsA1 PRO 246 HA 0.05 0.01 0.40 -0.51 4.44 4.39 1gwsA1 PRO 246 HB2 0.05 0.24 0.28 -0.04 2.28 2.80 1gwsA1 PRO 246 HB3 0.06 -0.07 0.14 -0.04 2.02 2.11 1gwsA1 PRO 246 HG2 0.05 0.15 0.01 -0.04 2.03 2.20 1gwsA1 PRO 246 HG3 0.07 0.03 0.04 -0.04 2.03 2.12 1gwsA1 PRO 246 HD2 0.05 0.09 0.09 -0.04 3.68 3.87 1gwsA1 PRO 246 HD3 0.06 0.16 0.18 -0.04 3.65 4.02 1gwsA1 VAL 247 H 0.04 0.19 0.30 -0.55 8.24 8.22 1gwsA1 VAL 247 HA 0.03 0.19 0.69 -0.75 4.13 4.29 1gwsA1 VAL 247 HB 0.03 0.05 0.19 -0.04 2.12 2.35 1gwsA1 VAL 247 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.76 1gwsA1 VAL 247 HG23 0.02 0.05 -0.13 -0.04 0.95 0.85 1gwsA1 PRO 248 HA 0.03 -0.01 0.54 -0.51 4.44 4.50 1gwsA1 PRO 248 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1gwsA1 PRO 248 HB3 0.02 0.18 0.05 -0.04 2.02 2.24 1gwsA1 PRO 248 HG2 0.02 -0.18 0.15 -0.04 2.03 1.98 1gwsA1 PRO 248 HG3 0.02 0.15 0.13 -0.04 2.03 2.28 1gwsA1 PRO 248 HD2 0.02 -0.06 0.33 -0.04 3.68 3.93 1gwsA1 PRO 248 HD3 0.03 0.54 0.38 -0.04 3.65 4.55 1gwsA1 GLY 249 H 0.02 0.06 -0.07 -0.55 8.43 7.90 1gwsA1 GLY 249 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 1gwsA1 GLY 249 HA3 0.02 0.24 0.74 -0.51 4.01 4.50 1gwsA1 LYS 250 H 0.01 0.14 0.10 -0.55 8.42 8.11 1gwsA1 LYS 250 HA 0.01 0.05 0.37 -0.75 4.32 3.99 1gwsA1 LYS 250 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 1gwsA1 LYS 250 HB3 0.01 0.05 0.02 -0.04 1.79 1.82 1gwsA1 LYS 250 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 1gwsA1 LYS 250 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 1gwsA1 LYS 250 HD2 0.00 0.01 -0.02 -0.04 1.69 1.63 1gwsA1 LYS 250 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1gwsA1 LYS 250 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1gwsA1 LYS 250 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 1gwsA1 ASP 251 H 0.02 0.04 -0.37 -0.55 8.40 7.55 1gwsA1 ASP 251 HA 0.02 0.18 0.69 -0.75 4.63 4.76 1gwsA1 ASP 251 HB2 0.04 -0.00 0.17 -0.04 2.71 2.87 1gwsA1 ASP 251 HB3 0.03 0.03 0.08 -0.04 2.70 2.79 1gwsA1 ALA 252 H 0.02 0.37 -0.08 -0.55 8.40 8.16 1gwsA1 ALA 252 HA 0.02 0.21 0.91 -0.75 4.34 4.73 1gwsA1 ALA 252 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1gwsA1 PRO 253 HA 0.01 0.07 0.38 -0.51 4.44 4.39 1gwsA1 PRO 253 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 1gwsA1 PRO 253 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1gwsA1 PRO 253 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1gwsA1 PRO 253 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1gwsA1 PRO 253 HD2 0.02 0.11 0.24 -0.04 3.68 4.01 1gwsA1 PRO 253 HD3 0.01 0.19 0.03 -0.04 3.65 3.84 1gwsA1 ARG 254 H 0.01 -0.07 -0.61 -0.55 8.46 7.24 1gwsA1 ARG 254 HA 0.01 0.20 0.47 -0.75 4.34 4.26 1gwsA1 ARG 254 HB2 0.01 -0.11 0.13 -0.04 1.90 1.89 1gwsA1 ARG 254 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.72 1gwsA1 ARG 254 HG2 0.01 -0.05 -0.10 -0.04 1.67 1.49 1gwsA1 ARG 254 HG3 0.01 0.03 -0.00 -0.04 1.67 1.67 1gwsA1 ARG 254 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1gwsA1 ARG 254 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 1gwsA1 GLU 255 H 0.01 0.03 0.08 -0.55 8.60 8.18 1gwsA1 GLU 255 HA 0.02 0.01 0.28 -0.75 4.29 3.85 1gwsA1 GLU 255 HB2 0.01 0.22 0.28 -0.04 2.09 2.56 1gwsA1 GLU 255 HB3 0.01 -0.09 0.19 -0.04 1.99 2.06 1gwsA1 GLU 255 HG2 0.01 0.11 -0.36 -0.04 2.34 2.06 1gwsA1 GLU 255 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23 1gwsA1 MET 256 H 0.02 -0.07 -0.17 -0.55 8.47 7.69 1gwsA1 MET 256 HA 0.02 0.00 0.27 -0.75 4.52 4.06 1gwsA1 MET 256 HB2 0.02 0.05 -0.03 -0.04 2.15 2.14 1gwsA1 MET 256 HB3 0.02 -0.09 0.05 -0.04 2.03 1.96 1gwsA1 MET 256 HG2 0.02 0.18 -0.43 -0.04 2.63 2.35 1gwsA1 MET 256 HG3 0.02 0.03 -0.26 -0.04 2.56 2.31 1gwsA1 MET 256 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.06 1gwsA1 LYS 257 H 0.02 0.07 0.11 -0.55 8.42 8.07 1gwsA1 LYS 257 HA 0.03 0.00 0.38 -0.75 4.32 3.98 1gwsA1 LYS 257 HB2 0.03 -0.13 0.26 -0.04 1.87 1.99 1gwsA1 LYS 257 HB3 0.04 0.11 0.07 -0.04 1.79 1.96 1gwsA1 LYS 257 HG2 0.02 -0.11 0.09 -0.04 1.46 1.42 1gwsA1 LYS 257 HG3 0.03 0.25 0.02 -0.04 1.46 1.72 1gwsA1 LYS 257 HD2 0.03 0.07 -0.54 -0.04 1.69 1.20 1gwsA1 LYS 257 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 1gwsA1 LYS 257 HE2 0.02 0.13 -0.38 -0.04 2.99 2.72 1gwsA1 LYS 257 HE3 0.01 -0.08 -0.11 -0.04 2.99 2.77 1gwsA1 GLY 258 H 0.03 0.20 0.11 -0.55 8.43 8.23 1gwsA1 GLY 258 HA2 0.03 0.09 0.38 -0.51 4.01 4.00 1gwsA1 GLY 258 HA3 0.04 0.03 0.41 -0.51 4.01 3.98 1gwsA1 THR 259 H 0.02 -0.10 0.22 -0.55 8.28 7.87 1gwsA1 THR 259 HA 0.00 0.19 0.56 -0.75 4.39 4.39 1gwsA1 THR 259 HB -0.01 0.02 0.15 -0.04 4.32 4.43 1gwsA1 THR 259 HG23 0.01 0.03 -0.24 -0.04 1.22 0.97 1gwsA1 MET 260 H 0.01 -0.20 0.22 -0.55 8.47 7.95 1gwsA1 MET 260 HA -0.07 0.19 0.83 -0.75 4.52 4.71 1gwsA1 MET 260 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 1gwsA1 MET 260 HB3 -0.41 0.12 0.11 -0.04 2.03 1.81 1gwsA1 MET 260 HG2 -0.10 -0.17 -0.11 -0.04 2.63 2.21 1gwsA1 MET 260 HG3 -0.36 0.04 -0.02 -0.04 2.56 2.17 1gwsA1 MET 260 HE3 -0.43 0.01 0.00 -0.04 2.10 1.64 1gwsA1 LYS 261 H 0.02 0.13 0.07 -0.55 8.42 8.08 1gwsA1 LYS 261 HA 0.05 -0.01 0.63 -0.75 4.32 4.23 1gwsA1 LYS 261 HB2 0.09 0.02 -0.22 -0.04 1.87 1.72 1gwsA1 LYS 261 HB3 0.03 0.25 -0.03 -0.04 1.79 2.00 1gwsA1 LYS 261 HG2 0.01 -0.11 -0.04 -0.04 1.46 1.28 1gwsA1 LYS 261 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 1gwsA1 LYS 261 HD2 0.02 0.09 -0.36 -0.04 1.69 1.40 1gwsA1 LYS 261 HD3 -0.01 -0.08 -0.15 -0.04 1.68 1.40 1gwsA1 LYS 261 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1gwsA1 LYS 261 HE3 0.00 0.03 -0.03 -0.04 2.99 2.94 1gwsA1 PRO 262 HA 0.09 0.07 0.38 -0.51 4.44 4.46 1gwsA1 PRO 262 HB2 0.05 0.07 0.01 -0.04 2.28 2.37 1gwsA1 PRO 262 HB3 0.06 -0.04 0.06 -0.04 2.02 2.06 1gwsA1 PRO 262 HG2 0.01 0.12 -0.08 -0.04 2.03 2.03 1gwsA1 PRO 262 HG3 0.01 -0.06 0.02 -0.04 2.03 1.96 1gwsA1 PRO 262 HD2 0.01 0.18 0.24 -0.04 3.68 4.07 1gwsA1 PRO 262 HD3 0.04 -0.00 0.18 -0.04 3.65 3.82 1gwsA1 VAL 263 H 0.00 0.45 0.22 -0.55 8.24 8.37 1gwsA1 VAL 263 HA -0.02 0.37 1.50 -0.75 4.13 5.24 1gwsA1 VAL 263 HB -0.16 0.33 -0.08 -0.04 2.12 2.17 1gwsA1 VAL 263 HG13 -0.29 -0.02 -0.19 -0.04 0.97 0.44 1gwsA1 VAL 263 HG23 -0.04 0.04 -0.14 -0.04 0.95 0.78 1gwsA1 ALA 264 H 0.02 0.25 0.15 -0.55 8.40 8.27 1gwsA1 ALA 264 HA 0.08 0.17 0.88 -0.75 4.34 4.71 1gwsA1 ALA 264 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1gwsA1 PHE 265 H 0.15 0.28 0.29 -0.55 8.34 8.51 1gwsA1 PHE 265 HA 0.02 0.18 0.80 -0.75 4.62 4.86 1gwsA1 PHE 265 HB2 -0.03 0.11 -0.26 -0.04 3.15 2.93 1gwsA1 PHE 265 HB3 0.01 -0.08 0.08 -0.04 3.06 3.03 1gwsA1 PHE 265 HD2 -0.02 -0.00 -0.05 -0.04 7.28 7.17 1gwsA1 PHE 265 HE2 -0.71 0.02 -0.07 -0.04 7.38 6.58 1gwsA1 PHE 265 HZ -0.51 0.03 -0.07 -0.04 7.32 6.72 1gwsA1 ASP 266 H -0.23 0.26 0.11 -0.55 8.40 7.99 1gwsA1 ASP 266 HA -0.13 0.16 0.73 -0.75 4.63 4.64 1gwsA1 ASP 266 HB2 -0.06 0.12 0.14 -0.04 2.71 2.87 1gwsA1 ASP 266 HB3 -0.08 0.00 0.25 -0.04 2.70 2.83 1gwsA1 HIS 267 H -0.12 0.37 0.17 -0.55 8.41 8.29 1gwsA1 HIS 267 HA -0.43 0.01 0.30 -0.75 4.63 3.76 1gwsA1 HIS 267 HB2 0.03 -0.08 -0.08 -0.04 3.26 3.09 1gwsA1 HIS 267 HB3 -0.01 0.27 -0.06 -0.04 3.20 3.36 1gwsA1 HIS 267 HD2 0.38 -0.03 -0.04 -0.04 6.97 7.23 1gwsA1 HIS 267 HE1 0.13 -0.03 -0.02 -0.04 7.75 7.79 1gwsA1 LYS 268 H 0.02 0.41 0.08 -0.55 8.42 8.37 1gwsA1 LYS 268 HA 0.08 0.08 0.46 -0.75 4.32 4.18 1gwsA1 LYS 268 HB2 0.03 -0.03 0.17 -0.04 1.87 1.99 1gwsA1 LYS 268 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.84 1gwsA1 LYS 268 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.25 1gwsA1 LYS 268 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1gwsA1 LYS 268 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1gwsA1 LYS 268 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 1gwsA1 LYS 268 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1gwsA1 LYS 268 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.92 1gwsA1 ALA 269 H -0.07 0.14 -0.21 -0.55 8.40 7.71 1gwsA1 ALA 269 HA -0.07 0.08 0.38 -0.75 4.34 3.98 1gwsA1 ALA 269 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 1gwsA1 HIS 270 H -0.07 0.36 -0.26 -0.55 8.41 7.89 1gwsA1 HIS 270 HA -0.05 0.04 0.28 -0.75 4.63 4.14 1gwsA1 HIS 270 HB2 -0.31 0.05 0.10 -0.04 3.26 3.06 1gwsA1 HIS 270 HB3 -0.01 -0.02 -0.01 -0.04 3.20 3.12 1gwsA1 HIS 270 HD2 0.15 0.02 -0.03 -0.04 6.97 7.05 1gwsA1 HIS 270 HE1 0.13 0.00 -0.01 -0.04 7.75 7.83 1gwsA1 GLU 271 H -0.05 0.48 -0.12 -0.55 8.60 8.37 1gwsA1 GLU 271 HA 0.01 -0.03 0.43 -0.75 4.29 3.94 1gwsA1 GLU 271 HB2 0.02 0.16 0.17 -0.04 2.09 2.40 1gwsA1 GLU 271 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 1gwsA1 GLU 271 HG2 0.10 -0.09 0.02 -0.04 2.34 2.33 1gwsA1 GLU 271 HG3 -0.04 0.08 0.09 -0.04 2.34 2.42 1gwsA1 ALA 272 H -0.03 0.37 -0.21 -0.55 8.40 7.98 1gwsA1 ALA 272 HA -0.02 0.04 0.34 -0.75 4.34 3.94 1gwsA1 ALA 272 HB3 -0.03 0.00 0.12 -0.04 1.41 1.45 1gwsA1 LYS 273 H -0.04 0.25 -0.43 -0.55 8.42 7.64 1gwsA1 LYS 273 HA -0.03 0.30 1.22 -0.75 4.32 5.06 1gwsA1 LYS 273 HB2 -0.08 -0.00 0.09 -0.04 1.87 1.83 1gwsA1 LYS 273 HB3 -0.04 -0.08 0.12 -0.04 1.79 1.75 1gwsA1 LYS 273 HG2 -0.07 -0.00 -0.22 -0.04 1.46 1.12 1gwsA1 LYS 273 HG3 -0.11 -0.09 -0.02 -0.04 1.46 1.21 1gwsA1 LYS 273 HD2 -0.05 -0.05 0.05 -0.04 1.69 1.60 1gwsA1 LYS 273 HD3 -0.04 0.10 0.05 -0.04 1.68 1.75 1gwsA1 LYS 273 HE2 -0.07 -0.06 -0.00 -0.04 2.99 2.82 1gwsA1 LYS 273 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1gwsA1 ALA 274 H 0.01 0.38 -0.10 -0.55 8.40 8.14 1gwsA1 ALA 274 HA 0.02 0.15 0.79 -0.75 4.34 4.55 1gwsA1 ALA 274 HB3 0.04 -0.05 0.10 -0.04 1.41 1.47 1gwsA1 ASN 275 H 0.03 0.09 0.17 -0.55 8.53 8.28 1gwsA1 ASN 275 HA 0.03 0.28 0.72 -0.75 4.76 5.04 1gwsA1 ASN 275 HB2 0.04 -0.01 0.08 -0.04 2.88 2.94 1gwsA1 ASN 275 HB3 0.04 -0.11 0.11 -0.04 2.79 2.80 1gwsA1 ASN 275 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1gwsA1 ASN 275 HD22 0.03 -0.03 0.02 -0.04 7.74 7.71 1gwsA1 ASP 276 H 0.04 0.33 0.03 -0.55 8.40 8.26 1gwsA1 ASP 276 HA 0.05 0.12 0.23 -0.75 4.63 4.28 1gwsA1 ASP 276 HB2 0.08 -0.15 0.19 -0.04 2.71 2.78 1gwsA1 ASP 276 HB3 0.08 0.24 0.26 -0.04 2.70 3.24 1gwsA1 CYS 277 H 0.06 0.16 0.12 -0.55 8.50 8.29 1gwsA1 CYS 277 HA 0.13 0.26 0.78 -0.75 4.58 5.00 1gwsA1 CYS 277 HB2 0.09 -0.02 0.06 -0.04 2.97 3.05 1gwsA1 CYS 277 HB3 0.21 0.02 0.03 -0.04 2.97 3.19 1gwsA1 ARG 278 H 0.09 0.06 -0.04 -0.55 8.46 8.01 1gwsA1 ARG 278 HA 0.13 0.24 0.05 -0.75 4.34 4.00 1gwsA1 ARG 278 HB2 0.08 -0.11 0.06 -0.04 1.90 1.89 1gwsA1 ARG 278 HB3 0.08 0.07 -0.25 -0.04 1.80 1.66 1gwsA1 ARG 278 HG2 0.08 0.16 -0.13 -0.04 1.67 1.73 1gwsA1 ARG 278 HG3 0.07 -0.06 -0.05 -0.04 1.67 1.58 1gwsA1 ARG 278 HD2 0.07 0.06 -0.09 -0.04 3.22 3.22 1gwsA1 ARG 278 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.16 1gwsA1 THR 279 H 0.06 0.03 -0.43 -0.55 8.28 7.39 1gwsA1 THR 279 HA 0.05 0.04 0.29 -0.75 4.39 4.01 1gwsA1 THR 279 HB 0.02 -0.00 -0.10 -0.04 4.32 4.20 1gwsA1 THR 279 HG23 0.01 0.03 -0.18 -0.04 1.22 1.03 1gwsA1 CYS 280 H -0.01 0.18 -0.30 -0.55 8.50 7.82 1gwsA1 CYS 280 HA -0.05 0.22 0.98 -0.75 4.58 4.98 1gwsA1 CYS 280 HB2 -0.36 -0.02 0.09 -0.04 2.97 2.64 1gwsA1 CYS 280 HB3 -0.26 0.00 0.04 -0.04 2.97 2.71 1gwsA1 HIS 281 H -0.04 0.38 0.02 -0.55 8.41 8.22 1gwsA1 HIS 281 HA -0.02 0.11 0.64 -0.75 4.63 4.61 1gwsA1 HIS 281 HB2 0.01 -0.11 -0.05 -0.04 3.26 3.07 1gwsA1 HIS 281 HB3 -0.02 0.26 -0.10 -0.04 3.20 3.29 1gwsA1 HIS 281 HD2 0.07 0.05 0.04 -0.04 6.97 7.08 1gwsA1 HIS 281 HE1 0.12 0.01 0.04 -0.04 7.75 7.87 1gwsA1 HIS 282 H 0.11 0.50 -0.18 -0.55 8.41 8.29 1gwsA1 HIS 282 HA 0.04 0.13 0.15 -0.75 4.63 4.20 1gwsA1 HIS 282 HB2 0.03 -0.06 0.03 -0.04 3.26 3.21 1gwsA1 HIS 282 HB3 0.01 0.14 -0.02 -0.04 3.20 3.29 1gwsA1 HIS 282 HD2 0.04 0.00 -0.17 -0.04 6.97 6.79 1gwsA1 HIS 282 HE1 0.21 -0.04 0.04 -0.04 7.75 7.92 1gwsA1 VAL 283 H -0.41 -0.01 -0.26 -0.55 8.24 7.01 1gwsA1 VAL 283 HA -0.03 0.29 1.19 -0.75 4.13 4.83 1gwsA1 VAL 283 HB -0.16 -0.06 0.03 -0.04 2.12 1.88 1gwsA1 VAL 283 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.73 1gwsA1 VAL 283 HG23 -0.15 -0.00 -0.06 -0.04 0.95 0.69 1gwsA1 ARG 284 H -0.07 0.22 0.05 -0.55 8.46 8.11 1gwsA1 ARG 284 HA -0.02 0.05 0.44 -0.75 4.34 4.05 1gwsA1 ARG 284 HB2 -0.04 0.03 0.11 -0.04 1.90 1.96 1gwsA1 ARG 284 HB3 -0.04 0.16 0.00 -0.04 1.80 1.88 1gwsA1 ARG 284 HG2 -0.06 -0.07 -0.18 -0.04 1.67 1.31 1gwsA1 ARG 284 HG3 -0.05 -0.02 -0.30 -0.04 1.67 1.26 1gwsA1 ARG 284 HD2 -0.04 0.01 -0.09 -0.04 3.22 3.06 1gwsA1 ARG 284 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 1gwsA1 ILE 285 H -0.07 0.10 0.13 -0.55 8.25 7.85 1gwsA1 ILE 285 HA -0.45 0.04 0.68 -0.75 4.18 3.71 1gwsA1 ILE 285 HB -0.13 0.06 0.15 -0.04 1.89 1.93 1gwsA1 ILE 285 HG12 -0.16 -0.00 0.03 -0.04 1.49 1.32 1gwsA1 ILE 285 HG13 -0.09 -0.02 0.15 -0.04 1.21 1.20 1gwsA1 ILE 285 HG23 -0.32 0.00 -0.05 -0.04 0.93 0.52 1gwsA1 ILE 285 HD13 -0.12 0.00 0.01 -0.04 0.88 0.74 1gwsA1 ASP 286 H -0.10 0.37 0.26 -0.55 8.40 8.38 1gwsA1 ASP 286 HA -0.05 0.02 0.29 -0.75 4.63 4.14 1gwsA1 ASP 286 HB2 -0.04 0.25 -0.13 -0.04 2.71 2.74 1gwsA1 ASP 286 HB3 -0.01 0.14 -0.15 -0.04 2.70 2.63 1gwsA1 THR 287 H 0.00 0.08 0.12 -0.55 8.28 7.94 1gwsA1 THR 287 HA 0.05 0.13 0.54 -0.75 4.39 4.36 1gwsA1 THR 287 HB 0.02 -0.19 0.19 -0.04 4.32 4.30 1gwsA1 THR 287 HG23 0.01 0.05 0.07 -0.04 1.22 1.31 1gwsA1 CYS 288 H 0.03 0.13 0.21 -0.55 8.50 8.32 1gwsA1 CYS 288 HA 0.09 0.24 0.79 -0.75 4.58 4.94 1gwsA1 CYS 288 HB2 0.00 -0.02 0.11 -0.04 2.97 3.02 1gwsA1 CYS 288 HB3 0.07 0.04 0.08 -0.04 2.97 3.12 1gwsA1 THR 289 H 0.03 0.01 0.08 -0.55 8.28 7.85 1gwsA1 THR 289 HA 0.06 0.38 0.34 -0.75 4.39 4.41 1gwsA1 THR 289 HB 0.02 -0.00 0.07 -0.04 4.32 4.37 1gwsA1 THR 289 HG23 0.02 0.04 0.16 -0.04 1.22 1.40 1gwsA1 ALA 290 H 0.01 0.08 -0.51 -0.55 8.40 7.42 1gwsA1 ALA 290 HA -0.01 0.04 0.33 -0.75 4.34 3.94 1gwsA1 ALA 290 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.32 1gwsA1 CYS 291 H -0.04 0.19 -0.45 -0.55 8.50 7.65 1gwsA1 CYS 291 HA -0.10 0.18 0.95 -0.75 4.58 4.86 1gwsA1 CYS 291 HB2 -0.36 0.07 -0.08 -0.04 2.97 2.56 1gwsA1 CYS 291 HB3 -0.24 -0.12 -0.25 -0.04 2.97 2.32 1gwsA1 HIS 292 H -0.00 0.53 0.12 -0.55 8.41 8.51 1gwsA1 HIS 292 HA 0.00 0.16 0.64 -0.75 4.63 4.67 1gwsA1 HIS 292 HB2 -0.00 0.00 0.12 -0.04 3.26 3.35 1gwsA1 HIS 292 HB3 0.01 -0.05 -0.10 -0.04 3.20 3.01 1gwsA1 HIS 292 HD2 0.03 0.02 0.10 -0.04 6.97 7.08 1gwsA1 HIS 292 HE1 0.05 -0.05 0.00 -0.04 7.75 7.72 1gwsA1 THR 293 H 0.05 0.15 0.04 -0.55 8.28 7.97 1gwsA1 THR 293 HA 0.05 0.18 0.82 -0.75 4.39 4.69 1gwsA1 THR 293 HB 0.04 0.21 0.17 -0.04 4.32 4.70 1gwsA1 THR 293 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.91 1gwsA1 VAL 294 H 0.04 0.79 0.23 -0.55 8.24 8.76 1gwsA1 VAL 294 HA 0.06 -0.06 0.32 -0.75 4.13 3.68 1gwsA1 VAL 294 HB 0.04 0.02 0.12 -0.04 2.12 2.26 1gwsA1 VAL 294 HG13 0.04 0.00 -0.13 -0.04 0.97 0.84 1gwsA1 VAL 294 HG23 0.04 0.05 -0.18 -0.04 0.95 0.82 1gwsA1 ASN 295 H 0.05 0.20 -0.04 -0.55 8.53 8.20 1gwsA1 ASN 295 HA 0.06 0.13 0.66 -0.75 4.76 4.86 1gwsA1 ASN 295 HB2 0.06 0.06 0.13 -0.04 2.88 3.09 1gwsA1 ASN 295 HB3 0.06 0.05 0.12 -0.04 2.79 2.98 1gwsA1 ASN 295 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1gwsA1 ASN 295 HD22 0.04 0.03 0.05 -0.04 7.74 7.81 1gwsA1 GLY 296 H 0.08 -0.03 -0.42 -0.55 8.43 7.52 1gwsA1 GLY 296 HA2 0.08 0.03 0.19 -0.51 4.01 3.80 1gwsA1 GLY 296 HA3 0.16 0.24 0.45 -0.51 4.01 4.35 1gwsA1 THR 297 H -0.09 0.20 0.17 -0.55 8.28 8.01 1gwsA1 THR 297 HA -0.03 0.17 0.71 -0.75 4.39 4.48 1gwsA1 THR 297 HB -0.10 0.32 0.13 -0.04 4.32 4.63 1gwsA1 THR 297 HG23 -0.14 -0.01 0.04 -0.04 1.22 1.07 1gwsA1 ALA 298 H -0.27 0.17 0.17 -0.55 8.40 7.92 1gwsA1 ALA 298 HA -1.08 0.11 0.57 -0.75 4.34 3.18 1gwsA1 ALA 298 HB3 -0.17 0.01 0.11 -0.04 1.41 1.32 1gwsA1 ASP 299 H -0.20 -0.06 -0.13 -0.55 8.40 7.46 1gwsA1 ASP 299 HA -0.13 0.11 0.62 -0.75 4.63 4.47 1gwsA1 ASP 299 HB2 -0.12 -0.04 0.11 -0.04 2.71 2.62 1gwsA1 ASP 299 HB3 -0.12 0.01 -0.01 -0.04 2.70 2.55 1gwsA1 SER 300 H -0.24 -0.05 -0.20 -0.55 8.46 7.42 1gwsA1 SER 300 HA -0.24 0.13 0.57 -0.75 4.49 4.19 1gwsA1 SER 300 HB2 -0.08 -0.15 0.18 -0.04 3.95 3.86 1gwsA1 SER 300 HB3 -0.69 -0.01 -0.08 -0.04 3.93 3.11 1gwsA1 LYS 301 H -0.00 0.08 -0.03 -0.55 8.42 7.92 1gwsA1 LYS 301 HA -0.23 0.53 1.24 -0.75 4.32 5.11 1gwsA1 LYS 301 HB2 0.04 -0.07 0.18 -0.04 1.87 1.98 1gwsA1 LYS 301 HB3 0.03 0.01 0.15 -0.04 1.79 1.93 1gwsA1 LYS 301 HG2 -0.05 0.19 -0.33 -0.04 1.46 1.23 1gwsA1 LYS 301 HG3 0.01 -0.07 -0.06 -0.04 1.46 1.30 1gwsA1 LYS 301 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1gwsA1 LYS 301 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 1gwsA1 LYS 301 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1gwsA1 LYS 301 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1gwsA1 PHE 302 H -0.43 0.85 -0.46 -0.55 8.34 7.74 1gwsA1 PHE 302 HA 0.02 -0.16 0.13 -0.75 4.62 3.85 1gwsA1 PHE 302 HB2 0.02 0.19 0.13 -0.04 3.15 3.44 1gwsA1 PHE 302 HB3 0.02 0.03 0.12 -0.04 3.06 3.19 1gwsA1 PHE 302 HD2 0.01 0.09 -0.36 -0.04 7.28 6.98 1gwsA1 PHE 302 HE2 0.00 0.00 -0.09 -0.04 7.38 7.25 1gwsA1 PHE 302 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 1gwsA1 VAL 303 H 0.06 -0.10 -0.38 -0.55 8.24 7.27 1gwsA1 VAL 303 HA 0.12 0.14 0.64 -0.75 4.13 4.28 1gwsA1 VAL 303 HB 0.23 -0.12 0.13 -0.04 2.12 2.32 1gwsA1 VAL 303 HG13 0.10 0.01 -0.14 -0.04 0.97 0.89 1gwsA1 VAL 303 HG23 0.09 0.04 -0.04 -0.04 0.95 1.00 1gwsA1 GLN 304 H 0.10 0.18 0.13 -0.55 8.47 8.34 1gwsA1 GLN 304 HA 0.13 0.13 0.46 -0.75 4.36 4.32 1gwsA1 GLN 304 HB2 0.07 0.33 0.14 -0.04 2.15 2.65 1gwsA1 GLN 304 HB3 0.09 0.13 -0.27 -0.04 2.02 1.93 1gwsA1 GLN 304 HG2 0.06 -0.02 0.10 -0.04 2.40 2.50 1gwsA1 GLN 304 HG3 0.06 -0.23 0.02 -0.04 2.39 2.19 1gwsA1 GLN 304 HE21 0.03 0.01 0.03 -0.04 6.97 6.99 1gwsA1 GLN 304 HE22 0.03 -0.07 0.02 -0.04 7.69 7.63 1gwsA1 LEU 305 H 0.09 0.77 -0.03 -0.55 8.37 8.65 1gwsA1 LEU 305 HA 0.01 0.04 0.28 -0.75 4.35 3.93 1gwsA1 LEU 305 HB2 0.06 0.22 -0.22 -0.04 1.64 1.66 1gwsA1 LEU 305 HB3 0.06 -0.04 -0.15 -0.04 1.64 1.46 1gwsA1 LEU 305 HG 0.01 -0.03 -0.24 -0.04 1.64 1.34 1gwsA1 LEU 305 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 1gwsA1 LEU 305 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 1gwsA1 GLU 306 H 0.07 0.19 -0.27 -0.55 8.60 8.04 1gwsA1 GLU 306 HA 0.20 0.09 0.33 -0.75 4.29 4.15 1gwsA1 GLU 306 HB2 0.11 0.04 0.01 -0.04 2.09 2.21 1gwsA1 GLU 306 HB3 0.15 0.02 0.02 -0.04 1.99 2.15 1gwsA1 GLU 306 HG2 0.06 -0.05 0.04 -0.04 2.34 2.34 1gwsA1 GLU 306 HG3 0.04 0.05 0.00 -0.04 2.34 2.39 1gwsA1 LYS 307 H 0.04 0.25 -0.33 -0.55 8.42 7.83 1gwsA1 LYS 307 HA 0.03 0.05 0.23 -0.75 4.32 3.87 1gwsA1 LYS 307 HB2 0.03 -0.05 0.12 -0.04 1.87 1.93 1gwsA1 LYS 307 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.77 1gwsA1 LYS 307 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1gwsA1 LYS 307 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.41 1gwsA1 LYS 307 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.58 1gwsA1 LYS 307 HD3 0.02 0.02 -0.03 -0.04 1.68 1.66 1gwsA1 LYS 307 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1gwsA1 LYS 307 HE3 0.01 -0.07 0.02 -0.04 2.99 2.90 1gwsA1 ALA 308 H -0.11 0.52 -0.14 -0.55 8.40 8.12 1gwsA1 ALA 308 HA -0.25 0.02 0.35 -0.75 4.34 3.70 1gwsA1 ALA 308 HB3 -0.58 0.01 0.01 -0.04 1.41 0.81 1gwsA1 MET 309 H -0.14 0.44 -0.37 -0.55 8.47 7.85 1gwsA1 MET 309 HA -0.27 0.07 0.90 -0.75 4.52 4.47 1gwsA1 MET 309 HB2 -0.47 0.08 0.04 -0.04 2.15 1.76 1gwsA1 MET 309 HB3 -0.44 -0.04 0.08 -0.04 2.03 1.60 1gwsA1 MET 309 HG2 -0.17 0.04 -0.11 -0.04 2.63 2.35 1gwsA1 MET 309 HG3 -0.17 -0.03 -0.07 -0.04 2.56 2.25 1gwsA1 MET 309 HE3 -0.13 -0.01 -0.04 -0.04 2.10 1.87 1gwsA1 HIS 310 H -0.04 0.40 0.00 -0.55 8.41 8.23 1gwsA1 HIS 310 HA -0.05 0.08 0.97 -0.75 4.63 4.88 1gwsA1 HIS 310 HB2 -0.01 0.11 0.01 -0.04 3.26 3.33 1gwsA1 HIS 310 HB3 0.00 -0.01 0.09 -0.04 3.20 3.23 1gwsA1 HIS 310 HD2 0.06 0.02 -0.04 -0.04 6.97 6.96 1gwsA1 HIS 310 HE1 0.12 -0.04 -0.06 -0.04 7.75 7.72 1gwsA1 GLN 311 H -0.03 0.38 0.04 -0.55 8.47 8.31 1gwsA1 GLN 311 HA 0.01 0.10 0.41 -0.75 4.36 4.13 1gwsA1 GLN 311 HB2 -0.02 0.10 0.18 -0.04 2.15 2.37 1gwsA1 GLN 311 HB3 -0.05 -0.07 0.12 -0.04 2.02 1.98 1gwsA1 GLN 311 HG2 -0.03 -0.21 -0.26 -0.04 2.40 1.86 1gwsA1 GLN 311 HG3 -0.01 0.06 -0.02 -0.04 2.39 2.39 1gwsA1 GLN 311 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 1gwsA1 GLN 311 HE22 -0.02 0.00 -0.11 -0.04 7.69 7.53 1gwsA1 PRO 312 HA -0.00 0.10 0.13 -0.51 4.44 4.16 1gwsA1 PRO 312 HB2 0.00 0.00 0.02 -0.04 2.28 2.26 1gwsA1 PRO 312 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1gwsA1 PRO 312 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1gwsA1 PRO 312 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 1gwsA1 PRO 312 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 1gwsA1 PRO 312 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1gwsA1 ASP 313 H -0.02 0.04 -0.33 -0.55 8.40 7.54 1gwsA1 ASP 313 HA -0.01 0.29 0.78 -0.75 4.63 4.94 1gwsA1 ASP 313 HB2 -0.01 0.02 0.11 -0.04 2.71 2.80 1gwsA1 ASP 313 HB3 -0.00 0.04 -0.13 -0.04 2.70 2.57 1gwsA1 SER 314 H -0.04 0.40 -0.12 -0.55 8.46 8.16 1gwsA1 SER 314 HA -0.04 0.26 1.06 -0.75 4.49 5.02 1gwsA1 SER 314 HB2 -0.06 0.04 -0.03 -0.04 3.95 3.86 1gwsA1 SER 314 HB3 -0.08 0.04 0.06 -0.04 3.93 3.91 1gwsA1 MET 315 H -0.04 0.19 0.12 -0.55 8.47 8.19 1gwsA1 MET 315 HA -0.03 0.17 0.37 -0.75 4.52 4.28 1gwsA1 MET 315 HB2 -0.01 0.04 0.04 -0.04 2.15 2.17 1gwsA1 MET 315 HB3 -0.02 -0.00 0.05 -0.04 2.03 2.01 1gwsA1 MET 315 HG2 0.00 -0.04 -0.03 -0.04 2.63 2.53 1gwsA1 MET 315 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 1gwsA1 MET 315 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1gwsA1 ARG 316 H -0.08 -0.06 -0.16 -0.55 8.46 7.60 1gwsA1 ARG 316 HA -0.06 0.22 0.47 -0.75 4.34 4.21 1gwsA1 ARG 316 HB2 -0.14 -0.10 0.06 -0.04 1.90 1.67 1gwsA1 ARG 316 HB3 -0.10 0.02 0.07 -0.04 1.80 1.75 1gwsA1 ARG 316 HG2 -0.03 0.14 0.14 -0.04 1.67 1.88 1gwsA1 ARG 316 HG3 -0.07 -0.03 0.08 -0.04 1.67 1.61 1gwsA1 ARG 316 HD2 -0.22 -0.08 0.05 -0.04 3.22 2.93 1gwsA1 ARG 316 HD3 -0.61 -0.02 0.03 -0.04 3.22 2.58 1gwsA1 SER 317 H -0.11 0.06 -0.35 -0.55 8.46 7.52 1gwsA1 SER 317 HA -0.19 0.31 0.94 -0.75 4.49 4.80 1gwsA1 SER 317 HB2 -0.17 -0.10 -0.34 -0.04 3.95 3.30 1gwsA1 SER 317 HB3 -0.13 0.04 -0.06 -0.04 3.93 3.73 1gwsA1 CYS 318 H -0.26 0.24 0.21 -0.55 8.50 8.14 1gwsA1 CYS 318 HA -0.41 0.06 0.27 -0.75 4.58 3.75 1gwsA1 CYS 318 HB2 -0.23 0.05 0.14 -0.04 2.97 2.89 1gwsA1 CYS 318 HB3 -0.28 -0.00 0.07 -0.04 2.97 2.72 1gwsA1 VAL 319 H -0.17 0.41 0.05 -0.55 8.24 7.99 1gwsA1 VAL 319 HA -0.09 0.06 0.39 -0.75 4.13 3.73 1gwsA1 VAL 319 HB 0.01 0.04 -0.07 -0.04 2.12 2.06 1gwsA1 VAL 319 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 1gwsA1 VAL 319 HG23 0.10 0.02 0.08 -0.04 0.95 1.10 1gwsA1 GLY 320 H -0.12 -0.01 -0.66 -0.55 8.43 7.09 1gwsA1 GLY 320 HA2 -0.04 0.15 0.11 -0.51 4.01 3.72 1gwsA1 GLY 320 HA3 -0.06 0.22 0.27 -0.51 4.01 3.92 1gwsA1 CYS 321 H -0.12 0.78 0.00 -0.55 8.50 8.61 1gwsA1 CYS 321 HA -0.02 -0.05 0.40 -0.75 4.58 4.16 1gwsA1 CYS 321 HB2 -0.05 0.21 0.06 -0.04 2.97 3.15 1gwsA1 CYS 321 HB3 -0.06 0.01 -0.00 -0.04 2.97 2.88 1gwsA1 HIS 322 H -0.11 0.48 -0.50 -0.55 8.41 7.73 1gwsA1 HIS 322 HA -0.08 -0.06 0.33 -0.75 4.63 4.07 1gwsA1 HIS 322 HB2 -0.14 0.14 0.12 -0.04 3.26 3.34 1gwsA1 HIS 322 HB3 -0.23 -0.09 0.01 -0.04 3.20 2.85 1gwsA1 HIS 322 HD2 0.01 -0.05 -0.13 -0.04 6.97 6.75 1gwsA1 HIS 322 HE1 0.20 -0.02 -0.05 -0.04 7.75 7.83 1gwsA1 ASN 323 H 0.00 0.59 -0.09 -0.55 8.53 8.49 1gwsA1 ASN 323 HA -0.02 -0.03 0.39 -0.75 4.76 4.34 1gwsA1 ASN 323 HB2 -0.01 0.19 0.22 -0.04 2.88 3.23 1gwsA1 ASN 323 HB3 0.00 -0.07 0.04 -0.04 2.79 2.72 1gwsA1 ASN 323 HD21 0.01 -0.14 -0.02 -0.04 7.03 6.85 1gwsA1 ASN 323 HD22 -0.00 0.24 0.06 -0.04 7.74 8.00 1gwsA1 THR 324 H -0.00 0.48 -0.26 -0.55 8.28 7.95 1gwsA1 THR 324 HA -0.00 0.07 0.28 -0.75 4.39 3.98 1gwsA1 THR 324 HB -0.00 -0.07 0.07 -0.04 4.32 4.28 1gwsA1 THR 324 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.19 1gwsA1 ARG 325 H -0.01 0.45 -0.30 -0.55 8.46 8.05 1gwsA1 ARG 325 HA -0.02 0.02 0.48 -0.75 4.34 4.06 1gwsA1 ARG 325 HB2 -0.06 0.13 0.17 -0.04 1.90 2.10 1gwsA1 ARG 325 HB3 -0.07 -0.09 0.09 -0.04 1.80 1.68 1gwsA1 ARG 325 HG2 0.02 0.10 0.01 -0.04 1.67 1.76 1gwsA1 ARG 325 HG3 -0.03 -0.08 0.03 -0.04 1.67 1.55 1gwsA1 ARG 325 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 1gwsA1 ARG 325 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1gwsA1 VAL 326 H -0.07 0.42 -0.27 -0.55 8.24 7.76 1gwsA1 VAL 326 HA -0.16 -0.03 0.39 -0.75 4.13 3.57 1gwsA1 VAL 326 HB -0.12 0.19 0.16 -0.04 2.12 2.31 1gwsA1 VAL 326 HG13 -0.03 -0.00 -0.05 -0.04 0.97 0.85 1gwsA1 VAL 326 HG23 -0.56 -0.04 -0.04 -0.04 0.95 0.27 1gwsA1 GLN 327 H -0.02 0.33 -0.62 -0.55 8.47 7.62 1gwsA1 GLN 327 HA 0.02 0.15 0.67 -0.75 4.36 4.45 1gwsA1 GLN 327 HB2 0.01 -0.03 -0.18 -0.04 2.15 1.90 1gwsA1 GLN 327 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1gwsA1 GLN 327 HG2 -0.00 0.16 0.06 -0.04 2.40 2.57 1gwsA1 GLN 327 HG3 0.00 -0.08 0.01 -0.04 2.39 2.28 1gwsA1 GLN 327 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.81 1gwsA1 GLN 327 HE22 0.00 -0.06 -0.08 -0.04 7.69 7.51 1gwsA1 GLN 328 H -0.02 0.36 -0.19 -0.55 8.47 8.07 1gwsA1 GLN 328 HA 0.00 0.10 0.62 -0.75 4.36 4.33 1gwsA1 GLN 328 HB2 -0.02 0.11 0.22 -0.04 2.15 2.43 1gwsA1 GLN 328 HB3 -0.00 -0.08 0.16 -0.04 2.02 2.06 1gwsA1 GLN 328 HG2 -0.02 0.03 0.17 -0.04 2.40 2.54 1gwsA1 GLN 328 HG3 -0.01 -0.05 0.10 -0.04 2.39 2.39 1gwsA1 GLN 328 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1gwsA1 GLN 328 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 1gwsA1 PRO 329 HA 0.03 0.19 0.44 -0.51 4.44 4.58 1gwsA1 PRO 329 HB2 0.01 -0.04 0.06 -0.04 2.28 2.28 1gwsA1 PRO 329 HB3 0.02 0.14 0.12 -0.04 2.02 2.26 1gwsA1 PRO 329 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 1gwsA1 PRO 329 HG3 0.01 0.15 0.13 -0.04 2.03 2.28 1gwsA1 PRO 329 HD2 0.01 0.02 0.26 -0.04 3.68 3.93 1gwsA1 PRO 329 HD3 0.01 0.23 0.30 -0.04 3.65 4.14 1gwsA1 THR 330 H 0.02 0.08 -0.39 -0.55 8.28 7.44 1gwsA1 THR 330 HA 0.03 0.11 0.18 -0.75 4.39 3.95 1gwsA1 THR 330 HB 0.03 0.01 -0.08 -0.04 4.32 4.24 1gwsA1 THR 330 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 1gwsA1 CYS 331 H 0.03 0.28 -0.33 -0.55 8.50 7.93 1gwsA1 CYS 331 HA 0.11 0.08 0.57 -0.75 4.58 4.59 1gwsA1 CYS 331 HB2 -0.01 0.30 -0.03 -0.04 2.97 3.19 1gwsA1 CYS 331 HB3 -0.06 -0.08 0.05 -0.04 2.97 2.84 1gwsA1 ALA 332 H 0.05 0.29 -0.27 -0.55 8.40 7.93 1gwsA1 ALA 332 HA 0.12 0.07 0.06 -0.75 4.34 3.83 1gwsA1 ALA 332 HB3 0.05 0.03 -0.05 -0.04 1.41 1.40 1gwsA1 GLY 333 H 0.07 0.26 -0.44 -0.55 8.43 7.78 1gwsA1 GLY 333 HA2 0.04 0.07 0.43 -0.51 4.01 4.04 1gwsA1 GLY 333 HA3 0.04 0.03 0.24 -0.51 4.01 3.82 1gwsA1 CYS 334 H 0.10 0.26 -0.16 -0.55 8.50 8.15 1gwsA1 CYS 334 HA 0.06 0.18 0.31 -0.75 4.58 4.37 1gwsA1 CYS 334 HB2 0.09 0.09 0.16 -0.04 2.97 3.27 1gwsA1 CYS 334 HB3 -0.08 -0.03 0.01 -0.04 2.97 2.83 1gwsA1 HIS 335 H 0.21 0.44 -0.03 -0.55 8.41 8.49 1gwsA1 HIS 335 HA 0.06 0.00 0.17 -0.75 4.63 4.11 1gwsA1 HIS 335 HB2 0.04 0.20 0.02 -0.04 3.26 3.48 1gwsA1 HIS 335 HB3 0.04 -0.02 0.04 -0.04 3.20 3.21 1gwsA1 HIS 335 HD2 0.08 0.14 0.08 -0.04 6.97 7.23 1gwsA1 HIS 335 HE1 0.13 -0.06 -0.09 -0.04 7.75 7.69 1gwsA1 GLY 336 H 0.12 0.53 -0.29 -0.55 8.43 8.25 1gwsA1 GLY 336 HA2 0.07 0.03 0.54 -0.51 4.01 4.15 1gwsA1 GLY 336 HA3 0.08 0.02 0.28 -0.51 4.01 3.88 1gwsA1 PHE 337 H 0.16 0.35 -0.30 -0.55 8.34 8.00 1gwsA1 PHE 337 HA -0.01 0.13 0.95 -0.75 4.62 4.93 1gwsA1 PHE 337 HB2 -0.05 -0.06 0.05 -0.04 3.15 3.06 1gwsA1 PHE 337 HB3 -0.05 0.19 0.23 -0.04 3.06 3.39 1gwsA1 PHE 337 HD2 -0.08 0.12 0.03 -0.04 7.28 7.31 1gwsA1 PHE 337 HE2 -0.23 -0.06 -0.08 -0.04 7.38 6.98 1gwsA1 PHE 337 HZ -1.17 -0.06 -0.01 -0.04 7.32 6.03 1gwsA1 ILE 338 H -0.00 0.30 0.10 -0.55 8.25 8.10 1gwsA1 ILE 338 HA -0.38 -0.01 0.26 -0.75 4.18 3.29 1gwsA1 ILE 338 HB -0.07 -0.04 0.05 -0.04 1.89 1.79 1gwsA1 ILE 338 HG12 -0.08 0.08 -0.02 -0.04 1.49 1.43 1gwsA1 ILE 338 HG13 -0.07 -0.06 -0.53 -0.04 1.21 0.51 1gwsA1 ILE 338 HG23 0.04 0.07 0.05 -0.04 0.93 1.05 1gwsA1 ILE 338 HD13 -0.33 -0.04 -0.17 -0.04 0.88 0.31 1gwsA1 LYS 339 H -0.10 0.06 0.17 -0.55 8.42 7.99 1gwsA1 LYS 339 HA -0.04 0.26 0.83 -0.75 4.32 4.61 1gwsA1 LYS 339 HB2 -0.04 0.00 0.14 -0.04 1.87 1.93 1gwsA1 LYS 339 HB3 -0.08 0.04 0.02 -0.04 1.79 1.72 1gwsA1 LYS 339 HG2 -0.06 -0.11 0.03 -0.04 1.46 1.27 1gwsA1 LYS 339 HG3 -0.04 0.15 -0.16 -0.04 1.46 1.38 1gwsA1 LYS 339 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.58 1gwsA1 LYS 339 HD3 -0.11 0.01 0.01 -0.04 1.68 1.55 1gwsA1 LYS 339 HE2 -0.09 -0.07 -0.02 -0.04 2.99 2.77 1gwsA1 LYS 339 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 1gwsA1 PRO 340 HA 0.02 0.06 0.69 -0.51 4.44 4.70 1gwsA1 PRO 340 HB2 0.02 -0.04 -0.10 -0.04 2.28 2.12 1gwsA1 PRO 340 HB3 0.04 0.01 0.09 -0.04 2.02 2.13 1gwsA1 PRO 340 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1gwsA1 PRO 340 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1gwsA1 PRO 340 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1gwsA1 PRO 340 HD3 0.00 0.30 0.12 -0.04 3.65 4.03 1gwsA1 THR 341 H 0.03 0.12 0.19 -0.55 8.28 8.07 1gwsA1 THR 341 HA 0.00 0.23 0.61 -0.75 4.39 4.48 1gwsA1 THR 341 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 1gwsA1 THR 341 HG23 0.02 0.05 0.02 -0.04 1.22 1.27 1gwsA1 LYS 342 H 0.04 0.07 -0.03 -0.55 8.42 7.94 1gwsA1 LYS 342 HA 0.04 0.02 0.27 -0.75 4.32 3.90 1gwsA1 LYS 342 HB2 0.00 0.17 -0.12 -0.04 1.87 1.88 1gwsA1 LYS 342 HB3 -0.00 -0.03 0.17 -0.04 1.79 1.89 1gwsA1 LYS 342 HG2 0.00 0.09 -0.22 -0.04 1.46 1.29 1gwsA1 LYS 342 HG3 -0.00 -0.00 -0.04 -0.04 1.46 1.38 1gwsA1 LYS 342 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1gwsA1 LYS 342 HD3 0.03 -0.11 -0.02 -0.04 1.68 1.54 1gwsA1 LYS 342 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 1gwsA1 LYS 342 HE3 0.02 0.05 -0.02 -0.04 2.99 2.99 1gwsA1 SER 343 H 0.04 -0.10 -0.56 -0.55 8.46 7.28 1gwsA1 SER 343 HA 0.01 0.19 0.46 -0.75 4.49 4.39 1gwsA1 SER 343 HB2 0.02 -0.01 0.09 -0.04 3.95 4.02 1gwsA1 SER 343 HB3 0.03 0.11 0.04 -0.04 3.93 4.07 1gwsA1 ASP 344 H 0.01 0.18 0.17 -0.55 8.40 8.22 1gwsA1 ASP 344 HA 0.01 0.10 0.43 -0.75 4.63 4.41 1gwsA1 ASP 344 HB2 0.01 -0.03 0.14 -0.04 2.71 2.79 1gwsA1 ASP 344 HB3 0.00 0.06 0.06 -0.04 2.70 2.77 1gwsA1 ALA 345 H 0.02 0.05 -0.15 -0.55 8.40 7.77 1gwsA1 ALA 345 HA 0.02 0.13 0.33 -0.75 4.34 4.07 1gwsA1 ALA 345 HB3 0.02 0.01 0.03 -0.04 1.41 1.44 1gwsA1 GLN 346 H 0.06 0.02 -0.39 -0.55 8.47 7.61 1gwsA1 GLN 346 HA 0.10 0.17 0.45 -0.75 4.36 4.32 1gwsA1 GLN 346 HB2 0.09 0.01 0.08 -0.04 2.15 2.29 1gwsA1 GLN 346 HB3 0.15 0.04 -0.03 -0.04 2.02 2.14 1gwsA1 GLN 346 HG2 0.09 -0.07 0.02 -0.04 2.40 2.40 1gwsA1 GLN 346 HG3 0.11 -0.11 0.06 -0.04 2.39 2.40 1gwsA1 GLN 346 HE21 0.22 0.53 0.18 -0.04 6.97 7.86 1gwsA1 GLN 346 HE22 0.13 -0.15 0.05 -0.04 7.69 7.68 1gwsA1 CYS 347 H 0.08 0.44 -0.05 -0.55 8.50 8.41 1gwsA1 CYS 347 HA 0.20 0.01 0.47 -0.75 4.58 4.51 1gwsA1 CYS 347 HB2 0.04 0.09 0.06 -0.04 2.97 3.11 1gwsA1 CYS 347 HB3 0.07 -0.06 0.07 -0.04 2.97 3.01 1gwsA1 GLY 348 H 0.06 0.39 -0.55 -0.55 8.43 7.79 1gwsA1 GLY 348 HA2 0.09 0.17 0.35 -0.51 4.01 4.11 1gwsA1 GLY 348 HA3 0.04 -0.00 0.29 -0.51 4.01 3.82 1gwsA1 VAL 349 H 0.04 0.50 -0.59 -0.55 8.24 7.65 1gwsA1 VAL 349 HA -0.12 0.12 0.64 -0.75 4.13 4.02 1gwsA1 VAL 349 HB -0.18 -0.01 0.09 -0.04 2.12 1.97 1gwsA1 VAL 349 HG13 -0.95 -0.02 -0.12 -0.04 0.97 -0.16 1gwsA1 VAL 349 HG23 -0.15 0.00 0.11 -0.04 0.95 0.88 1gwsA1 CYS 350 H 0.07 0.28 -0.17 -0.55 8.50 8.14 1gwsA1 CYS 350 HA -0.01 0.18 0.81 -0.75 4.58 4.81 1gwsA1 CYS 350 HB2 0.03 0.05 0.13 -0.04 2.97 3.13 1gwsA1 CYS 350 HB3 -0.13 -0.07 -0.03 -0.04 2.97 2.70 1gwsA1 HIS 351 H 0.18 0.45 0.14 -0.55 8.41 8.63 1gwsA1 HIS 351 HA 0.03 0.22 0.34 -0.75 4.63 4.47 1gwsA1 HIS 351 HB2 0.04 0.01 0.09 -0.04 3.26 3.35 1gwsA1 HIS 351 HB3 0.03 -0.12 0.05 -0.04 3.20 3.11 1gwsA1 HIS 351 HD2 0.11 0.10 0.10 -0.04 6.97 7.23 1gwsA1 HIS 351 HE1 0.11 -0.10 -0.07 -0.04 7.75 7.65 1gwsA1 VAL 352 H 0.03 0.40 0.23 -0.55 8.24 8.36 1gwsA1 VAL 352 HA 0.02 0.18 0.97 -0.75 4.13 4.54 1gwsA1 VAL 352 HB -0.01 -0.09 0.08 -0.04 2.12 2.06 1gwsA1 VAL 352 HG13 -0.00 0.05 -0.41 -0.04 0.97 0.56 1gwsA1 VAL 352 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.77 1gwsA1 ALA 353 H -0.02 0.17 0.12 -0.55 8.40 8.13 1gwsA1 ALA 353 HA -0.07 -0.03 0.52 -0.75 4.34 4.00 1gwsA1 ALA 353 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 1gwsA1 ALA 354 H -0.23 0.01 0.25 -0.55 8.40 7.89 1gwsA1 ALA 354 HA -0.15 0.16 0.62 -0.75 4.34 4.22 1gwsA1 ALA 354 HB3 -0.53 -0.01 0.06 -0.04 1.41 0.89 1gwsA1 PRO 355 HA -0.07 0.05 0.46 -0.51 4.44 4.36 1gwsA1 PRO 355 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 1gwsA1 PRO 355 HB3 -0.02 0.09 0.05 -0.04 2.02 2.10 1gwsA1 PRO 355 HG2 0.02 -0.02 0.12 -0.04 2.03 2.11 1gwsA1 PRO 355 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 1gwsA1 PRO 355 HD2 -0.08 0.02 0.22 -0.04 3.68 3.80 1gwsA1 PRO 355 HD3 -0.06 0.25 0.14 -0.04 3.65 3.94 1gwsA1 GLY 356 H -0.02 0.14 0.15 -0.55 8.43 8.15 1gwsA1 GLY 356 HA2 0.06 -0.01 0.34 -0.51 4.01 3.89 1gwsA1 GLY 356 HA3 0.14 0.10 0.41 -0.51 4.01 4.15 1gwsA1 PHE 357 H -0.22 0.44 -0.28 -0.55 8.34 7.73 1gwsA1 PHE 357 HA 0.01 0.06 0.40 -0.75 4.62 4.33 1gwsA1 PHE 357 HB2 0.01 -0.10 0.03 -0.04 3.15 3.04 1gwsA1 PHE 357 HB3 0.01 0.23 -0.18 -0.04 3.06 3.07 1gwsA1 PHE 357 HD2 0.01 0.02 -0.51 -0.04 7.28 6.76 1gwsA1 PHE 357 HE2 0.01 0.01 -0.12 -0.04 7.38 7.23 1gwsA1 PHE 357 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.19 1gwsA1 ASP 358 H 0.24 0.18 0.03 -0.55 8.40 8.31 1gwsA1 ASP 358 HA -0.03 0.19 0.90 -0.75 4.63 4.93 1gwsA1 ASP 358 HB2 0.04 0.06 0.04 -0.04 2.71 2.81 1gwsA1 ASP 358 HB3 0.09 0.01 0.15 -0.04 2.70 2.90 1gwsA1 ALA 359 H -0.14 0.28 0.07 -0.55 8.40 8.06 1gwsA1 ALA 359 HA 0.46 0.05 0.26 -0.75 4.34 4.36 1gwsA1 ALA 359 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1gwsA1 LYS 360 H 0.05 0.05 -0.33 -0.55 8.42 7.64 1gwsA1 LYS 360 HA 0.06 0.08 0.25 -0.75 4.32 3.95 1gwsA1 LYS 360 HB2 0.03 -0.04 -0.06 -0.04 1.87 1.76 1gwsA1 LYS 360 HB3 0.03 0.02 -0.07 -0.04 1.79 1.73 1gwsA1 LYS 360 HG2 0.02 -0.00 -0.27 -0.04 1.46 1.17 1gwsA1 LYS 360 HG3 0.03 0.10 -0.22 -0.04 1.46 1.33 1gwsA1 LYS 360 HD2 0.01 -0.03 -0.40 -0.04 1.69 1.22 1gwsA1 LYS 360 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.48 1gwsA1 LYS 360 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 1gwsA1 LYS 360 HE3 -0.00 0.15 -0.17 -0.04 2.99 2.93 1gwsA1 GLN 361 H 0.10 0.64 -0.46 -0.55 8.47 8.21 1gwsA1 GLN 361 HA 0.04 0.11 0.72 -0.75 4.36 4.47 1gwsA1 GLN 361 HB2 0.09 0.09 0.08 -0.04 2.15 2.37 1gwsA1 GLN 361 HB3 0.05 -0.04 0.15 -0.04 2.02 2.13 1gwsA1 GLN 361 HG2 0.05 -0.09 -0.21 -0.04 2.40 2.10 1gwsA1 GLN 361 HG3 0.05 -0.03 -0.01 -0.04 2.39 2.35 1gwsA1 GLN 361 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1gwsA1 GLN 361 HE22 0.03 -0.01 -0.18 -0.04 7.69 7.49 1gwsA1 VAL 362 H 0.10 0.71 -0.13 -0.55 8.24 8.37 1gwsA1 VAL 362 HA 0.01 0.10 0.95 -0.75 4.13 4.44 1gwsA1 VAL 362 HB 0.15 0.04 0.05 -0.04 2.12 2.32 1gwsA1 VAL 362 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1gwsA1 VAL 362 HG23 -0.11 -0.02 -0.19 -0.04 0.95 0.59 1gwsA1 GLU 363 H 0.00 0.09 0.13 -0.55 8.60 8.28 1gwsA1 GLU 363 HA 0.02 0.21 0.58 -0.75 4.29 4.35 1gwsA1 GLU 363 HB2 0.00 -0.15 0.03 -0.04 2.09 1.93 1gwsA1 GLU 363 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 1gwsA1 GLU 363 HG2 0.01 0.10 0.00 -0.04 2.34 2.42 1gwsA1 GLU 363 HG3 0.00 -0.01 0.10 -0.04 2.34 2.39 1gwsA1 ALA 364 H 0.03 0.31 0.21 -0.55 8.40 8.39 1gwsA1 ALA 364 HA 0.04 0.12 0.32 -0.75 4.34 4.07 1gwsA1 ALA 364 HB3 0.03 0.06 0.09 -0.04 1.41 1.54 1gwsA1 GLY 365 H 0.01 0.15 -0.08 -0.55 8.43 7.96 1gwsA1 GLY 365 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1gwsA1 GLY 365 HA3 0.00 0.10 0.24 -0.51 4.01 3.84 1gwsA1 ALA 366 H -0.00 0.29 -0.47 -0.55 8.40 7.68 1gwsA1 ALA 366 HA -0.02 0.06 0.36 -0.75 4.34 3.99 1gwsA1 ALA 366 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 1gwsA1 LEU 367 H 0.01 0.63 -0.14 -0.55 8.37 8.32 1gwsA1 LEU 367 HA 0.01 0.12 0.74 -0.75 4.35 4.47 1gwsA1 LEU 367 HB2 0.05 0.12 0.11 -0.04 1.64 1.87 1gwsA1 LEU 367 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.63 1gwsA1 LEU 367 HG 0.03 -0.01 -0.14 -0.04 1.64 1.47 1gwsA1 LEU 367 HD13 0.18 0.00 -0.09 -0.04 0.93 0.99 1gwsA1 LEU 367 HD23 0.09 0.00 -0.04 -0.04 0.89 0.91 1gwsA1 LEU 368 H 0.01 0.33 -0.05 -0.55 8.37 8.11 1gwsA1 LEU 368 HA 0.01 0.05 0.38 -0.75 4.35 4.05 1gwsA1 LEU 368 HB2 0.01 0.05 0.04 -0.04 1.64 1.69 1gwsA1 LEU 368 HB3 0.01 -0.02 0.01 -0.04 1.64 1.59 1gwsA1 LEU 368 HG 0.02 0.08 -0.14 -0.04 1.64 1.56 1gwsA1 LEU 368 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 1gwsA1 LEU 368 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 1gwsA1 ASN 369 H -0.00 0.38 -0.24 -0.55 8.53 8.12 1gwsA1 ASN 369 HA -0.01 0.04 0.38 -0.75 4.76 4.42 1gwsA1 ASN 369 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 1gwsA1 ASN 369 HB3 -0.01 -0.06 0.03 -0.04 2.79 2.71 1gwsA1 ASN 369 HD21 -0.01 -0.11 -0.06 -0.04 7.03 6.81 1gwsA1 ASN 369 HD22 -0.01 -0.05 -0.17 -0.04 7.74 7.48 1gwsA1 LEU 370 H -0.00 0.15 -0.70 -0.55 8.37 7.27 1gwsA1 LEU 370 HA -0.01 -0.01 0.49 -0.75 4.35 4.06 1gwsA1 LEU 370 HB2 0.01 0.27 0.06 -0.04 1.64 1.93 1gwsA1 LEU 370 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1gwsA1 LEU 370 HG 0.01 -0.10 -0.00 -0.04 1.64 1.50 1gwsA1 LEU 370 HD13 -0.03 0.04 0.05 -0.04 0.93 0.95 1gwsA1 LEU 370 HD23 0.02 -0.03 0.06 -0.04 0.89 0.91 1gwsA1 LYS 371 H -0.00 0.06 0.17 -0.55 8.42 8.09 1gwsA1 LYS 371 HA -0.01 0.17 0.64 -0.75 4.32 4.37 1gwsA1 LYS 371 HB2 -0.00 -0.05 0.17 -0.04 1.87 1.94 1gwsA1 LYS 371 HB3 -0.01 -0.11 0.06 -0.04 1.79 1.70 1gwsA1 LYS 371 HG2 -0.01 0.08 0.09 -0.04 1.46 1.58 1gwsA1 LYS 371 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 1gwsA1 LYS 371 HD2 -0.01 -0.04 0.07 -0.04 1.69 1.67 1gwsA1 LYS 371 HD3 -0.01 0.05 0.10 -0.04 1.68 1.77 1gwsA1 LYS 371 HE2 -0.01 0.05 0.03 -0.04 2.99 3.01 1gwsA1 LYS 371 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1gwsA1 ALA 372 H -0.01 0.20 0.18 -0.55 8.40 8.22 1gwsA1 ALA 372 HA -0.00 0.11 0.43 -0.75 4.34 4.12 1gwsA1 ALA 372 HB3 -0.02 0.03 0.15 -0.04 1.41 1.54 1gwsA1 GLU 373 H -0.01 0.12 -0.13 -0.55 8.60 8.04 1gwsA1 GLU 373 HA -0.00 0.07 0.33 -0.75 4.29 3.93 1gwsA1 GLU 373 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.05 1gwsA1 GLU 373 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 1gwsA1 GLU 373 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1gwsA1 GLU 373 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 1gwsA1 GLN 374 H 0.00 0.23 -0.35 -0.55 8.47 7.81 1gwsA1 GLN 374 HA 0.01 0.10 0.59 -0.75 4.36 4.31 1gwsA1 GLN 374 HB2 0.01 0.09 0.10 -0.04 2.15 2.31 1gwsA1 GLN 374 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1gwsA1 GLN 374 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 1gwsA1 GLN 374 HG3 0.00 -0.10 0.05 -0.04 2.39 2.30 1gwsA1 GLN 374 HE21 -0.01 0.03 0.04 -0.04 6.97 7.00 1gwsA1 GLN 374 HE22 -0.00 0.03 0.03 -0.04 7.69 7.70 1gwsA1 ARG 375 H 0.02 0.49 -0.04 -0.55 8.46 8.37 1gwsA1 ARG 375 HA 0.05 0.05 0.41 -0.75 4.34 4.09 1gwsA1 ARG 375 HB2 0.02 0.12 0.05 -0.04 1.90 2.05 1gwsA1 ARG 375 HB3 0.02 0.04 0.16 -0.04 1.80 1.98 1gwsA1 ARG 375 HG2 0.04 -0.15 -0.04 -0.04 1.67 1.48 1gwsA1 ARG 375 HG3 0.05 -0.02 0.06 -0.04 1.67 1.72 1gwsA1 ARG 375 HD2 0.04 0.04 0.04 -0.04 3.22 3.29 1gwsA1 ARG 375 HD3 0.03 0.26 -0.04 -0.04 3.22 3.44 1gwsA1 SER 376 H 0.02 0.70 0.04 -0.55 8.46 8.67 1gwsA1 SER 376 HA 0.03 0.14 0.44 -0.75 4.49 4.35 1gwsA1 SER 376 HB2 0.01 0.06 0.17 -0.04 3.95 4.14 1gwsA1 SER 376 HB3 0.01 -0.10 0.07 -0.04 3.93 3.87 1gwsA1 GLN 377 H 0.02 0.37 -0.44 -0.55 8.47 7.87 1gwsA1 GLN 377 HA 0.01 -0.00 0.33 -0.75 4.36 3.95 1gwsA1 GLN 377 HB2 0.01 -0.00 0.14 -0.04 2.15 2.26 1gwsA1 GLN 377 HB3 0.02 0.16 0.21 -0.04 2.02 2.37 1gwsA1 GLN 377 HG2 0.03 0.03 -0.17 -0.04 2.40 2.25 1gwsA1 GLN 377 HG3 0.02 -0.05 0.05 -0.04 2.39 2.36 1gwsA1 GLN 377 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 1gwsA1 GLN 377 HE22 0.02 0.04 0.06 -0.04 7.69 7.77 1gwsA1 VAL 378 H 0.04 0.39 -0.24 -0.55 8.24 7.88 1gwsA1 VAL 378 HA 0.04 0.05 0.48 -0.75 4.13 3.95 1gwsA1 VAL 378 HB 0.07 0.09 0.20 -0.04 2.12 2.44 1gwsA1 VAL 378 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.94 1gwsA1 VAL 378 HG23 0.10 0.06 0.05 -0.04 0.95 1.13 1gwsA1 ALA 379 H 0.04 0.57 -0.10 -0.55 8.40 8.35 1gwsA1 ALA 379 HA 0.03 0.02 0.18 -0.75 4.34 3.81 1gwsA1 ALA 379 HB3 0.05 -0.02 -0.16 -0.04 1.41 1.24 1gwsA1 ALA 380 H 0.02 0.68 -0.25 -0.55 8.40 8.30 1gwsA1 ALA 380 HA 0.01 -0.04 0.29 -0.75 4.34 3.84 1gwsA1 ALA 380 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1gwsA1 SER 381 H 0.01 0.58 -0.14 -0.55 8.46 8.37 1gwsA1 SER 381 HA -0.00 -0.03 0.40 -0.75 4.49 4.10 1gwsA1 SER 381 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 1gwsA1 SER 381 HB3 0.01 0.11 0.23 -0.04 3.93 4.25 1gwsA1 MET 382 H 0.00 0.53 -0.16 -0.55 8.47 8.29 1gwsA1 MET 382 HA -0.02 0.05 0.41 -0.75 4.52 4.21 1gwsA1 MET 382 HB2 0.00 0.04 0.17 -0.04 2.15 2.32 1gwsA1 MET 382 HB3 -0.00 -0.03 -0.08 -0.04 2.03 1.87 1gwsA1 MET 382 HG2 -0.04 0.24 -0.12 -0.04 2.63 2.67 1gwsA1 MET 382 HG3 -0.03 -0.04 0.06 -0.04 2.56 2.51 1gwsA1 MET 382 HE3 -0.00 0.00 -0.26 -0.04 2.10 1.80 1gwsA1 LEU 383 H 0.00 0.64 -0.06 -0.55 8.37 8.41 1gwsA1 LEU 383 HA -0.01 0.04 0.39 -0.75 4.35 4.03 1gwsA1 LEU 383 HB2 -0.00 0.08 0.21 -0.04 1.64 1.89 1gwsA1 LEU 383 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.54 1gwsA1 LEU 383 HG 0.01 0.06 -0.11 -0.04 1.64 1.56 1gwsA1 LEU 383 HD13 -0.01 -0.05 -0.17 -0.04 0.93 0.65 1gwsA1 LEU 383 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 1gwsA1 SER 384 H -0.01 0.77 0.01 -0.55 8.46 8.69 1gwsA1 SER 384 HA -0.01 -0.01 0.23 -0.75 4.49 3.95 1gwsA1 SER 384 HB2 -0.01 -0.10 0.08 -0.04 3.95 3.88 1gwsA1 SER 384 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 1gwsA1 ALA 385 H -0.01 0.40 -0.44 -0.55 8.40 7.80 1gwsA1 ALA 385 HA -0.01 0.02 0.54 -0.75 4.34 4.13 1gwsA1 ALA 385 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.40 1gwsA1 ARG 386 H -0.02 0.43 -0.34 -0.55 8.46 7.98 1gwsA1 ARG 386 HA -0.03 0.01 0.49 -0.75 4.34 4.06 1gwsA1 ARG 386 HB2 -0.03 0.04 0.12 -0.04 1.90 1.98 1gwsA1 ARG 386 HB3 -0.05 0.07 0.07 -0.04 1.80 1.85 1gwsA1 ARG 386 HG2 -0.05 0.02 0.09 -0.04 1.67 1.69 1gwsA1 ARG 386 HG3 -0.03 0.06 0.07 -0.04 1.67 1.74 1gwsA1 ARG 386 HD2 -0.06 0.03 0.06 -0.04 3.22 3.22 1gwsA1 ARG 386 HD3 -0.02 -0.08 0.02 -0.04 3.22 3.09 1gwsA1 PRO 387 HA -0.02 -0.04 0.54 -0.51 4.44 4.42 1gwsA1 PRO 387 HB2 -0.03 0.14 -0.03 -0.04 2.28 2.32 1gwsA1 PRO 387 HB3 -0.02 -0.07 0.14 -0.04 2.02 2.03 1gwsA1 PRO 387 HG2 -0.05 0.06 0.12 -0.04 2.03 2.12 1gwsA1 PRO 387 HG3 -0.03 -0.01 0.10 -0.04 2.03 2.05 1gwsA1 PRO 387 HD2 -0.04 0.10 0.28 -0.04 3.68 3.98 1gwsA1 PRO 387 HD3 -0.03 0.08 0.21 -0.04 3.65 3.88 1gwsA1 GLN 388 H -0.02 0.01 0.13 -0.55 8.47 8.05 1gwsA1 GLN 388 HA -0.02 0.11 0.46 -0.75 4.36 4.15 1gwsA1 GLN 388 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.18 1gwsA1 GLN 388 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.92 1gwsA1 GLN 388 HG2 -0.02 0.26 -0.15 -0.04 2.40 2.45 1gwsA1 GLN 388 HG3 -0.02 -0.04 0.08 -0.04 2.39 2.37 1gwsA1 GLN 388 HE21 -0.01 -0.11 -0.02 -0.04 6.97 6.79 1gwsA1 GLN 388 HE22 -0.01 0.24 -0.03 -0.04 7.69 7.85 1gwsA1 PRO 389 HA -0.02 0.11 0.54 -0.51 4.44 4.56 1gwsA1 PRO 389 HB2 -0.01 -0.05 -0.03 -0.04 2.28 2.15 1gwsA1 PRO 389 HB3 -0.02 0.07 0.06 -0.04 2.02 2.10 1gwsA1 PRO 389 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1gwsA1 PRO 389 HG3 -0.02 0.00 0.05 -0.04 2.03 2.03 1gwsA1 PRO 389 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 1gwsA1 PRO 389 HD3 -0.03 0.15 0.11 -0.04 3.65 3.84 1gwsA1 LYS 390 H -0.02 0.22 0.20 -0.55 8.42 8.26 1gwsA1 LYS 390 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1gwsA1 LYS 390 HB2 -0.02 0.11 0.09 -0.04 1.87 2.00 1gwsA1 LYS 390 HB3 -0.03 0.11 -0.01 -0.04 1.79 1.81 1gwsA1 LYS 390 HG2 -0.04 0.05 -0.11 -0.04 1.46 1.32 1gwsA1 LYS 390 HG3 -0.07 -0.06 -0.11 -0.04 1.46 1.17 1gwsA1 LYS 390 HD2 -0.04 -0.16 0.04 -0.04 1.69 1.49 1gwsA1 LYS 390 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 1gwsA1 LYS 390 HE2 -0.01 -0.12 0.05 -0.04 2.99 2.86 1gwsA1 LYS 390 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 1gwsA1 GLY 391 H -0.01 0.08 -0.06 -0.55 8.43 7.89 1gwsA1 GLY 391 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 1gwsA1 GLY 391 HA3 -0.02 0.08 0.38 -0.51 4.01 3.95 1gwsA1 THR 392 H -0.03 0.06 0.12 -0.55 8.28 7.89 1gwsA1 THR 392 HA -0.21 0.29 1.11 -0.75 4.39 4.83 1gwsA1 THR 392 HB -0.05 -0.03 0.06 -0.04 4.32 4.27 1gwsA1 THR 392 HG23 0.00 0.01 0.03 -0.04 1.22 1.23 1gwsA1 PHE 393 H -0.17 0.14 0.07 -0.55 8.34 7.83 1gwsA1 PHE 393 HA 0.01 0.08 0.49 -0.75 4.62 4.45 1gwsA1 PHE 393 HB2 0.01 0.01 -0.09 -0.04 3.15 3.04 1gwsA1 PHE 393 HB3 0.01 0.03 -0.07 -0.04 3.06 2.99 1gwsA1 PHE 393 HD2 0.01 0.04 -0.07 -0.04 7.28 7.23 1gwsA1 PHE 393 HE2 0.01 0.02 -0.22 -0.04 7.38 7.15 1gwsA1 PHE 393 HZ 0.01 -0.03 -0.17 -0.04 7.32 7.10 1gwsA1 ASP 394 H 0.19 0.13 0.12 -0.55 8.40 8.30 1gwsA1 ASP 394 HA 0.06 0.10 0.57 -0.75 4.63 4.61 1gwsA1 ASP 394 HB2 0.06 0.11 0.13 -0.04 2.71 2.96 1gwsA1 ASP 394 HB3 0.07 0.00 0.21 -0.04 2.70 2.94 1gwsA1 LEU 395 H 0.05 0.24 0.20 -0.55 8.37 8.31 1gwsA1 LEU 395 HA 0.05 0.07 0.15 -0.75 4.35 3.87 1gwsA1 LEU 395 HB2 0.01 -0.02 0.08 -0.04 1.64 1.68 1gwsA1 LEU 395 HB3 0.00 0.03 0.10 -0.04 1.64 1.73 1gwsA1 LEU 395 HG 0.04 0.10 0.12 -0.04 1.64 1.86 1gwsA1 LEU 395 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1gwsA1 LEU 395 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.80 1gwsA1 ASN 396 H 0.03 -0.01 -0.64 -0.55 8.53 7.36 1gwsA1 ASN 396 HA 0.01 0.14 0.61 -0.75 4.76 4.77 1gwsA1 ASN 396 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 1gwsA1 ASN 396 HB3 0.01 0.03 -0.04 -0.04 2.79 2.74 1gwsA1 ASN 396 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1gwsA1 ASN 396 HD22 0.01 -0.09 -0.15 -0.04 7.74 7.47 1gwsA1 ASP 397 H 0.02 0.80 0.00 -0.55 8.40 8.68 1gwsA1 ASP 397 HA -0.02 0.09 0.67 -0.75 4.63 4.63 1gwsA1 ASP 397 HB2 -0.04 0.03 0.03 -0.04 2.71 2.69 1gwsA1 ASP 397 HB3 -0.08 -0.03 0.15 -0.04 2.70 2.70 1gwsA1 ILE 398 H 0.02 0.32 -0.59 -0.55 8.25 7.44 1gwsA1 ILE 398 HA 0.02 0.24 0.92 -0.75 4.18 4.61 1gwsA1 ILE 398 HB 0.14 0.03 0.08 -0.04 1.89 2.10 1gwsA1 ILE 398 HG12 0.03 0.07 0.04 -0.04 1.49 1.58 1gwsA1 ILE 398 HG13 0.09 0.09 -0.34 -0.04 1.21 1.01 1gwsA1 ILE 398 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.65 1gwsA1 ILE 398 HD13 -0.08 -0.04 -0.08 -0.04 0.88 0.63 1gwsA1 PRO 399 HA 0.02 0.00 0.44 -0.51 4.44 4.39 1gwsA1 PRO 399 HB2 -0.03 -0.04 -0.03 -0.04 2.28 2.14 1gwsA1 PRO 399 HB3 -0.01 0.07 0.13 -0.04 2.02 2.16 1gwsA1 PRO 399 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 1gwsA1 PRO 399 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1gwsA1 PRO 399 HD2 0.12 0.09 0.18 -0.04 3.68 4.03 1gwsA1 PRO 399 HD3 0.02 0.23 0.21 -0.04 3.65 4.07 1gwsA1 GLU 400 H 0.01 0.13 0.25 -0.55 8.60 8.44 1gwsA1 GLU 400 HA 0.01 0.10 0.53 -0.75 4.29 4.17 1gwsA1 GLU 400 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 1gwsA1 GLU 400 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 1gwsA1 GLU 400 HG2 -0.02 -0.07 -0.02 -0.04 2.34 2.19 1gwsA1 GLU 400 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1gwsA1 LYS 401 H -0.01 0.16 -0.00 -0.55 8.42 8.02 1gwsA1 LYS 401 HA -0.06 0.18 1.00 -0.75 4.32 4.69 1gwsA1 LYS 401 HB2 -0.01 -0.03 -0.02 -0.04 1.87 1.77 1gwsA1 LYS 401 HB3 -0.01 0.04 -0.07 -0.04 1.79 1.71 1gwsA1 LYS 401 HG2 -0.02 -0.11 -0.31 -0.04 1.46 0.99 1gwsA1 LYS 401 HG3 -0.01 0.02 -0.10 -0.04 1.46 1.33 1gwsA1 LYS 401 HD2 -0.04 0.04 -0.07 -0.04 1.69 1.57 1gwsA1 LYS 401 HD3 -0.05 0.18 -0.12 -0.04 1.68 1.65 1gwsA1 LYS 401 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 1gwsA1 LYS 401 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1gwsA1 VAL 402 H -0.01 0.58 0.37 -0.55 8.24 8.63 1gwsA1 VAL 402 HA -0.00 0.20 1.10 -0.75 4.13 4.67 1gwsA1 VAL 402 HB 0.23 -0.00 0.15 -0.04 2.12 2.45 1gwsA1 VAL 402 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.82 1gwsA1 VAL 402 HG23 -0.28 0.01 -0.20 -0.04 0.95 0.44 1gwsA1 VAL 403 H 0.02 0.20 0.17 -0.55 8.24 8.08 1gwsA1 VAL 403 HA 0.04 0.52 1.37 -0.75 4.13 5.31 1gwsA1 VAL 403 HB 0.02 0.06 -0.11 -0.04 2.12 2.04 1gwsA1 VAL 403 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 1gwsA1 VAL 403 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.82 1gwsA1 ILE 404 H -0.03 0.83 0.24 -0.55 8.25 8.74 1gwsA1 ILE 404 HA -0.06 0.04 0.75 -0.75 4.18 4.16 1gwsA1 ILE 404 HB -0.27 0.01 0.27 -0.04 1.89 1.86 1gwsA1 ILE 404 HG12 -0.06 -0.03 -0.25 -0.04 1.49 1.11 1gwsA1 ILE 404 HG13 -0.06 0.21 -0.04 -0.04 1.21 1.29 1gwsA1 ILE 404 HG23 -0.62 -0.02 -0.00 -0.04 0.93 0.25 1gwsA1 ILE 404 HD13 -0.42 0.01 -0.03 -0.04 0.88 0.40 1gwsA1 GLY 405 H -0.01 0.20 0.17 -0.55 8.43 8.24 1gwsA1 GLY 405 HA2 -0.02 0.26 1.07 -0.51 4.01 4.81 1gwsA1 GLY 405 HA3 -0.00 0.10 0.32 -0.51 4.01 3.92 1gwsA1 SER 406 H 0.02 0.11 0.09 -0.55 8.46 8.14 1gwsA1 SER 406 HA 0.03 0.16 0.18 -0.75 4.49 4.10 1gwsA1 SER 406 HB2 0.05 0.07 0.16 -0.04 3.95 4.18 1gwsA1 SER 406 HB3 0.05 -0.04 0.14 -0.04 3.93 4.05 1gwsA1 ILE 407 H 0.03 0.00 -0.50 -0.55 8.25 7.23 1gwsA1 ILE 407 HA 0.03 0.25 0.78 -0.75 4.18 4.49 1gwsA1 ILE 407 HB 0.02 0.02 0.17 -0.04 1.89 2.06 1gwsA1 ILE 407 HG12 0.11 -0.09 -0.15 -0.04 1.49 1.32 1gwsA1 ILE 407 HG13 0.02 0.06 -0.29 -0.04 1.21 0.97 1gwsA1 ILE 407 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 1gwsA1 ILE 407 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 1gwsA1 ALA 408 H 0.01 0.47 -0.14 -0.55 8.40 8.19 1gwsA1 ALA 408 HA -0.01 -0.03 0.33 -0.75 4.34 3.88 1gwsA1 ALA 408 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1gwsA1 LYS 409 H -0.00 0.06 0.08 -0.55 8.42 8.01 1gwsA1 LYS 409 HA -0.01 0.08 0.36 -0.75 4.32 3.99 1gwsA1 LYS 409 HB2 -0.01 0.23 -0.15 -0.04 1.87 1.90 1gwsA1 LYS 409 HB3 -0.02 -0.23 0.14 -0.04 1.79 1.64 1gwsA1 LYS 409 HG2 -0.03 -0.00 -0.14 -0.04 1.46 1.24 1gwsA1 LYS 409 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 1gwsA1 LYS 409 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 1gwsA1 LYS 409 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1gwsA1 LYS 409 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1gwsA1 LYS 409 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1gwsA1 GLU 410 H -0.04 0.13 0.16 -0.55 8.60 8.30 1gwsA1 GLU 410 HA -0.14 0.07 0.42 -0.75 4.29 3.88 1gwsA1 GLU 410 HB2 -0.09 0.00 0.08 -0.04 2.09 2.05 1gwsA1 GLU 410 HB3 -0.24 -0.00 0.12 -0.04 1.99 1.82 1gwsA1 GLU 410 HG2 -0.04 -0.02 0.12 -0.04 2.34 2.35 1gwsA1 GLU 410 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 1gwsA1 TYR 411 H 0.03 -0.11 -0.23 -0.55 8.29 7.43 1gwsA1 TYR 411 HA -0.04 0.00 0.88 -0.75 4.56 4.66 1gwsA1 TYR 411 HB2 -0.30 -0.10 -0.07 -0.04 3.06 2.56 1gwsA1 TYR 411 HB3 -0.06 0.25 -0.05 -0.04 2.98 3.09 1gwsA1 TYR 411 HD2 -0.09 -0.02 -0.21 -0.04 7.15 6.79 1gwsA1 TYR 411 HE2 0.02 -0.07 -0.05 -0.04 6.85 6.71 1gwsA1 GLN 412 H 0.15 0.61 0.11 -0.55 8.47 8.80 1gwsA1 GLN 412 HA 0.04 0.11 0.75 -0.75 4.36 4.51 1gwsA1 GLN 412 HB2 0.04 -0.01 0.12 -0.04 2.15 2.26 1gwsA1 GLN 412 HB3 0.04 -0.07 -0.02 -0.04 2.02 1.93 1gwsA1 GLN 412 HG2 0.10 0.38 -0.07 -0.04 2.40 2.77 1gwsA1 GLN 412 HG3 0.07 0.05 -0.07 -0.04 2.39 2.40 1gwsA1 GLN 412 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.89 1gwsA1 GLN 412 HE22 0.04 0.00 -0.02 -0.04 7.69 7.68 1gwsA1 PRO 413 HA 0.01 0.08 0.53 -0.51 4.44 4.55 1gwsA1 PRO 413 HB2 0.02 -0.01 -0.19 -0.04 2.28 2.05 1gwsA1 PRO 413 HB3 0.00 -0.08 -0.18 -0.04 2.02 1.72 1gwsA1 PRO 413 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 1gwsA1 PRO 413 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1gwsA1 PRO 413 HD2 0.03 0.08 0.14 -0.04 3.68 3.90 1gwsA1 PRO 413 HD3 0.02 0.14 0.20 -0.04 3.65 3.98 1gwsA1 SER 414 H -0.02 0.66 0.34 -0.55 8.46 8.89 1gwsA1 SER 414 HA 0.04 0.25 0.96 -0.75 4.49 4.99 1gwsA1 SER 414 HB2 0.06 -0.00 0.05 -0.04 3.95 4.02 1gwsA1 SER 414 HB3 -0.09 -0.15 0.22 -0.04 3.93 3.87 1gwsA1 GLU 415 H 0.03 0.27 0.24 -0.55 8.60 8.60 1gwsA1 GLU 415 HA 0.06 0.10 0.86 -0.75 4.29 4.55 1gwsA1 GLU 415 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 1gwsA1 GLU 415 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 1gwsA1 GLU 415 HG2 0.03 -0.01 -0.13 -0.04 2.34 2.20 1gwsA1 GLU 415 HG3 0.03 -0.04 -0.06 -0.04 2.34 2.23 1gwsA1 PHE 416 H 0.17 0.49 0.34 -0.55 8.34 8.78 1gwsA1 PHE 416 HA -0.01 0.27 0.96 -0.75 4.62 5.09 1gwsA1 PHE 416 HB2 -0.04 0.10 -0.11 -0.04 3.15 3.06 1gwsA1 PHE 416 HB3 -0.04 0.07 -0.02 -0.04 3.06 3.03 1gwsA1 PHE 416 HD2 -0.01 0.03 0.01 -0.04 7.28 7.28 1gwsA1 PHE 416 HE2 0.05 0.03 -0.06 -0.04 7.38 7.35 1gwsA1 PHE 416 HZ 0.15 0.05 -0.06 -0.04 7.32 7.41 1gwsA1 PRO 417 HA -0.15 0.14 0.67 -0.51 4.44 4.59 1gwsA1 PRO 417 HB2 -0.08 -0.06 0.22 -0.04 2.28 2.31 1gwsA1 PRO 417 HB3 -0.05 0.05 0.11 -0.04 2.02 2.08 1gwsA1 PRO 417 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 1gwsA1 PRO 417 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 1gwsA1 PRO 417 HD2 0.16 0.13 0.18 -0.04 3.68 4.11 1gwsA1 PRO 417 HD3 0.07 0.28 0.25 -0.04 3.65 4.21 1gwsA1 HIS 418 H -0.49 0.46 0.07 -0.55 8.41 7.90 1gwsA1 HIS 418 HA -0.82 0.03 0.22 -0.75 4.63 3.30 1gwsA1 HIS 418 HB2 -0.39 -0.03 0.03 -0.04 3.26 2.83 1gwsA1 HIS 418 HB3 -0.18 0.13 -0.03 -0.04 3.20 3.08 1gwsA1 HIS 418 HD2 0.25 -0.02 -0.04 -0.04 6.97 7.11 1gwsA1 HIS 418 HE1 0.13 0.03 -0.02 -0.04 7.75 7.84 1gwsA1 ARG 419 H -0.04 0.43 0.04 -0.55 8.46 8.33 1gwsA1 ARG 419 HA -0.12 0.03 0.33 -0.75 4.34 3.83 1gwsA1 ARG 419 HB2 0.00 0.15 0.22 -0.04 1.90 2.23 1gwsA1 ARG 419 HB3 -0.03 -0.05 0.11 -0.04 1.80 1.79 1gwsA1 ARG 419 HG2 -0.03 -0.12 0.02 -0.04 1.67 1.50 1gwsA1 ARG 419 HG3 -0.01 0.16 0.02 -0.04 1.67 1.80 1gwsA1 ARG 419 HD2 -0.01 -0.08 -0.03 -0.04 3.22 3.06 1gwsA1 ARG 419 HD3 -0.00 -0.11 -0.13 -0.04 3.22 2.93 1gwsA1 LYS 420 H -0.08 0.17 -0.10 -0.55 8.42 7.85 1gwsA1 LYS 420 HA -0.04 0.02 0.60 -0.75 4.32 4.15 1gwsA1 LYS 420 HB2 -0.05 -0.05 0.12 -0.04 1.87 1.86 1gwsA1 LYS 420 HB3 -0.07 0.16 0.12 -0.04 1.79 1.97 1gwsA1 LYS 420 HG2 -0.03 0.01 -0.11 -0.04 1.46 1.29 1gwsA1 LYS 420 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1gwsA1 LYS 420 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.62 1gwsA1 LYS 420 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 1gwsA1 LYS 420 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 1gwsA1 LYS 420 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1gwsA1 ILE 421 H -0.12 0.62 -0.06 -0.55 8.25 8.14 1gwsA1 ILE 421 HA -0.02 0.02 0.50 -0.75 4.18 3.93 1gwsA1 ILE 421 HB -0.11 0.14 0.13 -0.04 1.89 2.01 1gwsA1 ILE 421 HG12 0.03 -0.01 0.01 -0.04 1.49 1.48 1gwsA1 ILE 421 HG13 -0.07 0.08 0.04 -0.04 1.21 1.22 1gwsA1 ILE 421 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 1gwsA1 ILE 421 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 1gwsA1 VAL 422 H -0.14 0.63 0.03 -0.55 8.24 8.21 1gwsA1 VAL 422 HA -0.05 0.04 0.40 -0.75 4.13 3.76 1gwsA1 VAL 422 HB -0.09 0.07 0.10 -0.04 2.12 2.16 1gwsA1 VAL 422 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.85 1gwsA1 VAL 422 HG23 -0.25 0.05 -0.03 -0.04 0.95 0.68 1gwsA1 LYS 423 H -0.04 0.48 -0.22 -0.55 8.42 8.09 1gwsA1 LYS 423 HA -0.01 -0.01 0.28 -0.75 4.32 3.82 1gwsA1 LYS 423 HB2 -0.02 0.10 0.15 -0.04 1.87 2.05 1gwsA1 LYS 423 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 1gwsA1 LYS 423 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.39 1gwsA1 LYS 423 HG3 -0.03 0.27 0.11 -0.04 1.46 1.78 1gwsA1 LYS 423 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1gwsA1 LYS 423 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1gwsA1 LYS 423 HE2 -0.00 -0.05 -0.00 -0.04 2.99 2.90 1gwsA1 LYS 423 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1gwsA1 THR 424 H -0.02 0.51 -0.17 -0.55 8.28 8.06 1gwsA1 THR 424 HA -0.00 -0.02 0.52 -0.75 4.39 4.14 1gwsA1 THR 424 HB -0.00 0.20 0.17 -0.04 4.32 4.65 1gwsA1 THR 424 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 1gwsA1 LEU 425 H -0.00 0.54 -0.13 -0.55 8.37 8.24 1gwsA1 LEU 425 HA 0.02 0.06 0.44 -0.75 4.35 4.12 1gwsA1 LEU 425 HB2 0.00 0.11 0.25 -0.04 1.64 1.96 1gwsA1 LEU 425 HB3 0.02 -0.04 0.08 -0.04 1.64 1.66 1gwsA1 LEU 425 HG 0.01 0.29 0.08 -0.04 1.64 1.98 1gwsA1 LEU 425 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 1gwsA1 LEU 425 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1gwsA1 ILE 426 H 0.01 0.59 -0.06 -0.55 8.25 8.24 1gwsA1 ILE 426 HA 0.03 -0.01 0.26 -0.75 4.18 3.71 1gwsA1 ILE 426 HB 0.01 0.10 0.17 -0.04 1.89 2.13 1gwsA1 ILE 426 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1gwsA1 ILE 426 HG13 0.01 0.15 0.07 -0.04 1.21 1.39 1gwsA1 ILE 426 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1gwsA1 ILE 426 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.80 1gwsA1 ALA 427 H 0.01 0.71 -0.03 -0.55 8.40 8.54 1gwsA1 ALA 427 HA 0.01 -0.02 0.54 -0.75 4.34 4.11 1gwsA1 ALA 427 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1gwsA1 GLY 428 H 0.01 0.66 -0.21 -0.55 8.43 8.35 1gwsA1 GLY 428 HA2 0.01 -0.02 0.43 -0.51 4.01 3.92 1gwsA1 GLY 428 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 1gwsA1 ILE 429 H 0.03 0.43 -0.15 -0.55 8.25 8.01 1gwsA1 ILE 429 HA 0.03 -0.06 0.35 -0.75 4.18 3.74 1gwsA1 ILE 429 HB 0.05 0.13 0.15 -0.04 1.89 2.18 1gwsA1 ILE 429 HG12 0.11 -0.11 -0.03 -0.04 1.49 1.42 1gwsA1 ILE 429 HG13 0.08 0.09 -0.04 -0.04 1.21 1.30 1gwsA1 ILE 429 HG23 0.04 0.00 -0.19 -0.04 0.93 0.75 1gwsA1 ILE 429 HD13 0.16 -0.03 -0.09 -0.04 0.88 0.88 1gwsA1 GLY 430 H 0.01 0.41 -0.26 -0.55 8.43 8.05 1gwsA1 GLY 430 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 1gwsA1 GLY 430 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 1gwsA1 GLU 431 H -0.01 0.10 0.22 -0.55 8.60 8.37 1gwsA1 GLU 431 HA -0.01 0.15 0.37 -0.75 4.29 4.04 1gwsA1 GLU 431 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.16 1gwsA1 GLU 431 HB3 -0.02 -0.03 0.10 -0.04 1.99 1.99 1gwsA1 GLU 431 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 1gwsA1 GLU 431 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 1gwsA1 ASP 432 H -0.01 0.56 -0.19 -0.55 8.40 8.21 1gwsA1 ASP 432 HA -0.04 -0.03 0.38 -0.75 4.63 4.18 1gwsA1 ASP 432 HB2 -0.03 0.12 0.16 -0.04 2.71 2.91 1gwsA1 ASP 432 HB3 -0.03 0.09 0.13 -0.04 2.70 2.85 1gwsA1 LYS 433 H -0.06 0.14 0.24 -0.55 8.42 8.18 1gwsA1 LYS 433 HA -0.04 0.18 0.52 -0.75 4.32 4.23 1gwsA1 LYS 433 HB2 -0.07 -0.02 0.12 -0.04 1.87 1.85 1gwsA1 LYS 433 HB3 -0.05 0.03 0.10 -0.04 1.79 1.82 1gwsA1 LYS 433 HG2 -0.05 0.16 0.12 -0.04 1.46 1.65 1gwsA1 LYS 433 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.40 1gwsA1 LYS 433 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1gwsA1 LYS 433 HD3 -0.03 0.05 -0.05 -0.04 1.68 1.61 1gwsA1 LYS 433 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.88 1gwsA1 LYS 433 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1gwsA1 LEU 434 H -0.09 0.09 -0.05 -0.55 8.37 7.77 1gwsA1 LEU 434 HA 0.03 0.11 0.43 -0.75 4.35 4.16 1gwsA1 LEU 434 HB2 -0.17 -0.05 0.14 -0.04 1.64 1.52 1gwsA1 LEU 434 HB3 -0.20 0.06 -0.01 -0.04 1.64 1.45 1gwsA1 LEU 434 HG -0.44 0.05 -0.03 -0.04 1.64 1.17 1gwsA1 LEU 434 HD13 -1.07 0.00 0.01 -0.04 0.93 -0.17 1gwsA1 LEU 434 HD23 -0.25 0.01 0.02 -0.04 0.89 0.63 1gwsA1 ALA 435 H -0.12 0.08 -0.28 -0.55 8.40 7.54 1gwsA1 ALA 435 HA -0.60 0.04 0.26 -0.75 4.34 3.29 1gwsA1 ALA 435 HB3 -0.10 0.05 -0.03 -0.04 1.41 1.30 1gwsA1 ALA 436 H -0.06 0.38 -0.19 -0.55 8.40 7.98 1gwsA1 ALA 436 HA -0.00 0.01 0.39 -0.75 4.34 3.99 1gwsA1 ALA 436 HB3 -0.02 0.01 0.04 -0.04 1.41 1.41 1gwsA1 THR 437 H -0.02 0.34 -0.33 -0.55 8.28 7.72 1gwsA1 THR 437 HA -0.07 0.22 0.80 -0.75 4.39 4.59 1gwsA1 THR 437 HB -0.09 0.03 0.02 -0.04 4.32 4.23 1gwsA1 THR 437 HG23 -0.01 -0.04 0.09 -0.04 1.22 1.21 1gwsA1 PHE 438 H 0.07 0.39 -0.07 -0.55 8.34 8.17 1gwsA1 PHE 438 HA 0.01 0.11 0.41 -0.75 4.62 4.40 1gwsA1 PHE 438 HB2 -0.13 0.17 0.08 -0.04 3.15 3.23 1gwsA1 PHE 438 HB3 0.03 -0.09 0.05 -0.04 3.06 3.00 1gwsA1 PHE 438 HD2 -0.02 0.06 0.07 -0.04 7.28 7.35 1gwsA1 PHE 438 HE2 0.04 -0.03 -0.04 -0.04 7.38 7.31 1gwsA1 PHE 438 HZ 0.17 -0.04 -0.08 -0.04 7.32 7.32 1gwsA1 HIS 439 H 0.02 0.38 -0.35 -0.55 8.41 7.92 1gwsA1 HIS 439 HA 0.07 -0.05 0.47 -0.75 4.63 4.37 1gwsA1 HIS 439 HB2 0.04 0.22 0.13 -0.04 3.26 3.61 1gwsA1 HIS 439 HB3 0.03 -0.13 0.03 -0.04 3.20 3.08 1gwsA1 HIS 439 HD2 0.14 0.01 -0.27 -0.04 6.97 6.81 1gwsA1 HIS 439 HE1 0.13 0.01 -0.06 -0.04 7.75 7.78 1gwsA1 ILE 440 H 0.11 0.28 0.06 -0.55 8.25 8.15 1gwsA1 ILE 440 HA 0.01 0.22 0.12 -0.75 4.18 3.77 1gwsA1 ILE 440 HB 0.00 -0.02 0.04 -0.04 1.89 1.88 1gwsA1 ILE 440 HG12 0.07 -0.00 0.05 -0.04 1.49 1.57 1gwsA1 ILE 440 HG13 0.03 -0.09 -0.20 -0.04 1.21 0.91 1gwsA1 ILE 440 HG23 -0.00 0.11 -0.08 -0.04 0.93 0.93 1gwsA1 ILE 440 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 1gwsA1 GLU 441 H 0.02 0.08 -0.18 -0.55 8.60 7.97 1gwsA1 GLU 441 HA -0.04 0.29 0.95 -0.75 4.29 4.73 1gwsA1 GLU 441 HB2 -0.01 -0.17 -0.04 -0.04 2.09 1.82 1gwsA1 GLU 441 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.99 1gwsA1 GLU 441 HG2 0.01 0.17 -0.21 -0.04 2.34 2.27 1gwsA1 GLU 441 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.14 1gwsA1 LYS 442 H -0.18 0.18 0.08 -0.55 8.42 7.95 1gwsA1 LYS 442 HA -0.28 0.65 0.50 -0.75 4.32 4.44 1gwsA1 LYS 442 HB2 -0.65 -0.09 0.04 -0.04 1.87 1.14 1gwsA1 LYS 442 HB3 -1.42 -0.12 -0.16 -0.04 1.79 0.04 1gwsA1 LYS 442 HG2 -0.23 0.29 -0.31 -0.04 1.46 1.17 1gwsA1 LYS 442 HG3 -0.18 -0.01 -0.03 -0.04 1.46 1.20 1gwsA1 LYS 442 HD2 -0.06 -0.07 -0.04 -0.04 1.69 1.48 1gwsA1 LYS 442 HD3 -0.12 -0.13 -0.14 -0.04 1.68 1.25 1gwsA1 LYS 442 HE2 -0.05 0.19 -0.07 -0.04 2.99 3.02 1gwsA1 LYS 442 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 1gwsA1 GLY 443 H -0.20 0.06 -0.40 -0.55 8.43 7.35 1gwsA1 GLY 443 HA2 0.02 0.14 0.50 -0.51 4.01 4.15 1gwsA1 GLY 443 HA3 0.14 -0.04 0.18 -0.51 4.01 3.78 1gwsA1 THR 444 H -0.05 0.56 -0.38 -0.55 8.28 7.85 1gwsA1 THR 444 HA 0.01 0.04 0.46 -0.75 4.39 4.15 1gwsA1 THR 444 HB -0.02 0.11 0.00 -0.04 4.32 4.36 1gwsA1 THR 444 HG23 0.01 0.01 -0.05 -0.04 1.22 1.16 1gwsA1 LEU 445 H -0.07 0.25 -0.21 -0.55 8.37 7.80 1gwsA1 LEU 445 HA -0.16 0.10 0.28 -0.75 4.35 3.82 1gwsA1 LEU 445 HB2 -0.04 0.02 0.10 -0.04 1.64 1.68 1gwsA1 LEU 445 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.58 1gwsA1 LEU 445 HG -0.04 0.02 -0.00 -0.04 1.64 1.58 1gwsA1 LEU 445 HD13 -0.23 0.01 -0.07 -0.04 0.93 0.60 1gwsA1 LEU 445 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1gwsA1 CYS 446 H 0.06 0.11 -0.47 -0.55 8.50 7.65 1gwsA1 CYS 446 HA 0.15 0.02 0.27 -0.75 4.58 4.27 1gwsA1 CYS 446 HB2 0.18 0.14 0.13 -0.04 2.97 3.38 1gwsA1 CYS 446 HB3 0.27 0.02 0.09 -0.04 2.97 3.31 1gwsA1 GLN 447 H 0.08 0.39 -0.29 -0.55 8.47 8.10 1gwsA1 GLN 447 HA 0.17 0.24 0.26 -0.75 4.36 4.28 1gwsA1 GLN 447 HB2 0.04 0.11 0.08 -0.04 2.15 2.34 1gwsA1 GLN 447 HB3 0.08 -0.08 0.07 -0.04 2.02 2.05 1gwsA1 GLN 447 HG2 0.12 0.21 -0.05 -0.04 2.40 2.63 1gwsA1 GLN 447 HG3 0.09 0.07 0.02 -0.04 2.39 2.53 1gwsA1 GLN 447 HE21 0.05 -0.16 -0.01 -0.04 6.97 6.80 1gwsA1 GLN 447 HE22 0.07 0.65 0.04 -0.04 7.69 8.41 1gwsA1 GLY 448 H 0.03 0.50 -0.57 -0.55 8.43 7.84 1gwsA1 GLY 448 HA2 0.04 0.04 0.44 -0.51 4.01 4.02 1gwsA1 GLY 448 HA3 0.00 -0.01 0.26 -0.51 4.01 3.75 1gwsA1 CYS 449 H 0.03 0.35 -0.21 -0.55 8.50 8.11 1gwsA1 CYS 449 HA -0.16 0.20 0.86 -0.75 4.58 4.72 1gwsA1 CYS 449 HB2 -0.24 0.00 0.03 -0.04 2.97 2.72 1gwsA1 CYS 449 HB3 -0.25 -0.08 0.01 -0.04 2.97 2.61 1gwsA1 HIS 450 H 0.08 0.72 0.19 -0.55 8.41 8.86 1gwsA1 HIS 450 HA 0.14 0.08 0.50 -0.75 4.63 4.60 1gwsA1 HIS 450 HB2 0.11 -0.04 -0.01 -0.04 3.26 3.29 1gwsA1 HIS 450 HB3 0.12 0.01 0.03 -0.04 3.20 3.32 1gwsA1 HIS 450 HD2 0.14 -0.02 0.06 -0.04 6.97 7.10 1gwsA1 HIS 450 HE1 0.12 -0.08 -0.07 -0.04 7.75 7.68 1gwsA1 HIS 451 H 0.31 0.37 -0.20 -0.55 8.41 8.34 1gwsA1 HIS 451 HA 0.10 0.11 0.50 -0.75 4.63 4.59 1gwsA1 HIS 451 HB2 -0.04 -0.12 0.09 -0.04 3.26 3.16 1gwsA1 HIS 451 HB3 0.15 0.13 -0.06 -0.04 3.20 3.37 1gwsA1 HIS 451 HD2 0.20 -0.04 -0.05 -0.04 6.97 7.03 1gwsA1 HIS 451 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 1gwsA1 ASN 452 H 0.04 0.11 0.12 -0.55 8.53 8.25 1gwsA1 ASN 452 HA -0.05 -0.05 0.31 -0.75 4.76 4.22 1gwsA1 ASN 452 HB2 -0.16 0.20 -0.26 -0.04 2.88 2.62 1gwsA1 ASN 452 HB3 -0.12 -0.05 0.15 -0.04 2.79 2.73 1gwsA1 ASN 452 HD21 -0.66 -0.00 -0.06 -0.04 7.03 6.27 1gwsA1 ASN 452 HD22 -0.61 0.05 -0.12 -0.04 7.74 7.03 1gwsA1 SER 453 H 0.08 0.28 -0.33 -0.55 8.46 7.94 1gwsA1 SER 453 HA 0.03 0.08 0.56 -0.75 4.49 4.40 1gwsA1 SER 453 HB2 0.05 -0.07 0.12 -0.04 3.95 4.00 1gwsA1 SER 453 HB3 0.07 0.07 -0.28 -0.04 3.93 3.75 1gwsA1 PRO 454 HA 0.04 -0.03 0.44 -0.51 4.44 4.39 1gwsA1 PRO 454 HB2 0.04 0.04 -0.07 -0.04 2.28 2.24 1gwsA1 PRO 454 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 1gwsA1 PRO 454 HG2 0.02 0.02 0.04 -0.04 2.03 2.08 1gwsA1 PRO 454 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 1gwsA1 PRO 454 HD2 0.03 0.12 0.14 -0.04 3.68 3.93 1gwsA1 PRO 454 HD3 0.03 0.17 0.17 -0.04 3.65 3.97 1gwsA1 ALA 455 H 0.06 0.03 0.12 -0.55 8.40 8.06 1gwsA1 ALA 455 HA 0.10 0.17 0.32 -0.75 4.34 4.18 1gwsA1 ALA 455 HB3 0.06 -0.06 -0.05 -0.04 1.41 1.32 1gwsA1 SER 456 H 0.17 0.29 0.18 -0.55 8.46 8.55 1gwsA1 SER 456 HA 0.22 0.00 0.45 -0.75 4.49 4.40 1gwsA1 SER 456 HB2 0.06 0.16 -0.25 -0.04 3.95 3.88 1gwsA1 SER 456 HB3 0.04 0.18 -0.35 -0.04 3.93 3.75 1gwsA1 LEU 457 H -0.17 0.13 0.10 -0.55 8.37 7.89 1gwsA1 LEU 457 HA -0.47 0.10 0.52 -0.75 4.35 3.75 1gwsA1 LEU 457 HB2 -0.43 -0.07 0.14 -0.04 1.64 1.24 1gwsA1 LEU 457 HB3 -0.28 0.08 -0.05 -0.04 1.64 1.34 1gwsA1 LEU 457 HG -1.44 -0.08 0.00 -0.04 1.64 0.09 1gwsA1 LEU 457 HD13 -0.23 0.00 0.02 -0.04 0.93 0.69 1gwsA1 LEU 457 HD23 -0.46 0.03 -0.02 -0.04 0.89 0.40 1gwsA1 THR 458 H -0.08 -0.01 -0.27 -0.55 8.28 7.36 1gwsA1 THR 458 HA -0.09 0.29 0.92 -0.75 4.39 4.76 1gwsA1 THR 458 HB -0.05 0.04 0.06 -0.04 4.32 4.33 1gwsA1 THR 458 HG23 -0.08 -0.02 -0.19 -0.04 1.22 0.89 1gwsA1 PRO 459 HA -0.04 0.08 0.30 -0.51 4.44 4.27 1gwsA1 PRO 459 HB2 -0.23 0.15 -0.08 -0.04 2.28 2.08 1gwsA1 PRO 459 HB3 -0.15 0.04 0.01 -0.04 2.02 1.88 1gwsA1 PRO 459 HG2 -1.04 -0.01 -0.03 -0.04 2.03 0.91 1gwsA1 PRO 459 HG3 -0.64 0.03 -0.01 -0.04 2.03 1.37 1gwsA1 PRO 459 HD2 -0.17 0.06 0.06 -0.04 3.68 3.59 1gwsA1 PRO 459 HD3 -0.16 0.19 -0.39 -0.04 3.65 3.25 1gwsA1 PRO 460 HA 0.02 0.06 0.45 -0.51 4.44 4.46 1gwsA1 PRO 460 HB2 0.06 0.09 -0.01 -0.04 2.28 2.38 1gwsA1 PRO 460 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 1gwsA1 PRO 460 HG2 0.06 0.09 -0.00 -0.04 2.03 2.13 1gwsA1 PRO 460 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1gwsA1 PRO 460 HD2 0.09 0.15 0.07 -0.04 3.68 3.94 1gwsA1 PRO 460 HD3 0.03 0.12 0.17 -0.04 3.65 3.92 1gwsA1 LYS 461 H 0.05 0.04 0.13 -0.55 8.42 8.10 1gwsA1 LYS 461 HA 0.11 0.17 0.49 -0.75 4.32 4.33 1gwsA1 LYS 461 HB2 0.06 -0.02 0.09 -0.04 1.87 1.96 1gwsA1 LYS 461 HB3 0.09 -0.15 0.06 -0.04 1.79 1.74 1gwsA1 LYS 461 HG2 0.07 0.06 0.05 -0.04 1.46 1.59 1gwsA1 LYS 461 HG3 0.04 0.06 0.04 -0.04 1.46 1.57 1gwsA1 LYS 461 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 1gwsA1 LYS 461 HD3 0.06 -0.06 0.05 -0.04 1.68 1.68 1gwsA1 LYS 461 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 1gwsA1 LYS 461 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 1gwsA1 CYS 462 H 0.12 0.13 0.13 -0.55 8.50 8.33 1gwsA1 CYS 462 HA 0.13 0.23 0.22 -0.75 4.58 4.40 1gwsA1 CYS 462 HB2 -0.19 -0.07 0.04 -0.04 2.97 2.71 1gwsA1 CYS 462 HB3 -0.16 0.09 0.01 -0.04 2.97 2.87 1gwsA1 ALA 463 H 0.07 0.01 -0.19 -0.55 8.40 7.74 1gwsA1 ALA 463 HA 0.05 0.19 0.30 -0.75 4.34 4.13 1gwsA1 ALA 463 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 1gwsA1 SER 464 H 0.07 0.38 -0.64 -0.55 8.46 7.71 1gwsA1 SER 464 HA 0.03 -0.06 0.20 -0.75 4.49 3.92 1gwsA1 SER 464 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 1gwsA1 SER 464 HB3 0.05 -0.15 0.09 -0.04 3.93 3.88 1gwsA1 CYS 465 H 0.08 0.52 -0.56 -0.55 8.50 7.99 1gwsA1 CYS 465 HA -0.01 0.09 0.19 -0.75 4.58 4.10 1gwsA1 CYS 465 HB2 -0.07 -0.08 0.16 -0.04 2.97 2.94 1gwsA1 CYS 465 HB3 -0.02 0.19 -0.01 -0.04 2.97 3.09 1gwsA1 HIS 466 H 0.08 0.31 -0.14 -0.55 8.41 8.11 1gwsA1 HIS 466 HA -0.00 0.15 0.57 -0.75 4.63 4.59 1gwsA1 HIS 466 HB2 -0.06 -0.02 -0.15 -0.04 3.26 2.99 1gwsA1 HIS 466 HB3 -0.08 -0.07 -0.19 -0.04 3.20 2.82 1gwsA1 HIS 466 HD2 0.05 -0.01 -0.15 -0.04 6.97 6.82 1gwsA1 HIS 466 HE1 0.11 -0.05 -0.00 -0.04 7.75 7.76 1gwsA1 GLY 467 H 0.03 0.24 0.06 -0.55 8.43 8.21 1gwsA1 GLY 467 HA2 0.03 -0.04 0.30 -0.51 4.01 3.79 1gwsA1 GLY 467 HA3 0.04 0.06 0.41 -0.51 4.01 4.00 1gwsA1 LYS 468 H 0.05 0.07 0.19 -0.55 8.42 8.17 1gwsA1 LYS 468 HA 0.06 0.07 0.55 -0.75 4.32 4.24 1gwsA1 LYS 468 HB2 0.11 -0.06 0.01 -0.04 1.87 1.88 1gwsA1 LYS 468 HB3 0.09 0.06 0.17 -0.04 1.79 2.07 1gwsA1 LYS 468 HG2 0.05 0.05 0.11 -0.04 1.46 1.62 1gwsA1 LYS 468 HG3 0.04 -0.05 0.16 -0.04 1.46 1.57 1gwsA1 LYS 468 HD2 0.04 0.03 0.05 -0.04 1.69 1.77 1gwsA1 LYS 468 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1gwsA1 LYS 468 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.00 1gwsA1 LYS 468 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 1gwsA1 PRO 469 HA 0.01 0.12 0.51 -0.51 4.44 4.58 1gwsA1 PRO 469 HB2 -0.08 0.07 0.26 -0.04 2.28 2.49 1gwsA1 PRO 469 HB3 -0.03 -0.05 0.13 -0.04 2.02 2.03 1gwsA1 PRO 469 HG2 0.02 0.10 0.12 -0.04 2.03 2.23 1gwsA1 PRO 469 HG3 0.02 -0.03 0.11 -0.04 2.03 2.10 1gwsA1 PRO 469 HD2 0.13 0.14 0.12 -0.04 3.68 4.03 1gwsA1 PRO 469 HD3 0.07 0.10 0.28 -0.04 3.65 4.06 1gwsA1 PHE 470 H 0.15 0.26 -0.12 -0.55 8.34 8.08 1gwsA1 PHE 470 HA 0.00 0.39 1.41 -0.75 4.62 5.67 1gwsA1 PHE 470 HB2 0.00 -0.04 -0.09 -0.04 3.15 2.98 1gwsA1 PHE 470 HB3 0.00 0.00 0.02 -0.04 3.06 3.04 1gwsA1 PHE 470 HD2 0.00 -0.04 -0.03 -0.04 7.28 7.17 1gwsA1 PHE 470 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1gwsA1 PHE 470 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1gwsA1 ASP 471 H 0.06 0.14 -0.02 -0.55 8.40 8.03 1gwsA1 ASP 471 HA 0.07 0.21 1.29 -0.75 4.63 5.44 1gwsA1 ASP 471 HB2 0.05 -0.04 0.07 -0.04 2.71 2.75 1gwsA1 ASP 471 HB3 0.03 0.07 -0.29 -0.04 2.70 2.47 1gwsA1 ALA 472 H 0.01 0.20 0.09 -0.55 8.40 8.15 1gwsA1 ALA 472 HA -0.02 0.10 0.41 -0.75 4.34 4.07 1gwsA1 ALA 472 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.42 1gwsA1 ASP 473 H 0.02 -0.05 -0.25 -0.55 8.40 7.57 1gwsA1 ASP 473 HA 0.01 0.22 0.77 -0.75 4.63 4.87 1gwsA1 ASP 473 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 1gwsA1 ASP 473 HB3 0.02 -0.13 0.18 -0.04 2.70 2.73 1gwsA1 ARG 474 H 0.02 0.05 0.07 -0.55 8.46 8.04 1gwsA1 ARG 474 HA 0.01 0.16 0.60 -0.75 4.34 4.36 1gwsA1 ARG 474 HB2 0.01 -0.05 0.12 -0.04 1.90 1.95 1gwsA1 ARG 474 HB3 0.01 0.02 -0.08 -0.04 1.80 1.72 1gwsA1 ARG 474 HG2 0.01 0.06 -0.05 -0.04 1.67 1.65 1gwsA1 ARG 474 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 1gwsA1 ARG 474 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1gwsA1 ARG 474 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1gwsA1 GLY 475 H 0.01 0.29 0.09 -0.55 8.43 8.28 1gwsA1 GLY 475 HA2 0.02 0.02 0.72 -0.51 4.01 4.26 1gwsA1 GLY 475 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 1gwsA1 ASP 476 H 0.01 0.03 0.09 -0.55 8.40 7.98 1gwsA1 ASP 476 HA 0.00 -0.00 0.47 -0.75 4.63 4.35 1gwsA1 ASP 476 HB2 -0.00 -0.05 0.12 -0.04 2.71 2.74 1gwsA1 ASP 476 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 1gwsA1 ARG 477 H 0.00 -0.00 0.13 -0.55 8.46 8.04 1gwsA1 ARG 477 HA 0.04 0.01 0.29 -0.75 4.34 3.92 1gwsA1 ARG 477 HB2 0.06 0.03 0.16 -0.04 1.90 2.11 1gwsA1 ARG 477 HB3 -0.00 -0.09 0.11 -0.04 1.80 1.78 1gwsA1 ARG 477 HG2 0.05 0.20 -0.36 -0.04 1.67 1.52 1gwsA1 ARG 477 HG3 -0.09 0.02 -0.02 -0.04 1.67 1.54 1gwsA1 ARG 477 HD2 -0.09 -0.04 -0.09 -0.04 3.22 2.96 1gwsA1 ARG 477 HD3 -0.04 -0.16 -0.61 -0.04 3.22 2.36 1gwsA1 PRO 478 HA 0.05 -0.04 0.12 -0.51 4.44 4.07 1gwsA1 PRO 478 HB2 0.04 0.01 -0.03 -0.04 2.28 2.26 1gwsA1 PRO 478 HB3 0.02 -0.07 -0.08 -0.04 2.02 1.85 1gwsA1 PRO 478 HG2 0.12 0.08 0.03 -0.04 2.03 2.22 1gwsA1 PRO 478 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 1gwsA1 PRO 478 HD2 0.29 0.13 0.12 -0.04 3.68 4.18 1gwsA1 PRO 478 HD3 0.11 0.06 0.21 -0.04 3.65 4.00 1gwsA1 GLY 479 H 0.03 0.02 0.12 -0.55 8.43 8.06 1gwsA1 GLY 479 HA2 0.06 0.17 0.61 -0.51 4.01 4.33 1gwsA1 GLY 479 HA3 0.02 -0.02 0.31 -0.51 4.01 3.81 1gwsA1 LEU 480 H 0.00 0.75 0.01 -0.55 8.37 8.59 1gwsA1 LEU 480 HA -0.23 0.08 0.22 -0.75 4.35 3.67 1gwsA1 LEU 480 HB2 -0.01 0.30 0.04 -0.04 1.64 1.93 1gwsA1 LEU 480 HB3 0.00 -0.08 0.04 -0.04 1.64 1.57 1gwsA1 LEU 480 HG -0.00 -0.06 -0.19 -0.04 1.64 1.35 1gwsA1 LEU 480 HD13 -0.35 0.01 -0.08 -0.04 0.93 0.46 1gwsA1 LEU 480 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1gwsA1 LYS 481 H -0.05 0.15 -0.15 -0.55 8.42 7.82 1gwsA1 LYS 481 HA 0.05 0.06 0.31 -0.75 4.32 3.98 1gwsA1 LYS 481 HB2 -0.06 0.03 0.06 -0.04 1.87 1.86 1gwsA1 LYS 481 HB3 -0.09 -0.02 0.01 -0.04 1.79 1.65 1gwsA1 LYS 481 HG2 -0.41 0.00 -0.28 -0.04 1.46 0.73 1gwsA1 LYS 481 HG3 -0.29 0.00 -0.01 -0.04 1.46 1.12 1gwsA1 LYS 481 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 1gwsA1 LYS 481 HD3 -0.11 0.01 -0.07 -0.04 1.68 1.48 1gwsA1 LYS 481 HE2 -0.20 -0.00 -0.04 -0.04 2.99 2.71 1gwsA1 LYS 481 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.88 1gwsA1 ALA 482 H -0.07 0.12 -0.26 -0.55 8.40 7.64 1gwsA1 ALA 482 HA -0.04 0.07 0.42 -0.75 4.34 4.04 1gwsA1 ALA 482 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1gwsA1 ALA 483 H -0.16 0.49 -0.26 -0.55 8.40 7.92 1gwsA1 ALA 483 HA -0.15 0.08 0.46 -0.75 4.34 3.97 1gwsA1 ALA 483 HB3 -0.53 0.06 -0.01 -0.04 1.41 0.90 1gwsA1 TYR 484 H -0.26 0.46 -0.11 -0.55 8.29 7.84 1gwsA1 TYR 484 HA -0.18 0.03 0.38 -0.75 4.56 4.04 1gwsA1 TYR 484 HB2 -0.06 0.08 0.17 -0.04 3.06 3.20 1gwsA1 TYR 484 HB3 -0.06 -0.02 0.02 -0.04 2.98 2.88 1gwsA1 TYR 484 HD2 -0.14 0.00 -0.05 -0.04 7.15 6.93 1gwsA1 TYR 484 HE2 -0.07 -0.05 -0.06 -0.04 6.85 6.63 1gwsA1 HIS 485 H 0.13 0.55 -0.15 -0.55 8.41 8.40 1gwsA1 HIS 485 HA -0.04 -0.02 0.23 -0.75 4.63 4.04 1gwsA1 HIS 485 HB2 -0.00 0.10 0.17 -0.04 3.26 3.49 1gwsA1 HIS 485 HB3 -0.01 -0.02 0.01 -0.04 3.20 3.13 1gwsA1 HIS 485 HD2 0.03 -0.07 -0.11 -0.04 6.97 6.77 1gwsA1 HIS 485 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 1gwsA1 GLN 486 H 0.02 0.68 -0.16 -0.55 8.47 8.46 1gwsA1 GLN 486 HA -0.01 -0.00 0.42 -0.75 4.36 4.02 1gwsA1 GLN 486 HB2 0.02 -0.07 0.10 -0.04 2.15 2.16 1gwsA1 GLN 486 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 1gwsA1 GLN 486 HG2 0.04 0.06 -0.16 -0.04 2.40 2.30 1gwsA1 GLN 486 HG3 0.03 -0.05 0.07 -0.04 2.39 2.40 1gwsA1 GLN 486 HE21 0.08 -0.03 0.01 -0.04 6.97 6.98 1gwsA1 GLN 486 HE22 0.10 0.06 0.01 -0.04 7.69 7.82 1gwsA1 GLN 487 H -0.14 0.60 -0.20 -0.55 8.47 8.17 1gwsA1 GLN 487 HA -0.38 0.09 0.48 -0.75 4.36 3.80 1gwsA1 GLN 487 HB2 -0.49 0.02 0.12 -0.04 2.15 1.75 1gwsA1 GLN 487 HB3 -0.29 -0.05 0.18 -0.04 2.02 1.82 1gwsA1 GLN 487 HG2 -0.42 -0.06 -0.14 -0.04 2.40 1.74 1gwsA1 GLN 487 HG3 -0.94 0.06 0.08 -0.04 2.39 1.54 1gwsA1 GLN 487 HE21 -0.39 0.29 0.15 -0.04 6.97 6.99 1gwsA1 GLN 487 HE22 -1.47 0.01 0.07 -0.04 7.69 6.26 1gwsA1 CYS 488 H -0.17 0.76 0.12 -0.55 8.50 8.66 1gwsA1 CYS 488 HA -0.35 0.02 0.31 -0.75 4.58 3.80 1gwsA1 CYS 488 HB2 -0.19 0.00 0.05 -0.04 2.97 2.79 1gwsA1 CYS 488 HB3 -0.28 -0.05 0.01 -0.04 2.97 2.62 1gwsA1 MET 489 H -0.15 0.59 -0.11 -0.55 8.47 8.26 1gwsA1 MET 489 HA -0.12 0.01 0.23 -0.75 4.52 3.89 1gwsA1 MET 489 HB2 -0.07 0.10 0.06 -0.04 2.15 2.20 1gwsA1 MET 489 HB3 -0.06 -0.11 0.06 -0.04 2.03 1.88 1gwsA1 MET 489 HG2 -0.17 -0.07 -0.03 -0.04 2.63 2.31 1gwsA1 MET 489 HG3 -0.16 0.16 0.15 -0.04 2.56 2.68 1gwsA1 MET 489 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 1gwsA1 GLY 490 H -0.11 0.44 -0.24 -0.55 8.43 7.98 1gwsA1 GLY 490 HA2 -0.02 -0.06 0.38 -0.51 4.01 3.81 1gwsA1 GLY 490 HA3 -0.04 0.19 0.33 -0.51 4.01 3.99 1gwsA1 CYS 491 H -0.17 0.53 -0.14 -0.55 8.50 8.17 1gwsA1 CYS 491 HA -0.02 0.09 0.55 -0.75 4.58 4.44 1gwsA1 CYS 491 HB2 -0.12 0.10 0.11 -0.04 2.97 3.02 1gwsA1 CYS 491 HB3 -0.20 0.05 0.14 -0.04 2.97 2.92 1gwsA1 HIS 492 H -0.22 0.49 -0.09 -0.55 8.41 8.05 1gwsA1 HIS 492 HA -0.01 -0.05 0.33 -0.75 4.63 4.14 1gwsA1 HIS 492 HB2 -0.04 0.10 0.13 -0.04 3.26 3.41 1gwsA1 HIS 492 HB3 -0.03 0.03 -0.02 -0.04 3.20 3.14 1gwsA1 HIS 492 HD2 -0.01 -0.06 -0.07 -0.04 6.97 6.78 1gwsA1 HIS 492 HE1 -0.03 -0.07 -0.07 -0.04 7.75 7.53 1gwsA1 ASP 493 H 0.04 0.51 -0.18 -0.55 8.40 8.23 1gwsA1 ASP 493 HA 0.03 0.02 0.42 -0.75 4.63 4.35 1gwsA1 ASP 493 HB2 0.02 0.15 0.08 -0.04 2.71 2.92 1gwsA1 ASP 493 HB3 0.02 -0.06 0.01 -0.04 2.70 2.62 1gwsA1 ARG 494 H 0.03 0.53 -0.06 -0.55 8.46 8.40 1gwsA1 ARG 494 HA 0.03 0.02 0.42 -0.75 4.34 4.05 1gwsA1 ARG 494 HB2 0.04 0.08 0.04 -0.04 1.90 2.02 1gwsA1 ARG 494 HB3 0.04 -0.10 -0.15 -0.04 1.80 1.55 1gwsA1 ARG 494 HG2 0.03 -0.08 0.01 -0.04 1.67 1.60 1gwsA1 ARG 494 HG3 0.03 0.07 0.05 -0.04 1.67 1.78 1gwsA1 ARG 494 HD2 0.05 -0.03 0.01 -0.04 3.22 3.22 1gwsA1 ARG 494 HD3 0.05 -0.06 -0.00 -0.04 3.22 3.16 1gwsA1 MET 495 H 0.05 0.55 -0.19 -0.55 8.47 8.34 1gwsA1 MET 495 HA 0.03 0.15 0.82 -0.75 4.52 4.77 1gwsA1 MET 495 HB2 0.06 0.00 0.00 -0.04 2.15 2.18 1gwsA1 MET 495 HB3 0.04 -0.08 0.07 -0.04 2.03 2.02 1gwsA1 MET 495 HG2 0.04 0.32 0.01 -0.04 2.63 2.97 1gwsA1 MET 495 HG3 0.05 0.02 -0.01 -0.04 2.56 2.58 1gwsA1 MET 495 HE3 0.04 0.05 0.03 -0.04 2.10 2.17 1gwsA1 LYS 496 H 0.03 0.26 -0.49 -0.55 8.42 7.66 1gwsA1 LYS 496 HA 0.01 0.02 0.31 -0.75 4.32 3.91 1gwsA1 LYS 496 HB2 0.01 0.15 0.00 -0.04 1.87 1.99 1gwsA1 LYS 496 HB3 0.00 -0.12 0.17 -0.04 1.79 1.80 1gwsA1 LYS 496 HG2 0.01 0.16 -0.22 -0.04 1.46 1.38 1gwsA1 LYS 496 HG3 0.01 -0.06 -0.10 -0.04 1.46 1.27 1gwsA1 LYS 496 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1gwsA1 LYS 496 HD3 0.01 -0.09 0.01 -0.04 1.68 1.57 1gwsA1 LYS 496 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 1gwsA1 LYS 496 HE3 0.01 0.11 0.06 -0.04 2.99 3.13 1gwsA1 ILE 497 H 0.02 0.48 -0.11 -0.55 8.25 8.09 1gwsA1 ILE 497 HA -0.04 0.02 0.52 -0.75 4.18 3.92 1gwsA1 ILE 497 HB -0.08 -0.02 0.08 -0.04 1.89 1.82 1gwsA1 ILE 497 HG12 0.03 0.04 -0.12 -0.04 1.49 1.40 1gwsA1 ILE 497 HG13 0.04 -0.04 -0.04 -0.04 1.21 1.13 1gwsA1 ILE 497 HG23 -0.24 -0.05 -0.16 -0.04 0.93 0.45 1gwsA1 ILE 497 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 1gwsA1 GLU 498 H -0.06 0.08 0.18 -0.55 8.60 8.25 1gwsA1 GLU 498 HA -0.04 0.14 0.45 -0.75 4.29 4.09 1gwsA1 GLU 498 HB2 -0.03 0.07 0.08 -0.04 2.09 2.17 1gwsA1 GLU 498 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 1gwsA1 GLU 498 HG2 -0.03 -0.04 -0.17 -0.04 2.34 2.06 1gwsA1 GLU 498 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 1gwsA1 LYS 499 H -0.10 0.19 0.03 -0.55 8.42 7.98 1gwsA1 LYS 499 HA -0.09 -0.02 0.61 -0.75 4.32 4.07 1gwsA1 LYS 499 HB2 -0.06 -0.02 0.01 -0.04 1.87 1.75 1gwsA1 LYS 499 HB3 -0.06 0.03 -0.11 -0.04 1.79 1.60 1gwsA1 LYS 499 HG2 -0.04 0.00 -0.10 -0.04 1.46 1.28 1gwsA1 LYS 499 HG3 -0.04 -0.02 -0.24 -0.04 1.46 1.11 1gwsA1 LYS 499 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.57 1gwsA1 LYS 499 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.58 1gwsA1 LYS 499 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1gwsA1 LYS 499 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1gwsA1 PRO 500 HA -0.07 0.01 0.35 -0.51 4.44 4.22 1gwsA1 PRO 500 HB2 -0.07 0.07 -0.17 -0.04 2.28 2.07 1gwsA1 PRO 500 HB3 -0.07 0.07 0.01 -0.04 2.02 1.99 1gwsA1 PRO 500 HG2 -0.08 0.01 -0.18 -0.04 2.03 1.74 1gwsA1 PRO 500 HG3 -0.01 0.07 -0.07 -0.04 2.03 1.98 1gwsA1 PRO 500 HD2 -0.26 0.15 0.40 -0.04 3.68 3.92 1gwsA1 PRO 500 HD3 -0.08 0.09 0.13 -0.04 3.65 3.75 1gwsA1 ALA 501 H -0.05 0.09 0.19 -0.55 8.40 8.08 1gwsA1 ALA 501 HA -0.04 0.34 0.80 -0.75 4.34 4.69 1gwsA1 ALA 501 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1gwsA1 ASN 502 H -0.02 0.30 0.09 -0.55 8.53 8.36 1gwsA1 ASN 502 HA -0.07 0.10 0.29 -0.75 4.76 4.33 1gwsA1 ASN 502 HB2 -0.02 0.00 0.07 -0.04 2.88 2.89 1gwsA1 ASN 502 HB3 -0.05 0.01 0.05 -0.04 2.79 2.76 1gwsA1 ASN 502 HD21 0.02 0.18 0.06 -0.04 7.03 7.26 1gwsA1 ASN 502 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1gwsA1 THR 503 H -0.03 0.05 -0.45 -0.55 8.28 7.30 1gwsA1 THR 503 HA -0.02 0.19 0.72 -0.75 4.39 4.53 1gwsA1 THR 503 HB -0.01 -0.02 0.09 -0.04 4.32 4.35 1gwsA1 THR 503 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 1gwsA1 ALA 504 H -0.05 0.91 -0.23 -0.55 8.40 8.48 1gwsA1 ALA 504 HA -0.02 0.12 0.63 -0.75 4.34 4.31 1gwsA1 ALA 504 HB3 -0.04 -0.02 0.15 -0.04 1.41 1.46 1gwsA1 CYS 505 H -0.02 0.43 -0.02 -0.55 8.50 8.34 1gwsA1 CYS 505 HA -0.17 0.09 0.32 -0.75 4.58 4.06 1gwsA1 CYS 505 HB2 0.07 -0.10 0.16 -0.04 2.97 3.07 1gwsA1 CYS 505 HB3 -0.10 0.05 0.07 -0.04 2.97 2.95 1gwsA1 VAL 506 H 0.02 0.08 -0.15 -0.55 8.24 7.63 1gwsA1 VAL 506 HA 0.04 0.29 -0.18 -0.75 4.13 3.53 1gwsA1 VAL 506 HB 0.06 -0.04 0.08 -0.04 2.12 2.18 1gwsA1 VAL 506 HG13 0.15 0.01 0.07 -0.04 0.97 1.15 1gwsA1 VAL 506 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 1gwsA1 ASP 507 H -0.07 0.41 -0.43 -0.55 8.40 7.76 1gwsA1 ASP 507 HA -0.04 0.04 0.39 -0.75 4.63 4.26 1gwsA1 ASP 507 HB2 -0.07 0.21 0.12 -0.04 2.71 2.93 1gwsA1 ASP 507 HB3 -0.06 -0.00 0.07 -0.04 2.70 2.66 1gwsA1 CYS 508 H -0.23 0.40 -0.20 -0.55 8.50 7.92 1gwsA1 CYS 508 HA -0.10 0.19 0.90 -0.75 4.58 4.81 1gwsA1 CYS 508 HB2 -0.53 0.09 0.01 -0.04 2.97 2.50 1gwsA1 CYS 508 HB3 -0.40 -0.06 -0.15 -0.04 2.97 2.32 1gwsA1 HIS 509 H -0.34 0.37 0.02 -0.55 8.41 7.91 1gwsA1 HIS 509 HA -0.03 0.10 0.29 -0.75 4.63 4.23 1gwsA1 HIS 509 HB2 -0.02 0.21 -0.03 -0.04 3.26 3.39 1gwsA1 HIS 509 HB3 -0.06 0.00 -0.02 -0.04 3.20 3.08 1gwsA1 HIS 509 HD2 -0.09 -0.02 -0.10 -0.04 6.97 6.72 1gwsA1 HIS 509 HE1 -0.49 -0.07 -0.02 -0.04 7.75 7.13 1gwsA1 LYS 510 H 0.08 0.12 0.03 -0.55 8.42 8.10 1gwsA1 LYS 510 HA 0.13 -0.04 0.49 -0.75 4.32 4.14 1gwsA1 LYS 510 HB2 0.07 -0.01 0.06 -0.04 1.87 1.95 1gwsA1 LYS 510 HB3 0.07 0.00 0.08 -0.04 1.79 1.90 1gwsA1 LYS 510 HG2 0.04 -0.05 0.07 -0.04 1.46 1.48 1gwsA1 LYS 510 HG3 0.04 0.18 0.10 -0.04 1.46 1.74 1gwsA1 LYS 510 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1gwsA1 LYS 510 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1gwsA1 LYS 510 HE2 0.01 0.07 0.01 -0.04 2.99 3.04 1gwsA1 LYS 510 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1gwsA1 GLU 511 H 0.13 0.04 0.19 -0.55 8.60 8.41 1gwsA1 GLU 511 HA 0.18 0.25 0.87 -0.75 4.29 4.84 1gwsA1 GLU 511 HB2 -0.06 0.03 0.13 -0.04 2.09 2.15 1gwsA1 GLU 511 HB3 -0.12 0.09 0.13 -0.04 1.99 2.04 1gwsA1 GLU 511 HG2 0.17 -0.06 0.12 -0.04 2.34 2.53 1gwsA1 GLU 511 HG3 0.05 -0.02 0.10 -0.04 2.34 2.44 1gwsA1 ARG 512 H -0.07 0.40 0.15 -0.55 8.46 8.38 1gwsA1 ARG 512 HA -0.04 0.03 0.11 -0.75 4.34 3.69